Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxo le Optimised B3LYP Attempt 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27864 -0.41796 0. C -2.46746 -1.09069 -0.00009 C -2.46745 0.2548 -0.00009 H 0.2991 -0.41796 -0.93316 H -3.20025 -1.86818 -0.00003 H -3.20023 1.0323 -0.00002 H 0.29862 -0.41796 0.93346 O -1.154 0.74848 -0.00025 O -1.15402 -1.58438 -0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4584 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4032 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4032 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5048 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4104 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4105 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4118 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4119 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2257 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6957 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.5997 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7046 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6956 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.5997 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7047 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2874 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.3519 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3094 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.3518 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3095 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -0.0224 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -179.9979 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.998 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 0.0143 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -179.9872 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -0.0144 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 179.9871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278638 -0.417957 0.000000 2 6 0 -2.467459 -1.090690 -0.000087 3 6 0 -2.467451 0.254802 -0.000086 4 1 0 0.299096 -0.417960 -0.933159 5 1 0 -3.200250 -1.868182 -0.000026 6 1 0 -3.200233 1.032302 -0.000023 7 1 0 0.298617 -0.417960 0.933457 8 8 0 -1.154002 0.748478 -0.000245 9 8 0 -1.154017 -1.584382 -0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996167 0.000000 5 H 3.261743 1.068399 2.245897 3.901193 0.000000 6 H 3.261743 2.245897 1.068399 3.901193 2.900484 7 H 1.097527 2.995872 2.995871 1.866616 3.900847 8 O 1.458366 2.260024 1.403162 2.083843 3.321753 9 O 1.458367 1.403161 2.260024 2.083844 2.065820 6 7 8 9 6 H 0.000000 7 H 3.900846 0.000000 8 O 2.065821 2.083862 0.000000 9 O 3.321752 2.083863 2.332860 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183157 -0.000005 0.000124 2 6 0 -1.005663 -0.672742 0.000037 3 6 0 -1.005657 0.672750 0.000038 4 1 0 1.760891 -0.000007 -0.933035 5 1 0 -1.738452 -1.450235 0.000098 6 1 0 -1.738441 1.450249 0.000101 7 1 0 1.760412 -0.000007 0.933581 8 8 0 0.307791 1.166429 -0.000121 9 8 0 0.307780 -1.166431 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839426 8.3698044 4.3920545 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.235842702226 -0.000009248297 0.000234176852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.235842702226 -0.000009248297 0.000234176852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.235842702226 -0.000009248297 0.000234176852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.235842702226 -0.000009248297 0.000234176852 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.900427335356 -1.271297557390 0.000069770678 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.900427335356 -1.271297557390 0.000069770678 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.900427335356 -1.271297557390 0.000069770678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.900427335356 -1.271297557390 0.000069770678 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.900416630274 1.271313836621 0.000071660404 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.900416630274 1.271313836621 0.000071660404 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.900416630274 1.271313836621 0.000071660404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.900416630274 1.271313836621 0.000071660404 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.327601739891 -0.000013022717 -1.763180771586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.327601739891 -0.000013022717 -1.763180771586 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.285199088105 -2.740546911187 0.000185043972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.285199088105 -2.740546911187 0.000185043972 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.285176475298 2.740573501677 0.000190713151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.285176475298 2.740573501677 0.000190713151 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.326696561073 -0.000013024288 1.764212263677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.326696561073 -0.000013024288 1.764212263677 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.581640650157 2.204230582635 -0.000228806051 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.581640650157 2.204230582635 -0.000228806051 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.581640650157 2.204230582635 -0.000228806051 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.581640650157 2.204230582635 -0.000228806051 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.581619955201 -2.204235923771 -0.000228806051 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.581619955201 -2.204235923771 -0.000228806051 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.581619955201 -2.204235923771 -0.000228806051 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.581619955201 -2.204235923771 -0.000228806051 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3568462781 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106632525 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.24D-01 1.46D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 4.71D-02 1.01D-01. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 1.24D-03 9.05D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 1.06D-05 8.18D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 2.54D-08 4.59D-05. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 2.24D-11 1.37D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 1.33D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 146 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17358 -19.17357 -10.29564 -10.23698 -10.23617 Alpha occ. eigenvalues -- -1.09075 -1.00136 -0.76514 -0.64605 -0.61217 Alpha occ. eigenvalues -- -0.53388 -0.50157 -0.44689 -0.43636 -0.38906 Alpha occ. eigenvalues -- -0.35560 -0.34929 -0.34073 -0.19202 Alpha virt. eigenvalues -- 0.03761 0.10304 0.11416 0.12107 0.14663 Alpha virt. eigenvalues -- 0.15792 0.16658 0.17944 0.32449 0.38300 Alpha virt. eigenvalues -- 0.48019 0.51548 0.52298 0.53608 0.58373 Alpha virt. eigenvalues -- 0.59637 0.62276 0.68294 0.73438 0.81369 Alpha virt. eigenvalues -- 0.82007 0.83614 0.87409 0.89751 0.96955 Alpha virt. eigenvalues -- 0.98989 1.02688 1.05113 1.06930 1.14512 Alpha virt. eigenvalues -- 1.20202 1.36139 1.39293 1.41132 1.45090 Alpha virt. eigenvalues -- 1.53321 1.57866 1.67348 1.71435 1.86897 Alpha virt. eigenvalues -- 1.90614 1.90951 1.93935 1.99409 2.03665 Alpha virt. eigenvalues -- 2.17809 2.17814 2.18744 2.21479 2.34537 Alpha virt. eigenvalues -- 2.38421 2.52177 2.52884 2.67734 2.70632 Alpha virt. eigenvalues -- 2.73189 2.82467 2.87559 3.08703 3.91622 Alpha virt. eigenvalues -- 3.97612 4.13489 4.29657 4.34970 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17358 -19.17357 -10.29564 -10.23698 -10.23617 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00000 0.00028 0.04847 -0.00051 0.00000 3 2PX 0.00000 -0.00026 -0.00091 -0.00014 0.00000 4 2PY -0.00040 0.00000 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 -0.00276 -0.01380 0.00257 0.00000 7 3PX 0.00001 0.00084 0.00070 -0.00165 0.00000 8 3PY 0.00111 -0.00001 0.00000 0.00000 -0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00023 -0.00874 0.00027 0.00000 11 4YY 0.00000 0.00043 -0.00878 0.00001 0.00000 12 4ZZ 0.00000 0.00005 -0.00871 -0.00014 0.00000 13 4XY 0.00024 0.00000 0.00000 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 -0.00011 0.70186 -0.70213 17 2S 0.00015 0.00021 -0.00035 0.03411 -0.03483 18 2PX 0.00029 0.00019 0.00001 0.00071 -0.00073 19 2PY -0.00008 -0.00013 -0.00016 -0.00044 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00172 -0.00120 0.00043 -0.00468 0.01162 22 3PX -0.00150 -0.00042 0.00102 -0.00015 0.00024 23 3PY 0.00016 0.00053 0.00081 0.00023 0.00298 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00015 0.00007 0.00014 -0.00653 0.00619 26 4YY 0.00014 -0.00002 -0.00002 -0.00658 0.00616 27 4ZZ 0.00004 -0.00001 -0.00014 -0.00694 0.00676 28 4XY -0.00006 -0.00011 0.00002 0.00001 -0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 -0.00001 -0.00011 0.70180 0.70218 32 2S -0.00014 0.00021 -0.00035 0.03411 0.03483 33 2PX -0.00029 0.00020 0.00001 0.00071 0.00073 34 2PY -0.00008 0.00014 0.00016 0.00044 -0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00170 -0.00124 0.00043 -0.00468 -0.01162 37 3PX 0.00149 -0.00045 0.00102 -0.00015 -0.00024 38 3PY 0.00015 -0.00053 -0.00081 -0.00023 0.00298 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00007 0.00014 -0.00653 -0.00619 41 4YY -0.00015 -0.00002 -0.00002 -0.00658 -0.00616 42 4ZZ -0.00004 -0.00001 -0.00014 -0.00694 -0.00676 43 4XY -0.00005 0.00011 -0.00002 -0.00001 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00016 -0.00016 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00266 0.00007 0.00000 48 5 H 1S 0.00000 0.00012 0.00008 -0.00045 0.00038 49 2S -0.00023 0.00015 0.00064 0.00120 -0.00103 50 6 H 1S 0.00000 0.00012 0.00008 -0.00045 -0.00038 51 2S 0.00023 0.00014 0.00064 0.00120 0.00103 52 7 H 1S 0.00000 0.00016 -0.00016 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00266 0.00007 0.00000 54 8 O 1S -0.69411 0.70975 -0.00008 0.00004 -0.00006 55 2S -0.01800 0.01848 -0.00008 0.00039 0.00004 56 2PX 0.00020 -0.00018 -0.00009 0.00004 0.00001 57 2PY 0.00063 -0.00062 -0.00001 -0.00007 0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00901 0.00896 0.00170 -0.00156 0.00090 60 3PX 0.00025 -0.00013 0.00059 0.00022 0.00069 61 3PY 0.00021 -0.00033 0.00023 0.00092 0.00005 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00571 -0.00584 -0.00027 -0.00021 -0.00054 64 4YY 0.00570 -0.00589 -0.00055 0.00013 -0.00016 65 4ZZ 0.00568 -0.00576 0.00004 0.00039 0.00016 66 4XY -0.00002 0.00000 0.00025 -0.00010 -0.00027 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.70975 0.69411 -0.00008 0.00004 0.00006 70 2S 0.01840 0.01807 -0.00008 0.00039 -0.00004 71 2PX -0.00021 -0.00018 -0.00009 0.00004 -0.00001 72 2PY 0.00064 0.00060 0.00001 0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00921 0.00876 0.00170 -0.00156 -0.00090 75 3PX -0.00025 -0.00012 0.00059 0.00022 -0.00069 76 3PY 0.00022 0.00033 -0.00023 -0.00092 0.00005 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00583 -0.00571 -0.00027 -0.00021 0.00054 79 4YY -0.00583 -0.00576 -0.00055 0.00013 0.00016 80 4ZZ -0.00581 -0.00563 0.00004 0.00039 -0.00016 81 4XY -0.00002 0.00000 -0.00025 0.00010 -0.00027 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.09075 -1.00136 -0.76514 -0.64605 -0.61217 1 1 C 1S -0.07904 0.00000 0.11576 -0.12865 0.00000 2 2S 0.15377 0.00000 -0.24301 0.27139 0.00000 3 2PX -0.08058 0.00000 -0.00470 0.08841 0.00000 4 2PY 0.00000 0.11721 0.00000 0.00000 0.20437 5 2PZ -0.00002 0.00000 0.00002 0.00003 0.00000 6 3S 0.02961 0.00000 -0.17448 0.25612 0.00000 7 3PX 0.01303 0.00000 -0.01205 0.03341 0.00000 8 3PY 0.00000 0.00627 0.00000 0.00000 0.05437 9 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 10 4XX 0.00664 0.00000 0.00740 -0.00445 0.00000 11 4YY 0.00670 0.00000 -0.00297 -0.01387 0.00000 12 4ZZ -0.00847 0.00000 0.00028 0.00800 0.00000 13 4XY 0.00000 -0.02293 0.00000 0.00000 -0.01884 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 16 2 C 1S -0.05859 0.04437 -0.12975 -0.07144 -0.10018 17 2S 0.10923 -0.08608 0.26236 0.14631 0.20826 18 2PX 0.07351 -0.07294 -0.00199 -0.11186 -0.00954 19 2PY 0.00825 0.04829 0.07420 0.16249 -0.15233 20 2PZ -0.00001 0.00001 0.00000 0.00002 0.00000 21 3S 0.03899 0.01285 0.17512 0.11731 0.18536 22 3PX -0.00477 0.03367 -0.01050 -0.03224 -0.01846 23 3PY -0.00226 0.03010 0.00810 0.02721 -0.03608 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01102 -0.01391 -0.00557 -0.01459 0.00439 26 4YY -0.00084 0.00762 0.00817 0.00691 -0.00132 27 4ZZ -0.00918 0.00678 -0.01409 -0.00450 -0.01110 28 4XY -0.00279 0.00744 0.00261 0.01164 0.00340 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05859 -0.04437 -0.12975 -0.07144 0.10018 32 2S 0.10923 0.08608 0.26236 0.14631 -0.20826 33 2PX 0.07350 0.07294 -0.00199 -0.11186 0.00954 34 2PY -0.00825 0.04829 -0.07420 -0.16249 -0.15233 35 2PZ -0.00001 -0.00001 0.00000 0.00002 0.00000 36 3S 0.03899 -0.01285 0.17512 0.11731 -0.18536 37 3PX -0.00477 -0.03367 -0.01050 -0.03224 0.01846 38 3PY 0.00226 0.03010 -0.00810 -0.02721 -0.03608 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 4XX 0.01102 0.01391 -0.00557 -0.01459 -0.00439 41 4YY -0.00084 -0.00762 0.00817 0.00691 0.00132 42 4ZZ -0.00918 -0.00678 -0.01409 -0.00450 0.01110 43 4XY 0.00279 0.00744 -0.00261 -0.01164 0.00340 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02540 0.00000 -0.07526 0.11903 0.00000 47 2S 0.00085 0.00000 -0.01602 0.03655 0.00000 48 5 H 1S 0.01365 -0.01602 0.07199 0.04374 0.13810 49 2S -0.00422 0.01383 0.01299 0.01000 0.05919 50 6 H 1S 0.01365 0.01602 0.07199 0.04374 -0.13810 51 2S -0.00422 -0.01383 0.01300 0.01000 -0.05919 52 7 H 1S 0.02540 0.00000 -0.07525 0.11903 0.00000 53 2S 0.00084 0.00000 -0.01602 0.03654 0.00000 54 8 O 1S -0.13136 -0.15238 0.01935 0.07139 -0.03053 55 2S 0.28481 0.33541 -0.04624 -0.16819 0.07108 56 2PX -0.02422 -0.03419 -0.15436 0.10116 0.24037 57 2PY -0.08418 -0.05925 0.03149 -0.08650 -0.05123 58 2PZ 0.00002 0.00002 0.00000 0.00002 0.00000 59 3S 0.29007 0.35894 -0.04845 -0.21459 0.09425 60 3PX -0.00831 -0.02339 -0.07349 0.03873 0.11636 61 3PY -0.05294 -0.03848 0.01339 -0.04980 -0.02313 62 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 63 4XX 0.00377 0.00555 0.00561 0.00021 -0.00919 64 4YY 0.00741 0.00018 -0.00574 0.00990 0.00381 65 4ZZ -0.00983 -0.00905 -0.00123 -0.00105 0.00005 66 4XY -0.00079 0.00138 0.01545 -0.00301 -0.01002 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.13136 0.15238 0.01935 0.07139 0.03053 70 2S 0.28481 -0.33541 -0.04624 -0.16819 -0.07108 71 2PX -0.02422 0.03419 -0.15436 0.10116 -0.24037 72 2PY 0.08418 -0.05925 -0.03149 0.08650 -0.05122 73 2PZ 0.00002 -0.00002 0.00000 0.00002 0.00000 74 3S 0.29007 -0.35894 -0.04845 -0.21459 -0.09425 75 3PX -0.00831 0.02339 -0.07349 0.03873 -0.11636 76 3PY 0.05294 -0.03848 -0.01339 0.04980 -0.02313 77 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 78 4XX 0.00377 -0.00555 0.00561 0.00021 0.00919 79 4YY 0.00741 -0.00018 -0.00574 0.00990 -0.00381 80 4ZZ -0.00983 0.00905 -0.00123 -0.00105 -0.00005 81 4XY 0.00079 0.00138 -0.01545 0.00301 -0.01002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53388 -0.50157 -0.44689 -0.43636 -0.38906 1 1 C 1S -0.01826 -0.00001 0.00000 -0.02918 0.03864 2 2S 0.04100 0.00002 0.00000 0.06102 -0.09524 3 2PX 0.20246 -0.00004 0.00000 0.30258 0.20042 4 2PY 0.00000 0.00000 0.22232 0.00000 0.00000 5 2PZ 0.00001 0.40011 0.00000 -0.00001 0.00009 6 3S 0.05674 0.00004 0.00000 0.07833 -0.10956 7 3PX 0.06995 -0.00003 0.00000 0.11678 0.08956 8 3PY 0.00000 0.00000 0.10515 0.00000 0.00000 9 3PZ 0.00000 0.16773 0.00000 -0.00001 0.00004 10 4XX -0.01413 0.00000 0.00000 0.00965 -0.01314 11 4YY -0.00283 0.00000 0.00000 -0.03484 0.00856 12 4ZZ 0.01292 0.00001 0.00000 0.02336 0.00607 13 4XY 0.00000 0.00000 -0.01129 0.00000 0.00000 14 4XZ -0.00001 0.00897 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01034 0.00001 0.03667 -0.00414 -0.01398 17 2S 0.02112 -0.00001 -0.07379 0.01377 0.03041 18 2PX -0.15787 0.00007 0.24278 0.23022 -0.01261 19 2PY -0.24416 -0.00006 0.07472 -0.04236 0.30067 20 2PZ 0.00001 0.09170 -0.00004 -0.00008 0.00000 21 3S 0.04915 -0.00001 -0.11984 0.01133 0.05702 22 3PX -0.04329 0.00002 0.07049 0.08307 -0.01309 23 3PY -0.07030 -0.00002 -0.00338 -0.01536 0.06348 24 3PZ 0.00000 0.04373 -0.00002 -0.00004 0.00000 25 4XX -0.00034 0.00001 0.00967 0.00510 -0.01880 26 4YY 0.00419 0.00000 -0.00696 -0.00311 0.00768 27 4ZZ -0.00015 0.00000 0.00075 -0.00298 0.00134 28 4XY -0.00304 0.00000 -0.02982 -0.00832 -0.01182 29 4XZ 0.00000 0.00886 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00171 0.00000 0.00000 0.00000 31 3 C 1S -0.01034 0.00001 -0.03667 -0.00414 -0.01398 32 2S 0.02112 -0.00001 0.07379 0.01377 0.03041 33 2PX -0.15787 0.00006 -0.24278 0.23022 -0.01261 34 2PY 0.24416 0.00006 0.07472 0.04236 -0.30067 35 2PZ 0.00001 0.09170 0.00004 -0.00008 0.00000 36 3S 0.04915 -0.00001 0.11984 0.01133 0.05702 37 3PX -0.04329 0.00002 -0.07049 0.08307 -0.01309 38 3PY 0.07030 0.00002 -0.00338 0.01536 -0.06348 39 3PZ 0.00000 0.04373 0.00002 -0.00004 0.00000 40 4XX -0.00034 0.00001 -0.00967 0.00510 -0.01880 41 4YY 0.00419 0.00000 0.00696 -0.00311 0.00768 42 4ZZ -0.00015 0.00000 -0.00075 -0.00298 0.00134 43 4XY 0.00304 0.00000 -0.02982 0.00832 0.01182 44 4XZ 0.00000 0.00886 0.00000 -0.00001 0.00000 45 4YZ 0.00000 -0.00171 0.00000 0.00000 0.00000 46 4 H 1S 0.07042 -0.17429 0.00000 0.13650 0.02035 47 2S 0.04558 -0.10642 0.00000 0.09839 0.03830 48 5 H 1S 0.15227 -0.00001 -0.18817 -0.07454 -0.12885 49 2S 0.09538 0.00000 -0.15370 -0.06141 -0.13342 50 6 H 1S 0.15227 -0.00001 0.18817 -0.07454 -0.12885 51 2S 0.09538 0.00000 0.15370 -0.06141 -0.13342 52 7 H 1S 0.07038 0.17434 0.00000 0.13641 0.02040 53 2S 0.04558 0.10645 0.00000 0.09833 0.03834 54 8 O 1S -0.02594 0.00001 0.01561 0.02762 -0.04781 55 2S 0.05999 -0.00002 -0.03537 -0.05959 0.09521 56 2PX 0.00144 -0.00008 0.27087 -0.29202 0.09866 57 2PY 0.19276 0.00002 -0.02750 0.02452 0.27801 58 2PZ -0.00001 0.21631 0.00004 -0.00006 -0.00002 59 3S 0.08245 -0.00005 -0.07564 -0.12479 0.22006 60 3PX 0.00800 -0.00004 0.13910 -0.16066 0.07100 61 3PY 0.11561 0.00002 -0.00652 0.01063 0.17161 62 3PZ 0.00000 0.12652 0.00002 -0.00004 -0.00001 63 4XX 0.01144 0.00000 0.00306 0.00975 -0.00046 64 4YY -0.01684 0.00000 0.00171 -0.00233 -0.02048 65 4ZZ 0.00404 0.00001 0.00132 0.00160 -0.00096 66 4XY -0.01062 0.00000 -0.01164 0.01153 -0.00031 67 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.01569 0.00000 0.00000 0.00000 69 9 O 1S -0.02594 0.00001 -0.01561 0.02762 -0.04781 70 2S 0.05999 -0.00002 0.03537 -0.05959 0.09521 71 2PX 0.00144 -0.00008 -0.27087 -0.29202 0.09866 72 2PY -0.19276 -0.00002 -0.02750 -0.02452 -0.27801 73 2PZ -0.00001 0.21631 -0.00004 -0.00006 -0.00001 74 3S 0.08245 -0.00005 0.07564 -0.12480 0.22006 75 3PX 0.00800 -0.00004 -0.13911 -0.16066 0.07100 76 3PY -0.11561 -0.00002 -0.00652 -0.01063 -0.17161 77 3PZ 0.00000 0.12652 -0.00002 -0.00004 -0.00001 78 4XX 0.01144 0.00000 -0.00306 0.00975 -0.00046 79 4YY -0.01684 0.00000 -0.00171 -0.00233 -0.02048 80 4ZZ 0.00404 0.00001 -0.00132 0.00160 -0.00096 81 4XY 0.01062 0.00000 -0.01164 -0.01153 0.00031 82 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.01569 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35560 -0.34929 -0.34073 -0.19202 0.03761 1 1 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 2 2S -0.00002 0.00000 0.00000 0.00002 0.00000 3 2PX 0.00008 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.19428 -0.00036 0.00000 0.00016 5 2PZ -0.26124 0.00000 0.00000 -0.08400 0.00000 6 3S -0.00003 0.00000 0.00000 0.00001 0.00000 7 3PX 0.00002 0.00000 0.00000 0.00003 0.00000 8 3PY 0.00000 -0.01603 -0.00001 0.00000 0.00027 9 3PZ -0.05069 0.00000 0.00000 0.04380 0.00000 10 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 12 4ZZ -0.00001 0.00000 0.00000 -0.00002 0.00000 13 4XY 0.00000 0.02533 0.00004 0.00000 0.00001 14 4XZ -0.02940 0.00000 0.00000 -0.02426 0.00000 15 4YZ 0.00000 -0.00005 0.02601 0.00000 0.01756 16 2 C 1S -0.00001 -0.03256 -0.00006 0.00000 0.00000 17 2S 0.00001 0.07581 0.00015 0.00001 -0.00001 18 2PX 0.00007 0.09192 0.00012 -0.00002 0.00002 19 2PY 0.00001 -0.00138 0.00000 0.00001 0.00002 20 2PZ 0.27462 0.00023 -0.12438 -0.31399 0.44634 21 3S 0.00002 0.11533 0.00023 0.00000 0.00004 22 3PX 0.00003 -0.02396 -0.00008 -0.00003 0.00004 23 3PY -0.00001 0.05504 0.00011 -0.00001 0.00007 24 3PZ 0.16290 0.00018 -0.09559 -0.23103 0.61280 25 4XX 0.00000 0.01256 0.00002 0.00000 0.00000 26 4YY 0.00000 -0.01267 -0.00002 0.00000 0.00000 27 4ZZ 0.00000 -0.00281 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00407 0.00001 0.00000 0.00000 29 4XZ 0.00943 0.00003 -0.01419 0.01515 -0.00794 30 4YZ 0.00767 -0.00002 0.01031 -0.01971 -0.02446 31 3 C 1S -0.00001 0.03256 0.00006 0.00000 0.00000 32 2S 0.00001 -0.07581 -0.00015 0.00001 0.00001 33 2PX 0.00007 -0.09193 -0.00012 -0.00002 -0.00002 34 2PY -0.00001 -0.00138 0.00000 -0.00001 0.00002 35 2PZ 0.27462 -0.00023 0.12438 -0.31399 -0.44634 36 3S 0.00002 -0.11533 -0.00023 0.00000 -0.00005 37 3PX 0.00003 0.02396 0.00008 -0.00003 -0.00004 38 3PY 0.00001 0.05504 0.00011 0.00001 0.00007 39 3PZ 0.16290 -0.00018 0.09559 -0.23103 -0.61280 40 4XX 0.00000 -0.01256 -0.00002 0.00000 0.00000 41 4YY 0.00000 0.01267 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00281 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00407 0.00001 0.00000 0.00000 44 4XZ 0.00943 -0.00003 0.01419 0.01515 0.00794 45 4YZ -0.00767 -0.00002 0.01031 0.01971 -0.02446 46 4 H 1S 0.16322 0.00000 0.00000 0.09993 0.00000 47 2S 0.17213 0.00000 0.00000 0.16736 0.00000 48 5 H 1S -0.00002 -0.00169 0.00002 -0.00001 0.00001 49 2S -0.00002 -0.02376 -0.00002 -0.00002 0.00005 50 6 H 1S -0.00002 0.00169 -0.00002 -0.00001 -0.00001 51 2S -0.00002 0.02376 0.00002 -0.00002 -0.00005 52 7 H 1S -0.16323 0.00000 0.00000 -0.09996 0.00000 53 2S -0.17212 0.00000 0.00000 -0.16747 0.00000 54 8 O 1S 0.00000 -0.03949 -0.00007 0.00000 0.00002 55 2S 0.00000 0.08110 0.00014 -0.00001 -0.00003 56 2PX -0.00002 0.06707 0.00010 0.00002 -0.00004 57 2PY 0.00003 0.43697 0.00091 0.00002 0.00006 58 2PZ 0.23049 -0.00088 0.44100 0.34703 0.18741 59 3S -0.00002 0.14138 0.00022 0.00001 -0.00022 60 3PX -0.00001 0.05209 0.00008 0.00002 -0.00006 61 3PY 0.00002 0.29441 0.00062 0.00001 0.00008 62 3PZ 0.15279 -0.00062 0.31122 0.28500 0.21290 63 4XX 0.00000 -0.00103 0.00000 0.00000 0.00002 64 4YY 0.00000 -0.02132 -0.00005 0.00000 0.00000 65 4ZZ 0.00000 0.00286 0.00001 0.00000 0.00001 66 4XY 0.00000 -0.00819 -0.00001 0.00000 0.00000 67 4XZ -0.01447 0.00002 -0.00744 0.00121 0.01637 68 4YZ -0.00852 0.00004 -0.01724 -0.00802 -0.00510 69 9 O 1S 0.00000 0.03949 0.00007 0.00000 -0.00002 70 2S 0.00000 -0.08110 -0.00014 -0.00001 0.00003 71 2PX -0.00002 -0.06706 -0.00010 0.00002 0.00004 72 2PY -0.00003 0.43697 0.00091 -0.00002 0.00006 73 2PZ 0.23050 0.00088 -0.44100 0.34703 -0.18741 74 3S -0.00002 -0.14138 -0.00022 0.00001 0.00022 75 3PX -0.00001 -0.05209 -0.00008 0.00002 0.00006 76 3PY -0.00003 0.29441 0.00062 -0.00001 0.00008 77 3PZ 0.15279 0.00062 -0.31121 0.28500 -0.21290 78 4XX 0.00000 0.00103 0.00000 0.00000 -0.00002 79 4YY 0.00000 0.02132 0.00005 0.00000 0.00000 80 4ZZ 0.00000 -0.00286 -0.00001 0.00000 -0.00001 81 4XY 0.00000 -0.00819 -0.00001 0.00000 0.00000 82 4XZ -0.01447 -0.00002 0.00744 0.00121 -0.01637 83 4YZ 0.00852 0.00004 -0.01724 0.00802 -0.00510 21 22 23 24 25 V V V V V Eigenvalues -- 0.10304 0.11416 0.12107 0.14663 0.15792 1 1 C 1S 0.00000 -0.10152 -0.02471 -0.07235 0.00000 2 2S 0.00000 0.17468 0.02441 0.11982 0.00000 3 2PX 0.00000 0.29573 0.13547 -0.20909 0.00000 4 2PY 0.43017 0.00000 0.00000 0.00000 -0.21655 5 2PZ 0.00000 0.00005 0.00002 -0.00013 0.00000 6 3S -0.00001 1.56003 0.49041 0.72917 0.00000 7 3PX 0.00000 0.79659 0.39039 -0.61254 0.00000 8 3PY 0.98425 0.00000 -0.00001 0.00000 -0.47400 9 3PZ 0.00000 0.00014 0.00001 -0.00031 0.00000 10 4XX 0.00000 -0.00287 -0.00473 -0.02117 0.00000 11 4YY 0.00000 -0.00345 0.01345 -0.00326 0.00000 12 4ZZ 0.00000 -0.02096 -0.01219 0.01289 0.00000 13 4XY 0.03468 0.00000 0.00000 0.00000 -0.00789 14 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.05022 -0.00921 -0.01220 -0.06522 0.08790 17 2S -0.12046 0.05533 0.04380 0.08573 -0.18130 18 2PX -0.09798 -0.07315 0.30666 -0.00112 0.17914 19 2PY 0.10984 -0.04088 0.05716 -0.16954 0.04295 20 2PZ -0.00010 0.00004 -0.00002 -0.00001 0.00002 21 3S -0.22768 0.08805 -0.13011 1.23052 -0.94025 22 3PX 0.04444 -0.25284 0.65468 0.08060 0.91351 23 3PY 0.50047 -0.04696 0.07267 -0.63966 0.44963 24 3PZ -0.00017 0.00005 -0.00006 -0.00003 -0.00001 25 4XX 0.01400 0.00324 -0.01924 -0.01906 0.00874 26 4YY -0.00307 0.00100 0.01478 0.00742 0.02018 27 4ZZ -0.00356 -0.00136 0.00637 0.00801 -0.00373 28 4XY 0.00665 -0.00930 0.03470 0.00101 -0.01501 29 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05022 -0.00921 -0.01220 -0.06523 -0.08790 32 2S 0.12046 0.05533 0.04380 0.08573 0.18130 33 2PX 0.09798 -0.07314 0.30666 -0.00112 -0.17914 34 2PY 0.10984 0.04088 -0.05717 0.16954 0.04295 35 2PZ 0.00010 0.00004 -0.00002 -0.00001 -0.00002 36 3S 0.22768 0.08806 -0.13011 1.23053 0.94024 37 3PX -0.04442 -0.25284 0.65468 0.08059 -0.91351 38 3PY 0.50046 0.04697 -0.07268 0.63967 0.44963 39 3PZ 0.00017 0.00005 -0.00006 -0.00003 0.00002 40 4XX -0.01400 0.00324 -0.01924 -0.01906 -0.00874 41 4YY 0.00307 0.00100 0.01478 0.00742 -0.02018 42 4ZZ 0.00356 -0.00136 0.00637 0.00801 0.00373 43 4XY 0.00665 0.00930 -0.03470 -0.00101 -0.01501 44 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.06442 -0.05819 -0.01006 0.00000 47 2S 0.00001 -1.25778 -0.50722 -0.06310 0.00000 48 5 H 1S 0.07508 -0.02946 0.07933 -0.03657 0.03448 49 2S 0.67528 -0.38220 0.81037 -1.09987 1.55656 50 6 H 1S -0.07508 -0.02946 0.07933 -0.03657 -0.03448 51 2S -0.67526 -0.38221 0.81038 -1.09989 -1.55655 52 7 H 1S 0.00000 -0.06439 -0.05816 -0.01004 0.00000 53 2S 0.00001 -1.25762 -0.50703 -0.06268 0.00000 54 8 O 1S 0.07544 -0.01914 0.03910 0.07077 -0.02628 55 2S -0.12153 0.04287 -0.07189 -0.07965 0.00136 56 2PX -0.08902 -0.06116 0.21438 0.08135 0.14393 57 2PY 0.13970 -0.04712 0.06611 0.15930 -0.00438 58 2PZ -0.00012 -0.00002 -0.00003 -0.00002 0.00004 59 3S -0.80733 0.23203 -0.42821 -0.96041 0.50716 60 3PX -0.15509 -0.15497 0.31276 0.21615 0.13826 61 3PY 0.23159 -0.13389 0.12451 0.31486 -0.15712 62 3PZ -0.00017 -0.00001 -0.00003 -0.00005 0.00007 63 4XX 0.04195 0.01425 0.01336 0.02701 -0.01521 64 4YY 0.00765 0.00190 0.00768 0.02096 -0.01739 65 4ZZ 0.02099 -0.01302 0.00606 0.04078 -0.01698 66 4XY 0.00308 -0.00176 0.00199 -0.01383 0.00795 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.07544 -0.01914 0.03910 0.07077 0.02627 70 2S 0.12153 0.04287 -0.07189 -0.07965 -0.00136 71 2PX 0.08903 -0.06116 0.21438 0.08134 -0.14393 72 2PY 0.13970 0.04712 -0.06611 -0.15930 -0.00438 73 2PZ 0.00012 -0.00002 -0.00003 -0.00002 -0.00004 74 3S 0.80733 0.23205 -0.42822 -0.96041 -0.50715 75 3PX 0.15510 -0.15497 0.31275 0.21615 -0.13827 76 3PY 0.23159 0.13390 -0.12452 -0.31486 -0.15712 77 3PZ 0.00017 -0.00001 -0.00003 -0.00004 -0.00007 78 4XX -0.04195 0.01425 0.01336 0.02701 0.01521 79 4YY -0.00765 0.00190 0.00768 0.02096 0.01739 80 4ZZ -0.02099 -0.01302 0.00606 0.04078 0.01698 81 4XY 0.00308 0.00176 -0.00199 0.01383 0.00795 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.16658 0.17944 0.32449 0.38300 0.48019 1 1 C 1S 0.00011 -0.13133 0.00000 0.00000 -0.00171 2 2S -0.00019 0.23096 0.00000 0.00000 0.32072 3 2PX 0.00032 -0.25262 0.00000 0.00000 -0.56649 4 2PY 0.00000 0.00000 -0.08496 0.40184 0.00000 5 2PZ -0.50125 -0.00044 0.00000 0.00000 -0.00013 6 3S -0.00139 1.61264 0.00000 0.00000 -0.89598 7 3PX 0.00097 -0.80235 0.00000 0.00000 1.36332 8 3PY 0.00000 0.00001 -0.84363 -0.44955 0.00000 9 3PZ -1.36411 -0.00121 0.00000 0.00000 0.00029 10 4XX 0.00000 -0.00671 0.00000 0.00000 0.03383 11 4YY 0.00003 -0.03326 0.00000 0.00000 -0.03994 12 4ZZ -0.00002 0.03185 0.00000 0.00000 -0.01216 13 4XY 0.00000 0.00000 -0.01419 0.02185 0.00000 14 4XZ 0.00990 -0.00001 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 16 2 C 1S -0.00003 0.04741 -0.00255 -0.11732 0.01037 17 2S 0.00005 -0.09529 -0.01779 0.09168 0.27190 18 2PX 0.00002 -0.02837 -0.22051 0.25760 -0.28968 19 2PY -0.00009 0.17148 0.18035 0.17714 0.29687 20 2PZ -0.00998 -0.00001 0.00004 -0.00005 0.00002 21 3S 0.00032 -0.67745 1.12346 3.25360 -0.18187 22 3PX 0.00005 -0.06259 -1.00978 1.31550 0.41045 23 3PY -0.00008 0.27742 1.80410 2.49450 -0.35197 24 3PZ 0.00838 0.00000 0.00016 -0.00014 0.00001 25 4XX 0.00000 0.00057 0.01701 0.00022 0.02181 26 4YY 0.00000 0.00341 -0.01726 -0.03582 0.07917 27 4ZZ 0.00000 -0.00094 -0.01003 0.01540 -0.02733 28 4XY 0.00001 -0.01537 0.00511 -0.00351 -0.01088 29 4XZ -0.00195 0.00000 -0.00001 0.00001 -0.00001 30 4YZ -0.00723 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00003 0.04741 0.00255 0.11732 0.01037 32 2S 0.00005 -0.09529 0.01779 -0.09168 0.27190 33 2PX 0.00002 -0.02837 0.22051 -0.25760 -0.28968 34 2PY 0.00009 -0.17148 0.18035 0.17714 -0.29687 35 2PZ -0.00998 -0.00001 -0.00004 0.00005 0.00002 36 3S 0.00032 -0.67745 -1.12347 -3.25359 -0.18187 37 3PX 0.00005 -0.06258 1.00980 -1.31548 0.41046 38 3PY 0.00009 -0.27742 1.80409 2.49451 0.35197 39 3PZ 0.00838 0.00000 -0.00016 0.00014 0.00001 40 4XX 0.00000 0.00057 -0.01701 -0.00022 0.02181 41 4YY 0.00000 0.00341 0.01726 0.03582 0.07917 42 4ZZ 0.00000 -0.00094 0.01003 -0.01540 -0.02733 43 4XY -0.00001 0.01537 0.00511 -0.00351 0.01088 44 4XZ -0.00195 0.00000 0.00001 -0.00001 -0.00001 45 4YZ 0.00723 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.05347 0.04684 0.00000 0.00000 -0.09699 47 2S -1.57111 -0.33904 0.00000 0.00000 -0.07165 48 5 H 1S 0.00002 -0.03937 0.03498 -0.13890 0.17002 49 2S -0.00025 0.59245 0.24346 1.32283 0.00997 50 6 H 1S 0.00002 -0.03937 -0.03498 0.13890 0.17002 51 2S -0.00026 0.59246 -0.24345 -1.32283 0.00997 52 7 H 1S 0.05342 0.04689 0.00000 0.00000 -0.09699 53 2S 1.57179 -0.33676 0.00000 0.00000 -0.07161 54 8 O 1S -0.00003 0.03132 0.03150 -0.03861 -0.01657 55 2S 0.00004 -0.03840 -0.05691 0.03085 -0.03436 56 2PX 0.00014 -0.22858 0.28325 -0.19893 -0.12429 57 2PY -0.00019 0.23292 -0.07307 -0.00995 0.06090 58 2PZ 0.08677 0.00005 0.00001 -0.00001 -0.00003 59 3S 0.00043 -0.43859 -0.45811 0.88583 0.49684 60 3PX 0.00023 -0.41981 0.70392 -0.30242 0.05228 61 3PY -0.00035 0.44929 -0.14464 -0.37223 -0.35453 62 3PZ 0.19677 0.00012 0.00000 0.00006 0.00002 63 4XX 0.00000 0.00022 -0.00086 -0.00931 -0.04775 64 4YY -0.00001 0.01428 0.01563 0.00554 0.05203 65 4ZZ -0.00002 0.01821 0.00708 -0.03280 -0.05663 66 4XY 0.00000 -0.00801 -0.02015 -0.03952 -0.04438 67 4XZ -0.00376 -0.00001 0.00000 0.00001 0.00001 68 4YZ 0.01067 0.00001 0.00000 -0.00001 -0.00001 69 9 O 1S -0.00003 0.03132 -0.03150 0.03861 -0.01657 70 2S 0.00004 -0.03840 0.05691 -0.03085 -0.03436 71 2PX 0.00014 -0.22858 -0.28325 0.19893 -0.12429 72 2PY 0.00019 -0.23292 -0.07307 -0.00995 -0.06090 73 2PZ 0.08677 0.00005 -0.00001 0.00001 -0.00003 74 3S 0.00043 -0.43857 0.45812 -0.88584 0.49684 75 3PX 0.00023 -0.41982 -0.70392 0.30242 0.05228 76 3PY 0.00035 -0.44928 -0.14463 -0.37224 0.35453 77 3PZ 0.19677 0.00012 0.00000 -0.00006 0.00002 78 4XX 0.00000 0.00022 0.00086 0.00931 -0.04775 79 4YY -0.00001 0.01428 -0.01563 -0.00553 0.05203 80 4ZZ -0.00002 0.01821 -0.00708 0.03280 -0.05663 81 4XY 0.00000 0.00801 -0.02015 -0.03952 0.04438 82 4XZ -0.00376 -0.00001 0.00000 -0.00001 0.00001 83 4YZ -0.01067 -0.00001 0.00000 -0.00001 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.51548 0.52298 0.53608 0.58373 0.59637 1 1 C 1S -0.02541 -0.00003 0.00000 0.00212 0.00000 2 2S 0.26638 0.00025 0.00000 -0.06567 0.00000 3 2PX -0.64873 -0.00078 0.00000 -0.07364 0.00000 4 2PY 0.00000 0.00000 -0.86783 0.00000 0.02729 5 2PZ -0.00045 0.23336 0.00000 -0.00011 0.00000 6 3S -0.49210 -0.00045 0.00000 0.14222 0.00000 7 3PX 1.27953 0.00143 0.00000 0.65404 0.00000 8 3PY 0.00000 0.00000 1.51286 0.00000 -0.08881 9 3PZ 0.00106 -0.63052 0.00000 0.00047 0.00000 10 4XX 0.00080 -0.00002 0.00000 0.05238 0.00000 11 4YY -0.02957 -0.00004 0.00000 0.01322 0.00000 12 4ZZ -0.02349 -0.00001 0.00000 -0.05772 0.00000 13 4XY 0.00000 0.00000 -0.06494 0.00000 -0.03158 14 4XZ -0.00005 0.04910 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00002 16 2 C 1S -0.03553 -0.00004 -0.06117 -0.01947 0.03557 17 2S -0.05027 0.00003 0.09992 -0.67467 0.27271 18 2PX 0.31105 0.00040 0.10797 -0.25642 0.51686 19 2PY -0.28781 -0.00031 0.14938 0.04512 -0.45604 20 2PZ -0.00071 0.65995 0.00009 0.00016 -0.00003 21 3S -0.18524 -0.00035 1.25349 1.19097 -0.94145 22 3PX -0.28069 -0.00038 0.31436 0.58533 -1.25710 23 3PY 0.55206 0.00063 0.90315 -0.22094 0.39579 24 3PZ 0.00070 -0.61589 -0.00018 -0.00019 0.00011 25 4XX -0.05171 -0.00005 -0.02048 -0.03872 -0.04578 26 4YY -0.02457 -0.00001 -0.02810 -0.08195 0.10373 27 4ZZ 0.01436 0.00001 0.02575 0.00993 -0.01280 28 4XY 0.02057 0.00003 -0.02243 -0.10077 0.01187 29 4XZ -0.00001 0.01352 0.00000 0.00001 0.00001 30 4YZ -0.00003 0.03387 0.00000 0.00002 0.00000 31 3 C 1S -0.03553 -0.00004 0.06117 -0.01947 -0.03557 32 2S -0.05027 0.00003 -0.09992 -0.67467 -0.27272 33 2PX 0.31105 0.00040 -0.10797 -0.25642 -0.51687 34 2PY 0.28781 0.00031 0.14938 -0.04512 -0.45603 35 2PZ -0.00071 0.65995 -0.00010 0.00016 0.00003 36 3S -0.18525 -0.00035 -1.25349 1.19097 0.94146 37 3PX -0.28070 -0.00038 -0.31435 0.58532 1.25710 38 3PY -0.55205 -0.00063 0.90315 0.22093 0.39578 39 3PZ 0.00070 -0.61589 0.00019 -0.00019 -0.00011 40 4XX -0.05171 -0.00005 0.02048 -0.03872 0.04578 41 4YY -0.02457 -0.00001 0.02810 -0.08195 -0.10373 42 4ZZ 0.01436 0.00001 -0.02575 0.00993 0.01280 43 4XY -0.02057 -0.00003 -0.02243 0.10077 0.01187 44 4XZ -0.00001 0.01352 0.00000 0.00001 -0.00001 45 4YZ 0.00003 -0.03387 0.00000 -0.00002 0.00000 46 4 H 1S -0.16043 -0.16317 0.00000 -0.22801 0.00000 47 2S -0.10038 -0.16167 0.00000 -0.14133 0.00000 48 5 H 1S -0.16842 -0.00016 -0.17179 -0.36248 0.22986 49 2S 0.24380 0.00028 0.51975 0.18666 -0.19546 50 6 H 1S -0.16842 -0.00016 0.17179 -0.36248 -0.22987 51 2S 0.24379 0.00028 -0.51975 0.18666 0.19546 52 7 H 1S -0.16077 0.16288 0.00000 -0.22826 0.00000 53 2S -0.10076 0.16153 0.00000 -0.14142 0.00000 54 8 O 1S 0.00512 0.00001 -0.00807 0.01605 0.00754 55 2S -0.25809 -0.00031 0.11424 -0.03717 -0.01102 56 2PX 0.04339 0.00004 -0.01895 -0.10276 -0.14246 57 2PY 0.23622 0.00028 -0.25534 -0.21974 -0.15896 58 2PZ -0.00019 0.12558 0.00002 -0.00001 0.00001 59 3S 0.95211 0.00105 -0.45919 -0.43728 -0.67705 60 3PX -0.07959 -0.00013 -0.31560 0.28264 0.29432 61 3PY -0.24638 -0.00025 0.04512 0.16997 0.13287 62 3PZ -0.00014 0.15217 -0.00007 -0.00007 -0.00004 63 4XX -0.01113 -0.00003 -0.02244 -0.06218 -0.11037 64 4YY -0.01744 -0.00003 0.00532 -0.01150 0.01341 65 4ZZ -0.11680 -0.00013 0.04773 0.03660 0.03917 66 4XY -0.00731 -0.00001 0.06397 -0.04250 -0.03959 67 4XZ 0.00002 -0.02239 -0.00001 0.00002 0.00002 68 4YZ -0.00001 -0.00386 0.00003 0.00000 0.00000 69 9 O 1S 0.00512 0.00001 0.00807 0.01605 -0.00754 70 2S -0.25809 -0.00031 -0.11424 -0.03717 0.01102 71 2PX 0.04339 0.00004 0.01895 -0.10276 0.14246 72 2PY -0.23622 -0.00028 -0.25534 0.21974 -0.15896 73 2PZ -0.00019 0.12558 -0.00002 -0.00001 -0.00001 74 3S 0.95211 0.00106 0.45918 -0.43728 0.67705 75 3PX -0.07958 -0.00013 0.31560 0.28264 -0.29432 76 3PY 0.24638 0.00025 0.04512 -0.16998 0.13287 77 3PZ -0.00014 0.15217 0.00007 -0.00007 0.00003 78 4XX -0.01113 -0.00003 0.02244 -0.06218 0.11037 79 4YY -0.01744 -0.00003 -0.00532 -0.01150 -0.01341 80 4ZZ -0.11680 -0.00013 -0.04772 0.03660 -0.03917 81 4XY 0.00731 0.00001 0.06397 0.04251 -0.03959 82 4XZ 0.00002 -0.02239 0.00001 0.00002 -0.00002 83 4YZ 0.00001 0.00386 0.00003 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62276 0.68294 0.73438 0.81369 0.82007 1 1 C 1S 0.00000 0.00001 0.02315 0.07613 0.00014 2 2S 0.00000 -0.00003 0.36949 -0.16262 -0.00057 3 2PX 0.00000 0.00016 -0.07393 -0.32190 -0.00044 4 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.65453 -0.00046 0.00187 -0.88375 6 3S 0.00000 -0.00005 -0.78853 0.12680 0.00077 7 3PX 0.00000 -0.00050 -0.49209 0.83003 0.00147 8 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.94004 0.00107 -0.00391 1.77396 10 4XX 0.00000 0.00007 -0.06494 0.07959 0.00011 11 4YY 0.00000 -0.00005 0.11525 -0.09934 -0.00026 12 4ZZ 0.00000 -0.00002 0.04642 0.08207 0.00023 13 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.10889 0.00002 -0.00035 0.18443 15 4YZ 0.00349 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00001 -0.00590 -0.02458 -0.00004 17 2S 0.00002 -0.00005 0.24826 -0.32635 -0.00085 18 2PX -0.00004 -0.00003 0.31261 -0.19856 -0.00048 19 2PY 0.00002 -0.00007 0.28534 -0.06642 -0.00017 20 2PZ -0.75295 0.28845 0.00006 0.00000 -0.02280 21 3S -0.00001 -0.00015 0.42314 0.35555 0.00088 22 3PX 0.00003 0.00003 -0.69816 0.40299 0.00099 23 3PY -0.00001 0.00024 -1.00643 0.13189 0.00040 24 3PZ 1.25198 -0.38318 -0.00008 0.00009 0.00649 25 4XX -0.00001 0.00003 -0.06415 -0.07990 -0.00013 26 4YY -0.00001 -0.00002 0.06092 -0.04104 -0.00011 27 4ZZ 0.00001 -0.00001 0.00464 0.04404 0.00009 28 4XY 0.00000 0.00007 -0.07026 0.01979 0.00006 29 4XZ -0.02192 0.04283 0.00003 -0.00007 0.02976 30 4YZ 0.01390 0.05931 0.00003 -0.00004 0.00489 31 3 C 1S 0.00001 0.00001 -0.00590 -0.02458 -0.00004 32 2S -0.00002 -0.00005 0.24826 -0.32635 -0.00085 33 2PX 0.00004 -0.00003 0.31261 -0.19856 -0.00048 34 2PY 0.00002 0.00007 -0.28534 0.06642 0.00016 35 2PZ 0.75295 0.28845 0.00006 0.00000 -0.02280 36 3S 0.00001 -0.00015 0.42314 0.35554 0.00086 37 3PX -0.00003 0.00003 -0.69816 0.40298 0.00097 38 3PY 0.00000 -0.00024 1.00644 -0.13188 -0.00037 39 3PZ -1.25198 -0.38318 -0.00008 0.00009 0.00648 40 4XX 0.00001 0.00003 -0.06415 -0.07990 -0.00013 41 4YY 0.00001 -0.00002 0.06092 -0.04104 -0.00011 42 4ZZ -0.00001 -0.00001 0.00464 0.04404 0.00009 43 4XY 0.00000 -0.00007 0.07026 -0.01979 -0.00006 44 4XZ 0.02192 0.04283 0.00003 -0.00007 0.02976 45 4YZ 0.01390 -0.05932 -0.00003 0.00004 -0.00489 46 4 H 1S 0.00000 0.35322 0.19658 0.59817 -0.64457 47 2S 0.00000 0.66736 0.31578 -0.68799 1.59010 48 5 H 1S -0.00003 0.00026 -0.38361 -0.09235 -0.00004 49 2S 0.00000 -0.00007 -0.51325 0.21350 0.00041 50 6 H 1S 0.00003 0.00026 -0.38361 -0.09235 -0.00004 51 2S 0.00000 -0.00007 -0.51325 0.21349 0.00040 52 7 H 1S 0.00000 -0.35294 0.19683 0.59565 0.64690 53 2S 0.00000 -0.66750 0.31423 -0.68111 -1.59331 54 8 O 1S 0.00000 -0.00001 0.00237 -0.00837 -0.00002 55 2S 0.00001 0.00013 0.06080 0.28966 0.00058 56 2PX -0.00001 0.00005 0.16374 0.28088 0.00047 57 2PY -0.00005 0.00011 -0.19297 0.14278 0.00035 58 2PZ 0.07021 -0.25957 -0.00013 -0.00012 0.13483 59 3S -0.00013 -0.00010 0.02862 -0.40953 -0.00091 60 3PX 0.00001 0.00000 -0.07012 -0.19638 -0.00026 61 3PY 0.00004 -0.00006 -0.08491 -0.22809 -0.00047 62 3PZ 0.11493 -0.03207 -0.00001 0.00051 -0.29072 63 4XX -0.00002 0.00001 0.09132 0.03080 0.00003 64 4YY 0.00000 0.00006 -0.01612 0.14157 0.00031 65 4ZZ 0.00001 0.00004 -0.01372 0.09279 0.00018 66 4XY 0.00000 0.00002 -0.04652 -0.00486 -0.00001 67 4XZ -0.02875 0.00236 -0.00002 0.00010 -0.04908 68 4YZ -0.03236 -0.03336 -0.00001 -0.00008 0.04990 69 9 O 1S 0.00000 -0.00001 0.00237 -0.00837 -0.00002 70 2S -0.00001 0.00013 0.06080 0.28966 0.00058 71 2PX 0.00001 0.00005 0.16374 0.28088 0.00046 72 2PY -0.00005 -0.00011 0.19297 -0.14278 -0.00035 73 2PZ -0.07021 -0.25957 -0.00013 -0.00012 0.13483 74 3S 0.00013 -0.00010 0.02862 -0.40953 -0.00091 75 3PX -0.00001 0.00000 -0.07012 -0.19638 -0.00026 76 3PY 0.00004 0.00006 0.08491 0.22809 0.00047 77 3PZ -0.11493 -0.03207 -0.00001 0.00051 -0.29072 78 4XX 0.00002 0.00001 0.09132 0.03080 0.00003 79 4YY 0.00000 0.00006 -0.01612 0.14157 0.00031 80 4ZZ -0.00001 0.00004 -0.01372 0.09279 0.00018 81 4XY 0.00000 -0.00002 0.04652 0.00486 0.00001 82 4XZ 0.02875 0.00236 -0.00002 0.00010 -0.04908 83 4YZ -0.03236 0.03336 0.00001 0.00008 -0.04990 41 42 43 44 45 V V V V V Eigenvalues -- 0.83614 0.87409 0.89751 0.96955 0.98989 1 1 C 1S 0.00000 -0.01072 -0.00970 0.00000 0.00000 2 2S 0.00000 0.06240 -1.22298 0.00000 0.00000 3 2PX 0.00000 0.02984 -0.48353 0.00000 0.00000 4 2PY -0.06805 0.00000 0.00000 -0.00022 -0.15541 5 2PZ 0.00000 0.00017 -0.00008 0.00000 0.00000 6 3S 0.00000 -0.30873 3.10469 0.00000 0.00000 7 3PX 0.00000 0.12323 0.38157 0.00000 0.00000 8 3PY 0.15350 0.00000 0.00000 0.00070 0.56801 9 3PZ -0.00001 -0.00026 0.00004 0.00000 0.00000 10 4XX 0.00000 0.04059 -0.05971 0.00000 0.00000 11 4YY 0.00000 -0.03842 -0.08374 0.00000 0.00000 12 4ZZ 0.00000 -0.03562 0.02124 0.00000 0.00000 13 4XY 0.02160 0.00000 0.00000 0.00000 -0.01774 14 4XZ 0.00000 0.00001 -0.00004 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.12589 -0.00008 16 2 C 1S -0.01180 0.01485 0.01554 0.00001 0.01403 17 2S 0.07211 -0.79393 0.06742 0.00008 0.78794 18 2PX -0.53058 0.35122 0.15951 0.00008 -0.09652 19 2PY -0.66387 0.42151 0.05050 -0.00002 0.23397 20 2PZ 0.00003 -0.00004 -0.00003 -0.06319 0.00002 21 3S 2.23965 1.93213 0.00186 0.00096 -1.42238 22 3PX 2.62982 -0.81682 -0.27396 0.00077 1.69681 23 3PY 3.32963 -1.14748 -0.06018 0.00087 0.20659 24 3PZ -0.00021 0.00011 0.00002 0.43355 -0.00037 25 4XX -0.01029 -0.02143 0.08665 0.00013 0.16559 26 4YY 0.13882 -0.02664 0.00736 0.00002 0.00378 27 4ZZ -0.00914 -0.06599 -0.04475 -0.00005 -0.01251 28 4XY -0.02517 0.12467 0.01918 0.00001 0.06682 29 4XZ 0.00000 -0.00002 0.00000 -0.00129 -0.00002 30 4YZ 0.00000 -0.00002 0.00000 -0.01299 0.00000 31 3 C 1S 0.01180 0.01485 0.01554 -0.00001 -0.01403 32 2S -0.07210 -0.79393 0.06742 -0.00008 -0.78794 33 2PX 0.53057 0.35122 0.15951 -0.00008 0.09652 34 2PY -0.66387 -0.42152 -0.05050 -0.00002 0.23397 35 2PZ -0.00003 -0.00004 -0.00003 0.06319 -0.00002 36 3S -2.23967 1.93211 0.00186 -0.00096 1.42238 37 3PX -2.62979 -0.81683 -0.27396 -0.00077 -1.69681 38 3PY 3.32964 1.14752 0.06019 0.00087 0.20660 39 3PZ 0.00022 0.00011 0.00002 -0.43355 0.00037 40 4XX 0.01030 -0.02143 0.08665 -0.00013 -0.16558 41 4YY -0.13882 -0.02664 0.00736 -0.00002 -0.00378 42 4ZZ 0.00914 -0.06599 -0.04475 0.00005 0.01251 43 4XY -0.02517 -0.12467 -0.01918 0.00001 0.06683 44 4XZ 0.00000 -0.00002 0.00000 0.00129 0.00002 45 4YZ 0.00000 0.00002 0.00000 -0.01299 0.00000 46 4 H 1S 0.00000 -0.07071 0.36370 0.00000 0.00000 47 2S 0.00000 0.09581 -1.19867 0.00000 0.00000 48 5 H 1S -0.21497 0.40012 0.11067 0.00029 0.59528 49 2S 2.37048 -1.77535 -0.29486 0.00029 0.73114 50 6 H 1S 0.21497 0.40012 0.11067 -0.00029 -0.59528 51 2S -2.37046 -1.77537 -0.29486 -0.00029 -0.73114 52 7 H 1S 0.00000 -0.07079 0.36360 0.00000 0.00000 53 2S 0.00001 0.09622 -1.19847 0.00000 0.00000 54 8 O 1S -0.00748 -0.01254 0.00133 0.00000 -0.00912 55 2S -0.06976 -0.01059 -0.26366 0.00036 0.14517 56 2PX 0.03814 -0.00191 -0.13664 0.00028 0.16959 57 2PY 0.02327 0.10561 -0.28837 0.00020 0.05646 58 2PZ 0.00000 0.00005 -0.00005 -0.66271 0.00035 59 3S 0.76316 0.14976 0.20623 -0.00052 0.02548 60 3PX -0.20854 0.03790 0.01893 -0.00064 -0.50769 61 3PY -0.31713 -0.39732 0.46786 -0.00042 -0.22744 62 3PZ 0.00003 -0.00002 0.00002 0.85099 -0.00045 63 4XX -0.02059 -0.05661 -0.11150 0.00013 0.07829 64 4YY 0.02612 0.04996 -0.08497 0.00008 -0.01609 65 4ZZ -0.04563 -0.01022 -0.08551 0.00013 0.05866 66 4XY 0.06363 0.01453 0.06622 -0.00001 -0.05518 67 4XZ -0.00001 0.00001 -0.00001 0.05571 -0.00003 68 4YZ 0.00000 0.00000 0.00000 0.00574 0.00001 69 9 O 1S 0.00748 -0.01254 0.00133 0.00000 0.00912 70 2S 0.06976 -0.01059 -0.26366 -0.00036 -0.14517 71 2PX -0.03814 -0.00191 -0.13664 -0.00028 -0.16959 72 2PY 0.02327 -0.10561 0.28837 0.00020 0.05646 73 2PZ 0.00000 0.00005 -0.00005 0.66270 -0.00035 74 3S -0.76316 0.14975 0.20623 0.00052 -0.02548 75 3PX 0.20853 0.03790 0.01893 0.00064 0.50769 76 3PY -0.31713 0.39731 -0.46786 -0.00042 -0.22745 77 3PZ -0.00003 -0.00002 0.00002 -0.85099 0.00045 78 4XX 0.02060 -0.05661 -0.11150 -0.00013 -0.07829 79 4YY -0.02612 0.04996 -0.08497 -0.00008 0.01609 80 4ZZ 0.04563 -0.01022 -0.08551 -0.00013 -0.05866 81 4XY 0.06363 -0.01453 -0.06622 -0.00001 -0.05518 82 4XZ 0.00001 0.00001 -0.00001 -0.05571 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00574 0.00001 46 47 48 49 50 V V V V V Eigenvalues -- 1.02688 1.05113 1.06930 1.14512 1.20202 1 1 C 1S 0.00000 0.00000 0.00002 0.02652 -0.09372 2 2S 0.00000 0.00000 0.00043 0.47472 -1.52952 3 2PX 0.00000 0.00000 -0.00002 0.09270 0.14559 4 2PY -0.22893 -0.05788 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13699 0.00003 -0.00006 6 3S 0.00000 0.00000 -0.00044 -0.49756 3.79915 7 3PX 0.00000 0.00000 -0.00042 -0.15258 -0.22199 8 3PY 0.89345 -0.35976 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.13176 -0.00059 0.00044 10 4XX 0.00000 0.00000 0.00014 0.33491 -0.06089 11 4YY 0.00000 0.00000 0.00011 -0.03293 -0.05807 12 4ZZ 0.00000 0.00000 -0.00012 -0.13326 -0.06020 13 4XY 0.05373 0.10062 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.15499 0.00022 -0.00002 15 4YZ -0.00009 0.00009 0.00000 0.00000 0.00000 16 2 C 1S -0.00723 0.02641 0.00001 -0.00196 0.01337 17 2S -0.79603 0.86891 0.00020 0.11438 0.27828 18 2PX 0.22358 0.04926 0.00007 -0.08131 -0.08840 19 2PY -0.26218 -0.00637 -0.00004 -0.07366 0.13974 20 2PZ -0.00001 0.00001 0.01089 0.00000 0.00000 21 3S 4.16104 -4.06662 -0.00053 -1.05450 -0.69926 22 3PX 0.09536 -1.93048 -0.00015 -0.27442 -0.78362 23 3PY 2.22323 -1.76226 0.00028 0.64900 -0.41730 24 3PZ -0.00024 0.00016 0.12952 0.00001 0.00007 25 4XX 0.01574 0.06130 0.00001 0.01486 -0.04481 26 4YY 0.03828 -0.01912 0.00002 0.02220 0.08692 27 4ZZ -0.06637 0.02412 -0.00002 -0.05763 -0.07143 28 4XY 0.00263 -0.03053 0.00004 0.14126 0.02918 29 4XZ 0.00000 -0.00001 -0.08510 0.00004 0.00004 30 4YZ 0.00001 0.00000 0.12562 -0.00010 0.00007 31 3 C 1S 0.00723 -0.02641 0.00001 -0.00196 0.01337 32 2S 0.79603 -0.86891 0.00020 0.11438 0.27828 33 2PX -0.22358 -0.04926 0.00007 -0.08131 -0.08840 34 2PY -0.26217 -0.00637 0.00003 0.07366 -0.13974 35 2PZ 0.00001 -0.00001 0.01089 0.00000 0.00000 36 3S -4.16104 4.06662 -0.00056 -1.05451 -0.69927 37 3PX -0.09534 1.93047 -0.00014 -0.27442 -0.78362 38 3PY 2.22323 -1.76227 -0.00027 -0.64900 0.41732 39 3PZ 0.00024 -0.00016 0.12952 0.00001 0.00008 40 4XX -0.01574 -0.06130 0.00001 0.01486 -0.04481 41 4YY -0.03828 0.01912 0.00002 0.02220 0.08692 42 4ZZ 0.06637 -0.02412 -0.00002 -0.05763 -0.07143 43 4XY 0.00263 -0.03053 -0.00004 -0.14126 -0.02918 44 4XZ 0.00000 0.00001 -0.08510 0.00004 0.00004 45 4YZ 0.00001 0.00000 -0.12562 0.00010 -0.00007 46 4 H 1S 0.00000 0.00000 0.24157 -0.07937 -0.34148 47 2S 0.00000 0.00000 0.24838 0.31130 -0.61873 48 5 H 1S 0.11808 -0.47038 0.00008 0.07219 -0.22666 49 2S 0.00821 -0.36623 0.00008 0.20770 -0.24553 50 6 H 1S -0.11808 0.47038 0.00008 0.07219 -0.22666 51 2S -0.00821 0.36623 0.00008 0.20770 -0.24553 52 7 H 1S 0.00000 0.00000 -0.24157 -0.07908 -0.34165 53 2S 0.00000 0.00000 -0.24794 0.31148 -0.61911 54 8 O 1S 0.00751 0.00509 0.00000 -0.02782 -0.01073 55 2S 0.49603 0.08559 -0.00018 -0.45061 -0.22976 56 2PX 0.21268 -0.10822 0.00014 0.37827 0.30022 57 2PY 0.32720 0.38698 -0.00020 -0.28528 0.24032 58 2PZ 0.00036 0.00006 0.57426 -0.00021 0.00007 59 3S -0.91049 -1.00792 0.00054 1.35202 0.30669 60 3PX -0.57220 0.64605 -0.00029 -0.92498 -1.01764 61 3PY -0.63265 -0.38829 0.00033 0.43476 -0.33997 62 3PZ -0.00050 -0.00012 -0.95315 0.00043 -0.00018 63 4XX 0.20918 -0.04001 -0.00005 -0.25765 -0.06750 64 4YY 0.12944 -0.05625 -0.00003 0.03562 -0.14577 65 4ZZ 0.13211 0.16803 -0.00009 -0.20403 0.04459 66 4XY 0.00196 -0.02651 0.00001 0.02867 0.00204 67 4XZ -0.00004 0.00003 0.09349 -0.00006 0.00000 68 4YZ 0.00001 -0.00001 -0.10071 0.00005 0.00001 69 9 O 1S -0.00751 -0.00509 0.00000 -0.02782 -0.01073 70 2S -0.49603 -0.08559 -0.00018 -0.45061 -0.22977 71 2PX -0.21268 0.10822 0.00014 0.37827 0.30022 72 2PY 0.32720 0.38698 0.00021 0.28528 -0.24032 73 2PZ -0.00037 -0.00006 0.57426 -0.00021 0.00007 74 3S 0.91049 1.00792 0.00055 1.35203 0.30669 75 3PX 0.57220 -0.64605 -0.00028 -0.92499 -1.01763 76 3PY -0.63265 -0.38829 -0.00033 -0.43476 0.33998 77 3PZ 0.00051 0.00012 -0.95315 0.00043 -0.00018 78 4XX -0.20918 0.04001 -0.00005 -0.25765 -0.06750 79 4YY -0.12944 0.05625 -0.00003 0.03562 -0.14577 80 4ZZ -0.13211 -0.16803 -0.00009 -0.20404 0.04459 81 4XY 0.00196 -0.02650 -0.00001 -0.02867 -0.00204 82 4XZ 0.00004 -0.00003 0.09349 -0.00006 0.00000 83 4YZ 0.00001 -0.00001 0.10071 -0.00005 -0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 1.36139 1.39293 1.41132 1.45090 1.53321 1 1 C 1S 0.00000 0.00000 -0.00001 0.00002 -0.03565 2 2S 0.00000 0.00000 0.00001 0.00019 -0.48742 3 2PX 0.00000 0.00000 -0.00005 0.00016 -0.27940 4 2PY -0.18915 -0.00059 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02559 -0.14782 -0.00006 6 3S 0.00000 0.00001 0.00020 -0.00144 3.05375 7 3PX 0.00000 0.00000 0.00003 0.00014 -0.39524 8 3PY -1.07764 -0.00343 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.15972 0.75986 -0.00040 10 4XX 0.00000 0.00000 0.00018 -0.00005 -0.27449 11 4YY 0.00000 0.00000 -0.00010 -0.00007 0.37240 12 4ZZ 0.00000 0.00000 -0.00006 0.00008 -0.04177 13 4XY 0.17862 0.00044 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.13926 -0.04593 -0.00002 15 4YZ -0.00188 0.58658 0.00000 0.00000 0.00000 16 2 C 1S -0.01913 -0.00007 0.00000 0.00000 0.00275 17 2S -0.09802 -0.00040 0.00004 0.00012 -0.16851 18 2PX -0.07349 -0.00029 0.00007 -0.00003 0.05874 19 2PY 0.06059 0.00024 0.00001 0.00007 -0.15436 20 2PZ 0.00012 -0.04030 -0.01330 0.18161 0.00006 21 3S 0.71489 0.00277 0.00025 -0.00002 -0.79300 22 3PX -0.20515 -0.00055 0.00003 -0.00029 0.35620 23 3PY 2.03972 0.00712 -0.00018 -0.00039 1.19284 24 3PZ 0.00089 -0.21094 0.06812 -0.04312 -0.00004 25 4XX -0.10992 -0.00034 0.00009 0.00000 -0.20105 26 4YY 0.03204 0.00013 0.00000 0.00000 0.06258 27 4ZZ 0.01757 0.00002 -0.00008 0.00000 0.07840 28 4XY 0.09754 0.00029 -0.00006 -0.00003 -0.10312 29 4XZ -0.00060 0.20769 0.40154 -0.29276 -0.00002 30 4YZ 0.00014 -0.04801 -0.22223 -0.54612 -0.00022 31 3 C 1S 0.01913 0.00007 0.00000 0.00000 0.00275 32 2S 0.09802 0.00040 0.00004 0.00012 -0.16851 33 2PX 0.07349 0.00029 0.00007 -0.00003 0.05874 34 2PY 0.06059 0.00024 -0.00002 -0.00007 0.15436 35 2PZ -0.00012 0.04030 -0.01330 0.18161 0.00006 36 3S -0.71489 -0.00278 0.00025 -0.00003 -0.79301 37 3PX 0.20517 0.00055 0.00003 -0.00030 0.35619 38 3PY 2.03972 0.00711 0.00017 0.00040 -1.19284 39 3PZ -0.00089 0.21094 0.06812 -0.04312 -0.00005 40 4XX 0.10992 0.00033 0.00009 0.00000 -0.20104 41 4YY -0.03204 -0.00013 0.00000 0.00000 0.06258 42 4ZZ -0.01757 -0.00002 -0.00008 0.00001 0.07839 43 4XY 0.09754 0.00029 0.00006 0.00003 0.10313 44 4XZ 0.00060 -0.20770 0.40154 -0.29276 -0.00002 45 4YZ 0.00014 -0.04801 0.22222 0.54612 0.00022 46 4 H 1S 0.00000 0.00000 0.04164 0.07568 -0.16233 47 2S 0.00000 0.00000 -0.05840 0.34974 -0.38673 48 5 H 1S 0.32027 0.00111 -0.00003 -0.00017 0.52788 49 2S 0.47926 0.00171 -0.00009 -0.00017 0.49451 50 6 H 1S -0.32027 -0.00111 -0.00003 -0.00017 0.52788 51 2S -0.47926 -0.00171 -0.00009 -0.00017 0.49451 52 7 H 1S 0.00000 0.00000 -0.04176 -0.07552 -0.16225 53 2S 0.00000 0.00000 0.05831 -0.34948 -0.38658 54 8 O 1S 0.01081 0.00004 0.00001 -0.00004 0.04377 55 2S 0.33418 0.00126 0.00016 -0.00046 0.46668 56 2PX -0.54308 -0.00172 -0.00003 -0.00004 0.18230 57 2PY 0.05914 0.00014 0.00000 0.00012 -0.22639 58 2PZ -0.00046 0.11362 0.11418 0.07331 -0.00003 59 3S -0.65723 -0.00248 -0.00043 0.00143 -1.57695 60 3PX 1.69035 0.00551 0.00017 0.00022 -0.88475 61 3PY -0.39441 -0.00120 0.00003 -0.00062 1.07001 62 3PZ 0.00101 -0.25072 -0.35159 -0.21814 -0.00002 63 4XX 0.23253 0.00082 0.00000 -0.00018 0.29974 64 4YY 0.01222 0.00007 0.00005 -0.00015 -0.04127 65 4ZZ 0.00036 0.00003 0.00010 -0.00006 0.15826 66 4XY 0.08556 0.00039 0.00000 0.00007 -0.24209 67 4XZ -0.00111 0.35529 -0.30759 0.02984 0.00001 68 4YZ 0.00068 -0.20200 -0.24191 0.06727 0.00001 69 9 O 1S -0.01081 -0.00004 0.00001 -0.00004 0.04377 70 2S -0.33418 -0.00126 0.00016 -0.00046 0.46668 71 2PX 0.54308 0.00172 -0.00003 -0.00004 0.18230 72 2PY 0.05914 0.00014 0.00000 -0.00012 0.22639 73 2PZ 0.00046 -0.11362 0.11418 0.07331 -0.00002 74 3S 0.65723 0.00248 -0.00043 0.00142 -1.57695 75 3PX -1.69035 -0.00551 0.00017 0.00021 -0.88477 76 3PY -0.39440 -0.00120 -0.00002 0.00062 -1.07000 77 3PZ -0.00101 0.25073 -0.35159 -0.21814 -0.00002 78 4XX -0.23253 -0.00082 0.00000 -0.00018 0.29974 79 4YY -0.01222 -0.00007 0.00004 -0.00015 -0.04127 80 4ZZ -0.00036 -0.00003 0.00010 -0.00006 0.15826 81 4XY 0.08556 0.00040 0.00000 -0.00007 0.24209 82 4XZ 0.00111 -0.35529 -0.30759 0.02984 0.00000 83 4YZ 0.00068 -0.20200 0.24191 -0.06727 -0.00001 56 57 58 59 60 V V V V V Eigenvalues -- 1.57866 1.67348 1.71435 1.86897 1.90614 1 1 C 1S 0.00000 0.00000 -0.05999 -0.01298 -0.06209 2 2S 0.00000 0.00000 -0.88339 -0.22296 -0.52025 3 2PX 0.00000 0.00000 -0.00131 -0.03807 -0.02489 4 2PY 0.00007 -0.33045 0.00000 0.00000 -0.00004 5 2PZ 0.00000 0.00000 -0.00002 -0.00003 -0.00003 6 3S -0.00001 0.00000 3.16982 0.83896 2.13747 7 3PX 0.00000 0.00000 -1.08892 -0.06281 -0.60868 8 3PY 0.00001 -0.61983 0.00001 0.00000 0.00005 9 3PZ 0.00000 0.00000 -0.00016 -0.00088 0.00037 10 4XX 0.00000 0.00000 0.27743 -0.42713 0.28334 11 4YY 0.00000 0.00000 0.03435 0.41150 -0.40005 12 4ZZ 0.00000 0.00000 -0.29726 -0.00053 0.14701 13 4XY 0.00010 0.08010 0.00000 0.00001 -0.00010 14 4XZ 0.00000 0.00000 0.00009 -0.00029 0.00014 15 4YZ -0.26062 0.00020 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.03732 -0.00766 0.00523 0.01588 17 2S 0.00018 -0.65298 -0.02177 0.15484 0.41895 18 2PX 0.00002 0.01820 0.07555 -0.18930 0.24139 19 2PY -0.00002 -0.06290 -0.03145 0.05370 -0.01859 20 2PZ -0.10604 -0.00002 0.00005 0.00002 0.00001 21 3S -0.00134 5.22716 0.71902 -0.20682 -0.14913 22 3PX -0.00058 2.62077 0.14292 -0.19486 -0.39675 23 3PY -0.00111 2.79250 -0.36221 -0.13340 -0.21720 24 3PZ 0.13174 -0.00020 -0.00010 0.00003 -0.00003 25 4XX 0.00010 0.00100 0.14997 0.09860 -0.41727 26 4YY -0.00002 0.01772 0.03495 -0.13909 0.06661 27 4ZZ -0.00009 0.07077 -0.22361 0.10433 0.36729 28 4XY -0.00002 0.08053 -0.04426 0.57254 0.10436 29 4XZ 0.38777 0.00006 -0.00019 0.00004 -0.00003 30 4YZ 0.02632 0.00002 -0.00011 -0.00011 -0.00003 31 3 C 1S -0.00001 0.03732 -0.00766 0.00523 0.01588 32 2S -0.00017 0.65298 -0.02177 0.15484 0.41900 33 2PX -0.00002 -0.01820 0.07555 -0.18930 0.24142 34 2PY -0.00002 -0.06290 0.03145 -0.05370 0.01863 35 2PZ 0.10604 0.00002 0.00005 0.00002 0.00001 36 3S 0.00135 -5.22715 0.71902 -0.20680 -0.14956 37 3PX 0.00057 -2.62075 0.14292 -0.19486 -0.39692 38 3PY -0.00110 2.79253 0.36221 0.13339 0.21757 39 3PZ -0.13174 0.00021 -0.00010 0.00004 -0.00003 40 4XX -0.00010 -0.00100 0.14997 0.09859 -0.41727 41 4YY 0.00002 -0.01773 0.03495 -0.13908 0.06661 42 4ZZ 0.00009 -0.07077 -0.22361 0.10433 0.36729 43 4XY -0.00002 0.08053 0.04426 -0.57254 -0.10439 44 4XZ -0.38777 -0.00006 -0.00019 0.00004 -0.00003 45 4YZ 0.02632 0.00002 0.00011 0.00011 0.00003 46 4 H 1S 0.00000 0.00000 -0.15335 -0.01008 -0.31888 47 2S 0.00000 0.00000 -0.23840 -0.11476 -0.13140 48 5 H 1S -0.00016 0.23653 -0.15568 -0.42355 -0.03760 49 2S -0.00036 1.02354 -0.18867 0.07157 -0.18818 50 6 H 1S 0.00015 -0.23653 -0.15568 -0.42355 -0.03768 51 2S 0.00036 -1.02354 -0.18867 0.07157 -0.18828 52 7 H 1S 0.00000 0.00000 -0.15333 -0.00950 -0.31921 53 2S 0.00000 0.00000 -0.23851 -0.11421 -0.13172 54 8 O 1S 0.00000 -0.07368 0.06277 -0.01134 0.00149 55 2S 0.00002 -1.15870 0.82209 0.13323 0.57564 56 2PX 0.00007 -0.02925 -0.00308 -0.09483 -0.15831 57 2PY -0.00005 0.20333 -0.00996 -0.03500 -0.14748 58 2PZ 0.02013 -0.00002 0.00001 -0.00007 0.00008 59 3S -0.00026 3.82070 -2.80892 -0.11282 -1.17381 60 3PX -0.00010 -0.35269 0.06150 -0.31365 -0.00624 61 3PY 0.00020 -1.09393 0.72570 0.08934 0.40003 62 3PZ 0.12912 0.00019 -0.00013 0.00022 -0.00019 63 4XX 0.00007 -0.27325 0.33492 0.01536 -0.13138 64 4YY 0.00004 -0.57707 0.47405 0.07589 0.20461 65 4ZZ -0.00008 0.00872 -0.23941 -0.07354 0.20174 66 4XY -0.00002 -0.04394 0.07552 -0.09141 0.05343 67 4XZ 0.22636 0.00004 0.00000 0.00017 -0.00004 68 4YZ 0.43825 0.00012 -0.00004 -0.00031 0.00010 69 9 O 1S 0.00000 0.07368 0.06277 -0.01134 0.00149 70 2S -0.00003 1.15870 0.82209 0.13322 0.57571 71 2PX -0.00007 0.02925 -0.00308 -0.09483 -0.15824 72 2PY -0.00005 0.20333 0.00996 0.03500 0.14758 73 2PZ -0.02013 0.00003 0.00001 -0.00007 0.00008 74 3S 0.00028 -3.82070 -2.80892 -0.11282 -1.17389 75 3PX 0.00011 0.35269 0.06149 -0.31365 -0.00631 76 3PY 0.00021 -1.09394 -0.72570 -0.08933 -0.40018 77 3PZ -0.12912 -0.00019 -0.00013 0.00022 -0.00019 78 4XX -0.00007 0.27325 0.33492 0.01536 -0.13130 79 4YY -0.00004 0.57707 0.47405 0.07589 0.20449 80 4ZZ 0.00008 -0.00872 -0.23941 -0.07354 0.20178 81 4XY -0.00002 -0.04394 -0.07552 0.09140 -0.05342 82 4XZ -0.22636 -0.00004 0.00000 0.00017 -0.00004 83 4YZ 0.43825 0.00012 0.00004 0.00031 -0.00010 61 62 63 64 65 V V V V V Eigenvalues -- 1.90951 1.93935 1.99409 2.03665 2.17809 1 1 C 1S 0.00001 0.00000 0.00004 -0.05772 -0.02075 2 2S 0.00008 0.00000 0.00007 0.04535 -0.56990 3 2PX 0.00000 0.00000 0.00012 -0.25300 0.04984 4 2PY -0.27390 -0.21119 0.00000 0.00000 -0.00010 5 2PZ 0.00000 0.00000 0.09604 0.00003 0.00001 6 3S -0.00032 0.00001 -0.00127 1.64727 1.21136 7 3PX 0.00010 0.00000 -0.00022 0.01427 -0.76862 8 3PY 0.28507 0.10648 0.00000 0.00000 0.00013 9 3PZ 0.00000 0.00000 1.55193 0.00086 -0.00018 10 4XX -0.00005 0.00000 -0.00035 -0.31147 0.36535 11 4YY 0.00007 0.00000 0.00034 -0.18156 0.36657 12 4ZZ -0.00002 0.00000 -0.00004 0.51960 -0.68654 13 4XY -0.60092 -0.43286 0.00000 0.00000 -0.00021 14 4XZ 0.00000 0.00000 0.58858 0.00026 0.00126 15 4YZ -0.00008 -0.00024 0.00000 0.00000 -0.00002 16 2 C 1S -0.00699 0.01678 -0.00001 0.00876 0.04712 17 2S -0.15551 0.00089 -0.00002 0.13151 0.40239 18 2PX -0.08612 -0.03784 -0.00012 0.06625 0.09481 19 2PY 0.14488 -0.29787 -0.00014 0.20068 0.29680 20 2PZ 0.00000 -0.00002 0.02634 0.00002 0.00013 21 3S 1.37026 -1.91030 0.00007 -0.03543 -0.58526 22 3PX 0.55806 -0.84028 -0.00009 0.11102 -0.43713 23 3PY 1.19136 -1.45595 0.00002 -0.15132 -0.38320 24 3PZ 0.00001 0.00005 0.03516 -0.00001 0.00022 25 4XX -0.01033 0.18194 -0.00010 0.36916 0.04240 26 4YY 0.01294 -0.18058 0.00024 -0.41701 -0.40174 27 4ZZ -0.01717 -0.06066 -0.00023 0.15541 0.53795 28 4XY -0.11778 0.20946 0.00035 -0.13266 -0.12586 29 4XZ 0.00007 0.00002 0.15352 0.00000 0.00080 30 4YZ 0.00001 -0.00017 -0.01216 0.00002 -0.00037 31 3 C 1S 0.00698 -0.01678 -0.00001 0.00876 0.04692 32 2S 0.15538 -0.00089 -0.00002 0.13151 0.39936 33 2PX 0.08604 0.03784 -0.00012 0.06624 0.09358 34 2PY 0.14487 -0.29787 0.00014 -0.20067 -0.29697 35 2PZ 0.00000 0.00002 0.02634 0.00002 0.00013 36 3S -1.37022 1.91030 0.00007 -0.03543 -0.57201 37 3PX -0.55792 0.84027 -0.00008 0.11102 -0.43131 38 3PY 1.19129 -1.45595 -0.00002 0.15132 0.37634 39 3PZ 0.00000 -0.00005 0.03516 -0.00001 0.00023 40 4XX 0.01046 -0.18194 -0.00010 0.36917 0.04475 41 4YY -0.01296 0.18057 0.00024 -0.41701 -0.40167 42 4ZZ 0.01705 0.06066 -0.00023 0.15541 0.53524 43 4XY -0.11775 0.20946 -0.00035 0.13266 0.12624 44 4XZ -0.00007 -0.00002 0.15352 0.00000 0.00080 45 4YZ 0.00001 -0.00016 0.01216 -0.00002 0.00034 46 4 H 1S 0.00005 0.00000 0.67958 -0.41610 0.22186 47 2S 0.00002 0.00000 0.41191 -0.12629 -0.09805 48 5 H 1S 0.24297 -0.36541 -0.00034 0.16003 0.22706 49 2S 0.33837 -0.43144 0.00010 -0.07392 -0.27043 50 6 H 1S -0.24297 0.36541 -0.00034 0.16002 0.22698 51 2S -0.33831 0.43144 0.00010 -0.07392 -0.26806 52 7 H 1S 0.00005 0.00000 -0.67897 -0.41705 0.22108 53 2S 0.00002 0.00000 -0.41177 -0.12667 -0.09775 54 8 O 1S 0.02312 0.01837 -0.00002 0.02405 0.02425 55 2S -0.24250 0.08602 -0.00023 0.38127 -0.19358 56 2PX -0.21698 -0.12308 -0.00026 0.27805 -0.02054 57 2PY 0.32950 -0.04450 0.00006 -0.09999 0.11824 58 2PZ -0.00002 -0.00005 0.18669 0.00012 0.00003 59 3S 0.25352 -0.61731 0.00085 -1.11766 0.00649 60 3PX 0.20786 0.25403 0.00039 -0.44076 -0.28500 61 3PY -0.48737 0.35211 -0.00037 0.47333 0.01266 62 3PZ 0.00001 0.00006 -0.56903 -0.00040 -0.00022 63 4XX -0.26975 0.37234 0.00007 0.01240 0.04331 64 4YY 0.41078 -0.20153 0.00004 0.06793 0.01614 65 4ZZ -0.13798 -0.10629 -0.00027 0.10687 -0.00430 66 4XY 0.01336 -0.41648 -0.00027 0.19699 -0.02391 67 4XZ 0.00000 0.00010 -0.19587 -0.00020 0.00119 68 4YZ 0.00004 -0.00019 0.48492 0.00032 -0.00021 69 9 O 1S -0.02312 -0.01837 -0.00002 0.02405 0.02412 70 2S 0.24232 -0.08601 -0.00023 0.38126 -0.19264 71 2PX 0.21703 0.12309 -0.00026 0.27804 -0.02164 72 2PY 0.32945 -0.04450 -0.00006 0.09999 -0.11754 73 2PZ 0.00002 0.00005 0.18669 0.00012 0.00003 74 3S -0.25316 0.61730 0.00085 -1.11765 0.00908 75 3PX -0.20786 -0.25403 0.00039 -0.44076 -0.28483 76 3PY -0.48725 0.35211 0.00037 -0.47332 -0.01257 77 3PZ -0.00002 -0.00006 -0.56903 -0.00040 -0.00023 78 4XX 0.26979 -0.37235 0.00007 0.01239 0.04191 79 4YY -0.41084 0.20154 0.00004 0.06793 0.01599 80 4ZZ 0.13792 0.10630 -0.00027 0.10687 -0.00279 81 4XY 0.01337 -0.41647 0.00027 -0.19698 0.02412 82 4XZ 0.00000 -0.00010 -0.19587 -0.00020 0.00117 83 4YZ 0.00004 -0.00019 -0.48492 -0.00032 0.00019 66 67 68 69 70 V V V V V Eigenvalues -- 2.17814 2.18744 2.21479 2.34537 2.38421 1 1 C 1S 0.00005 0.00000 0.00002 0.00000 0.00001 2 2S 0.00138 -0.00001 0.00110 0.00000 0.00001 3 2PX -0.00012 0.00000 -0.00016 0.00000 -0.00002 4 2PY -0.03973 -0.00012 0.00000 0.00005 0.00000 5 2PZ 0.00000 0.00000 0.00488 0.00000 0.04321 6 3S -0.00294 0.00002 -0.00190 0.00000 -0.00008 7 3PX 0.00187 -0.00001 0.00134 0.00000 -0.00006 8 3PY 0.05070 0.00036 0.00000 0.00006 0.00000 9 3PZ 0.00000 0.00000 -0.21059 0.00000 -0.14622 10 4XX -0.00089 0.00000 -0.00081 0.00000 -0.00018 11 4YY -0.00089 0.00001 -0.00076 0.00000 -0.00008 12 4ZZ 0.00167 -0.00001 0.00146 0.00000 0.00026 13 4XY -0.08581 -0.00070 0.00000 0.00000 0.00000 14 4XZ -0.00001 0.00001 0.43817 0.00000 0.84072 15 4YZ -0.00357 0.70729 -0.00001 -0.33992 0.00000 16 2 C 1S 0.04215 0.00023 -0.00010 -0.00001 -0.00001 17 2S 0.62342 0.00320 -0.00072 -0.00010 -0.00007 18 2PX 0.25244 0.00123 -0.00007 -0.00003 0.00002 19 2PY -0.03623 -0.00033 -0.00061 0.00006 -0.00009 20 2PZ -0.00035 0.06703 0.06565 0.09269 -0.04313 21 3S -2.72666 -0.01540 0.00124 0.00078 0.00023 22 3PX -1.19558 -0.00676 0.00087 0.00036 0.00022 23 3PY -1.41286 -0.00812 0.00065 0.00043 0.00011 24 3PZ -0.00052 0.13828 0.10793 0.39119 -0.09870 25 4XX -0.48343 -0.00232 -0.00004 0.00011 0.00006 26 4YY -0.01398 -0.00024 0.00081 0.00009 0.00004 27 4ZZ 0.55632 0.00279 -0.00114 -0.00017 -0.00012 28 4XY 0.08004 0.00060 0.00006 -0.00001 0.00002 29 4XZ 0.00030 -0.02176 0.39778 0.50209 -0.31212 30 4YZ -0.00252 0.52156 -0.17657 0.47305 0.05703 31 3 C 1S -0.04238 -0.00023 -0.00010 0.00001 -0.00001 32 2S -0.62536 -0.00318 -0.00073 0.00010 -0.00007 33 2PX -0.25290 -0.00123 -0.00008 0.00003 0.00002 34 2PY -0.03479 -0.00034 0.00061 0.00006 0.00009 35 2PZ 0.00035 -0.06703 0.06565 -0.09269 -0.04313 36 3S 2.72947 0.01538 0.00127 -0.00078 0.00023 37 3PX 1.19768 0.00674 0.00088 -0.00036 0.00022 38 3PY -1.41471 -0.00811 -0.00067 0.00043 -0.00010 39 3PZ 0.00051 -0.13827 0.10794 -0.39119 -0.09870 40 4XX 0.48322 0.00233 -0.00003 -0.00011 0.00006 41 4YY 0.01593 0.00022 0.00081 -0.00009 0.00004 42 4ZZ -0.55893 -0.00278 -0.00114 0.00017 -0.00012 43 4XY 0.07942 0.00060 -0.00006 -0.00001 -0.00002 44 4XZ -0.00031 0.02178 0.39778 -0.50208 -0.31212 45 4YZ -0.00252 0.52156 0.17655 0.47306 -0.05703 46 4 H 1S -0.00054 0.00001 0.12569 0.00000 0.35230 47 2S 0.00024 0.00000 -0.14136 0.00000 -0.19972 48 5 H 1S 0.01573 -0.00011 -0.00038 0.00003 -0.00006 49 2S -0.48701 -0.00277 0.00045 0.00015 0.00012 50 6 H 1S -0.01684 0.00011 -0.00038 -0.00003 -0.00006 51 2S 0.48832 0.00276 0.00046 -0.00014 0.00012 52 7 H 1S -0.00054 0.00000 -0.12659 0.00000 -0.35220 53 2S 0.00024 0.00000 0.14171 0.00000 0.19973 54 8 O 1S 0.02785 0.00015 -0.00003 0.00000 0.00002 55 2S -0.19259 -0.00068 0.00053 0.00003 0.00009 56 2PX 0.22594 0.00109 0.00007 -0.00002 -0.00002 57 2PY 0.14343 0.00065 -0.00022 -0.00002 0.00001 58 2PZ -0.00027 0.04585 0.01325 -0.08622 -0.06859 59 3S -0.53289 -0.00362 -0.00054 0.00009 -0.00043 60 3PX -0.03570 0.00005 0.00055 -0.00008 0.00022 61 3PY 0.01963 0.00044 0.00011 0.00003 0.00014 62 3PZ 0.00089 -0.17189 -0.06849 0.32627 0.28452 63 4XX 0.28842 0.00159 -0.00015 -0.00012 -0.00005 64 4YY 0.02978 0.00022 0.00002 -0.00012 -0.00011 65 4ZZ -0.31190 -0.00165 0.00008 0.00024 0.00024 66 4XY 0.04455 0.00007 0.00025 0.00005 -0.00009 67 4XZ 0.00125 -0.26439 0.63830 -0.20243 -0.17482 68 4YZ -0.00184 0.35056 -0.12032 -0.42672 -0.51331 69 9 O 1S -0.02797 -0.00015 -0.00004 0.00000 0.00002 70 2S 0.19353 0.00067 0.00053 -0.00003 0.00009 71 2PX -0.22584 -0.00109 0.00007 0.00002 -0.00002 72 2PY 0.14401 0.00065 0.00022 -0.00002 -0.00001 73 2PZ 0.00027 -0.04585 0.01325 0.08622 -0.06859 74 3S 0.53286 0.00362 -0.00053 -0.00009 -0.00043 75 3PX 0.03709 -0.00006 0.00056 0.00008 0.00022 76 3PY 0.01969 0.00043 -0.00011 0.00003 -0.00014 77 3PZ -0.00089 0.17188 -0.06850 -0.32627 0.28452 78 4XX -0.28862 -0.00159 -0.00015 0.00012 -0.00005 79 4YY -0.02986 -0.00021 0.00002 0.00012 -0.00011 80 4ZZ 0.31191 0.00165 0.00009 -0.00024 0.00024 81 4XY 0.04443 0.00007 -0.00025 0.00005 0.00009 82 4XZ -0.00126 0.26441 0.63829 0.20243 -0.17481 83 4YZ -0.00184 0.35056 0.12031 -0.42672 0.51331 71 72 73 74 75 V V V V V Eigenvalues -- 2.52177 2.52884 2.67734 2.70632 2.73189 1 1 C 1S 0.00000 0.08614 0.00000 0.01570 0.00000 2 2S 0.00000 -0.27435 0.00000 0.08647 0.00000 3 2PX 0.00000 0.55189 0.00000 0.02400 0.00000 4 2PY -0.00003 0.00000 -0.60334 0.00000 -0.12383 5 2PZ 0.00000 0.00013 0.00000 0.00003 0.00000 6 3S 0.00000 -2.25953 0.00000 -0.50743 0.00001 7 3PX 0.00000 0.88841 0.00000 -0.04104 0.00000 8 3PY 0.00011 0.00000 -0.67189 0.00000 0.13304 9 3PZ 0.00000 0.00035 0.00000 -0.00006 0.00000 10 4XX 0.00000 -0.45670 0.00000 0.48064 0.00000 11 4YY 0.00000 -0.02814 0.00000 -0.67404 0.00001 12 4ZZ 0.00000 0.66271 0.00000 0.20145 0.00000 13 4XY -0.00005 0.00000 0.83689 0.00000 0.00335 14 4XZ 0.00000 -0.00014 0.00000 0.00011 0.00000 15 4YZ -0.33678 0.00000 0.00013 0.00000 0.00007 16 2 C 1S -0.00001 0.03648 -0.01432 0.02742 -0.10688 17 2S -0.00005 -0.27078 0.01734 -0.17559 0.30840 18 2PX -0.00003 -0.26317 0.28243 -0.31205 0.27208 19 2PY 0.00009 0.11527 -0.35219 0.17665 0.42635 20 2PZ 0.02507 0.00002 -0.00001 0.00007 -0.00003 21 3S 0.00054 -0.51329 0.99566 -0.51637 3.92774 22 3PX 0.00016 -0.39531 0.85460 -0.16850 1.20056 23 3PY 0.00033 -0.05097 0.18340 0.19275 1.79308 24 3PZ -0.02866 0.00006 -0.00003 0.00002 -0.00013 25 4XX -0.00015 -0.34953 0.51741 -0.10343 -0.09370 26 4YY 0.00012 0.13717 -0.57552 -0.05111 0.78946 27 4ZZ 0.00005 0.36485 -0.08617 0.21187 -0.82532 28 4XY -0.00002 -0.08297 -0.03843 0.31828 0.14424 29 4XZ -0.42240 0.00008 -0.00006 0.00010 -0.00009 30 4YZ 0.56195 0.00002 0.00012 -0.00008 -0.00001 31 3 C 1S 0.00001 0.03648 0.01432 0.02742 0.10688 32 2S 0.00005 -0.27078 -0.01734 -0.17559 -0.30839 33 2PX 0.00003 -0.26317 -0.28243 -0.31206 -0.27207 34 2PY 0.00009 -0.11526 -0.35219 -0.17664 0.42636 35 2PZ -0.02507 0.00002 0.00001 0.00007 0.00003 36 3S -0.00054 -0.51330 -0.99566 -0.51647 -3.92773 37 3PX -0.00017 -0.39532 -0.85460 -0.16853 -1.20054 38 3PY 0.00033 0.05098 0.18341 -0.19271 1.79310 39 3PZ 0.02866 0.00006 0.00003 0.00002 0.00014 40 4XX 0.00015 -0.34953 -0.51742 -0.10343 0.09370 41 4YY -0.00012 0.13717 0.57552 -0.05112 -0.78946 42 4ZZ -0.00005 0.36485 0.08617 0.21188 0.82532 43 4XY -0.00001 0.08298 -0.03842 -0.31828 0.14424 44 4XZ 0.42240 0.00008 0.00006 0.00011 0.00010 45 4YZ 0.56194 -0.00002 0.00012 0.00008 -0.00001 46 4 H 1S 0.00000 -0.03493 0.00000 -0.08016 0.00000 47 2S 0.00000 0.19481 0.00000 0.15161 0.00000 48 5 H 1S 0.00005 0.13959 0.03768 -0.01698 -0.24711 49 2S 0.00008 -0.12908 0.15559 0.09916 0.55631 50 6 H 1S -0.00005 0.13959 -0.03768 -0.01697 0.24711 51 2S -0.00008 -0.12908 -0.15559 0.09914 -0.55631 52 7 H 1S 0.00000 -0.03515 0.00000 -0.08020 0.00000 53 2S 0.00000 0.19479 0.00000 0.15167 0.00000 54 8 O 1S 0.00001 -0.06304 -0.05754 -0.04567 -0.01065 55 2S 0.00000 -0.85526 -0.76124 -0.24513 -0.55348 56 2PX -0.00001 -0.00511 -0.03267 0.00384 0.07956 57 2PY 0.00002 0.08118 0.03306 -0.07738 0.06568 58 2PZ 0.01215 -0.00001 0.00000 0.00001 0.00000 59 3S -0.00003 2.75977 2.41625 1.06482 1.60548 60 3PX -0.00008 -0.14040 -0.11615 -0.30672 -0.73745 61 3PY 0.00002 -1.15622 -0.94155 -0.07238 -0.50979 62 3PZ -0.09760 0.00018 0.00023 0.00009 0.00007 63 4XX 0.00007 0.00126 0.13820 0.68773 0.28177 64 4YY -0.00006 0.35055 0.31142 -0.55049 -0.02636 65 4ZZ 0.00004 -0.68148 -0.61402 -0.36385 -0.26948 66 4XY 0.00004 0.01017 -0.09201 -0.08879 0.20443 67 4XZ 0.54673 -0.00005 0.00006 0.00009 -0.00009 68 4YZ -0.03563 -0.00028 -0.00024 -0.00006 -0.00002 69 9 O 1S -0.00001 -0.06304 0.05754 -0.04567 0.01066 70 2S 0.00000 -0.85526 0.76124 -0.24512 0.55349 71 2PX 0.00001 -0.00511 0.03267 0.00383 -0.07956 72 2PY 0.00002 -0.08118 0.03306 0.07738 0.06568 73 2PZ -0.01215 -0.00001 0.00000 0.00001 0.00000 74 3S 0.00003 2.75977 -2.41624 1.06477 -1.60551 75 3PX 0.00008 -0.14039 0.11613 -0.30670 0.73746 76 3PY 0.00002 1.15622 -0.94155 0.07237 -0.50980 77 3PZ 0.09760 0.00018 -0.00023 0.00009 -0.00007 78 4XX -0.00007 0.00126 -0.13821 0.68772 -0.28178 79 4YY 0.00006 0.35055 -0.31142 -0.55049 0.02637 80 4ZZ -0.00004 -0.68148 0.61402 -0.36384 0.26949 81 4XY 0.00004 -0.01016 -0.09202 0.08878 0.20444 82 4XZ -0.54673 -0.00005 -0.00006 0.00009 0.00009 83 4YZ -0.03562 0.00028 -0.00024 0.00006 -0.00002 76 77 78 79 80 V V V V V Eigenvalues -- 2.82467 2.87559 3.08703 3.91622 3.97612 1 1 C 1S -0.09150 0.00000 0.00000 -0.12464 0.00000 2 2S 0.24766 0.00000 0.00000 1.05760 0.00000 3 2PX -0.41129 0.00000 0.00000 0.16778 0.00000 4 2PY 0.00000 0.43632 0.34293 0.00000 -0.07296 5 2PZ -0.00013 0.00000 0.00000 0.00001 0.00000 6 3S 1.96193 0.00001 0.00000 -1.82257 -0.00001 7 3PX -0.46980 0.00000 0.00000 0.72063 0.00000 8 3PY 0.00000 0.53381 0.63412 0.00000 -0.51286 9 3PZ -0.00019 0.00000 0.00000 0.00041 0.00000 10 4XX -0.20678 0.00000 0.00000 -0.60391 0.00000 11 4YY 0.57074 0.00001 0.00000 -0.44803 0.00000 12 4ZZ -0.50688 0.00000 0.00000 -0.57627 0.00000 13 4XY 0.00000 -0.49867 -0.51192 0.00000 -0.08123 14 4XZ 0.00021 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 -0.00028 -0.00008 0.00000 -0.00007 16 2 C 1S 0.01985 -0.00161 -0.02635 0.08020 0.04166 17 2S -0.20524 0.01720 0.17863 -0.50722 -0.41767 18 2PX -0.36487 0.21363 0.31683 0.02858 0.08876 19 2PY 0.08535 -0.33591 -0.29467 -0.01347 0.09063 20 2PZ 0.00003 -0.00003 -0.00005 -0.00002 -0.00001 21 3S -0.71274 -0.12912 0.77995 -0.79025 2.72084 22 3PX -0.39541 0.30908 0.83112 -0.36209 1.78738 23 3PY 0.24554 -0.21950 -0.32630 0.04561 0.94642 24 3PZ 0.00003 -0.00007 -0.00014 0.00007 -0.00016 25 4XX -0.45688 0.41176 0.37644 0.36322 0.25702 26 4YY 0.19455 -0.50713 -0.35709 0.29104 0.32060 27 4ZZ 0.16950 0.00928 -0.14338 0.37914 0.09313 28 4XY 0.15391 0.59489 -0.81219 -0.13853 0.06815 29 4XZ 0.00004 -0.00009 -0.00010 0.00000 -0.00001 30 4YZ 0.00000 -0.00007 0.00006 0.00003 0.00000 31 3 C 1S 0.01985 0.00161 0.02635 0.08020 -0.04166 32 2S -0.20524 -0.01720 -0.17862 -0.50722 0.41767 33 2PX -0.36486 -0.21364 -0.31683 0.02858 -0.08876 34 2PY -0.08534 -0.33590 -0.29467 0.01347 0.09063 35 2PZ 0.00003 0.00003 0.00005 -0.00002 0.00001 36 3S -0.71274 0.12911 -0.77995 -0.79024 -2.72084 37 3PX -0.39541 -0.30908 -0.83112 -0.36209 -1.78737 38 3PY -0.24553 -0.21950 -0.32629 -0.04561 0.94643 39 3PZ 0.00003 0.00007 0.00014 0.00007 0.00017 40 4XX -0.45688 -0.41176 -0.37646 0.36322 -0.25702 41 4YY 0.19455 0.50712 0.35710 0.29103 -0.32060 42 4ZZ 0.16950 -0.00928 0.14338 0.37914 -0.09313 43 4XY -0.15391 0.59490 -0.81218 0.13853 0.06815 44 4XZ 0.00004 0.00009 0.00010 0.00000 0.00001 45 4YZ 0.00000 -0.00007 0.00006 -0.00003 0.00000 46 4 H 1S 0.01013 0.00000 0.00000 0.22773 0.00000 47 2S -0.17392 0.00000 0.00000 -0.02112 0.00000 48 5 H 1S 0.03114 -0.23830 0.29862 0.04779 -0.02955 49 2S 0.00660 0.14899 -0.08769 0.00757 0.58426 50 6 H 1S 0.03114 0.23830 -0.29862 0.04779 0.02955 51 2S 0.00660 -0.14899 0.08769 0.00757 -0.58426 52 7 H 1S 0.01005 0.00000 0.00000 0.22768 0.00000 53 2S -0.17385 0.00000 0.00000 -0.02131 0.00000 54 8 O 1S -0.00376 0.02922 -0.01034 -0.36470 -0.41022 55 2S 0.06095 0.04100 -0.14869 -0.26986 -0.45106 56 2PX 0.05842 0.04758 -0.02928 0.06181 0.05178 57 2PY -0.04578 0.01888 -0.03151 0.14023 0.18243 58 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00004 59 3S -0.10073 -0.34153 0.66147 4.14436 5.07863 60 3PX -1.21597 -0.54126 -1.19839 0.02603 -0.65796 61 3PY 0.36637 0.13764 0.17112 -0.84705 -0.85996 62 3PZ 0.00001 -0.00006 -0.00003 0.00010 0.00020 63 4XX 0.27332 -0.03466 0.58268 -1.22778 -1.17213 64 4YY -0.25439 0.04666 -0.44902 -1.07467 -1.27447 65 4ZZ -0.00644 0.16204 -0.07669 -1.26761 -1.52165 66 4XY 0.85142 0.64883 0.46662 -0.14430 0.12884 67 4XZ -0.00024 0.00000 -0.00018 0.00000 0.00000 68 4YZ 0.00003 0.00002 0.00008 -0.00006 -0.00005 69 9 O 1S -0.00376 -0.02922 0.01034 -0.36470 0.41022 70 2S 0.06095 -0.04100 0.14869 -0.26986 0.45105 71 2PX 0.05842 -0.04758 0.02928 0.06181 -0.05177 72 2PY 0.04577 0.01888 -0.03151 -0.14024 0.18243 73 2PZ 0.00000 0.00000 -0.00002 -0.00002 0.00004 74 3S -0.10072 0.34153 -0.66147 4.14437 -5.07861 75 3PX -1.21598 0.54126 1.19840 0.02603 0.65795 76 3PY -0.36636 0.13763 0.17111 0.84705 -0.85996 77 3PZ 0.00001 0.00006 0.00003 0.00010 -0.00020 78 4XX 0.27330 0.03467 -0.58267 -1.22778 1.17213 79 4YY -0.25437 -0.04667 0.44901 -1.07468 1.27446 80 4ZZ -0.00644 -0.16204 0.07669 -1.26762 1.52165 81 4XY -0.85143 0.64882 0.46664 0.14430 0.12884 82 4XZ -0.00024 0.00000 0.00018 0.00000 0.00000 83 4YZ -0.00003 0.00002 0.00008 0.00006 -0.00005 81 82 83 V V V Eigenvalues -- 4.13489 4.29657 4.34970 1 1 C 1S 0.05546 -0.46529 0.00000 2 2S -0.02373 2.68627 0.00000 3 2PX 0.06614 0.15585 0.00000 4 2PY 0.00000 0.00000 0.02190 5 2PZ 0.00002 0.00004 0.00000 6 3S -1.37171 2.45064 0.00000 7 3PX 0.50998 -0.08803 0.00000 8 3PY 0.00000 0.00000 0.23897 9 3PZ 0.00000 0.00003 0.00000 10 4XX 0.03492 -1.86592 0.00000 11 4YY 0.18410 -1.99504 0.00000 12 4ZZ 0.18037 -1.76196 0.00000 13 4XY 0.00000 0.00000 0.00441 14 4XZ -0.00002 -0.00004 0.00000 15 4YZ 0.00000 0.00000 0.00001 16 2 C 1S -0.31638 -0.03542 0.33012 17 2S 2.10161 0.38279 -1.97866 18 2PX -0.13176 -0.00745 0.15019 19 2PY 0.14277 0.04535 0.27499 20 2PZ 0.00000 0.00000 -0.00002 21 3S 0.38923 0.25625 -1.82111 22 3PX -0.14867 -0.07055 0.02461 23 3PY 0.04609 -0.21842 -0.42220 24 3PZ 0.00004 -0.00002 -0.00001 25 4XX -1.34937 -0.23842 1.43363 26 4YY -1.19585 -0.18454 1.68586 27 4ZZ -1.18032 -0.14867 1.19176 28 4XY -0.00905 0.00971 -0.05616 29 4XZ 0.00003 -0.00001 -0.00004 30 4YZ 0.00001 -0.00001 0.00001 31 3 C 1S -0.31638 -0.03542 -0.33012 32 2S 2.10161 0.38279 1.97866 33 2PX -0.13176 -0.00745 -0.15019 34 2PY -0.14276 -0.04535 0.27499 35 2PZ 0.00000 0.00000 0.00002 36 3S 0.38924 0.25625 1.82111 37 3PX -0.14867 -0.07055 -0.02461 38 3PY -0.04609 0.21842 -0.42220 39 3PZ 0.00004 -0.00002 0.00001 40 4XX -1.34937 -0.23842 -1.43363 41 4YY -1.19585 -0.18453 -1.68586 42 4ZZ -1.18032 -0.14867 -1.19176 43 4XY 0.00905 -0.00971 -0.05616 44 4XZ 0.00003 -0.00001 0.00004 45 4YZ -0.00001 0.00001 0.00001 46 4 H 1S 0.06650 0.09306 0.00000 47 2S 0.08076 -0.53038 0.00000 48 5 H 1S 0.21068 -0.01031 -0.16774 49 2S -0.25679 -0.15380 0.28602 50 6 H 1S 0.21068 -0.01031 0.16774 51 2S -0.25679 -0.15380 -0.28602 52 7 H 1S 0.06654 0.09305 0.00000 53 2S 0.08082 -0.53043 0.00000 54 8 O 1S -0.12873 0.10263 0.05941 55 2S -0.21649 -0.02301 -0.05043 56 2PX -0.04046 0.01136 -0.03935 57 2PY 0.03553 -0.06648 -0.05170 58 2PZ -0.00002 0.00002 0.00002 59 3S 1.74934 -1.20248 -0.62990 60 3PX -0.16664 0.05434 -0.28623 61 3PY -0.43384 -0.02157 0.03735 62 3PZ 0.00013 0.00000 -0.00001 63 4XX -0.19575 0.43017 0.45740 64 4YY -0.39158 0.55267 0.21961 65 4ZZ -0.50174 0.26327 0.11921 66 4XY 0.07914 -0.17714 0.14787 67 4XZ -0.00004 0.00004 -0.00006 68 4YZ -0.00006 -0.00007 -0.00001 69 9 O 1S -0.12873 0.10263 -0.05941 70 2S -0.21649 -0.02300 0.05043 71 2PX -0.04046 0.01136 0.03935 72 2PY -0.03553 0.06648 -0.05170 73 2PZ -0.00002 0.00002 -0.00002 74 3S 1.74935 -1.20248 0.62990 75 3PX -0.16664 0.05434 0.28624 76 3PY 0.43384 0.02157 0.03735 77 3PZ 0.00013 0.00000 0.00001 78 4XX -0.19575 0.43017 -0.45740 79 4YY -0.39158 0.55267 -0.21961 80 4ZZ -0.50174 0.26327 -0.11920 81 4XY -0.07914 0.17714 0.14787 82 4XZ -0.00004 0.00004 0.00006 83 4YZ 0.00006 0.00007 -0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.06655 0.34636 3 2PX -0.02248 0.04076 0.37410 4 2PY 0.00000 0.00000 0.00000 0.28535 5 2PZ -0.00001 0.00001 -0.00003 0.00000 0.47078 6 3S -0.15349 0.26666 0.06864 0.00000 0.00003 7 3PX -0.01451 0.03100 0.13882 0.00000 -0.00002 8 3PY 0.00000 0.00000 0.00000 0.07668 0.00000 9 3PZ -0.00001 0.00002 -0.00001 0.00000 0.15335 10 4XX -0.01662 -0.00230 -0.00706 0.00000 -0.00001 11 4YY -0.01282 -0.01099 -0.02229 0.00000 -0.00001 12 4ZZ -0.01931 0.00351 0.02459 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 -0.02794 0.00000 14 4XZ 0.00000 0.00000 -0.00002 0.00000 0.02661 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S -0.00305 0.00684 -0.01446 -0.00152 0.00000 17 2S 0.00591 -0.01695 0.03487 0.00268 0.00000 18 2PX 0.00807 -0.01959 0.03873 0.05123 0.00000 19 2PY 0.00838 -0.02781 0.02273 -0.01719 0.00001 20 2PZ 0.00000 -0.00001 0.00000 -0.00002 -0.01735 21 3S 0.00700 -0.01485 0.06243 -0.01932 0.00000 22 3PX 0.00436 -0.00469 0.02266 0.04100 0.00000 23 3PY 0.00520 -0.00951 -0.00722 -0.03058 0.00000 24 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.01131 25 4XX -0.00073 0.00237 -0.00889 -0.00205 0.00000 26 4YY 0.00083 -0.00197 0.00417 0.00308 0.00000 27 4ZZ -0.00065 0.00095 -0.00051 -0.00152 0.00000 28 4XY -0.00222 0.00518 -0.00852 -0.01171 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 31 3 C 1S -0.00305 0.00684 -0.01446 0.00152 0.00000 32 2S 0.00591 -0.01695 0.03487 -0.00268 0.00000 33 2PX 0.00807 -0.01959 0.03873 -0.05123 0.00000 34 2PY -0.00838 0.02781 -0.02273 -0.01719 -0.00001 35 2PZ 0.00000 -0.00001 0.00000 0.00002 -0.01735 36 3S 0.00700 -0.01485 0.06243 0.01932 0.00000 37 3PX 0.00436 -0.00469 0.02266 -0.04100 0.00000 38 3PY -0.00520 0.00951 0.00722 -0.03058 0.00000 39 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.01131 40 4XX -0.00073 0.00237 -0.00889 0.00205 0.00000 41 4YY 0.00083 -0.00197 0.00417 -0.00308 0.00000 42 4ZZ -0.00065 0.00095 -0.00051 0.00152 0.00000 43 4XY 0.00222 -0.00518 0.00852 -0.01171 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00068 46 4 H 1S -0.06134 0.12752 0.13698 0.00000 -0.24153 47 2S -0.01241 0.03659 0.09987 0.00000 -0.20320 48 5 H 1S -0.00776 0.02089 -0.03025 -0.03032 -0.00001 49 2S -0.00785 0.02362 -0.04970 -0.03167 -0.00001 50 6 H 1S -0.00776 0.02089 -0.03025 0.03032 -0.00001 51 2S -0.00785 0.02362 -0.04970 0.03167 -0.00001 52 7 H 1S -0.06134 0.12752 0.13685 0.00000 0.24160 53 2S -0.01241 0.03657 0.09976 0.00000 0.20326 54 8 O 1S 0.00239 -0.00032 0.02029 -0.02535 0.00000 55 2S -0.00397 -0.00171 -0.04882 0.06045 -0.00001 56 2PX -0.03349 0.06816 -0.11335 0.18462 -0.00003 57 2PY 0.05585 -0.12230 0.20231 -0.21684 0.00006 58 2PZ -0.00001 0.00003 -0.00003 0.00005 -0.00563 59 3S 0.02280 -0.05393 -0.03817 0.03410 -0.00001 60 3PX -0.00993 0.02177 -0.05665 0.08369 -0.00002 61 3PY 0.03316 -0.07171 0.12163 -0.13577 0.00004 62 3PZ -0.00001 0.00001 -0.00001 0.00003 -0.02646 63 4XX -0.00092 0.00073 0.00973 -0.00070 0.00000 64 4YY -0.00696 0.01262 -0.01582 0.01064 0.00000 65 4ZZ 0.00130 -0.00229 0.00364 -0.00263 0.00000 66 4XY 0.00466 -0.00877 0.00200 -0.00577 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00739 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00676 69 9 O 1S 0.00239 -0.00032 0.02029 0.02535 0.00000 70 2S -0.00397 -0.00171 -0.04882 -0.06045 -0.00001 71 2PX -0.03349 0.06816 -0.11335 -0.18462 -0.00003 72 2PY -0.05585 0.12230 -0.20231 -0.21684 -0.00006 73 2PZ -0.00001 0.00003 -0.00003 -0.00005 -0.00563 74 3S 0.02280 -0.05393 -0.03817 -0.03410 -0.00001 75 3PX -0.00993 0.02177 -0.05665 -0.08369 -0.00002 76 3PY -0.03316 0.07171 -0.12163 -0.13577 -0.00004 77 3PZ -0.00001 0.00001 -0.00001 -0.00003 -0.02646 78 4XX -0.00092 0.00073 0.00973 0.00070 0.00000 79 4YY -0.00696 0.01262 -0.01582 -0.01064 0.00000 80 4ZZ 0.00130 -0.00229 0.00364 0.00263 0.00000 81 4XY -0.00466 0.00877 -0.00200 -0.00577 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00739 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00676 6 7 8 9 10 6 3S 0.23695 7 3PX 0.02867 0.05597 8 3PY 0.00000 0.00000 0.02862 9 3PZ 0.00002 0.00000 0.00000 0.06524 10 4XX -0.00144 -0.00239 0.00000 0.00000 0.00132 11 4YY -0.01309 -0.00769 0.00000 0.00000 -0.00050 12 4ZZ 0.00754 0.00865 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 -0.00552 0.00000 0.00000 14 4XZ 0.00000 -0.00001 0.00000 0.00386 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01006 -0.01040 -0.00103 0.00000 -0.00110 17 2S -0.01206 0.01780 0.00365 0.00000 0.00292 18 2PX -0.03133 0.02391 0.04616 0.00001 0.01118 19 2PY -0.04240 0.01909 -0.00020 0.00001 -0.00206 20 2PZ -0.00001 -0.00003 -0.00001 -0.02459 0.00000 21 3S -0.00388 0.02438 -0.00859 0.00000 -0.00062 22 3PX -0.00219 0.00898 0.01400 0.00000 0.00322 23 3PY -0.01334 -0.00049 -0.00602 0.00000 -0.00014 24 3PZ -0.00001 -0.00002 -0.00001 -0.02209 0.00000 25 4XX -0.00004 -0.00275 0.00193 0.00000 0.00079 26 4YY -0.00109 0.00150 -0.00111 0.00000 -0.00034 27 4ZZ 0.00126 -0.00065 -0.00088 0.00000 -0.00038 28 4XY 0.00583 -0.00384 -0.00594 0.00000 0.00013 29 4XZ 0.00000 0.00000 0.00000 0.00334 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 31 3 C 1S 0.01006 -0.01040 0.00103 0.00000 -0.00110 32 2S -0.01206 0.01780 -0.00365 0.00000 0.00292 33 2PX -0.03133 0.02391 -0.04616 0.00001 0.01118 34 2PY 0.04240 -0.01909 -0.00020 -0.00001 0.00206 35 2PZ -0.00001 -0.00003 0.00001 -0.02459 0.00000 36 3S -0.00388 0.02438 0.00859 0.00000 -0.00062 37 3PX -0.00219 0.00898 -0.01400 0.00000 0.00322 38 3PY 0.01334 0.00049 -0.00602 0.00000 0.00014 39 3PZ -0.00001 -0.00002 0.00001 -0.02209 0.00000 40 4XX -0.00004 -0.00275 -0.00193 0.00000 0.00079 41 4YY -0.00109 0.00150 0.00111 0.00000 -0.00034 42 4ZZ 0.00126 -0.00065 0.00088 0.00000 -0.00038 43 4XY -0.00583 0.00384 -0.00594 0.00000 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00334 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00193 0.00000 46 4 H 1S 0.11363 0.05583 0.00000 -0.06626 -0.00172 47 2S 0.03647 0.03910 0.00000 -0.03848 -0.00099 48 5 H 1S 0.03192 -0.01764 -0.02470 -0.00001 -0.00150 49 2S 0.03077 -0.02466 -0.02495 -0.00001 -0.00034 50 6 H 1S 0.03192 -0.01764 0.02470 -0.00001 -0.00150 51 2S 0.03077 -0.02466 0.02495 -0.00001 -0.00034 52 7 H 1S 0.11364 0.05577 0.00000 0.06628 -0.00173 53 2S 0.03647 0.03904 0.00000 0.03849 -0.00100 54 8 O 1S 0.03003 -0.00369 -0.00223 0.00000 0.00076 55 2S -0.07664 0.00886 0.00186 0.00000 -0.00074 56 2PX 0.03704 -0.04048 0.08053 -0.00001 -0.01177 57 2PY -0.09548 0.07376 -0.02610 0.00002 -0.01216 58 2PZ 0.00002 0.00000 0.00003 0.07959 0.00001 59 3S -0.13435 0.01622 -0.00571 0.00000 -0.00551 60 3PX 0.00516 -0.01954 0.03995 0.00000 -0.00675 61 3PY -0.05614 0.04436 -0.01381 0.00001 -0.00764 62 3PZ 0.00001 0.00001 0.00002 0.05192 0.00000 63 4XX 0.00134 0.00376 -0.00024 0.00000 0.00001 64 4YY 0.00977 -0.00559 0.00147 0.00000 0.00090 65 4ZZ 0.00026 0.00046 0.00009 0.00000 -0.00020 66 4XY -0.00632 0.00056 -0.00326 0.00000 0.00077 67 4XZ 0.00000 0.00000 0.00000 0.00158 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 69 9 O 1S 0.03002 -0.00369 0.00223 0.00000 0.00076 70 2S -0.07664 0.00886 -0.00186 0.00000 -0.00074 71 2PX 0.03705 -0.04048 -0.08053 -0.00001 -0.01177 72 2PY 0.09548 -0.07376 -0.02610 -0.00002 0.01216 73 2PZ 0.00002 0.00000 -0.00003 0.07960 0.00001 74 3S -0.13435 0.01622 0.00571 0.00000 -0.00551 75 3PX 0.00516 -0.01954 -0.03995 0.00000 -0.00675 76 3PY 0.05614 -0.04436 -0.01381 -0.00001 0.00764 77 3PZ 0.00001 0.00001 -0.00002 0.05192 0.00000 78 4XX 0.00134 0.00376 0.00024 0.00000 0.00001 79 4YY 0.00977 -0.00559 -0.00147 0.00000 0.00090 80 4ZZ 0.00026 0.00046 -0.00009 0.00000 -0.00020 81 4XY 0.00632 -0.00056 -0.00326 0.00000 -0.00077 82 4XZ 0.00000 0.00000 0.00000 0.00158 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00510 0.00000 11 12 13 14 15 11 4YY 0.00324 12 4ZZ -0.00178 0.00192 13 4XY 0.00000 0.00000 0.00330 14 4XZ 0.00000 0.00000 0.00000 0.00307 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 C 1S 0.00210 -0.00105 -0.00070 0.00000 0.00000 17 2S -0.00470 0.00219 0.00161 0.00000 0.00000 18 2PX -0.01126 0.00349 0.00288 0.00000 0.00000 19 2PY 0.00465 -0.00213 0.00177 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00073 -0.00647 21 3S -0.00387 0.00380 0.00097 0.00000 0.00000 22 3PX -0.00489 0.00215 -0.00366 0.00000 0.00000 23 3PY 0.00171 -0.00130 0.00284 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00241 -0.00497 25 4XX -0.00009 -0.00042 0.00089 0.00000 0.00000 26 4YY 0.00007 0.00019 -0.00078 0.00000 0.00000 27 4ZZ 0.00032 -0.00005 -0.00005 0.00000 0.00000 28 4XY 0.00002 -0.00038 0.00041 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00113 -0.00074 30 4YZ 0.00000 0.00000 0.00000 0.00054 0.00054 31 3 C 1S 0.00210 -0.00105 0.00070 0.00000 0.00000 32 2S -0.00470 0.00219 -0.00161 0.00000 0.00000 33 2PX -0.01127 0.00349 -0.00288 0.00000 0.00000 34 2PY -0.00465 0.00213 0.00177 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00073 0.00647 36 3S -0.00387 0.00380 -0.00097 0.00000 0.00000 37 3PX -0.00489 0.00215 0.00366 0.00000 0.00000 38 3PY -0.00171 0.00130 0.00284 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00241 0.00497 40 4XX -0.00009 -0.00042 -0.00089 0.00000 0.00000 41 4YY 0.00007 0.00019 0.00078 0.00000 0.00000 42 4ZZ 0.00032 -0.00005 0.00005 0.00000 0.00000 43 4XY -0.00002 0.00038 0.00041 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00113 0.00074 45 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00054 46 4 H 1S -0.01207 0.00987 0.00000 -0.01758 0.00000 47 2S -0.00741 0.00674 0.00000 -0.02015 0.00000 48 5 H 1S 0.00067 -0.00060 -0.00030 0.00000 0.00000 49 2S 0.00103 -0.00180 -0.00060 0.00000 0.00000 50 6 H 1S 0.00067 -0.00060 0.00030 0.00000 0.00000 51 2S 0.00103 -0.00180 0.00060 0.00000 0.00000 52 7 H 1S -0.01207 0.00989 0.00000 0.01757 0.00000 53 2S -0.00741 0.00676 0.00000 0.02015 0.00000 54 8 O 1S -0.00585 0.00349 0.00545 0.00000 0.00000 55 2S 0.01422 -0.00762 -0.01316 0.00000 0.00000 56 2PX 0.01982 -0.01046 -0.01021 0.00000 -0.00001 57 2PY 0.00304 0.00956 0.02740 -0.00001 0.00001 58 2PZ 0.00001 -0.00002 -0.00001 -0.02651 0.02294 59 3S 0.02210 -0.00943 -0.01115 0.00000 -0.00001 60 3PX 0.01161 -0.00573 -0.00381 0.00000 0.00000 61 3PY 0.00213 0.00567 0.01770 0.00000 0.00001 62 3PZ 0.00001 -0.00001 -0.00001 -0.02054 0.01619 63 4XX -0.00074 0.00069 -0.00003 0.00000 0.00000 64 4YY -0.00023 -0.00075 -0.00127 0.00000 0.00000 65 4ZZ -0.00025 0.00032 0.00053 0.00000 0.00000 66 4XY -0.00077 0.00023 0.00016 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00079 -0.00039 68 4YZ 0.00000 0.00000 0.00000 0.00061 -0.00090 69 9 O 1S -0.00585 0.00349 -0.00545 0.00000 0.00000 70 2S 0.01422 -0.00762 0.01316 0.00000 0.00000 71 2PX 0.01982 -0.01047 0.01021 0.00000 0.00001 72 2PY -0.00304 -0.00956 0.02740 0.00001 0.00001 73 2PZ 0.00001 -0.00002 0.00001 -0.02651 -0.02294 74 3S 0.02210 -0.00943 0.01115 0.00000 0.00001 75 3PX 0.01161 -0.00573 0.00381 0.00000 0.00000 76 3PY -0.00213 -0.00567 0.01770 0.00000 0.00001 77 3PZ 0.00001 -0.00001 0.00001 -0.02054 -0.01619 78 4XX -0.00074 0.00069 0.00003 0.00000 0.00000 79 4YY -0.00023 -0.00075 0.00127 0.00000 0.00000 80 4ZZ -0.00025 0.00032 -0.00053 0.00000 0.00000 81 4XY 0.00077 -0.00023 0.00016 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00079 0.00039 83 4YZ 0.00000 0.00000 0.00000 -0.00061 -0.00090 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.06611 0.33616 18 2PX 0.01889 -0.03203 0.33761 19 2PY -0.00650 0.01207 0.04646 0.42982 20 2PZ 0.00000 0.00000 0.00001 -0.00001 0.39577 21 3S -0.14467 0.24962 -0.07537 0.00062 0.00001 22 3PX 0.02133 -0.04387 0.08406 0.01359 0.00003 23 3PY -0.00370 0.00063 0.01184 0.09705 0.00000 24 3PZ 0.00000 0.00000 0.00002 -0.00001 0.26635 25 4XX -0.01736 -0.00197 0.01677 -0.01822 0.00000 26 4YY -0.01992 0.00305 -0.01147 0.00642 0.00000 27 4ZZ -0.01081 -0.01799 -0.00259 0.00159 0.00000 28 4XY -0.00392 0.00824 -0.02048 -0.00558 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01434 31 3 C 1S 0.02165 -0.04450 0.00231 -0.08763 0.00000 32 2S -0.04450 0.08341 -0.00551 0.17805 0.00000 33 2PX 0.00231 -0.00551 0.04640 -0.01732 0.00003 34 2PY 0.08763 -0.17805 0.01732 -0.30534 0.00000 35 2PZ 0.00000 0.00000 0.00003 0.00000 0.33389 36 3S -0.00742 0.03091 0.00946 0.14754 0.00001 37 3PX -0.00484 0.01120 0.03354 -0.02536 0.00002 38 3PY 0.00748 -0.02378 -0.00230 -0.07057 0.00000 39 3PZ 0.00000 0.00000 0.00002 0.00000 0.21879 40 4XX 0.00447 -0.01052 -0.00111 -0.01568 0.00000 41 4YY -0.00512 0.00942 0.00215 0.00615 0.00000 42 4ZZ 0.00204 -0.00440 -0.00071 -0.00672 0.00000 43 4XY -0.00084 0.00207 -0.00928 -0.00399 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00624 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01947 46 4 H 1S -0.00378 0.00886 0.01750 -0.00575 -0.00509 47 2S -0.00390 0.00945 0.02196 0.00197 -0.03009 48 5 H 1S -0.06941 0.13784 -0.17919 -0.19214 0.00001 49 2S -0.01926 0.04456 -0.14008 -0.15610 0.00002 50 6 H 1S 0.01722 -0.03770 0.00476 -0.04867 0.00000 51 2S 0.01855 -0.03830 0.02421 -0.07690 0.00000 52 7 H 1S -0.00378 0.00885 0.01748 -0.00575 0.00509 53 2S -0.00389 0.00943 0.02193 0.00196 0.03015 54 8 O 1S -0.00176 0.00443 0.00975 0.00244 0.00000 55 2S 0.00739 -0.01517 -0.02166 -0.01858 0.00001 56 2PX -0.00758 0.01754 -0.01873 0.05669 0.00000 57 2PY -0.02352 0.05772 0.02687 0.05072 -0.00002 58 2PZ 0.00000 0.00001 -0.00002 0.00000 -0.16136 59 3S -0.00283 -0.00152 -0.06310 0.02477 0.00000 60 3PX -0.00555 0.01102 -0.00957 0.03688 0.00000 61 3PY -0.01465 0.03915 0.02439 0.03231 -0.00001 62 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.14927 63 4XX 0.00086 -0.00082 0.00203 -0.00192 0.00000 64 4YY 0.00132 -0.00243 0.00047 -0.00224 0.00000 65 4ZZ 0.00098 -0.00111 0.00077 -0.00407 0.00000 66 4XY -0.00131 0.00298 0.00200 0.00679 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00685 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 69 9 O 1S 0.00548 -0.00562 -0.03570 0.00816 0.00001 70 2S -0.00778 0.00609 0.08347 -0.02905 -0.00001 71 2PX 0.06383 -0.13486 -0.30723 0.12918 0.00003 72 2PY -0.02751 0.06063 0.12634 -0.04158 -0.00003 73 2PZ -0.00001 0.00002 0.00005 -0.00002 0.05804 74 3S 0.00328 -0.02151 0.06670 0.03624 -0.00004 75 3PX 0.03355 -0.06861 -0.16619 0.07101 0.00001 76 3PY -0.02236 0.04602 0.08965 -0.02922 -0.00003 77 3PZ -0.00001 0.00002 0.00003 -0.00001 0.00557 78 4XX -0.00592 0.00989 0.00070 -0.00952 0.00000 79 4YY -0.00066 0.00140 0.00684 -0.00058 0.00000 80 4ZZ 0.00323 -0.00473 -0.00421 -0.00267 0.00001 81 4XY 0.00569 -0.01081 -0.01633 -0.00385 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01055 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00681 21 22 23 24 25 21 3S 0.22818 22 3PX -0.04386 0.03428 23 3PY 0.00999 0.00022 0.03055 24 3PZ 0.00001 0.00002 0.00000 0.18192 25 4XX -0.00452 0.00199 -0.00323 0.00000 0.00258 26 4YY 0.00429 -0.00150 0.00023 0.00000 -0.00115 27 4ZZ -0.01118 0.00127 0.00078 0.00000 -0.00016 28 4XY 0.01112 -0.00561 0.00072 0.00000 -0.00072 29 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00979 0.00000 31 3 C 1S -0.00742 -0.00484 -0.00748 0.00000 0.00447 32 2S 0.03091 0.01120 0.02378 0.00000 -0.01052 33 2PX 0.00946 0.03354 0.00230 0.00002 -0.00111 34 2PY -0.14754 0.02536 -0.07057 0.00000 0.01568 35 2PZ 0.00001 0.00002 0.00000 0.21879 0.00000 36 3S -0.02112 0.01291 0.00805 0.00000 -0.00851 37 3PX 0.01291 0.00620 -0.00028 0.00002 0.00266 38 3PY -0.00805 0.00028 -0.00952 0.00000 0.00363 39 3PZ 0.00000 0.00002 0.00000 0.14537 0.00000 40 4XX -0.00851 0.00266 -0.00363 0.00000 0.00057 41 4YY 0.00710 -0.00188 0.00175 0.00000 0.00005 42 4ZZ -0.00196 -0.00095 -0.00109 0.00000 0.00035 43 4XY 0.00794 -0.00244 0.00098 0.00000 -0.00058 44 4XZ 0.00000 0.00000 0.00000 -0.00587 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01373 0.00000 46 4 H 1S 0.01590 0.00971 -0.00636 -0.00824 -0.00149 47 2S 0.01412 0.00937 -0.00284 -0.03056 -0.00134 48 5 H 1S 0.13064 -0.05928 -0.04184 0.00000 0.00019 49 2S 0.05296 -0.03763 -0.03271 0.00001 0.00033 50 6 H 1S -0.06037 0.00597 -0.02215 0.00000 0.00423 51 2S -0.05431 0.00594 -0.02266 0.00000 0.00723 52 7 H 1S 0.01588 0.00970 -0.00636 0.00825 -0.00150 53 2S 0.01410 0.00937 -0.00283 0.03061 -0.00134 54 8 O 1S -0.02149 0.00077 -0.00938 0.00000 0.00006 55 2S 0.04413 0.00264 0.01854 0.00001 0.00011 56 2PX 0.01134 -0.03048 0.01055 0.00000 0.00153 57 2PY 0.12225 -0.04109 0.05204 -0.00001 0.00163 58 2PZ 0.00000 -0.00003 -0.00001 -0.15065 0.00000 59 3S 0.08063 -0.01826 0.03730 0.00000 -0.00344 60 3PX 0.00917 -0.01887 0.00877 0.00000 0.00087 61 3PY 0.07996 -0.02607 0.03476 0.00000 0.00184 62 3PZ 0.00000 -0.00003 -0.00001 -0.13034 0.00000 63 4XX -0.00065 0.00165 -0.00102 0.00000 -0.00008 64 4YY -0.00708 0.00214 -0.00238 0.00000 0.00022 65 4ZZ -0.00100 -0.00045 -0.00102 0.00000 0.00022 66 4XY 0.00104 0.00193 0.00117 0.00000 -0.00052 67 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00285 0.00000 69 9 O 1S 0.02988 0.00667 0.01390 0.00000 -0.00607 70 2S -0.08031 -0.01965 -0.02991 0.00000 0.01483 71 2PX -0.06622 -0.07807 0.03826 0.00000 -0.01844 72 2PY 0.05149 -0.01275 0.04479 -0.00001 0.02166 73 2PZ 0.00002 0.00002 -0.00001 0.01797 0.00001 74 3S -0.10929 -0.02483 -0.02447 -0.00002 0.01068 75 3PX -0.03328 -0.04136 0.01879 0.00000 -0.01049 76 3PY 0.03986 -0.00747 0.02885 -0.00002 0.01443 77 3PZ 0.00001 0.00001 -0.00001 -0.01134 0.00001 78 4XX 0.00789 -0.00070 -0.00275 0.00000 0.00033 79 4YY 0.00079 -0.00009 0.00286 0.00000 0.00117 80 4ZZ -0.00122 0.00071 -0.00054 0.00000 -0.00048 81 4XY -0.00661 -0.00351 -0.00121 0.00000 -0.00060 82 4XZ 0.00000 0.00000 0.00000 -0.00669 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00374 0.00000 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00013 0.00117 28 4XY 0.00047 -0.00015 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00111 31 3 C 1S -0.00512 0.00204 0.00084 0.00000 0.00000 32 2S 0.00942 -0.00440 -0.00207 0.00000 0.00000 33 2PX 0.00215 -0.00071 0.00928 0.00000 0.00000 34 2PY -0.00615 0.00672 -0.00399 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00624 0.01947 36 3S 0.00710 -0.00196 -0.00794 0.00000 0.00000 37 3PX -0.00188 -0.00095 0.00244 0.00000 0.00000 38 3PY -0.00175 0.00109 0.00098 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00587 0.01373 40 4XX 0.00005 0.00035 0.00058 0.00000 0.00000 41 4YY -0.00012 -0.00042 -0.00036 0.00000 0.00000 42 4ZZ -0.00042 0.00028 -0.00006 0.00000 0.00000 43 4XY 0.00036 0.00006 0.00121 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00039 -0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00069 46 4 H 1S 0.00043 -0.00019 -0.00094 0.00302 -0.00203 47 2S 0.00060 -0.00039 -0.00206 0.00643 -0.00432 48 5 H 1S 0.00358 -0.00616 0.01658 0.00000 0.00000 49 2S 0.00226 -0.00165 0.01350 0.00000 0.00000 50 6 H 1S -0.00053 0.00094 -0.00723 0.00000 0.00000 51 2S -0.00331 0.00082 -0.00566 0.00000 0.00000 52 7 H 1S 0.00043 -0.00019 -0.00094 -0.00302 0.00203 53 2S 0.00060 -0.00039 -0.00206 -0.00644 0.00433 54 8 O 1S -0.00129 -0.00027 -0.00049 0.00000 0.00000 55 2S 0.00213 0.00063 0.00087 0.00000 0.00000 56 2PX -0.00437 0.00011 -0.01028 0.00000 0.00000 57 2PY -0.00627 -0.00019 -0.00556 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00619 -0.00032 59 3S 0.00333 0.00117 0.00115 0.00000 0.00000 60 3PX -0.00241 0.00004 -0.00592 0.00000 0.00000 61 3PY -0.00475 -0.00028 -0.00367 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00493 -0.00204 63 4XX 0.00021 -0.00001 -0.00038 0.00000 0.00000 64 4YY 0.00010 -0.00006 0.00054 0.00000 0.00000 65 4ZZ -0.00024 0.00007 -0.00019 0.00000 0.00000 66 4XY 0.00046 -0.00019 0.00048 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00042 68 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 69 9 O 1S 0.00203 0.00213 0.00681 0.00000 0.00000 70 2S -0.00458 -0.00429 -0.01562 0.00000 0.00000 71 2PX 0.00889 0.01166 0.01869 0.00001 0.00000 72 2PY -0.01666 -0.00414 0.01350 0.00000 0.00000 73 2PZ 0.00000 -0.00001 -0.00001 0.03121 -0.01850 74 3S -0.00207 -0.00258 -0.02214 0.00000 0.00000 75 3PX 0.00541 0.00599 0.00894 0.00000 0.00000 76 3PY -0.01104 -0.00306 0.00778 0.00000 0.00000 77 3PZ 0.00000 -0.00001 -0.00001 0.02259 -0.01488 78 4XX 0.00003 -0.00057 -0.00004 0.00000 0.00000 79 4YY -0.00092 -0.00014 0.00103 0.00000 0.00000 80 4ZZ 0.00021 0.00034 0.00019 0.00000 0.00000 81 4XY 0.00037 0.00072 0.00068 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00045 -0.00012 83 4YZ 0.00000 0.00000 0.00000 0.00117 -0.00049 31 32 33 34 35 31 3 C 1S 2.05138 32 2S -0.06611 0.33616 33 2PX 0.01889 -0.03203 0.33761 34 2PY 0.00650 -0.01207 -0.04645 0.42982 35 2PZ 0.00000 0.00000 0.00001 0.00001 0.39577 36 3S -0.14467 0.24962 -0.07537 -0.00062 0.00001 37 3PX 0.02133 -0.04387 0.08406 -0.01359 0.00003 38 3PY 0.00370 -0.00063 -0.01184 0.09705 0.00000 39 3PZ 0.00000 0.00000 0.00002 0.00001 0.26635 40 4XX -0.01736 -0.00198 0.01677 0.01822 0.00000 41 4YY -0.01992 0.00305 -0.01147 -0.00642 0.00000 42 4ZZ -0.01081 -0.01799 -0.00259 -0.00159 0.00000 43 4XY 0.00392 -0.00824 0.02048 -0.00558 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01434 46 4 H 1S -0.00378 0.00886 0.01750 0.00575 -0.00509 47 2S -0.00390 0.00945 0.02196 -0.00197 -0.03009 48 5 H 1S 0.01722 -0.03770 0.00476 0.04867 0.00000 49 2S 0.01855 -0.03830 0.02421 0.07690 0.00000 50 6 H 1S -0.06941 0.13784 -0.17919 0.19214 0.00001 51 2S -0.01926 0.04456 -0.14008 0.15610 0.00002 52 7 H 1S -0.00378 0.00885 0.01748 0.00575 0.00509 53 2S -0.00389 0.00943 0.02193 -0.00196 0.03015 54 8 O 1S 0.00548 -0.00562 -0.03570 -0.00816 0.00001 55 2S -0.00778 0.00609 0.08347 0.02905 -0.00001 56 2PX 0.06383 -0.13486 -0.30723 -0.12917 0.00003 57 2PY 0.02751 -0.06063 -0.12634 -0.04157 0.00003 58 2PZ -0.00001 0.00002 0.00005 0.00002 0.05804 59 3S 0.00328 -0.02151 0.06670 -0.03624 -0.00004 60 3PX 0.03355 -0.06861 -0.16619 -0.07101 0.00001 61 3PY 0.02236 -0.04602 -0.08965 -0.02922 0.00003 62 3PZ -0.00001 0.00002 0.00003 0.00001 0.00557 63 4XX -0.00592 0.00989 0.00070 0.00952 0.00000 64 4YY -0.00066 0.00140 0.00684 0.00058 0.00000 65 4ZZ 0.00323 -0.00473 -0.00421 0.00267 0.00001 66 4XY -0.00569 0.01081 0.01633 -0.00385 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01055 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00681 69 9 O 1S -0.00176 0.00443 0.00975 -0.00244 0.00000 70 2S 0.00739 -0.01517 -0.02166 0.01858 0.00001 71 2PX -0.00758 0.01754 -0.01873 -0.05669 0.00000 72 2PY 0.02352 -0.05772 -0.02687 0.05072 0.00002 73 2PZ 0.00000 0.00001 -0.00002 0.00000 -0.16136 74 3S -0.00283 -0.00152 -0.06310 -0.02477 0.00000 75 3PX -0.00555 0.01102 -0.00957 -0.03688 0.00000 76 3PY 0.01465 -0.03915 -0.02439 0.03231 0.00001 77 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.14927 78 4XX 0.00086 -0.00082 0.00203 0.00192 0.00000 79 4YY 0.00132 -0.00243 0.00047 0.00224 0.00000 80 4ZZ 0.00098 -0.00111 0.00077 0.00407 0.00000 81 4XY 0.00131 -0.00298 -0.00200 0.00679 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00685 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00177 36 37 38 39 40 36 3S 0.22818 37 3PX -0.04386 0.03428 38 3PY -0.00999 -0.00022 0.03055 39 3PZ 0.00001 0.00002 0.00000 0.18192 40 4XX -0.00452 0.00199 0.00323 0.00000 0.00258 41 4YY 0.00429 -0.00150 -0.00023 0.00000 -0.00115 42 4ZZ -0.01118 0.00127 -0.00078 0.00000 -0.00016 43 4XY -0.01112 0.00561 0.00072 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00979 0.00000 46 4 H 1S 0.01590 0.00971 0.00636 -0.00824 -0.00149 47 2S 0.01412 0.00937 0.00284 -0.03056 -0.00134 48 5 H 1S -0.06037 0.00597 0.02215 0.00000 0.00423 49 2S -0.05431 0.00594 0.02266 0.00000 0.00723 50 6 H 1S 0.13064 -0.05928 0.04184 0.00000 0.00019 51 2S 0.05296 -0.03763 0.03271 0.00001 0.00033 52 7 H 1S 0.01588 0.00970 0.00636 0.00825 -0.00150 53 2S 0.01410 0.00937 0.00283 0.03061 -0.00134 54 8 O 1S 0.02988 0.00667 -0.01390 0.00000 -0.00607 55 2S -0.08031 -0.01965 0.02991 0.00000 0.01483 56 2PX -0.06622 -0.07807 -0.03826 0.00000 -0.01844 57 2PY -0.05149 0.01275 0.04479 0.00001 -0.02166 58 2PZ 0.00002 0.00002 0.00001 0.01797 0.00001 59 3S -0.10929 -0.02483 0.02447 -0.00002 0.01068 60 3PX -0.03328 -0.04136 -0.01879 0.00000 -0.01049 61 3PY -0.03986 0.00747 0.02885 0.00002 -0.01443 62 3PZ 0.00001 0.00001 0.00001 -0.01134 0.00001 63 4XX 0.00789 -0.00070 0.00275 0.00000 0.00033 64 4YY 0.00079 -0.00009 -0.00286 0.00000 0.00117 65 4ZZ -0.00122 0.00071 0.00054 0.00000 -0.00048 66 4XY 0.00661 0.00351 -0.00121 0.00000 0.00060 67 4XZ 0.00000 0.00000 0.00000 -0.00669 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00374 0.00000 69 9 O 1S -0.02149 0.00077 0.00938 0.00000 0.00006 70 2S 0.04413 0.00264 -0.01854 0.00001 0.00011 71 2PX 0.01134 -0.03048 -0.01055 0.00000 0.00153 72 2PY -0.12225 0.04109 0.05204 0.00001 -0.00163 73 2PZ 0.00000 -0.00003 0.00001 -0.15065 0.00000 74 3S 0.08063 -0.01827 -0.03730 0.00000 -0.00344 75 3PX 0.00917 -0.01887 -0.00877 0.00000 0.00087 76 3PY -0.07996 0.02607 0.03476 0.00000 -0.00184 77 3PZ 0.00000 -0.00003 0.00001 -0.13034 0.00000 78 4XX -0.00065 0.00165 0.00102 0.00000 -0.00008 79 4YY -0.00708 0.00214 0.00238 0.00000 0.00022 80 4ZZ -0.00100 -0.00045 0.00102 0.00000 0.00022 81 4XY -0.00104 -0.00193 0.00117 0.00000 0.00052 82 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00285 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ 0.00013 0.00117 43 4XY -0.00047 0.00015 0.00268 44 4XZ 0.00000 0.00000 0.00000 0.00120 45 4YZ 0.00000 0.00000 0.00000 0.00071 0.00111 46 4 H 1S 0.00043 -0.00019 0.00094 0.00302 0.00203 47 2S 0.00060 -0.00039 0.00206 0.00643 0.00432 48 5 H 1S -0.00053 0.00094 0.00723 0.00000 0.00000 49 2S -0.00331 0.00082 0.00566 0.00000 0.00000 50 6 H 1S 0.00358 -0.00616 -0.01658 0.00000 0.00000 51 2S 0.00226 -0.00165 -0.01350 0.00000 0.00000 52 7 H 1S 0.00043 -0.00019 0.00094 -0.00302 -0.00203 53 2S 0.00060 -0.00039 0.00206 -0.00644 -0.00433 54 8 O 1S 0.00203 0.00213 -0.00681 0.00000 0.00000 55 2S -0.00458 -0.00429 0.01562 0.00000 0.00000 56 2PX 0.00889 0.01166 -0.01869 0.00001 0.00000 57 2PY 0.01666 0.00414 0.01350 0.00000 0.00000 58 2PZ 0.00000 -0.00001 0.00001 0.03121 0.01850 59 3S -0.00207 -0.00258 0.02214 0.00000 0.00000 60 3PX 0.00542 0.00599 -0.00894 0.00000 0.00000 61 3PY 0.01104 0.00306 0.00778 0.00000 0.00000 62 3PZ 0.00000 -0.00001 0.00001 0.02259 0.01488 63 4XX 0.00003 -0.00057 0.00004 0.00000 0.00000 64 4YY -0.00092 -0.00014 -0.00103 0.00000 0.00000 65 4ZZ 0.00021 0.00034 -0.00019 0.00000 0.00000 66 4XY -0.00037 -0.00072 0.00068 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00012 68 4YZ 0.00000 0.00000 0.00000 -0.00117 -0.00049 69 9 O 1S -0.00129 -0.00027 0.00049 0.00000 0.00000 70 2S 0.00213 0.00063 -0.00087 0.00000 0.00000 71 2PX -0.00437 0.00011 0.01028 0.00000 0.00000 72 2PY 0.00627 0.00019 -0.00556 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00619 0.00032 74 3S 0.00333 0.00117 -0.00115 0.00000 0.00000 75 3PX -0.00241 0.00004 0.00592 0.00000 0.00000 76 3PY 0.00475 0.00028 -0.00367 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00493 0.00204 78 4XX 0.00021 -0.00001 0.00038 0.00000 0.00000 79 4YY 0.00010 -0.00006 -0.00054 0.00000 0.00000 80 4ZZ -0.00024 0.00007 0.00019 0.00000 0.00000 81 4XY -0.00046 0.00019 0.00048 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00042 83 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00022 46 47 48 49 50 46 4 H 1S 0.22297 47 2S 0.17273 0.16758 48 5 H 1S -0.00389 -0.00975 0.21473 49 2S -0.00856 -0.01331 0.14904 0.11769 50 6 H 1S -0.00389 -0.00975 -0.00422 0.00139 0.21473 51 2S -0.00856 -0.01331 0.00139 0.00615 0.14904 52 7 H 1S -0.04510 -0.08078 -0.00388 -0.00855 -0.00388 53 2S -0.08079 -0.10833 -0.00974 -0.01329 -0.00974 54 8 O 1S 0.00957 0.00386 -0.00337 -0.00278 0.01522 55 2S -0.02254 -0.00929 0.01095 0.01111 -0.03290 56 2PX -0.02939 -0.03746 -0.03017 -0.05091 0.03919 57 2PY 0.01555 0.03623 -0.02531 -0.06065 -0.01855 58 2PZ 0.06918 0.14946 0.00000 -0.00001 -0.00001 59 3S -0.04254 -0.01381 0.01169 0.00195 -0.07334 60 3PX -0.01997 -0.02026 -0.01897 -0.03086 0.02030 61 3PY 0.00961 0.02163 -0.01817 -0.04103 -0.01078 62 3PZ 0.06272 0.12106 0.00000 -0.00001 -0.00001 63 4XX 0.00365 0.00277 -0.00079 -0.00061 0.00694 64 4YY -0.00025 -0.00265 0.00121 0.00347 0.00026 65 4ZZ 0.00040 0.00056 0.00050 0.00007 0.00090 66 4XY -0.00145 0.00056 -0.00134 -0.00019 -0.00453 67 4XZ -0.00449 -0.00459 0.00000 0.00000 0.00000 68 4YZ 0.00109 -0.00228 0.00000 0.00000 0.00000 69 9 O 1S 0.00957 0.00386 0.01522 0.01809 -0.00337 70 2S -0.02254 -0.00929 -0.03290 -0.03833 0.01095 71 2PX -0.02939 -0.03746 0.03919 0.06697 -0.03017 72 2PY -0.01555 -0.03623 0.01855 0.02061 0.02531 73 2PZ 0.06918 0.14946 -0.00001 -0.00002 0.00000 74 3S -0.04254 -0.01381 -0.07334 -0.07328 0.01169 75 3PX -0.01997 -0.02026 0.02030 0.03336 -0.01897 76 3PY -0.00961 -0.02163 0.01078 0.00945 0.01817 77 3PZ 0.06272 0.12106 -0.00001 -0.00002 0.00000 78 4XX 0.00365 0.00277 0.00694 0.00305 -0.00079 79 4YY -0.00025 -0.00265 0.00026 0.00158 0.00121 80 4ZZ 0.00040 0.00056 0.00090 0.00165 0.00050 81 4XY 0.00145 -0.00056 0.00453 0.00583 0.00134 82 4XZ -0.00449 -0.00458 0.00000 0.00000 0.00000 83 4YZ -0.00109 0.00228 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11769 52 7 H 1S -0.00855 0.22297 53 2S -0.01329 0.17275 0.16764 54 8 O 1S 0.01809 0.00957 0.00385 2.07588 55 2S -0.03832 -0.02254 -0.00928 -0.17899 0.50760 56 2PX 0.06697 -0.02938 -0.03745 -0.01244 0.02315 57 2PY -0.02061 0.01555 0.03623 -0.04018 0.07712 58 2PZ -0.00002 -0.06922 -0.14954 0.00001 -0.00002 59 3S -0.07328 -0.04253 -0.01379 -0.24438 0.59168 60 3PX 0.03336 -0.01997 -0.02026 -0.01148 0.02211 61 3PY -0.00945 0.00961 0.02162 -0.02559 0.04973 62 3PZ -0.00002 -0.06275 -0.12113 0.00001 -0.00001 63 4XX 0.00305 0.00364 0.00276 -0.01792 0.00329 64 4YY 0.00158 -0.00025 -0.00265 -0.01287 -0.00756 65 4ZZ 0.00165 0.00040 0.00056 -0.01114 -0.01113 66 4XY -0.00583 -0.00144 0.00056 0.00209 -0.00458 67 4XZ 0.00000 0.00450 0.00458 0.00000 0.00000 68 4YZ 0.00000 -0.00109 0.00228 0.00000 0.00000 69 9 O 1S -0.00278 0.00957 0.00385 0.00100 -0.00197 70 2S 0.01111 -0.02254 -0.00928 -0.00197 0.00477 71 2PX -0.05091 -0.02938 -0.03745 -0.00968 0.01727 72 2PY 0.06065 -0.01555 -0.03623 0.01002 -0.02559 73 2PZ -0.00001 -0.06921 -0.14954 0.00000 0.00001 74 3S 0.00195 -0.04253 -0.01379 -0.01261 0.02609 75 3PX -0.03086 -0.01997 -0.02026 -0.01128 0.02321 76 3PY 0.04103 -0.00961 -0.02162 0.00435 -0.01152 77 3PZ -0.00001 -0.06275 -0.12113 0.00000 0.00001 78 4XX -0.00061 0.00364 0.00276 0.00019 -0.00035 79 4YY 0.00347 -0.00025 -0.00265 0.00042 -0.00131 80 4ZZ 0.00007 0.00040 0.00056 -0.00015 0.00068 81 4XY 0.00019 0.00144 -0.00056 -0.00109 0.00257 82 4XZ 0.00000 0.00450 0.00458 0.00000 0.00000 83 4YZ 0.00000 0.00109 -0.00228 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53295 57 2PY 0.04109 0.65688 58 2PZ 0.00000 0.00004 0.82966 59 3S 0.07278 0.20876 -0.00006 0.73387 60 3PX 0.27867 0.05348 0.00001 0.05717 0.14807 61 3PY 0.04381 0.42347 0.00003 0.13354 0.04313 62 3PZ 0.00000 0.00003 0.59747 -0.00004 0.00000 63 4XX -0.01090 0.00355 0.00000 0.00210 -0.00554 64 4YY 0.00058 -0.04044 0.00000 -0.01625 -0.00180 65 4ZZ 0.00127 0.00638 0.00001 -0.01137 0.00078 66 4XY -0.02448 -0.00773 0.00000 -0.00688 -0.01290 67 4XZ 0.00001 0.00000 -0.01238 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.03148 0.00000 0.00000 69 9 O 1S -0.00968 -0.01002 0.00000 -0.01261 -0.01128 70 2S 0.01727 0.02559 0.00001 0.02609 0.02321 71 2PX -0.01432 -0.00519 0.00002 0.07528 -0.00110 72 2PY 0.00519 0.13446 0.00000 -0.05773 0.00397 73 2PZ 0.00002 0.00000 0.05174 0.00003 0.00003 74 3S 0.07528 0.05773 0.00003 0.07981 0.05952 75 3PX -0.00110 -0.00397 0.00003 0.05952 0.00347 76 3PY 0.01113 0.10571 0.00001 -0.02904 0.00742 77 3PZ 0.00002 0.00000 0.04849 0.00003 0.00003 78 4XX -0.00434 0.00510 0.00000 -0.00069 -0.00223 79 4YY 0.00079 -0.00218 0.00000 -0.00516 -0.00008 80 4ZZ -0.00221 -0.00063 0.00000 0.00060 -0.00143 81 4XY -0.00015 -0.00358 0.00000 0.00398 -0.00008 82 4XZ 0.00000 0.00000 0.00074 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00107 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27426 62 3PZ 0.00003 0.43486 63 4XX 0.00179 0.00000 0.00093 64 4YY -0.02565 0.00000 -0.00030 0.00287 65 4ZZ 0.00412 0.00001 0.00007 -0.00024 0.00055 66 4XY -0.00583 0.00000 0.00029 0.00030 -0.00017 67 4XZ 0.00000 -0.00835 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.02187 0.00000 0.00000 0.00000 69 9 O 1S -0.00435 0.00000 0.00019 0.00042 -0.00015 70 2S 0.01152 0.00001 -0.00035 -0.00131 0.00068 71 2PX -0.01113 0.00002 -0.00434 0.00079 -0.00221 72 2PY 0.10571 0.00000 -0.00510 0.00218 0.00063 73 2PZ -0.00001 0.04849 0.00000 0.00000 0.00000 74 3S 0.02904 0.00003 -0.00069 -0.00516 0.00060 75 3PX -0.00742 0.00003 -0.00223 -0.00008 -0.00143 76 3PY 0.08069 0.00001 -0.00307 0.00013 0.00061 77 3PZ -0.00001 0.04744 0.00000 0.00000 0.00000 78 4XX 0.00307 0.00000 0.00029 -0.00040 0.00014 79 4YY -0.00013 0.00000 -0.00040 0.00085 -0.00014 80 4ZZ -0.00061 0.00000 0.00014 -0.00014 0.00005 81 4XY -0.00279 0.00000 0.00000 0.00017 -0.00004 82 4XZ 0.00000 0.00090 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00160 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 0.00048 0.00136 69 9 O 1S 0.00109 0.00000 0.00000 2.07588 70 2S -0.00257 0.00000 0.00000 -0.17899 0.50760 71 2PX 0.00015 0.00000 0.00000 -0.01244 0.02315 72 2PY -0.00358 0.00000 0.00000 0.04018 -0.07712 73 2PZ 0.00000 0.00074 -0.00107 0.00001 -0.00002 74 3S -0.00398 0.00000 0.00000 -0.24438 0.59168 75 3PX 0.00008 0.00000 0.00000 -0.01148 0.02211 76 3PY -0.00279 0.00000 0.00000 0.02559 -0.04973 77 3PZ 0.00000 0.00090 -0.00041 0.00001 -0.00001 78 4XX 0.00000 0.00000 0.00000 -0.01792 0.00329 79 4YY -0.00017 0.00000 0.00000 -0.01287 -0.00756 80 4ZZ 0.00004 0.00000 0.00000 -0.01114 -0.01113 81 4XY -0.00038 0.00000 0.00000 -0.00209 0.00458 82 4XZ 0.00000 0.00031 -0.00003 0.00000 0.00000 83 4YZ 0.00000 0.00003 -0.00017 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53295 72 2PY -0.04109 0.65689 73 2PZ 0.00000 -0.00004 0.82966 74 3S 0.07278 -0.20876 -0.00006 0.73387 75 3PX 0.27867 -0.05347 0.00000 0.05717 0.14807 76 3PY -0.04381 0.42347 -0.00003 -0.13354 -0.04313 77 3PZ 0.00000 -0.00003 0.59747 -0.00004 0.00000 78 4XX -0.01090 -0.00355 0.00000 0.00210 -0.00554 79 4YY 0.00058 0.04044 0.00000 -0.01625 -0.00180 80 4ZZ 0.00127 -0.00638 0.00001 -0.01137 0.00078 81 4XY 0.02448 -0.00773 0.00000 0.00688 0.01290 82 4XZ 0.00001 0.00000 -0.01238 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.03148 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27426 77 3PZ -0.00003 0.43486 78 4XX -0.00179 0.00000 0.00093 79 4YY 0.02565 0.00000 -0.00030 0.00287 80 4ZZ -0.00412 0.00001 0.00007 -0.00024 0.00055 81 4XY -0.00583 0.00000 -0.00029 -0.00030 0.00017 82 4XZ 0.00000 -0.00835 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.02187 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 -0.00048 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.01458 0.34636 3 2PX 0.00000 0.00000 0.37410 4 2PY 0.00000 0.00000 0.00000 0.28535 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47078 6 3S -0.02828 0.21660 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07909 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04369 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08737 10 4XX -0.00131 -0.00163 0.00000 0.00000 0.00000 11 4YY -0.00101 -0.00780 0.00000 0.00000 0.00000 12 4ZZ -0.00153 0.00250 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00013 -0.00056 -0.00001 0.00000 18 2PX 0.00000 -0.00031 -0.00115 -0.00052 0.00000 19 2PY 0.00000 -0.00014 -0.00023 -0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 21 3S 0.00006 -0.00113 -0.00514 0.00049 0.00000 22 3PX 0.00013 -0.00091 -0.00383 -0.00274 0.00000 23 3PY 0.00005 -0.00057 0.00048 -0.00086 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 25 4XX 0.00000 0.00004 0.00027 0.00002 0.00000 26 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00056 -0.00001 0.00000 33 2PX 0.00000 -0.00031 -0.00115 -0.00052 0.00000 34 2PY 0.00000 -0.00014 -0.00023 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S 0.00006 -0.00113 -0.00514 0.00049 0.00000 37 3PX 0.00013 -0.00091 -0.00383 -0.00274 0.00000 38 3PY 0.00005 -0.00057 0.00048 -0.00086 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 40 4XX 0.00000 0.00004 0.00027 0.00002 0.00000 41 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00194 0.03430 0.02629 0.00000 0.07487 47 2S -0.00113 0.01730 0.01396 0.00000 0.04589 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00018 0.00050 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00018 0.00050 0.00016 0.00000 52 7 H 1S -0.00194 0.03430 0.02624 0.00000 0.07491 53 2S -0.00113 0.01729 0.01394 0.00000 0.04591 54 8 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 55 2S 0.00000 -0.00013 0.00409 0.00675 0.00000 56 2PX -0.00007 0.00440 0.00437 0.01853 0.00000 57 2PY -0.00015 0.01051 0.02030 0.02104 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 59 3S 0.00084 -0.01334 0.00598 0.00711 0.00000 60 3PX -0.00059 0.00604 0.00022 0.02074 0.00000 61 3PY -0.00263 0.02650 0.03014 0.02010 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 63 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 64 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 65 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 66 4XY -0.00011 0.00148 0.00019 0.00110 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 69 9 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 70 2S 0.00000 -0.00013 0.00409 0.00675 0.00000 71 2PX -0.00007 0.00440 0.00438 0.01853 0.00000 72 2PY -0.00015 0.01051 0.02030 0.02104 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 74 3S 0.00084 -0.01334 0.00598 0.00711 0.00000 75 3PX -0.00059 0.00604 0.00022 0.02074 0.00000 76 3PY -0.00263 0.02650 0.03014 0.02010 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 78 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 79 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 80 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 81 4XY -0.00011 0.00148 0.00019 0.00110 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 6 7 8 9 10 6 3S 0.23695 7 3PX 0.00000 0.05597 8 3PY 0.00000 0.00000 0.02862 9 3PZ 0.00000 0.00000 0.00000 0.06524 10 4XX -0.00091 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00824 0.00000 0.00000 0.00000 -0.00017 12 4ZZ 0.00475 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00009 0.00030 0.00001 0.00000 0.00000 17 2S -0.00092 -0.00346 -0.00022 0.00000 0.00004 18 2PX -0.00258 -0.00404 -0.00308 0.00000 0.00034 19 2PY -0.00107 -0.00128 -0.00001 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 21 3S -0.00080 -0.00854 0.00092 0.00000 -0.00006 22 3PX -0.00077 -0.00349 -0.00256 0.00000 0.00066 23 3PY -0.00144 0.00009 -0.00090 0.00000 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 25 4XX 0.00000 0.00057 -0.00015 0.00000 0.00002 26 4YY -0.00006 -0.00021 0.00003 0.00000 0.00000 27 4ZZ 0.00006 0.00009 0.00004 0.00000 0.00000 28 4XY 0.00014 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00009 0.00030 0.00001 0.00000 0.00000 32 2S -0.00092 -0.00346 -0.00022 0.00000 0.00004 33 2PX -0.00258 -0.00404 -0.00308 0.00000 0.00034 34 2PY -0.00107 -0.00128 -0.00001 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 36 3S -0.00080 -0.00854 0.00092 0.00000 -0.00006 37 3PX -0.00077 -0.00349 -0.00256 0.00000 0.00066 38 3PY -0.00144 0.00009 -0.00090 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 40 4XX 0.00000 0.00057 -0.00015 0.00000 0.00002 41 4YY -0.00006 -0.00021 0.00003 0.00000 0.00000 42 4ZZ 0.00006 0.00009 0.00004 0.00000 0.00000 43 4XY 0.00014 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.04250 0.01512 0.00000 0.02898 -0.00036 47 2S 0.02557 0.01201 0.00000 0.01910 -0.00037 48 5 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 49 2S 0.00134 0.00238 0.00120 0.00000 0.00000 50 6 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 51 2S 0.00134 0.00238 0.00120 0.00000 0.00000 52 7 H 1S 0.04251 0.01509 0.00000 0.02900 -0.00036 53 2S 0.02557 0.01199 0.00000 0.01911 -0.00037 54 8 O 1S 0.00102 0.00017 -0.00014 0.00000 0.00000 55 2S -0.01579 -0.00211 0.00059 0.00000 -0.00006 56 2PX 0.00278 -0.00089 0.00950 0.00000 -0.00037 57 2PY 0.00956 0.00870 0.00122 0.00000 0.00131 58 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 59 3S -0.05860 -0.00592 -0.00277 0.00000 -0.00114 60 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 61 3PY 0.02157 0.01426 0.00005 0.00000 0.00271 62 3PZ 0.00000 0.00000 0.00000 0.02203 0.00000 63 4XX 0.00034 -0.00068 -0.00009 0.00000 0.00000 64 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 65 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 66 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 67 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 69 9 O 1S 0.00102 0.00017 -0.00014 0.00000 0.00000 70 2S -0.01579 -0.00211 0.00059 0.00000 -0.00006 71 2PX 0.00278 -0.00089 0.00950 0.00000 -0.00037 72 2PY 0.00956 0.00870 0.00122 0.00000 0.00131 73 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 74 3S -0.05860 -0.00592 -0.00277 0.00000 -0.00114 75 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 76 3PY 0.02157 0.01426 0.00005 0.00000 0.00271 77 3PZ 0.00000 0.00000 0.00000 0.02203 0.00000 78 4XX 0.00034 -0.00068 -0.00009 0.00000 0.00000 79 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 80 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 81 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 82 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 11 12 13 14 15 11 4YY 0.00324 12 4ZZ -0.00059 0.00192 13 4XY 0.00000 0.00000 0.00330 14 4XZ 0.00000 0.00000 0.00000 0.00307 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00000 0.00001 0.00000 0.00000 18 2PX -0.00008 0.00001 0.00004 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00020 0.00018 0.00002 0.00000 0.00000 22 3PX -0.00070 0.00028 -0.00020 0.00000 0.00000 23 3PY 0.00005 -0.00005 -0.00007 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00007 25 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00008 0.00001 0.00004 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00020 0.00018 0.00002 0.00000 0.00000 37 3PX -0.00070 0.00028 -0.00020 0.00000 0.00000 38 3PY 0.00005 -0.00005 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00007 40 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00139 0.00353 0.00000 0.00457 0.00000 47 2S -0.00258 0.00275 0.00000 0.00127 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 52 7 H 1S -0.00139 0.00353 0.00000 0.00456 0.00000 53 2S -0.00258 0.00275 0.00000 0.00127 0.00000 54 8 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 55 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 56 2PX 0.00256 -0.00019 0.00089 0.00000 0.00000 57 2PY -0.00032 -0.00023 0.00408 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 59 3S 0.00554 -0.00142 0.00145 0.00000 0.00000 60 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 61 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00233 0.00245 63 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 64 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 65 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 66 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 68 4YZ 0.00000 0.00000 0.00000 0.00009 0.00012 69 9 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 70 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 71 2PX 0.00256 -0.00019 0.00089 0.00000 0.00000 72 2PY -0.00032 -0.00023 0.00408 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 74 3S 0.00554 -0.00142 0.00145 0.00000 0.00000 75 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 76 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00233 0.00245 78 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 79 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 80 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 81 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 83 4YZ 0.00000 0.00000 0.00000 0.00009 0.00012 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.01448 0.33616 18 2PX 0.00000 0.00000 0.33761 19 2PY 0.00000 0.00000 0.00000 0.42982 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 21 3S -0.02666 0.20276 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04789 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05530 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15175 25 4XX -0.00137 -0.00140 0.00000 0.00000 0.00000 26 4YY -0.00158 0.00217 0.00000 0.00000 0.00000 27 4ZZ -0.00085 -0.01278 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00087 0.00000 -0.00374 0.00000 32 2S -0.00087 0.01696 0.00000 0.05025 0.00000 33 2PX 0.00000 0.00000 0.00537 0.00000 0.00000 34 2PY -0.00374 0.05025 0.00000 0.10186 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03867 36 3S -0.00048 0.01111 0.00000 0.03740 0.00000 37 3PX 0.00000 0.00000 0.00814 0.00000 0.00000 38 3PY -0.00097 0.01337 0.00000 0.01205 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05311 40 4XX 0.00001 -0.00098 0.00000 -0.00223 0.00000 41 4YY -0.00027 0.00315 0.00000 0.00255 0.00000 42 4ZZ 0.00000 -0.00041 0.00000 -0.00096 0.00000 43 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00357 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00015 0.00044 0.00001 0.00020 48 5 H 1S -0.00250 0.03963 0.04708 0.05356 0.00000 49 2S -0.00182 0.02165 0.02556 0.03022 0.00000 50 6 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 51 2S 0.00020 -0.00338 -0.00075 -0.00694 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00015 0.00044 0.00001 0.00020 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 57 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 59 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 60 3PX 0.00003 -0.00070 0.00031 -0.00297 0.00000 61 3PY 0.00012 -0.00350 -0.00196 -0.00282 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 63 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 64 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 70 2S -0.00002 0.00057 0.01286 0.00168 0.00000 71 2PX -0.00031 0.01593 0.05092 0.01025 0.00000 72 2PY -0.00005 0.00269 0.01003 -0.00065 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 74 3S 0.00014 -0.00588 0.01741 -0.00356 0.00000 75 3PX -0.00345 0.03149 0.04374 0.01243 0.00000 76 3PY -0.00087 0.00794 0.01569 -0.00399 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 78 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 79 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 80 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 81 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 21 22 23 24 25 21 3S 0.22818 22 3PX 0.00000 0.03428 23 3PY 0.00000 0.00000 0.03055 24 3PZ 0.00000 0.00000 0.00000 0.18192 25 4XX -0.00285 0.00000 0.00000 0.00000 0.00258 26 4YY 0.00270 0.00000 0.00000 0.00000 -0.00038 27 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00048 0.00000 -0.00097 0.00000 0.00001 32 2S 0.01111 0.00000 0.01337 0.00000 -0.00098 33 2PX 0.00000 0.00814 0.00000 0.00000 0.00000 34 2PY 0.03740 0.00000 0.01205 0.00000 -0.00223 35 2PZ 0.00000 0.00000 0.00000 0.05311 0.00000 36 3S -0.01224 0.00000 0.00487 0.00000 -0.00218 37 3PX 0.00000 0.00359 0.00000 0.00000 0.00000 38 3PY 0.00487 0.00000 0.00050 0.00000 -0.00160 39 3PZ 0.00000 0.00000 0.00000 0.08426 0.00000 40 4XX -0.00218 0.00000 -0.00160 0.00000 0.00004 41 4YY 0.00251 0.00000 0.00074 0.00000 0.00001 42 4ZZ -0.00050 0.00000 -0.00048 0.00000 0.00001 43 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00221 0.00000 46 4 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S 0.05038 0.02100 0.01572 0.00000 0.00006 49 2S 0.03783 0.01494 0.01378 0.00000 0.00013 50 6 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 51 2S -0.01229 -0.00075 -0.00826 0.00000 0.00044 52 7 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 53 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 54 8 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 55 2S 0.00197 0.00021 0.00201 0.00000 0.00000 56 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 57 2PY -0.00407 0.00241 -0.00307 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 59 3S 0.01165 -0.00331 0.00947 0.00000 -0.00011 60 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 61 3PY -0.01604 0.00656 -0.00737 0.00000 -0.00016 62 3PZ 0.00000 0.00000 0.00000 -0.01832 0.00000 63 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 64 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 65 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 66 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 69 9 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 70 2S -0.01794 -0.00761 0.00435 0.00000 0.00277 71 2PX 0.00811 0.00753 0.00311 0.00000 0.00395 72 2PY 0.00237 -0.00104 0.00401 0.00000 0.00252 73 2PZ 0.00000 0.00000 0.00000 0.00216 0.00000 74 3S -0.05054 -0.01441 0.00534 0.00000 0.00332 75 3PX 0.01527 0.00520 0.00407 0.00000 0.00398 76 3PY 0.00687 -0.00162 0.01064 0.00000 0.00325 77 3PZ 0.00000 0.00000 0.00000 -0.00510 0.00000 78 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 79 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 80 4ZZ -0.00029 0.00028 0.00008 0.00000 -0.00006 81 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 82 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00004 0.00117 28 4XY 0.00000 0.00000 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 31 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 32 2S 0.00315 -0.00041 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00170 0.00000 0.00000 34 2PY 0.00255 -0.00096 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00357 36 3S 0.00251 -0.00050 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 38 3PY 0.00074 -0.00048 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00221 40 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00111 -0.00077 0.00499 0.00000 0.00000 49 2S 0.00091 -0.00059 0.00092 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 51 2S -0.00034 0.00005 0.00016 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 57 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00015 0.00002 0.00004 0.00000 0.00000 60 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 61 3PY 0.00044 0.00001 0.00028 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00022 -0.00010 0.00165 0.00000 0.00000 71 2PX -0.00066 -0.00042 0.00275 0.00000 0.00000 72 2PY 0.00013 -0.00006 0.00022 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00259 0.00058 74 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 75 3PX -0.00197 -0.00195 0.00095 0.00000 0.00000 76 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 78 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05138 32 2S -0.01448 0.33616 33 2PX 0.00000 0.00000 0.33761 34 2PY 0.00000 0.00000 0.00000 0.42982 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 36 3S -0.02666 0.20276 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04789 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05530 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15175 40 4XX -0.00137 -0.00140 0.00000 0.00000 0.00000 41 4YY -0.00158 0.00217 0.00000 0.00000 0.00000 42 4ZZ -0.00085 -0.01278 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00015 0.00044 0.00001 0.00020 48 5 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 49 2S 0.00020 -0.00338 -0.00075 -0.00694 0.00000 50 6 H 1S -0.00250 0.03963 0.04708 0.05356 0.00000 51 2S -0.00182 0.02165 0.02556 0.03022 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00015 0.00044 0.00001 0.00020 54 8 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 55 2S -0.00002 0.00057 0.01286 0.00168 0.00000 56 2PX -0.00031 0.01593 0.05092 0.01025 0.00000 57 2PY -0.00005 0.00269 0.01003 -0.00065 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 59 3S 0.00014 -0.00588 0.01741 -0.00355 0.00000 60 3PX -0.00345 0.03149 0.04374 0.01243 0.00000 61 3PY -0.00087 0.00794 0.01569 -0.00399 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 63 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 64 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 65 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 66 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 72 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 74 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 75 3PX 0.00003 -0.00070 0.00031 -0.00297 0.00000 76 3PY 0.00012 -0.00350 -0.00196 -0.00282 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 78 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 79 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22818 37 3PX 0.00000 0.03428 38 3PY 0.00000 0.00000 0.03055 39 3PZ 0.00000 0.00000 0.00000 0.18192 40 4XX -0.00285 0.00000 0.00000 0.00000 0.00258 41 4YY 0.00270 0.00000 0.00000 0.00000 -0.00038 42 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 49 2S -0.01229 -0.00075 -0.00826 0.00000 0.00044 50 6 H 1S 0.05038 0.02100 0.01572 0.00000 0.00006 51 2S 0.03783 0.01494 0.01378 0.00000 0.00013 52 7 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 53 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 54 8 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 55 2S -0.01794 -0.00761 0.00435 0.00000 0.00277 56 2PX 0.00811 0.00753 0.00311 0.00000 0.00395 57 2PY 0.00237 -0.00104 0.00401 0.00000 0.00252 58 2PZ 0.00000 0.00000 0.00000 0.00216 0.00000 59 3S -0.05054 -0.01441 0.00534 0.00000 0.00332 60 3PX 0.01527 0.00520 0.00407 0.00000 0.00398 61 3PY 0.00687 -0.00162 0.01064 0.00000 0.00325 62 3PZ 0.00000 0.00000 0.00000 -0.00510 0.00000 63 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 64 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 65 4ZZ -0.00029 0.00028 0.00008 0.00000 -0.00006 66 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 67 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 69 9 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 70 2S 0.00197 0.00021 0.00201 0.00000 0.00000 71 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 72 2PY -0.00407 0.00241 -0.00307 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 74 3S 0.01165 -0.00331 0.00947 0.00000 -0.00011 75 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 76 3PY -0.01604 0.00656 -0.00737 0.00000 -0.00016 77 3PZ 0.00000 0.00000 0.00000 -0.01832 0.00000 78 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 79 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 80 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 81 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ 0.00004 0.00117 43 4XY 0.00000 0.00000 0.00268 44 4XZ 0.00000 0.00000 0.00000 0.00120 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 49 2S -0.00034 0.00005 0.00016 0.00000 0.00000 50 6 H 1S 0.00111 -0.00077 0.00499 0.00000 0.00000 51 2S 0.00091 -0.00059 0.00092 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00022 -0.00010 0.00165 0.00000 0.00000 56 2PX -0.00066 -0.00042 0.00275 0.00000 0.00000 57 2PY 0.00013 -0.00006 0.00022 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00259 0.00058 59 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 60 3PX -0.00198 -0.00195 0.00095 0.00000 0.00000 61 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 63 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 68 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00015 0.00002 0.00004 0.00000 0.00000 75 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 76 3PY 0.00044 0.00001 0.00028 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22297 47 2S 0.11370 0.16758 48 5 H 1S 0.00000 -0.00001 0.21473 49 2S 0.00000 -0.00017 0.09811 0.11769 50 6 H 1S 0.00000 -0.00001 0.00000 0.00002 0.21473 51 2S 0.00000 -0.00017 0.00002 0.00055 0.09811 52 7 H 1S -0.00057 -0.01040 0.00000 0.00000 0.00000 53 2S -0.01040 -0.03972 -0.00001 -0.00017 -0.00001 54 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00065 0.00000 0.00003 -0.00007 56 2PX -0.00008 -0.00150 0.00000 0.00010 -0.00017 57 2PY -0.00004 -0.00117 0.00000 0.00015 -0.00001 58 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 59 3S -0.00169 -0.00275 0.00000 0.00003 -0.00306 60 3PX -0.00161 -0.00430 0.00002 0.00083 -0.00244 61 3PY -0.00062 -0.00368 0.00003 0.00140 -0.00018 62 3PZ -0.00326 -0.01650 0.00000 0.00000 0.00000 63 4XX 0.00004 0.00030 0.00000 0.00000 0.00015 64 4YY 0.00000 -0.00026 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 4XY 0.00002 -0.00002 0.00000 0.00000 0.00002 67 4XZ 0.00005 0.00016 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00004 0.00000 0.00019 0.00000 70 2S -0.00005 -0.00065 -0.00007 -0.00280 0.00000 71 2PX -0.00008 -0.00150 -0.00017 -0.00393 0.00000 72 2PY -0.00004 -0.00117 -0.00001 -0.00017 0.00000 73 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 74 3S -0.00169 -0.00275 -0.00306 -0.01497 0.00000 75 3PX -0.00161 -0.00430 -0.00244 -0.01024 0.00002 76 3PY -0.00062 -0.00368 -0.00018 -0.00040 0.00003 77 3PZ -0.00326 -0.01650 0.00000 0.00000 0.00000 78 4XX 0.00004 0.00030 0.00015 0.00044 0.00000 79 4YY 0.00000 -0.00026 0.00000 0.00013 0.00000 80 4ZZ 0.00000 0.00005 0.00000 0.00013 0.00000 81 4XY 0.00002 -0.00002 0.00002 0.00009 0.00000 82 4XZ 0.00005 0.00016 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11769 52 7 H 1S 0.00000 0.22297 53 2S -0.00017 0.11372 0.16764 54 8 O 1S 0.00019 0.00000 0.00004 2.07588 55 2S -0.00280 -0.00005 -0.00065 -0.04183 0.50760 56 2PX -0.00393 -0.00008 -0.00150 0.00000 0.00000 57 2PY -0.00017 -0.00004 -0.00117 0.00000 0.00000 58 2PZ 0.00000 -0.00013 -0.00385 0.00000 0.00000 59 3S -0.01497 -0.00168 -0.00274 -0.04088 0.45183 60 3PX -0.01024 -0.00161 -0.00430 0.00000 0.00000 61 3PY -0.00040 -0.00062 -0.00368 0.00000 0.00000 62 3PZ 0.00000 -0.00326 -0.01652 0.00000 0.00000 63 4XX 0.00044 0.00004 0.00030 -0.00060 0.00180 64 4YY 0.00013 0.00000 -0.00026 -0.00043 -0.00413 65 4ZZ 0.00013 0.00000 0.00005 -0.00037 -0.00609 66 4XY 0.00009 0.00002 -0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00005 0.00016 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00006 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00065 0.00000 0.00000 71 2PX 0.00010 -0.00008 -0.00150 0.00000 0.00000 72 2PY 0.00015 -0.00004 -0.00117 0.00000 0.00000 73 2PZ 0.00000 -0.00013 -0.00385 0.00000 0.00000 74 3S 0.00003 -0.00168 -0.00274 -0.00001 0.00033 75 3PX 0.00083 -0.00161 -0.00430 0.00000 0.00000 76 3PY 0.00140 -0.00062 -0.00368 0.00002 -0.00053 77 3PZ 0.00000 -0.00326 -0.01652 0.00000 0.00000 78 4XX 0.00000 0.00004 0.00030 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00026 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00005 0.00016 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00006 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53295 57 2PY 0.00000 0.65688 58 2PZ 0.00000 0.00000 0.82966 59 3S 0.00000 0.00000 0.00000 0.73387 60 3PX 0.13976 0.00000 0.00000 0.00000 0.14807 61 3PY 0.00000 0.21238 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29964 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00147 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01136 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00795 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 0.00000 0.00000 0.00033 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2PY 0.00000 -0.00007 0.00000 -0.00098 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00098 0.00000 0.00579 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00025 76 3PY 0.00000 -0.00579 0.00000 -0.00483 0.00000 77 3PZ 0.00000 0.00000 0.00036 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00026 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27426 62 3PZ 0.00000 0.43486 63 4XX 0.00000 0.00000 0.00093 64 4YY 0.00000 0.00000 -0.00010 0.00287 65 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00053 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00579 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00036 0.00000 0.00000 0.00000 74 3S -0.00483 0.00000 -0.00001 -0.00026 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02486 0.00000 -0.00015 0.00002 0.00003 77 3PZ 0.00000 0.00344 0.00000 0.00000 0.00000 78 4XX -0.00015 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00160 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 0.00000 0.00136 69 9 O 1S 0.00000 0.00000 0.00000 2.07588 70 2S 0.00000 0.00000 0.00000 -0.04183 0.50760 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04088 0.45183 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00180 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00413 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00609 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53295 72 2PY 0.00000 0.65689 73 2PZ 0.00000 0.00000 0.82966 74 3S 0.00000 0.00000 0.00000 0.73387 75 3PX 0.13976 0.00000 0.00000 0.00000 0.14807 76 3PY 0.00000 0.21238 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29964 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00147 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01136 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00795 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27426 77 3PZ 0.00000 0.43486 78 4XX 0.00000 0.00000 0.00093 79 4YY 0.00000 0.00000 -0.00010 0.00287 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71442 3 2PX 0.65006 4 2PY 0.51506 5 2PZ 0.79109 6 3S 0.47664 7 3PX 0.17818 8 3PY 0.10638 9 3PZ 0.30075 10 4XX 0.00114 11 4YY 0.00069 12 4ZZ 0.01120 13 4XY 0.02359 14 4XZ 0.02150 15 4YZ 0.00916 16 2 C 1S 1.99165 17 2S 0.70983 18 2PX 0.61212 19 2PY 0.76886 20 2PZ 0.64382 21 3S 0.45733 22 3PX 0.11475 23 3PY 0.15777 24 3PZ 0.44776 25 4XX 0.01076 26 4YY 0.01117 27 4ZZ -0.02645 28 4XY 0.01997 29 4XZ 0.00854 30 4YZ 0.00867 31 3 C 1S 1.99165 32 2S 0.70983 33 2PX 0.61212 34 2PY 0.76886 35 2PZ 0.64382 36 3S 0.45733 37 3PX 0.11475 38 3PY 0.15777 39 3PZ 0.44776 40 4XX 0.01076 41 4YY 0.01117 42 4ZZ -0.02645 43 4XY 0.01997 44 4XZ 0.00854 45 4YZ 0.00867 46 4 H 1S 0.53837 47 2S 0.30531 48 5 H 1S 0.53009 49 2S 0.30448 50 6 H 1S 0.53009 51 2S 0.30448 52 7 H 1S 0.53837 53 2S 0.30533 54 8 O 1S 1.99242 55 2S 0.90338 56 2PX 0.80767 57 2PY 0.95091 58 2PZ 1.13706 59 3S 1.00783 60 3PX 0.40739 61 3PY 0.56889 62 3PZ 0.70010 63 4XX 0.01066 64 4YY -0.00019 65 4ZZ -0.01525 66 4XY 0.01066 67 4XZ 0.00434 68 4YZ 0.00338 69 9 O 1S 1.99242 70 2S 0.90338 71 2PX 0.80767 72 2PY 0.95091 73 2PZ 1.13706 74 3S 1.00783 75 3PX 0.40739 76 3PY 0.56889 77 3PZ 0.70010 78 4XX 0.01066 79 4YY -0.00019 80 4ZZ -0.01525 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663481 -0.055721 -0.055721 0.360222 0.006290 0.006290 2 C -0.055721 4.821846 0.621723 0.005025 0.373791 -0.039730 3 C -0.055721 0.621723 4.821847 0.005025 -0.039730 0.373791 4 H 0.360222 0.005025 0.005025 0.617951 -0.000176 -0.000176 5 H 0.006290 0.373791 -0.039730 -0.000176 0.528646 0.000581 6 H 0.006290 -0.039730 0.373791 -0.000176 0.000581 0.528646 7 H 0.360193 0.005028 0.005028 -0.061084 -0.000176 -0.000176 8 O 0.253401 -0.041520 0.246121 -0.041554 0.002622 -0.037283 9 O 0.253401 0.246121 -0.041520 -0.041554 -0.037283 0.002622 7 8 9 1 C 0.360193 0.253401 0.253401 2 C 0.005028 -0.041520 0.246121 3 C 0.005028 0.246121 -0.041520 4 H -0.061084 -0.041554 -0.041554 5 H -0.000176 0.002622 -0.037283 6 H -0.000176 -0.037283 0.002622 7 H 0.618044 -0.041578 -0.041578 8 O -0.041578 8.188027 -0.038971 9 O -0.041578 -0.038971 8.188027 Mulliken charges: 1 1 C 0.208165 2 C 0.063436 3 C 0.063436 4 H 0.156323 5 H 0.165435 6 H 0.165435 7 H 0.156299 8 O -0.489265 9 O -0.489265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520787 2 C 0.228872 3 C 0.228871 8 O -0.489265 9 O -0.489265 APT charges: 1 1 C -0.432242 2 C -0.381363 3 C -0.381363 4 H 0.423198 5 H 0.556105 6 H 0.556105 7 H 0.423105 8 O -0.381773 9 O -0.381772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414061 2 C 0.174742 3 C 0.174742 8 O -0.381773 9 O -0.381772 Electronic spatial extent (au): = 302.7828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4506 Y= 0.0000 Z= 0.0006 Tot= 0.4506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1012 YY= -30.8873 ZZ= -29.3185 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6678 YY= -3.1183 ZZ= -1.5495 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4803 YYY= 0.0001 ZZZ= -0.0008 XYY= -6.8296 XXY= -0.0001 XXZ= -0.0005 XZZ= 3.9299 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4219 YYYY= -158.6827 ZZZZ= -33.6656 XXXY= 0.0001 XXXZ= -0.0043 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -47.7057 XXZZ= -36.5004 YYZZ= -32.9652 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.753568462781D+02 E-N=-9.757167542768D+02 KE= 2.646220635911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173578 29.027895 2 O -19.173575 29.027819 3 O -10.295641 15.889679 4 O -10.236977 15.875324 5 O -10.236174 15.888019 6 O -1.090752 2.291480 7 O -1.001358 2.777737 8 O -0.765141 1.739680 9 O -0.646047 1.928559 10 O -0.612173 1.724474 11 O -0.533881 1.301854 12 O -0.501574 1.205863 13 O -0.446894 1.660730 14 O -0.436360 1.806476 15 O -0.389058 2.026044 16 O -0.355602 1.397760 17 O -0.349289 2.521912 18 O -0.340729 2.228574 19 O -0.192017 1.991152 20 V 0.037615 1.664126 21 V 0.103045 1.947631 22 V 0.114162 1.029670 23 V 0.121074 1.631625 24 V 0.146631 1.768662 25 V 0.157917 1.347856 26 V 0.166576 1.065605 27 V 0.179438 2.421846 28 V 0.324492 1.872105 29 V 0.383004 2.390654 30 V 0.480192 1.824653 31 V 0.515480 2.420975 32 V 0.522978 1.950940 33 V 0.536075 2.561990 34 V 0.583734 1.889940 35 V 0.596366 2.521377 36 V 0.622755 2.149648 37 V 0.682939 2.093759 38 V 0.734378 2.126006 39 V 0.813693 2.616272 40 V 0.820073 2.622548 41 V 0.836136 2.754637 42 V 0.874093 2.484699 43 V 0.897505 2.613372 44 V 0.969549 3.534690 45 V 0.989893 2.259117 46 V 1.026875 2.789937 47 V 1.051126 2.594153 48 V 1.069298 3.151566 49 V 1.145123 2.830843 50 V 1.202017 2.595385 51 V 1.361387 3.180901 52 V 1.392928 2.542597 53 V 1.411316 2.499975 54 V 1.450898 2.692079 55 V 1.533214 2.854507 56 V 1.578658 2.692692 57 V 1.673482 2.900925 58 V 1.714354 2.723484 59 V 1.868973 3.334771 60 V 1.906140 3.536069 61 V 1.909509 3.936244 62 V 1.939347 3.437296 63 V 1.994092 3.355301 64 V 2.036653 3.787986 65 V 2.178085 3.729368 66 V 2.178140 3.845153 67 V 2.187437 3.416539 68 V 2.214795 3.409994 69 V 2.345366 3.592624 70 V 2.384205 3.668606 71 V 2.521768 3.762617 72 V 2.528843 4.279290 73 V 2.677340 4.351632 74 V 2.706319 4.251008 75 V 2.731891 4.860082 76 V 2.824671 4.584285 77 V 2.875589 4.580283 78 V 3.087034 4.786470 79 V 3.916221 10.587891 80 V 3.976123 10.872278 81 V 4.134892 10.245373 82 V 4.296573 10.180017 83 V 4.349700 9.998866 Total kinetic energy from orbitals= 2.646220635911D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.188 0.000 72.142 -0.001 0.000 30.198 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034611396 0.000000159 -0.000017770 2 6 0.019814811 0.017649260 -0.000000124 3 6 0.019814980 -0.017649612 -0.000000281 4 1 0.005501349 -0.000000144 0.005668374 5 1 -0.009945875 -0.000447908 0.000000318 6 1 -0.009945937 0.000448296 0.000000261 7 1 0.005505087 -0.000000163 -0.005658240 8 8 0.001932997 -0.012516275 0.000003796 9 8 0.001933984 0.012516386 0.000003665 ------------------------------------------------------------------- Cartesian Forces: Max 0.034611396 RMS 0.010971291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020410590 RMS 0.006507234 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00112 0.01046 0.02232 0.03155 0.07887 Eigenvalues --- 0.08197 0.10254 0.10649 0.10943 0.11449 Eigenvalues --- 0.19549 0.23868 0.24343 0.27718 0.32664 Eigenvalues --- 0.34070 0.35964 0.39158 0.40908 0.41146 Eigenvalues --- 0.53937 RFO step: Lambda=-7.01395851D-03 EMin=-1.11648422D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08478048 RMS(Int)= 0.03048888 Iteration 2 RMS(Cart)= 0.02823815 RMS(Int)= 0.00417926 Iteration 3 RMS(Cart)= 0.00082572 RMS(Int)= 0.00409868 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00409868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 -0.00192 0.00000 -0.00603 -0.00603 2.06800 R2 2.07403 -0.00192 0.00000 0.01080 0.01080 2.08483 R3 2.75591 -0.01453 0.00000 -0.05456 -0.05592 2.69999 R4 2.75592 -0.01453 0.00000 -0.05457 -0.05592 2.69999 R5 2.54261 -0.02041 0.00000 -0.03352 -0.03183 2.51078 R6 2.01898 0.00715 0.00000 0.01755 0.01755 2.03653 R7 2.65159 -0.01037 0.00000 -0.03078 -0.03019 2.62140 R8 2.01898 0.00715 0.00000 0.01755 0.01755 2.03653 R9 2.65159 -0.01037 0.00000 -0.03078 -0.03019 2.62140 A1 2.03339 -0.00759 0.00000 -0.10392 -0.10399 1.92940 A2 1.89212 0.00105 0.00000 0.02032 0.02204 1.91416 A3 1.89212 0.00104 0.00000 0.02032 0.02204 1.91416 A4 1.89214 0.00104 0.00000 0.02299 0.02569 1.91783 A5 1.89214 0.00104 0.00000 0.02299 0.02569 1.91783 A6 1.85399 0.00449 0.00000 0.02838 0.01553 1.86952 A7 2.38579 -0.00819 0.00000 -0.06805 -0.06567 2.32012 A8 1.93033 0.00240 0.00000 0.00299 -0.00231 1.92802 A9 1.96707 0.00580 0.00000 0.06506 0.06725 2.03431 A10 2.38579 -0.00819 0.00000 -0.06805 -0.06567 2.32012 A11 1.93033 0.00240 0.00000 0.00299 -0.00231 1.92802 A12 1.96707 0.00580 0.00000 0.06506 0.06725 2.03431 A13 1.85507 -0.00464 0.00000 -0.01725 -0.02917 1.82589 A14 1.85507 -0.00464 0.00000 -0.01725 -0.02917 1.82589 D1 2.03072 0.00404 0.00000 0.32484 0.32381 2.35454 D2 -2.02998 -0.00404 0.00000 0.22404 0.22562 -1.80436 D3 0.00039 0.00000 0.00000 0.27665 0.27791 0.27830 D4 -2.03072 -0.00404 0.00000 -0.32484 -0.32381 -2.35454 D5 2.02998 0.00404 0.00000 -0.22404 -0.22562 1.80436 D6 -0.00039 0.00000 0.00000 -0.27665 -0.27791 -0.27830 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14156 0.00000 0.00000 0.04665 0.04373 -3.09783 D9 3.14156 0.00000 0.00000 -0.04665 -0.04373 3.09783 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 0.00000 0.17739 0.17483 0.17508 D12 -3.14137 0.00000 0.00000 0.14271 0.13904 -3.00233 D13 -0.00025 0.00000 0.00000 -0.17739 -0.17483 -0.17508 D14 3.14137 0.00000 0.00000 -0.14270 -0.13904 3.00233 Item Value Threshold Converged? Maximum Force 0.020411 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.298928 0.001800 NO RMS Displacement 0.109405 0.001200 NO Predicted change in Energy=-4.001195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311746 -0.417956 -0.029751 2 6 0 -2.438348 -1.082268 0.017120 3 6 0 -2.438341 0.246380 0.017121 4 1 0 0.437999 -0.417960 -0.826905 5 1 0 -3.224064 -1.816320 0.089397 6 1 0 -3.224047 0.980441 0.089399 7 1 0 0.175496 -0.417960 0.960066 8 8 0 -1.150635 0.731436 -0.158430 9 8 0 -1.150648 -1.567339 -0.158431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228440 0.000000 3 C 2.228440 1.328648 0.000000 4 H 1.094336 3.070351 3.070351 0.000000 5 H 3.232833 1.077685 2.208465 4.025633 0.000000 6 H 3.232833 2.208465 1.077685 4.025633 2.796762 7 H 1.103242 2.857033 2.857033 1.806148 3.777629 8 O 1.428774 2.231265 1.387185 2.071648 3.294175 9 O 1.428774 1.387185 2.231265 2.071649 2.102965 6 7 8 9 6 H 0.000000 7 H 3.777629 0.000000 8 O 2.102965 2.081050 0.000000 9 O 3.294175 2.081049 2.298775 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142888 0.000000 0.082286 2 6 0 -0.983542 -0.664324 0.028337 3 6 0 -0.983542 0.664324 0.028337 4 1 0 1.929564 0.000001 -0.678445 5 1 0 -1.771795 -1.398381 0.063301 6 1 0 -1.771796 1.398380 0.063302 7 1 0 1.582681 0.000000 1.094079 8 8 0 0.311032 1.149387 -0.086000 9 8 0 0.311033 -1.149387 -0.086000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9287189 8.5940662 4.5372007 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6929018374 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.009196 -0.000002 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110425391 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001581036 0.000000045 -0.001857009 2 6 -0.000305069 -0.000855255 0.000165597 3 6 -0.000305059 0.000855213 0.000165559 4 1 -0.000022340 -0.000000011 0.000074186 5 1 -0.000723809 0.000090306 0.000098723 6 1 -0.000723815 -0.000090277 0.000098699 7 1 -0.000805979 0.000000020 0.000544802 8 8 0.002233586 0.001376917 0.000354759 9 8 0.002233521 -0.001376957 0.000354684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233586 RMS 0.000937077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058123 RMS 0.000679581 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-03 DEPred=-4.00D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3473D+00 Trust test= 9.48D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00133 0.01044 0.02227 0.03149 0.08125 Eigenvalues --- 0.08174 0.09592 0.10735 0.10938 0.11442 Eigenvalues --- 0.19500 0.23764 0.24414 0.26982 0.32664 Eigenvalues --- 0.34023 0.35408 0.38433 0.40903 0.41094 Eigenvalues --- 0.54307 RFO step: Lambda=-1.33478986D-03 EMin=-1.33019136D-03 I= 1 Eig= -1.33D-03 Dot1= 4.57D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.57D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.04D-06. Quartic linear search produced a step of 0.01970. Iteration 1 RMS(Cart)= 0.07783467 RMS(Int)= 0.01209372 Iteration 2 RMS(Cart)= 0.01208642 RMS(Int)= 0.00295191 Iteration 3 RMS(Cart)= 0.00008786 RMS(Int)= 0.00295057 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00295057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06800 -0.00007 -0.00012 -0.00680 -0.00691 2.06108 R2 2.08483 0.00013 0.00021 0.00654 0.00675 2.09158 R3 2.69999 -0.00019 -0.00110 0.00145 -0.00091 2.69908 R4 2.69999 -0.00019 -0.00110 0.00145 -0.00091 2.69908 R5 2.51078 0.00143 -0.00063 0.00601 0.00697 2.51775 R6 2.03653 0.00047 0.00035 -0.00151 -0.00116 2.03537 R7 2.62140 0.00122 -0.00059 0.00334 0.00328 2.62468 R8 2.03653 0.00047 0.00035 -0.00151 -0.00116 2.03537 R9 2.62140 0.00122 -0.00059 0.00334 0.00328 2.62468 A1 1.92940 0.00049 -0.00205 0.00702 0.00480 1.93420 A2 1.91416 -0.00029 0.00043 0.00143 0.00443 1.91859 A3 1.91416 -0.00029 0.00043 0.00143 0.00443 1.91859 A4 1.91783 -0.00097 0.00051 0.00583 0.00802 1.92585 A5 1.91783 -0.00097 0.00051 0.00583 0.00802 1.92585 A6 1.86952 0.00206 0.00031 -0.02241 -0.03094 1.83858 A7 2.32012 -0.00064 -0.00129 0.00914 0.00952 2.32963 A8 1.92802 0.00014 -0.00005 -0.00854 -0.01235 1.91567 A9 2.03431 0.00050 0.00132 -0.00179 0.00115 2.03546 A10 2.32012 -0.00064 -0.00129 0.00914 0.00952 2.32963 A11 1.92802 0.00014 -0.00005 -0.00854 -0.01235 1.91567 A12 2.03431 0.00050 0.00132 -0.00179 0.00115 2.03546 A13 1.82589 -0.00111 -0.00057 -0.01857 -0.02822 1.79768 A14 1.82589 -0.00111 -0.00057 -0.01857 -0.02822 1.79768 D1 2.35454 0.00048 0.00638 0.21242 0.21718 2.57172 D2 -1.80436 0.00028 0.00444 0.22582 0.23134 -1.57302 D3 0.27830 -0.00021 0.00547 0.22289 0.22721 0.50551 D4 -2.35454 -0.00048 -0.00638 -0.21242 -0.21718 -2.57172 D5 1.80436 -0.00028 -0.00444 -0.22582 -0.23134 1.57302 D6 -0.27830 0.00021 -0.00547 -0.22289 -0.22721 -0.50551 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09783 -0.00021 0.00086 0.03544 0.03582 -3.06201 D9 3.09783 0.00021 -0.00086 -0.03544 -0.03582 3.06201 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.17508 -0.00037 0.00344 0.14011 0.14224 0.31731 D12 -3.00233 -0.00022 0.00274 0.11145 0.11347 -2.88886 D13 -0.17508 0.00037 -0.00344 -0.14011 -0.14224 -0.31731 D14 3.00233 0.00022 -0.00274 -0.11145 -0.11347 2.88886 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.260507 0.001800 NO RMS Displacement 0.087805 0.001200 NO Predicted change in Energy=-3.045520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323874 -0.417956 -0.051487 2 6 0 -2.424113 -1.084113 0.031072 3 6 0 -2.424105 0.248225 0.031072 4 1 0 0.513032 -0.417961 -0.750889 5 1 0 -3.194703 -1.825218 0.161598 6 1 0 -3.194686 0.989339 0.161600 7 1 0 0.037642 -0.417959 0.994622 8 8 0 -1.156758 0.717785 -0.289000 9 8 0 -1.156771 -1.553688 -0.289001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204900 0.000000 3 C 2.204900 1.332338 0.000000 4 H 1.090677 3.111598 3.111598 0.000000 5 H 3.204285 1.077071 2.215857 4.069435 0.000000 6 H 3.204285 2.215857 1.077071 4.069435 2.814556 7 H 1.106814 2.726248 2.726247 1.809089 3.622480 8 O 1.428291 2.226089 1.388921 2.071583 3.289851 9 O 1.428291 1.388921 2.226089 2.071584 2.104741 6 7 8 9 6 H 0.000000 7 H 3.622479 0.000000 8 O 2.104741 2.089064 0.000000 9 O 3.289851 2.089064 2.271473 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124437 0.000000 0.152618 2 6 0 -0.974962 -0.666169 0.050999 3 6 0 -0.974961 0.666169 0.051000 4 1 0 2.019358 0.000000 -0.470834 5 1 0 -1.754016 -1.407278 0.113565 6 1 0 -1.754015 1.407278 0.113566 7 1 0 1.392986 0.000000 1.226358 8 8 0 0.315538 1.135736 -0.156897 9 8 0 0.315537 -1.135736 -0.156897 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9736016 8.5970593 4.6218465 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1149289213 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.008156 0.000000 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109535999 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005530154 0.000000050 -0.007528599 2 6 -0.000379097 0.001132435 -0.001543296 3 6 -0.000379098 -0.001132478 -0.001543387 4 1 -0.000496696 -0.000000024 -0.001146770 5 1 -0.001626489 0.000222230 0.000431141 6 1 -0.001626505 -0.000222178 0.000431110 7 1 -0.002811584 0.000000035 -0.000309117 8 8 0.006424825 0.002626318 0.005604522 9 8 0.006424799 -0.002626388 0.005604395 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528599 RMS 0.003158611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103916 RMS 0.002021810 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94474. Iteration 1 RMS(Cart)= 0.07952434 RMS(Int)= 0.00681843 Iteration 2 RMS(Cart)= 0.00681877 RMS(Int)= 0.00015384 Iteration 3 RMS(Cart)= 0.00004083 RMS(Int)= 0.00014973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06108 0.00035 0.00653 0.00000 0.00653 2.06761 R2 2.09158 -0.00121 -0.00638 0.00000 -0.00638 2.08520 R3 2.69908 -0.00280 0.00086 0.00000 0.00093 2.70001 R4 2.69908 -0.00280 0.00086 0.00000 0.00093 2.70001 R5 2.51775 0.00061 -0.00659 0.00000 -0.00667 2.51109 R6 2.03537 0.00106 0.00110 0.00000 0.00110 2.03647 R7 2.62468 0.00224 -0.00310 0.00000 -0.00313 2.62155 R8 2.03537 0.00106 0.00110 0.00000 0.00110 2.03647 R9 2.62468 0.00224 -0.00310 0.00000 -0.00313 2.62155 A1 1.93420 0.00196 -0.00453 0.00000 -0.00452 1.92968 A2 1.91859 -0.00060 -0.00418 0.00000 -0.00430 1.91428 A3 1.91859 -0.00060 -0.00418 0.00000 -0.00430 1.91428 A4 1.92585 -0.00337 -0.00757 0.00000 -0.00767 1.91818 A5 1.92585 -0.00337 -0.00757 0.00000 -0.00767 1.91818 A6 1.83858 0.00610 0.02923 0.00000 0.02968 1.86826 A7 2.32963 -0.00157 -0.00899 0.00000 -0.00907 2.32056 A8 1.91567 0.00069 0.01166 0.00000 0.01186 1.92753 A9 2.03546 0.00096 -0.00108 0.00000 -0.00117 2.03429 A10 2.32963 -0.00157 -0.00899 0.00000 -0.00907 2.32056 A11 1.91567 0.00069 0.01166 0.00000 0.01186 1.92753 A12 2.03546 0.00096 -0.00108 0.00000 -0.00117 2.03429 A13 1.79768 -0.00276 0.02666 0.00000 0.02712 1.82480 A14 1.79768 -0.00276 0.02666 0.00000 0.02712 1.82480 D1 2.57172 0.00007 -0.20518 0.00000 -0.20510 2.36661 D2 -1.57302 -0.00011 -0.21856 0.00000 -0.21862 -1.79164 D3 0.50551 -0.00234 -0.21465 0.00000 -0.21462 0.29089 D4 -2.57172 -0.00007 0.20518 0.00000 0.20510 -2.36661 D5 1.57302 0.00011 0.21856 0.00000 0.21862 1.79164 D6 -0.50551 0.00234 0.21465 0.00000 0.21462 -0.29089 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.06201 -0.00144 -0.03384 0.00000 -0.03383 -3.09584 D9 3.06201 0.00144 0.03384 0.00000 0.03383 3.09584 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.31731 -0.00262 -0.13437 0.00000 -0.13433 0.18299 D12 -2.88886 -0.00158 -0.10720 0.00000 -0.10718 -2.99604 D13 -0.31731 0.00262 0.13438 0.00000 0.13433 -0.18299 D14 2.88886 0.00158 0.10720 0.00000 0.10718 2.99604 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.246982 0.001800 NO RMS Displacement 0.083055 0.001200 NO Predicted change in Energy=-2.830502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312192 -0.417956 -0.031009 2 6 0 -2.437810 -1.082349 0.017892 3 6 0 -2.437802 0.246461 0.017893 4 1 0 0.442644 -0.417960 -0.823065 5 1 0 -3.222871 -1.816727 0.093395 6 1 0 -3.222854 0.980848 0.093397 7 1 0 0.168339 -0.417960 0.962303 8 8 0 -1.150888 0.730907 -0.165610 9 8 0 -1.150902 -1.566810 -0.165611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227569 0.000000 3 C 2.227569 1.328809 0.000000 4 H 1.094134 3.073375 3.073375 0.000000 5 H 3.231731 1.077651 2.208795 4.028950 0.000000 6 H 3.231731 2.208795 1.077651 4.028951 2.797575 7 H 1.103439 2.850498 2.850497 1.806318 3.769861 8 O 1.428781 2.231084 1.387267 2.071590 3.294030 9 O 1.428781 1.387267 2.231084 2.071591 2.102997 6 7 8 9 6 H 0.000000 7 H 3.769861 0.000000 8 O 2.102998 2.081452 0.000000 9 O 3.294030 2.081452 2.297716 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142206 0.000000 0.086085 2 6 0 -0.983220 -0.664405 0.029611 3 6 0 -0.983221 0.664405 0.029612 4 1 0 1.935357 0.000001 -0.667600 5 1 0 -1.771053 -1.398788 0.066126 6 1 0 -1.771054 1.398787 0.066127 7 1 0 1.572932 0.000000 1.101985 8 8 0 0.311202 1.148858 -0.089905 9 8 0 0.311202 -1.148858 -0.089905 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9302460 8.5939967 4.5403892 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7073208495 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000424 0.000000 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 -0.007736 0.000000 Ang= -0.89 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110427031 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830349 0.000000042 -0.002056235 2 6 -0.000265001 -0.000763821 0.000125837 3 6 -0.000264996 0.000763774 0.000125797 4 1 -0.000054678 -0.000000011 0.000049499 5 1 -0.000769859 0.000096276 0.000110280 6 1 -0.000769867 -0.000096244 0.000110255 7 1 -0.000899489 0.000000021 0.000536467 8 8 0.002427153 0.001390326 0.000499088 9 8 0.002427086 -0.001390364 0.000499011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427153 RMS 0.001007265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253601 RMS 0.000726124 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.01044 0.02230 0.03149 0.08147 Eigenvalues --- 0.08172 0.09963 0.10938 0.11088 0.11442 Eigenvalues --- 0.19496 0.23754 0.24514 0.30057 0.32703 Eigenvalues --- 0.34237 0.35357 0.39318 0.40903 0.41174 Eigenvalues --- 0.54358 RFO step: Lambda=-8.94237325D-05 EMin= 2.13656980D-03 Quartic linear search produced a step of 0.02101. Iteration 1 RMS(Cart)= 0.01258599 RMS(Int)= 0.00013013 Iteration 2 RMS(Cart)= 0.00014453 RMS(Int)= 0.00003824 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06761 -0.00007 -0.00001 -0.00132 -0.00132 2.06629 R2 2.08520 0.00009 0.00001 0.00106 0.00107 2.08627 R3 2.70001 -0.00034 0.00000 -0.00121 -0.00121 2.69879 R4 2.70001 -0.00034 0.00000 -0.00121 -0.00121 2.69879 R5 2.51109 0.00138 0.00001 0.00219 0.00221 2.51329 R6 2.03647 0.00050 0.00000 0.00137 0.00137 2.03783 R7 2.62155 0.00124 0.00000 0.00370 0.00371 2.62526 R8 2.03647 0.00050 0.00000 0.00137 0.00137 2.03783 R9 2.62155 0.00124 0.00000 0.00370 0.00371 2.62526 A1 1.92968 0.00056 0.00001 0.00426 0.00427 1.93394 A2 1.91428 -0.00032 0.00000 0.00125 0.00125 1.91553 A3 1.91428 -0.00032 0.00000 0.00125 0.00125 1.91553 A4 1.91818 -0.00107 0.00001 -0.00613 -0.00608 1.91210 A5 1.91818 -0.00107 0.00001 -0.00613 -0.00608 1.91210 A6 1.86826 0.00225 -0.00003 0.00551 0.00538 1.87364 A7 2.32056 -0.00068 0.00001 -0.00683 -0.00680 2.31376 A8 1.92753 0.00017 -0.00001 0.00043 0.00038 1.92791 A9 2.03429 0.00052 0.00000 0.00631 0.00633 2.04062 A10 2.32056 -0.00068 0.00001 -0.00683 -0.00680 2.31376 A11 1.92753 0.00017 -0.00001 0.00043 0.00038 1.92791 A12 2.03429 0.00052 0.00000 0.00631 0.00633 2.04062 A13 1.82480 -0.00122 -0.00002 -0.00745 -0.00756 1.81724 A14 1.82480 -0.00122 -0.00002 -0.00745 -0.00756 1.81724 D1 2.36661 0.00048 0.00025 0.02955 0.02981 2.39642 D2 -1.79164 0.00028 0.00027 0.03171 0.03200 -1.75964 D3 0.29089 -0.00027 0.00026 0.02419 0.02448 0.31537 D4 -2.36661 -0.00048 -0.00025 -0.02955 -0.02981 -2.39642 D5 1.79164 -0.00028 -0.00027 -0.03171 -0.03200 1.75964 D6 -0.29089 0.00027 -0.00026 -0.02419 -0.02449 -0.31537 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09584 -0.00025 0.00004 0.00243 0.00243 -3.09341 D9 3.09584 0.00025 -0.00004 -0.00243 -0.00243 3.09341 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.18299 -0.00044 0.00017 0.01429 0.01440 0.19738 D12 -2.99604 -0.00026 0.00013 0.01195 0.01203 -2.98401 D13 -0.18299 0.00044 -0.00017 -0.01429 -0.01440 -0.19738 D14 2.99604 0.00026 -0.00013 -0.01195 -0.01203 2.98401 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.044645 0.001800 NO RMS Displacement 0.012639 0.001200 NO Predicted change in Energy=-4.503992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314130 -0.417956 -0.036791 2 6 0 -2.433614 -1.082932 0.019401 3 6 0 -2.433606 0.247045 0.019401 4 1 0 0.454102 -0.417960 -0.814875 5 1 0 -3.223285 -1.812417 0.104036 6 1 0 -3.223268 0.976538 0.104037 7 1 0 0.144714 -0.417960 0.967345 8 8 0 -1.147617 0.732671 -0.181484 9 8 0 -1.147631 -1.568574 -0.181485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222062 0.000000 3 C 2.222062 1.329977 0.000000 4 H 1.093433 3.078491 3.078491 0.000000 5 H 3.229169 1.078374 2.207292 4.038821 0.000000 6 H 3.229169 2.207292 1.078374 4.038821 2.788956 7 H 1.104005 2.826404 2.826404 1.808876 3.746095 8 O 1.428139 2.233955 1.389228 2.071387 3.296572 9 O 1.428139 1.389228 2.233955 2.071387 2.109341 6 7 8 9 6 H 0.000000 7 H 3.746095 0.000000 8 O 2.109341 2.076988 0.000000 9 O 3.296572 2.076988 2.301245 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137648 0.000000 0.093277 2 6 0 -0.981674 -0.664988 0.031425 3 6 0 -0.981674 0.664989 0.031425 4 1 0 1.947992 0.000000 -0.640847 5 1 0 -1.774827 -1.394478 0.071982 6 1 0 -1.774827 1.394478 0.071982 7 1 0 1.539897 0.000000 1.121392 8 8 0 0.313498 1.150622 -0.097579 9 8 0 0.313498 -1.150623 -0.097579 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9469937 8.5652915 4.5426225 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6614194769 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001441 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110477618 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205528 -0.000000033 -0.000432700 2 6 -0.000021742 -0.000027463 0.000023218 3 6 -0.000021728 0.000027450 0.000023227 4 1 -0.000016044 0.000000004 -0.000055834 5 1 -0.000004152 -0.000013979 -0.000005787 6 1 -0.000004153 0.000013988 -0.000005785 7 1 -0.000306345 0.000000005 0.000080167 8 8 0.000289836 0.000170658 0.000186742 9 8 0.000289855 -0.000170631 0.000186753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432700 RMS 0.000153134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374173 RMS 0.000120739 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.06D-05 DEPred=-4.50D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 8.4853D-01 2.3608D-01 Trust test= 1.12D+00 RLast= 7.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00359 0.01043 0.02229 0.03147 0.08121 Eigenvalues --- 0.08168 0.10332 0.10937 0.11043 0.11440 Eigenvalues --- 0.19489 0.23737 0.24457 0.28949 0.32733 Eigenvalues --- 0.34128 0.35256 0.38548 0.40902 0.41298 Eigenvalues --- 0.54242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.15547536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14961 -0.14961 Iteration 1 RMS(Cart)= 0.00192236 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06629 0.00003 -0.00020 0.00010 -0.00010 2.06619 R2 2.08627 -0.00005 0.00016 -0.00025 -0.00009 2.08618 R3 2.69879 -0.00013 -0.00018 -0.00016 -0.00034 2.69845 R4 2.69879 -0.00013 -0.00018 -0.00016 -0.00034 2.69845 R5 2.51329 0.00016 0.00033 -0.00007 0.00026 2.51355 R6 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R7 2.62526 0.00007 0.00055 -0.00019 0.00037 2.62563 R8 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R9 2.62526 0.00007 0.00055 -0.00019 0.00037 2.62563 A1 1.93394 0.00019 0.00064 0.00128 0.00191 1.93586 A2 1.91553 -0.00004 0.00019 0.00020 0.00039 1.91592 A3 1.91553 -0.00004 0.00019 0.00020 0.00039 1.91592 A4 1.91210 -0.00024 -0.00091 -0.00095 -0.00185 1.91025 A5 1.91210 -0.00024 -0.00091 -0.00095 -0.00185 1.91025 A6 1.87364 0.00037 0.00081 0.00017 0.00096 1.87460 A7 2.31376 -0.00001 -0.00102 0.00084 -0.00017 2.31358 A8 1.92791 0.00004 0.00006 0.00004 0.00009 1.92800 A9 2.04062 -0.00003 0.00095 -0.00089 0.00006 2.04068 A10 2.31376 -0.00001 -0.00102 0.00084 -0.00017 2.31358 A11 1.92791 0.00004 0.00006 0.00004 0.00009 1.92800 A12 2.04062 -0.00003 0.00095 -0.00089 0.00006 2.04068 A13 1.81724 -0.00020 -0.00113 0.00008 -0.00107 1.81617 A14 1.81724 -0.00020 -0.00113 0.00008 -0.00107 1.81617 D1 2.39642 0.00006 0.00446 -0.00060 0.00386 2.40028 D2 -1.75964 0.00012 0.00479 0.00051 0.00530 -1.75434 D3 0.31537 -0.00009 0.00366 -0.00105 0.00262 0.31799 D4 -2.39642 -0.00006 -0.00446 0.00060 -0.00386 -2.40028 D5 1.75964 -0.00012 -0.00479 -0.00051 -0.00530 1.75434 D6 -0.31537 0.00009 -0.00366 0.00105 -0.00262 -0.31799 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09341 -0.00005 0.00036 0.00026 0.00062 -3.09279 D9 3.09341 0.00005 -0.00036 -0.00026 -0.00062 3.09279 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19738 -0.00010 0.00215 -0.00066 0.00148 0.19886 D12 -2.98401 -0.00007 0.00180 -0.00083 0.00096 -2.98304 D13 -0.19738 0.00010 -0.00215 0.00066 -0.00148 -0.19886 D14 2.98401 0.00007 -0.00180 0.00083 -0.00096 2.98304 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008616 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-1.485326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314474 -0.417956 -0.037911 2 6 0 -2.432934 -1.083000 0.019811 3 6 0 -2.432926 0.247112 0.019811 4 1 0 0.455477 -0.417960 -0.814220 5 1 0 -3.222656 -1.812367 0.105373 6 1 0 -3.222639 0.976488 0.105374 7 1 0 0.140154 -0.417960 0.968089 8 8 0 -1.147162 0.732929 -0.183370 9 8 0 -1.147175 -1.568832 -0.183371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330113 0.000000 4 H 1.093380 3.079091 3.079091 0.000000 5 H 3.228379 1.078405 2.207362 4.039638 0.000000 6 H 3.228379 2.207362 1.078405 4.039638 2.788855 7 H 1.103958 2.821754 2.821754 1.809987 3.741276 8 O 1.427959 2.234299 1.389421 2.071466 3.296905 9 O 1.427958 1.389421 2.234299 2.071466 2.109574 6 7 8 9 6 H 0.000000 7 H 3.741276 0.000000 8 O 2.109574 2.075473 0.000000 9 O 3.296905 2.075473 2.301762 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394428 0.072276 6 1 0 -1.774690 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518984 8.5609736 4.5433939 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6656789803 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000245 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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. SCF Done: E(RB3LYP) = -267.110479141 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017459 0.000000006 -0.000028820 2 6 0.000004349 -0.000002832 0.000000232 3 6 0.000004322 0.000002818 0.000000227 4 1 0.000000380 0.000000000 0.000003435 5 1 0.000006269 0.000001350 -0.000002935 6 1 0.000006265 -0.000001343 -0.000002936 7 1 -0.000007228 0.000000003 0.000000983 8 8 0.000001569 0.000025226 0.000014910 9 8 0.000001532 -0.000025227 0.000014904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028820 RMS 0.000010673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024744 RMS 0.000008212 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -1.52D-06 DEPred=-1.49D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3057D-02 Trust test= 1.03D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00388 0.01043 0.02225 0.03147 0.08128 Eigenvalues --- 0.08167 0.10367 0.10728 0.10937 0.11440 Eigenvalues --- 0.19488 0.23736 0.24406 0.28635 0.32733 Eigenvalues --- 0.34159 0.35245 0.38400 0.40902 0.41242 Eigenvalues --- 0.54007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05169 -0.05812 0.00643 Iteration 1 RMS(Cart)= 0.00019244 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R2 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 R3 2.69845 0.00000 -0.00001 0.00005 0.00004 2.69849 R4 2.69845 0.00000 -0.00001 0.00005 0.00004 2.69849 R5 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R6 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R7 2.62563 -0.00001 0.00000 -0.00002 -0.00003 2.62560 R8 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R9 2.62563 -0.00001 0.00000 -0.00002 -0.00003 2.62560 A1 1.93586 0.00000 0.00007 -0.00009 -0.00001 1.93585 A2 1.91592 0.00000 0.00001 0.00000 0.00002 1.91594 A3 1.91592 0.00000 0.00001 0.00000 0.00002 1.91594 A4 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A5 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A6 1.87460 0.00002 0.00001 0.00008 0.00010 1.87470 A7 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A8 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A9 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A10 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A11 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A12 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A13 1.81617 -0.00002 -0.00001 0.00001 0.00001 1.81618 A14 1.81617 -0.00002 -0.00001 0.00001 0.00001 1.81618 D1 2.40028 0.00001 0.00001 -0.00045 -0.00044 2.39984 D2 -1.75434 0.00000 0.00007 -0.00055 -0.00048 -1.75482 D3 0.31799 -0.00001 -0.00002 -0.00050 -0.00053 0.31747 D4 -2.40028 -0.00001 -0.00001 0.00045 0.00044 -2.39984 D5 1.75434 0.00000 -0.00007 0.00055 0.00048 1.75482 D6 -0.31799 0.00001 0.00002 0.00050 0.00053 -0.31747 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09279 0.00000 0.00002 0.00000 0.00001 -3.09278 D9 3.09279 0.00000 -0.00002 0.00000 -0.00001 3.09278 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19886 -0.00001 -0.00002 -0.00032 -0.00033 0.19853 D12 -2.98304 -0.00001 -0.00003 -0.00031 -0.00034 -2.98338 D13 -0.19886 0.00001 0.00002 0.00032 0.00033 -0.19853 D14 2.98304 0.00001 0.00003 0.00031 0.00034 2.98338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-8.565257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9166 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7743 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4493 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4493 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4066 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4665 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9222 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4665 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9222 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0591 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0591 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.526 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5165 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.2196 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.526 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5165 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.2196 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2038 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2038 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.394 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9157 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.394 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314474 -0.417956 -0.037911 2 6 0 -2.432934 -1.083000 0.019811 3 6 0 -2.432926 0.247112 0.019811 4 1 0 0.455477 -0.417960 -0.814220 5 1 0 -3.222656 -1.812367 0.105373 6 1 0 -3.222639 0.976488 0.105374 7 1 0 0.140154 -0.417960 0.968089 8 8 0 -1.147162 0.732929 -0.183370 9 8 0 -1.147175 -1.568832 -0.183371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330113 0.000000 4 H 1.093380 3.079091 3.079091 0.000000 5 H 3.228379 1.078405 2.207362 4.039638 0.000000 6 H 3.228379 2.207362 1.078405 4.039638 2.788855 7 H 1.103958 2.821754 2.821754 1.809987 3.741276 8 O 1.427959 2.234299 1.389421 2.071466 3.296905 9 O 1.427958 1.389421 2.234299 2.071466 2.109574 6 7 8 9 6 H 0.000000 7 H 3.741276 0.000000 8 O 2.109574 2.075473 0.000000 9 O 3.296905 2.075473 2.301762 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394428 0.072276 6 1 0 -1.774690 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518984 8.5609736 4.5433939 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14232 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91128 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00004 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00059 -0.00191 0.00000 8 3PY -0.00119 0.00002 0.00000 0.00000 0.00029 9 3PZ 0.00001 0.00036 -0.00044 0.00031 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70178 0.70218 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 19 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00174 -0.00119 0.00055 -0.00468 -0.01147 22 3PX 0.00161 -0.00045 0.00114 -0.00018 0.00014 23 3PY -0.00014 0.00051 0.00080 0.00011 -0.00280 24 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 28 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70184 -0.70212 32 2S 0.00017 0.00022 -0.00034 0.03427 -0.03497 33 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 34 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00177 -0.00114 0.00055 -0.00469 0.01147 37 3PX -0.00162 -0.00040 0.00114 -0.00018 -0.00014 38 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 39 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 44 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 46 4 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00000 0.00014 0.00235 0.00035 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00027 0.00011 0.00066 0.00115 0.00121 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.71189 0.69190 -0.00007 0.00004 0.00005 55 2S 0.01844 0.01804 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00020 -0.00010 0.00003 -0.00003 57 2PY -0.00065 -0.00061 -0.00001 -0.00007 -0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00949 0.00875 0.00124 -0.00178 -0.00048 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 61 3PY -0.00025 -0.00032 0.00046 0.00099 -0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00588 -0.00569 -0.00023 -0.00019 0.00051 64 4YY -0.00588 -0.00575 -0.00054 0.00014 0.00013 65 4ZZ -0.00586 -0.00563 0.00010 0.00040 -0.00020 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ 0.00001 0.00001 0.00011 0.00010 -0.00004 69 9 O 1S -0.69188 0.71190 -0.00007 0.00004 -0.00005 70 2S -0.01792 0.01856 0.00000 0.00043 0.00011 71 2PX 0.00022 -0.00020 -0.00010 0.00003 0.00003 72 2PY -0.00063 0.00062 0.00001 0.00007 -0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00923 0.00902 0.00124 -0.00178 0.00048 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 76 3PY -0.00024 0.00032 -0.00046 -0.00099 -0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00571 -0.00586 -0.00023 -0.00019 -0.00051 79 4YY 0.00571 -0.00592 -0.00054 0.00014 -0.00013 80 4ZZ 0.00569 -0.00579 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 83 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15889 0.00000 -0.23777 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21808 5 2PZ -0.01570 0.00000 0.01366 0.02189 0.00000 6 3S 0.02885 0.00000 -0.16662 0.25462 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03058 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00606 0.00000 -0.00130 0.01581 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01343 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 -0.00691 16 2 C 1S -0.05891 0.04449 -0.13165 -0.06783 -0.09895 17 2S 0.10884 -0.08521 0.26497 0.13718 0.20542 18 2PX 0.07564 -0.07491 -0.00343 -0.11508 -0.00284 19 2PY 0.00970 0.04792 0.08114 0.16431 -0.14875 20 2PZ -0.00608 0.00655 -0.00351 0.01960 -0.00552 21 3S 0.03816 0.01287 0.17512 0.10886 0.17890 22 3PX -0.00535 0.03691 -0.01209 -0.03221 -0.02018 23 3PY -0.00230 0.02735 0.00854 0.02790 -0.03955 24 3PZ 0.00109 -0.00276 0.00093 0.00669 0.00049 25 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 28 4XY -0.00253 0.00746 0.00279 0.01215 0.00199 29 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00225 30 4YZ 0.00059 -0.00085 0.00018 -0.00065 0.00082 31 3 C 1S -0.05891 -0.04449 -0.13165 -0.06783 0.09895 32 2S 0.10884 0.08521 0.26497 0.13718 -0.20542 33 2PX 0.07564 0.07491 -0.00343 -0.11508 0.00284 34 2PY -0.00970 0.04792 -0.08114 -0.16431 -0.14875 35 2PZ -0.00608 -0.00655 -0.00351 0.01960 0.00552 36 3S 0.03816 -0.01287 0.17512 0.10886 -0.17890 37 3PX -0.00535 -0.03691 -0.01209 -0.03221 0.02018 38 3PY 0.00230 0.02735 -0.00854 -0.02790 -0.03955 39 3PZ 0.00109 0.00276 0.00093 0.00669 -0.00049 40 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 43 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00199 44 4XZ -0.00172 -0.00202 -0.00112 0.00267 0.00225 45 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 46 4 H 1S 0.02422 0.00000 -0.07770 0.11916 0.00000 47 2S 0.00245 0.00000 -0.01670 0.03986 0.00000 48 5 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12900 49 2S -0.00529 0.01473 0.01202 0.01172 0.05317 50 6 H 1S 0.01197 0.01358 0.07131 0.04544 -0.12900 51 2S -0.00529 -0.01473 0.01202 0.01172 -0.05317 52 7 H 1S 0.02495 0.00000 -0.06697 0.11631 0.00000 53 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 54 8 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 55 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 56 2PX -0.02428 -0.03384 -0.15633 0.11048 0.25311 57 2PY -0.08771 -0.06199 0.03181 -0.08970 -0.05712 58 2PZ 0.01465 0.01594 -0.00377 0.01789 0.00518 59 3S 0.28212 0.35684 -0.05032 -0.21266 0.08218 60 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12091 61 3PY -0.05239 -0.03823 0.01263 -0.05057 -0.02369 62 3PZ 0.00754 0.00902 -0.00104 0.00868 0.00154 63 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00783 -0.00003 -0.00574 0.01011 0.00422 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY -0.00045 0.00172 0.01558 -0.00323 -0.01033 67 4XZ -0.00036 -0.00079 -0.00265 0.00075 0.00301 68 4YZ -0.00308 -0.00234 0.00087 -0.00284 -0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 70 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 71 2PX -0.02428 0.03384 -0.15633 0.11048 -0.25311 72 2PY 0.08771 -0.06199 -0.03181 0.08970 -0.05712 73 2PZ 0.01465 -0.01594 -0.00377 0.01789 -0.00518 74 3S 0.28212 -0.35684 -0.05032 -0.21266 -0.08218 75 3PX -0.00836 0.02416 -0.07409 0.04203 -0.12091 76 3PY 0.05239 -0.03823 -0.01263 0.05057 -0.02369 77 3PZ 0.00754 -0.00902 -0.00104 0.00868 -0.00154 78 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00783 0.00003 -0.00574 0.01011 -0.00422 80 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 81 4XY 0.00045 0.00172 -0.01558 0.00323 -0.01033 82 4XZ -0.00036 0.00079 -0.00265 0.00075 -0.00301 83 4YZ 0.00308 -0.00234 -0.00087 0.00284 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01370 -0.00993 0.00000 -0.02614 0.04127 2 2S -0.02985 0.01886 0.00000 0.05361 -0.10339 3 2PX -0.21843 -0.02069 0.00000 0.31806 0.16294 4 2PY 0.00000 0.00000 0.21554 0.00000 0.00000 5 2PZ -0.00329 0.37797 0.00000 -0.00291 0.05757 6 3S -0.04730 0.03469 0.00000 0.06995 -0.11120 7 3PX -0.07519 -0.01870 0.00000 0.12327 0.06818 8 3PY 0.00000 0.00000 0.09765 0.00000 0.00000 9 3PZ 0.00754 0.16044 0.00000 -0.00386 0.02498 10 4XX 0.01354 -0.00288 0.00000 0.01455 -0.01271 11 4YY 0.00145 -0.00410 0.00000 -0.03467 0.01137 12 4ZZ -0.01121 0.00719 0.00000 0.02048 0.00410 13 4XY 0.00000 0.00000 -0.00968 0.00000 0.00000 14 4XZ 0.00621 0.00361 0.00000 -0.00760 -0.00345 15 4YZ 0.00000 0.00000 -0.00378 0.00000 0.00000 16 2 C 1S 0.01229 0.00418 0.04030 -0.00778 -0.01417 17 2S -0.02483 -0.00820 -0.08124 0.02138 0.03044 18 2PX 0.16327 0.04968 0.24128 0.21584 -0.00849 19 2PY 0.22255 -0.05606 0.07566 -0.01856 0.31490 20 2PZ -0.00264 0.09564 -0.03003 -0.06321 0.02056 21 3S -0.05682 -0.00464 -0.12746 0.02077 0.05035 22 3PX 0.04471 0.01749 0.06862 0.07644 -0.01203 23 3PY 0.06616 -0.01502 0.00346 -0.00897 0.07164 24 3PZ 0.00055 0.04520 -0.01255 -0.02786 0.01042 25 4XX 0.00071 0.00464 0.00664 0.00163 -0.02055 26 4YY -0.00331 -0.00115 -0.00508 -0.00219 0.00869 27 4ZZ 0.00007 -0.00140 0.00135 -0.00253 0.00128 28 4XY 0.00464 -0.00249 -0.02947 -0.00815 -0.01075 29 4XZ 0.00072 0.00902 -0.00320 -0.00413 0.00240 30 4YZ -0.00019 0.00244 0.00326 -0.00037 0.00127 31 3 C 1S 0.01229 0.00418 -0.04030 -0.00778 -0.01417 32 2S -0.02483 -0.00820 0.08124 0.02138 0.03044 33 2PX 0.16327 0.04968 -0.24128 0.21584 -0.00849 34 2PY -0.22255 0.05606 0.07566 0.01856 -0.31490 35 2PZ -0.00264 0.09564 0.03003 -0.06321 0.02056 36 3S -0.05682 -0.00464 0.12746 0.02077 0.05035 37 3PX 0.04471 0.01749 -0.06862 0.07644 -0.01203 38 3PY -0.06616 0.01502 0.00346 0.00897 -0.07164 39 3PZ 0.00055 0.04520 0.01255 -0.02786 0.01042 40 4XX 0.00071 0.00464 -0.00664 0.00163 -0.02055 41 4YY -0.00331 -0.00115 0.00508 -0.00219 0.00869 42 4ZZ 0.00007 -0.00140 -0.00135 -0.00253 0.00128 43 4XY -0.00464 0.00249 -0.02947 0.00815 0.01075 44 4XZ 0.00072 0.00902 0.00320 -0.00413 0.00240 45 4YZ 0.00019 -0.00244 0.00326 0.00037 -0.00127 46 4 H 1S -0.08943 -0.12553 0.00000 0.17815 -0.00051 47 2S -0.05167 -0.07362 0.00000 0.12821 0.02082 48 5 H 1S -0.14359 -0.00181 -0.19414 -0.08194 -0.13052 49 2S -0.08829 -0.00015 -0.15459 -0.06777 -0.13736 50 6 H 1S -0.14359 -0.00181 0.19414 -0.08194 -0.13052 51 2S -0.08829 -0.00015 0.15459 -0.06777 -0.13736 52 7 H 1S -0.05160 0.18259 0.00000 0.09985 0.01935 53 2S -0.03903 0.11021 0.00000 0.06994 0.03693 54 8 O 1S 0.03122 0.00691 0.01716 0.02551 -0.04737 55 2S -0.07138 -0.01200 -0.03803 -0.05654 0.09381 56 2PX -0.00970 -0.06530 0.25785 -0.27512 0.11620 57 2PY -0.20381 0.02952 -0.03231 0.03332 0.26756 58 2PZ 0.01505 0.22659 0.03572 -0.05331 0.00215 59 3S -0.10317 -0.03694 -0.08372 -0.11259 0.22088 60 3PX -0.01279 -0.03147 0.13218 -0.14909 0.07867 61 3PY -0.11916 0.02147 -0.00919 0.01328 0.16500 62 3PZ 0.00686 0.13116 0.01972 -0.03439 0.00423 63 4XX -0.01153 0.00067 0.00278 0.01065 -0.00119 64 4YY 0.01789 -0.00288 0.00194 -0.00278 -0.01973 65 4ZZ -0.00382 0.00648 0.00214 0.00012 -0.00085 66 4XY 0.01118 0.00180 -0.01113 0.01098 -0.00026 67 4XZ -0.00060 -0.00139 0.00129 -0.00074 0.00107 68 4YZ -0.00291 -0.01603 -0.00145 0.00363 0.00070 69 9 O 1S 0.03122 0.00691 -0.01716 0.02551 -0.04737 70 2S -0.07138 -0.01200 0.03803 -0.05654 0.09381 71 2PX -0.00970 -0.06530 -0.25785 -0.27512 0.11620 72 2PY 0.20381 -0.02952 -0.03231 -0.03332 -0.26756 73 2PZ 0.01505 0.22659 -0.03572 -0.05331 0.00215 74 3S -0.10317 -0.03694 0.08372 -0.11259 0.22088 75 3PX -0.01279 -0.03147 -0.13218 -0.14910 0.07867 76 3PY 0.11916 -0.02147 -0.00919 -0.01328 -0.16500 77 3PZ 0.00686 0.13116 -0.01972 -0.03439 0.00423 78 4XX -0.01153 0.00067 -0.00278 0.01065 -0.00119 79 4YY 0.01789 -0.00288 -0.00194 -0.00278 -0.01973 80 4ZZ -0.00382 0.00648 -0.00214 0.00012 -0.00085 81 4XY -0.01118 -0.00180 -0.01113 -0.01098 0.00026 82 4XZ -0.00060 -0.00139 -0.00129 -0.00074 0.00107 83 4YZ 0.00291 0.01603 -0.00145 -0.00363 -0.00070 16 17 18 19 20 O O O O V Eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 0.03793 1 1 C 1S 0.00000 -0.00505 0.00000 -0.00288 0.00000 2 2S 0.00000 0.01103 0.00000 0.01227 0.00000 3 2PX 0.00000 -0.05662 0.00000 0.00394 0.00000 4 2PY -0.16430 0.00000 -0.09663 0.00000 0.09824 5 2PZ 0.00000 0.27988 0.00000 -0.08313 0.00000 6 3S 0.00000 0.02023 0.00000 -0.00028 0.00000 7 3PX 0.00000 -0.01013 0.00000 0.02628 0.00000 8 3PY -0.01635 0.00000 0.01176 0.00000 0.16675 9 3PZ 0.00000 0.07006 0.00000 0.04416 0.00000 10 4XX 0.00000 -0.01147 0.00000 0.00327 0.00000 11 4YY 0.00000 -0.00234 0.00000 0.00888 0.00000 12 4ZZ 0.00000 0.01182 0.00000 -0.01446 0.00000 13 4XY 0.02363 0.00000 0.01146 0.00000 0.00324 14 4XZ 0.00000 0.02863 0.00000 -0.02157 0.00000 15 4YZ -0.01167 0.00000 0.02437 0.00000 0.01689 16 2 C 1S -0.02631 0.00454 -0.01818 -0.00157 -0.00201 17 2S 0.05967 -0.01218 0.04306 0.01033 0.00080 18 2PX 0.10211 -0.05364 0.01851 -0.01734 0.02010 19 2PY -0.00211 0.01190 0.00191 0.01261 0.00980 20 2PZ 0.05884 -0.26653 -0.10458 -0.31060 0.44023 21 3S 0.09637 -0.01572 0.06843 -0.00148 0.04147 22 3PX -0.00199 -0.02358 -0.03594 -0.02434 0.02692 23 3PY 0.04932 0.00826 0.03604 -0.00127 0.02531 24 3PZ 0.04992 -0.15785 -0.07653 -0.22848 0.61422 25 4XX 0.01168 -0.00190 0.00590 0.00248 0.00033 26 4YY -0.01043 -0.00031 -0.00764 0.00157 -0.00255 27 4ZZ -0.00418 0.00205 0.00081 -0.00268 0.00128 28 4XY 0.00025 0.00051 0.00693 -0.00265 0.00012 29 4XZ 0.00689 -0.00836 -0.01236 0.01464 -0.00729 30 4YZ -0.00543 -0.00815 0.00787 -0.01986 -0.02408 31 3 C 1S 0.02631 0.00454 0.01818 -0.00157 0.00201 32 2S -0.05967 -0.01218 -0.04306 0.01033 -0.00080 33 2PX -0.10211 -0.05364 -0.01851 -0.01734 -0.02010 34 2PY -0.00211 -0.01190 0.00191 -0.01261 0.00980 35 2PZ -0.05884 -0.26653 0.10458 -0.31060 -0.44023 36 3S -0.09637 -0.01572 -0.06843 -0.00148 -0.04147 37 3PX 0.00199 -0.02358 0.03594 -0.02434 -0.02692 38 3PY 0.04932 -0.00826 0.03604 0.00127 0.02531 39 3PZ -0.04992 -0.15785 0.07653 -0.22848 -0.61422 40 4XX -0.01168 -0.00190 -0.00590 0.00248 -0.00033 41 4YY 0.01043 -0.00031 0.00764 0.00157 0.00255 42 4ZZ 0.00418 0.00205 -0.00081 -0.00268 -0.00128 43 4XY 0.00025 -0.00051 0.00693 0.00265 0.00012 44 4XZ -0.00689 -0.00836 0.01236 0.01464 0.00729 45 4YZ -0.00543 0.00815 0.00787 0.01986 -0.02408 46 4 H 1S 0.00000 -0.16808 0.00000 0.08309 0.00000 47 2S 0.00000 -0.18186 0.00000 0.12325 0.00000 48 5 H 1S -0.01540 0.00846 0.01608 -0.00408 0.00260 49 2S -0.02700 0.01097 0.00273 -0.01325 0.00724 50 6 H 1S 0.01540 0.00846 -0.01608 -0.00408 -0.00260 51 2S 0.02700 0.01097 -0.00273 -0.01325 -0.00724 52 7 H 1S 0.00000 0.18233 0.00000 -0.11643 0.00000 53 2S 0.00000 0.18662 0.00000 -0.21523 0.00000 54 8 O 1S -0.03812 -0.00434 -0.01597 0.00097 0.01297 55 2S 0.07863 0.00599 0.03258 -0.00312 -0.01649 56 2PX 0.07711 0.01728 0.02298 0.01771 -0.02360 57 2PY 0.33221 -0.00774 0.28591 0.01387 0.03541 58 2PZ -0.26669 -0.21127 0.34763 0.34484 0.17479 59 3S 0.14263 0.02690 0.04550 0.01224 -0.14215 60 3PX 0.05768 0.00709 0.01731 0.01978 -0.03606 61 3PY 0.21749 -0.00854 0.19596 0.00310 0.05453 62 3PZ -0.18426 -0.14057 0.24367 0.28456 0.19502 63 4XX 0.00063 -0.00243 -0.00103 0.00136 0.01003 64 4YY -0.01569 0.00060 -0.01466 -0.00107 0.00209 65 4ZZ -0.00165 -0.00269 0.00719 0.00014 0.00412 66 4XY -0.00807 0.00027 -0.00435 -0.00080 -0.00042 67 4XZ 0.00510 0.01467 -0.00606 0.00158 0.01668 68 4YZ 0.01351 0.00730 -0.01138 -0.00840 -0.00451 69 9 O 1S 0.03812 -0.00434 0.01597 0.00097 -0.01297 70 2S -0.07863 0.00599 -0.03258 -0.00312 0.01649 71 2PX -0.07711 0.01728 -0.02298 0.01771 0.02360 72 2PY 0.33221 0.00774 0.28591 -0.01387 0.03541 73 2PZ 0.26669 -0.21127 -0.34763 0.34484 -0.17479 74 3S -0.14263 0.02690 -0.04550 0.01224 0.14215 75 3PX -0.05768 0.00709 -0.01731 0.01978 0.03606 76 3PY 0.21749 0.00854 0.19596 -0.00310 0.05453 77 3PZ 0.18426 -0.14057 -0.24367 0.28456 -0.19502 78 4XX -0.00063 -0.00243 0.00103 0.00136 -0.01003 79 4YY 0.01569 0.00060 0.01466 -0.00107 -0.00209 80 4ZZ 0.00165 -0.00269 -0.00719 0.00014 -0.00412 81 4XY -0.00807 -0.00027 -0.00435 0.00080 -0.00042 82 4XZ -0.00510 0.01467 0.00606 0.00158 -0.01668 83 4YZ 0.01351 -0.00730 -0.01138 0.00840 -0.00451 21 22 23 24 25 V V V V V Eigenvalues -- 0.11563 0.11925 0.13058 0.14112 0.16652 1 1 C 1S 0.00000 -0.10621 -0.04037 -0.03932 0.00000 2 2S 0.00000 0.17976 0.04905 0.05559 0.00000 3 2PX 0.00000 0.24242 0.19574 -0.10957 0.00000 4 2PY 0.35968 0.00000 0.00000 0.00000 -0.27104 5 2PZ 0.00000 0.04375 0.05584 -0.13718 -0.00001 6 3S 0.00000 1.60453 0.79100 0.39043 -0.00001 7 3PX 0.00000 0.67198 0.57838 -0.37561 0.00001 8 3PY 0.93026 0.00000 0.00000 0.00000 -0.69584 9 3PZ 0.00000 0.13430 0.11517 -0.33887 -0.00002 10 4XX 0.00000 -0.00719 -0.00094 -0.01939 0.00000 11 4YY 0.00000 -0.00705 0.00769 0.00574 0.00000 12 4ZZ 0.00000 -0.01419 -0.01197 0.00741 0.00000 13 4XY 0.03208 0.00000 0.00000 0.00000 -0.01393 14 4XZ 0.00000 0.00430 0.00127 -0.00325 0.00000 15 4YZ 0.00034 0.00000 0.00000 0.00000 -0.00258 16 2 C 1S 0.06535 -0.01679 0.00443 -0.07056 0.07572 17 2S -0.14798 0.06268 0.01858 0.09600 -0.14802 18 2PX -0.06188 -0.12142 0.28264 0.07468 0.19524 19 2PY 0.12522 -0.06680 0.09558 -0.16717 0.03265 20 2PZ -0.04532 0.03346 -0.00600 -0.02122 0.02626 21 3S -0.38955 0.24905 -0.38032 1.18861 -0.94048 22 3PX 0.21438 -0.34368 0.60565 0.25740 0.97625 23 3PY 0.56111 -0.11874 0.18977 -0.59557 0.25665 24 3PZ -0.08996 0.03935 -0.03577 -0.04355 0.00930 25 4XX 0.01752 0.00163 -0.01367 -0.02344 0.00678 26 4YY 0.00018 0.00029 0.01238 0.00862 0.01784 27 4ZZ -0.00517 -0.00117 0.00391 0.00932 -0.00126 28 4XY 0.00288 -0.01409 0.03018 0.01225 -0.01555 29 4XZ 0.00069 -0.00405 0.00064 0.00478 -0.00409 30 4YZ 0.00174 0.00291 -0.00116 -0.00245 -0.00052 31 3 C 1S -0.06535 -0.01680 0.00443 -0.07056 -0.07572 32 2S 0.14798 0.06268 0.01858 0.09600 0.14802 33 2PX 0.06188 -0.12142 0.28264 0.07468 -0.19524 34 2PY 0.12522 0.06680 -0.09558 0.16717 0.03265 35 2PZ 0.04532 0.03346 -0.00600 -0.02122 -0.02626 36 3S 0.38955 0.24905 -0.38032 1.18861 0.94048 37 3PX -0.21438 -0.34368 0.60565 0.25740 -0.97625 38 3PY 0.56111 0.11874 -0.18977 0.59556 0.25665 39 3PZ 0.08996 0.03935 -0.03577 -0.04355 -0.00930 40 4XX -0.01752 0.00163 -0.01367 -0.02344 -0.00678 41 4YY -0.00018 0.00029 0.01238 0.00862 -0.01784 42 4ZZ 0.00517 -0.00117 0.00391 0.00932 0.00126 43 4XY 0.00288 0.01409 -0.03018 -0.01225 -0.01555 44 4XZ -0.00069 -0.00405 0.00064 0.00478 0.00409 45 4YZ 0.00174 -0.00291 0.00116 0.00245 -0.00052 46 4 H 1S 0.00000 -0.05057 -0.05463 -0.04545 0.00000 47 2S 0.00000 -1.24447 -0.76898 -0.30151 -0.00002 48 5 H 1S 0.08690 -0.04340 0.06921 -0.01852 0.01398 49 2S 0.92251 -0.63570 1.00418 -0.82450 1.42175 50 6 H 1S -0.08690 -0.04340 0.06921 -0.01852 -0.01398 51 2S -0.92251 -0.63570 1.00418 -0.82450 -1.42174 52 7 H 1S 0.00000 -0.04036 -0.04955 -0.00583 0.00000 53 2S 0.00000 -1.14481 -0.75185 0.32795 0.00002 54 8 O 1S 0.07070 -0.01418 0.02452 0.07258 -0.04062 55 2S -0.12167 0.03950 -0.04716 -0.08976 0.01722 56 2PX -0.04654 -0.08153 0.14955 0.17260 0.15653 57 2PY 0.11623 -0.03161 0.05057 0.11502 -0.02598 58 2PZ -0.07617 -0.01456 -0.02464 -0.00143 0.04432 59 3S -0.74298 0.16843 -0.26571 -0.97022 0.72860 60 3PX -0.12326 -0.18510 0.19056 0.35701 0.15447 61 3PY 0.19267 -0.10655 0.08797 0.25681 -0.20317 62 3PZ -0.11331 -0.01716 -0.02969 -0.01043 0.08383 63 4XX 0.03852 0.01511 0.01103 0.02756 -0.02322 64 4YY 0.00497 0.00360 0.00589 0.01890 -0.02129 65 4ZZ 0.01798 -0.00710 0.00003 0.03819 -0.02346 66 4XY 0.00352 -0.00424 0.00451 -0.01192 0.00572 67 4XZ -0.00048 0.00152 0.00182 0.00006 -0.00097 68 4YZ 0.00337 -0.00099 -0.00070 0.00465 -0.00283 69 9 O 1S -0.07070 -0.01418 0.02452 0.07258 0.04062 70 2S 0.12167 0.03950 -0.04716 -0.08976 -0.01722 71 2PX 0.04654 -0.08153 0.14955 0.17260 -0.15653 72 2PY 0.11623 0.03161 -0.05057 -0.11502 -0.02597 73 2PZ 0.07617 -0.01456 -0.02464 -0.00143 -0.04432 74 3S 0.74298 0.16843 -0.26571 -0.97022 -0.72859 75 3PX 0.12326 -0.18510 0.19056 0.35701 -0.15447 76 3PY 0.19267 0.10655 -0.08797 -0.25681 -0.20317 77 3PZ 0.11331 -0.01716 -0.02969 -0.01043 -0.08382 78 4XX -0.03852 0.01511 0.01103 0.02756 0.02322 79 4YY -0.00497 0.00360 0.00589 0.01890 0.02129 80 4ZZ -0.01798 -0.00710 0.00003 0.03819 0.02346 81 4XY 0.00352 0.00424 -0.00451 0.01192 0.00572 82 4XZ 0.00048 0.00152 0.00182 0.00006 0.00097 83 4YZ 0.00337 0.00099 0.00070 -0.00465 -0.00283 26 27 28 29 30 V V V V V Eigenvalues -- 0.16678 0.19475 0.32415 0.39149 0.48285 1 1 C 1S 0.04136 -0.13075 0.00000 0.00000 -0.00097 2 2S -0.05506 0.22111 0.00000 0.00000 0.32417 3 2PX 0.19445 -0.25453 0.00000 0.00000 -0.47783 4 2PY 0.00000 0.00000 -0.07357 0.43087 0.00000 5 2PZ -0.44936 -0.17610 0.00000 0.00000 -0.11199 6 3S -0.49975 1.66580 0.00000 0.00000 -0.92651 7 3PX 0.63453 -0.93059 0.00000 0.00000 1.27742 8 3PY 0.00001 0.00000 -0.92983 -0.43036 0.00000 9 3PZ -1.16532 -0.47937 0.00000 0.00000 0.26215 10 4XX 0.00035 -0.00471 0.00000 0.00000 0.03386 11 4YY 0.00753 -0.03235 0.00000 0.00000 -0.04316 12 4ZZ -0.00200 0.03335 0.00000 0.00000 -0.00498 13 4XY 0.00000 0.00000 -0.01158 0.02532 0.00000 14 4XZ 0.01376 -0.01236 0.00000 0.00000 0.00935 15 4YZ 0.00000 0.00000 -0.00964 0.00712 0.00000 16 2 C 1S 0.00335 0.03900 -0.00421 -0.11513 0.01420 17 2S -0.00228 -0.09544 -0.01419 0.09254 0.25015 18 2PX 0.00961 -0.05138 -0.19584 0.25874 -0.30564 19 2PY 0.01921 0.13817 0.16777 0.15291 0.34110 20 2PZ -0.00828 -0.00634 0.02881 -0.03923 0.00429 21 3S -0.17743 -0.46361 1.24110 3.34640 -0.08850 22 3PX 0.01543 -0.09401 -1.03922 1.40944 0.45652 23 3PY 0.13492 0.15677 1.81260 2.40380 -0.45853 24 3PZ 0.02473 -0.00389 0.13887 -0.12455 0.01648 25 4XX 0.00128 -0.00071 0.01575 0.00264 0.02814 26 4YY -0.00226 0.00199 -0.01439 -0.03293 0.07845 27 4ZZ -0.00467 -0.00117 -0.01059 0.01511 -0.03008 28 4XY -0.00242 -0.01785 0.00566 -0.00295 -0.00653 29 4XZ -0.00357 0.00243 -0.00473 0.00507 -0.01177 30 4YZ -0.00785 0.00174 -0.00079 0.00022 0.00312 31 3 C 1S 0.00335 0.03900 0.00421 0.11513 0.01420 32 2S -0.00228 -0.09544 0.01419 -0.09254 0.25015 33 2PX 0.00961 -0.05138 0.19584 -0.25874 -0.30564 34 2PY -0.01921 -0.13817 0.16777 0.15291 -0.34110 35 2PZ -0.00828 -0.00634 -0.02881 0.03923 0.00429 36 3S -0.17745 -0.46361 -1.24110 -3.34640 -0.08850 37 3PX 0.01546 -0.09401 1.03922 -1.40944 0.45652 38 3PY -0.13493 -0.15677 1.81260 2.40380 0.45853 39 3PZ 0.02473 -0.00389 -0.13887 0.12455 0.01648 40 4XX 0.00128 -0.00071 -0.01575 -0.00264 0.02814 41 4YY -0.00226 0.00199 0.01439 0.03293 0.07845 42 4ZZ -0.00467 -0.00117 0.01059 -0.01511 -0.03008 43 4XY 0.00242 0.01785 0.00566 -0.00295 0.00653 44 4XZ -0.00357 0.00243 0.00473 -0.00507 -0.01177 45 4YZ 0.00785 -0.00174 -0.00079 0.00022 -0.00312 46 4 H 1S -0.06184 0.04904 0.00000 0.00000 -0.05553 47 2S -1.42844 -0.50690 0.00000 0.00000 -0.13398 48 5 H 1S 0.00596 -0.04761 0.06639 -0.12520 0.17602 49 2S 0.18119 0.34519 0.11972 1.25363 -0.00238 50 6 H 1S 0.00596 -0.04761 -0.06639 0.12520 0.17602 51 2S 0.18123 0.34519 -0.11972 -1.25363 -0.00238 52 7 H 1S 0.05501 0.05060 0.00000 0.00000 -0.07115 53 2S 1.52195 0.09725 0.00000 0.00000 -0.08476 54 8 O 1S -0.02243 0.04054 0.02881 -0.03847 -0.01635 55 2S 0.02425 -0.04310 -0.05433 0.02052 -0.01709 56 2PX 0.00325 -0.22330 0.27434 -0.20760 -0.11895 57 2PY -0.07493 0.24318 -0.07964 -0.00212 0.04349 58 2PZ 0.09574 0.01806 0.01156 -0.00888 -0.02824 59 3S 0.33634 -0.61800 -0.41263 0.96206 0.42799 60 3PX -0.01726 -0.39995 0.70922 -0.35132 0.06561 61 3PY -0.16085 0.51044 -0.16375 -0.36264 -0.35259 62 3PZ 0.21014 0.01820 0.00689 0.04903 0.00755 63 4XX -0.00443 0.00337 -0.00261 -0.01163 -0.05197 64 4YY -0.00773 0.01712 0.01598 0.00419 0.05941 65 4ZZ -0.01368 0.02670 0.00520 -0.03531 -0.04808 66 4XY 0.00235 -0.01047 -0.02302 -0.04140 -0.04190 67 4XZ -0.00402 -0.00341 -0.00008 0.00642 0.01005 68 4YZ 0.01077 0.00274 -0.00048 -0.00680 -0.00608 69 9 O 1S -0.02243 0.04054 -0.02881 0.03847 -0.01635 70 2S 0.02425 -0.04310 0.05433 -0.02052 -0.01709 71 2PX 0.00325 -0.22330 -0.27434 0.20760 -0.11895 72 2PY 0.07493 -0.24318 -0.07964 -0.00212 -0.04349 73 2PZ 0.09574 0.01806 -0.01156 0.00888 -0.02824 74 3S 0.33636 -0.61800 0.41263 -0.96206 0.42799 75 3PX -0.01726 -0.39995 -0.70922 0.35132 0.06561 76 3PY 0.16085 -0.51044 -0.16375 -0.36264 0.35259 77 3PZ 0.21015 0.01820 -0.00689 -0.04903 0.00755 78 4XX -0.00443 0.00337 0.00261 0.01163 -0.05197 79 4YY -0.00773 0.01712 -0.01598 -0.00419 0.05941 80 4ZZ -0.01368 0.02670 -0.00520 0.03531 -0.04808 81 4XY -0.00235 0.01047 -0.02302 -0.04140 0.04190 82 4XZ -0.00402 -0.00341 0.00008 -0.00642 0.01005 83 4YZ -0.01077 -0.00274 -0.00048 -0.00680 0.00608 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53324 0.54518 0.58043 0.60432 1 1 C 1S -0.01488 -0.02615 0.00000 0.01095 0.00000 2 2S 0.22167 0.25616 0.00000 -0.00143 0.00000 3 2PX -0.31722 -0.59907 0.00000 -0.07771 0.00000 4 2PY 0.00000 0.00000 -0.85090 0.00000 -0.10044 5 2PZ -0.27416 -0.05594 0.00000 -0.10033 0.00000 6 3S -0.39449 -0.45087 0.00000 -0.04790 0.00000 7 3PX 0.73079 1.26009 0.00000 0.67146 0.00000 8 3PY 0.00000 0.00000 1.46740 0.00000 0.20993 9 3PZ 0.66281 0.01414 0.00000 0.40394 0.00000 10 4XX 0.01562 -0.00241 0.00000 0.04567 0.00000 11 4YY -0.01952 -0.04066 0.00000 0.02145 0.00000 12 4ZZ -0.01613 -0.00788 0.00000 -0.05208 0.00000 13 4XY 0.00000 0.00000 -0.07761 0.00000 0.03491 14 4XZ -0.03627 0.02868 0.00000 -0.00018 0.00000 15 4YZ 0.00000 0.00000 -0.01465 0.00000 -0.01800 16 2 C 1S -0.02064 -0.03064 -0.06288 -0.01917 -0.04426 17 2S -0.06106 0.02919 0.11619 -0.65852 -0.27227 18 2PX 0.11533 0.23925 0.15076 -0.21685 -0.50558 19 2PY -0.15396 -0.22681 0.09121 0.05485 0.48541 20 2PZ -0.54507 0.37188 0.09349 0.11133 0.05942 21 3S -0.02524 -0.23340 1.51097 1.15471 1.36251 22 3PX -0.07775 -0.17748 0.36477 0.53290 1.37049 23 3PY 0.29191 0.47896 1.17603 -0.21485 -0.03792 24 3PZ 0.52343 -0.32921 -0.17771 -0.13701 -0.15330 25 4XX -0.03450 -0.03561 -0.02618 -0.04377 0.04728 26 4YY -0.01517 -0.00402 -0.01413 -0.07642 -0.11088 27 4ZZ 0.01133 0.00831 0.02377 0.01100 0.01626 28 4XY 0.01216 0.02405 -0.02201 -0.09970 -0.01202 29 4XZ -0.00894 0.01140 0.00407 0.00633 -0.00487 30 4YZ -0.02813 0.02397 0.00065 0.01795 0.00128 31 3 C 1S -0.02064 -0.03064 0.06288 -0.01917 0.04426 32 2S -0.06106 0.02919 -0.11619 -0.65852 0.27227 33 2PX 0.11533 0.23925 -0.15076 -0.21685 0.50558 34 2PY 0.15396 0.22681 0.09121 -0.05485 0.48541 35 2PZ -0.54507 0.37188 -0.09349 0.11133 -0.05942 36 3S -0.02524 -0.23340 -1.51097 1.15471 -1.36251 37 3PX -0.07775 -0.17748 -0.36477 0.53290 -1.37049 38 3PY -0.29191 -0.47896 1.17603 0.21485 -0.03792 39 3PZ 0.52343 -0.32921 0.17771 -0.13701 0.15330 40 4XX -0.03450 -0.03561 0.02618 -0.04377 -0.04728 41 4YY -0.01517 -0.00402 0.01413 -0.07642 0.11088 42 4ZZ 0.01133 0.00831 -0.02377 0.01100 -0.01626 43 4XY -0.01216 -0.02405 -0.02201 0.09970 -0.01202 44 4XZ -0.00894 0.01140 -0.00407 0.00633 0.00487 45 4YZ 0.02813 -0.02397 0.00065 -0.01795 0.00128 46 4 H 1S 0.04892 -0.21253 0.00000 -0.06321 0.00000 47 2S -0.01972 -0.20783 0.00000 -0.14355 0.00000 48 5 H 1S -0.09414 -0.09949 -0.14673 -0.39194 -0.23110 49 2S 0.11897 0.20884 0.59490 0.22582 0.35117 50 6 H 1S -0.09414 -0.09949 0.14673 -0.39194 0.23110 51 2S 0.11897 0.20884 -0.59490 0.22583 -0.35117 52 7 H 1S -0.23095 -0.02376 0.00000 -0.28562 0.00000 53 2S -0.21894 -0.08231 0.00000 -0.18760 0.00000 54 8 O 1S 0.00199 0.00462 -0.01107 0.01137 -0.00719 55 2S -0.12877 -0.22883 0.12040 -0.01237 0.00923 56 2PX 0.03280 0.02950 -0.02646 -0.07708 0.14164 57 2PY 0.13249 0.22625 -0.27669 -0.22066 0.12928 58 2PZ -0.12672 0.01858 0.02022 -0.01360 -0.01046 59 3S 0.55135 0.84984 -0.44023 -0.36676 0.67846 60 3PX -0.02491 -0.08488 -0.29619 0.26728 -0.30258 61 3PY -0.16234 -0.22576 0.01631 0.12021 -0.15572 62 3PZ -0.11675 0.09330 -0.05571 -0.05481 0.02196 63 4XX 0.00247 -0.01891 -0.03047 -0.05199 0.10969 64 4YY 0.00176 -0.00519 0.00728 -0.00681 -0.01507 65 4ZZ -0.06655 -0.10187 0.04602 0.03607 -0.03967 66 4XY -0.00630 -0.00983 0.06231 -0.04370 0.04109 67 4XZ 0.01845 -0.01508 -0.00841 0.01496 -0.01824 68 4YZ -0.00185 -0.01262 0.02281 0.00161 0.00042 69 9 O 1S 0.00199 0.00462 0.01107 0.01137 0.00719 70 2S -0.12876 -0.22883 -0.12040 -0.01237 -0.00923 71 2PX 0.03280 0.02950 0.02646 -0.07708 -0.14164 72 2PY -0.13249 -0.22625 -0.27669 0.22066 0.12928 73 2PZ -0.12672 0.01858 -0.02022 -0.01360 0.01046 74 3S 0.55135 0.84984 0.44023 -0.36676 -0.67846 75 3PX -0.02491 -0.08488 0.29619 0.26728 0.30258 76 3PY 0.16234 0.22576 0.01631 -0.12021 -0.15572 77 3PZ -0.11675 0.09330 0.05571 -0.05481 -0.02196 78 4XX 0.00247 -0.01891 0.03047 -0.05198 -0.10969 79 4YY 0.00176 -0.00519 -0.00728 -0.00681 0.01507 80 4ZZ -0.06655 -0.10187 -0.04602 0.03607 0.03967 81 4XY 0.00630 0.00983 0.06231 0.04370 0.04109 82 4XZ 0.01845 -0.01508 0.00841 0.01496 0.01824 83 4YZ 0.00185 0.01262 0.02281 -0.00161 0.00042 36 37 38 39 40 V V V V V Eigenvalues -- 0.62295 0.66866 0.72946 0.80966 0.82784 1 1 C 1S 0.00000 0.01118 0.01751 -0.06135 0.00000 2 2S 0.00000 -0.02839 0.34266 -0.08886 0.00000 3 2PX 0.00000 0.16153 0.05749 0.30775 0.00000 4 2PY -0.11742 0.00000 0.00000 0.00000 -0.03721 5 2PZ 0.00000 -0.56659 -0.37700 -0.59667 0.00000 6 3S 0.00000 -0.02928 -0.68085 0.39578 0.00000 7 3PX 0.00000 -0.50557 -0.93953 -0.66352 0.00000 8 3PY 0.20659 0.00000 0.00000 0.00000 0.12227 9 3PZ 0.00000 1.61554 0.82856 1.29763 0.00000 10 4XX 0.00000 0.05996 -0.06715 -0.07998 0.00000 11 4YY 0.00000 -0.03241 0.09157 0.02642 0.00000 12 4ZZ 0.00000 -0.02140 0.05838 -0.02264 0.00000 13 4XY -0.00958 0.00000 0.00000 0.00000 0.02557 14 4XZ 0.00000 -0.09847 0.01803 0.10283 0.00000 15 4YZ -0.00104 0.00000 0.00000 0.00000 -0.01013 16 2 C 1S -0.00900 0.01015 0.00148 0.02341 -0.00635 17 2S 0.01102 -0.05467 0.27317 0.07554 0.02450 18 2PX -0.04155 -0.03522 0.32277 0.09916 -0.53858 19 2PY 0.04509 -0.05305 0.25762 0.03149 -0.66492 20 2PZ -0.74416 0.24658 0.04111 -0.00731 0.01398 21 3S 0.07567 -0.08053 0.22124 -0.07383 2.15295 22 3PX 0.05959 0.04254 -0.84481 -0.18009 2.65858 23 3PY 0.02225 0.16819 -0.91087 -0.03438 3.01419 24 3PZ 1.24880 -0.34706 -0.06380 -0.04320 -0.13865 25 4XX -0.01184 0.02481 -0.05864 0.07994 -0.01617 26 4YY -0.01145 -0.01503 0.05984 0.00316 0.14549 27 4ZZ 0.01002 -0.00412 -0.00009 -0.03178 -0.01307 28 4XY -0.00156 0.05397 -0.04045 -0.00277 -0.02276 29 4XZ -0.02086 0.04105 0.02552 0.01952 -0.00101 30 4YZ 0.01600 0.04733 0.01797 0.01479 0.00241 31 3 C 1S 0.00900 0.01015 0.00148 0.02341 0.00635 32 2S -0.01102 -0.05467 0.27317 0.07554 -0.02450 33 2PX 0.04155 -0.03522 0.32277 0.09916 0.53858 34 2PY 0.04509 0.05305 -0.25762 -0.03149 -0.66492 35 2PZ 0.74416 0.24658 0.04111 -0.00731 -0.01398 36 3S -0.07567 -0.08053 0.22124 -0.07383 -2.15295 37 3PX -0.05959 0.04254 -0.84481 -0.18009 -2.65858 38 3PY 0.02225 -0.16819 0.91088 0.03438 3.01419 39 3PZ -1.24880 -0.34705 -0.06380 -0.04320 0.13865 40 4XX 0.01184 0.02481 -0.05864 0.07994 0.01617 41 4YY 0.01145 -0.01503 0.05984 0.00316 -0.14549 42 4ZZ -0.01002 -0.00412 -0.00009 -0.03178 0.01307 43 4XY -0.00156 -0.05397 0.04045 0.00277 -0.02276 44 4XZ 0.02086 0.04105 0.02552 0.01952 0.00101 45 4YZ 0.01600 -0.04733 -0.01797 -0.01479 0.00241 46 4 H 1S 0.00000 0.47328 0.07966 -0.83179 0.00000 47 2S 0.00000 0.47183 1.06208 1.41341 0.00000 48 5 H 1S -0.04119 0.21565 -0.31628 0.16959 -0.22083 49 2S 0.03426 -0.08271 -0.53753 -0.21504 2.23573 50 6 H 1S 0.04119 0.21565 -0.31628 0.16959 0.22083 51 2S -0.03426 -0.08271 -0.53753 -0.21504 -2.23573 52 7 H 1S 0.00000 -0.24677 0.33562 -0.04730 0.00000 53 2S 0.00000 -0.50316 -0.29572 -0.87177 0.00000 54 8 O 1S -0.00042 -0.00515 -0.00050 0.00623 -0.00632 55 2S 0.01621 0.10128 0.09088 -0.21545 -0.08099 56 2PX -0.00941 0.03359 0.17481 -0.27849 0.03152 57 2PY -0.04056 0.07275 -0.12727 -0.09470 0.03183 58 2PZ 0.07223 -0.21110 -0.09003 0.01719 0.00598 59 3S -0.10398 -0.14756 0.04034 0.21545 0.82430 60 3PX -0.00240 0.01784 -0.13195 0.26418 -0.19745 61 3PY 0.02712 -0.00357 -0.11243 0.19183 -0.29123 62 3PZ 0.10507 -0.04309 -0.01473 -0.16350 0.02586 63 4XX -0.01003 0.00790 0.09923 -0.04573 -0.01813 64 4YY -0.00123 0.04270 0.00224 -0.09107 0.02485 65 4ZZ 0.01237 0.03650 -0.01132 -0.06895 -0.05128 66 4XY 0.00394 0.01506 -0.03754 0.00394 0.06509 67 4XZ -0.03175 0.00069 -0.02100 -0.02352 -0.00444 68 4YZ -0.02949 -0.02707 -0.00167 0.02833 -0.00618 69 9 O 1S 0.00042 -0.00515 -0.00050 0.00623 0.00632 70 2S -0.01621 0.10128 0.09088 -0.21545 0.08099 71 2PX 0.00941 0.03359 0.17481 -0.27849 -0.03152 72 2PY -0.04056 -0.07275 0.12727 0.09470 0.03183 73 2PZ -0.07223 -0.21110 -0.09003 0.01719 -0.00598 74 3S 0.10398 -0.14756 0.04034 0.21545 -0.82430 75 3PX 0.00240 0.01784 -0.13195 0.26418 0.19745 76 3PY 0.02712 0.00357 0.11243 -0.19183 -0.29123 77 3PZ -0.10507 -0.04309 -0.01473 -0.16350 -0.02586 78 4XX 0.01003 0.00790 0.09923 -0.04573 0.01813 79 4YY 0.00123 0.04270 0.00224 -0.09107 -0.02485 80 4ZZ -0.01237 0.03650 -0.01132 -0.06895 0.05128 81 4XY 0.00394 -0.01506 0.03754 -0.00394 0.06509 82 4XZ 0.03175 0.00069 -0.02100 -0.02352 0.00444 83 4YZ -0.02949 0.02707 0.00167 -0.02833 -0.00618 41 42 43 44 45 V V V V V Eigenvalues -- 0.83258 0.86841 0.89891 0.96005 1.00705 1 1 C 1S -0.04745 -0.00779 -0.00227 0.00000 0.00000 2 2S 0.30505 -0.04240 -1.18802 0.00000 0.00000 3 2PX 0.10113 -0.05381 -0.52531 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.15626 -0.20313 5 2PZ 0.53319 0.11429 -0.05705 0.00000 0.00000 6 3S -0.49135 -0.03263 3.12834 0.00000 0.00000 7 3PX -0.52107 0.26751 0.40050 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.45438 0.74960 9 3PZ -1.02604 -0.16561 -0.00743 0.00000 0.00000 10 4XX -0.00944 0.04725 -0.02254 0.00000 0.00000 11 4YY 0.09518 -0.04512 -0.07211 0.00000 0.00000 12 4ZZ -0.09142 -0.03432 0.00469 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01200 0.02767 14 4XZ -0.12753 0.01434 -0.03922 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09386 -0.05544 16 2 C 1S 0.01307 0.01287 0.01299 0.00856 0.01373 17 2S 0.29145 -0.79431 0.15658 -0.00104 0.56378 18 2PX 0.20595 0.37622 0.14085 0.05633 -0.03300 19 2PY 0.08272 0.39443 0.02148 -0.05349 0.09244 20 2PZ 0.04664 -0.02558 -0.02137 -0.07355 0.00348 21 3S -0.24285 1.86031 -0.17475 0.82002 -0.58731 22 3PX -0.45976 -0.89752 -0.25971 0.46912 1.55711 23 3PY -0.22383 -1.04900 0.00507 0.61647 0.58201 24 3PZ -0.06543 0.08382 0.00720 0.36784 -0.25508 25 4XX 0.03534 -0.01504 0.08193 0.07621 0.15199 26 4YY 0.04090 -0.03561 0.01171 0.01959 0.01258 27 4ZZ -0.03328 -0.06256 -0.03910 -0.03146 -0.02506 28 4XY -0.01467 0.12524 0.00837 -0.00145 0.06463 29 4XZ -0.00534 -0.01702 0.00240 -0.00917 -0.00825 30 4YZ 0.01500 -0.01574 0.00427 -0.00997 0.00163 31 3 C 1S 0.01307 0.01287 0.01299 -0.00856 -0.01373 32 2S 0.29145 -0.79431 0.15658 0.00104 -0.56378 33 2PX 0.20595 0.37622 0.14085 -0.05633 0.03300 34 2PY -0.08272 -0.39443 -0.02148 -0.05349 0.09244 35 2PZ 0.04664 -0.02558 -0.02137 0.07355 -0.00348 36 3S -0.24285 1.86031 -0.17475 -0.82002 0.58731 37 3PX -0.45976 -0.89752 -0.25971 -0.46912 -1.55711 38 3PY 0.22383 1.04900 -0.00507 0.61647 0.58201 39 3PZ -0.06543 0.08382 0.00720 -0.36784 0.25508 40 4XX 0.03534 -0.01504 0.08193 -0.07621 -0.15199 41 4YY 0.04090 -0.03561 0.01171 -0.01959 -0.01258 42 4ZZ -0.03328 -0.06256 -0.03910 0.03146 0.02506 43 4XY 0.01467 -0.12524 -0.00837 -0.00145 0.06463 44 4XZ -0.00534 -0.01702 0.00240 0.00917 0.00825 45 4YZ -0.01500 0.01574 -0.00427 -0.00997 0.00163 46 4 H 1S 0.07601 0.00130 0.46111 0.00000 0.00000 47 2S -0.31142 -0.19640 -1.33351 0.00000 0.00000 48 5 H 1S 0.00133 0.37900 0.04420 0.14774 0.51489 49 2S -0.24454 -1.73970 -0.16209 0.17268 0.69414 50 6 H 1S 0.00133 0.37900 0.04420 -0.14774 -0.51489 51 2S -0.24454 -1.73970 -0.16209 -0.17268 -0.69414 52 7 H 1S -0.85491 -0.03825 0.32476 0.00000 0.00000 53 2S 1.60215 0.10436 -1.05055 0.00000 0.00000 54 8 O 1S 0.00504 -0.01259 0.00274 -0.00365 -0.00780 55 2S -0.18256 -0.04618 -0.23877 0.24184 0.26632 56 2PX -0.12659 0.01041 -0.09153 0.17272 0.15094 57 2PY -0.12028 0.08284 -0.30964 0.14463 0.18744 58 2PZ -0.20058 0.05230 -0.05682 -0.57063 0.27484 59 3S 0.34422 0.24967 0.15850 -0.33860 -0.23381 60 3PX 0.06001 -0.00558 -0.04000 -0.40536 -0.52355 61 3PY 0.13035 -0.36960 0.51192 -0.30838 -0.43742 62 3PZ 0.27433 -0.02789 0.03246 0.74076 -0.35404 63 4XX -0.00379 -0.06653 -0.09796 0.09020 0.12788 64 4YY -0.09716 0.04629 -0.07671 0.05858 0.01089 65 4ZZ -0.05767 -0.02468 -0.08007 0.08681 0.09101 66 4XY -0.00040 0.02513 0.06141 -0.00178 -0.05107 67 4XZ 0.02844 0.00956 -0.01135 0.04306 -0.02047 68 4YZ -0.05021 -0.00076 -0.00507 0.01313 0.00968 69 9 O 1S 0.00504 -0.01259 0.00274 0.00365 0.00780 70 2S -0.18256 -0.04618 -0.23877 -0.24184 -0.26632 71 2PX -0.12659 0.01041 -0.09153 -0.17272 -0.15094 72 2PY 0.12028 -0.08284 0.30964 0.14463 0.18744 73 2PZ -0.20058 0.05230 -0.05682 0.57063 -0.27484 74 3S 0.34422 0.24967 0.15850 0.33860 0.23381 75 3PX 0.06001 -0.00558 -0.04000 0.40536 0.52355 76 3PY -0.13035 0.36960 -0.51192 -0.30838 -0.43742 77 3PZ 0.27432 -0.02789 0.03246 -0.74076 0.35404 78 4XX -0.00379 -0.06653 -0.09796 -0.09020 -0.12788 79 4YY -0.09716 0.04629 -0.07671 -0.05858 -0.01089 80 4ZZ -0.05767 -0.02468 -0.08007 -0.08681 -0.09101 81 4XY 0.00040 -0.02513 -0.06141 -0.00178 -0.05107 82 4XZ 0.02844 0.00956 -0.01134 -0.04306 0.02047 83 4YZ 0.05021 0.00076 0.00507 0.01313 0.00968 46 47 48 49 50 V V V V V Eigenvalues -- 1.03438 1.05746 1.05964 1.15370 1.21343 1 1 C 1S 0.00000 0.02089 0.00000 -0.04275 -0.09073 2 2S 0.00000 0.38918 0.00000 -0.67077 -1.41114 3 2PX 0.00000 0.00084 0.00000 -0.13740 0.16141 4 2PY -0.10871 0.00000 0.11993 0.00000 0.00000 5 2PZ 0.00000 -0.13384 0.00000 -0.04427 -0.06260 6 3S 0.00000 -0.45389 0.00000 1.22622 3.71716 7 3PX 0.00000 -0.37918 0.00000 0.01232 -0.25697 8 3PY 0.67758 0.00000 0.09504 0.00000 0.00000 9 3PZ 0.00000 0.91648 0.00000 0.51058 0.34010 10 4XX 0.00000 0.10989 0.00000 -0.29449 -0.01562 11 4YY 0.00000 0.09090 0.00000 0.04311 -0.03729 12 4ZZ 0.00000 -0.08443 0.00000 0.06988 -0.08675 13 4XY 0.02140 0.00000 -0.11218 0.00000 0.00000 14 4XZ 0.00000 -0.09257 0.00000 -0.18172 0.01864 15 4YZ -0.07703 0.00000 -0.04042 0.00000 0.00000 16 2 C 1S -0.02452 0.00445 -0.00705 0.00764 0.01489 17 2S -1.32976 0.16307 -0.03965 -0.00077 0.27944 18 2PX 0.18339 0.05100 -0.17385 0.11291 -0.11408 19 2PY -0.23634 -0.03268 0.17275 0.09226 0.11109 20 2PZ -0.01729 0.00179 -0.00415 -0.00340 0.00299 21 3S 6.01884 -0.43013 0.52296 0.79846 -0.97005 22 3PX 0.70894 -0.09492 2.18768 0.05690 -0.85420 23 3PY 2.65838 0.22127 0.15968 -0.65243 -0.23505 24 3PZ -0.13265 0.13082 -0.07661 -0.00116 0.06432 25 4XX -0.07360 0.01579 0.00760 -0.02600 -0.03808 26 4YY 0.04314 0.01314 -0.00010 -0.00068 0.08587 27 4ZZ -0.06351 -0.01237 0.00077 0.03737 -0.08089 28 4XY 0.00849 0.03340 0.04444 -0.12550 0.06266 29 4XZ 0.00831 -0.06531 0.00760 -0.01567 0.03525 30 4YZ 0.00370 0.10628 -0.00357 0.08942 0.04040 31 3 C 1S 0.02452 0.00445 0.00705 0.00764 0.01489 32 2S 1.32976 0.16307 0.03965 -0.00077 0.27944 33 2PX -0.18339 0.05100 0.17385 0.11291 -0.11408 34 2PY -0.23634 0.03268 0.17275 -0.09226 -0.11109 35 2PZ 0.01729 0.00179 0.00415 -0.00340 0.00299 36 3S -6.01884 -0.43013 -0.52295 0.79846 -0.97005 37 3PX -0.70894 -0.09493 -2.18768 0.05690 -0.85420 38 3PY 2.65838 -0.22127 0.15969 0.65243 0.23505 39 3PZ 0.13265 0.13082 0.07661 -0.00116 0.06432 40 4XX 0.07360 0.01579 -0.00760 -0.02600 -0.03808 41 4YY -0.04314 0.01314 0.00010 -0.00068 0.08587 42 4ZZ 0.06351 -0.01237 -0.00077 0.03737 -0.08089 43 4XY 0.00849 -0.03340 0.04444 0.12550 -0.06266 44 4XZ -0.00831 -0.06531 -0.00760 -0.01567 0.03525 45 4YZ 0.00370 -0.10628 -0.00357 -0.08942 -0.04040 46 4 H 1S 0.00000 0.19078 0.00000 0.15762 -0.32344 47 2S 0.00000 0.44188 0.00000 -0.33196 -0.38441 48 5 H 1S 0.24712 0.05661 0.52106 -0.06604 -0.18540 49 2S -0.06719 0.07304 0.51948 -0.25834 -0.19430 50 6 H 1S -0.24712 0.05660 -0.52106 -0.06604 -0.18540 51 2S 0.06719 0.07304 -0.51948 -0.25834 -0.19430 52 7 H 1S 0.00000 -0.18659 0.00000 -0.09762 -0.44340 53 2S 0.00000 0.01077 0.00000 -0.49080 -0.69668 54 8 O 1S 0.00357 -0.00185 -0.01061 0.02678 -0.01794 55 2S 0.26525 -0.14208 -0.22092 0.38796 -0.31818 56 2PX 0.11394 0.10260 0.03835 -0.29380 0.35537 57 2PY 0.03199 -0.16585 -0.45142 0.26902 0.17669 58 2PZ 0.12750 0.52972 -0.11855 0.17309 0.03236 59 3S -0.04380 0.40898 1.23157 -1.22439 0.61219 60 3PX -0.55059 -0.20910 -0.45551 0.67828 -1.19292 61 3PY -0.24196 0.28631 0.60038 -0.40133 -0.26073 62 3PZ -0.15880 -0.87401 0.19682 -0.36850 -0.10482 63 4XX 0.15785 -0.04378 -0.03399 0.24631 -0.11441 64 4YY 0.11779 -0.02579 -0.00626 -0.06345 -0.14585 65 4ZZ -0.02219 -0.07457 -0.17379 0.19452 0.01195 66 4XY 0.03200 0.00601 0.00605 -0.03320 0.00167 67 4XZ -0.03128 0.07096 -0.00458 0.04458 -0.00207 68 4YZ 0.00975 -0.09682 0.01043 -0.05282 0.01728 69 9 O 1S -0.00357 -0.00185 0.01061 0.02678 -0.01794 70 2S -0.26525 -0.14207 0.22092 0.38796 -0.31818 71 2PX -0.11394 0.10260 -0.03835 -0.29380 0.35537 72 2PY 0.03199 0.16585 -0.45142 -0.26902 -0.17669 73 2PZ -0.12750 0.52972 0.11855 0.17309 0.03236 74 3S 0.04380 0.40897 -1.23157 -1.22439 0.61219 75 3PX 0.55059 -0.20909 0.45551 0.67828 -1.19292 76 3PY -0.24196 -0.28630 0.60038 0.40133 0.26073 77 3PZ 0.15881 -0.87402 -0.19681 -0.36850 -0.10482 78 4XX -0.15785 -0.04378 0.03399 0.24631 -0.11441 79 4YY -0.11779 -0.02579 0.00626 -0.06345 -0.14585 80 4ZZ 0.02219 -0.07456 0.17379 0.19452 0.01195 81 4XY 0.03200 -0.00601 0.00605 0.03320 -0.00167 82 4XZ 0.03128 0.07096 0.00458 0.04458 -0.00207 83 4YZ 0.00975 0.09682 0.01043 0.05282 -0.01728 51 52 53 54 55 V V V V V Eigenvalues -- 1.28694 1.39387 1.44126 1.45456 1.51819 1 1 C 1S 0.00000 -0.00458 -0.00994 0.00000 -0.02089 2 2S 0.00000 0.01363 -0.15615 0.00000 -0.26955 3 2PX 0.00000 -0.03175 -0.15686 0.00000 -0.27270 4 2PY -0.16444 0.00000 0.00000 -0.08129 0.00000 5 2PZ 0.00000 0.03366 0.12538 0.00000 -0.06668 6 3S 0.00000 0.16566 1.40526 0.00000 2.35014 7 3PX 0.00000 0.05727 0.00064 0.00000 -0.07338 8 3PY -1.07946 0.00000 0.00000 -0.55869 0.00000 9 3PZ 0.00000 0.08586 -0.97672 0.00000 -0.16293 10 4XX 0.00000 0.14855 -0.00812 0.00000 -0.31761 11 4YY 0.00000 -0.08060 0.09312 0.00000 0.34614 12 4ZZ 0.00000 -0.05350 -0.04937 0.00000 0.00954 13 4XY 0.21530 0.00000 0.00000 0.00286 0.00000 14 4XZ 0.00000 -0.08722 0.07082 0.00000 -0.05440 15 4YZ -0.24394 0.00000 0.00000 0.49999 0.00000 16 2 C 1S -0.01140 -0.00033 -0.00411 -0.01258 0.00044 17 2S 0.04375 0.01800 -0.12454 -0.07568 -0.14068 18 2PX -0.03313 0.04266 0.01087 -0.06110 0.04262 19 2PY 0.05153 0.00900 -0.06038 0.07712 -0.10015 20 2PZ 0.01600 -0.03525 -0.17005 -0.04436 0.06148 21 3S -0.14575 0.20208 -0.07065 0.51452 -0.73852 22 3PX -0.32466 0.03061 0.29158 -0.02305 0.33273 23 3PY 1.14317 -0.12972 0.43101 1.13366 1.03132 24 3PZ 0.26194 0.06445 0.02017 -0.08103 -0.01974 25 4XX -0.08963 0.07968 -0.03073 -0.03018 -0.19434 26 4YY 0.01244 -0.00031 -0.00696 0.02629 0.03083 27 4ZZ 0.02562 -0.07060 0.02326 -0.02195 0.10643 28 4XY 0.08638 -0.04115 0.01474 0.01895 -0.10387 29 4XZ -0.05958 0.40702 0.23823 0.21273 -0.01779 30 4YZ 0.01562 -0.17023 0.49182 -0.04506 -0.23211 31 3 C 1S 0.01140 -0.00033 -0.00411 0.01258 0.00044 32 2S -0.04375 0.01800 -0.12454 0.07568 -0.14068 33 2PX 0.03313 0.04266 0.01087 0.06110 0.04262 34 2PY 0.05153 -0.00900 0.06038 0.07712 0.10015 35 2PZ -0.01600 -0.03525 -0.17005 0.04436 0.06148 36 3S 0.14575 0.20208 -0.07065 -0.51452 -0.73852 37 3PX 0.32466 0.03061 0.29158 0.02305 0.33273 38 3PY 1.14317 0.12972 -0.43101 1.13366 -1.03132 39 3PZ -0.26194 0.06445 0.02017 0.08103 -0.01974 40 4XX 0.08963 0.07968 -0.03073 0.03018 -0.19434 41 4YY -0.01244 -0.00031 -0.00696 -0.02629 0.03083 42 4ZZ -0.02562 -0.07060 0.02326 0.02195 0.10643 43 4XY 0.08638 0.04115 -0.01474 0.01895 0.10387 44 4XZ 0.05958 0.40702 0.23823 -0.21273 -0.01779 45 4YZ 0.01562 0.17023 -0.49182 -0.04506 0.23211 46 4 H 1S 0.00000 -0.04188 -0.19884 0.00000 -0.13996 47 2S 0.00000 -0.12075 -0.54664 0.00000 -0.37305 48 5 H 1S 0.22318 -0.02990 0.18518 0.19322 0.50258 49 2S 0.24672 -0.05716 0.18993 0.26776 0.41165 50 6 H 1S -0.22318 -0.02990 0.18518 -0.19322 0.50258 51 2S -0.24672 -0.05716 0.18993 -0.26776 0.41165 52 7 H 1S 0.00000 -0.07188 0.03608 0.00000 -0.10763 53 2S 0.00000 0.04465 0.23357 0.00000 -0.31397 54 8 O 1S 0.00251 0.00903 0.02986 0.00605 0.03076 55 2S 0.16453 0.13299 0.38232 0.21869 0.29051 56 2PX -0.50382 -0.02089 0.06912 -0.24811 0.17686 57 2PY 0.07136 0.00499 -0.11849 0.00627 -0.20042 58 2PZ -0.11901 0.09964 -0.09815 0.05794 -0.01204 59 3S -0.30885 -0.35375 -1.21985 -0.37440 -1.04573 60 3PX 1.49583 0.11977 -0.30683 0.85665 -0.82789 61 3PY -0.36483 0.01969 0.58332 -0.17448 0.85824 62 3PZ 0.27390 -0.32829 0.25721 -0.12698 -0.03566 63 4XX 0.13760 -0.00436 0.16439 0.12051 0.21435 64 4YY -0.00832 0.04733 0.10109 0.01172 -0.10884 65 4ZZ -0.01507 0.07146 0.06122 0.02152 0.16756 66 4XY 0.02319 -0.00389 -0.07491 0.12837 -0.22744 67 4XZ -0.14466 -0.31057 -0.00245 0.31924 -0.00308 68 4YZ 0.11302 -0.22489 -0.04784 -0.16318 -0.00128 69 9 O 1S -0.00251 0.00903 0.02986 -0.00605 0.03076 70 2S -0.16453 0.13299 0.38232 -0.21869 0.29051 71 2PX 0.50382 -0.02089 0.06912 0.24811 0.17686 72 2PY 0.07136 -0.00499 0.11849 0.00627 0.20042 73 2PZ 0.11901 0.09964 -0.09815 -0.05794 -0.01204 74 3S 0.30885 -0.35375 -1.21985 0.37440 -1.04573 75 3PX -1.49583 0.11977 -0.30682 -0.85665 -0.82789 76 3PY -0.36483 -0.01969 -0.58332 -0.17449 -0.85824 77 3PZ -0.27390 -0.32829 0.25721 0.12698 -0.03566 78 4XX -0.13760 -0.00436 0.16439 -0.12051 0.21435 79 4YY 0.00832 0.04732 0.10109 -0.01172 -0.10884 80 4ZZ 0.01507 0.07146 0.06122 -0.02152 0.16756 81 4XY 0.02319 0.00389 0.07491 0.12837 0.22744 82 4XZ 0.14466 -0.31057 -0.00245 -0.31924 -0.00308 83 4YZ 0.11302 0.22489 0.04784 -0.16318 0.00128 56 57 58 59 60 V V V V V Eigenvalues -- 1.57128 1.68535 1.71650 1.86107 1.91139 1 1 C 1S 0.00000 0.00000 -0.06587 -0.01415 0.00000 2 2S 0.00000 0.00000 -0.93253 -0.19457 0.00000 3 2PX 0.00000 0.00000 -0.03537 -0.02594 0.00000 4 2PY -0.03730 -0.28925 0.00000 0.00000 -0.03587 5 2PZ 0.00000 0.00000 -0.03785 -0.05483 0.00000 6 3S 0.00000 0.00000 3.72734 0.79497 0.00000 7 3PX 0.00000 0.00000 -1.09086 0.10679 0.00000 8 3PY 0.03777 -0.62333 0.00000 0.00000 0.22842 9 3PZ 0.00000 0.00000 -0.14743 -0.66447 0.00000 10 4XX 0.00000 0.00000 0.20486 -0.23710 0.00000 11 4YY 0.00000 0.00000 0.09237 0.26526 0.00000 12 4ZZ 0.00000 0.00000 -0.27645 -0.02716 0.00000 13 4XY -0.09278 0.11300 0.00000 0.00000 -0.25586 14 4XZ 0.00000 0.00000 0.04622 -0.25305 0.00000 15 4YZ 0.26780 0.16144 0.00000 0.00000 0.03033 16 2 C 1S -0.00678 -0.03277 -0.00444 0.00846 -0.01233 17 2S -0.10004 -0.58650 -0.00328 0.18462 -0.10727 18 2PX -0.02035 0.01260 0.04997 -0.14682 -0.06893 19 2PY 0.02349 -0.05514 -0.05229 0.05664 0.27641 20 2PZ 0.10883 -0.00925 0.04946 0.00890 0.00741 21 3S 0.81264 5.05153 0.48679 -0.26210 1.88118 22 3PX 0.43432 2.85630 0.13322 -0.26010 0.98527 23 3PY 0.68897 2.48994 -0.20265 -0.13176 1.39249 24 3PZ -0.14464 -0.16995 -0.08110 0.02593 -0.00519 25 4XX -0.07632 0.02350 0.12836 0.01661 -0.05838 26 4YY 0.01221 0.01794 0.03492 -0.13001 0.07878 27 4ZZ 0.06673 0.04873 -0.20061 0.18748 -0.01489 28 4XY 0.01160 0.08049 -0.01175 0.50721 -0.21165 29 4XZ -0.36634 0.01714 -0.15055 0.02150 0.02996 30 4YZ -0.02536 0.02189 -0.10710 -0.06996 0.08688 31 3 C 1S 0.00678 0.03277 -0.00444 0.00846 0.01233 32 2S 0.10004 0.58650 -0.00328 0.18462 0.10727 33 2PX 0.02035 -0.01260 0.04997 -0.14682 0.06893 34 2PY 0.02349 -0.05514 0.05229 -0.05664 0.27641 35 2PZ -0.10883 0.00925 0.04946 0.00890 -0.00741 36 3S -0.81264 -5.05153 0.48679 -0.26210 -1.88118 37 3PX -0.43432 -2.85630 0.13322 -0.26010 -0.98527 38 3PY 0.68897 2.48994 0.20265 0.13177 1.39249 39 3PZ 0.14464 0.16995 -0.08110 0.02593 0.00519 40 4XX 0.07632 -0.02350 0.12836 0.01661 0.05838 41 4YY -0.01221 -0.01794 0.03492 -0.13001 -0.07878 42 4ZZ -0.06673 -0.04873 -0.20061 0.18748 0.01489 43 4XY 0.01160 0.08049 0.01175 -0.50721 -0.21165 44 4XZ 0.36634 -0.01714 -0.15055 0.02150 -0.02996 45 4YZ -0.02536 0.02189 0.10710 0.06996 0.08688 46 4 H 1S 0.00000 0.00000 -0.23997 -0.30590 0.00000 47 2S 0.00000 0.00000 -0.24769 -0.29429 0.00000 48 5 H 1S 0.12409 0.24169 -0.13948 -0.37137 0.36508 49 2S 0.24238 1.01623 -0.07848 0.04257 0.43237 50 6 H 1S -0.12409 -0.24169 -0.13948 -0.37137 -0.36508 51 2S -0.24238 -1.01623 -0.07848 0.04257 -0.43237 52 7 H 1S 0.00000 0.00000 -0.19062 0.21839 0.00000 53 2S 0.00000 0.00000 -0.34597 0.09428 0.00000 54 8 O 1S -0.00077 -0.07909 0.06337 -0.01492 0.00643 55 2S 0.02061 -1.16588 0.85453 0.14072 -0.22847 56 2PX -0.05082 0.00828 0.02991 -0.10289 -0.10150 57 2PY 0.02819 0.14743 -0.02681 -0.04796 0.27224 58 2PZ -0.03078 -0.02073 0.00080 -0.06301 0.00789 59 3S 0.10205 4.02214 -2.93900 -0.03935 0.57060 60 3PX 0.06526 -0.47241 -0.11019 -0.32159 -0.05107 61 3PY -0.11061 -1.02968 0.83694 0.06864 -0.51432 62 3PZ -0.11653 0.16306 -0.10300 0.20255 -0.01160 63 4XX -0.05591 -0.29767 0.35138 -0.07242 -0.45625 64 4YY -0.00853 -0.57165 0.43684 0.04865 0.44305 65 4ZZ 0.06835 0.02681 -0.20702 0.04507 -0.02405 66 4XY 0.01665 -0.03015 0.05168 -0.00897 0.24353 67 4XZ -0.23043 0.00808 0.01375 0.13498 -0.05158 68 4YZ -0.41904 0.08919 -0.04951 -0.25456 0.11816 69 9 O 1S 0.00077 0.07909 0.06337 -0.01492 -0.00643 70 2S -0.02061 1.16588 0.85453 0.14072 0.22847 71 2PX 0.05082 -0.00828 0.02991 -0.10289 0.10150 72 2PY 0.02819 0.14743 0.02681 0.04796 0.27224 73 2PZ 0.03078 0.02073 0.00080 -0.06301 -0.00789 74 3S -0.10205 -4.02213 -2.93900 -0.03935 -0.57060 75 3PX -0.06526 0.47241 -0.11019 -0.32159 0.05107 76 3PY -0.11061 -1.02968 -0.83694 -0.06865 -0.51432 77 3PZ 0.11653 -0.16306 -0.10300 0.20255 0.01160 78 4XX 0.05591 0.29767 0.35138 -0.07242 0.45625 79 4YY 0.00853 0.57164 0.43684 0.04865 -0.44305 80 4ZZ -0.06835 -0.02681 -0.20702 0.04507 0.02405 81 4XY 0.01665 -0.03015 -0.05168 0.00897 0.24353 82 4XZ 0.23043 -0.00808 0.01375 0.13498 0.05158 83 4YZ -0.41904 0.08919 0.04951 0.25456 0.11816 61 62 63 64 65 V V V V V Eigenvalues -- 1.93713 1.97943 1.99324 2.06413 2.14232 1 1 C 1S -0.05196 0.00000 -0.03846 -0.02841 -0.03555 2 2S -0.45102 0.00000 -0.05581 0.09829 -0.46970 3 2PX -0.01432 0.00000 -0.08713 -0.20143 -0.00624 4 2PY 0.00000 0.37174 0.00000 0.00000 0.00000 5 2PZ 0.01536 0.00000 -0.11880 0.05053 -0.01219 6 3S 1.88079 0.00000 1.18451 0.97915 1.38334 7 3PX -0.72271 0.00000 0.10054 0.07984 -0.89354 8 3PY 0.00000 -0.16628 0.00000 0.00000 0.00000 9 3PZ 0.63638 0.00000 -0.81504 0.60796 -0.00990 10 4XX 0.17011 0.00000 0.25383 -0.50247 0.21718 11 4YY -0.34685 0.00000 -0.39988 -0.02476 0.26927 12 4ZZ 0.18822 0.00000 0.19654 0.56215 -0.49099 13 4XY 0.00000 0.69793 0.00000 0.00000 0.00000 14 4XZ 0.23018 0.00000 -0.36948 0.14563 0.48045 15 4YZ 0.00000 0.15186 0.00000 0.00000 0.00000 16 2 C 1S 0.01719 -0.00363 0.00986 0.00640 0.04018 17 2S 0.39620 0.16380 0.12154 0.15651 0.40518 18 2PX 0.22368 0.07225 0.14885 -0.00567 0.13940 19 2PY -0.05049 0.15217 0.09902 0.17624 0.22131 20 2PZ 0.01018 0.01387 -0.02107 0.01815 0.03659 21 3S -0.16950 0.01267 -0.05392 -0.03585 -0.42566 22 3PX -0.43798 0.03575 -0.01009 0.07762 -0.40534 23 3PY -0.18185 0.01097 -0.10252 -0.18936 -0.42370 24 3PZ -0.01446 -0.01371 -0.05124 0.00471 0.06483 25 4XX -0.43588 -0.12201 -0.00099 0.38479 0.05947 26 4YY 0.13281 0.12671 -0.16455 -0.38881 -0.31280 27 4ZZ 0.29282 0.03580 0.22567 0.08650 0.39459 28 4XY 0.12021 -0.08698 -0.26756 0.03339 -0.17201 29 4XZ 0.02068 -0.05450 -0.17551 0.03605 0.22959 30 4YZ -0.02766 0.09916 0.03870 -0.00574 -0.10289 31 3 C 1S 0.01719 0.00363 0.00986 0.00640 0.04018 32 2S 0.39620 -0.16380 0.12154 0.15651 0.40518 33 2PX 0.22368 -0.07225 0.14885 -0.00567 0.13940 34 2PY 0.05049 0.15217 -0.09902 -0.17624 -0.22131 35 2PZ 0.01018 -0.01387 -0.02107 0.01815 0.03659 36 3S -0.16951 -0.01267 -0.05392 -0.03585 -0.42566 37 3PX -0.43798 -0.03575 -0.01009 0.07762 -0.40534 38 3PY 0.18185 0.01097 0.10252 0.18936 0.42370 39 3PZ -0.01446 0.01371 -0.05124 0.00471 0.06483 40 4XX -0.43588 0.12201 -0.00099 0.38479 0.05947 41 4YY 0.13281 -0.12671 -0.16455 -0.38881 -0.31280 42 4ZZ 0.29282 -0.03580 0.22567 0.08650 0.39459 43 4XY -0.12021 -0.08698 0.26756 -0.03339 0.17201 44 4XZ 0.02068 0.05450 -0.17551 0.03605 0.22959 45 4YZ 0.02766 0.09916 -0.03870 0.00574 0.10289 46 4 H 1S 0.02396 0.00000 -0.71766 0.08572 0.30223 47 2S 0.10871 0.00000 -0.26026 -0.02378 -0.02991 48 5 H 1S -0.04104 0.10235 0.24035 -0.02568 0.16035 49 2S -0.19460 -0.00827 -0.11871 -0.00848 -0.27203 50 6 H 1S -0.04104 -0.10235 0.24035 -0.02568 0.16035 51 2S -0.19460 0.00827 -0.11871 -0.00848 -0.27203 52 7 H 1S -0.56000 0.00000 0.06911 -0.64607 0.01329 53 2S -0.30066 0.00000 0.11476 -0.19529 -0.07203 54 8 O 1S -0.00186 -0.02011 0.01522 0.01245 0.02610 55 2S 0.50669 0.22609 0.26936 0.23676 -0.04697 56 2PX -0.18468 0.22217 0.18449 0.18593 -0.02350 57 2PY -0.13600 -0.20199 -0.07854 -0.06431 0.10900 58 2PZ 0.11031 0.04132 -0.10178 0.09230 0.00974 59 3S -0.97002 -0.10492 -0.76464 -0.63183 -0.36178 60 3PX 0.07321 -0.30581 -0.23224 -0.29926 -0.19378 61 3PY 0.32694 0.16673 0.29040 0.26321 0.09619 62 3PZ -0.27844 -0.06052 0.31371 -0.29190 -0.11439 63 4XX -0.10286 -0.10911 -0.08694 0.03209 0.01267 64 4YY 0.20111 -0.00763 0.03597 0.08648 0.03397 65 4ZZ 0.13756 0.16319 0.20696 -0.02578 0.02971 66 4XY 0.00426 0.30867 0.20393 0.08678 0.06877 67 4XZ -0.07210 -0.06217 0.06491 -0.12174 0.32105 68 4YZ 0.17996 0.08149 -0.27500 0.22018 -0.02702 69 9 O 1S -0.00186 0.02011 0.01522 0.01245 0.02610 70 2S 0.50669 -0.22609 0.26936 0.23676 -0.04697 71 2PX -0.18468 -0.22217 0.18449 0.18593 -0.02350 72 2PY 0.13600 -0.20199 0.07854 0.06431 -0.10900 73 2PZ 0.11031 -0.04132 -0.10178 0.09230 0.00974 74 3S -0.97002 0.10492 -0.76464 -0.63183 -0.36178 75 3PX 0.07321 0.30581 -0.23224 -0.29926 -0.19378 76 3PY -0.32694 0.16673 -0.29040 -0.26321 -0.09619 77 3PZ -0.27844 0.06052 0.31371 -0.29190 -0.11439 78 4XX -0.10286 0.10911 -0.08694 0.03209 0.01267 79 4YY 0.20111 0.00763 0.03597 0.08648 0.03397 80 4ZZ 0.13756 -0.16319 0.20697 -0.02578 0.02971 81 4XY -0.00426 0.30867 -0.20393 -0.08678 -0.06877 82 4XZ -0.07210 0.06218 0.06491 -0.12174 0.32105 83 4YZ -0.17996 0.08149 0.27500 -0.22018 0.02702 66 67 68 69 70 V V V V V Eigenvalues -- 2.18733 2.24277 2.26761 2.37801 2.42048 1 1 C 1S 0.00000 0.00000 0.00923 0.00000 0.00090 2 2S 0.00000 0.00000 0.34003 0.00000 0.05710 3 2PX 0.00000 0.00000 -0.07180 0.00000 -0.06778 4 2PY 0.05791 -0.05013 0.00000 0.03526 0.00000 5 2PZ 0.00000 0.00000 -0.00985 0.00000 0.01449 6 3S 0.00000 0.00000 -0.49932 0.00000 0.05788 7 3PX 0.00000 0.00000 0.45859 0.00000 -0.07865 8 3PY 0.01883 -0.07272 0.00000 0.05352 0.00000 9 3PZ 0.00000 0.00000 -0.22521 0.00000 -0.26073 10 4XX 0.00000 0.00000 -0.24046 0.00000 -0.16325 11 4YY 0.00000 0.00000 -0.21727 0.00000 -0.03929 12 4ZZ 0.00000 0.00000 0.43865 0.00000 0.19154 13 4XY -0.01635 0.21652 0.00000 0.02980 0.00000 14 4XZ 0.00000 0.00000 0.12114 0.00000 0.83925 15 4YZ 0.29683 -0.55177 0.00000 -0.47551 0.00000 16 2 C 1S -0.03425 -0.02784 -0.03119 -0.00919 -0.01608 17 2S -0.50183 -0.26250 -0.20902 -0.07100 -0.04565 18 2PX -0.22689 -0.08202 0.01899 -0.01898 0.04068 19 2PY -0.04057 0.11497 -0.18424 0.06111 -0.09153 20 2PZ 0.04536 -0.07149 0.05328 0.09442 -0.05222 21 3S 1.58037 2.06462 0.40079 0.66607 0.25049 22 3PX 0.61628 0.95229 0.29861 0.32121 0.23863 23 3PY 0.66188 1.03010 0.21223 0.32818 0.10024 24 3PZ -0.01259 -0.27086 0.08655 0.34170 -0.10613 25 4XX 0.46792 0.13524 0.00900 0.07978 0.07602 26 4YY -0.04640 0.09905 0.23784 0.08421 0.03291 27 4ZZ -0.51789 -0.23215 -0.36228 -0.14381 -0.14155 28 4XY -0.00343 -0.17117 -0.05453 -0.03192 0.00545 29 4XZ -0.11918 -0.15245 0.32941 0.46392 -0.29744 30 4YZ 0.18080 -0.51336 -0.12551 0.40422 0.05142 31 3 C 1S 0.03425 0.02784 -0.03119 0.00919 -0.01608 32 2S 0.50183 0.26250 -0.20902 0.07100 -0.04565 33 2PX 0.22689 0.08202 0.01899 0.01898 0.04068 34 2PY -0.04057 0.11497 0.18424 0.06111 0.09153 35 2PZ -0.04536 0.07149 0.05328 -0.09442 -0.05222 36 3S -1.58037 -2.06462 0.40079 -0.66607 0.25049 37 3PX -0.61628 -0.95229 0.29861 -0.32121 0.23863 38 3PY 0.66188 1.03010 -0.21223 0.32818 -0.10024 39 3PZ 0.01259 0.27086 0.08655 -0.34170 -0.10613 40 4XX -0.46792 -0.13524 0.00900 -0.07978 0.07602 41 4YY 0.04640 -0.09905 0.23784 -0.08421 0.03291 42 4ZZ 0.51789 0.23215 -0.36228 0.14381 -0.14155 43 4XY -0.00343 -0.17117 0.05453 -0.03192 -0.00545 44 4XZ 0.11918 0.15245 0.32941 -0.46392 -0.29744 45 4YZ 0.18080 -0.51336 0.12551 0.40422 -0.05142 46 4 H 1S 0.00000 0.00000 -0.07635 0.00000 0.39195 47 2S 0.00000 0.00000 -0.13484 0.00000 -0.24341 48 5 H 1S -0.14961 0.08854 -0.04793 0.02219 -0.04805 49 2S 0.23117 0.34701 0.12138 0.11361 0.11377 50 6 H 1S 0.14961 -0.08854 -0.04793 -0.02219 -0.04805 51 2S -0.23117 -0.34701 0.12138 -0.11361 0.11377 52 7 H 1S 0.00000 0.00000 -0.16148 0.00000 -0.28701 53 2S 0.00000 0.00000 0.17833 0.00000 0.22982 54 8 O 1S -0.01714 -0.02015 -0.00555 -0.00141 0.01798 55 2S 0.31837 -0.10280 0.18770 0.00298 0.14337 56 2PX -0.21089 -0.07280 0.03867 -0.01690 -0.00801 57 2PY -0.17038 -0.02814 -0.07080 -0.00926 0.00269 58 2PZ 0.04219 -0.00917 0.02054 -0.08571 -0.06887 59 3S -0.00540 0.83210 -0.26863 0.12391 -0.59680 60 3PX 0.12196 -0.16004 0.13553 -0.09428 0.19222 61 3PY 0.17205 -0.19216 0.07273 0.02597 0.21118 62 3PZ -0.09308 0.11306 -0.06880 0.35011 0.27799 63 4XX -0.15143 -0.18330 -0.06182 -0.10067 -0.06234 64 4YY -0.01259 -0.04194 0.03178 -0.10593 -0.09699 65 4ZZ 0.22762 0.16219 0.04357 0.20012 0.25107 66 4XY -0.12292 0.06030 0.15144 0.04186 -0.05344 67 4XZ -0.07106 0.29463 0.54276 -0.15102 -0.10261 68 4YZ 0.16936 -0.21086 -0.04650 -0.44611 -0.48436 69 9 O 1S 0.01714 0.02015 -0.00555 0.00141 0.01798 70 2S -0.31837 0.10280 0.18770 -0.00298 0.14337 71 2PX 0.21089 0.07280 0.03867 0.01690 -0.00801 72 2PY -0.17038 -0.02814 0.07080 -0.00926 -0.00269 73 2PZ -0.04219 0.00917 0.02054 0.08571 -0.06887 74 3S 0.00540 -0.83210 -0.26863 -0.12391 -0.59680 75 3PX -0.12196 0.16004 0.13553 0.09428 0.19222 76 3PY 0.17205 -0.19216 -0.07273 0.02597 -0.21118 77 3PZ 0.09308 -0.11306 -0.06880 -0.35011 0.27799 78 4XX 0.15143 0.18330 -0.06182 0.10067 -0.06234 79 4YY 0.01259 0.04194 0.03178 0.10593 -0.09699 80 4ZZ -0.22762 -0.16219 0.04357 -0.20012 0.25107 81 4XY -0.12292 0.06030 -0.15144 0.04186 0.05344 82 4XZ 0.07106 -0.29463 0.54276 0.15102 -0.10261 83 4YZ 0.16936 -0.21086 0.04650 -0.44611 0.48437 71 72 73 74 75 V V V V V Eigenvalues -- 2.52254 2.55130 2.68963 2.71576 2.72855 1 1 C 1S 0.00000 0.07824 0.00000 0.00291 0.00000 2 2S 0.00000 -0.41749 0.00000 0.13875 0.00000 3 2PX 0.00000 0.58422 0.00000 -0.07505 0.00000 4 2PY -0.04050 0.00000 -0.69533 0.00000 -0.16223 5 2PZ 0.00000 0.12423 0.00000 0.00017 0.00000 6 3S 0.00000 -2.24600 0.00000 -0.19075 0.00000 7 3PX 0.00000 0.77757 0.00000 -0.17069 0.00000 8 3PY 0.06890 0.00000 -0.68723 0.00000 0.10298 9 3PZ 0.00000 0.20019 0.00000 -0.09052 0.00000 10 4XX 0.00000 -0.37948 0.00000 0.50851 0.00000 11 4YY 0.00000 -0.10810 0.00000 -0.63984 0.00000 12 4ZZ 0.00000 0.64464 0.00000 0.13839 0.00000 13 4XY -0.03903 0.00000 0.83709 0.00000 0.02228 14 4XZ 0.00000 -0.03570 0.00000 0.12546 0.00000 15 4YZ -0.28219 0.00000 0.13495 0.00000 0.05772 16 2 C 1S -0.00310 0.03431 -0.01274 0.02312 -0.09732 17 2S -0.02848 -0.30986 0.05232 -0.16183 0.34165 18 2PX -0.01719 -0.28956 0.28071 -0.31170 0.28503 19 2PY 0.04726 0.11957 -0.35897 0.17584 0.47358 20 2PZ 0.03135 0.01826 -0.01027 0.05474 -0.02987 21 3S 0.29014 -0.48433 0.91267 -0.49419 3.93009 22 3PX 0.09994 -0.39418 0.85325 -0.17045 1.19511 23 3PY 0.16705 -0.05307 0.11241 0.18348 1.77718 24 3PZ -0.04125 0.04277 -0.01882 0.01550 -0.09989 25 4XX -0.11023 -0.34794 0.48226 -0.09572 -0.09468 26 4YY 0.06141 0.14199 -0.56512 -0.04800 0.79715 27 4ZZ 0.06497 0.34981 -0.07102 0.16963 -0.78941 28 4XY 0.01120 -0.05794 -0.13988 0.32889 0.19325 29 4XZ -0.42970 0.05420 -0.02708 0.07205 -0.07317 30 4YZ 0.58477 0.01116 0.08896 -0.06649 0.00019 31 3 C 1S 0.00310 0.03431 0.01274 0.02312 0.09732 32 2S 0.02848 -0.30986 -0.05232 -0.16183 -0.34165 33 2PX 0.01719 -0.28956 -0.28071 -0.31170 -0.28502 34 2PY 0.04726 -0.11957 -0.35897 -0.17584 0.47358 35 2PZ -0.03135 0.01826 0.01027 0.05474 0.02987 36 3S -0.29014 -0.48433 -0.91267 -0.49420 -3.93009 37 3PX -0.09994 -0.39418 -0.85325 -0.17045 -1.19511 38 3PY 0.16705 0.05307 0.11241 -0.18347 1.77718 39 3PZ 0.04125 0.04277 0.01882 0.01550 0.09989 40 4XX 0.11023 -0.34794 -0.48226 -0.09572 0.09468 41 4YY -0.06141 0.14199 0.56512 -0.04800 -0.79715 42 4ZZ -0.06497 0.34981 0.07102 0.16963 0.78941 43 4XY 0.01120 0.05794 -0.13988 -0.32889 0.19325 44 4XZ 0.42970 0.05420 0.02708 0.07205 0.07317 45 4YZ 0.58477 -0.01116 0.08896 0.06649 0.00019 46 4 H 1S 0.00000 0.10928 0.00000 -0.06891 0.00000 47 2S 0.00000 0.14362 0.00000 0.11244 0.00000 48 5 H 1S 0.03046 0.13233 0.06440 -0.04418 -0.23002 49 2S 0.04038 -0.14199 0.13988 0.09141 0.53420 50 6 H 1S -0.03046 0.13233 -0.06440 -0.04418 0.23002 51 2S -0.04038 -0.14199 -0.13988 0.09141 -0.53420 52 7 H 1S 0.00000 -0.10906 0.00000 -0.09364 0.00000 53 2S 0.00000 0.21708 0.00000 0.17233 0.00000 54 8 O 1S 0.00545 -0.06415 -0.05744 -0.03946 -0.01307 55 2S -0.01922 -0.85730 -0.76592 -0.14461 -0.57397 56 2PX -0.01133 -0.01596 -0.03238 0.00925 0.07895 57 2PY 0.01939 0.06562 0.00864 -0.08988 0.07413 58 2PZ 0.01373 -0.00770 0.00153 0.00900 -0.00265 59 3S 0.00423 2.79561 2.48152 0.78038 1.67426 60 3PX -0.04763 -0.12634 -0.12829 -0.37517 -0.69128 61 3PY -0.00466 -1.16191 -0.95339 0.06701 -0.56496 62 3PZ -0.12076 0.17762 0.19684 0.06685 0.06352 63 4XX 0.06211 0.06360 0.14997 0.70000 0.25105 64 4YY -0.03026 0.29850 0.31506 -0.61018 0.01666 65 4ZZ -0.00524 -0.67333 -0.58695 -0.27204 -0.29788 66 4XY 0.01480 -0.01189 -0.13522 -0.02265 0.18777 67 4XZ 0.53037 -0.02439 0.01773 0.05757 -0.06349 68 4YZ -0.00553 -0.26815 -0.19606 -0.03451 -0.02829 69 9 O 1S -0.00545 -0.06415 0.05744 -0.03946 0.01307 70 2S 0.01922 -0.85730 0.76592 -0.14460 0.57397 71 2PX 0.01133 -0.01596 0.03238 0.00925 -0.07895 72 2PY 0.01939 -0.06562 0.00864 0.08988 0.07413 73 2PZ -0.01373 -0.00770 -0.00153 0.00900 0.00265 74 3S -0.00423 2.79561 -2.48152 0.78037 -1.67426 75 3PX 0.04763 -0.12634 0.12829 -0.37517 0.69128 76 3PY -0.00466 1.16191 -0.95339 -0.06701 -0.56497 77 3PZ 0.12076 0.17762 -0.19684 0.06685 -0.06352 78 4XX -0.06211 0.06360 -0.14997 0.70000 -0.25105 79 4YY 0.03026 0.29850 -0.31506 -0.61018 -0.01666 80 4ZZ 0.00524 -0.67333 0.58695 -0.27204 0.29788 81 4XY 0.01480 0.01189 -0.13522 0.02265 0.18777 82 4XZ -0.53037 -0.02439 -0.01773 0.05757 0.06349 83 4YZ -0.00553 0.26815 -0.19606 0.03451 -0.02829 76 77 78 79 80 V V V V V Eigenvalues -- 2.86868 2.90456 3.10260 3.91128 4.02930 1 1 C 1S -0.08229 0.00000 0.00000 -0.11735 0.00000 2 2S 0.27860 0.00000 0.00000 0.91852 0.00000 3 2PX -0.41582 0.00000 0.00000 0.15528 0.00000 4 2PY 0.00000 0.44443 -0.36154 0.00000 0.08488 5 2PZ -0.11567 0.00000 0.00000 0.00843 0.00000 6 3S 2.02462 0.00000 0.00000 -1.90412 0.00000 7 3PX -0.42698 0.00000 0.00000 0.63099 0.00000 8 3PY 0.00000 0.54751 -0.63514 0.00000 0.55987 9 3PZ -0.14135 0.00000 0.00000 0.28519 0.00000 10 4XX -0.30001 0.00000 0.00000 -0.54278 0.00000 11 4YY 0.66374 0.00000 0.00000 -0.37104 0.00000 12 4ZZ -0.44021 0.00000 0.00000 -0.50848 0.00000 13 4XY 0.00000 -0.43476 0.49920 0.00000 0.07863 14 4XZ 0.14688 0.00000 0.00000 -0.00286 0.00000 15 4YZ 0.00000 -0.21915 0.04515 0.00000 0.06433 16 2 C 1S 0.01505 -0.00773 0.03098 0.08051 -0.04610 17 2S -0.22712 0.00246 -0.22733 -0.53748 0.39576 18 2PX -0.36383 0.28188 -0.28567 0.03230 -0.09519 19 2PY 0.08225 -0.42186 0.23248 -0.02001 -0.09214 20 2PZ 0.02561 -0.03467 0.03673 -0.01799 0.01303 21 3S -0.66617 0.18974 -0.89149 -0.76993 -2.88290 22 3PX -0.37524 0.50420 -0.87349 -0.35775 -2.01880 23 3PY 0.23549 -0.15227 0.26648 0.04143 -0.96259 24 3PZ 0.02840 -0.07144 0.11539 0.05517 0.14446 25 4XX -0.44607 0.51252 -0.26748 0.37660 -0.26862 26 4YY 0.19173 -0.60891 0.21845 0.30297 -0.30880 27 4ZZ 0.14689 -0.00892 0.17824 0.38092 -0.10363 28 4XY 0.13250 0.48830 0.86594 -0.13452 -0.05588 29 4XZ 0.03159 -0.08127 0.08350 -0.00041 0.01214 30 4YZ 0.00336 -0.04054 -0.05779 0.02418 0.00080 31 3 C 1S 0.01505 0.00773 -0.03098 0.08051 0.04610 32 2S -0.22712 -0.00246 0.22733 -0.53748 -0.39576 33 2PX -0.36383 -0.28188 0.28567 0.03230 0.09519 34 2PY -0.08225 -0.42186 0.23248 0.02001 -0.09214 35 2PZ 0.02561 0.03467 -0.03673 -0.01799 -0.01303 36 3S -0.66617 -0.18974 0.89149 -0.76993 2.88289 37 3PX -0.37524 -0.50420 0.87349 -0.35775 2.01880 38 3PY -0.23549 -0.15227 0.26648 -0.04143 -0.96259 39 3PZ 0.02840 0.07144 -0.11539 0.05517 -0.14446 40 4XX -0.44608 -0.51252 0.26748 0.37660 0.26862 41 4YY 0.19173 0.60891 -0.21845 0.30297 0.30880 42 4ZZ 0.14689 0.00892 -0.17824 0.38092 0.10363 43 4XY -0.13250 0.48830 0.86594 0.13452 -0.05588 44 4XZ 0.03159 0.08127 -0.08350 -0.00041 -0.01214 45 4YZ -0.00336 -0.04054 -0.05779 -0.02418 0.00080 46 4 H 1S 0.03986 0.00000 0.00000 0.23598 0.00000 47 2S -0.19815 0.00000 0.00000 0.06600 0.00000 48 5 H 1S 0.05085 -0.21579 -0.29970 0.04077 -0.00033 49 2S -0.01753 0.18773 0.05973 -0.00295 -0.64091 50 6 H 1S 0.05085 0.21579 0.29970 0.04077 0.00033 51 2S -0.01753 -0.18773 -0.05973 -0.00295 0.64091 52 7 H 1S -0.03071 0.00000 0.00000 0.19843 0.00000 53 2S -0.15172 0.00000 0.00000 -0.05265 0.00000 54 8 O 1S 0.00322 0.02243 0.01054 -0.36709 0.42084 55 2S 0.06944 -0.04793 0.14342 -0.25889 0.52919 56 2PX 0.04141 0.02577 0.04047 0.06484 -0.04948 57 2PY -0.03134 0.02263 0.02666 0.13822 -0.19155 58 2PZ -0.00447 0.00030 -0.01319 -0.01876 0.03218 59 3S -0.21368 -0.03849 -0.66921 4.17033 -5.43111 60 3PX -1.21300 -0.68899 1.18377 0.02101 0.71382 61 3PY 0.39140 0.06608 -0.21054 -0.83401 0.92893 62 3PZ -0.00466 -0.03321 0.02190 0.08857 -0.18421 63 4XX 0.24557 0.05889 -0.61192 -1.23992 1.20274 64 4YY -0.21682 0.00319 0.48644 -1.09498 1.30132 65 4ZZ 0.01965 0.10185 0.08152 -1.26979 1.54881 66 4XY 0.86058 0.69697 -0.39094 -0.12702 -0.13587 67 4XZ -0.20048 -0.01728 0.14494 -0.00325 0.00486 68 4YZ 0.02849 0.00258 -0.07470 -0.04529 0.04287 69 9 O 1S 0.00322 -0.02243 -0.01054 -0.36709 -0.42085 70 2S 0.06944 0.04793 -0.14342 -0.25889 -0.52919 71 2PX 0.04141 -0.02577 -0.04047 0.06484 0.04948 72 2PY 0.03134 0.02263 0.02666 -0.13822 -0.19155 73 2PZ -0.00447 -0.00030 0.01319 -0.01876 -0.03218 74 3S -0.21368 0.03849 0.66921 4.17033 5.43112 75 3PX -1.21300 0.68899 -1.18377 0.02101 -0.71382 76 3PY -0.39140 0.06608 -0.21054 0.83401 0.92893 77 3PZ -0.00466 0.03321 -0.02190 0.08857 0.18421 78 4XX 0.24557 -0.05889 0.61192 -1.23992 -1.20274 79 4YY -0.21682 -0.00319 -0.48644 -1.09498 -1.30132 80 4ZZ 0.01965 -0.10185 -0.08152 -1.26979 -1.54881 81 4XY -0.86058 0.69697 -0.39093 0.12702 -0.13587 82 4XZ -0.20048 0.01729 -0.14494 -0.00325 -0.00486 83 4YZ -0.02849 0.00258 -0.07470 0.04529 0.04287 81 82 83 V V V Eigenvalues -- 4.14596 4.29393 4.33727 1 1 C 1S 0.07120 -0.46885 0.00000 2 2S -0.17073 2.70187 0.00000 3 2PX 0.06462 0.18378 0.00000 4 2PY 0.00000 0.00000 -0.01413 5 2PZ 0.01268 0.03329 0.00000 6 3S -1.48192 2.30888 0.00000 7 3PX 0.52464 -0.00034 0.00000 8 3PY 0.00000 0.00000 -0.22888 9 3PZ -0.01599 0.06684 0.00000 10 4XX 0.12152 -1.89154 0.00000 11 4YY 0.27282 -2.03341 0.00000 12 4ZZ 0.24248 -1.77135 0.00000 13 4XY 0.00000 0.00000 -0.01484 14 4XZ -0.01447 -0.03122 0.00000 15 4YZ 0.00000 0.00000 -0.00554 16 2 C 1S -0.31725 -0.04722 -0.33209 17 2S 2.06912 0.45068 1.96103 18 2PX -0.13553 -0.02796 -0.15456 19 2PY 0.13849 0.04831 -0.29134 20 2PZ 0.00258 0.00320 0.01760 21 3S 0.41137 0.22375 1.80497 22 3PX -0.13972 -0.10721 -0.08818 23 3PY 0.05832 -0.20418 0.38894 24 3PZ 0.03322 -0.01250 0.00843 25 4XX -1.34227 -0.29565 -1.44374 26 4YY -1.18797 -0.22554 -1.67819 27 4ZZ -1.18063 -0.19352 -1.19451 28 4XY -0.00521 0.00649 0.07171 29 4XZ 0.02116 -0.00315 0.03006 30 4YZ 0.01002 -0.00646 -0.00992 31 3 C 1S -0.31725 -0.04722 0.33209 32 2S 2.06912 0.45068 -1.96103 33 2PX -0.13553 -0.02796 0.15456 34 2PY -0.13849 -0.04831 -0.29134 35 2PZ 0.00258 0.00320 -0.01760 36 3S 0.41137 0.22375 -1.80497 37 3PX -0.13971 -0.10721 0.08818 38 3PY -0.05832 0.20418 0.38894 39 3PZ 0.03322 -0.01250 -0.00843 40 4XX -1.34227 -0.29565 1.44374 41 4YY -1.18797 -0.22555 1.67819 42 4ZZ -1.18063 -0.19353 1.19451 43 4XY 0.00521 -0.00649 0.07171 44 4XZ 0.02116 -0.00315 -0.03006 45 4YZ -0.01002 0.00646 -0.00992 46 4 H 1S 0.04410 0.11004 0.00000 47 2S 0.05755 -0.50536 0.00000 48 5 H 1S 0.20180 -0.00023 0.14232 49 2S -0.25717 -0.16100 -0.31130 50 6 H 1S 0.20180 -0.00023 -0.14232 51 2S -0.25717 -0.16100 0.31130 52 7 H 1S 0.08880 0.08951 0.00000 53 2S 0.12260 -0.55726 0.00000 54 8 O 1S -0.13342 0.08037 -0.05855 55 2S -0.21210 -0.05053 0.05031 56 2PX -0.04717 0.02174 0.05286 57 2PY 0.03993 -0.07439 0.05501 58 2PZ -0.01450 0.01534 -0.01405 59 3S 1.81020 -0.90415 0.59503 60 3PX -0.17639 0.04238 0.28502 61 3PY -0.43632 -0.11234 -0.01750 62 3PZ 0.11143 0.00717 0.00673 63 4XX -0.22152 0.37350 -0.46181 64 4YY -0.41735 0.50547 -0.22243 65 4ZZ -0.50738 0.18965 -0.12067 66 4XY 0.09027 -0.17530 -0.14757 67 4XZ -0.03625 0.02682 0.04939 68 4YZ -0.04459 -0.06163 0.00910 69 9 O 1S -0.13342 0.08037 0.05855 70 2S -0.21210 -0.05053 -0.05031 71 2PX -0.04717 0.02174 -0.05286 72 2PY -0.03993 0.07439 0.05501 73 2PZ -0.01450 0.01534 0.01405 74 3S 1.81021 -0.90415 -0.59503 75 3PX -0.17639 0.04238 -0.28502 76 3PY 0.43632 0.11234 -0.01750 77 3PZ 0.11143 0.00717 -0.00673 78 4XX -0.22152 0.37350 0.46181 79 4YY -0.41735 0.50547 0.22243 80 4ZZ -0.50738 0.18965 0.12067 81 4XY -0.09027 0.17530 -0.14757 82 4XZ -0.03625 0.02682 -0.04939 83 4YZ 0.04459 0.06163 0.00910 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06519 0.34358 3 2PX -0.02073 0.03589 0.38764 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ -0.00528 0.00666 -0.02348 0.00000 0.46470 6 3S -0.14971 0.25932 0.06773 0.00000 0.03039 7 3PX -0.01429 0.03013 0.13921 0.00000 -0.01596 8 3PY 0.00000 0.00000 0.00000 0.07117 0.00000 9 3PZ -0.00789 0.01367 -0.01010 0.00000 0.15647 10 4XX -0.01734 -0.00056 -0.00110 0.00000 -0.01088 11 4YY -0.01310 -0.01013 -0.02192 0.00000 -0.00530 12 4ZZ -0.01816 0.00041 0.02005 0.00000 0.01546 13 4XY 0.00000 0.00000 0.00000 -0.02831 0.00000 14 4XZ 0.00066 -0.00161 -0.01338 0.00000 0.02170 15 4YZ 0.00000 0.00000 0.00000 -0.00683 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 0.00501 -0.00137 18 2PX 0.00851 -0.02091 0.03445 0.04662 -0.00040 19 2PY 0.00828 -0.02893 0.01975 -0.01977 0.00619 20 2PZ 0.00268 -0.01046 -0.00409 -0.01281 -0.02155 21 3S 0.00826 -0.01780 0.06518 -0.01854 0.00234 22 3PX 0.00494 -0.00564 0.02251 0.03775 0.00038 23 3PY 0.00516 -0.00982 -0.00656 -0.03199 0.00288 24 3PZ 0.00267 -0.00905 0.00059 -0.00751 -0.01456 25 4XX -0.00113 0.00352 -0.01016 -0.00338 -0.00146 26 4YY 0.00098 -0.00231 0.00419 0.00330 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 -0.00116 0.00041 28 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00169 29 4XZ -0.00038 0.00096 -0.00070 -0.00172 0.00014 30 4YZ 0.00039 -0.00111 0.00072 0.00181 0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 32 2S 0.00706 -0.02042 0.03601 -0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 -0.04662 -0.00040 34 2PY -0.00828 0.02893 -0.01975 -0.01977 -0.00619 35 2PZ 0.00268 -0.01046 -0.00409 0.01281 -0.02155 36 3S 0.00826 -0.01780 0.06518 0.01854 0.00234 37 3PX 0.00494 -0.00564 0.02251 -0.03775 0.00038 38 3PY -0.00516 0.00982 0.00656 -0.03199 -0.00288 39 3PZ 0.00267 -0.00905 0.00059 0.00751 -0.01456 40 4XX -0.00113 0.00352 -0.01016 0.00338 -0.00146 41 4YY 0.00098 -0.00231 0.00419 -0.00330 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 0.00116 0.00041 43 4XY 0.00230 -0.00534 0.00822 -0.01137 0.00169 44 4XZ -0.00038 0.00096 -0.00070 0.00172 0.00014 45 4YZ -0.00039 0.00111 -0.00072 0.00181 -0.00069 46 4 H 1S -0.06062 0.12697 0.19518 0.00000 -0.20096 47 2S -0.01354 0.03919 0.14233 0.00000 -0.17474 48 5 H 1S -0.00780 0.02118 -0.02848 -0.02892 -0.00600 49 2S -0.00835 0.02530 -0.04797 -0.03137 -0.00561 50 6 H 1S -0.00780 0.02118 -0.02848 0.02892 -0.00600 51 2S -0.00835 0.02530 -0.04797 0.03137 -0.00561 52 7 H 1S -0.05907 0.12027 0.08048 0.00000 0.26392 53 2S -0.00934 0.02757 0.05209 0.00000 0.22874 54 8 O 1S 0.00339 -0.00165 0.02087 -0.02716 0.00444 55 2S -0.00618 0.00204 -0.05018 0.06506 -0.01115 56 2PX -0.03515 0.07154 -0.10562 0.18318 -0.02627 57 2PY 0.05883 -0.12963 0.19591 -0.21900 0.04732 58 2PZ -0.00886 0.02138 -0.02184 0.04215 -0.00362 59 3S 0.02074 -0.05295 -0.03952 0.03468 -0.00769 60 3PX -0.01063 0.02324 -0.05277 0.08128 -0.01302 61 3PY 0.03468 -0.07474 0.11426 -0.13334 0.03041 62 3PZ -0.00418 0.01143 -0.01052 0.02491 -0.02609 63 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 0.01065 -0.00399 65 4ZZ 0.00126 -0.00195 0.00294 -0.00194 0.00351 66 4XY 0.00457 -0.00865 0.00111 -0.00538 0.00178 67 4XZ -0.00079 0.00159 -0.00120 0.00116 0.00700 68 4YZ 0.00173 -0.00314 0.00359 -0.00383 -0.00656 69 9 O 1S 0.00339 -0.00165 0.02087 0.02716 0.00444 70 2S -0.00618 0.00204 -0.05018 -0.06506 -0.01115 71 2PX -0.03515 0.07154 -0.10562 -0.18318 -0.02627 72 2PY -0.05883 0.12963 -0.19591 -0.21900 -0.04732 73 2PZ -0.00886 0.02138 -0.02184 -0.04215 -0.00362 74 3S 0.02074 -0.05295 -0.03952 -0.03468 -0.00769 75 3PX -0.01063 0.02324 -0.05277 -0.08128 -0.01302 76 3PY -0.03468 0.07474 -0.11426 -0.13334 -0.03041 77 3PZ -0.00418 0.01143 -0.01052 -0.02491 -0.02609 78 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 -0.01065 -0.00399 80 4ZZ 0.00126 -0.00195 0.00294 0.00194 0.00351 81 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00178 82 4XZ -0.00079 0.00159 -0.00120 -0.00116 0.00700 83 4YZ -0.00173 0.00314 -0.00359 -0.00383 0.00656 6 7 8 9 10 6 3S 0.22947 7 3PX 0.02830 0.05581 8 3PY 0.00000 0.00000 0.02630 9 3PZ 0.01598 -0.00264 0.00000 0.06717 10 4XX -0.00029 0.00012 0.00000 -0.00279 0.00180 11 4YY -0.01282 -0.00711 0.00000 -0.00032 -0.00087 12 4ZZ 0.00588 0.00608 0.00000 0.00262 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00139 -0.00531 0.00000 0.00316 -0.00072 15 4YZ 0.00000 0.00000 -0.00062 0.00000 0.00000 16 2 C 1S 0.01107 -0.01058 -0.00195 -0.00071 -0.00191 17 2S -0.01447 0.01769 0.00542 0.00255 0.00471 18 2PX -0.03517 0.02063 0.04307 0.00455 0.01330 19 2PY -0.03990 0.01545 -0.00134 0.00913 -0.00172 20 2PZ -0.00634 -0.02573 -0.01080 -0.03206 0.00086 21 3S -0.00463 0.02365 -0.00614 0.00112 0.00097 22 3PX -0.00330 0.00727 0.01075 -0.00141 0.00389 23 3PY -0.01295 -0.00065 -0.00424 0.00171 -0.00044 24 3PZ -0.00623 -0.01562 -0.00586 -0.02683 0.00080 25 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 26 4YY -0.00129 0.00146 -0.00114 0.00030 -0.00028 27 4ZZ 0.00126 -0.00065 -0.00072 -0.00053 -0.00050 28 4XY 0.00577 -0.00362 -0.00529 -0.00102 0.00010 29 4XZ 0.00073 -0.00004 -0.00137 0.00325 0.00002 30 4YZ -0.00082 -0.00089 0.00108 -0.00206 0.00001 31 3 C 1S 0.01107 -0.01058 0.00195 -0.00071 -0.00191 32 2S -0.01447 0.01769 -0.00542 0.00255 0.00471 33 2PX -0.03517 0.02063 -0.04307 0.00455 0.01330 34 2PY 0.03990 -0.01545 -0.00134 -0.00913 0.00172 35 2PZ -0.00634 -0.02573 0.01080 -0.03206 0.00086 36 3S -0.00463 0.02365 0.00614 0.00112 0.00097 37 3PX -0.00330 0.00727 -0.01075 -0.00141 0.00389 38 3PY 0.01295 0.00065 -0.00424 -0.00171 0.00044 39 3PZ -0.00623 -0.01562 0.00586 -0.02683 0.00080 40 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 41 4YY -0.00129 0.00146 0.00114 0.00030 -0.00028 42 4ZZ 0.00126 -0.00065 0.00072 -0.00053 -0.00050 43 4XY -0.00577 0.00362 -0.00529 0.00102 -0.00010 44 4XZ 0.00073 -0.00004 0.00137 0.00325 0.00002 45 4YZ 0.00082 0.00089 0.00108 0.00206 -0.00001 46 4 H 1S 0.10592 0.07977 0.00000 -0.05498 0.00644 47 2S 0.03160 0.05809 0.00000 -0.03762 0.00675 48 5 H 1S 0.03143 -0.01564 -0.02264 -0.00641 -0.00207 49 2S 0.03150 -0.02282 -0.02309 -0.00708 -0.00116 50 6 H 1S 0.03143 -0.01564 0.02264 -0.00641 -0.00207 51 2S 0.03150 -0.02282 0.02309 -0.00708 -0.00116 52 7 H 1S 0.11765 0.02792 0.00000 0.07743 -0.00624 53 2S 0.04037 0.01114 0.00000 0.04422 -0.00670 54 8 O 1S 0.02921 -0.00318 -0.00227 0.00071 0.00126 55 2S -0.07481 0.00752 0.00182 -0.00094 -0.00207 56 2PX 0.03970 -0.03697 0.07653 -0.00558 -0.01448 57 2PY -0.09517 0.06673 -0.01757 0.01567 -0.01156 58 2PZ 0.00883 0.00035 0.02464 0.07506 0.00466 59 3S -0.13194 0.01432 -0.00676 0.00018 -0.00786 60 3PX 0.00655 -0.01760 0.03769 -0.00105 -0.00804 61 3PY -0.05541 0.03857 -0.00739 0.01004 -0.00725 62 3PZ 0.00205 0.00470 0.01588 0.04847 0.00346 63 4XX 0.00092 0.00418 -0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 0.00104 -0.00120 0.00088 65 4ZZ 0.00054 0.00008 0.00060 0.00148 -0.00020 66 4XY -0.00620 0.00024 -0.00316 0.00047 0.00086 67 4XZ 0.00145 0.00000 0.00027 0.00182 -0.00043 68 4YZ -0.00210 0.00117 -0.00111 -0.00503 -0.00014 69 9 O 1S 0.02921 -0.00318 0.00227 0.00071 0.00126 70 2S -0.07481 0.00752 -0.00182 -0.00094 -0.00207 71 2PX 0.03970 -0.03697 -0.07653 -0.00558 -0.01448 72 2PY 0.09517 -0.06673 -0.01757 -0.01567 0.01156 73 2PZ 0.00883 0.00035 -0.02464 0.07506 0.00466 74 3S -0.13194 0.01432 0.00676 0.00018 -0.00786 75 3PX 0.00655 -0.01760 -0.03769 -0.00105 -0.00804 76 3PY 0.05541 -0.03857 -0.00739 -0.01004 0.00725 77 3PZ 0.00205 0.00470 -0.01588 0.04847 0.00346 78 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 79 4YY 0.00969 -0.00508 -0.00104 -0.00120 0.00088 80 4ZZ 0.00054 0.00008 -0.00060 0.00148 -0.00020 81 4XY 0.00620 -0.00024 -0.00316 -0.00047 -0.00086 82 4XZ 0.00145 0.00000 -0.00027 0.00182 -0.00043 83 4YZ 0.00210 -0.00117 -0.00111 0.00503 0.00014 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00233 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00072 -0.00091 0.00089 0.00029 17 2S -0.00467 0.00132 0.00206 -0.00221 -0.00064 18 2PX -0.01094 0.00236 0.00435 -0.00186 -0.00249 19 2PY 0.00484 -0.00217 0.00156 -0.00051 0.00113 20 2PZ -0.00080 0.00202 0.00085 -0.00057 -0.00623 21 3S -0.00409 0.00320 0.00144 -0.00268 -0.00056 22 3PX -0.00505 0.00212 -0.00332 -0.00049 -0.00233 23 3PY 0.00164 -0.00089 0.00319 0.00067 0.00084 24 3PZ -0.00169 0.00252 0.00096 0.00146 -0.00478 25 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 26 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 27 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 28 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 29 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 30 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 31 3 C 1S 0.00221 -0.00072 0.00091 0.00089 -0.00029 32 2S -0.00467 0.00132 -0.00206 -0.00221 0.00064 33 2PX -0.01094 0.00236 -0.00435 -0.00186 0.00249 34 2PY -0.00484 0.00217 0.00156 0.00051 0.00113 35 2PZ -0.00080 0.00202 -0.00085 -0.00057 0.00623 36 3S -0.00409 0.00320 -0.00144 -0.00268 0.00056 37 3PX -0.00505 0.00212 0.00332 -0.00049 0.00233 38 3PY -0.00164 0.00089 0.00319 -0.00067 0.00084 39 3PZ -0.00169 0.00252 -0.00096 0.00146 0.00478 40 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 41 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 42 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 43 4XY 0.00008 0.00028 0.00030 -0.00028 0.00045 44 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 45 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 46 4 H 1S -0.01159 0.00169 0.00000 -0.01877 0.00000 47 2S -0.00587 -0.00205 0.00000 -0.01930 0.00000 48 5 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00097 49 2S 0.00054 -0.00102 -0.00088 0.00197 0.00104 50 6 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00097 51 2S 0.00054 -0.00102 0.00088 0.00197 -0.00104 52 7 H 1S -0.01331 0.01627 0.00000 0.01368 0.00000 53 2S -0.01054 0.01654 0.00000 0.01871 0.00000 54 8 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 55 2S 0.01480 -0.00725 -0.01358 0.00253 -0.00433 56 2PX 0.02033 -0.01002 -0.00839 0.00189 -0.00578 57 2PY 0.00413 0.00877 0.02800 -0.00550 0.00785 58 2PZ 0.00880 -0.01431 -0.00629 -0.02441 0.02266 59 3S 0.02306 -0.00861 -0.01105 0.00281 -0.00530 60 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00292 61 3PY 0.00290 0.00507 0.01768 -0.00319 0.00527 62 3PZ 0.00702 -0.01125 -0.00400 -0.01882 0.01591 63 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 64 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 65 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 66 4XY -0.00081 0.00028 0.00003 0.00007 0.00019 67 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 68 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 69 9 O 1S -0.00618 0.00330 -0.00569 -0.00110 -0.00185 70 2S 0.01480 -0.00725 0.01358 0.00253 0.00433 71 2PX 0.02033 -0.01002 0.00839 0.00189 0.00578 72 2PY -0.00413 -0.00877 0.02800 0.00550 0.00785 73 2PZ 0.00880 -0.01431 0.00629 -0.02441 -0.02266 74 3S 0.02306 -0.00861 0.01105 0.00281 0.00530 75 3PX 0.01197 -0.00569 0.00266 0.00045 0.00292 76 3PY -0.00290 -0.00507 0.01768 0.00319 0.00526 77 3PZ 0.00702 -0.01125 0.00400 -0.01882 -0.01591 78 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 79 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 80 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 81 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 82 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 83 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06551 0.33413 18 2PX 0.01796 -0.02991 0.34509 19 2PY -0.00897 0.01672 0.04494 0.43262 20 2PZ -0.00149 -0.00112 0.00767 -0.00795 0.39378 21 3S -0.14346 0.24646 -0.07192 -0.00074 0.01361 22 3PX 0.02261 -0.04538 0.08556 0.01350 0.02340 23 3PY -0.00321 -0.00028 0.01655 0.10210 -0.00284 24 3PZ -0.00272 0.00244 0.01766 -0.00719 0.26150 25 4XX -0.01799 -0.00061 0.01474 -0.02038 -0.00185 26 4YY -0.01931 0.00147 -0.01021 0.00875 0.00067 27 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 28 4XY -0.00388 0.00796 -0.02027 -0.00409 0.00237 29 4XZ 0.00040 -0.00094 -0.00206 0.00211 0.00148 30 4YZ -0.00003 -0.00015 0.00268 -0.00019 0.01471 31 3 C 1S 0.02194 -0.04474 0.00119 -0.08894 -0.00123 32 2S -0.04474 0.08335 -0.00237 0.18003 -0.00013 33 2PX 0.00119 -0.00237 0.04666 -0.01470 0.02226 34 2PY 0.08894 -0.18003 0.01470 -0.31199 0.00210 35 2PZ -0.00123 -0.00013 0.02226 -0.00210 0.33229 36 3S -0.00708 0.02925 0.01260 0.14211 0.00785 37 3PX -0.00624 0.01273 0.03364 -0.02609 0.01566 38 3PY 0.00862 -0.02508 0.00185 -0.07241 0.00055 39 3PZ -0.00035 -0.00172 0.01423 -0.00156 0.21632 40 4XX 0.00468 -0.01083 -0.00112 -0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 0.00658 -0.00098 42 4ZZ 0.00214 -0.00454 -0.00053 -0.00688 0.00125 43 4XY -0.00074 0.00196 -0.00982 -0.00453 -0.00152 44 4XZ -0.00033 0.00105 -0.00028 0.00151 -0.00580 45 4YZ 0.00012 0.00012 -0.00092 0.00063 -0.01971 46 4 H 1S -0.00637 0.01668 0.02716 -0.00755 -0.00318 47 2S -0.00731 0.02014 0.03735 0.00283 -0.00713 48 5 H 1S -0.06804 0.13463 -0.18506 -0.18497 0.00944 49 2S -0.01827 0.04265 -0.14259 -0.15532 0.01132 50 6 H 1S 0.01715 -0.03813 0.00481 -0.04710 -0.00032 51 2S 0.01905 -0.04045 0.02246 -0.07997 0.00104 52 7 H 1S -0.00125 0.00000 0.00601 -0.00572 0.00324 53 2S -0.00063 -0.00204 0.00790 -0.00189 0.04952 54 8 O 1S -0.00192 0.00452 0.00972 0.00265 -0.00195 55 2S 0.00765 -0.01533 -0.02112 -0.01992 0.00658 56 2PX -0.00786 0.01803 -0.01623 0.05796 -0.00183 57 2PY -0.02367 0.05758 0.02617 0.05324 -0.01260 58 2PZ 0.00161 0.00348 -0.01357 0.00169 -0.15704 59 3S -0.00187 -0.00231 -0.06458 0.02653 -0.00050 60 3PX -0.00539 0.01091 -0.00574 0.03674 -0.00409 61 3PY -0.01492 0.03902 0.02369 0.03409 -0.00405 62 3PZ 0.00024 0.00394 -0.01574 0.00405 -0.14574 63 4XX 0.00061 -0.00030 0.00242 -0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 -0.00246 0.00063 65 4ZZ 0.00096 -0.00114 0.00081 -0.00427 0.00071 66 4XY -0.00136 0.00306 0.00176 0.00722 -0.00023 67 4XZ 0.00007 -0.00027 -0.00097 -0.00003 -0.00713 68 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 69 9 O 1S 0.00611 -0.00660 -0.03517 0.00966 0.00569 70 2S -0.00891 0.00820 0.08213 -0.03317 -0.01018 71 2PX 0.06664 -0.14004 -0.30554 0.13749 0.02709 72 2PY -0.02579 0.05563 0.11872 -0.04154 -0.02529 73 2PZ -0.00775 0.02004 0.03999 -0.01400 0.05513 74 3S 0.00031 -0.01721 0.06248 0.03322 -0.03263 75 3PX 0.03485 -0.07037 -0.16401 0.07367 0.00875 76 3PY -0.02167 0.04315 0.08250 -0.03044 -0.02611 77 3PZ -0.00575 0.01416 0.02517 -0.00615 0.00172 78 4XX -0.00580 0.00979 0.00090 -0.00909 -0.00114 79 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00148 80 4ZZ 0.00320 -0.00452 -0.00369 -0.00310 0.00459 81 4XY 0.00591 -0.01115 -0.01652 -0.00407 0.00176 82 4XZ 0.00153 -0.00275 -0.00405 0.00161 -0.01062 83 4YZ -0.00098 0.00165 0.00329 -0.00021 0.00627 21 22 23 24 25 21 3S 0.22596 22 3PX -0.04318 0.03686 23 3PY 0.00827 0.00129 0.03361 24 3PZ 0.00937 0.01858 -0.00180 0.17721 25 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 26 4YY 0.00264 -0.00089 0.00053 -0.00012 -0.00118 27 4ZZ -0.01109 0.00137 0.00080 -0.00011 -0.00025 28 4XY 0.01091 -0.00545 0.00062 0.00089 -0.00054 29 4XZ -0.00011 -0.00009 0.00026 -0.00028 -0.00013 30 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 31 3 C 1S -0.00708 -0.00624 -0.00862 -0.00035 0.00468 32 2S 0.02925 0.01273 0.02508 -0.00172 -0.01083 33 2PX 0.01260 0.03364 -0.00185 0.01423 -0.00112 34 2PY -0.14211 0.02609 -0.07241 0.00156 0.01629 35 2PZ 0.00785 0.01566 -0.00055 0.21632 -0.00083 36 3S -0.02412 0.01494 0.00792 0.00446 -0.00910 37 3PX 0.01494 0.00576 -0.00131 0.01187 0.00268 38 3PY -0.00792 0.00131 -0.00936 0.00007 0.00440 39 3PZ 0.00446 0.01187 -0.00007 0.14316 -0.00098 40 4XX -0.00910 0.00268 -0.00440 -0.00098 0.00072 41 4YY 0.00795 -0.00219 0.00223 -0.00053 0.00002 42 4ZZ -0.00198 -0.00078 -0.00104 0.00114 0.00035 43 4XY 0.00791 -0.00270 0.00052 -0.00156 -0.00046 44 4XZ 0.00048 -0.00142 0.00015 -0.00557 0.00009 45 4YZ -0.00092 -0.00156 -0.00003 -0.01373 0.00011 46 4 H 1S 0.02429 0.01268 -0.00911 -0.00479 -0.00149 47 2S 0.02235 0.01229 -0.00533 -0.01182 -0.00075 48 5 H 1S 0.12985 -0.06121 -0.04498 0.00256 0.00216 49 2S 0.05339 -0.03818 -0.03598 0.00430 0.00209 50 6 H 1S -0.05922 0.00668 -0.01968 0.00041 0.00403 51 2S -0.05452 0.00654 -0.02210 0.00282 0.00711 52 7 H 1S 0.00865 0.00750 -0.00279 0.00842 -0.00199 53 2S 0.00710 0.01017 0.00073 0.04662 -0.00285 54 8 O 1S -0.02146 -0.00022 -0.00891 -0.00118 0.00009 55 2S 0.04447 0.00531 0.01701 0.00380 0.00020 56 2PX 0.01080 -0.03205 0.01529 -0.00243 0.00109 57 2PY 0.12569 -0.04148 0.05994 -0.00856 0.00113 58 2PZ -0.00716 -0.02503 -0.00760 -0.14791 0.00221 59 3S 0.08004 -0.01529 0.03731 -0.00149 -0.00362 60 3PX 0.00820 -0.01905 0.01136 -0.00374 0.00084 61 3PY 0.08180 -0.02616 0.03978 -0.00284 0.00147 62 3PZ -0.00373 -0.02147 -0.00453 -0.12789 0.00143 63 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 64 4YY -0.00736 0.00217 -0.00281 0.00058 0.00029 65 4ZZ -0.00096 -0.00066 -0.00103 0.00004 0.00025 66 4XY 0.00089 0.00197 0.00101 -0.00006 -0.00057 67 4XZ -0.00022 -0.00058 0.00016 -0.00400 0.00001 68 4YZ 0.00100 0.00040 0.00059 0.00299 -0.00002 69 9 O 1S 0.02916 0.00816 0.01334 0.00121 -0.00605 70 2S -0.07843 -0.02319 -0.02892 -0.00026 0.01466 71 2PX -0.07314 -0.07347 0.03693 0.00128 -0.01743 72 2PY 0.05302 -0.01569 0.04863 -0.01043 0.02262 73 2PZ 0.01417 0.01109 -0.00651 0.01372 0.00632 74 3S -0.10734 -0.03074 -0.02226 -0.01648 0.00965 75 3PX -0.03670 -0.03905 0.01741 -0.00383 -0.00985 76 3PY 0.04145 -0.01001 0.03082 -0.01288 0.01477 77 3PZ 0.00909 0.00548 -0.00432 -0.01542 0.00425 78 4XX 0.00788 -0.00062 -0.00289 -0.00053 0.00032 79 4YY 0.00071 -0.00021 0.00304 -0.00069 0.00123 80 4ZZ -0.00101 0.00112 -0.00077 0.00258 -0.00041 81 4XY -0.00683 -0.00325 -0.00156 0.00030 -0.00054 82 4XZ -0.00198 -0.00140 0.00057 -0.00682 -0.00023 83 4YZ 0.00111 0.00045 0.00030 0.00329 0.00047 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY 0.00033 -0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ -0.00011 0.00010 -0.00005 -0.00070 0.00115 31 3 C 1S -0.00538 0.00214 0.00074 -0.00033 -0.00012 32 2S 0.01022 -0.00454 -0.00196 0.00105 -0.00012 33 2PX 0.00200 -0.00053 0.00982 -0.00028 0.00092 34 2PY -0.00658 0.00688 -0.00453 -0.00151 0.00063 35 2PZ -0.00098 0.00125 0.00152 -0.00580 0.01971 36 3S 0.00795 -0.00198 -0.00791 0.00048 0.00092 37 3PX -0.00219 -0.00078 0.00270 -0.00142 0.00156 38 3PY -0.00223 0.00104 0.00052 -0.00015 -0.00003 39 3PZ -0.00053 0.00114 0.00156 -0.00557 0.01373 40 4XX 0.00002 0.00035 0.00046 0.00009 -0.00011 41 4YY -0.00014 -0.00047 -0.00027 -0.00002 0.00002 42 4ZZ -0.00047 0.00029 -0.00009 -0.00006 0.00002 43 4XY 0.00027 0.00009 0.00120 0.00008 -0.00014 44 4XZ -0.00002 -0.00006 -0.00008 0.00036 -0.00010 45 4YZ -0.00002 -0.00002 -0.00014 0.00010 -0.00073 46 4 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00142 47 2S 0.00107 -0.00173 -0.00263 0.00453 -0.00236 48 5 H 1S 0.00163 -0.00582 0.01626 -0.00041 -0.00083 49 2S 0.00074 -0.00141 0.01327 -0.00038 -0.00055 50 6 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 51 2S -0.00316 0.00088 -0.00587 -0.00112 0.00067 52 7 H 1S -0.00020 0.00082 -0.00030 -0.00329 0.00239 53 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 54 8 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 55 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 56 2PX -0.00431 -0.00008 -0.01026 0.00046 0.00065 57 2PY -0.00626 -0.00021 -0.00509 -0.00074 0.00117 58 2PZ 0.00112 -0.00039 0.00097 0.00579 -0.00053 59 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 60 3PX -0.00238 -0.00018 -0.00607 0.00078 -0.00008 61 3PY -0.00471 -0.00027 -0.00319 -0.00082 0.00127 62 3PZ 0.00100 -0.00038 0.00066 0.00472 -0.00239 63 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 64 4YY 0.00008 -0.00007 0.00052 0.00002 -0.00008 65 4ZZ -0.00026 0.00009 -0.00019 -0.00007 0.00022 66 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 67 4XZ -0.00007 0.00001 -0.00016 -0.00001 -0.00044 68 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 69 9 O 1S 0.00208 0.00209 0.00677 0.00132 -0.00078 70 2S -0.00472 -0.00426 -0.01542 -0.00293 0.00186 71 2PX 0.00953 0.01155 0.01842 0.00532 -0.00271 72 2PY -0.01696 -0.00383 0.01485 -0.00381 0.00022 73 2PZ 0.00089 -0.00638 -0.00471 0.03070 -0.01770 74 3S -0.00175 -0.00242 -0.02188 -0.00336 0.00202 75 3PX 0.00572 0.00585 0.00873 0.00302 -0.00158 76 3PY -0.01111 -0.00280 0.00860 -0.00285 0.00010 77 3PZ 0.00088 -0.00454 -0.00387 0.02205 -0.01429 78 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 79 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 80 4ZZ 0.00022 0.00027 0.00012 0.00044 -0.00010 81 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 82 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 83 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06551 0.33413 33 2PX 0.01796 -0.02991 0.34509 34 2PY 0.00897 -0.01672 -0.04494 0.43262 35 2PZ -0.00149 -0.00112 0.00767 0.00795 0.39378 36 3S -0.14346 0.24646 -0.07192 0.00074 0.01361 37 3PX 0.02261 -0.04538 0.08556 -0.01350 0.02340 38 3PY 0.00321 0.00028 -0.01655 0.10210 0.00284 39 3PZ -0.00272 0.00244 0.01766 0.00719 0.26150 40 4XX -0.01799 -0.00061 0.01474 0.02038 -0.00185 41 4YY -0.01931 0.00147 -0.01021 -0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 -0.00127 0.00018 43 4XY 0.00388 -0.00796 0.02027 -0.00409 -0.00237 44 4XZ 0.00040 -0.00094 -0.00206 -0.00211 0.00148 45 4YZ 0.00003 0.00015 -0.00268 -0.00019 -0.01471 46 4 H 1S -0.00637 0.01668 0.02716 0.00755 -0.00318 47 2S -0.00731 0.02014 0.03735 -0.00283 -0.00713 48 5 H 1S 0.01715 -0.03813 0.00481 0.04710 -0.00032 49 2S 0.01905 -0.04045 0.02246 0.07997 0.00104 50 6 H 1S -0.06804 0.13463 -0.18506 0.18497 0.00944 51 2S -0.01827 0.04265 -0.14259 0.15532 0.01132 52 7 H 1S -0.00125 0.00000 0.00601 0.00572 0.00324 53 2S -0.00063 -0.00204 0.00790 0.00189 0.04952 54 8 O 1S 0.00611 -0.00660 -0.03517 -0.00966 0.00569 55 2S -0.00891 0.00820 0.08213 0.03317 -0.01018 56 2PX 0.06664 -0.14004 -0.30554 -0.13749 0.02709 57 2PY 0.02579 -0.05563 -0.11872 -0.04154 0.02529 58 2PZ -0.00775 0.02004 0.03999 0.01400 0.05513 59 3S 0.00031 -0.01721 0.06248 -0.03322 -0.03263 60 3PX 0.03485 -0.07037 -0.16401 -0.07367 0.00875 61 3PY 0.02167 -0.04315 -0.08250 -0.03044 0.02611 62 3PZ -0.00575 0.01416 0.02517 0.00615 0.00172 63 4XX -0.00580 0.00979 0.00090 0.00909 -0.00114 64 4YY -0.00042 0.00095 0.00639 0.00054 -0.00148 65 4ZZ 0.00320 -0.00452 -0.00369 0.00310 0.00459 66 4XY -0.00591 0.01115 0.01652 -0.00407 -0.00176 67 4XZ 0.00153 -0.00275 -0.00405 -0.00161 -0.01062 68 4YZ 0.00098 -0.00165 -0.00329 -0.00021 -0.00627 69 9 O 1S -0.00192 0.00452 0.00972 -0.00265 -0.00195 70 2S 0.00765 -0.01533 -0.02112 0.01992 0.00658 71 2PX -0.00786 0.01803 -0.01623 -0.05796 -0.00183 72 2PY 0.02367 -0.05758 -0.02617 0.05324 0.01260 73 2PZ 0.00161 0.00348 -0.01357 -0.00169 -0.15704 74 3S -0.00187 -0.00231 -0.06458 -0.02653 -0.00050 75 3PX -0.00539 0.01091 -0.00574 -0.03674 -0.00409 76 3PY 0.01492 -0.03902 -0.02369 0.03409 0.00405 77 3PZ 0.00024 0.00394 -0.01574 -0.00405 -0.14574 78 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 79 4YY 0.00130 -0.00245 0.00073 0.00246 0.00063 80 4ZZ 0.00096 -0.00114 0.00081 0.00427 0.00071 81 4XY 0.00136 -0.00306 -0.00176 0.00722 0.00023 82 4XZ 0.00007 -0.00027 -0.00097 0.00003 -0.00713 83 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 36 37 38 39 40 36 3S 0.22596 37 3PX -0.04318 0.03686 38 3PY -0.00827 -0.00129 0.03361 39 3PZ 0.00937 0.01858 0.00180 0.17721 40 4XX -0.00289 0.00098 0.00353 -0.00062 0.00269 41 4YY 0.00264 -0.00089 -0.00053 -0.00012 -0.00118 42 4ZZ -0.01109 0.00137 -0.00080 -0.00011 -0.00025 43 4XY -0.01091 0.00545 0.00062 -0.00089 0.00054 44 4XZ -0.00011 -0.00009 -0.00026 -0.00028 -0.00013 45 4YZ 0.00013 -0.00117 -0.00009 -0.01008 0.00003 46 4 H 1S 0.02429 0.01268 0.00911 -0.00479 -0.00149 47 2S 0.02235 0.01229 0.00533 -0.01182 -0.00075 48 5 H 1S -0.05922 0.00668 0.01968 0.00041 0.00403 49 2S -0.05452 0.00654 0.02210 0.00282 0.00711 50 6 H 1S 0.12985 -0.06121 0.04498 0.00256 0.00216 51 2S 0.05339 -0.03818 0.03598 0.00430 0.00209 52 7 H 1S 0.00865 0.00750 0.00279 0.00842 -0.00199 53 2S 0.00710 0.01017 -0.00073 0.04662 -0.00285 54 8 O 1S 0.02916 0.00816 -0.01334 0.00121 -0.00605 55 2S -0.07843 -0.02319 0.02892 -0.00026 0.01466 56 2PX -0.07314 -0.07347 -0.03693 0.00128 -0.01743 57 2PY -0.05302 0.01569 0.04863 0.01043 -0.02262 58 2PZ 0.01417 0.01109 0.00651 0.01372 0.00632 59 3S -0.10734 -0.03074 0.02226 -0.01648 0.00965 60 3PX -0.03670 -0.03905 -0.01741 -0.00383 -0.00985 61 3PY -0.04145 0.01001 0.03082 0.01288 -0.01477 62 3PZ 0.00909 0.00548 0.00432 -0.01542 0.00425 63 4XX 0.00788 -0.00062 0.00289 -0.00053 0.00032 64 4YY 0.00071 -0.00021 -0.00304 -0.00069 0.00123 65 4ZZ -0.00101 0.00112 0.00077 0.00258 -0.00041 66 4XY 0.00683 0.00325 -0.00156 -0.00030 0.00054 67 4XZ -0.00198 -0.00140 -0.00057 -0.00682 -0.00023 68 4YZ -0.00111 -0.00045 0.00030 -0.00329 -0.00047 69 9 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 70 2S 0.04447 0.00531 -0.01701 0.00380 0.00020 71 2PX 0.01080 -0.03205 -0.01529 -0.00243 0.00109 72 2PY -0.12569 0.04148 0.05994 0.00856 -0.00113 73 2PZ -0.00716 -0.02503 0.00760 -0.14791 0.00221 74 3S 0.08004 -0.01529 -0.03731 -0.00149 -0.00362 75 3PX 0.00820 -0.01905 -0.01136 -0.00374 0.00084 76 3PY -0.08180 0.02616 0.03978 0.00284 -0.00147 77 3PZ -0.00373 -0.02147 0.00453 -0.12789 0.00143 78 4XX 0.00001 0.00171 0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 0.00281 0.00058 0.00029 80 4ZZ -0.00096 -0.00066 0.00103 0.00004 0.00025 81 4XY -0.00089 -0.00197 0.00101 0.00006 0.00057 82 4XZ -0.00022 -0.00058 -0.00016 -0.00400 0.00001 83 4YZ -0.00100 -0.00040 0.00059 -0.00299 0.00002 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY -0.00033 0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ 0.00011 -0.00010 -0.00005 0.00070 0.00115 46 4 H 1S 0.00079 -0.00099 0.00137 0.00210 0.00142 47 2S 0.00107 -0.00173 0.00263 0.00453 0.00236 48 5 H 1S -0.00021 0.00083 0.00768 -0.00041 -0.00039 49 2S -0.00316 0.00088 0.00587 -0.00112 -0.00067 50 6 H 1S 0.00163 -0.00582 -0.01626 -0.00041 0.00083 51 2S 0.00074 -0.00141 -0.01327 -0.00038 0.00055 52 7 H 1S -0.00020 0.00082 0.00030 -0.00329 -0.00239 53 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 54 8 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 55 2S -0.00472 -0.00426 0.01542 -0.00293 -0.00186 56 2PX 0.00953 0.01155 -0.01842 0.00532 0.00271 57 2PY 0.01696 0.00383 0.01485 0.00381 0.00022 58 2PZ 0.00089 -0.00638 0.00471 0.03070 0.01770 59 3S -0.00175 -0.00242 0.02188 -0.00336 -0.00202 60 3PX 0.00572 0.00585 -0.00873 0.00302 0.00158 61 3PY 0.01111 0.00280 0.00860 0.00285 0.00010 62 3PZ 0.00088 -0.00454 0.00387 0.02205 0.01429 63 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 64 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 65 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 66 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 67 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 68 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 69 9 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 70 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 71 2PX -0.00431 -0.00008 0.01026 0.00046 -0.00065 72 2PY 0.00626 0.00021 -0.00509 0.00074 0.00117 73 2PZ 0.00112 -0.00039 -0.00097 0.00579 0.00053 74 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 75 3PX -0.00238 -0.00018 0.00607 0.00078 0.00008 76 3PY 0.00471 0.00027 -0.00319 0.00082 0.00127 77 3PZ 0.00100 -0.00038 -0.00066 0.00472 0.00239 78 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 79 4YY 0.00008 -0.00007 -0.00052 0.00002 0.00008 80 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 81 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 82 4XZ -0.00007 0.00001 0.00016 -0.00001 0.00044 83 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.16722 0.15021 48 5 H 1S -0.00612 -0.01412 0.21353 49 2S -0.01340 -0.02070 0.14953 0.11909 50 6 H 1S -0.00612 -0.01412 -0.00652 0.00100 0.21353 51 2S -0.01340 -0.02070 0.00100 0.00836 0.14953 52 7 H 1S -0.04236 -0.07853 -0.00161 -0.00186 -0.00161 53 2S -0.08506 -0.11076 -0.00437 -0.00252 -0.00437 54 8 O 1S 0.01105 0.00665 -0.00350 -0.00278 0.01455 55 2S -0.02533 -0.01464 0.01121 0.01116 -0.03121 56 2PX -0.03343 -0.04310 -0.03045 -0.05175 0.04062 57 2PY 0.01498 0.03400 -0.02439 -0.05728 -0.02130 58 2PZ 0.05531 0.11497 0.00452 -0.00341 -0.00834 59 3S -0.04881 -0.02422 0.01225 0.00158 -0.06993 60 3PX -0.02099 -0.02091 -0.01999 -0.03195 0.02139 61 3PY 0.00732 0.01859 -0.01723 -0.03817 -0.01343 62 3PZ 0.05073 0.09337 0.00422 -0.00266 -0.00780 63 4XX 0.00591 0.00479 -0.00093 -0.00081 0.00635 64 4YY -0.00015 -0.00241 0.00113 0.00331 0.00043 65 4ZZ -0.00036 0.00039 0.00052 0.00012 0.00094 66 4XY -0.00197 0.00031 -0.00130 -0.00025 -0.00474 67 4XZ -0.00390 -0.00468 -0.00012 -0.00026 -0.00001 68 4YZ 0.00103 -0.00137 -0.00027 -0.00029 0.00047 69 9 O 1S 0.01105 0.00665 0.01455 0.01801 -0.00350 70 2S -0.02533 -0.01464 -0.03121 -0.03791 0.01121 71 2PX -0.03343 -0.04310 0.04062 0.06394 -0.03045 72 2PY -0.01498 -0.03400 0.02130 0.02870 0.02439 73 2PZ 0.05531 0.11497 -0.00834 -0.01596 0.00452 74 3S -0.04881 -0.02422 -0.06993 -0.07380 0.01225 75 3PX -0.02099 -0.02091 0.02139 0.03154 -0.01999 76 3PY -0.00732 -0.01859 0.01343 0.01521 0.01723 77 3PZ 0.05073 0.09337 -0.00780 -0.01389 0.00422 78 4XX 0.00591 0.00479 0.00635 0.00266 -0.00093 79 4YY -0.00015 -0.00241 0.00043 0.00208 0.00113 80 4ZZ -0.00036 0.00039 0.00094 0.00161 0.00052 81 4XY 0.00197 -0.00031 0.00474 0.00587 0.00130 82 4XZ -0.00390 -0.00468 -0.00001 0.00056 -0.00012 83 4YZ -0.00103 0.00137 -0.00047 -0.00071 0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.00186 0.22357 53 2S -0.00252 0.18666 0.20442 54 8 O 1S 0.01801 0.00816 0.00143 2.07554 55 2S -0.03791 -0.01981 -0.00456 -0.17846 0.50669 56 2PX 0.06394 -0.02569 -0.03389 -0.01325 0.02539 57 2PY -0.02870 0.01327 0.03191 -0.03971 0.07607 58 2PZ -0.01596 -0.08131 -0.18467 0.00787 -0.01378 59 3S -0.07380 -0.03847 -0.00766 -0.24225 0.58774 60 3PX 0.03154 -0.01964 -0.02237 -0.01153 0.02256 61 3PY -0.01521 0.00927 0.02028 -0.02601 0.05075 62 3PZ -0.01389 -0.07450 -0.15054 0.00534 -0.00978 63 4XX 0.00266 0.00162 0.00078 -0.01783 0.00300 64 4YY 0.00208 -0.00024 -0.00245 -0.01287 -0.00769 65 4ZZ 0.00161 0.00131 0.00064 -0.01142 -0.01060 66 4XY -0.00587 -0.00089 0.00090 0.00205 -0.00455 67 4XZ 0.00056 0.00494 0.00462 -0.00032 0.00056 68 4YZ 0.00071 -0.00111 0.00340 0.00016 -0.00041 69 9 O 1S -0.00278 0.00816 0.00143 0.00085 -0.00178 70 2S 0.01116 -0.01981 -0.00456 -0.00178 0.00513 71 2PX -0.05175 -0.02569 -0.03389 -0.00955 0.01632 72 2PY 0.05728 -0.01327 -0.03191 0.01086 -0.02743 73 2PZ -0.00341 -0.08131 -0.18467 -0.00309 0.00751 74 3S 0.00158 -0.03847 -0.00766 -0.01180 0.02414 75 3PX -0.03195 -0.01964 -0.02237 -0.01123 0.02293 76 3PY 0.03817 -0.00927 -0.02028 0.00492 -0.01283 77 3PZ -0.00266 -0.07450 -0.15054 -0.00316 0.00692 78 4XX -0.00081 0.00162 0.00078 0.00021 -0.00029 79 4YY 0.00331 -0.00024 -0.00245 0.00039 -0.00120 80 4ZZ 0.00012 0.00131 0.00064 -0.00033 0.00113 81 4XY 0.00025 0.00089 -0.00090 -0.00116 0.00274 82 4XZ -0.00026 0.00494 0.00462 -0.00018 0.00020 83 4YZ 0.00029 0.00111 -0.00340 -0.00003 0.00004 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.04166 0.66473 58 2PZ 0.00409 0.02837 0.82408 59 3S 0.07487 0.20849 -0.04697 0.73077 60 3PX 0.27918 0.05403 0.00524 0.05754 0.14728 61 3PY 0.04618 0.42290 0.02586 0.13342 0.04401 62 3PZ 0.00286 0.02639 0.58893 -0.02842 0.00484 63 4XX -0.01160 0.00485 0.00003 0.00207 -0.00573 64 4YY 0.00065 -0.04119 -0.00256 -0.01654 -0.00180 65 4ZZ 0.00159 0.00707 0.00951 -0.01131 0.00094 66 4XY -0.02467 -0.00839 -0.00050 -0.00678 -0.01292 67 4XZ 0.00517 -0.00014 -0.01248 0.00206 0.00271 68 4YZ 0.00007 0.00456 -0.03212 0.00209 0.00026 69 9 O 1S -0.00955 -0.01086 -0.00309 -0.01180 -0.01123 70 2S 0.01632 0.02743 0.00751 0.02414 0.02293 71 2PX -0.01354 -0.00432 0.01447 0.07816 -0.00222 72 2PY 0.00432 0.13628 0.00505 -0.06338 0.00370 73 2PZ 0.01447 -0.00505 0.04997 0.02942 0.02286 74 3S 0.07816 0.06338 0.02942 0.07636 0.06049 75 3PX -0.00222 -0.00370 0.02286 0.06049 0.00207 76 3PY 0.01062 0.10629 0.01037 -0.03295 0.00711 77 3PZ 0.01662 -0.00230 0.05011 0.02558 0.02019 78 4XX -0.00458 0.00463 0.00162 -0.00084 -0.00235 79 4YY 0.00056 -0.00239 0.00073 -0.00540 -0.00024 80 4ZZ -0.00234 -0.00073 -0.00200 0.00139 -0.00134 81 4XY -0.00039 -0.00393 0.00137 0.00418 -0.00029 82 4XZ -0.00033 0.00067 0.00120 0.00082 -0.00026 83 4YZ 0.00102 0.00134 0.00150 0.00041 0.00112 61 62 63 64 65 61 3PY 0.27084 62 3PZ 0.02118 0.42624 63 4XX 0.00244 0.00020 0.00097 64 4YY -0.02577 -0.00223 -0.00038 0.00295 65 4ZZ 0.00465 0.00636 0.00008 -0.00030 0.00070 66 4XY -0.00627 -0.00034 0.00030 0.00034 -0.00022 67 4XZ -0.00019 -0.00831 -0.00014 0.00005 -0.00016 68 4YZ 0.00245 -0.02205 0.00008 -0.00025 -0.00034 69 9 O 1S -0.00492 -0.00316 0.00021 0.00039 -0.00033 70 2S 0.01283 0.00692 -0.00029 -0.00120 0.00113 71 2PX -0.01062 0.01662 -0.00458 0.00056 -0.00234 72 2PY 0.10629 0.00230 -0.00463 0.00239 0.00073 73 2PZ -0.01037 0.05011 0.00162 0.00073 -0.00200 74 3S 0.03295 0.02558 -0.00084 -0.00540 0.00139 75 3PX -0.00711 0.02019 -0.00235 -0.00024 -0.00134 76 3PY 0.08041 0.00727 -0.00266 0.00017 0.00075 77 3PZ -0.00727 0.05104 0.00133 0.00031 -0.00172 78 4XX 0.00266 0.00133 0.00037 -0.00040 0.00013 79 4YY -0.00017 0.00031 -0.00040 0.00088 -0.00014 80 4ZZ -0.00075 -0.00172 0.00013 -0.00014 0.00003 81 4XY -0.00303 0.00118 -0.00001 0.00016 -0.00003 82 4XZ 0.00034 0.00127 -0.00007 -0.00005 0.00000 83 4YZ 0.00088 0.00079 -0.00003 0.00005 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ -0.00024 0.00061 68 4YZ -0.00006 0.00050 0.00148 69 9 O 1S 0.00116 -0.00018 0.00003 2.07554 70 2S -0.00274 0.00020 -0.00004 -0.17846 0.50669 71 2PX 0.00039 -0.00033 -0.00102 -0.01325 0.02539 72 2PY -0.00393 -0.00067 0.00134 0.03971 -0.07607 73 2PZ -0.00137 0.00120 -0.00150 0.00787 -0.01378 74 3S -0.00418 0.00082 -0.00041 -0.24225 0.58774 75 3PX 0.00029 -0.00026 -0.00112 -0.01153 0.02256 76 3PY -0.00303 -0.00034 0.00088 0.02601 -0.05075 77 3PZ -0.00118 0.00127 -0.00079 0.00534 -0.00978 78 4XX 0.00001 -0.00007 0.00003 -0.01783 0.00300 79 4YY -0.00016 -0.00005 -0.00005 -0.01287 -0.00769 80 4ZZ 0.00003 0.00000 0.00000 -0.01142 -0.01060 81 4XY -0.00037 -0.00001 -0.00010 -0.00205 0.00455 82 4XZ 0.00001 0.00031 -0.00005 -0.00032 0.00056 83 4YZ -0.00010 0.00005 -0.00020 -0.00016 0.00041 71 72 73 74 75 71 2PX 0.53914 72 2PY -0.04166 0.66473 73 2PZ 0.00409 -0.02837 0.82408 74 3S 0.07487 -0.20849 -0.04697 0.73077 75 3PX 0.27918 -0.05403 0.00524 0.05754 0.14728 76 3PY -0.04618 0.42290 -0.02586 -0.13342 -0.04401 77 3PZ 0.00286 -0.02639 0.58893 -0.02842 0.00484 78 4XX -0.01160 -0.00485 0.00003 0.00207 -0.00573 79 4YY 0.00065 0.04119 -0.00256 -0.01654 -0.00180 80 4ZZ 0.00159 -0.00707 0.00951 -0.01131 0.00094 81 4XY 0.02467 -0.00839 0.00050 0.00678 0.01292 82 4XZ 0.00517 0.00014 -0.01248 0.00206 0.00271 83 4YZ -0.00007 0.00456 0.03212 -0.00209 -0.00026 76 77 78 79 80 76 3PY 0.27084 77 3PZ -0.02118 0.42624 78 4XX -0.00244 0.00020 0.00097 79 4YY 0.02577 -0.00223 -0.00038 0.00295 80 4ZZ -0.00465 0.00636 0.00008 -0.00030 0.00070 81 4XY -0.00627 0.00034 -0.00030 -0.00034 0.00022 82 4XZ 0.00019 -0.00831 -0.00014 0.00005 -0.00016 83 4YZ 0.00245 0.02205 -0.00008 0.00025 0.00034 81 82 83 81 4XY 0.00164 82 4XZ 0.00024 0.00061 83 4YZ -0.00006 -0.00050 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34358 3 2PX 0.00000 0.00000 0.38764 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46470 6 3S -0.02759 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07931 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08915 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00029 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 21 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00196 0.03448 0.05327 0.00000 0.04937 47 2S -0.00124 0.01860 0.02811 0.00000 0.03106 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 H 1S -0.00182 0.03187 0.01043 0.00000 0.08878 53 2S -0.00085 0.01295 0.00497 0.00000 0.05666 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 55 2S -0.00001 0.00018 0.00442 0.00802 0.00023 56 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 57 2PY -0.00021 0.01228 0.02060 0.02315 0.00116 58 2PZ -0.00001 0.00034 0.00038 0.00104 -0.00013 59 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 60 3PX -0.00064 0.00640 -0.00099 0.01982 0.00053 61 3PY -0.00294 0.02878 0.02786 0.01971 0.00173 62 3PZ -0.00006 0.00074 0.00043 0.00142 -0.00479 63 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 64 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 65 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 66 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 67 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 68 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 70 2S -0.00001 0.00018 0.00442 0.00802 0.00023 71 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02315 0.00116 73 2PZ -0.00001 0.00034 0.00038 0.00104 -0.00013 74 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 75 3PX -0.00064 0.00640 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02786 0.01971 0.00173 77 3PZ -0.00006 0.00074 0.00043 0.00142 -0.00479 78 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 79 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 80 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 81 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 82 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 83 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 6 7 8 9 10 6 3S 0.22947 7 3PX 0.00000 0.05581 8 3PY 0.00000 0.00000 0.02630 9 3PZ 0.00000 0.00000 0.00000 0.06717 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00318 -0.00003 0.00053 19 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00370 -0.00318 -0.00003 0.00053 34 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.03979 0.03052 0.00000 0.01893 0.00195 47 2S 0.02222 0.02518 0.00000 0.01468 0.00266 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 H 1S 0.04370 0.00516 0.00000 0.03713 -0.00097 53 2S 0.02819 0.00234 0.00000 0.02413 -0.00239 54 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 55 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 56 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 57 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 58 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 59 3S -0.05945 -0.00507 -0.00335 -0.00001 -0.00168 60 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 61 3PY 0.02170 0.01188 -0.00006 0.00072 0.00262 62 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 63 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 64 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 65 4ZZ 0.00012 -0.00002 0.00021 -0.00005 -0.00001 66 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 67 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 68 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 69 9 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 70 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 71 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 73 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 74 3S -0.05945 -0.00507 -0.00335 -0.00001 -0.00168 75 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 76 3PY 0.02170 0.01188 -0.00006 0.00072 0.00262 77 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 78 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 79 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 80 4ZZ 0.00012 -0.00002 0.00021 -0.00005 -0.00001 81 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 82 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 83 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00233 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00135 0.00045 0.00000 0.00545 0.00000 47 2S -0.00206 -0.00079 0.00000 0.00134 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 H 1S -0.00150 0.00654 0.00000 0.00264 0.00000 53 2S -0.00365 0.00690 0.00000 0.00089 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 56 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 57 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 58 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 61 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 62 3PZ 0.00052 -0.00018 0.00015 0.00202 0.00239 63 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 64 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 65 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 66 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 67 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 68 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 71 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 74 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 75 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 76 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 77 3PZ 0.00052 -0.00018 0.00015 0.00202 0.00239 78 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 79 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 80 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 81 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 83 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33413 18 2PX 0.00000 0.00000 0.34509 19 2PY 0.00000 0.00000 0.00000 0.43262 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 21 3S -0.02643 0.20019 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 25 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01191 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00376 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S -0.00234 0.03784 0.05128 0.04713 0.00013 49 2S -0.00171 0.02053 0.02790 0.02794 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 57 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 58 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 59 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 60 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 61 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 62 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 70 2S -0.00002 0.00081 0.01312 0.00199 0.00016 71 2PX -0.00036 0.01713 0.05159 0.01117 0.00059 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 74 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 75 3PX -0.00366 0.03262 0.04214 0.01284 0.00041 76 3PY -0.00085 0.00750 0.01438 -0.00433 0.00046 77 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 78 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 79 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 80 4ZZ 0.00000 -0.00037 -0.00045 0.00014 0.00002 81 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 82 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22596 22 3PX 0.00000 0.03686 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17721 25 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01420 0.00000 -0.00105 33 2PX 0.00000 0.00833 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01415 0.00000 0.00480 0.00000 -0.00238 37 3PX 0.00000 0.00338 0.00000 0.00000 0.00000 38 3PY 0.00480 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08402 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01413 0.00009 0.00084 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 53 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 56 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 57 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 58 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 59 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 60 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 61 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 62 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 63 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 65 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 66 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 69 9 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00679 0.00298 0.00003 0.00378 72 2PY 0.00245 -0.00126 0.00449 0.00008 0.00270 73 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 74 3S -0.05035 -0.01785 0.00485 0.00096 0.00305 75 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01161 0.00028 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 78 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 80 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 81 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 82 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00376 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 57 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00017 0.00002 0.00003 0.00000 0.00001 60 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 61 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 62 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 71 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 72 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 73 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 74 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 75 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 76 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 77 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 78 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33413 33 2PX 0.00000 0.00000 0.34509 34 2PY 0.00000 0.00000 0.00000 0.43262 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 36 3S -0.02643 0.20019 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04875 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05128 0.04713 0.00013 51 2S -0.00171 0.02053 0.02790 0.02794 0.00011 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 54 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 55 2S -0.00002 0.00081 0.01312 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05159 0.01117 0.00059 57 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 58 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 60 3PX -0.00366 0.03262 0.04214 0.01284 0.00041 61 3PY -0.00085 0.00750 0.01438 -0.00433 0.00046 62 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 63 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 64 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 65 4ZZ 0.00000 -0.00037 -0.00045 0.00014 0.00002 66 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 67 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 68 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 72 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 73 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 74 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 75 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 76 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 77 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22596 37 3PX 0.00000 0.03686 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17721 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 51 2S 0.03789 0.01631 0.01413 0.00009 0.00084 52 7 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 53 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 54 8 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 56 2PX 0.00901 0.00679 0.00298 0.00003 0.00378 57 2PY 0.00245 -0.00126 0.00449 0.00008 0.00270 58 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 59 3S -0.05035 -0.01785 0.00485 0.00096 0.00305 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 61 3PY 0.00713 -0.00213 0.01161 0.00028 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 63 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 64 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 65 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 66 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 67 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 68 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 71 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 72 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 73 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 74 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 75 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 78 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 80 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 81 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 56 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 57 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 58 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 59 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 62 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 63 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 0.00002 0.00003 0.00000 0.00001 75 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 76 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 77 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.11008 0.15021 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00019 0.09843 0.11909 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00019 0.00002 0.00089 0.09843 52 7 H 1S -0.00069 -0.01114 0.00000 0.00000 0.00000 53 2S -0.01206 -0.04312 0.00000 -0.00004 0.00000 54 8 O 1S 0.00000 0.00007 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00106 0.00000 0.00003 -0.00005 56 2PX -0.00011 -0.00200 0.00000 0.00011 -0.00014 57 2PY -0.00004 -0.00111 0.00000 0.00015 -0.00001 58 2PZ -0.00006 -0.00176 0.00000 0.00000 0.00000 59 3S -0.00200 -0.00491 0.00001 0.00003 -0.00257 60 3PX -0.00198 -0.00509 0.00003 0.00093 -0.00231 61 3PY -0.00049 -0.00318 0.00003 0.00135 -0.00017 62 3PZ -0.00158 -0.00749 0.00000 -0.00001 -0.00007 63 4XX 0.00009 0.00058 0.00000 -0.00001 0.00011 64 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 66 4XY 0.00003 -0.00002 0.00000 0.00000 0.00002 67 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00007 0.00000 0.00017 0.00000 70 2S -0.00005 -0.00106 -0.00005 -0.00253 0.00000 71 2PX -0.00011 -0.00200 -0.00014 -0.00349 0.00000 72 2PY -0.00004 -0.00111 -0.00001 -0.00018 0.00000 73 2PZ -0.00006 -0.00176 0.00000 -0.00007 0.00000 74 3S -0.00200 -0.00491 -0.00257 -0.01412 0.00001 75 3PX -0.00198 -0.00509 -0.00231 -0.00925 0.00003 76 3PY -0.00049 -0.00318 -0.00017 -0.00052 0.00003 77 3PZ -0.00158 -0.00749 -0.00007 -0.00033 0.00000 78 4XX 0.00009 0.00058 0.00011 0.00036 0.00000 79 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 80 4ZZ 0.00000 0.00003 0.00000 0.00012 0.00000 81 4XY 0.00003 -0.00002 0.00002 0.00007 0.00000 82 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 H 1S 0.00000 0.22357 53 2S -0.00004 0.12287 0.20442 54 8 O 1S 0.00017 0.00000 0.00001 2.07554 55 2S -0.00253 -0.00004 -0.00033 -0.04170 0.50669 56 2PX -0.00349 -0.00006 -0.00116 0.00000 0.00000 57 2PY -0.00018 -0.00003 -0.00103 0.00000 0.00000 58 2PZ -0.00007 -0.00020 -0.00634 0.00000 0.00000 59 3S -0.01412 -0.00156 -0.00154 -0.04052 0.44883 60 3PX -0.00925 -0.00137 -0.00404 0.00000 0.00000 61 3PY -0.00052 -0.00061 -0.00345 0.00000 0.00000 62 3PZ -0.00033 -0.00519 -0.02722 0.00000 0.00000 63 4XX 0.00036 0.00001 0.00008 -0.00060 0.00164 64 4YY 0.00015 0.00000 -0.00024 -0.00043 -0.00421 65 4ZZ 0.00012 0.00001 0.00006 -0.00038 -0.00580 66 4XY 0.00007 0.00001 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00003 -0.00004 -0.00033 0.00000 0.00000 71 2PX 0.00011 -0.00006 -0.00116 0.00000 0.00000 72 2PY 0.00015 -0.00003 -0.00103 0.00000 -0.00001 73 2PZ 0.00000 -0.00020 -0.00634 0.00000 0.00000 74 3S 0.00003 -0.00156 -0.00154 -0.00001 0.00034 75 3PX 0.00093 -0.00137 -0.00404 0.00000 0.00000 76 3PY 0.00135 -0.00061 -0.00345 0.00003 -0.00064 77 3PZ -0.00001 -0.00519 -0.02722 0.00000 0.00000 78 4XX -0.00001 0.00001 0.00008 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66473 58 2PZ 0.00000 0.00000 0.82408 59 3S 0.00000 0.00000 0.00000 0.73077 60 3PX 0.14002 0.00000 0.00000 0.00000 0.14728 61 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00631 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27084 62 3PZ 0.00000 0.42624 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00631 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66473 73 2PZ 0.00000 0.00000 0.82408 74 3S 0.00000 0.00000 0.00000 0.73077 75 3PX 0.14002 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27084 77 3PZ 0.00000 0.42624 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67260 4 2PY 0.53052 5 2PZ 0.77997 6 3S 0.45824 7 3PX 0.18294 8 3PY 0.09874 9 3PZ 0.29799 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02469 14 4XZ 0.02007 15 4YZ 0.01139 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64299 21 3S 0.44913 22 3PX 0.11665 23 3PY 0.16230 24 3PZ 0.43842 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64299 36 3S 0.44913 37 3PX 0.11665 38 3PY 0.16230 39 3PZ 0.43842 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30148 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53981 53 2S 0.32561 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96242 58 2PZ 1.13053 59 3S 1.00045 60 3PX 0.40390 61 3PY 0.56004 62 3PZ 0.68727 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96242 73 2PZ 1.13053 74 3S 1.00045 75 3PX 0.40390 76 3PY 0.56004 77 3PZ 0.68727 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655100 -0.060698 -0.060698 0.370665 0.006378 0.006378 2 C -0.060698 4.824637 0.629335 0.004577 0.372550 -0.041801 3 C -0.060698 0.629335 4.824637 0.004577 -0.041801 0.372550 4 H 0.370665 0.004577 0.004577 0.593313 -0.000197 -0.000197 5 H 0.006378 0.372550 -0.041801 -0.000197 0.529476 0.000925 6 H 0.006378 -0.041801 0.372550 -0.000197 0.000925 0.529476 7 H 0.352094 0.007496 0.007496 -0.067011 -0.000051 -0.000051 8 O 0.264434 -0.046109 0.249822 -0.032250 0.002674 -0.034815 9 O 0.264434 0.249822 -0.046109 -0.032250 -0.034815 0.002674 7 8 9 1 C 0.352094 0.264434 0.264434 2 C 0.007496 -0.046109 0.249822 3 C 0.007496 0.249822 -0.046109 4 H -0.067011 -0.032250 -0.032250 5 H -0.000051 0.002674 -0.034815 6 H -0.000051 -0.034815 0.002674 7 H 0.673745 -0.054148 -0.054148 8 O -0.054148 8.165789 -0.042714 9 O -0.054148 -0.042714 8.165789 Mulliken charges: 1 1 C 0.201914 2 C 0.060191 3 C 0.060191 4 H 0.158774 5 H 0.164861 6 H 0.164861 7 H 0.134577 8 O -0.472684 9 O -0.472684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495265 2 C 0.225052 3 C 0.225051 8 O -0.472684 9 O -0.472684 Electronic spatial extent (au): = 296.4228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1025 YYY= 0.0000 ZZZ= -0.8365 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3972 XZZ= 3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6458 YYYY= -155.0274 ZZZZ= -35.1812 XXXY= 0.0000 XXXZ= -3.0467 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776656789803D+02 E-N=-9.803370602423D+02 KE= 2.647883768202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176755 29.027151 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769480 1.767361 9 O -0.650070 1.926296 10 O -0.613112 1.765178 11 O -0.539380 1.341850 12 O -0.505187 1.277552 13 O -0.452074 1.631085 14 O -0.441426 1.749578 15 O -0.388711 2.034726 16 O -0.367161 2.411808 17 O -0.352457 1.370685 18 O -0.337659 2.362519 19 O -0.195950 1.975715 20 V 0.037932 1.654270 21 V 0.115628 1.811005 22 V 0.119248 1.063254 23 V 0.130577 1.302864 24 V 0.141120 1.851291 25 V 0.166525 1.457641 26 V 0.166782 1.208994 27 V 0.194753 2.514264 28 V 0.324149 1.770345 29 V 0.391491 2.409929 30 V 0.482847 1.804332 31 V 0.518161 2.099533 32 V 0.533244 2.400636 33 V 0.545181 2.660686 34 V 0.580426 1.856025 35 V 0.604316 2.567947 36 V 0.622945 2.168007 37 V 0.668661 2.012100 38 V 0.729463 2.130255 39 V 0.809664 2.683180 40 V 0.827838 2.796740 41 V 0.832577 2.634230 42 V 0.868413 2.432574 43 V 0.898914 2.691977 44 V 0.960045 3.301071 45 V 1.007054 2.498220 46 V 1.034376 2.498312 47 V 1.057457 3.079178 48 V 1.059638 2.787659 49 V 1.153703 2.738244 50 V 1.213433 2.662108 51 V 1.286941 3.091416 52 V 1.393871 2.491828 53 V 1.441260 2.704922 54 V 1.454558 2.736965 55 V 1.518189 2.852382 56 V 1.571282 2.712106 57 V 1.685347 2.815638 58 V 1.716501 2.747383 59 V 1.861067 3.318528 60 V 1.911386 3.617732 61 V 1.937135 3.621356 62 V 1.979431 3.841152 63 V 1.993239 3.554530 64 V 2.064132 3.604817 65 V 2.142325 3.557193 66 V 2.187327 3.889662 67 V 2.242768 3.531718 68 V 2.267610 3.591447 69 V 2.378014 3.637192 70 V 2.420479 3.728391 71 V 2.522540 3.775773 72 V 2.551303 4.350356 73 V 2.689626 4.423647 74 V 2.715764 4.283672 75 V 2.728549 4.876708 76 V 2.868680 4.609232 77 V 2.904558 4.699990 78 V 3.102596 4.776995 79 V 3.911284 10.626542 80 V 4.029302 11.035456 81 V 4.145961 10.298646 82 V 4.293933 10.139550 83 V 4.337274 10.004329 Total kinetic energy from orbitals= 2.647883768202D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C3H4O2|JH6415|09-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.314473 9739,-0.4179563954,-0.0379109991|C,-2.4329340541,-1.0830003579,0.01981 05728|C,-2.4329262696,0.2471124256,0.019811278|H,0.4554768174,-0.41796 04908,-0.8142195411|H,-3.2226555859,-1.8123668231,0.1053725902|H,-3.22 26392303,0.9764881075,0.1053740452|H,0.1401544441,-0.4179595282,0.9680 891297|O,-1.1471617803,0.7329294686,-0.1833699808|O,-1.1471752975,-1.5 688322563,-0.1833710949||Version=EM64W-G09RevD.01|State=1-A|HF=-267.11 04791|RMSD=4.710e-009|RMSF=1.067e-005|Dipole=-0.2249743,0.0000005,0.16 58942|Quadrupole=3.5240833,-2.2562231,-1.2678602,-0.0000335,-0.347832, 0.0000017|PG=C01 [X(C3H4O2)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:23:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3144739739,-0.4179563954,-0.0379109991 C,0,-2.4329340541,-1.0830003579,0.0198105728 C,0,-2.4329262696,0.2471124256,0.019811278 H,0,0.4554768174,-0.4179604908,-0.8142195411 H,0,-3.2226555859,-1.8123668231,0.1053725902 H,0,-3.2226392303,0.9764881075,0.1053740452 H,0,0.1401544441,-0.4179595282,0.9680891297 O,0,-1.1471617803,0.7329294686,-0.1833699808 O,0,-1.1471752975,-1.5688322563,-0.1833710949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.104 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9166 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7743 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7743 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4493 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4493 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4066 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5585 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4665 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9222 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5585 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4665 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9222 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0591 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0591 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.526 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.5165 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 18.2196 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.526 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.5165 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -18.2196 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.2038 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.2038 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.394 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -170.9157 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.394 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 170.9157 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 6 0 -0.314474 -0.417956 -0.037911 2 6 0 -2.432934 -1.083000 0.019811 3 6 0 -2.432926 0.247112 0.019811 4 1 0 0.455477 -0.417960 -0.814220 5 1 0 -3.222656 -1.812367 0.105373 6 1 0 -3.222639 0.976488 0.105374 7 1 0 0.140154 -0.417960 0.968089 8 8 0 -1.147162 0.732929 -0.183370 9 8 0 -1.147175 -1.568832 -0.183371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221146 0.000000 3 C 2.221146 1.330113 0.000000 4 H 1.093380 3.079091 3.079091 0.000000 5 H 3.228379 1.078405 2.207362 4.039638 0.000000 6 H 3.228379 2.207362 1.078405 4.039638 2.788855 7 H 1.103958 2.821754 2.821754 1.809987 3.741276 8 O 1.427959 2.234299 1.389421 2.071466 3.296905 9 O 1.427958 1.389421 2.234299 2.071466 2.109574 6 7 8 9 6 H 0.000000 7 H 3.741276 0.000000 8 O 2.109574 2.075473 0.000000 9 O 3.296905 2.075473 2.301762 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136931 0.000000 0.094004 2 6 0 -0.981393 -0.665056 0.031598 3 6 0 -0.981393 0.665056 0.031598 4 1 0 1.949631 0.000000 -0.637431 5 1 0 -1.774689 -1.394428 0.072276 6 1 0 -1.774690 1.394427 0.072276 7 1 0 1.533827 0.000000 1.124147 8 8 0 0.313816 1.150881 -0.098404 9 8 0 0.313816 -1.150881 -0.098404 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518984 8.5609736 4.5433939 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148487366610 0.000000035183 0.177641054476 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148487366610 0.000000035183 0.177641054476 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148487366610 0.000000035183 0.177641054476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148487366610 0.000000035183 0.177641054476 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854563613685 -1.256774531707 0.059711179831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854563613685 -1.256774531707 0.059711179831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854563613685 -1.256774531707 0.059711179831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854563613685 -1.256774531707 0.059711179831 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854563766907 1.256774355002 0.059711264266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854563766907 1.256774355002 0.059711264266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854563766907 1.256774355002 0.059711264266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854563766907 1.256774355002 0.059711264266 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.684269029289 0.000000173753 -1.204570343388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.684269029289 0.000000173753 -1.204570343388 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353676913379 -2.635086143719 0.136582082880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353676913379 -2.635086143719 0.136582082880 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353677168167 2.635085899674 0.136582219015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353677168167 2.635085899674 0.136582219015 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.898513102245 0.000000131304 2.124330858120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.898513102245 0.000000131304 2.124330858120 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.593025668792 2.174849690866 -0.185956637700 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.593025668792 2.174849690866 -0.185956637700 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.593025668792 2.174849690866 -0.185956637700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.593025668792 2.174849690866 -0.185956637700 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593025835446 -2.174849592351 -0.185956588308 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.593025835446 -2.174849592351 -0.185956588308 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.593025835446 -2.174849592351 -0.185956588308 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593025835446 -2.174849592351 -0.185956588308 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6656789803 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP Attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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. SCF Done: E(RB3LYP) = -267.110479141 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 9.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45456 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14232 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71576 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91128 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00010 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00003 0.00076 0.00059 -0.00191 0.00000 8 3PY 0.00119 -0.00004 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00031 0.00000 10 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70188 -0.70208 17 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00180 -0.00110 0.00055 -0.00469 0.01147 22 3PX -0.00163 -0.00037 0.00114 -0.00018 -0.00014 23 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70175 0.70221 32 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00171 -0.00123 0.00055 -0.00468 -0.01147 37 3PX 0.00160 -0.00049 0.00114 -0.00018 0.00014 38 3PY 0.00013 -0.00051 -0.00080 -0.00011 0.00280 39 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 46 4 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00001 0.00014 0.00235 0.00035 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 50 6 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00010 0.00066 0.00115 0.00121 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.67565 0.72733 -0.00007 0.00004 -0.00005 55 2S -0.01750 0.01896 0.00000 0.00043 0.00011 56 2PX 0.00021 -0.00021 -0.00010 0.00003 0.00003 57 2PY 0.00062 -0.00064 -0.00001 -0.00007 0.00003 58 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 59 3S -0.00903 0.00923 0.00124 -0.00178 0.00048 60 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 61 3PY 0.00023 -0.00033 0.00046 0.00099 0.00019 62 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 63 4XX 0.00558 -0.00599 -0.00023 -0.00019 -0.00051 64 4YY 0.00558 -0.00605 -0.00054 0.00014 -0.00013 65 4ZZ 0.00556 -0.00592 0.00010 0.00040 0.00020 66 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.72732 0.67566 -0.00007 0.00004 0.00005 70 2S 0.01884 0.01762 0.00000 0.00043 -0.00011 71 2PX -0.00023 -0.00019 -0.00010 0.00003 -0.00003 72 2PY 0.00066 0.00059 0.00001 0.00007 0.00003 73 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 74 3S 0.00968 0.00854 0.00124 -0.00178 -0.00048 75 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 76 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 77 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00601 -0.00556 -0.00023 -0.00019 0.00051 79 4YY -0.00601 -0.00562 -0.00054 0.00014 0.00013 80 4ZZ -0.00598 -0.00550 0.00010 0.00040 -0.00019 81 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 82 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15889 0.00000 -0.23777 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 0.21808 5 2PZ -0.01570 0.00000 0.01366 0.02189 0.00000 6 3S 0.02885 0.00000 -0.16662 0.25462 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03058 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00606 0.00000 -0.00130 0.01581 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01343 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 -0.00691 16 2 C 1S -0.05891 0.04449 -0.13165 -0.06783 -0.09895 17 2S 0.10884 -0.08521 0.26497 0.13718 0.20542 18 2PX 0.07564 -0.07491 -0.00343 -0.11508 -0.00284 19 2PY 0.00970 0.04792 0.08114 0.16431 -0.14875 20 2PZ -0.00608 0.00655 -0.00351 0.01960 -0.00552 21 3S 0.03816 0.01287 0.17512 0.10886 0.17890 22 3PX -0.00535 0.03691 -0.01209 -0.03221 -0.02018 23 3PY -0.00230 0.02735 0.00854 0.02790 -0.03955 24 3PZ 0.00109 -0.00276 0.00093 0.00669 0.00049 25 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 26 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 28 4XY -0.00253 0.00746 0.00279 0.01215 0.00199 29 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00225 30 4YZ 0.00059 -0.00085 0.00018 -0.00065 0.00082 31 3 C 1S -0.05891 -0.04449 -0.13165 -0.06783 0.09895 32 2S 0.10884 0.08521 0.26497 0.13718 -0.20542 33 2PX 0.07564 0.07491 -0.00343 -0.11508 0.00284 34 2PY -0.00970 0.04792 -0.08114 -0.16431 -0.14875 35 2PZ -0.00608 -0.00655 -0.00351 0.01960 0.00552 36 3S 0.03816 -0.01287 0.17512 0.10886 -0.17890 37 3PX -0.00535 -0.03691 -0.01209 -0.03221 0.02018 38 3PY 0.00230 0.02735 -0.00854 -0.02790 -0.03955 39 3PZ 0.00109 0.00276 0.00093 0.00669 -0.00049 40 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 43 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00199 44 4XZ -0.00172 -0.00202 -0.00112 0.00267 0.00225 45 4YZ -0.00059 -0.00085 -0.00018 0.00065 0.00082 46 4 H 1S 0.02422 0.00000 -0.07770 0.11916 0.00000 47 2S 0.00245 0.00000 -0.01670 0.03986 0.00000 48 5 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12900 49 2S -0.00529 0.01473 0.01202 0.01172 0.05317 50 6 H 1S 0.01197 0.01358 0.07131 0.04544 -0.12900 51 2S -0.00529 -0.01473 0.01202 0.01172 -0.05317 52 7 H 1S 0.02495 0.00000 -0.06697 0.11631 0.00000 53 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 54 8 O 1S -0.13023 -0.15216 0.02056 0.07081 -0.02781 55 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 56 2PX -0.02428 -0.03384 -0.15633 0.11048 0.25311 57 2PY -0.08771 -0.06199 0.03181 -0.08970 -0.05712 58 2PZ 0.01465 0.01594 -0.00377 0.01789 0.00518 59 3S 0.28212 0.35684 -0.05032 -0.21266 0.08218 60 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12091 61 3PY -0.05239 -0.03823 0.01263 -0.05057 -0.02369 62 3PZ 0.00754 0.00902 -0.00104 0.00868 0.00154 63 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00783 -0.00003 -0.00574 0.01011 0.00422 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY -0.00045 0.00172 0.01558 -0.00323 -0.01033 67 4XZ -0.00036 -0.00079 -0.00265 0.00075 0.00301 68 4YZ -0.00308 -0.00234 0.00087 -0.00284 -0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 70 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 71 2PX -0.02428 0.03384 -0.15633 0.11048 -0.25311 72 2PY 0.08771 -0.06199 -0.03181 0.08970 -0.05712 73 2PZ 0.01465 -0.01594 -0.00377 0.01789 -0.00518 74 3S 0.28212 -0.35684 -0.05032 -0.21266 -0.08218 75 3PX -0.00836 0.02416 -0.07409 0.04203 -0.12091 76 3PY 0.05239 -0.03823 -0.01263 0.05057 -0.02369 77 3PZ 0.00754 -0.00902 -0.00104 0.00868 -0.00154 78 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00783 0.00003 -0.00574 0.01011 -0.00422 80 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 81 4XY 0.00045 0.00172 -0.01558 0.00323 -0.01033 82 4XZ -0.00036 0.00079 -0.00265 0.00075 -0.00301 83 4YZ 0.00308 -0.00234 -0.00087 0.00284 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01370 -0.00993 0.00000 -0.02614 0.04127 2 2S -0.02985 0.01886 0.00000 0.05361 -0.10339 3 2PX -0.21843 -0.02069 0.00000 0.31806 0.16294 4 2PY 0.00000 0.00000 -0.21554 0.00000 0.00000 5 2PZ -0.00329 0.37797 0.00000 -0.00291 0.05757 6 3S -0.04730 0.03469 0.00000 0.06995 -0.11120 7 3PX -0.07519 -0.01870 0.00000 0.12327 0.06818 8 3PY 0.00000 0.00000 -0.09765 0.00000 0.00000 9 3PZ 0.00754 0.16044 0.00000 -0.00386 0.02498 10 4XX 0.01354 -0.00288 0.00000 0.01455 -0.01271 11 4YY 0.00145 -0.00410 0.00000 -0.03467 0.01137 12 4ZZ -0.01121 0.00719 0.00000 0.02048 0.00410 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ 0.00621 0.00361 0.00000 -0.00760 -0.00345 15 4YZ 0.00000 0.00000 0.00378 0.00000 0.00000 16 2 C 1S 0.01229 0.00418 -0.04030 -0.00778 -0.01417 17 2S -0.02483 -0.00820 0.08124 0.02138 0.03044 18 2PX 0.16327 0.04968 -0.24128 0.21584 -0.00849 19 2PY 0.22255 -0.05606 -0.07566 -0.01856 0.31490 20 2PZ -0.00264 0.09564 0.03003 -0.06321 0.02056 21 3S -0.05682 -0.00464 0.12746 0.02077 0.05035 22 3PX 0.04471 0.01749 -0.06862 0.07644 -0.01203 23 3PY 0.06616 -0.01502 -0.00346 -0.00897 0.07164 24 3PZ 0.00055 0.04520 0.01255 -0.02786 0.01042 25 4XX 0.00071 0.00464 -0.00664 0.00163 -0.02055 26 4YY -0.00331 -0.00115 0.00508 -0.00219 0.00869 27 4ZZ 0.00007 -0.00140 -0.00135 -0.00253 0.00128 28 4XY 0.00464 -0.00249 0.02947 -0.00815 -0.01075 29 4XZ 0.00072 0.00902 0.00320 -0.00413 0.00240 30 4YZ -0.00019 0.00244 -0.00326 -0.00037 0.00127 31 3 C 1S 0.01229 0.00418 0.04030 -0.00778 -0.01417 32 2S -0.02483 -0.00820 -0.08124 0.02138 0.03044 33 2PX 0.16327 0.04968 0.24128 0.21584 -0.00849 34 2PY -0.22255 0.05606 -0.07566 0.01856 -0.31490 35 2PZ -0.00264 0.09564 -0.03003 -0.06321 0.02056 36 3S -0.05682 -0.00464 -0.12746 0.02077 0.05035 37 3PX 0.04471 0.01749 0.06862 0.07644 -0.01203 38 3PY -0.06616 0.01502 -0.00346 0.00897 -0.07164 39 3PZ 0.00055 0.04520 -0.01255 -0.02786 0.01042 40 4XX 0.00071 0.00464 0.00664 0.00163 -0.02055 41 4YY -0.00331 -0.00115 -0.00508 -0.00219 0.00869 42 4ZZ 0.00007 -0.00140 0.00135 -0.00253 0.00128 43 4XY -0.00464 0.00249 0.02947 0.00815 0.01075 44 4XZ 0.00072 0.00902 -0.00320 -0.00413 0.00240 45 4YZ 0.00019 -0.00244 -0.00326 0.00037 -0.00127 46 4 H 1S -0.08943 -0.12553 0.00000 0.17815 -0.00051 47 2S -0.05167 -0.07362 0.00000 0.12821 0.02082 48 5 H 1S -0.14359 -0.00181 0.19414 -0.08194 -0.13052 49 2S -0.08829 -0.00015 0.15459 -0.06777 -0.13736 50 6 H 1S -0.14359 -0.00181 -0.19414 -0.08194 -0.13052 51 2S -0.08829 -0.00015 -0.15459 -0.06777 -0.13736 52 7 H 1S -0.05160 0.18259 0.00000 0.09985 0.01935 53 2S -0.03903 0.11021 0.00000 0.06994 0.03693 54 8 O 1S 0.03122 0.00691 -0.01716 0.02551 -0.04737 55 2S -0.07138 -0.01200 0.03803 -0.05654 0.09381 56 2PX -0.00970 -0.06530 -0.25785 -0.27512 0.11620 57 2PY -0.20381 0.02952 0.03231 0.03332 0.26756 58 2PZ 0.01505 0.22659 -0.03572 -0.05331 0.00215 59 3S -0.10317 -0.03694 0.08372 -0.11258 0.22088 60 3PX -0.01279 -0.03147 -0.13218 -0.14910 0.07867 61 3PY -0.11916 0.02147 0.00919 0.01328 0.16500 62 3PZ 0.00686 0.13116 -0.01972 -0.03439 0.00423 63 4XX -0.01153 0.00067 -0.00278 0.01065 -0.00119 64 4YY 0.01789 -0.00288 -0.00194 -0.00278 -0.01973 65 4ZZ -0.00382 0.00648 -0.00214 0.00012 -0.00085 66 4XY 0.01118 0.00180 0.01113 0.01098 -0.00026 67 4XZ -0.00060 -0.00139 -0.00129 -0.00074 0.00107 68 4YZ -0.00291 -0.01603 0.00145 0.00363 0.00070 69 9 O 1S 0.03122 0.00691 0.01716 0.02551 -0.04737 70 2S -0.07138 -0.01200 -0.03803 -0.05654 0.09382 71 2PX -0.00970 -0.06530 0.25785 -0.27512 0.11620 72 2PY 0.20381 -0.02952 0.03231 -0.03332 -0.26756 73 2PZ 0.01505 0.22659 0.03572 -0.05331 0.00215 74 3S -0.10317 -0.03694 -0.08372 -0.11259 0.22088 75 3PX -0.01279 -0.03147 0.13218 -0.14909 0.07867 76 3PY 0.11916 -0.02147 0.00919 -0.01328 -0.16500 77 3PZ 0.00686 0.13116 0.01972 -0.03439 0.00423 78 4XX -0.01153 0.00067 0.00278 0.01065 -0.00119 79 4YY 0.01789 -0.00288 0.00194 -0.00278 -0.01973 80 4ZZ -0.00382 0.00648 0.00214 0.00012 -0.00085 81 4XY -0.01118 -0.00180 0.01113 -0.01098 0.00026 82 4XZ -0.00060 -0.00139 0.00129 -0.00074 0.00107 83 4YZ 0.00291 0.01603 0.00145 -0.00363 -0.00070 16 17 18 19 20 O O O O V Eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 0.03793 1 1 C 1S 0.00000 -0.00505 0.00000 -0.00288 0.00000 2 2S 0.00000 0.01103 0.00000 0.01227 0.00000 3 2PX 0.00000 -0.05662 0.00000 0.00394 0.00000 4 2PY -0.16430 0.00000 -0.09663 0.00000 0.09824 5 2PZ 0.00000 0.27988 0.00000 -0.08313 0.00000 6 3S 0.00000 0.02023 0.00000 -0.00028 0.00000 7 3PX 0.00000 -0.01013 0.00000 0.02628 0.00000 8 3PY -0.01635 0.00000 0.01176 0.00000 0.16675 9 3PZ 0.00000 0.07006 0.00000 0.04416 0.00000 10 4XX 0.00000 -0.01147 0.00000 0.00327 0.00000 11 4YY 0.00000 -0.00234 0.00000 0.00888 0.00000 12 4ZZ 0.00000 0.01182 0.00000 -0.01446 0.00000 13 4XY 0.02363 0.00000 0.01146 0.00000 0.00324 14 4XZ 0.00000 0.02863 0.00000 -0.02157 0.00000 15 4YZ -0.01167 0.00000 0.02437 0.00000 0.01689 16 2 C 1S -0.02631 0.00454 -0.01818 -0.00157 -0.00201 17 2S 0.05967 -0.01218 0.04306 0.01033 0.00080 18 2PX 0.10211 -0.05364 0.01851 -0.01734 0.02010 19 2PY -0.00211 0.01190 0.00191 0.01261 0.00980 20 2PZ 0.05884 -0.26653 -0.10458 -0.31060 0.44023 21 3S 0.09637 -0.01572 0.06843 -0.00148 0.04147 22 3PX -0.00199 -0.02358 -0.03594 -0.02434 0.02692 23 3PY 0.04932 0.00826 0.03604 -0.00127 0.02531 24 3PZ 0.04992 -0.15785 -0.07652 -0.22848 0.61422 25 4XX 0.01168 -0.00190 0.00590 0.00248 0.00033 26 4YY -0.01043 -0.00031 -0.00764 0.00157 -0.00255 27 4ZZ -0.00418 0.00205 0.00081 -0.00268 0.00128 28 4XY 0.00025 0.00051 0.00693 -0.00265 0.00012 29 4XZ 0.00689 -0.00836 -0.01236 0.01464 -0.00729 30 4YZ -0.00543 -0.00815 0.00787 -0.01986 -0.02408 31 3 C 1S 0.02631 0.00454 0.01818 -0.00157 0.00201 32 2S -0.05967 -0.01218 -0.04306 0.01033 -0.00080 33 2PX -0.10211 -0.05364 -0.01851 -0.01734 -0.02010 34 2PY -0.00211 -0.01190 0.00191 -0.01261 0.00980 35 2PZ -0.05884 -0.26653 0.10458 -0.31060 -0.44023 36 3S -0.09637 -0.01572 -0.06843 -0.00148 -0.04147 37 3PX 0.00199 -0.02358 0.03594 -0.02434 -0.02692 38 3PY 0.04932 -0.00826 0.03604 0.00127 0.02531 39 3PZ -0.04992 -0.15785 0.07653 -0.22848 -0.61422 40 4XX -0.01168 -0.00190 -0.00590 0.00248 -0.00033 41 4YY 0.01043 -0.00031 0.00764 0.00157 0.00255 42 4ZZ 0.00418 0.00205 -0.00081 -0.00268 -0.00128 43 4XY 0.00025 -0.00051 0.00693 0.00265 0.00012 44 4XZ -0.00689 -0.00836 0.01236 0.01464 0.00729 45 4YZ -0.00543 0.00815 0.00787 0.01986 -0.02408 46 4 H 1S 0.00000 -0.16808 0.00000 0.08309 0.00000 47 2S 0.00000 -0.18186 0.00000 0.12325 0.00000 48 5 H 1S -0.01540 0.00846 0.01608 -0.00408 0.00260 49 2S -0.02700 0.01097 0.00273 -0.01325 0.00724 50 6 H 1S 0.01540 0.00846 -0.01608 -0.00408 -0.00260 51 2S 0.02700 0.01097 -0.00273 -0.01325 -0.00724 52 7 H 1S 0.00000 0.18233 0.00000 -0.11643 0.00000 53 2S 0.00000 0.18662 0.00000 -0.21523 0.00000 54 8 O 1S -0.03812 -0.00434 -0.01597 0.00097 0.01297 55 2S 0.07863 0.00599 0.03258 -0.00312 -0.01649 56 2PX 0.07711 0.01728 0.02298 0.01771 -0.02360 57 2PY 0.33221 -0.00774 0.28591 0.01387 0.03541 58 2PZ -0.26669 -0.21127 0.34763 0.34484 0.17479 59 3S 0.14263 0.02690 0.04550 0.01224 -0.14215 60 3PX 0.05768 0.00709 0.01731 0.01978 -0.03606 61 3PY 0.21749 -0.00854 0.19596 0.00310 0.05453 62 3PZ -0.18426 -0.14057 0.24367 0.28456 0.19502 63 4XX 0.00063 -0.00243 -0.00103 0.00136 0.01003 64 4YY -0.01569 0.00060 -0.01466 -0.00107 0.00209 65 4ZZ -0.00165 -0.00269 0.00719 0.00014 0.00412 66 4XY -0.00807 0.00027 -0.00435 -0.00080 -0.00042 67 4XZ 0.00510 0.01467 -0.00606 0.00158 0.01668 68 4YZ 0.01351 0.00730 -0.01138 -0.00840 -0.00451 69 9 O 1S 0.03812 -0.00434 0.01597 0.00097 -0.01297 70 2S -0.07863 0.00599 -0.03258 -0.00312 0.01649 71 2PX -0.07711 0.01728 -0.02298 0.01771 0.02360 72 2PY 0.33221 0.00774 0.28591 -0.01387 0.03541 73 2PZ 0.26669 -0.21127 -0.34763 0.34484 -0.17479 74 3S -0.14263 0.02690 -0.04550 0.01224 0.14215 75 3PX -0.05768 0.00709 -0.01731 0.01978 0.03606 76 3PY 0.21749 0.00854 0.19596 -0.00310 0.05453 77 3PZ 0.18426 -0.14057 -0.24367 0.28456 -0.19502 78 4XX -0.00063 -0.00243 0.00103 0.00136 -0.01003 79 4YY 0.01569 0.00061 0.01466 -0.00107 -0.00209 80 4ZZ 0.00165 -0.00269 -0.00719 0.00014 -0.00412 81 4XY -0.00807 -0.00027 -0.00435 0.00080 -0.00042 82 4XZ -0.00510 0.01467 0.00606 0.00158 -0.01668 83 4YZ 0.01351 -0.00730 -0.01138 0.00840 -0.00451 21 22 23 24 25 V V V V V Eigenvalues -- 0.11563 0.11925 0.13058 0.14112 0.16652 1 1 C 1S 0.00000 -0.10621 -0.04037 -0.03932 0.00000 2 2S 0.00000 0.17976 0.04905 0.05559 0.00000 3 2PX 0.00000 0.24242 0.19574 -0.10957 0.00000 4 2PY 0.35968 0.00000 0.00000 0.00000 -0.27104 5 2PZ 0.00000 0.04375 0.05584 -0.13718 0.00000 6 3S 0.00000 1.60453 0.79100 0.39043 0.00000 7 3PX 0.00000 0.67198 0.57839 -0.37561 0.00000 8 3PY 0.93026 0.00000 0.00000 0.00000 -0.69584 9 3PZ 0.00000 0.13430 0.11517 -0.33887 -0.00001 10 4XX 0.00000 -0.00719 -0.00094 -0.01939 0.00000 11 4YY 0.00000 -0.00705 0.00769 0.00574 0.00000 12 4ZZ 0.00000 -0.01419 -0.01197 0.00741 0.00000 13 4XY 0.03208 0.00000 0.00000 0.00000 -0.01393 14 4XZ 0.00000 0.00430 0.00127 -0.00325 0.00000 15 4YZ 0.00034 0.00000 0.00000 0.00000 -0.00258 16 2 C 1S 0.06535 -0.01679 0.00443 -0.07056 0.07572 17 2S -0.14798 0.06268 0.01858 0.09600 -0.14802 18 2PX -0.06188 -0.12142 0.28264 0.07468 0.19524 19 2PY 0.12522 -0.06680 0.09558 -0.16717 0.03265 20 2PZ -0.04532 0.03346 -0.00600 -0.02122 0.02626 21 3S -0.38955 0.24905 -0.38032 1.18861 -0.94048 22 3PX 0.21438 -0.34368 0.60565 0.25740 0.97625 23 3PY 0.56111 -0.11874 0.18977 -0.59556 0.25665 24 3PZ -0.08996 0.03935 -0.03577 -0.04355 0.00930 25 4XX 0.01752 0.00163 -0.01367 -0.02344 0.00678 26 4YY 0.00018 0.00029 0.01238 0.00862 0.01784 27 4ZZ -0.00517 -0.00117 0.00391 0.00932 -0.00126 28 4XY 0.00288 -0.01409 0.03018 0.01225 -0.01555 29 4XZ 0.00069 -0.00405 0.00064 0.00478 -0.00409 30 4YZ 0.00174 0.00291 -0.00116 -0.00245 -0.00052 31 3 C 1S -0.06535 -0.01680 0.00443 -0.07056 -0.07572 32 2S 0.14798 0.06268 0.01858 0.09600 0.14802 33 2PX 0.06188 -0.12142 0.28264 0.07468 -0.19524 34 2PY 0.12522 0.06680 -0.09558 0.16718 0.03265 35 2PZ 0.04532 0.03346 -0.00600 -0.02122 -0.02626 36 3S 0.38955 0.24905 -0.38032 1.18861 0.94048 37 3PX -0.21438 -0.34368 0.60565 0.25740 -0.97625 38 3PY 0.56111 0.11874 -0.18977 0.59557 0.25665 39 3PZ 0.08996 0.03935 -0.03577 -0.04355 -0.00930 40 4XX -0.01752 0.00163 -0.01367 -0.02344 -0.00678 41 4YY -0.00018 0.00029 0.01238 0.00862 -0.01784 42 4ZZ 0.00517 -0.00117 0.00391 0.00932 0.00126 43 4XY 0.00288 0.01409 -0.03018 -0.01225 -0.01555 44 4XZ -0.00069 -0.00405 0.00064 0.00478 0.00409 45 4YZ 0.00174 -0.00291 0.00116 0.00245 -0.00052 46 4 H 1S 0.00000 -0.05057 -0.05463 -0.04545 0.00000 47 2S 0.00000 -1.24447 -0.76898 -0.30151 -0.00001 48 5 H 1S 0.08690 -0.04340 0.06921 -0.01852 0.01398 49 2S 0.92251 -0.63570 1.00418 -0.82450 1.42175 50 6 H 1S -0.08690 -0.04340 0.06921 -0.01852 -0.01398 51 2S -0.92251 -0.63570 1.00417 -0.82450 -1.42175 52 7 H 1S 0.00000 -0.04036 -0.04955 -0.00583 0.00000 53 2S 0.00000 -1.14481 -0.75185 0.32795 0.00001 54 8 O 1S 0.07070 -0.01418 0.02452 0.07258 -0.04062 55 2S -0.12167 0.03950 -0.04716 -0.08976 0.01722 56 2PX -0.04654 -0.08153 0.14955 0.17260 0.15653 57 2PY 0.11623 -0.03161 0.05057 0.11502 -0.02598 58 2PZ -0.07617 -0.01456 -0.02464 -0.00143 0.04432 59 3S -0.74298 0.16842 -0.26571 -0.97022 0.72859 60 3PX -0.12326 -0.18510 0.19056 0.35701 0.15447 61 3PY 0.19267 -0.10655 0.08797 0.25681 -0.20317 62 3PZ -0.11331 -0.01716 -0.02969 -0.01043 0.08383 63 4XX 0.03852 0.01511 0.01103 0.02756 -0.02322 64 4YY 0.00497 0.00360 0.00589 0.01890 -0.02129 65 4ZZ 0.01798 -0.00710 0.00003 0.03819 -0.02346 66 4XY 0.00352 -0.00424 0.00451 -0.01192 0.00572 67 4XZ -0.00048 0.00152 0.00182 0.00006 -0.00097 68 4YZ 0.00337 -0.00099 -0.00070 0.00465 -0.00283 69 9 O 1S -0.07070 -0.01418 0.02452 0.07258 0.04062 70 2S 0.12167 0.03950 -0.04716 -0.08976 -0.01722 71 2PX 0.04654 -0.08153 0.14955 0.17260 -0.15653 72 2PY 0.11623 0.03161 -0.05057 -0.11502 -0.02598 73 2PZ 0.07617 -0.01456 -0.02464 -0.00143 -0.04432 74 3S 0.74298 0.16843 -0.26571 -0.97022 -0.72859 75 3PX 0.12326 -0.18510 0.19056 0.35701 -0.15447 76 3PY 0.19267 0.10655 -0.08797 -0.25681 -0.20317 77 3PZ 0.11331 -0.01716 -0.02969 -0.01043 -0.08383 78 4XX -0.03852 0.01511 0.01103 0.02756 0.02322 79 4YY -0.00497 0.00360 0.00589 0.01890 0.02129 80 4ZZ -0.01798 -0.00710 0.00003 0.03819 0.02346 81 4XY 0.00352 0.00424 -0.00451 0.01192 0.00572 82 4XZ 0.00048 0.00152 0.00182 0.00006 0.00097 83 4YZ 0.00337 0.00099 0.00070 -0.00465 -0.00283 26 27 28 29 30 V V V V V Eigenvalues -- 0.16678 0.19475 0.32415 0.39149 0.48285 1 1 C 1S 0.04136 -0.13075 0.00000 0.00000 -0.00097 2 2S -0.05506 0.22111 0.00000 0.00000 0.32417 3 2PX 0.19445 -0.25453 0.00000 0.00000 -0.47783 4 2PY 0.00000 0.00000 -0.07357 0.43087 0.00000 5 2PZ -0.44936 -0.17610 0.00000 0.00000 -0.11199 6 3S -0.49975 1.66580 0.00000 0.00000 -0.92651 7 3PX 0.63453 -0.93059 0.00000 0.00000 1.27742 8 3PY 0.00000 0.00000 -0.92983 -0.43036 0.00000 9 3PZ -1.16532 -0.47937 0.00000 0.00000 0.26215 10 4XX 0.00035 -0.00471 0.00000 0.00000 0.03386 11 4YY 0.00753 -0.03235 0.00000 0.00000 -0.04316 12 4ZZ -0.00200 0.03335 0.00000 0.00000 -0.00498 13 4XY 0.00000 0.00000 -0.01158 0.02532 0.00000 14 4XZ 0.01376 -0.01236 0.00000 0.00000 0.00935 15 4YZ 0.00000 0.00000 -0.00964 0.00712 0.00000 16 2 C 1S 0.00335 0.03900 -0.00421 -0.11513 0.01420 17 2S -0.00228 -0.09544 -0.01419 0.09254 0.25015 18 2PX 0.00961 -0.05138 -0.19584 0.25874 -0.30564 19 2PY 0.01921 0.13817 0.16777 0.15291 0.34110 20 2PZ -0.00828 -0.00634 0.02881 -0.03923 0.00429 21 3S -0.17744 -0.46361 1.24110 3.34640 -0.08850 22 3PX 0.01544 -0.09401 -1.03922 1.40944 0.45652 23 3PY 0.13493 0.15677 1.81260 2.40380 -0.45853 24 3PZ 0.02473 -0.00389 0.13887 -0.12455 0.01648 25 4XX 0.00128 -0.00071 0.01575 0.00264 0.02814 26 4YY -0.00226 0.00199 -0.01439 -0.03293 0.07845 27 4ZZ -0.00467 -0.00117 -0.01059 0.01511 -0.03008 28 4XY -0.00242 -0.01785 0.00566 -0.00295 -0.00653 29 4XZ -0.00357 0.00243 -0.00473 0.00507 -0.01177 30 4YZ -0.00785 0.00174 -0.00079 0.00022 0.00312 31 3 C 1S 0.00335 0.03900 0.00421 0.11513 0.01420 32 2S -0.00228 -0.09544 0.01419 -0.09254 0.25015 33 2PX 0.00961 -0.05138 0.19584 -0.25874 -0.30564 34 2PY -0.01921 -0.13817 0.16777 0.15291 -0.34110 35 2PZ -0.00828 -0.00634 -0.02881 0.03923 0.00429 36 3S -0.17745 -0.46361 -1.24110 -3.34640 -0.08850 37 3PX 0.01545 -0.09401 1.03922 -1.40944 0.45652 38 3PY -0.13493 -0.15677 1.81260 2.40380 0.45853 39 3PZ 0.02473 -0.00389 -0.13887 0.12455 0.01648 40 4XX 0.00128 -0.00071 -0.01575 -0.00264 0.02814 41 4YY -0.00226 0.00199 0.01439 0.03293 0.07845 42 4ZZ -0.00467 -0.00117 0.01059 -0.01511 -0.03008 43 4XY 0.00242 0.01785 0.00566 -0.00295 0.00653 44 4XZ -0.00357 0.00243 0.00473 -0.00507 -0.01177 45 4YZ 0.00785 -0.00174 -0.00079 0.00022 -0.00312 46 4 H 1S -0.06184 0.04904 0.00000 0.00000 -0.05553 47 2S -1.42844 -0.50690 0.00000 0.00000 -0.13398 48 5 H 1S 0.00596 -0.04761 0.06639 -0.12520 0.17602 49 2S 0.18120 0.34519 0.11972 1.25363 -0.00238 50 6 H 1S 0.00596 -0.04761 -0.06639 0.12520 0.17602 51 2S 0.18122 0.34519 -0.11972 -1.25363 -0.00238 52 7 H 1S 0.05501 0.05060 0.00000 0.00000 -0.07115 53 2S 1.52195 0.09725 0.00000 0.00000 -0.08476 54 8 O 1S -0.02243 0.04054 0.02881 -0.03847 -0.01635 55 2S 0.02425 -0.04310 -0.05433 0.02052 -0.01709 56 2PX 0.00325 -0.22330 0.27434 -0.20760 -0.11895 57 2PY -0.07493 0.24318 -0.07964 -0.00212 0.04349 58 2PZ 0.09574 0.01806 0.01156 -0.00888 -0.02824 59 3S 0.33634 -0.61800 -0.41263 0.96206 0.42799 60 3PX -0.01726 -0.39995 0.70922 -0.35132 0.06561 61 3PY -0.16085 0.51044 -0.16375 -0.36264 -0.35259 62 3PZ 0.21014 0.01820 0.00689 0.04903 0.00755 63 4XX -0.00443 0.00337 -0.00261 -0.01163 -0.05197 64 4YY -0.00773 0.01712 0.01598 0.00419 0.05941 65 4ZZ -0.01368 0.02670 0.00520 -0.03531 -0.04808 66 4XY 0.00235 -0.01047 -0.02302 -0.04140 -0.04190 67 4XZ -0.00402 -0.00341 -0.00008 0.00642 0.01005 68 4YZ 0.01077 0.00274 -0.00048 -0.00680 -0.00608 69 9 O 1S -0.02243 0.04054 -0.02881 0.03847 -0.01635 70 2S 0.02425 -0.04310 0.05433 -0.02052 -0.01709 71 2PX 0.00325 -0.22330 -0.27434 0.20760 -0.11895 72 2PY 0.07493 -0.24318 -0.07964 -0.00212 -0.04349 73 2PZ 0.09574 0.01806 -0.01156 0.00888 -0.02824 74 3S 0.33635 -0.61800 0.41263 -0.96206 0.42799 75 3PX -0.01726 -0.39995 -0.70922 0.35132 0.06561 76 3PY 0.16085 -0.51044 -0.16375 -0.36264 0.35259 77 3PZ 0.21015 0.01820 -0.00689 -0.04903 0.00755 78 4XX -0.00443 0.00337 0.00261 0.01163 -0.05197 79 4YY -0.00773 0.01712 -0.01598 -0.00419 0.05941 80 4ZZ -0.01368 0.02670 -0.00520 0.03531 -0.04808 81 4XY -0.00235 0.01047 -0.02302 -0.04140 0.04190 82 4XZ -0.00402 -0.00341 0.00008 -0.00642 0.01005 83 4YZ -0.01077 -0.00274 -0.00048 -0.00680 0.00608 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53324 0.54518 0.58043 0.60432 1 1 C 1S -0.01488 -0.02615 0.00000 0.01095 0.00000 2 2S 0.22167 0.25616 0.00000 -0.00143 0.00000 3 2PX -0.31722 -0.59907 0.00000 -0.07771 0.00000 4 2PY 0.00000 0.00000 -0.85090 0.00000 0.10044 5 2PZ -0.27416 -0.05594 0.00000 -0.10033 0.00000 6 3S -0.39449 -0.45087 0.00000 -0.04790 0.00000 7 3PX 0.73079 1.26009 0.00000 0.67146 0.00000 8 3PY 0.00000 0.00000 1.46740 0.00000 -0.20993 9 3PZ 0.66281 0.01414 0.00000 0.40394 0.00000 10 4XX 0.01562 -0.00241 0.00000 0.04567 0.00000 11 4YY -0.01952 -0.04066 0.00000 0.02145 0.00000 12 4ZZ -0.01613 -0.00788 0.00000 -0.05208 0.00000 13 4XY 0.00000 0.00000 -0.07761 0.00000 -0.03491 14 4XZ -0.03627 0.02868 0.00000 -0.00018 0.00000 15 4YZ 0.00000 0.00000 -0.01465 0.00000 0.01800 16 2 C 1S -0.02064 -0.03064 -0.06288 -0.01917 0.04426 17 2S -0.06106 0.02919 0.11619 -0.65852 0.27227 18 2PX 0.11533 0.23925 0.15076 -0.21685 0.50557 19 2PY -0.15396 -0.22681 0.09121 0.05485 -0.48541 20 2PZ -0.54507 0.37188 0.09349 0.11133 -0.05942 21 3S -0.02524 -0.23340 1.51097 1.15471 -1.36251 22 3PX -0.07775 -0.17748 0.36477 0.53290 -1.37049 23 3PY 0.29191 0.47896 1.17603 -0.21485 0.03792 24 3PZ 0.52343 -0.32921 -0.17771 -0.13701 0.15330 25 4XX -0.03450 -0.03561 -0.02618 -0.04377 -0.04728 26 4YY -0.01517 -0.00402 -0.01413 -0.07642 0.11088 27 4ZZ 0.01133 0.00831 0.02377 0.01100 -0.01626 28 4XY 0.01216 0.02405 -0.02201 -0.09970 0.01202 29 4XZ -0.00894 0.01140 0.00407 0.00633 0.00487 30 4YZ -0.02813 0.02397 0.00065 0.01795 -0.00128 31 3 C 1S -0.02064 -0.03064 0.06288 -0.01917 -0.04426 32 2S -0.06106 0.02919 -0.11619 -0.65852 -0.27227 33 2PX 0.11533 0.23925 -0.15076 -0.21685 -0.50558 34 2PY 0.15396 0.22681 0.09121 -0.05485 -0.48541 35 2PZ -0.54507 0.37188 -0.09349 0.11133 0.05942 36 3S -0.02524 -0.23340 -1.51097 1.15471 1.36251 37 3PX -0.07775 -0.17748 -0.36477 0.53290 1.37049 38 3PY -0.29191 -0.47896 1.17603 0.21485 0.03793 39 3PZ 0.52343 -0.32921 0.17771 -0.13701 -0.15330 40 4XX -0.03450 -0.03561 0.02618 -0.04377 0.04728 41 4YY -0.01517 -0.00402 0.01413 -0.07642 -0.11088 42 4ZZ 0.01133 0.00831 -0.02377 0.01100 0.01626 43 4XY -0.01216 -0.02405 -0.02201 0.09970 0.01202 44 4XZ -0.00894 0.01140 -0.00407 0.00633 -0.00487 45 4YZ 0.02813 -0.02397 0.00065 -0.01795 -0.00128 46 4 H 1S 0.04892 -0.21253 0.00000 -0.06321 0.00000 47 2S -0.01972 -0.20783 0.00000 -0.14355 0.00000 48 5 H 1S -0.09414 -0.09949 -0.14673 -0.39194 0.23110 49 2S 0.11897 0.20884 0.59490 0.22583 -0.35117 50 6 H 1S -0.09414 -0.09949 0.14673 -0.39194 -0.23110 51 2S 0.11897 0.20884 -0.59490 0.22582 0.35117 52 7 H 1S -0.23095 -0.02376 0.00000 -0.28562 0.00000 53 2S -0.21894 -0.08231 0.00000 -0.18760 0.00000 54 8 O 1S 0.00199 0.00462 -0.01107 0.01137 0.00719 55 2S -0.12876 -0.22883 0.12040 -0.01237 -0.00923 56 2PX 0.03280 0.02950 -0.02646 -0.07708 -0.14164 57 2PY 0.13249 0.22625 -0.27669 -0.22066 -0.12928 58 2PZ -0.12672 0.01858 0.02022 -0.01360 0.01046 59 3S 0.55135 0.84984 -0.44023 -0.36676 -0.67846 60 3PX -0.02491 -0.08488 -0.29619 0.26728 0.30258 61 3PY -0.16234 -0.22576 0.01631 0.12021 0.15572 62 3PZ -0.11675 0.09330 -0.05571 -0.05481 -0.02196 63 4XX 0.00247 -0.01891 -0.03047 -0.05198 -0.10969 64 4YY 0.00176 -0.00519 0.00728 -0.00681 0.01507 65 4ZZ -0.06655 -0.10187 0.04602 0.03607 0.03967 66 4XY -0.00630 -0.00983 0.06231 -0.04370 -0.04109 67 4XZ 0.01845 -0.01508 -0.00841 0.01496 0.01824 68 4YZ -0.00185 -0.01262 0.02281 0.00161 -0.00042 69 9 O 1S 0.00199 0.00462 0.01107 0.01137 -0.00719 70 2S -0.12876 -0.22883 -0.12040 -0.01237 0.00923 71 2PX 0.03280 0.02950 0.02646 -0.07708 0.14164 72 2PY -0.13249 -0.22625 -0.27669 0.22066 -0.12928 73 2PZ -0.12672 0.01858 -0.02022 -0.01360 -0.01046 74 3S 0.55135 0.84984 0.44023 -0.36676 0.67846 75 3PX -0.02491 -0.08488 0.29619 0.26728 -0.30258 76 3PY 0.16234 0.22576 0.01631 -0.12021 0.15572 77 3PZ -0.11675 0.09330 0.05571 -0.05481 0.02196 78 4XX 0.00247 -0.01891 0.03047 -0.05199 0.10969 79 4YY 0.00176 -0.00519 -0.00728 -0.00681 -0.01507 80 4ZZ -0.06655 -0.10187 -0.04602 0.03607 -0.03967 81 4XY 0.00630 0.00983 0.06231 0.04370 -0.04109 82 4XZ 0.01845 -0.01508 0.00841 0.01496 -0.01824 83 4YZ 0.00185 0.01262 0.02281 -0.00161 -0.00042 36 37 38 39 40 V V V V V Eigenvalues -- 0.62295 0.66866 0.72946 0.80966 0.82784 1 1 C 1S 0.00000 0.01118 0.01751 -0.06135 0.00000 2 2S 0.00000 -0.02839 0.34266 -0.08886 0.00000 3 2PX 0.00000 0.16153 0.05749 0.30775 0.00000 4 2PY -0.11742 0.00000 0.00000 0.00000 -0.03721 5 2PZ 0.00000 -0.56659 -0.37700 -0.59667 0.00000 6 3S 0.00000 -0.02928 -0.68085 0.39578 0.00000 7 3PX 0.00000 -0.50557 -0.93953 -0.66352 0.00000 8 3PY 0.20659 0.00000 0.00000 0.00000 0.12227 9 3PZ 0.00000 1.61554 0.82856 1.29763 0.00000 10 4XX 0.00000 0.05996 -0.06715 -0.07998 0.00000 11 4YY 0.00000 -0.03241 0.09157 0.02642 0.00000 12 4ZZ 0.00000 -0.02140 0.05838 -0.02264 0.00000 13 4XY -0.00958 0.00000 0.00000 0.00000 0.02557 14 4XZ 0.00000 -0.09847 0.01803 0.10283 0.00000 15 4YZ -0.00104 0.00000 0.00000 0.00000 -0.01013 16 2 C 1S -0.00900 0.01015 0.00148 0.02341 -0.00635 17 2S 0.01102 -0.05467 0.27317 0.07554 0.02450 18 2PX -0.04155 -0.03522 0.32277 0.09916 -0.53858 19 2PY 0.04509 -0.05305 0.25762 0.03149 -0.66492 20 2PZ -0.74416 0.24658 0.04111 -0.00731 0.01398 21 3S 0.07567 -0.08053 0.22124 -0.07383 2.15295 22 3PX 0.05959 0.04254 -0.84481 -0.18009 2.65858 23 3PY 0.02225 0.16819 -0.91088 -0.03438 3.01419 24 3PZ 1.24880 -0.34705 -0.06380 -0.04320 -0.13865 25 4XX -0.01184 0.02481 -0.05864 0.07994 -0.01617 26 4YY -0.01145 -0.01503 0.05984 0.00316 0.14549 27 4ZZ 0.01002 -0.00412 -0.00009 -0.03178 -0.01307 28 4XY -0.00156 0.05397 -0.04045 -0.00277 -0.02276 29 4XZ -0.02086 0.04105 0.02552 0.01952 -0.00101 30 4YZ 0.01600 0.04733 0.01797 0.01479 0.00241 31 3 C 1S 0.00900 0.01015 0.00148 0.02341 0.00635 32 2S -0.01102 -0.05467 0.27317 0.07554 -0.02450 33 2PX 0.04155 -0.03522 0.32277 0.09916 0.53858 34 2PY 0.04509 0.05305 -0.25762 -0.03149 -0.66492 35 2PZ 0.74416 0.24658 0.04111 -0.00731 -0.01398 36 3S -0.07567 -0.08053 0.22124 -0.07383 -2.15295 37 3PX -0.05959 0.04254 -0.84481 -0.18009 -2.65858 38 3PY 0.02225 -0.16819 0.91087 0.03438 3.01419 39 3PZ -1.24880 -0.34706 -0.06380 -0.04320 0.13865 40 4XX 0.01184 0.02481 -0.05864 0.07994 0.01617 41 4YY 0.01145 -0.01503 0.05984 0.00316 -0.14549 42 4ZZ -0.01002 -0.00412 -0.00009 -0.03178 0.01307 43 4XY -0.00156 -0.05397 0.04045 0.00277 -0.02276 44 4XZ 0.02086 0.04105 0.02552 0.01952 0.00101 45 4YZ 0.01600 -0.04733 -0.01797 -0.01479 0.00241 46 4 H 1S 0.00000 0.47328 0.07966 -0.83179 0.00000 47 2S 0.00000 0.47183 1.06208 1.41341 0.00000 48 5 H 1S -0.04119 0.21565 -0.31628 0.16959 -0.22083 49 2S 0.03426 -0.08271 -0.53753 -0.21504 2.23573 50 6 H 1S 0.04119 0.21565 -0.31628 0.16959 0.22083 51 2S -0.03426 -0.08271 -0.53752 -0.21504 -2.23573 52 7 H 1S 0.00000 -0.24677 0.33562 -0.04730 0.00000 53 2S 0.00000 -0.50316 -0.29572 -0.87177 0.00000 54 8 O 1S -0.00042 -0.00515 -0.00050 0.00623 -0.00632 55 2S 0.01621 0.10128 0.09088 -0.21545 -0.08099 56 2PX -0.00941 0.03359 0.17481 -0.27849 0.03152 57 2PY -0.04056 0.07275 -0.12727 -0.09470 0.03183 58 2PZ 0.07223 -0.21110 -0.09003 0.01719 0.00598 59 3S -0.10398 -0.14756 0.04034 0.21545 0.82430 60 3PX -0.00240 0.01784 -0.13195 0.26418 -0.19745 61 3PY 0.02712 -0.00357 -0.11243 0.19183 -0.29123 62 3PZ 0.10507 -0.04309 -0.01473 -0.16350 0.02586 63 4XX -0.01003 0.00790 0.09923 -0.04573 -0.01813 64 4YY -0.00123 0.04270 0.00224 -0.09107 0.02485 65 4ZZ 0.01237 0.03650 -0.01132 -0.06895 -0.05128 66 4XY 0.00394 0.01506 -0.03754 0.00394 0.06509 67 4XZ -0.03175 0.00069 -0.02100 -0.02352 -0.00444 68 4YZ -0.02949 -0.02707 -0.00167 0.02833 -0.00618 69 9 O 1S 0.00042 -0.00515 -0.00050 0.00623 0.00632 70 2S -0.01621 0.10128 0.09088 -0.21545 0.08099 71 2PX 0.00941 0.03359 0.17481 -0.27849 -0.03152 72 2PY -0.04056 -0.07275 0.12727 0.09470 0.03183 73 2PZ -0.07223 -0.21110 -0.09003 0.01719 -0.00598 74 3S 0.10398 -0.14756 0.04034 0.21545 -0.82430 75 3PX 0.00240 0.01784 -0.13195 0.26418 0.19745 76 3PY 0.02712 0.00357 0.11243 -0.19183 -0.29123 77 3PZ -0.10507 -0.04309 -0.01473 -0.16350 -0.02586 78 4XX 0.01003 0.00790 0.09923 -0.04573 0.01813 79 4YY 0.00123 0.04270 0.00224 -0.09107 -0.02485 80 4ZZ -0.01237 0.03650 -0.01132 -0.06895 0.05128 81 4XY 0.00394 -0.01506 0.03754 -0.00394 0.06509 82 4XZ 0.03175 0.00069 -0.02100 -0.02352 0.00444 83 4YZ -0.02949 0.02707 0.00167 -0.02833 -0.00618 41 42 43 44 45 V V V V V Eigenvalues -- 0.83258 0.86841 0.89891 0.96005 1.00705 1 1 C 1S -0.04745 -0.00779 -0.00227 0.00000 0.00000 2 2S 0.30505 -0.04240 -1.18802 0.00000 0.00000 3 2PX 0.10113 -0.05381 -0.52531 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.15626 -0.20313 5 2PZ 0.53319 0.11429 -0.05705 0.00000 0.00000 6 3S -0.49135 -0.03263 3.12834 0.00000 0.00000 7 3PX -0.52107 0.26751 0.40050 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.45438 0.74960 9 3PZ -1.02604 -0.16561 -0.00743 0.00000 0.00000 10 4XX -0.00944 0.04725 -0.02254 0.00000 0.00000 11 4YY 0.09518 -0.04512 -0.07211 0.00000 0.00000 12 4ZZ -0.09142 -0.03432 0.00469 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01200 0.02767 14 4XZ -0.12753 0.01434 -0.03922 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09386 -0.05544 16 2 C 1S 0.01307 0.01287 0.01299 0.00856 0.01373 17 2S 0.29145 -0.79431 0.15658 -0.00104 0.56378 18 2PX 0.20595 0.37622 0.14085 0.05633 -0.03300 19 2PY 0.08271 0.39443 0.02148 -0.05349 0.09244 20 2PZ 0.04664 -0.02558 -0.02137 -0.07355 0.00348 21 3S -0.24284 1.86031 -0.17475 0.82002 -0.58731 22 3PX -0.45975 -0.89752 -0.25971 0.46912 1.55711 23 3PY -0.22383 -1.04899 0.00507 0.61647 0.58201 24 3PZ -0.06543 0.08382 0.00720 0.36784 -0.25508 25 4XX 0.03534 -0.01504 0.08193 0.07621 0.15199 26 4YY 0.04090 -0.03561 0.01171 0.01959 0.01258 27 4ZZ -0.03328 -0.06256 -0.03910 -0.03146 -0.02506 28 4XY -0.01467 0.12524 0.00837 -0.00145 0.06463 29 4XZ -0.00534 -0.01702 0.00240 -0.00917 -0.00825 30 4YZ 0.01500 -0.01574 0.00427 -0.00997 0.00163 31 3 C 1S 0.01307 0.01287 0.01299 -0.00856 -0.01373 32 2S 0.29145 -0.79431 0.15658 0.00104 -0.56378 33 2PX 0.20596 0.37622 0.14085 -0.05633 0.03300 34 2PY -0.08272 -0.39443 -0.02148 -0.05349 0.09244 35 2PZ 0.04664 -0.02558 -0.02137 0.07355 -0.00348 36 3S -0.24285 1.86031 -0.17475 -0.82002 0.58731 37 3PX -0.45976 -0.89752 -0.25971 -0.46912 -1.55711 38 3PY 0.22383 1.04900 -0.00507 0.61647 0.58201 39 3PZ -0.06543 0.08382 0.00720 -0.36784 0.25508 40 4XX 0.03534 -0.01504 0.08193 -0.07621 -0.15199 41 4YY 0.04090 -0.03561 0.01171 -0.01959 -0.01258 42 4ZZ -0.03328 -0.06256 -0.03910 0.03146 0.02506 43 4XY 0.01467 -0.12524 -0.00837 -0.00145 0.06463 44 4XZ -0.00534 -0.01702 0.00240 0.00917 0.00825 45 4YZ -0.01500 0.01574 -0.00427 -0.00997 0.00163 46 4 H 1S 0.07601 0.00130 0.46111 0.00000 0.00000 47 2S -0.31142 -0.19640 -1.33351 0.00000 0.00000 48 5 H 1S 0.00133 0.37900 0.04420 0.14774 0.51489 49 2S -0.24453 -1.73970 -0.16209 0.17268 0.69414 50 6 H 1S 0.00133 0.37900 0.04420 -0.14774 -0.51489 51 2S -0.24454 -1.73970 -0.16209 -0.17268 -0.69414 52 7 H 1S -0.85491 -0.03825 0.32476 0.00000 0.00000 53 2S 1.60215 0.10436 -1.05055 0.00000 0.00000 54 8 O 1S 0.00504 -0.01259 0.00274 -0.00365 -0.00780 55 2S -0.18256 -0.04618 -0.23877 0.24184 0.26632 56 2PX -0.12659 0.01041 -0.09153 0.17272 0.15094 57 2PY -0.12028 0.08284 -0.30964 0.14463 0.18744 58 2PZ -0.20058 0.05230 -0.05682 -0.57063 0.27484 59 3S 0.34422 0.24967 0.15850 -0.33860 -0.23381 60 3PX 0.06001 -0.00558 -0.04000 -0.40536 -0.52355 61 3PY 0.13035 -0.36960 0.51192 -0.30838 -0.43742 62 3PZ 0.27432 -0.02789 0.03246 0.74076 -0.35404 63 4XX -0.00379 -0.06653 -0.09796 0.09020 0.12788 64 4YY -0.09716 0.04629 -0.07671 0.05858 0.01089 65 4ZZ -0.05767 -0.02468 -0.08007 0.08681 0.09101 66 4XY -0.00040 0.02513 0.06141 -0.00178 -0.05107 67 4XZ 0.02844 0.00956 -0.01134 0.04306 -0.02047 68 4YZ -0.05021 -0.00076 -0.00507 0.01313 0.00968 69 9 O 1S 0.00504 -0.01259 0.00274 0.00365 0.00780 70 2S -0.18256 -0.04618 -0.23877 -0.24184 -0.26632 71 2PX -0.12659 0.01041 -0.09153 -0.17272 -0.15094 72 2PY 0.12028 -0.08284 0.30964 0.14463 0.18744 73 2PZ -0.20058 0.05230 -0.05682 0.57063 -0.27484 74 3S 0.34422 0.24967 0.15850 0.33860 0.23381 75 3PX 0.06001 -0.00558 -0.04000 0.40536 0.52355 76 3PY -0.13035 0.36960 -0.51192 -0.30838 -0.43742 77 3PZ 0.27433 -0.02789 0.03246 -0.74076 0.35404 78 4XX -0.00379 -0.06653 -0.09796 -0.09020 -0.12788 79 4YY -0.09716 0.04629 -0.07671 -0.05858 -0.01089 80 4ZZ -0.05767 -0.02468 -0.08007 -0.08681 -0.09101 81 4XY 0.00040 -0.02513 -0.06141 -0.00178 -0.05107 82 4XZ 0.02844 0.00956 -0.01134 -0.04306 0.02047 83 4YZ 0.05021 0.00076 0.00507 0.01313 0.00968 46 47 48 49 50 V V V V V Eigenvalues -- 1.03438 1.05746 1.05964 1.15370 1.21343 1 1 C 1S 0.00000 0.02089 0.00000 -0.04275 -0.09073 2 2S 0.00000 0.38918 0.00000 -0.67077 -1.41114 3 2PX 0.00000 0.00084 0.00000 -0.13740 0.16141 4 2PY -0.10871 0.00000 0.11993 0.00000 0.00000 5 2PZ 0.00000 -0.13384 0.00000 -0.04427 -0.06260 6 3S 0.00000 -0.45389 0.00000 1.22622 3.71716 7 3PX 0.00000 -0.37918 0.00000 0.01232 -0.25697 8 3PY 0.67758 0.00000 0.09504 0.00000 0.00000 9 3PZ 0.00000 0.91648 0.00000 0.51058 0.34010 10 4XX 0.00000 0.10989 0.00000 -0.29449 -0.01562 11 4YY 0.00000 0.09090 0.00000 0.04311 -0.03729 12 4ZZ 0.00000 -0.08443 0.00000 0.06988 -0.08675 13 4XY 0.02140 0.00000 -0.11218 0.00000 0.00000 14 4XZ 0.00000 -0.09257 0.00000 -0.18172 0.01864 15 4YZ -0.07703 0.00000 -0.04042 0.00000 0.00000 16 2 C 1S -0.02452 0.00445 -0.00705 0.00764 0.01489 17 2S -1.32976 0.16307 -0.03965 -0.00077 0.27944 18 2PX 0.18339 0.05100 -0.17385 0.11291 -0.11408 19 2PY -0.23634 -0.03268 0.17275 0.09226 0.11109 20 2PZ -0.01729 0.00179 -0.00415 -0.00340 0.00299 21 3S 6.01884 -0.43013 0.52296 0.79846 -0.97005 22 3PX 0.70894 -0.09493 2.18768 0.05690 -0.85420 23 3PY 2.65838 0.22127 0.15969 -0.65243 -0.23505 24 3PZ -0.13265 0.13082 -0.07661 -0.00116 0.06432 25 4XX -0.07360 0.01579 0.00760 -0.02600 -0.03808 26 4YY 0.04314 0.01314 -0.00010 -0.00068 0.08587 27 4ZZ -0.06351 -0.01237 0.00077 0.03737 -0.08089 28 4XY 0.00849 0.03340 0.04444 -0.12550 0.06266 29 4XZ 0.00831 -0.06531 0.00760 -0.01567 0.03525 30 4YZ 0.00370 0.10628 -0.00357 0.08942 0.04040 31 3 C 1S 0.02452 0.00445 0.00705 0.00764 0.01489 32 2S 1.32976 0.16307 0.03965 -0.00077 0.27944 33 2PX -0.18339 0.05100 0.17385 0.11291 -0.11408 34 2PY -0.23634 0.03268 0.17275 -0.09226 -0.11109 35 2PZ 0.01729 0.00179 0.00415 -0.00340 0.00299 36 3S -6.01884 -0.43013 -0.52296 0.79846 -0.97005 37 3PX -0.70894 -0.09493 -2.18768 0.05690 -0.85420 38 3PY 2.65838 -0.22127 0.15969 0.65243 0.23505 39 3PZ 0.13265 0.13082 0.07661 -0.00116 0.06432 40 4XX 0.07360 0.01579 -0.00760 -0.02600 -0.03808 41 4YY -0.04314 0.01314 0.00010 -0.00068 0.08587 42 4ZZ 0.06351 -0.01237 -0.00077 0.03737 -0.08089 43 4XY 0.00849 -0.03340 0.04444 0.12550 -0.06266 44 4XZ -0.00831 -0.06531 -0.00760 -0.01567 0.03525 45 4YZ 0.00370 -0.10628 -0.00357 -0.08942 -0.04040 46 4 H 1S 0.00000 0.19078 0.00000 0.15762 -0.32344 47 2S 0.00000 0.44188 0.00000 -0.33196 -0.38441 48 5 H 1S 0.24712 0.05661 0.52106 -0.06604 -0.18540 49 2S -0.06719 0.07304 0.51948 -0.25834 -0.19430 50 6 H 1S -0.24712 0.05661 -0.52106 -0.06604 -0.18540 51 2S 0.06719 0.07304 -0.51948 -0.25834 -0.19430 52 7 H 1S 0.00000 -0.18659 0.00000 -0.09762 -0.44340 53 2S 0.00000 0.01077 0.00000 -0.49080 -0.69668 54 8 O 1S 0.00357 -0.00185 -0.01061 0.02678 -0.01794 55 2S 0.26525 -0.14208 -0.22092 0.38796 -0.31818 56 2PX 0.11394 0.10260 0.03835 -0.29380 0.35537 57 2PY 0.03199 -0.16585 -0.45142 0.26902 0.17669 58 2PZ 0.12750 0.52972 -0.11855 0.17309 0.03236 59 3S -0.04380 0.40897 1.23157 -1.22439 0.61219 60 3PX -0.55059 -0.20909 -0.45551 0.67828 -1.19292 61 3PY -0.24196 0.28630 0.60038 -0.40133 -0.26073 62 3PZ -0.15880 -0.87401 0.19681 -0.36850 -0.10482 63 4XX 0.15785 -0.04378 -0.03399 0.24631 -0.11441 64 4YY 0.11779 -0.02579 -0.00626 -0.06345 -0.14585 65 4ZZ -0.02219 -0.07457 -0.17379 0.19452 0.01195 66 4XY 0.03200 0.00601 0.00605 -0.03320 0.00167 67 4XZ -0.03128 0.07096 -0.00458 0.04458 -0.00207 68 4YZ 0.00975 -0.09682 0.01043 -0.05282 0.01728 69 9 O 1S -0.00357 -0.00185 0.01061 0.02678 -0.01794 70 2S -0.26525 -0.14208 0.22092 0.38796 -0.31818 71 2PX -0.11394 0.10260 -0.03835 -0.29380 0.35537 72 2PY 0.03199 0.16585 -0.45142 -0.26902 -0.17669 73 2PZ -0.12750 0.52972 0.11855 0.17309 0.03236 74 3S 0.04380 0.40897 -1.23157 -1.22439 0.61219 75 3PX 0.55059 -0.20909 0.45551 0.67829 -1.19292 76 3PY -0.24196 -0.28630 0.60038 0.40133 0.26073 77 3PZ 0.15881 -0.87401 -0.19681 -0.36850 -0.10482 78 4XX -0.15785 -0.04378 0.03399 0.24631 -0.11441 79 4YY -0.11779 -0.02579 0.00626 -0.06345 -0.14585 80 4ZZ 0.02219 -0.07457 0.17379 0.19452 0.01195 81 4XY 0.03200 -0.00601 0.00605 0.03320 -0.00167 82 4XZ 0.03128 0.07096 0.00458 0.04458 -0.00207 83 4YZ 0.00975 0.09682 0.01043 0.05282 -0.01728 51 52 53 54 55 V V V V V Eigenvalues -- 1.28694 1.39387 1.44126 1.45456 1.51819 1 1 C 1S 0.00000 -0.00458 -0.00994 0.00000 -0.02089 2 2S 0.00000 0.01363 -0.15615 0.00000 -0.26955 3 2PX 0.00000 -0.03175 -0.15686 0.00000 -0.27270 4 2PY -0.16444 0.00000 0.00000 -0.08129 0.00000 5 2PZ 0.00000 0.03366 0.12538 0.00000 -0.06668 6 3S 0.00000 0.16566 1.40526 0.00000 2.35014 7 3PX 0.00000 0.05727 0.00064 0.00000 -0.07338 8 3PY -1.07946 0.00000 0.00000 -0.55869 0.00000 9 3PZ 0.00000 0.08586 -0.97672 0.00000 -0.16293 10 4XX 0.00000 0.14855 -0.00812 0.00000 -0.31761 11 4YY 0.00000 -0.08060 0.09312 0.00000 0.34614 12 4ZZ 0.00000 -0.05350 -0.04937 0.00000 0.00954 13 4XY 0.21530 0.00000 0.00000 0.00286 0.00000 14 4XZ 0.00000 -0.08722 0.07082 0.00000 -0.05440 15 4YZ -0.24394 0.00000 0.00000 0.49999 0.00000 16 2 C 1S -0.01140 -0.00033 -0.00411 -0.01258 0.00044 17 2S 0.04375 0.01800 -0.12454 -0.07568 -0.14068 18 2PX -0.03313 0.04266 0.01087 -0.06110 0.04262 19 2PY 0.05153 0.00900 -0.06038 0.07712 -0.10015 20 2PZ 0.01600 -0.03525 -0.17005 -0.04436 0.06148 21 3S -0.14575 0.20208 -0.07065 0.51452 -0.73852 22 3PX -0.32466 0.03061 0.29158 -0.02305 0.33273 23 3PY 1.14317 -0.12971 0.43101 1.13366 1.03132 24 3PZ 0.26194 0.06445 0.02017 -0.08103 -0.01974 25 4XX -0.08963 0.07968 -0.03073 -0.03018 -0.19434 26 4YY 0.01244 -0.00031 -0.00696 0.02629 0.03083 27 4ZZ 0.02562 -0.07060 0.02326 -0.02195 0.10643 28 4XY 0.08638 -0.04115 0.01474 0.01895 -0.10387 29 4XZ -0.05958 0.40702 0.23823 0.21273 -0.01779 30 4YZ 0.01562 -0.17023 0.49182 -0.04506 -0.23211 31 3 C 1S 0.01140 -0.00033 -0.00411 0.01258 0.00044 32 2S -0.04375 0.01800 -0.12454 0.07568 -0.14068 33 2PX 0.03313 0.04266 0.01087 0.06110 0.04262 34 2PY 0.05154 -0.00900 0.06038 0.07712 0.10015 35 2PZ -0.01600 -0.03525 -0.17005 0.04436 0.06148 36 3S 0.14575 0.20208 -0.07065 -0.51452 -0.73852 37 3PX 0.32466 0.03061 0.29158 0.02305 0.33273 38 3PY 1.14317 0.12972 -0.43101 1.13366 -1.03132 39 3PZ -0.26194 0.06445 0.02017 0.08103 -0.01974 40 4XX 0.08963 0.07968 -0.03073 0.03018 -0.19434 41 4YY -0.01244 -0.00031 -0.00696 -0.02629 0.03083 42 4ZZ -0.02562 -0.07060 0.02326 0.02195 0.10643 43 4XY 0.08638 0.04115 -0.01474 0.01895 0.10387 44 4XZ 0.05958 0.40702 0.23823 -0.21273 -0.01779 45 4YZ 0.01562 0.17023 -0.49182 -0.04506 0.23211 46 4 H 1S 0.00000 -0.04188 -0.19884 0.00000 -0.13996 47 2S 0.00000 -0.12075 -0.54664 0.00000 -0.37305 48 5 H 1S 0.22318 -0.02990 0.18518 0.19322 0.50258 49 2S 0.24672 -0.05716 0.18993 0.26776 0.41165 50 6 H 1S -0.22318 -0.02990 0.18518 -0.19322 0.50258 51 2S -0.24672 -0.05716 0.18993 -0.26776 0.41165 52 7 H 1S 0.00000 -0.07188 0.03608 0.00000 -0.10763 53 2S 0.00000 0.04465 0.23357 0.00000 -0.31397 54 8 O 1S 0.00251 0.00903 0.02986 0.00605 0.03076 55 2S 0.16453 0.13299 0.38232 0.21869 0.29051 56 2PX -0.50382 -0.02089 0.06912 -0.24811 0.17686 57 2PY 0.07136 0.00499 -0.11849 0.00627 -0.20042 58 2PZ -0.11901 0.09964 -0.09815 0.05794 -0.01204 59 3S -0.30885 -0.35375 -1.21985 -0.37440 -1.04573 60 3PX 1.49583 0.11977 -0.30682 0.85665 -0.82789 61 3PY -0.36483 0.01969 0.58332 -0.17448 0.85824 62 3PZ 0.27390 -0.32829 0.25721 -0.12698 -0.03566 63 4XX 0.13760 -0.00436 0.16439 0.12051 0.21435 64 4YY -0.00832 0.04733 0.10109 0.01172 -0.10884 65 4ZZ -0.01507 0.07146 0.06122 0.02152 0.16756 66 4XY 0.02319 -0.00389 -0.07491 0.12837 -0.22744 67 4XZ -0.14466 -0.31057 -0.00245 0.31924 -0.00308 68 4YZ 0.11302 -0.22489 -0.04784 -0.16318 -0.00128 69 9 O 1S -0.00251 0.00903 0.02986 -0.00605 0.03076 70 2S -0.16453 0.13299 0.38232 -0.21869 0.29051 71 2PX 0.50382 -0.02089 0.06912 0.24811 0.17686 72 2PY 0.07136 -0.00499 0.11849 0.00627 0.20042 73 2PZ 0.11901 0.09964 -0.09815 -0.05794 -0.01204 74 3S 0.30885 -0.35375 -1.21985 0.37440 -1.04573 75 3PX -1.49583 0.11977 -0.30683 -0.85665 -0.82789 76 3PY -0.36483 -0.01969 -0.58332 -0.17448 -0.85824 77 3PZ -0.27390 -0.32829 0.25721 0.12698 -0.03566 78 4XX -0.13760 -0.00436 0.16439 -0.12051 0.21435 79 4YY 0.00832 0.04732 0.10109 -0.01172 -0.10884 80 4ZZ 0.01507 0.07146 0.06122 -0.02152 0.16756 81 4XY 0.02319 0.00389 0.07491 0.12837 0.22744 82 4XZ 0.14466 -0.31057 -0.00245 -0.31924 -0.00308 83 4YZ 0.11302 0.22489 0.04784 -0.16318 0.00128 56 57 58 59 60 V V V V V Eigenvalues -- 1.57128 1.68535 1.71650 1.86107 1.91139 1 1 C 1S 0.00000 0.00000 -0.06587 -0.01415 0.00000 2 2S 0.00000 0.00000 -0.93253 -0.19457 0.00000 3 2PX 0.00000 0.00000 -0.03537 -0.02594 0.00000 4 2PY -0.03730 -0.28925 0.00000 0.00000 -0.03587 5 2PZ 0.00000 0.00000 -0.03785 -0.05483 0.00000 6 3S 0.00000 0.00000 3.72734 0.79497 0.00000 7 3PX 0.00000 0.00000 -1.09086 0.10679 0.00000 8 3PY 0.03777 -0.62333 0.00000 0.00000 0.22842 9 3PZ 0.00000 0.00000 -0.14743 -0.66447 0.00000 10 4XX 0.00000 0.00000 0.20486 -0.23710 0.00000 11 4YY 0.00000 0.00000 0.09237 0.26526 0.00000 12 4ZZ 0.00000 0.00000 -0.27645 -0.02716 0.00000 13 4XY -0.09278 0.11300 0.00000 0.00000 -0.25586 14 4XZ 0.00000 0.00000 0.04622 -0.25305 0.00000 15 4YZ 0.26780 0.16144 0.00000 0.00000 0.03033 16 2 C 1S -0.00678 -0.03277 -0.00444 0.00846 -0.01233 17 2S -0.10004 -0.58650 -0.00328 0.18462 -0.10727 18 2PX -0.02035 0.01260 0.04997 -0.14682 -0.06893 19 2PY 0.02349 -0.05514 -0.05229 0.05664 0.27641 20 2PZ 0.10883 -0.00925 0.04946 0.00890 0.00741 21 3S 0.81264 5.05153 0.48679 -0.26210 1.88118 22 3PX 0.43432 2.85630 0.13322 -0.26010 0.98527 23 3PY 0.68897 2.48994 -0.20266 -0.13176 1.39249 24 3PZ -0.14464 -0.16995 -0.08110 0.02593 -0.00519 25 4XX -0.07632 0.02350 0.12836 0.01661 -0.05837 26 4YY 0.01221 0.01794 0.03492 -0.13001 0.07878 27 4ZZ 0.06673 0.04873 -0.20061 0.18748 -0.01489 28 4XY 0.01160 0.08049 -0.01175 0.50721 -0.21165 29 4XZ -0.36634 0.01714 -0.15055 0.02150 0.02996 30 4YZ -0.02536 0.02189 -0.10710 -0.06996 0.08688 31 3 C 1S 0.00678 0.03277 -0.00444 0.00846 0.01233 32 2S 0.10004 0.58650 -0.00328 0.18462 0.10727 33 2PX 0.02035 -0.01260 0.04997 -0.14682 0.06893 34 2PY 0.02349 -0.05514 0.05229 -0.05664 0.27641 35 2PZ -0.10883 0.00925 0.04946 0.00890 -0.00741 36 3S -0.81264 -5.05153 0.48680 -0.26210 -1.88118 37 3PX -0.43432 -2.85630 0.13322 -0.26010 -0.98527 38 3PY 0.68897 2.48994 0.20265 0.13176 1.39249 39 3PZ 0.14464 0.16995 -0.08110 0.02593 0.00519 40 4XX 0.07632 -0.02350 0.12836 0.01661 0.05838 41 4YY -0.01221 -0.01794 0.03492 -0.13001 -0.07878 42 4ZZ -0.06673 -0.04873 -0.20061 0.18748 0.01489 43 4XY 0.01160 0.08049 0.01175 -0.50721 -0.21165 44 4XZ 0.36634 -0.01714 -0.15055 0.02150 -0.02996 45 4YZ -0.02536 0.02189 0.10710 0.06996 0.08688 46 4 H 1S 0.00000 0.00000 -0.23997 -0.30590 0.00000 47 2S 0.00000 0.00000 -0.24769 -0.29429 0.00000 48 5 H 1S 0.12409 0.24169 -0.13948 -0.37137 0.36508 49 2S 0.24238 1.01623 -0.07848 0.04257 0.43237 50 6 H 1S -0.12409 -0.24169 -0.13948 -0.37137 -0.36508 51 2S -0.24238 -1.01623 -0.07848 0.04257 -0.43237 52 7 H 1S 0.00000 0.00000 -0.19062 0.21839 0.00000 53 2S 0.00000 0.00000 -0.34597 0.09428 0.00000 54 8 O 1S -0.00077 -0.07909 0.06337 -0.01492 0.00643 55 2S 0.02061 -1.16588 0.85453 0.14072 -0.22847 56 2PX -0.05082 0.00828 0.02991 -0.10289 -0.10150 57 2PY 0.02819 0.14743 -0.02681 -0.04796 0.27224 58 2PZ -0.03078 -0.02073 0.00080 -0.06301 0.00789 59 3S 0.10205 4.02213 -2.93900 -0.03935 0.57060 60 3PX 0.06526 -0.47241 -0.11019 -0.32159 -0.05107 61 3PY -0.11061 -1.02968 0.83694 0.06864 -0.51432 62 3PZ -0.11653 0.16306 -0.10300 0.20255 -0.01160 63 4XX -0.05591 -0.29767 0.35138 -0.07242 -0.45625 64 4YY -0.00853 -0.57164 0.43684 0.04865 0.44305 65 4ZZ 0.06835 0.02681 -0.20702 0.04507 -0.02405 66 4XY 0.01665 -0.03015 0.05168 -0.00897 0.24353 67 4XZ -0.23043 0.00808 0.01375 0.13498 -0.05158 68 4YZ -0.41904 0.08919 -0.04951 -0.25456 0.11816 69 9 O 1S 0.00077 0.07909 0.06337 -0.01492 -0.00643 70 2S -0.02061 1.16588 0.85453 0.14072 0.22847 71 2PX 0.05082 -0.00828 0.02991 -0.10289 0.10150 72 2PY 0.02819 0.14743 0.02681 0.04796 0.27224 73 2PZ 0.03078 0.02073 0.00080 -0.06301 -0.00789 74 3S -0.10205 -4.02214 -2.93900 -0.03935 -0.57060 75 3PX -0.06526 0.47241 -0.11019 -0.32159 0.05107 76 3PY -0.11061 -1.02968 -0.83694 -0.06864 -0.51432 77 3PZ 0.11653 -0.16306 -0.10300 0.20255 0.01160 78 4XX 0.05591 0.29767 0.35138 -0.07242 0.45625 79 4YY 0.00853 0.57165 0.43684 0.04865 -0.44305 80 4ZZ -0.06835 -0.02682 -0.20702 0.04507 0.02405 81 4XY 0.01665 -0.03015 -0.05168 0.00897 0.24353 82 4XZ 0.23043 -0.00808 0.01375 0.13498 0.05158 83 4YZ -0.41904 0.08919 0.04951 0.25456 0.11816 61 62 63 64 65 V V V V V Eigenvalues -- 1.93713 1.97943 1.99324 2.06413 2.14232 1 1 C 1S -0.05196 0.00000 -0.03846 -0.02841 -0.03555 2 2S -0.45102 0.00000 -0.05581 0.09829 -0.46970 3 2PX -0.01432 0.00000 -0.08713 -0.20143 -0.00624 4 2PY 0.00000 0.37174 0.00000 0.00000 0.00000 5 2PZ 0.01536 0.00000 -0.11880 0.05053 -0.01219 6 3S 1.88079 0.00000 1.18451 0.97915 1.38334 7 3PX -0.72271 0.00000 0.10054 0.07984 -0.89354 8 3PY 0.00000 -0.16628 0.00000 0.00000 0.00000 9 3PZ 0.63638 0.00000 -0.81504 0.60796 -0.00990 10 4XX 0.17011 0.00000 0.25383 -0.50247 0.21718 11 4YY -0.34685 0.00000 -0.39988 -0.02476 0.26927 12 4ZZ 0.18822 0.00000 0.19654 0.56215 -0.49099 13 4XY 0.00000 0.69793 0.00000 0.00000 0.00000 14 4XZ 0.23018 0.00000 -0.36948 0.14563 0.48045 15 4YZ 0.00000 0.15186 0.00000 0.00000 0.00000 16 2 C 1S 0.01719 -0.00363 0.00986 0.00640 0.04018 17 2S 0.39620 0.16380 0.12154 0.15651 0.40518 18 2PX 0.22368 0.07225 0.14885 -0.00567 0.13940 19 2PY -0.05049 0.15217 0.09902 0.17624 0.22131 20 2PZ 0.01018 0.01387 -0.02107 0.01815 0.03659 21 3S -0.16950 0.01267 -0.05392 -0.03585 -0.42566 22 3PX -0.43798 0.03575 -0.01009 0.07762 -0.40534 23 3PY -0.18185 0.01097 -0.10252 -0.18936 -0.42370 24 3PZ -0.01446 -0.01371 -0.05124 0.00471 0.06483 25 4XX -0.43588 -0.12201 -0.00099 0.38479 0.05947 26 4YY 0.13281 0.12671 -0.16455 -0.38881 -0.31280 27 4ZZ 0.29282 0.03580 0.22567 0.08650 0.39459 28 4XY 0.12021 -0.08698 -0.26756 0.03339 -0.17201 29 4XZ 0.02068 -0.05450 -0.17551 0.03605 0.22959 30 4YZ -0.02766 0.09916 0.03870 -0.00574 -0.10289 31 3 C 1S 0.01719 0.00363 0.00986 0.00640 0.04018 32 2S 0.39620 -0.16380 0.12154 0.15651 0.40518 33 2PX 0.22368 -0.07225 0.14885 -0.00567 0.13940 34 2PY 0.05049 0.15217 -0.09902 -0.17624 -0.22131 35 2PZ 0.01018 -0.01387 -0.02107 0.01815 0.03659 36 3S -0.16951 -0.01267 -0.05392 -0.03585 -0.42566 37 3PX -0.43798 -0.03575 -0.01009 0.07762 -0.40534 38 3PY 0.18185 0.01097 0.10252 0.18936 0.42370 39 3PZ -0.01446 0.01371 -0.05124 0.00471 0.06483 40 4XX -0.43588 0.12201 -0.00099 0.38479 0.05947 41 4YY 0.13281 -0.12671 -0.16455 -0.38881 -0.31280 42 4ZZ 0.29282 -0.03580 0.22567 0.08650 0.39459 43 4XY -0.12021 -0.08698 0.26756 -0.03339 0.17201 44 4XZ 0.02068 0.05450 -0.17551 0.03605 0.22959 45 4YZ 0.02766 0.09916 -0.03870 0.00574 0.10289 46 4 H 1S 0.02396 0.00000 -0.71766 0.08572 0.30223 47 2S 0.10871 0.00000 -0.26026 -0.02378 -0.02991 48 5 H 1S -0.04104 0.10235 0.24035 -0.02568 0.16035 49 2S -0.19460 -0.00827 -0.11871 -0.00848 -0.27203 50 6 H 1S -0.04104 -0.10235 0.24035 -0.02568 0.16035 51 2S -0.19460 0.00827 -0.11871 -0.00848 -0.27203 52 7 H 1S -0.56000 0.00000 0.06911 -0.64607 0.01329 53 2S -0.30066 0.00000 0.11476 -0.19529 -0.07203 54 8 O 1S -0.00186 -0.02011 0.01522 0.01245 0.02610 55 2S 0.50669 0.22609 0.26936 0.23676 -0.04697 56 2PX -0.18468 0.22217 0.18449 0.18593 -0.02350 57 2PY -0.13600 -0.20199 -0.07854 -0.06431 0.10900 58 2PZ 0.11031 0.04132 -0.10178 0.09230 0.00974 59 3S -0.97002 -0.10492 -0.76464 -0.63183 -0.36178 60 3PX 0.07321 -0.30581 -0.23224 -0.29926 -0.19378 61 3PY 0.32694 0.16673 0.29040 0.26321 0.09619 62 3PZ -0.27844 -0.06052 0.31371 -0.29190 -0.11439 63 4XX -0.10286 -0.10911 -0.08694 0.03209 0.01267 64 4YY 0.20111 -0.00763 0.03597 0.08648 0.03397 65 4ZZ 0.13756 0.16319 0.20696 -0.02578 0.02971 66 4XY 0.00426 0.30867 0.20393 0.08678 0.06877 67 4XZ -0.07210 -0.06218 0.06491 -0.12174 0.32105 68 4YZ 0.17996 0.08149 -0.27500 0.22018 -0.02702 69 9 O 1S -0.00186 0.02011 0.01522 0.01245 0.02610 70 2S 0.50669 -0.22609 0.26936 0.23676 -0.04697 71 2PX -0.18468 -0.22217 0.18449 0.18593 -0.02350 72 2PY 0.13600 -0.20199 0.07854 0.06431 -0.10900 73 2PZ 0.11031 -0.04132 -0.10178 0.09230 0.00974 74 3S -0.97002 0.10492 -0.76464 -0.63183 -0.36178 75 3PX 0.07321 0.30581 -0.23224 -0.29926 -0.19378 76 3PY -0.32694 0.16673 -0.29040 -0.26321 -0.09619 77 3PZ -0.27844 0.06052 0.31371 -0.29190 -0.11439 78 4XX -0.10286 0.10911 -0.08694 0.03209 0.01267 79 4YY 0.20111 0.00763 0.03597 0.08648 0.03397 80 4ZZ 0.13756 -0.16319 0.20696 -0.02578 0.02971 81 4XY -0.00426 0.30867 -0.20393 -0.08678 -0.06877 82 4XZ -0.07210 0.06218 0.06491 -0.12174 0.32105 83 4YZ -0.17996 0.08149 0.27500 -0.22018 0.02702 66 67 68 69 70 V V V V V Eigenvalues -- 2.18733 2.24277 2.26761 2.37801 2.42048 1 1 C 1S 0.00000 0.00000 0.00923 0.00000 0.00090 2 2S 0.00000 0.00000 0.34003 0.00000 0.05710 3 2PX 0.00000 0.00000 -0.07180 0.00000 -0.06778 4 2PY 0.05791 -0.05013 0.00000 0.03526 0.00000 5 2PZ 0.00000 0.00000 -0.00985 0.00000 0.01449 6 3S 0.00000 0.00000 -0.49932 0.00000 0.05788 7 3PX 0.00000 0.00000 0.45859 0.00000 -0.07865 8 3PY 0.01883 -0.07272 0.00000 0.05352 0.00000 9 3PZ 0.00000 0.00000 -0.22521 0.00000 -0.26073 10 4XX 0.00000 0.00000 -0.24046 0.00000 -0.16325 11 4YY 0.00000 0.00000 -0.21727 0.00000 -0.03929 12 4ZZ 0.00000 0.00000 0.43865 0.00000 0.19154 13 4XY -0.01635 0.21652 0.00000 0.02980 0.00000 14 4XZ 0.00000 0.00000 0.12114 0.00000 0.83925 15 4YZ 0.29683 -0.55177 0.00000 -0.47551 0.00000 16 2 C 1S -0.03425 -0.02784 -0.03119 -0.00919 -0.01608 17 2S -0.50183 -0.26250 -0.20902 -0.07100 -0.04565 18 2PX -0.22689 -0.08202 0.01899 -0.01898 0.04068 19 2PY -0.04057 0.11497 -0.18424 0.06111 -0.09153 20 2PZ 0.04536 -0.07149 0.05328 0.09442 -0.05222 21 3S 1.58037 2.06462 0.40079 0.66607 0.25049 22 3PX 0.61628 0.95229 0.29861 0.32121 0.23863 23 3PY 0.66188 1.03010 0.21223 0.32818 0.10024 24 3PZ -0.01259 -0.27086 0.08655 0.34170 -0.10613 25 4XX 0.46792 0.13524 0.00900 0.07978 0.07602 26 4YY -0.04640 0.09905 0.23784 0.08421 0.03291 27 4ZZ -0.51789 -0.23215 -0.36228 -0.14381 -0.14155 28 4XY -0.00343 -0.17117 -0.05453 -0.03192 0.00545 29 4XZ -0.11918 -0.15245 0.32941 0.46392 -0.29744 30 4YZ 0.18080 -0.51336 -0.12551 0.40422 0.05142 31 3 C 1S 0.03425 0.02784 -0.03119 0.00919 -0.01608 32 2S 0.50183 0.26250 -0.20902 0.07100 -0.04565 33 2PX 0.22689 0.08202 0.01899 0.01898 0.04068 34 2PY -0.04057 0.11497 0.18424 0.06111 0.09153 35 2PZ -0.04536 0.07149 0.05328 -0.09442 -0.05222 36 3S -1.58037 -2.06462 0.40079 -0.66607 0.25049 37 3PX -0.61628 -0.95229 0.29861 -0.32121 0.23863 38 3PY 0.66188 1.03010 -0.21223 0.32818 -0.10024 39 3PZ 0.01259 0.27086 0.08655 -0.34170 -0.10613 40 4XX -0.46792 -0.13524 0.00900 -0.07978 0.07602 41 4YY 0.04640 -0.09905 0.23784 -0.08421 0.03291 42 4ZZ 0.51789 0.23215 -0.36228 0.14381 -0.14155 43 4XY -0.00343 -0.17117 0.05453 -0.03192 -0.00545 44 4XZ 0.11918 0.15245 0.32941 -0.46392 -0.29744 45 4YZ 0.18080 -0.51336 0.12551 0.40422 -0.05142 46 4 H 1S 0.00000 0.00000 -0.07635 0.00000 0.39195 47 2S 0.00000 0.00000 -0.13484 0.00000 -0.24341 48 5 H 1S -0.14961 0.08854 -0.04793 0.02219 -0.04805 49 2S 0.23117 0.34701 0.12138 0.11361 0.11377 50 6 H 1S 0.14961 -0.08854 -0.04793 -0.02219 -0.04805 51 2S -0.23117 -0.34701 0.12138 -0.11361 0.11377 52 7 H 1S 0.00000 0.00000 -0.16148 0.00000 -0.28701 53 2S 0.00000 0.00000 0.17833 0.00000 0.22982 54 8 O 1S -0.01714 -0.02015 -0.00555 -0.00141 0.01798 55 2S 0.31837 -0.10280 0.18770 0.00298 0.14337 56 2PX -0.21089 -0.07280 0.03867 -0.01690 -0.00801 57 2PY -0.17038 -0.02814 -0.07080 -0.00926 0.00269 58 2PZ 0.04219 -0.00917 0.02054 -0.08571 -0.06887 59 3S -0.00540 0.83210 -0.26863 0.12391 -0.59680 60 3PX 0.12196 -0.16004 0.13553 -0.09428 0.19222 61 3PY 0.17205 -0.19216 0.07273 0.02597 0.21118 62 3PZ -0.09308 0.11306 -0.06880 0.35011 0.27799 63 4XX -0.15143 -0.18330 -0.06182 -0.10067 -0.06234 64 4YY -0.01259 -0.04194 0.03178 -0.10593 -0.09699 65 4ZZ 0.22762 0.16219 0.04357 0.20012 0.25107 66 4XY -0.12292 0.06030 0.15144 0.04186 -0.05344 67 4XZ -0.07106 0.29463 0.54276 -0.15102 -0.10261 68 4YZ 0.16936 -0.21086 -0.04650 -0.44611 -0.48436 69 9 O 1S 0.01714 0.02015 -0.00555 0.00141 0.01798 70 2S -0.31837 0.10280 0.18770 -0.00298 0.14337 71 2PX 0.21089 0.07280 0.03867 0.01690 -0.00801 72 2PY -0.17038 -0.02814 0.07080 -0.00926 -0.00269 73 2PZ -0.04219 0.00917 0.02054 0.08571 -0.06887 74 3S 0.00540 -0.83210 -0.26863 -0.12391 -0.59680 75 3PX -0.12196 0.16004 0.13553 0.09428 0.19222 76 3PY 0.17205 -0.19216 -0.07273 0.02597 -0.21118 77 3PZ 0.09308 -0.11306 -0.06880 -0.35011 0.27799 78 4XX 0.15143 0.18330 -0.06182 0.10067 -0.06234 79 4YY 0.01259 0.04194 0.03178 0.10593 -0.09699 80 4ZZ -0.22762 -0.16219 0.04357 -0.20012 0.25107 81 4XY -0.12292 0.06030 -0.15144 0.04186 0.05344 82 4XZ 0.07106 -0.29463 0.54276 0.15102 -0.10261 83 4YZ 0.16936 -0.21086 0.04650 -0.44611 0.48436 71 72 73 74 75 V V V V V Eigenvalues -- 2.52254 2.55130 2.68963 2.71576 2.72855 1 1 C 1S 0.00000 0.07824 0.00000 0.00291 0.00000 2 2S 0.00000 -0.41749 0.00000 0.13875 0.00000 3 2PX 0.00000 0.58422 0.00000 -0.07505 0.00000 4 2PY -0.04050 0.00000 -0.69533 0.00000 -0.16223 5 2PZ 0.00000 0.12423 0.00000 0.00017 0.00000 6 3S 0.00000 -2.24600 0.00000 -0.19075 0.00000 7 3PX 0.00000 0.77757 0.00000 -0.17069 0.00000 8 3PY 0.06890 0.00000 -0.68723 0.00000 0.10298 9 3PZ 0.00000 0.20019 0.00000 -0.09052 0.00000 10 4XX 0.00000 -0.37948 0.00000 0.50851 0.00000 11 4YY 0.00000 -0.10810 0.00000 -0.63984 0.00000 12 4ZZ 0.00000 0.64464 0.00000 0.13839 0.00000 13 4XY -0.03903 0.00000 0.83709 0.00000 0.02228 14 4XZ 0.00000 -0.03570 0.00000 0.12546 0.00000 15 4YZ -0.28219 0.00000 0.13495 0.00000 0.05772 16 2 C 1S -0.00310 0.03431 -0.01274 0.02312 -0.09732 17 2S -0.02848 -0.30986 0.05232 -0.16183 0.34165 18 2PX -0.01719 -0.28956 0.28071 -0.31170 0.28502 19 2PY 0.04726 0.11957 -0.35897 0.17584 0.47358 20 2PZ 0.03135 0.01826 -0.01027 0.05474 -0.02987 21 3S 0.29014 -0.48433 0.91267 -0.49419 3.93009 22 3PX 0.09994 -0.39418 0.85325 -0.17045 1.19511 23 3PY 0.16705 -0.05307 0.11241 0.18348 1.77718 24 3PZ -0.04125 0.04277 -0.01882 0.01550 -0.09989 25 4XX -0.11023 -0.34794 0.48226 -0.09572 -0.09468 26 4YY 0.06141 0.14199 -0.56512 -0.04800 0.79715 27 4ZZ 0.06497 0.34981 -0.07102 0.16963 -0.78941 28 4XY 0.01120 -0.05794 -0.13988 0.32889 0.19325 29 4XZ -0.42970 0.05420 -0.02708 0.07205 -0.07317 30 4YZ 0.58477 0.01116 0.08896 -0.06649 0.00019 31 3 C 1S 0.00310 0.03431 0.01274 0.02312 0.09732 32 2S 0.02848 -0.30986 -0.05232 -0.16183 -0.34165 33 2PX 0.01719 -0.28956 -0.28071 -0.31170 -0.28502 34 2PY 0.04726 -0.11957 -0.35897 -0.17584 0.47358 35 2PZ -0.03135 0.01826 0.01027 0.05474 0.02987 36 3S -0.29014 -0.48433 -0.91267 -0.49420 -3.93009 37 3PX -0.09994 -0.39418 -0.85325 -0.17045 -1.19511 38 3PY 0.16705 0.05307 0.11241 -0.18348 1.77718 39 3PZ 0.04125 0.04277 0.01882 0.01550 0.09989 40 4XX 0.11023 -0.34794 -0.48226 -0.09572 0.09468 41 4YY -0.06141 0.14199 0.56512 -0.04800 -0.79715 42 4ZZ -0.06497 0.34981 0.07102 0.16963 0.78941 43 4XY 0.01120 0.05794 -0.13988 -0.32889 0.19325 44 4XZ 0.42970 0.05420 0.02708 0.07205 0.07317 45 4YZ 0.58477 -0.01116 0.08896 0.06649 0.00019 46 4 H 1S 0.00000 0.10928 0.00000 -0.06891 0.00000 47 2S 0.00000 0.14362 0.00000 0.11244 0.00000 48 5 H 1S 0.03046 0.13233 0.06440 -0.04418 -0.23002 49 2S 0.04038 -0.14199 0.13988 0.09141 0.53420 50 6 H 1S -0.03046 0.13233 -0.06440 -0.04418 0.23002 51 2S -0.04038 -0.14199 -0.13988 0.09141 -0.53420 52 7 H 1S 0.00000 -0.10906 0.00000 -0.09364 0.00000 53 2S 0.00000 0.21708 0.00000 0.17233 0.00000 54 8 O 1S 0.00545 -0.06415 -0.05744 -0.03946 -0.01307 55 2S -0.01922 -0.85730 -0.76592 -0.14460 -0.57397 56 2PX -0.01133 -0.01596 -0.03238 0.00925 0.07895 57 2PY 0.01939 0.06562 0.00864 -0.08988 0.07413 58 2PZ 0.01373 -0.00770 0.00153 0.00900 -0.00265 59 3S 0.00423 2.79561 2.48152 0.78038 1.67426 60 3PX -0.04763 -0.12634 -0.12829 -0.37517 -0.69128 61 3PY -0.00466 -1.16191 -0.95339 0.06701 -0.56497 62 3PZ -0.12076 0.17762 0.19684 0.06685 0.06352 63 4XX 0.06211 0.06360 0.14997 0.70000 0.25105 64 4YY -0.03026 0.29850 0.31506 -0.61018 0.01666 65 4ZZ -0.00524 -0.67333 -0.58695 -0.27204 -0.29788 66 4XY 0.01480 -0.01189 -0.13522 -0.02265 0.18777 67 4XZ 0.53037 -0.02439 0.01773 0.05757 -0.06349 68 4YZ -0.00553 -0.26815 -0.19606 -0.03451 -0.02829 69 9 O 1S -0.00545 -0.06415 0.05744 -0.03946 0.01307 70 2S 0.01922 -0.85730 0.76592 -0.14460 0.57397 71 2PX 0.01133 -0.01596 0.03238 0.00925 -0.07895 72 2PY 0.01939 -0.06562 0.00864 0.08988 0.07413 73 2PZ -0.01373 -0.00770 -0.00153 0.00900 0.00265 74 3S -0.00423 2.79561 -2.48152 0.78038 -1.67426 75 3PX 0.04763 -0.12634 0.12829 -0.37517 0.69128 76 3PY -0.00466 1.16191 -0.95339 -0.06701 -0.56496 77 3PZ 0.12076 0.17762 -0.19684 0.06685 -0.06352 78 4XX -0.06211 0.06360 -0.14998 0.70000 -0.25105 79 4YY 0.03026 0.29850 -0.31506 -0.61018 -0.01666 80 4ZZ 0.00524 -0.67333 0.58695 -0.27204 0.29788 81 4XY 0.01480 0.01189 -0.13522 0.02265 0.18777 82 4XZ -0.53037 -0.02439 -0.01773 0.05757 0.06349 83 4YZ -0.00553 0.26815 -0.19606 0.03451 -0.02829 76 77 78 79 80 V V V V V Eigenvalues -- 2.86868 2.90456 3.10260 3.91128 4.02930 1 1 C 1S -0.08229 0.00000 0.00000 -0.11735 0.00000 2 2S 0.27860 0.00000 0.00000 0.91852 0.00000 3 2PX -0.41582 0.00000 0.00000 0.15528 0.00000 4 2PY 0.00000 0.44443 -0.36154 0.00000 -0.08488 5 2PZ -0.11567 0.00000 0.00000 0.00843 0.00000 6 3S 2.02462 0.00000 0.00000 -1.90412 0.00000 7 3PX -0.42698 0.00000 0.00000 0.63099 0.00000 8 3PY 0.00000 0.54751 -0.63514 0.00000 -0.55987 9 3PZ -0.14135 0.00000 0.00000 0.28519 0.00000 10 4XX -0.30001 0.00000 0.00000 -0.54278 0.00000 11 4YY 0.66374 0.00000 0.00000 -0.37104 0.00000 12 4ZZ -0.44021 0.00000 0.00000 -0.50848 0.00000 13 4XY 0.00000 -0.43476 0.49920 0.00000 -0.07863 14 4XZ 0.14688 0.00000 0.00000 -0.00286 0.00000 15 4YZ 0.00000 -0.21915 0.04515 0.00000 -0.06433 16 2 C 1S 0.01505 -0.00773 0.03098 0.08051 0.04610 17 2S -0.22712 0.00246 -0.22733 -0.53748 -0.39576 18 2PX -0.36383 0.28188 -0.28567 0.03230 0.09519 19 2PY 0.08225 -0.42186 0.23248 -0.02001 0.09214 20 2PZ 0.02561 -0.03467 0.03673 -0.01799 -0.01303 21 3S -0.66617 0.18974 -0.89149 -0.76993 2.88290 22 3PX -0.37524 0.50420 -0.87349 -0.35775 2.01880 23 3PY 0.23549 -0.15227 0.26648 0.04143 0.96259 24 3PZ 0.02840 -0.07144 0.11539 0.05517 -0.14446 25 4XX -0.44607 0.51252 -0.26748 0.37660 0.26862 26 4YY 0.19173 -0.60891 0.21845 0.30297 0.30880 27 4ZZ 0.14689 -0.00892 0.17824 0.38092 0.10363 28 4XY 0.13250 0.48830 0.86594 -0.13452 0.05588 29 4XZ 0.03159 -0.08127 0.08350 -0.00041 -0.01214 30 4YZ 0.00336 -0.04054 -0.05779 0.02418 -0.00080 31 3 C 1S 0.01505 0.00773 -0.03098 0.08051 -0.04610 32 2S -0.22712 -0.00246 0.22733 -0.53748 0.39576 33 2PX -0.36383 -0.28188 0.28567 0.03230 -0.09519 34 2PY -0.08225 -0.42186 0.23248 0.02001 0.09214 35 2PZ 0.02561 0.03467 -0.03673 -0.01799 0.01303 36 3S -0.66617 -0.18974 0.89149 -0.76993 -2.88290 37 3PX -0.37524 -0.50420 0.87349 -0.35775 -2.01880 38 3PY -0.23549 -0.15227 0.26648 -0.04143 0.96259 39 3PZ 0.02840 0.07144 -0.11539 0.05517 0.14446 40 4XX -0.44607 -0.51252 0.26748 0.37660 -0.26862 41 4YY 0.19173 0.60891 -0.21845 0.30297 -0.30880 42 4ZZ 0.14689 0.00892 -0.17824 0.38092 -0.10363 43 4XY -0.13250 0.48830 0.86594 0.13452 0.05588 44 4XZ 0.03159 0.08128 -0.08350 -0.00041 0.01214 45 4YZ -0.00336 -0.04054 -0.05779 -0.02418 -0.00080 46 4 H 1S 0.03986 0.00000 0.00000 0.23598 0.00000 47 2S -0.19815 0.00000 0.00000 0.06600 0.00000 48 5 H 1S 0.05085 -0.21579 -0.29970 0.04077 0.00033 49 2S -0.01753 0.18773 0.05973 -0.00295 0.64091 50 6 H 1S 0.05085 0.21579 0.29970 0.04077 -0.00033 51 2S -0.01753 -0.18773 -0.05973 -0.00295 -0.64091 52 7 H 1S -0.03071 0.00000 0.00000 0.19843 0.00000 53 2S -0.15172 0.00000 0.00000 -0.05265 0.00000 54 8 O 1S 0.00322 0.02243 0.01054 -0.36709 -0.42084 55 2S 0.06944 -0.04793 0.14342 -0.25889 -0.52919 56 2PX 0.04141 0.02577 0.04047 0.06484 0.04948 57 2PY -0.03134 0.02263 0.02666 0.13822 0.19155 58 2PZ -0.00447 0.00030 -0.01319 -0.01876 -0.03218 59 3S -0.21368 -0.03849 -0.66921 4.17033 5.43112 60 3PX -1.21300 -0.68899 1.18377 0.02101 -0.71382 61 3PY 0.39140 0.06608 -0.21054 -0.83401 -0.92893 62 3PZ -0.00466 -0.03321 0.02190 0.08857 0.18421 63 4XX 0.24557 0.05889 -0.61192 -1.23992 -1.20274 64 4YY -0.21682 0.00319 0.48644 -1.09498 -1.30132 65 4ZZ 0.01965 0.10185 0.08152 -1.26979 -1.54881 66 4XY 0.86058 0.69697 -0.39094 -0.12702 0.13587 67 4XZ -0.20048 -0.01728 0.14494 -0.00325 -0.00486 68 4YZ 0.02849 0.00258 -0.07470 -0.04529 -0.04287 69 9 O 1S 0.00322 -0.02243 -0.01054 -0.36709 0.42084 70 2S 0.06944 0.04793 -0.14342 -0.25889 0.52919 71 2PX 0.04141 -0.02577 -0.04047 0.06484 -0.04948 72 2PY 0.03134 0.02263 0.02666 -0.13822 0.19155 73 2PZ -0.00447 -0.00030 0.01319 -0.01876 0.03218 74 3S -0.21368 0.03849 0.66921 4.17033 -5.43112 75 3PX -1.21300 0.68899 -1.18377 0.02101 0.71382 76 3PY -0.39140 0.06608 -0.21054 0.83401 -0.92893 77 3PZ -0.00466 0.03321 -0.02190 0.08857 -0.18421 78 4XX 0.24557 -0.05889 0.61192 -1.23992 1.20274 79 4YY -0.21683 -0.00319 -0.48644 -1.09498 1.30132 80 4ZZ 0.01965 -0.10185 -0.08152 -1.26979 1.54881 81 4XY -0.86058 0.69697 -0.39093 0.12702 0.13587 82 4XZ -0.20048 0.01728 -0.14494 -0.00325 0.00486 83 4YZ -0.02849 0.00258 -0.07470 0.04529 -0.04287 81 82 83 V V V Eigenvalues -- 4.14596 4.29393 4.33727 1 1 C 1S 0.07120 -0.46885 0.00000 2 2S -0.17073 2.70187 0.00000 3 2PX 0.06462 0.18378 0.00000 4 2PY 0.00000 0.00000 0.01413 5 2PZ 0.01268 0.03329 0.00000 6 3S -1.48192 2.30888 0.00000 7 3PX 0.52464 -0.00034 0.00000 8 3PY 0.00000 0.00000 0.22888 9 3PZ -0.01599 0.06684 0.00000 10 4XX 0.12152 -1.89154 0.00000 11 4YY 0.27282 -2.03341 0.00000 12 4ZZ 0.24248 -1.77135 0.00000 13 4XY 0.00000 0.00000 0.01484 14 4XZ -0.01447 -0.03122 0.00000 15 4YZ 0.00000 0.00000 0.00554 16 2 C 1S -0.31725 -0.04722 0.33209 17 2S 2.06913 0.45068 -1.96103 18 2PX -0.13553 -0.02796 0.15456 19 2PY 0.13849 0.04831 0.29134 20 2PZ 0.00258 0.00320 -0.01760 21 3S 0.41137 0.22375 -1.80497 22 3PX -0.13971 -0.10721 0.08818 23 3PY 0.05832 -0.20418 -0.38894 24 3PZ 0.03322 -0.01250 -0.00843 25 4XX -1.34227 -0.29565 1.44374 26 4YY -1.18797 -0.22555 1.67819 27 4ZZ -1.18063 -0.19353 1.19451 28 4XY -0.00521 0.00649 -0.07171 29 4XZ 0.02116 -0.00315 -0.03006 30 4YZ 0.01002 -0.00646 0.00992 31 3 C 1S -0.31725 -0.04722 -0.33209 32 2S 2.06912 0.45068 1.96103 33 2PX -0.13553 -0.02796 -0.15456 34 2PY -0.13849 -0.04831 0.29134 35 2PZ 0.00258 0.00320 0.01760 36 3S 0.41137 0.22375 1.80497 37 3PX -0.13971 -0.10721 -0.08818 38 3PY -0.05832 0.20418 -0.38894 39 3PZ 0.03322 -0.01250 0.00843 40 4XX -1.34227 -0.29565 -1.44374 41 4YY -1.18796 -0.22554 -1.67819 42 4ZZ -1.18063 -0.19352 -1.19451 43 4XY 0.00521 -0.00649 -0.07171 44 4XZ 0.02116 -0.00315 0.03006 45 4YZ -0.01002 0.00646 0.00992 46 4 H 1S 0.04410 0.11004 0.00000 47 2S 0.05755 -0.50536 0.00000 48 5 H 1S 0.20180 -0.00023 -0.14232 49 2S -0.25717 -0.16100 0.31130 50 6 H 1S 0.20180 -0.00023 0.14232 51 2S -0.25717 -0.16100 -0.31130 52 7 H 1S 0.08880 0.08951 0.00000 53 2S 0.12260 -0.55726 0.00000 54 8 O 1S -0.13342 0.08037 0.05855 55 2S -0.21210 -0.05053 -0.05031 56 2PX -0.04717 0.02174 -0.05286 57 2PY 0.03993 -0.07439 -0.05501 58 2PZ -0.01450 0.01534 0.01405 59 3S 1.81020 -0.90415 -0.59503 60 3PX -0.17639 0.04238 -0.28502 61 3PY -0.43632 -0.11234 0.01750 62 3PZ 0.11143 0.00717 -0.00673 63 4XX -0.22152 0.37350 0.46181 64 4YY -0.41735 0.50547 0.22243 65 4ZZ -0.50738 0.18965 0.12067 66 4XY 0.09027 -0.17530 0.14757 67 4XZ -0.03625 0.02682 -0.04939 68 4YZ -0.04459 -0.06163 -0.00910 69 9 O 1S -0.13342 0.08037 -0.05855 70 2S -0.21210 -0.05053 0.05031 71 2PX -0.04717 0.02174 0.05286 72 2PY -0.03993 0.07439 -0.05501 73 2PZ -0.01450 0.01534 -0.01405 74 3S 1.81020 -0.90415 0.59503 75 3PX -0.17639 0.04238 0.28502 76 3PY 0.43632 0.11234 0.01750 77 3PZ 0.11143 0.00717 0.00673 78 4XX -0.22152 0.37350 -0.46181 79 4YY -0.41735 0.50547 -0.22243 80 4ZZ -0.50738 0.18965 -0.12067 81 4XY -0.09027 0.17530 0.14757 82 4XZ -0.03625 0.02682 0.04939 83 4YZ 0.04459 0.06163 -0.00910 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06519 0.34358 3 2PX -0.02073 0.03589 0.38764 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ -0.00528 0.00666 -0.02348 0.00000 0.46470 6 3S -0.14971 0.25932 0.06773 0.00000 0.03039 7 3PX -0.01429 0.03013 0.13921 0.00000 -0.01596 8 3PY 0.00000 0.00000 0.00000 0.07117 0.00000 9 3PZ -0.00789 0.01367 -0.01010 0.00000 0.15647 10 4XX -0.01734 -0.00056 -0.00110 0.00000 -0.01088 11 4YY -0.01310 -0.01013 -0.02192 0.00000 -0.00530 12 4ZZ -0.01816 0.00041 0.02005 0.00000 0.01546 13 4XY 0.00000 0.00000 0.00000 -0.02831 0.00000 14 4XZ 0.00066 -0.00161 -0.01338 0.00000 0.02170 15 4YZ 0.00000 0.00000 0.00000 -0.00683 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 0.00501 -0.00137 18 2PX 0.00851 -0.02091 0.03445 0.04662 -0.00040 19 2PY 0.00828 -0.02893 0.01975 -0.01977 0.00619 20 2PZ 0.00268 -0.01046 -0.00409 -0.01281 -0.02155 21 3S 0.00826 -0.01780 0.06518 -0.01854 0.00234 22 3PX 0.00494 -0.00564 0.02251 0.03775 0.00038 23 3PY 0.00516 -0.00982 -0.00656 -0.03199 0.00288 24 3PZ 0.00267 -0.00905 0.00059 -0.00751 -0.01456 25 4XX -0.00113 0.00352 -0.01016 -0.00338 -0.00146 26 4YY 0.00098 -0.00231 0.00419 0.00330 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 -0.00116 0.00041 28 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00169 29 4XZ -0.00038 0.00096 -0.00070 -0.00172 0.00014 30 4YZ 0.00039 -0.00111 0.00072 0.00181 0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 32 2S 0.00706 -0.02042 0.03601 -0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 -0.04662 -0.00040 34 2PY -0.00828 0.02893 -0.01975 -0.01977 -0.00619 35 2PZ 0.00268 -0.01046 -0.00409 0.01281 -0.02155 36 3S 0.00826 -0.01780 0.06518 0.01854 0.00234 37 3PX 0.00494 -0.00564 0.02251 -0.03775 0.00038 38 3PY -0.00516 0.00982 0.00656 -0.03199 -0.00288 39 3PZ 0.00267 -0.00905 0.00059 0.00751 -0.01456 40 4XX -0.00113 0.00352 -0.01016 0.00338 -0.00146 41 4YY 0.00098 -0.00231 0.00419 -0.00330 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 0.00116 0.00041 43 4XY 0.00230 -0.00534 0.00822 -0.01137 0.00169 44 4XZ -0.00038 0.00096 -0.00070 0.00172 0.00014 45 4YZ -0.00039 0.00111 -0.00072 0.00181 -0.00069 46 4 H 1S -0.06062 0.12697 0.19518 0.00000 -0.20096 47 2S -0.01354 0.03919 0.14233 0.00000 -0.17474 48 5 H 1S -0.00780 0.02118 -0.02848 -0.02892 -0.00600 49 2S -0.00835 0.02530 -0.04797 -0.03137 -0.00561 50 6 H 1S -0.00780 0.02118 -0.02848 0.02892 -0.00600 51 2S -0.00835 0.02530 -0.04797 0.03137 -0.00561 52 7 H 1S -0.05907 0.12027 0.08048 0.00000 0.26392 53 2S -0.00934 0.02757 0.05209 0.00000 0.22874 54 8 O 1S 0.00339 -0.00165 0.02087 -0.02716 0.00444 55 2S -0.00618 0.00204 -0.05018 0.06506 -0.01115 56 2PX -0.03515 0.07154 -0.10562 0.18318 -0.02627 57 2PY 0.05883 -0.12963 0.19591 -0.21900 0.04732 58 2PZ -0.00886 0.02138 -0.02184 0.04215 -0.00362 59 3S 0.02074 -0.05295 -0.03952 0.03468 -0.00769 60 3PX -0.01063 0.02324 -0.05277 0.08128 -0.01302 61 3PY 0.03468 -0.07474 0.11426 -0.13334 0.03041 62 3PZ -0.00418 0.01143 -0.01052 0.02491 -0.02609 63 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 0.01065 -0.00399 65 4ZZ 0.00126 -0.00195 0.00294 -0.00194 0.00351 66 4XY 0.00457 -0.00865 0.00111 -0.00538 0.00178 67 4XZ -0.00079 0.00159 -0.00120 0.00116 0.00700 68 4YZ 0.00173 -0.00314 0.00359 -0.00383 -0.00656 69 9 O 1S 0.00339 -0.00165 0.02087 0.02716 0.00444 70 2S -0.00618 0.00204 -0.05018 -0.06506 -0.01115 71 2PX -0.03515 0.07154 -0.10562 -0.18318 -0.02627 72 2PY -0.05883 0.12963 -0.19591 -0.21900 -0.04732 73 2PZ -0.00886 0.02138 -0.02184 -0.04215 -0.00362 74 3S 0.02074 -0.05295 -0.03952 -0.03468 -0.00769 75 3PX -0.01063 0.02324 -0.05277 -0.08128 -0.01302 76 3PY -0.03468 0.07474 -0.11426 -0.13334 -0.03041 77 3PZ -0.00418 0.01143 -0.01052 -0.02491 -0.02609 78 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 -0.01065 -0.00399 80 4ZZ 0.00126 -0.00195 0.00294 0.00194 0.00351 81 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00178 82 4XZ -0.00079 0.00159 -0.00120 -0.00116 0.00700 83 4YZ -0.00173 0.00314 -0.00359 -0.00383 0.00656 6 7 8 9 10 6 3S 0.22947 7 3PX 0.02830 0.05581 8 3PY 0.00000 0.00000 0.02630 9 3PZ 0.01598 -0.00264 0.00000 0.06717 10 4XX -0.00029 0.00012 0.00000 -0.00279 0.00180 11 4YY -0.01282 -0.00711 0.00000 -0.00032 -0.00087 12 4ZZ 0.00588 0.00608 0.00000 0.00262 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00139 -0.00531 0.00000 0.00316 -0.00072 15 4YZ 0.00000 0.00000 -0.00062 0.00000 0.00000 16 2 C 1S 0.01107 -0.01058 -0.00195 -0.00071 -0.00191 17 2S -0.01447 0.01769 0.00542 0.00255 0.00471 18 2PX -0.03517 0.02063 0.04307 0.00455 0.01330 19 2PY -0.03990 0.01545 -0.00134 0.00913 -0.00172 20 2PZ -0.00634 -0.02573 -0.01080 -0.03206 0.00086 21 3S -0.00463 0.02365 -0.00614 0.00112 0.00097 22 3PX -0.00330 0.00727 0.01075 -0.00141 0.00389 23 3PY -0.01295 -0.00065 -0.00424 0.00171 -0.00044 24 3PZ -0.00623 -0.01562 -0.00586 -0.02683 0.00080 25 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 26 4YY -0.00129 0.00146 -0.00114 0.00030 -0.00028 27 4ZZ 0.00126 -0.00065 -0.00072 -0.00053 -0.00050 28 4XY 0.00577 -0.00362 -0.00529 -0.00102 0.00010 29 4XZ 0.00073 -0.00004 -0.00137 0.00325 0.00002 30 4YZ -0.00082 -0.00089 0.00108 -0.00206 0.00001 31 3 C 1S 0.01107 -0.01058 0.00195 -0.00071 -0.00191 32 2S -0.01447 0.01769 -0.00542 0.00255 0.00471 33 2PX -0.03517 0.02063 -0.04307 0.00455 0.01330 34 2PY 0.03990 -0.01545 -0.00134 -0.00913 0.00172 35 2PZ -0.00634 -0.02573 0.01080 -0.03206 0.00086 36 3S -0.00463 0.02365 0.00614 0.00112 0.00097 37 3PX -0.00330 0.00727 -0.01075 -0.00141 0.00389 38 3PY 0.01295 0.00065 -0.00424 -0.00171 0.00044 39 3PZ -0.00623 -0.01562 0.00586 -0.02683 0.00080 40 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 41 4YY -0.00129 0.00146 0.00114 0.00030 -0.00028 42 4ZZ 0.00126 -0.00065 0.00072 -0.00053 -0.00050 43 4XY -0.00577 0.00362 -0.00529 0.00102 -0.00010 44 4XZ 0.00073 -0.00004 0.00137 0.00325 0.00002 45 4YZ 0.00082 0.00089 0.00108 0.00206 -0.00001 46 4 H 1S 0.10592 0.07977 0.00000 -0.05498 0.00644 47 2S 0.03160 0.05809 0.00000 -0.03762 0.00675 48 5 H 1S 0.03143 -0.01564 -0.02264 -0.00641 -0.00207 49 2S 0.03150 -0.02282 -0.02309 -0.00708 -0.00116 50 6 H 1S 0.03143 -0.01564 0.02264 -0.00641 -0.00207 51 2S 0.03150 -0.02282 0.02309 -0.00708 -0.00116 52 7 H 1S 0.11765 0.02792 0.00000 0.07743 -0.00624 53 2S 0.04037 0.01114 0.00000 0.04422 -0.00670 54 8 O 1S 0.02921 -0.00318 -0.00227 0.00071 0.00126 55 2S -0.07481 0.00752 0.00182 -0.00094 -0.00207 56 2PX 0.03970 -0.03697 0.07653 -0.00558 -0.01448 57 2PY -0.09517 0.06673 -0.01757 0.01567 -0.01156 58 2PZ 0.00883 0.00035 0.02464 0.07506 0.00466 59 3S -0.13194 0.01432 -0.00676 0.00018 -0.00786 60 3PX 0.00655 -0.01760 0.03769 -0.00105 -0.00804 61 3PY -0.05541 0.03857 -0.00739 0.01004 -0.00725 62 3PZ 0.00205 0.00470 0.01588 0.04847 0.00346 63 4XX 0.00092 0.00418 -0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 0.00104 -0.00120 0.00088 65 4ZZ 0.00054 0.00008 0.00060 0.00148 -0.00020 66 4XY -0.00620 0.00024 -0.00316 0.00047 0.00086 67 4XZ 0.00145 0.00000 0.00027 0.00182 -0.00043 68 4YZ -0.00210 0.00117 -0.00111 -0.00503 -0.00014 69 9 O 1S 0.02921 -0.00318 0.00227 0.00071 0.00126 70 2S -0.07481 0.00752 -0.00182 -0.00094 -0.00207 71 2PX 0.03970 -0.03697 -0.07652 -0.00558 -0.01448 72 2PY 0.09517 -0.06673 -0.01757 -0.01567 0.01156 73 2PZ 0.00883 0.00035 -0.02464 0.07506 0.00466 74 3S -0.13194 0.01432 0.00676 0.00018 -0.00786 75 3PX 0.00655 -0.01760 -0.03769 -0.00105 -0.00804 76 3PY 0.05541 -0.03857 -0.00739 -0.01004 0.00725 77 3PZ 0.00205 0.00470 -0.01588 0.04847 0.00346 78 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 79 4YY 0.00969 -0.00508 -0.00104 -0.00120 0.00088 80 4ZZ 0.00054 0.00008 -0.00060 0.00148 -0.00020 81 4XY 0.00620 -0.00024 -0.00316 -0.00047 -0.00086 82 4XZ 0.00145 0.00000 -0.00027 0.00182 -0.00043 83 4YZ 0.00210 -0.00117 -0.00111 0.00503 0.00014 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00233 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00072 -0.00091 0.00089 0.00029 17 2S -0.00467 0.00132 0.00206 -0.00221 -0.00064 18 2PX -0.01094 0.00236 0.00435 -0.00186 -0.00249 19 2PY 0.00484 -0.00217 0.00156 -0.00051 0.00113 20 2PZ -0.00080 0.00202 0.00085 -0.00057 -0.00623 21 3S -0.00409 0.00320 0.00144 -0.00268 -0.00056 22 3PX -0.00505 0.00212 -0.00332 -0.00049 -0.00233 23 3PY 0.00164 -0.00089 0.00319 0.00067 0.00084 24 3PZ -0.00169 0.00252 0.00096 0.00146 -0.00478 25 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 26 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 27 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 28 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 29 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 30 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 31 3 C 1S 0.00221 -0.00072 0.00091 0.00089 -0.00029 32 2S -0.00467 0.00132 -0.00206 -0.00221 0.00064 33 2PX -0.01094 0.00236 -0.00435 -0.00186 0.00249 34 2PY -0.00484 0.00217 0.00156 0.00051 0.00113 35 2PZ -0.00080 0.00202 -0.00085 -0.00057 0.00623 36 3S -0.00409 0.00320 -0.00144 -0.00268 0.00056 37 3PX -0.00505 0.00212 0.00332 -0.00049 0.00233 38 3PY -0.00164 0.00089 0.00319 -0.00067 0.00084 39 3PZ -0.00169 0.00252 -0.00096 0.00146 0.00478 40 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 41 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 42 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 43 4XY 0.00008 0.00028 0.00030 -0.00028 0.00045 44 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 45 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 46 4 H 1S -0.01159 0.00169 0.00000 -0.01877 0.00000 47 2S -0.00587 -0.00205 0.00000 -0.01930 0.00000 48 5 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00097 49 2S 0.00054 -0.00102 -0.00088 0.00197 0.00104 50 6 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00097 51 2S 0.00054 -0.00102 0.00088 0.00197 -0.00104 52 7 H 1S -0.01331 0.01627 0.00000 0.01368 0.00000 53 2S -0.01054 0.01654 0.00000 0.01871 0.00000 54 8 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 55 2S 0.01480 -0.00725 -0.01358 0.00253 -0.00433 56 2PX 0.02033 -0.01002 -0.00839 0.00189 -0.00578 57 2PY 0.00413 0.00877 0.02800 -0.00550 0.00785 58 2PZ 0.00880 -0.01431 -0.00629 -0.02441 0.02266 59 3S 0.02306 -0.00861 -0.01105 0.00281 -0.00530 60 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00292 61 3PY 0.00290 0.00507 0.01768 -0.00319 0.00526 62 3PZ 0.00702 -0.01125 -0.00400 -0.01882 0.01591 63 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 64 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 65 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 66 4XY -0.00081 0.00028 0.00003 0.00007 0.00019 67 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 68 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 69 9 O 1S -0.00618 0.00330 -0.00569 -0.00110 -0.00185 70 2S 0.01480 -0.00725 0.01358 0.00253 0.00433 71 2PX 0.02033 -0.01002 0.00839 0.00189 0.00578 72 2PY -0.00413 -0.00877 0.02800 0.00550 0.00785 73 2PZ 0.00880 -0.01431 0.00629 -0.02441 -0.02266 74 3S 0.02306 -0.00861 0.01105 0.00281 0.00530 75 3PX 0.01197 -0.00569 0.00266 0.00045 0.00292 76 3PY -0.00290 -0.00507 0.01768 0.00319 0.00527 77 3PZ 0.00702 -0.01125 0.00400 -0.01882 -0.01591 78 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 79 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 80 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 81 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 82 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 83 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06551 0.33413 18 2PX 0.01796 -0.02991 0.34509 19 2PY -0.00897 0.01672 0.04494 0.43262 20 2PZ -0.00149 -0.00112 0.00767 -0.00795 0.39378 21 3S -0.14346 0.24646 -0.07192 -0.00074 0.01361 22 3PX 0.02261 -0.04538 0.08556 0.01350 0.02340 23 3PY -0.00321 -0.00028 0.01655 0.10210 -0.00284 24 3PZ -0.00272 0.00244 0.01766 -0.00719 0.26150 25 4XX -0.01799 -0.00061 0.01474 -0.02038 -0.00185 26 4YY -0.01931 0.00147 -0.01021 0.00875 0.00067 27 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 28 4XY -0.00388 0.00796 -0.02027 -0.00409 0.00237 29 4XZ 0.00040 -0.00094 -0.00206 0.00211 0.00148 30 4YZ -0.00003 -0.00015 0.00268 -0.00019 0.01471 31 3 C 1S 0.02194 -0.04474 0.00119 -0.08894 -0.00123 32 2S -0.04474 0.08335 -0.00237 0.18003 -0.00013 33 2PX 0.00119 -0.00237 0.04666 -0.01470 0.02226 34 2PY 0.08894 -0.18003 0.01470 -0.31199 0.00210 35 2PZ -0.00123 -0.00013 0.02226 -0.00210 0.33229 36 3S -0.00708 0.02925 0.01260 0.14211 0.00785 37 3PX -0.00624 0.01273 0.03364 -0.02609 0.01566 38 3PY 0.00862 -0.02508 0.00185 -0.07241 0.00055 39 3PZ -0.00035 -0.00172 0.01423 -0.00156 0.21632 40 4XX 0.00468 -0.01083 -0.00112 -0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 0.00658 -0.00098 42 4ZZ 0.00214 -0.00454 -0.00053 -0.00688 0.00125 43 4XY -0.00074 0.00196 -0.00982 -0.00453 -0.00152 44 4XZ -0.00033 0.00105 -0.00028 0.00151 -0.00580 45 4YZ 0.00012 0.00012 -0.00092 0.00063 -0.01971 46 4 H 1S -0.00637 0.01668 0.02716 -0.00755 -0.00318 47 2S -0.00731 0.02014 0.03735 0.00283 -0.00713 48 5 H 1S -0.06804 0.13463 -0.18506 -0.18497 0.00944 49 2S -0.01827 0.04265 -0.14259 -0.15532 0.01132 50 6 H 1S 0.01715 -0.03813 0.00481 -0.04710 -0.00032 51 2S 0.01905 -0.04045 0.02246 -0.07997 0.00104 52 7 H 1S -0.00125 0.00000 0.00601 -0.00572 0.00324 53 2S -0.00063 -0.00204 0.00790 -0.00189 0.04952 54 8 O 1S -0.00192 0.00452 0.00972 0.00265 -0.00195 55 2S 0.00765 -0.01533 -0.02112 -0.01992 0.00658 56 2PX -0.00786 0.01803 -0.01623 0.05796 -0.00183 57 2PY -0.02367 0.05758 0.02617 0.05324 -0.01260 58 2PZ 0.00161 0.00348 -0.01357 0.00169 -0.15704 59 3S -0.00187 -0.00231 -0.06458 0.02653 -0.00050 60 3PX -0.00539 0.01091 -0.00574 0.03674 -0.00409 61 3PY -0.01492 0.03902 0.02369 0.03409 -0.00405 62 3PZ 0.00024 0.00394 -0.01574 0.00405 -0.14574 63 4XX 0.00061 -0.00030 0.00242 -0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 -0.00246 0.00063 65 4ZZ 0.00096 -0.00114 0.00081 -0.00427 0.00071 66 4XY -0.00136 0.00306 0.00176 0.00722 -0.00023 67 4XZ 0.00007 -0.00027 -0.00097 -0.00003 -0.00713 68 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 69 9 O 1S 0.00611 -0.00660 -0.03517 0.00966 0.00569 70 2S -0.00891 0.00820 0.08213 -0.03317 -0.01018 71 2PX 0.06664 -0.14004 -0.30554 0.13749 0.02709 72 2PY -0.02579 0.05563 0.11872 -0.04154 -0.02529 73 2PZ -0.00775 0.02004 0.03999 -0.01400 0.05513 74 3S 0.00031 -0.01721 0.06248 0.03322 -0.03263 75 3PX 0.03485 -0.07037 -0.16401 0.07367 0.00875 76 3PY -0.02167 0.04315 0.08250 -0.03044 -0.02611 77 3PZ -0.00575 0.01416 0.02517 -0.00615 0.00172 78 4XX -0.00580 0.00979 0.00090 -0.00909 -0.00114 79 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00148 80 4ZZ 0.00320 -0.00452 -0.00369 -0.00310 0.00459 81 4XY 0.00591 -0.01115 -0.01652 -0.00407 0.00176 82 4XZ 0.00153 -0.00275 -0.00405 0.00161 -0.01062 83 4YZ -0.00098 0.00165 0.00329 -0.00021 0.00627 21 22 23 24 25 21 3S 0.22596 22 3PX -0.04318 0.03686 23 3PY 0.00827 0.00129 0.03361 24 3PZ 0.00937 0.01858 -0.00180 0.17721 25 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 26 4YY 0.00264 -0.00089 0.00053 -0.00012 -0.00118 27 4ZZ -0.01109 0.00137 0.00080 -0.00011 -0.00025 28 4XY 0.01091 -0.00545 0.00062 0.00089 -0.00054 29 4XZ -0.00011 -0.00009 0.00026 -0.00028 -0.00013 30 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 31 3 C 1S -0.00708 -0.00624 -0.00862 -0.00035 0.00468 32 2S 0.02925 0.01273 0.02508 -0.00172 -0.01083 33 2PX 0.01260 0.03364 -0.00185 0.01423 -0.00112 34 2PY -0.14211 0.02609 -0.07241 0.00156 0.01629 35 2PZ 0.00785 0.01566 -0.00055 0.21632 -0.00083 36 3S -0.02412 0.01494 0.00792 0.00446 -0.00910 37 3PX 0.01494 0.00576 -0.00131 0.01187 0.00268 38 3PY -0.00792 0.00131 -0.00936 0.00007 0.00440 39 3PZ 0.00446 0.01187 -0.00007 0.14316 -0.00098 40 4XX -0.00910 0.00268 -0.00440 -0.00098 0.00072 41 4YY 0.00795 -0.00219 0.00223 -0.00053 0.00002 42 4ZZ -0.00198 -0.00078 -0.00104 0.00114 0.00035 43 4XY 0.00791 -0.00270 0.00052 -0.00156 -0.00046 44 4XZ 0.00048 -0.00142 0.00015 -0.00557 0.00009 45 4YZ -0.00092 -0.00156 -0.00003 -0.01373 0.00011 46 4 H 1S 0.02429 0.01268 -0.00911 -0.00479 -0.00149 47 2S 0.02235 0.01229 -0.00533 -0.01182 -0.00075 48 5 H 1S 0.12985 -0.06121 -0.04498 0.00256 0.00216 49 2S 0.05339 -0.03818 -0.03598 0.00430 0.00209 50 6 H 1S -0.05922 0.00668 -0.01968 0.00041 0.00403 51 2S -0.05452 0.00654 -0.02210 0.00282 0.00711 52 7 H 1S 0.00865 0.00750 -0.00279 0.00842 -0.00199 53 2S 0.00710 0.01017 0.00073 0.04662 -0.00285 54 8 O 1S -0.02146 -0.00022 -0.00891 -0.00118 0.00009 55 2S 0.04447 0.00531 0.01701 0.00380 0.00020 56 2PX 0.01080 -0.03205 0.01529 -0.00243 0.00109 57 2PY 0.12569 -0.04148 0.05994 -0.00856 0.00113 58 2PZ -0.00716 -0.02503 -0.00760 -0.14791 0.00221 59 3S 0.08004 -0.01529 0.03731 -0.00149 -0.00362 60 3PX 0.00820 -0.01905 0.01136 -0.00374 0.00084 61 3PY 0.08180 -0.02616 0.03978 -0.00284 0.00147 62 3PZ -0.00373 -0.02147 -0.00453 -0.12789 0.00143 63 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 64 4YY -0.00736 0.00217 -0.00281 0.00058 0.00029 65 4ZZ -0.00096 -0.00066 -0.00103 0.00004 0.00025 66 4XY 0.00089 0.00197 0.00101 -0.00006 -0.00057 67 4XZ -0.00022 -0.00058 0.00016 -0.00400 0.00001 68 4YZ 0.00100 0.00040 0.00059 0.00299 -0.00002 69 9 O 1S 0.02916 0.00816 0.01334 0.00121 -0.00605 70 2S -0.07843 -0.02319 -0.02892 -0.00026 0.01466 71 2PX -0.07314 -0.07347 0.03693 0.00128 -0.01743 72 2PY 0.05302 -0.01569 0.04863 -0.01043 0.02262 73 2PZ 0.01417 0.01109 -0.00651 0.01372 0.00632 74 3S -0.10734 -0.03074 -0.02226 -0.01648 0.00965 75 3PX -0.03670 -0.03905 0.01741 -0.00383 -0.00985 76 3PY 0.04145 -0.01001 0.03082 -0.01288 0.01477 77 3PZ 0.00909 0.00548 -0.00432 -0.01542 0.00425 78 4XX 0.00788 -0.00062 -0.00289 -0.00053 0.00032 79 4YY 0.00071 -0.00021 0.00304 -0.00069 0.00123 80 4ZZ -0.00101 0.00112 -0.00077 0.00258 -0.00041 81 4XY -0.00683 -0.00325 -0.00156 0.00030 -0.00054 82 4XZ -0.00198 -0.00140 0.00057 -0.00682 -0.00023 83 4YZ 0.00111 0.00045 0.00030 0.00329 0.00047 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY 0.00033 -0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ -0.00011 0.00010 -0.00005 -0.00070 0.00115 31 3 C 1S -0.00538 0.00214 0.00074 -0.00033 -0.00012 32 2S 0.01022 -0.00454 -0.00196 0.00105 -0.00012 33 2PX 0.00200 -0.00053 0.00982 -0.00028 0.00092 34 2PY -0.00658 0.00688 -0.00453 -0.00151 0.00063 35 2PZ -0.00098 0.00125 0.00152 -0.00580 0.01971 36 3S 0.00795 -0.00198 -0.00791 0.00048 0.00092 37 3PX -0.00219 -0.00078 0.00270 -0.00142 0.00156 38 3PY -0.00223 0.00104 0.00052 -0.00015 -0.00003 39 3PZ -0.00053 0.00114 0.00156 -0.00557 0.01373 40 4XX 0.00002 0.00035 0.00046 0.00009 -0.00011 41 4YY -0.00014 -0.00047 -0.00027 -0.00002 0.00002 42 4ZZ -0.00047 0.00029 -0.00009 -0.00006 0.00002 43 4XY 0.00027 0.00009 0.00120 0.00008 -0.00014 44 4XZ -0.00002 -0.00006 -0.00008 0.00036 -0.00010 45 4YZ -0.00002 -0.00002 -0.00014 0.00010 -0.00073 46 4 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00142 47 2S 0.00107 -0.00173 -0.00263 0.00453 -0.00236 48 5 H 1S 0.00163 -0.00582 0.01626 -0.00041 -0.00083 49 2S 0.00074 -0.00141 0.01327 -0.00038 -0.00055 50 6 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 51 2S -0.00316 0.00088 -0.00587 -0.00112 0.00067 52 7 H 1S -0.00020 0.00082 -0.00030 -0.00329 0.00239 53 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 54 8 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 55 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 56 2PX -0.00431 -0.00008 -0.01026 0.00046 0.00065 57 2PY -0.00626 -0.00021 -0.00509 -0.00074 0.00117 58 2PZ 0.00112 -0.00039 0.00097 0.00579 -0.00053 59 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 60 3PX -0.00238 -0.00018 -0.00607 0.00078 -0.00008 61 3PY -0.00471 -0.00027 -0.00319 -0.00082 0.00127 62 3PZ 0.00100 -0.00038 0.00066 0.00472 -0.00239 63 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 64 4YY 0.00008 -0.00007 0.00052 0.00002 -0.00008 65 4ZZ -0.00026 0.00009 -0.00019 -0.00007 0.00022 66 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 67 4XZ -0.00007 0.00001 -0.00016 -0.00001 -0.00044 68 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 69 9 O 1S 0.00208 0.00209 0.00677 0.00132 -0.00078 70 2S -0.00472 -0.00426 -0.01542 -0.00293 0.00186 71 2PX 0.00953 0.01155 0.01842 0.00532 -0.00271 72 2PY -0.01696 -0.00383 0.01485 -0.00381 0.00022 73 2PZ 0.00089 -0.00638 -0.00471 0.03070 -0.01770 74 3S -0.00175 -0.00242 -0.02188 -0.00336 0.00202 75 3PX 0.00572 0.00585 0.00873 0.00302 -0.00158 76 3PY -0.01111 -0.00280 0.00860 -0.00285 0.00010 77 3PZ 0.00088 -0.00454 -0.00387 0.02205 -0.01429 78 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 79 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 80 4ZZ 0.00022 0.00027 0.00012 0.00044 -0.00010 81 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 82 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 83 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06551 0.33413 33 2PX 0.01796 -0.02991 0.34509 34 2PY 0.00897 -0.01672 -0.04494 0.43262 35 2PZ -0.00149 -0.00112 0.00767 0.00795 0.39378 36 3S -0.14346 0.24646 -0.07192 0.00074 0.01361 37 3PX 0.02261 -0.04538 0.08556 -0.01350 0.02340 38 3PY 0.00321 0.00028 -0.01655 0.10210 0.00284 39 3PZ -0.00272 0.00244 0.01766 0.00719 0.26150 40 4XX -0.01799 -0.00061 0.01474 0.02038 -0.00185 41 4YY -0.01931 0.00147 -0.01021 -0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 -0.00127 0.00018 43 4XY 0.00388 -0.00796 0.02027 -0.00409 -0.00237 44 4XZ 0.00040 -0.00094 -0.00206 -0.00211 0.00148 45 4YZ 0.00003 0.00015 -0.00268 -0.00019 -0.01471 46 4 H 1S -0.00637 0.01668 0.02716 0.00755 -0.00318 47 2S -0.00731 0.02014 0.03735 -0.00283 -0.00713 48 5 H 1S 0.01715 -0.03813 0.00481 0.04710 -0.00032 49 2S 0.01905 -0.04045 0.02246 0.07997 0.00104 50 6 H 1S -0.06804 0.13463 -0.18506 0.18497 0.00944 51 2S -0.01827 0.04265 -0.14259 0.15532 0.01132 52 7 H 1S -0.00125 0.00000 0.00601 0.00572 0.00324 53 2S -0.00063 -0.00204 0.00790 0.00189 0.04952 54 8 O 1S 0.00611 -0.00660 -0.03517 -0.00966 0.00569 55 2S -0.00891 0.00820 0.08213 0.03317 -0.01018 56 2PX 0.06664 -0.14004 -0.30554 -0.13749 0.02709 57 2PY 0.02579 -0.05563 -0.11872 -0.04154 0.02529 58 2PZ -0.00775 0.02004 0.03999 0.01400 0.05513 59 3S 0.00031 -0.01721 0.06248 -0.03322 -0.03263 60 3PX 0.03485 -0.07037 -0.16401 -0.07367 0.00875 61 3PY 0.02167 -0.04315 -0.08250 -0.03044 0.02611 62 3PZ -0.00575 0.01416 0.02517 0.00615 0.00172 63 4XX -0.00580 0.00979 0.00090 0.00909 -0.00114 64 4YY -0.00042 0.00095 0.00639 0.00054 -0.00148 65 4ZZ 0.00320 -0.00452 -0.00369 0.00310 0.00459 66 4XY -0.00591 0.01115 0.01652 -0.00407 -0.00176 67 4XZ 0.00153 -0.00275 -0.00405 -0.00161 -0.01062 68 4YZ 0.00098 -0.00165 -0.00329 -0.00021 -0.00627 69 9 O 1S -0.00192 0.00452 0.00972 -0.00265 -0.00195 70 2S 0.00765 -0.01533 -0.02112 0.01992 0.00658 71 2PX -0.00786 0.01803 -0.01623 -0.05796 -0.00183 72 2PY 0.02367 -0.05758 -0.02617 0.05324 0.01260 73 2PZ 0.00161 0.00348 -0.01357 -0.00169 -0.15704 74 3S -0.00187 -0.00231 -0.06458 -0.02653 -0.00050 75 3PX -0.00539 0.01091 -0.00574 -0.03674 -0.00409 76 3PY 0.01492 -0.03902 -0.02369 0.03409 0.00405 77 3PZ 0.00024 0.00394 -0.01574 -0.00405 -0.14574 78 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 79 4YY 0.00130 -0.00245 0.00073 0.00246 0.00063 80 4ZZ 0.00096 -0.00114 0.00081 0.00427 0.00071 81 4XY 0.00136 -0.00306 -0.00176 0.00722 0.00023 82 4XZ 0.00007 -0.00027 -0.00097 0.00003 -0.00713 83 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 36 37 38 39 40 36 3S 0.22596 37 3PX -0.04318 0.03686 38 3PY -0.00827 -0.00129 0.03361 39 3PZ 0.00937 0.01858 0.00180 0.17721 40 4XX -0.00289 0.00098 0.00353 -0.00062 0.00269 41 4YY 0.00264 -0.00089 -0.00053 -0.00012 -0.00118 42 4ZZ -0.01109 0.00137 -0.00080 -0.00011 -0.00025 43 4XY -0.01091 0.00545 0.00062 -0.00089 0.00054 44 4XZ -0.00011 -0.00009 -0.00026 -0.00028 -0.00013 45 4YZ 0.00013 -0.00117 -0.00009 -0.01008 0.00003 46 4 H 1S 0.02429 0.01268 0.00911 -0.00479 -0.00149 47 2S 0.02235 0.01229 0.00533 -0.01182 -0.00075 48 5 H 1S -0.05922 0.00668 0.01968 0.00041 0.00403 49 2S -0.05452 0.00654 0.02210 0.00282 0.00711 50 6 H 1S 0.12985 -0.06121 0.04498 0.00256 0.00216 51 2S 0.05339 -0.03818 0.03598 0.00430 0.00209 52 7 H 1S 0.00865 0.00750 0.00279 0.00842 -0.00199 53 2S 0.00710 0.01017 -0.00073 0.04662 -0.00285 54 8 O 1S 0.02916 0.00816 -0.01334 0.00121 -0.00605 55 2S -0.07843 -0.02319 0.02892 -0.00026 0.01466 56 2PX -0.07314 -0.07347 -0.03693 0.00128 -0.01743 57 2PY -0.05302 0.01569 0.04863 0.01043 -0.02262 58 2PZ 0.01417 0.01109 0.00651 0.01372 0.00632 59 3S -0.10734 -0.03074 0.02226 -0.01648 0.00965 60 3PX -0.03670 -0.03905 -0.01741 -0.00383 -0.00985 61 3PY -0.04145 0.01001 0.03082 0.01288 -0.01477 62 3PZ 0.00909 0.00548 0.00432 -0.01542 0.00425 63 4XX 0.00788 -0.00062 0.00289 -0.00053 0.00032 64 4YY 0.00071 -0.00021 -0.00304 -0.00069 0.00123 65 4ZZ -0.00101 0.00112 0.00077 0.00258 -0.00041 66 4XY 0.00683 0.00325 -0.00156 -0.00030 0.00054 67 4XZ -0.00198 -0.00140 -0.00057 -0.00682 -0.00023 68 4YZ -0.00111 -0.00045 0.00030 -0.00329 -0.00047 69 9 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 70 2S 0.04447 0.00531 -0.01701 0.00380 0.00020 71 2PX 0.01080 -0.03205 -0.01529 -0.00243 0.00109 72 2PY -0.12569 0.04148 0.05994 0.00856 -0.00113 73 2PZ -0.00716 -0.02503 0.00760 -0.14791 0.00221 74 3S 0.08004 -0.01529 -0.03731 -0.00149 -0.00362 75 3PX 0.00820 -0.01905 -0.01136 -0.00374 0.00084 76 3PY -0.08180 0.02616 0.03978 0.00284 -0.00147 77 3PZ -0.00373 -0.02147 0.00453 -0.12789 0.00143 78 4XX 0.00001 0.00171 0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 0.00281 0.00058 0.00029 80 4ZZ -0.00096 -0.00066 0.00103 0.00004 0.00025 81 4XY -0.00089 -0.00197 0.00101 0.00006 0.00057 82 4XZ -0.00022 -0.00058 -0.00016 -0.00400 0.00001 83 4YZ -0.00100 -0.00040 0.00059 -0.00299 0.00002 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY -0.00033 0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ 0.00011 -0.00010 -0.00005 0.00070 0.00115 46 4 H 1S 0.00079 -0.00099 0.00137 0.00210 0.00142 47 2S 0.00107 -0.00173 0.00263 0.00453 0.00236 48 5 H 1S -0.00021 0.00083 0.00768 -0.00041 -0.00039 49 2S -0.00316 0.00088 0.00587 -0.00112 -0.00067 50 6 H 1S 0.00163 -0.00582 -0.01626 -0.00041 0.00083 51 2S 0.00074 -0.00141 -0.01327 -0.00038 0.00055 52 7 H 1S -0.00020 0.00082 0.00030 -0.00329 -0.00239 53 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 54 8 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 55 2S -0.00472 -0.00426 0.01542 -0.00293 -0.00186 56 2PX 0.00953 0.01155 -0.01842 0.00532 0.00271 57 2PY 0.01696 0.00383 0.01485 0.00381 0.00022 58 2PZ 0.00089 -0.00638 0.00471 0.03070 0.01770 59 3S -0.00175 -0.00242 0.02188 -0.00336 -0.00202 60 3PX 0.00572 0.00585 -0.00873 0.00302 0.00158 61 3PY 0.01111 0.00280 0.00860 0.00285 0.00010 62 3PZ 0.00088 -0.00454 0.00387 0.02205 0.01429 63 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 64 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 65 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 66 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 67 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 68 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 69 9 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 70 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 71 2PX -0.00431 -0.00008 0.01026 0.00046 -0.00065 72 2PY 0.00626 0.00021 -0.00509 0.00074 0.00117 73 2PZ 0.00112 -0.00039 -0.00097 0.00579 0.00053 74 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 75 3PX -0.00238 -0.00018 0.00607 0.00078 0.00008 76 3PY 0.00471 0.00027 -0.00319 0.00082 0.00127 77 3PZ 0.00100 -0.00038 -0.00066 0.00472 0.00239 78 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 79 4YY 0.00008 -0.00007 -0.00052 0.00002 0.00008 80 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 81 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 82 4XZ -0.00007 0.00001 0.00016 -0.00001 0.00044 83 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.16722 0.15021 48 5 H 1S -0.00612 -0.01412 0.21353 49 2S -0.01340 -0.02070 0.14953 0.11909 50 6 H 1S -0.00612 -0.01412 -0.00652 0.00100 0.21353 51 2S -0.01340 -0.02070 0.00100 0.00836 0.14953 52 7 H 1S -0.04236 -0.07853 -0.00161 -0.00186 -0.00161 53 2S -0.08506 -0.11076 -0.00437 -0.00252 -0.00437 54 8 O 1S 0.01105 0.00665 -0.00350 -0.00278 0.01455 55 2S -0.02533 -0.01464 0.01121 0.01116 -0.03121 56 2PX -0.03343 -0.04310 -0.03045 -0.05175 0.04062 57 2PY 0.01498 0.03400 -0.02439 -0.05728 -0.02130 58 2PZ 0.05531 0.11497 0.00452 -0.00341 -0.00834 59 3S -0.04881 -0.02422 0.01225 0.00158 -0.06993 60 3PX -0.02099 -0.02091 -0.01999 -0.03195 0.02139 61 3PY 0.00732 0.01859 -0.01723 -0.03817 -0.01343 62 3PZ 0.05073 0.09337 0.00422 -0.00266 -0.00780 63 4XX 0.00591 0.00479 -0.00093 -0.00081 0.00635 64 4YY -0.00015 -0.00241 0.00113 0.00331 0.00043 65 4ZZ -0.00036 0.00039 0.00052 0.00012 0.00094 66 4XY -0.00197 0.00031 -0.00130 -0.00025 -0.00474 67 4XZ -0.00390 -0.00468 -0.00012 -0.00026 -0.00001 68 4YZ 0.00103 -0.00137 -0.00027 -0.00029 0.00047 69 9 O 1S 0.01105 0.00665 0.01455 0.01801 -0.00350 70 2S -0.02533 -0.01464 -0.03121 -0.03791 0.01121 71 2PX -0.03343 -0.04310 0.04062 0.06394 -0.03045 72 2PY -0.01498 -0.03400 0.02130 0.02870 0.02439 73 2PZ 0.05531 0.11497 -0.00834 -0.01596 0.00452 74 3S -0.04881 -0.02422 -0.06993 -0.07380 0.01225 75 3PX -0.02099 -0.02091 0.02139 0.03154 -0.01999 76 3PY -0.00732 -0.01859 0.01343 0.01521 0.01723 77 3PZ 0.05073 0.09337 -0.00780 -0.01389 0.00422 78 4XX 0.00591 0.00479 0.00635 0.00266 -0.00093 79 4YY -0.00015 -0.00241 0.00043 0.00208 0.00113 80 4ZZ -0.00036 0.00039 0.00094 0.00161 0.00052 81 4XY 0.00197 -0.00031 0.00474 0.00587 0.00130 82 4XZ -0.00390 -0.00468 -0.00001 0.00056 -0.00012 83 4YZ -0.00103 0.00137 -0.00047 -0.00071 0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.00186 0.22357 53 2S -0.00252 0.18666 0.20442 54 8 O 1S 0.01801 0.00816 0.00143 2.07554 55 2S -0.03791 -0.01981 -0.00456 -0.17846 0.50669 56 2PX 0.06394 -0.02569 -0.03389 -0.01325 0.02539 57 2PY -0.02870 0.01327 0.03191 -0.03971 0.07607 58 2PZ -0.01596 -0.08131 -0.18467 0.00787 -0.01378 59 3S -0.07380 -0.03847 -0.00766 -0.24225 0.58774 60 3PX 0.03154 -0.01964 -0.02237 -0.01153 0.02256 61 3PY -0.01521 0.00927 0.02028 -0.02601 0.05075 62 3PZ -0.01389 -0.07450 -0.15054 0.00534 -0.00978 63 4XX 0.00266 0.00162 0.00078 -0.01783 0.00300 64 4YY 0.00208 -0.00024 -0.00245 -0.01287 -0.00769 65 4ZZ 0.00161 0.00131 0.00064 -0.01142 -0.01060 66 4XY -0.00587 -0.00089 0.00090 0.00205 -0.00455 67 4XZ 0.00056 0.00494 0.00462 -0.00032 0.00056 68 4YZ 0.00071 -0.00111 0.00340 0.00016 -0.00041 69 9 O 1S -0.00278 0.00816 0.00143 0.00085 -0.00178 70 2S 0.01116 -0.01981 -0.00456 -0.00178 0.00513 71 2PX -0.05175 -0.02569 -0.03389 -0.00955 0.01632 72 2PY 0.05728 -0.01327 -0.03191 0.01086 -0.02743 73 2PZ -0.00341 -0.08131 -0.18467 -0.00309 0.00751 74 3S 0.00158 -0.03847 -0.00766 -0.01180 0.02414 75 3PX -0.03195 -0.01964 -0.02237 -0.01123 0.02293 76 3PY 0.03817 -0.00927 -0.02028 0.00492 -0.01283 77 3PZ -0.00266 -0.07450 -0.15054 -0.00316 0.00692 78 4XX -0.00081 0.00162 0.00078 0.00021 -0.00029 79 4YY 0.00331 -0.00024 -0.00245 0.00039 -0.00120 80 4ZZ 0.00012 0.00131 0.00064 -0.00033 0.00113 81 4XY 0.00025 0.00089 -0.00090 -0.00116 0.00274 82 4XZ -0.00026 0.00494 0.00462 -0.00018 0.00020 83 4YZ 0.00029 0.00111 -0.00340 -0.00003 0.00004 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.04166 0.66473 58 2PZ 0.00409 0.02837 0.82408 59 3S 0.07487 0.20849 -0.04697 0.73077 60 3PX 0.27918 0.05403 0.00524 0.05754 0.14728 61 3PY 0.04618 0.42290 0.02586 0.13342 0.04401 62 3PZ 0.00286 0.02639 0.58893 -0.02842 0.00484 63 4XX -0.01160 0.00485 0.00003 0.00207 -0.00573 64 4YY 0.00065 -0.04119 -0.00256 -0.01654 -0.00180 65 4ZZ 0.00159 0.00707 0.00951 -0.01131 0.00094 66 4XY -0.02467 -0.00839 -0.00050 -0.00678 -0.01292 67 4XZ 0.00517 -0.00014 -0.01248 0.00206 0.00271 68 4YZ 0.00007 0.00456 -0.03212 0.00209 0.00026 69 9 O 1S -0.00955 -0.01086 -0.00309 -0.01180 -0.01123 70 2S 0.01632 0.02743 0.00751 0.02414 0.02293 71 2PX -0.01354 -0.00432 0.01447 0.07816 -0.00222 72 2PY 0.00432 0.13628 0.00505 -0.06338 0.00370 73 2PZ 0.01447 -0.00505 0.04997 0.02942 0.02286 74 3S 0.07816 0.06338 0.02942 0.07636 0.06049 75 3PX -0.00222 -0.00370 0.02286 0.06049 0.00207 76 3PY 0.01062 0.10629 0.01037 -0.03295 0.00711 77 3PZ 0.01662 -0.00230 0.05011 0.02558 0.02019 78 4XX -0.00458 0.00463 0.00162 -0.00084 -0.00235 79 4YY 0.00056 -0.00239 0.00073 -0.00540 -0.00024 80 4ZZ -0.00234 -0.00073 -0.00200 0.00139 -0.00134 81 4XY -0.00039 -0.00393 0.00137 0.00418 -0.00029 82 4XZ -0.00033 0.00067 0.00120 0.00082 -0.00026 83 4YZ 0.00102 0.00134 0.00150 0.00041 0.00112 61 62 63 64 65 61 3PY 0.27084 62 3PZ 0.02118 0.42624 63 4XX 0.00244 0.00020 0.00097 64 4YY -0.02577 -0.00223 -0.00038 0.00295 65 4ZZ 0.00465 0.00636 0.00008 -0.00030 0.00070 66 4XY -0.00627 -0.00034 0.00030 0.00034 -0.00022 67 4XZ -0.00019 -0.00831 -0.00014 0.00005 -0.00016 68 4YZ 0.00245 -0.02205 0.00008 -0.00025 -0.00034 69 9 O 1S -0.00492 -0.00316 0.00021 0.00039 -0.00033 70 2S 0.01283 0.00692 -0.00029 -0.00120 0.00113 71 2PX -0.01062 0.01662 -0.00458 0.00056 -0.00234 72 2PY 0.10629 0.00230 -0.00463 0.00239 0.00073 73 2PZ -0.01037 0.05011 0.00162 0.00073 -0.00200 74 3S 0.03295 0.02558 -0.00084 -0.00540 0.00139 75 3PX -0.00711 0.02019 -0.00235 -0.00024 -0.00134 76 3PY 0.08041 0.00727 -0.00266 0.00017 0.00075 77 3PZ -0.00727 0.05104 0.00133 0.00031 -0.00172 78 4XX 0.00266 0.00133 0.00037 -0.00040 0.00013 79 4YY -0.00017 0.00031 -0.00040 0.00088 -0.00014 80 4ZZ -0.00075 -0.00172 0.00013 -0.00014 0.00003 81 4XY -0.00303 0.00118 -0.00001 0.00016 -0.00003 82 4XZ 0.00034 0.00127 -0.00007 -0.00005 0.00000 83 4YZ 0.00088 0.00079 -0.00003 0.00005 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ -0.00024 0.00061 68 4YZ -0.00006 0.00050 0.00148 69 9 O 1S 0.00116 -0.00018 0.00003 2.07554 70 2S -0.00274 0.00020 -0.00004 -0.17846 0.50669 71 2PX 0.00039 -0.00033 -0.00102 -0.01325 0.02539 72 2PY -0.00393 -0.00067 0.00134 0.03971 -0.07607 73 2PZ -0.00137 0.00120 -0.00150 0.00787 -0.01378 74 3S -0.00418 0.00082 -0.00041 -0.24225 0.58774 75 3PX 0.00029 -0.00026 -0.00112 -0.01153 0.02256 76 3PY -0.00303 -0.00034 0.00088 0.02601 -0.05075 77 3PZ -0.00118 0.00127 -0.00079 0.00534 -0.00978 78 4XX 0.00001 -0.00007 0.00003 -0.01783 0.00300 79 4YY -0.00016 -0.00005 -0.00005 -0.01287 -0.00769 80 4ZZ 0.00003 0.00000 0.00000 -0.01142 -0.01060 81 4XY -0.00037 -0.00001 -0.00010 -0.00205 0.00455 82 4XZ 0.00001 0.00031 -0.00005 -0.00032 0.00056 83 4YZ -0.00010 0.00005 -0.00020 -0.00016 0.00041 71 72 73 74 75 71 2PX 0.53914 72 2PY -0.04166 0.66473 73 2PZ 0.00409 -0.02837 0.82408 74 3S 0.07487 -0.20849 -0.04697 0.73077 75 3PX 0.27918 -0.05403 0.00524 0.05754 0.14728 76 3PY -0.04618 0.42290 -0.02586 -0.13342 -0.04401 77 3PZ 0.00286 -0.02639 0.58893 -0.02842 0.00484 78 4XX -0.01160 -0.00485 0.00003 0.00207 -0.00573 79 4YY 0.00065 0.04119 -0.00256 -0.01654 -0.00180 80 4ZZ 0.00159 -0.00707 0.00951 -0.01131 0.00094 81 4XY 0.02467 -0.00839 0.00050 0.00678 0.01292 82 4XZ 0.00517 0.00014 -0.01248 0.00206 0.00271 83 4YZ -0.00007 0.00456 0.03212 -0.00209 -0.00026 76 77 78 79 80 76 3PY 0.27084 77 3PZ -0.02118 0.42624 78 4XX -0.00244 0.00020 0.00097 79 4YY 0.02577 -0.00223 -0.00038 0.00295 80 4ZZ -0.00465 0.00636 0.00008 -0.00030 0.00070 81 4XY -0.00627 0.00034 -0.00030 -0.00034 0.00022 82 4XZ 0.00019 -0.00831 -0.00014 0.00005 -0.00016 83 4YZ 0.00245 0.02205 -0.00008 0.00025 0.00034 81 82 83 81 4XY 0.00164 82 4XZ 0.00024 0.00061 83 4YZ -0.00006 -0.00050 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34358 3 2PX 0.00000 0.00000 0.38764 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46470 6 3S -0.02759 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07931 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08915 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00029 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 21 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00196 0.03448 0.05327 0.00000 0.04937 47 2S -0.00124 0.01860 0.02811 0.00000 0.03106 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 H 1S -0.00182 0.03187 0.01043 0.00000 0.08878 53 2S -0.00085 0.01295 0.00497 0.00000 0.05666 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 55 2S -0.00001 0.00018 0.00442 0.00802 0.00023 56 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 57 2PY -0.00021 0.01228 0.02060 0.02315 0.00116 58 2PZ -0.00001 0.00034 0.00038 0.00104 -0.00013 59 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 60 3PX -0.00064 0.00640 -0.00099 0.01982 0.00053 61 3PY -0.00294 0.02878 0.02786 0.01971 0.00173 62 3PZ -0.00006 0.00074 0.00043 0.00142 -0.00479 63 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 64 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 65 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 66 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 67 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 68 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 70 2S -0.00001 0.00018 0.00442 0.00802 0.00023 71 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02315 0.00116 73 2PZ -0.00001 0.00034 0.00038 0.00104 -0.00013 74 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 75 3PX -0.00064 0.00640 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02786 0.01971 0.00173 77 3PZ -0.00006 0.00074 0.00043 0.00142 -0.00479 78 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 79 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 80 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 81 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 82 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 83 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 6 7 8 9 10 6 3S 0.22947 7 3PX 0.00000 0.05581 8 3PY 0.00000 0.00000 0.02630 9 3PZ 0.00000 0.00000 0.00000 0.06717 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00318 -0.00003 0.00053 19 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00370 -0.00318 -0.00003 0.00053 34 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.03979 0.03052 0.00000 0.01893 0.00195 47 2S 0.02222 0.02518 0.00000 0.01468 0.00266 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 H 1S 0.04370 0.00516 0.00000 0.03713 -0.00097 53 2S 0.02819 0.00234 0.00000 0.02413 -0.00239 54 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 55 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 56 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 57 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 58 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 59 3S -0.05945 -0.00507 -0.00335 -0.00001 -0.00168 60 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 61 3PY 0.02170 0.01188 -0.00006 0.00072 0.00262 62 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 63 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 64 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 65 4ZZ 0.00012 -0.00002 0.00021 -0.00005 -0.00001 66 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 67 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 68 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 69 9 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 70 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 71 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 73 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 74 3S -0.05945 -0.00507 -0.00335 -0.00001 -0.00168 75 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 76 3PY 0.02170 0.01188 -0.00006 0.00072 0.00262 77 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 78 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 79 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 80 4ZZ 0.00012 -0.00002 0.00021 -0.00005 -0.00001 81 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 82 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 83 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00233 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00135 0.00045 0.00000 0.00545 0.00000 47 2S -0.00206 -0.00079 0.00000 0.00134 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 H 1S -0.00150 0.00654 0.00000 0.00264 0.00000 53 2S -0.00365 0.00690 0.00000 0.00089 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 56 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 57 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 58 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 61 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 62 3PZ 0.00052 -0.00018 0.00015 0.00202 0.00239 63 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 64 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 65 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 66 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 67 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 68 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 71 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 74 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 75 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 76 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 77 3PZ 0.00052 -0.00018 0.00015 0.00202 0.00239 78 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 79 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 80 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 81 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 83 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33413 18 2PX 0.00000 0.00000 0.34509 19 2PY 0.00000 0.00000 0.00000 0.43262 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 21 3S -0.02643 0.20019 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 25 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01191 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00376 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S -0.00234 0.03784 0.05128 0.04713 0.00013 49 2S -0.00171 0.02053 0.02790 0.02794 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 57 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 58 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 59 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 60 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 61 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 62 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 70 2S -0.00002 0.00081 0.01312 0.00199 0.00016 71 2PX -0.00036 0.01713 0.05159 0.01117 0.00059 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 74 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 75 3PX -0.00366 0.03262 0.04214 0.01284 0.00041 76 3PY -0.00085 0.00750 0.01438 -0.00433 0.00046 77 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 78 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 79 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 80 4ZZ 0.00000 -0.00037 -0.00045 0.00014 0.00002 81 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 82 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22596 22 3PX 0.00000 0.03686 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17721 25 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01420 0.00000 -0.00105 33 2PX 0.00000 0.00833 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01415 0.00000 0.00480 0.00000 -0.00238 37 3PX 0.00000 0.00338 0.00000 0.00000 0.00000 38 3PY 0.00480 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08402 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01413 0.00009 0.00084 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 53 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 56 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 57 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 58 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 59 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 60 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 61 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 62 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 63 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 65 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 66 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 69 9 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00679 0.00298 0.00003 0.00378 72 2PY 0.00245 -0.00126 0.00449 0.00008 0.00270 73 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 74 3S -0.05035 -0.01785 0.00485 0.00096 0.00305 75 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01161 0.00028 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 78 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 80 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 81 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 82 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00376 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 57 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00017 0.00002 0.00003 0.00000 0.00001 60 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 61 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 62 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 71 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 72 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 73 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 74 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 75 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 76 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 77 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 78 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33413 33 2PX 0.00000 0.00000 0.34509 34 2PY 0.00000 0.00000 0.00000 0.43262 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 36 3S -0.02643 0.20019 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04875 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05128 0.04713 0.00013 51 2S -0.00171 0.02053 0.02790 0.02794 0.00011 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 54 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 55 2S -0.00002 0.00081 0.01312 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05159 0.01117 0.00059 57 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 58 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 60 3PX -0.00366 0.03262 0.04214 0.01284 0.00041 61 3PY -0.00085 0.00750 0.01438 -0.00433 0.00046 62 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 63 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 64 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 65 4ZZ 0.00000 -0.00037 -0.00045 0.00014 0.00002 66 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 67 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 68 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 72 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 73 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 74 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 75 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 76 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 77 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22596 37 3PX 0.00000 0.03686 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17721 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 51 2S 0.03789 0.01631 0.01413 0.00009 0.00084 52 7 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 53 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 54 8 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 56 2PX 0.00901 0.00679 0.00298 0.00003 0.00378 57 2PY 0.00245 -0.00126 0.00449 0.00008 0.00270 58 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 59 3S -0.05035 -0.01785 0.00485 0.00096 0.00305 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 61 3PY 0.00713 -0.00213 0.01161 0.00028 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 63 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 64 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 65 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 66 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 67 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 68 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 71 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 72 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 73 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 74 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 75 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 78 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 80 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 81 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 56 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 57 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 58 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 59 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 62 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 63 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 0.00002 0.00003 0.00000 0.00001 75 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 76 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 77 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.11008 0.15021 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00019 0.09843 0.11909 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00019 0.00002 0.00089 0.09843 52 7 H 1S -0.00069 -0.01114 0.00000 0.00000 0.00000 53 2S -0.01206 -0.04312 0.00000 -0.00004 0.00000 54 8 O 1S 0.00000 0.00007 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00106 0.00000 0.00003 -0.00005 56 2PX -0.00011 -0.00200 0.00000 0.00011 -0.00014 57 2PY -0.00004 -0.00111 0.00000 0.00015 -0.00001 58 2PZ -0.00006 -0.00176 0.00000 0.00000 0.00000 59 3S -0.00200 -0.00491 0.00001 0.00003 -0.00257 60 3PX -0.00198 -0.00509 0.00003 0.00093 -0.00231 61 3PY -0.00049 -0.00318 0.00003 0.00135 -0.00017 62 3PZ -0.00158 -0.00749 0.00000 -0.00001 -0.00007 63 4XX 0.00009 0.00058 0.00000 -0.00001 0.00011 64 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 66 4XY 0.00003 -0.00002 0.00000 0.00000 0.00002 67 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00007 0.00000 0.00017 0.00000 70 2S -0.00005 -0.00106 -0.00005 -0.00253 0.00000 71 2PX -0.00011 -0.00200 -0.00014 -0.00349 0.00000 72 2PY -0.00004 -0.00111 -0.00001 -0.00018 0.00000 73 2PZ -0.00006 -0.00176 0.00000 -0.00007 0.00000 74 3S -0.00200 -0.00491 -0.00257 -0.01412 0.00001 75 3PX -0.00198 -0.00509 -0.00231 -0.00925 0.00003 76 3PY -0.00049 -0.00318 -0.00017 -0.00052 0.00003 77 3PZ -0.00158 -0.00749 -0.00007 -0.00033 0.00000 78 4XX 0.00009 0.00058 0.00011 0.00036 0.00000 79 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 80 4ZZ 0.00000 0.00003 0.00000 0.00012 0.00000 81 4XY 0.00003 -0.00002 0.00002 0.00007 0.00000 82 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 H 1S 0.00000 0.22357 53 2S -0.00004 0.12287 0.20442 54 8 O 1S 0.00017 0.00000 0.00001 2.07554 55 2S -0.00253 -0.00004 -0.00033 -0.04170 0.50669 56 2PX -0.00349 -0.00006 -0.00116 0.00000 0.00000 57 2PY -0.00018 -0.00003 -0.00103 0.00000 0.00000 58 2PZ -0.00007 -0.00020 -0.00634 0.00000 0.00000 59 3S -0.01412 -0.00156 -0.00154 -0.04052 0.44883 60 3PX -0.00925 -0.00137 -0.00404 0.00000 0.00000 61 3PY -0.00052 -0.00061 -0.00345 0.00000 0.00000 62 3PZ -0.00033 -0.00519 -0.02722 0.00000 0.00000 63 4XX 0.00036 0.00001 0.00008 -0.00060 0.00164 64 4YY 0.00015 0.00000 -0.00024 -0.00043 -0.00421 65 4ZZ 0.00012 0.00001 0.00006 -0.00038 -0.00580 66 4XY 0.00007 0.00001 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00003 -0.00004 -0.00033 0.00000 0.00000 71 2PX 0.00011 -0.00006 -0.00116 0.00000 0.00000 72 2PY 0.00015 -0.00003 -0.00103 0.00000 -0.00001 73 2PZ 0.00000 -0.00020 -0.00634 0.00000 0.00000 74 3S 0.00003 -0.00156 -0.00154 -0.00001 0.00034 75 3PX 0.00093 -0.00137 -0.00404 0.00000 0.00000 76 3PY 0.00135 -0.00061 -0.00345 0.00003 -0.00064 77 3PZ -0.00001 -0.00519 -0.02722 0.00000 0.00000 78 4XX -0.00001 0.00001 0.00008 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66473 58 2PZ 0.00000 0.00000 0.82408 59 3S 0.00000 0.00000 0.00000 0.73077 60 3PX 0.14002 0.00000 0.00000 0.00000 0.14728 61 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00631 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27084 62 3PZ 0.00000 0.42624 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00631 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66473 73 2PZ 0.00000 0.00000 0.82408 74 3S 0.00000 0.00000 0.00000 0.73077 75 3PX 0.14002 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21210 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27084 77 3PZ 0.00000 0.42624 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67260 4 2PY 0.53052 5 2PZ 0.77997 6 3S 0.45824 7 3PX 0.18294 8 3PY 0.09874 9 3PZ 0.29799 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00871 13 4XY 0.02469 14 4XZ 0.02007 15 4YZ 0.01139 16 2 C 1S 1.99165 17 2S 0.70770 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64299 21 3S 0.44913 22 3PX 0.11665 23 3PY 0.16230 24 3PZ 0.43842 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64299 36 3S 0.44913 37 3PX 0.11665 38 3PY 0.16230 39 3PZ 0.43842 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30148 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53981 53 2S 0.32561 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96242 58 2PZ 1.13053 59 3S 1.00045 60 3PX 0.40390 61 3PY 0.56004 62 3PZ 0.68727 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96242 73 2PZ 1.13053 74 3S 1.00045 75 3PX 0.40390 76 3PY 0.56004 77 3PZ 0.68727 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655100 -0.060698 -0.060698 0.370665 0.006378 0.006378 2 C -0.060698 4.824637 0.629335 0.004577 0.372550 -0.041801 3 C -0.060698 0.629335 4.824636 0.004577 -0.041801 0.372550 4 H 0.370665 0.004577 0.004577 0.593313 -0.000197 -0.000197 5 H 0.006378 0.372550 -0.041801 -0.000197 0.529476 0.000925 6 H 0.006378 -0.041801 0.372550 -0.000197 0.000925 0.529476 7 H 0.352094 0.007496 0.007496 -0.067011 -0.000051 -0.000051 8 O 0.264434 -0.046109 0.249822 -0.032250 0.002674 -0.034815 9 O 0.264434 0.249822 -0.046109 -0.032250 -0.034815 0.002674 7 8 9 1 C 0.352094 0.264434 0.264434 2 C 0.007496 -0.046109 0.249822 3 C 0.007496 0.249822 -0.046109 4 H -0.067011 -0.032250 -0.032250 5 H -0.000051 0.002674 -0.034815 6 H -0.000051 -0.034815 0.002674 7 H 0.673745 -0.054148 -0.054148 8 O -0.054148 8.165789 -0.042714 9 O -0.054148 -0.042714 8.165789 Mulliken charges: 1 1 C 0.201914 2 C 0.060190 3 C 0.060191 4 H 0.158774 5 H 0.164861 6 H 0.164861 7 H 0.134577 8 O -0.472684 9 O -0.472684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495265 2 C 0.225051 3 C 0.225052 8 O -0.472684 9 O -0.472684 APT charges: 1 1 C 0.770052 2 C 0.237552 3 C 0.237553 4 H -0.046062 5 H 0.082465 6 H 0.082465 7 H -0.097185 8 O -0.633420 9 O -0.633420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626805 2 C 0.320017 3 C 0.320018 8 O -0.633420 9 O -0.633420 Electronic spatial extent (au): = 296.4228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1025 YYY= 0.0000 ZZZ= -0.8365 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3972 XZZ= 3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6458 YYYY= -155.0274 ZZZZ= -35.1812 XXXY= 0.0000 XXXZ= -3.0467 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776656789803D+02 E-N=-9.803370611481D+02 KE= 2.647883771328D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176755 29.027150 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769480 1.767361 9 O -0.650070 1.926296 10 O -0.613112 1.765178 11 O -0.539380 1.341850 12 O -0.505187 1.277552 13 O -0.452074 1.631085 14 O -0.441426 1.749578 15 O -0.388711 2.034726 16 O -0.367161 2.411808 17 O -0.352457 1.370685 18 O -0.337659 2.362519 19 O -0.195950 1.975715 20 V 0.037932 1.654270 21 V 0.115628 1.811005 22 V 0.119248 1.063254 23 V 0.130577 1.302864 24 V 0.141120 1.851291 25 V 0.166525 1.457641 26 V 0.166782 1.208994 27 V 0.194753 2.514264 28 V 0.324149 1.770345 29 V 0.391491 2.409929 30 V 0.482847 1.804332 31 V 0.518161 2.099533 32 V 0.533244 2.400636 33 V 0.545181 2.660686 34 V 0.580426 1.856024 35 V 0.604316 2.567947 36 V 0.622945 2.168007 37 V 0.668661 2.012100 38 V 0.729463 2.130255 39 V 0.809664 2.683180 40 V 0.827838 2.796740 41 V 0.832577 2.634230 42 V 0.868413 2.432574 43 V 0.898914 2.691977 44 V 0.960045 3.301071 45 V 1.007054 2.498220 46 V 1.034376 2.498312 47 V 1.057457 3.079178 48 V 1.059638 2.787659 49 V 1.153703 2.738244 50 V 1.213433 2.662108 51 V 1.286941 3.091416 52 V 1.393871 2.491828 53 V 1.441260 2.704922 54 V 1.454558 2.736965 55 V 1.518189 2.852382 56 V 1.571282 2.712106 57 V 1.685347 2.815638 58 V 1.716501 2.747383 59 V 1.861067 3.318528 60 V 1.911386 3.617732 61 V 1.937135 3.621356 62 V 1.979431 3.841152 63 V 1.993239 3.554530 64 V 2.064132 3.604817 65 V 2.142325 3.557193 66 V 2.187327 3.889662 67 V 2.242768 3.531718 68 V 2.267610 3.591447 69 V 2.378014 3.637192 70 V 2.420479 3.728391 71 V 2.522540 3.775773 72 V 2.551303 4.350356 73 V 2.689626 4.423647 74 V 2.715764 4.283672 75 V 2.728549 4.876708 76 V 2.868680 4.609232 77 V 2.904558 4.699990 78 V 3.102596 4.776995 79 V 3.911284 10.626542 80 V 4.029302 11.035456 81 V 4.145961 10.298646 82 V 4.293933 10.139550 83 V 4.337274 10.004329 Total kinetic energy from orbitals= 2.647883771328D+02 Exact polarizability: 40.132 0.000 37.494 0.076 0.000 22.091 Approx polarizability: 51.839 0.000 68.273 -0.490 0.000 30.559 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7181 -0.0006 -0.0002 0.0010 5.5548 7.6057 Low frequencies --- 153.0692 509.6638 715.5306 Diagonal vibrational polarizability: 4.9477053 3.8896481 16.5092589 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 -- 153.0691 509.6637 715.5306 Red. masses -- 2.6200 4.5511 1.4449 Frc consts -- 0.0362 0.6965 0.4358 IR Inten -- 11.3084 0.1351 44.1878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.07 0.00 -0.01 8 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7677 780.2985 885.4585 Red. masses -- 3.6376 1.2720 8.1799 Frc consts -- 1.1258 0.4563 3.7786 IR Inten -- 13.0760 0.2002 15.9120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 6 0.11 -0.01 0.07 0.00 0.01 -0.11 0.19 0.33 0.00 3 6 0.11 0.01 0.07 0.00 0.01 0.11 -0.19 0.33 0.00 4 1 -0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.25 0.00 5 1 -0.13 0.22 -0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 6 1 -0.13 -0.22 -0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 7 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.26 0.00 -0.01 0.00 0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9897 1008.8678 1023.8593 Red. masses -- 3.4665 4.6327 5.3999 Frc consts -- 1.8200 2.7782 3.3351 IR Inten -- 90.8438 15.8011 15.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 0.12 2 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 3 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 5 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 6 1 0.33 0.32 -0.10 -0.50 -0.16 -0.01 -0.32 -0.08 -0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 8 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0312 1167.2672 1205.4855 Red. masses -- 1.7693 1.5617 2.3227 Frc consts -- 1.3100 1.2537 1.9887 IR Inten -- 34.1918 14.4600 171.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 4 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 5 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 6 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 7 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6616 1315.5692 1466.7114 Red. masses -- 1.0789 1.2804 1.3628 Frc consts -- 0.9471 1.3057 1.7273 IR Inten -- 0.7445 2.4710 8.3108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 3 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.3996 1702.6519 2973.6859 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9321 5.5876 IR Inten -- 7.2699 29.6194 125.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.11 0.00 -0.13 5 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 7 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 0.92 8 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3613 3300.7740 3326.1410 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.2442 1.4520 1.6058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60430 210.81028 397.22314 X 0.00000 0.99999 0.00426 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95190 8.56097 4.54339 Zero-point vibrational energy 180805.1 (Joules/Mol) 43.21344 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.23 733.29 1029.49 1042.78 1122.67 (Kelvin) 1273.98 1358.19 1451.53 1473.10 1612.91 1679.44 1734.42 1756.26 1892.81 2110.27 2255.14 2449.73 4278.47 4482.30 4749.07 4785.57 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041839 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569660D-19 -19.244384 -44.311833 Total V=0 0.269931D+13 12.431253 28.624018 Vib (Bot) 0.509813D-31 -31.292589 -72.053849 Vib (Bot) 1 0.132350D+01 0.121726 0.280283 Vib (Bot) 2 0.319698D+00 -0.495261 -1.140380 Vib (V=0) 0.241573D+01 0.383048 0.882002 Vib (V=0) 1 0.191480D+01 0.282124 0.649614 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465114D+05 4.667559 10.747453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017443 0.000000091 -0.000028826 2 6 0.000004262 -0.000002785 0.000000249 3 6 0.000004403 0.000002897 0.000000212 4 1 0.000000373 -0.000000015 0.000003439 5 1 0.000006252 0.000001319 -0.000002933 6 1 0.000006280 -0.000001374 -0.000002937 7 1 -0.000007230 -0.000000016 0.000000983 8 8 0.000001488 0.000025175 0.000014926 9 8 0.000001615 -0.000025291 0.000014888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028826 RMS 0.000010674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024746 RMS 0.000008213 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00283 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26513 0.26675 0.29226 0.32175 Eigenvalues --- 0.34981 0.37901 0.38481 0.38964 0.42461 Eigenvalues --- 0.58840 Angle between quadratic step and forces= 77.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028216 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R2 2.08618 0.00000 0.00000 -0.00002 -0.00002 2.08616 R3 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R4 2.69845 0.00000 0.00000 0.00004 0.00004 2.69849 R5 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R6 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R7 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62560 R8 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R9 2.62563 -0.00001 0.00000 -0.00002 -0.00002 2.62560 A1 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 A2 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A3 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A4 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A5 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A6 1.87460 0.00002 0.00000 0.00012 0.00012 1.87472 A7 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A9 2.04068 -0.00001 0.00000 -0.00006 -0.00006 2.04062 A10 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A12 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A13 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 A14 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 D1 2.40028 0.00001 0.00000 -0.00066 -0.00066 2.39962 D2 -1.75434 0.00000 0.00000 -0.00072 -0.00072 -1.75507 D3 0.31799 -0.00001 0.00000 -0.00076 -0.00076 0.31723 D4 -2.40028 -0.00001 0.00000 0.00066 0.00066 -2.39962 D5 1.75434 0.00000 0.00000 0.00072 0.00072 1.75507 D6 -0.31799 0.00001 0.00000 0.00076 0.00076 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09279 0.00000 0.00000 -0.00002 -0.00002 -3.09281 D9 3.09279 0.00000 0.00000 0.00002 0.00002 3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19886 -0.00001 0.00000 -0.00048 -0.00048 0.19838 D12 -2.98304 -0.00001 0.00000 -0.00046 -0.00046 -2.98350 D13 -0.19886 0.00001 0.00000 0.00048 0.00048 -0.19838 D14 2.98304 0.00001 0.00000 0.00046 0.00046 2.98350 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.093009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9166 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7743 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4493 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4493 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4066 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4665 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9222 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4665 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9222 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0591 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0591 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.526 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.5165 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 18.2196 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.526 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.5165 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -18.2196 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2038 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2038 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.394 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -170.9157 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.394 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 170.9157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C3H4O2|JH6415|09-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.3144739739,-0.4179563954,-0.0 379109991|C,-2.4329340541,-1.0830003579,0.0198105728|C,-2.4329262696,0 .2471124256,0.019811278|H,0.4554768174,-0.4179604908,-0.8142195411|H,- 3.2226555859,-1.8123668231,0.1053725902|H,-3.2226392303,0.9764881075,0 .1053740452|H,0.1401544441,-0.4179595282,0.9680891297|O,-1.1471617803, 0.7329294686,-0.1833699808|O,-1.1471752975,-1.5688322563,-0.1833710949 ||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4.973e-009|R MSF=1.067e-005|ZeroPoint=0.068865|Thermal=0.0731143|Dipole=-0.2249742, 0.0000025,0.1658943|DipoleDeriv=1.0635568,-0.0000032,0.1237107,-0.0000 034,0.5341994,-0.0000008,0.1940842,-0.0000012,0.7123995,0.5546114,-0.3 420758,-0.0981537,-0.3109638,0.2654704,0.0465932,-0.0926013,0.1122754, -0.1074266,0.55462,0.3420727,-0.0981539,0.3109605,0.2654643,-0.0465916 ,-0.0926024,-0.112274,-0.1074265,-0.1084131,0.0000009,0.0673767,0.0000 009,0.0474101,-0.0000003,0.1012418,-0.0000005,-0.077183,0.014445,-0.03 0667,0.0180424,-0.0416323,0.0662829,0.0014154,0.0207684,0.003378,0.166 6686,0.0144456,0.0306676,0.0180424,0.0416329,0.0662819,-0.0014157,0.02 07684,-0.0033784,0.1666684,-0.1022561,0.0000008,-0.0475513,0.0000009,0 .0295621,0.0000004,-0.1744029,0.0000012,-0.2188607,-0.9955062,-0.35642 22,0.0083437,0.1316649,-0.6373342,0.0829007,0.0113728,0.129887,-0.2674 195,-0.9955034,0.3564261,0.008343,-0.1316605,-0.637337,-0.0829012,0.01 1371,-0.1298875,-0.2674204|Polar=40.0822733,-0.0000143,37.4943659,-0.9 445814,0.0000133,22.1404881|PG=C01 [X(C3H4O2)]|NImag=0||0.64298394,-0. 00000156,0.34938416,-0.04739599,0.00000016,0.63007738,-0.05329308,-0.0 6000868,0.01076792,0.60703988,-0.02878904,0.00731797,0.00209983,0.1555 0175,0.93059970,0.00224004,0.01653637,0.00166467,-0.06030987,-0.008255 73,0.09401721,-0.05329203,0.06000937,0.01076797,-0.06288819,-0.0216377 5,-0.00574594,0.60703593,0.02878980,0.00731697,-0.00209995,0.02163210, -0.55069718,-0.00590726,-0.15549806,0.93060336,0.00223988,-0.01653640, 0.00166464,-0.00574584,0.00590679,-0.04522839,-0.06030987,0.00825731,0 .09401729,-0.17033589,0.00000063,0.12626503,-0.00057447,-0.00249344,0. 00134010,-0.00057446,0.00249338,0.00134008,0.19569510,0.00000062,-0.05 047841,-0.00000066,0.00197609,-0.00573089,0.00204627,-0.00197614,-0.00 573090,-0.00204629,-0.00000073,0.05853383,0.13595024,-0.00000072,-0.20 907479,-0.00277149,-0.00021270,-0.00036250,-0.00277149,0.00021272,-0.0 0036250,-0.14055249,0.00000075,0.20615548,-0.00369631,0.00502462,0.002 44310,-0.21285660,-0.15297942,0.02192146,0.00744115,0.00198200,-0.0012 6078,-0.00067214,-0.00120749,-0.00029869,0.22957823,0.00423552,-0.0029 4565,-0.00053670,-0.16026939,-0.21006736,0.01560137,-0.02101135,-0.002 90194,0.00295719,0.00027769,0.00071487,0.00014476,0.16449454,0.2054906 1,0.00072787,0.00135822,0.00127483,0.02137973,0.01423296,-0.02613781,- 0.00166175,0.00038163,-0.00099997,0.00050757,0.00048560,0.00008639,-0. 02349584,-0.01714654,0.02063720,-0.00369643,-0.00502461,0.00244310,0.0 0744137,-0.00198212,-0.00126081,-0.21285290,0.15297937,0.02192142,-0.0 0067213,0.00120751,-0.00029869,-0.00026772,0.00044658,-0.00016383,0.22 957438,-0.00423552,-0.00294554,0.00053667,0.02101123,-0.00290215,-0.00 295718,0.16026937,-0.21007104,-0.01560181,-0.00027768,0.00071486,-0.00 014476,-0.00044659,-0.00044190,-0.00004920,-0.16449476,0.20549445,0.00 072785,-0.00135823,0.00127483,-0.00166173,-0.00038162,-0.00099998,0.02 137973,-0.01423339,-0.02613789,0.00050757,-0.00048561,0.00008639,-0.00 016383,0.00004920,-0.00172567,-0.02349581,0.01714700,0.02063727,-0.089 88758,0.00000029,-0.06837047,0.00254967,-0.00151088,0.00112547,0.00254 960,0.00151082,0.00112553,0.01139616,-0.00000004,0.02005593,-0.0003387 9,0.00008048,-0.00037774,-0.00033878,-0.00008047,-0.00037773,0.0991599 1,0.00000029,-0.04434550,0.00000050,0.00768701,-0.00285371,-0.00523402 ,-0.00768708,-0.00285365,0.00523401,-0.00000003,0.00625998,-0.00000011 ,-0.00060003,0.00030033,-0.00047158,0.00060004,0.00030032,0.00047159,- 0.00000026,0.06339103,-0.07453142,0.00000054,-0.26372847,-0.00135329,0 .00187719,-0.00085116,-0.00135331,-0.00187717,-0.00085115,-0.00780926, 0.00000006,-0.02068812,-0.00010008,-0.00005973,-0.00024893,-0.00010008 ,0.00005973,-0.00024893,0.09386954,-0.00000065,0.27274633,-0.13439094, 0.03499174,-0.01846021,-0.07303843,-0.03645569,0.01961609,-0.21438151, -0.09034541,0.02107353,-0.01713085,0.03078748,-0.00465665,0.00306486,- 0.00130491,0.00196871,-0.02225263,-0.01305042,0.00111524,-0.01254483,0 .03013134,-0.00431097,0.42622639,0.02337917,-0.13165226,0.01815655,-0. 03464739,-0.04091720,0.00577873,-0.04711607,-0.12474760,0.01760820,0.0 0937503,-0.00214190,-0.00130692,0.00279157,-0.00359601,-0.00128610,0.0 1905964,0.01344701,-0.00249499,0.01593123,-0.01009969,0.01144438,0.028 23692,0.35473679,-0.00997907,0.02547932,-0.08157652,0.01572219,0.00454 762,0.01215261,0.02397249,0.01981396,-0.03425461,0.00920062,-0.0151620 7,0.01207982,0.00063794,-0.00057632,0.00869059,0.00031676,0.00043325,- 0.00157661,-0.02352513,0.02317223,0.00693523,-0.01222093,-0.05280392,0 .07788877,-0.13439169,-0.03499178,-0.01846046,-0.21438016,0.09034658,0 .02107347,-0.07303759,0.03645601,0.01961605,-0.01713130,-0.03078728,-0 .00465667,-0.02225268,0.01305083,0.00111528,0.00306484,0.00130483,0.00 196873,-0.01254536,-0.03013129,-0.00431113,0.04444793,-0.01701011,-0.0 0412488,0.42622602,-0.02337929,-0.13165172,-0.01815639,0.04711729,-0.1 2474918,-0.01760855,0.03464771,-0.04091802,-0.00577900,-0.00937486,-0. 00214144,0.00130696,-0.01905920,0.01344707,0.00249499,-0.00279165,-0.0 0359600,0.00128606,-0.01593117,-0.01009911,-0.01144434,0.01700896,-0.0 5502913,-0.00490408,-0.02823779,0.35473754,-0.00997941,-0.02547926,-0. 08157657,0.02397237,-0.01981435,-0.03425466,0.01572217,-0.00454786,0.0 1215260,0.00920078,0.01516194,0.01207984,0.00031673,-0.00043323,-0.001 57661,0.00063795,0.00057630,0.00869059,-0.02352540,-0.02317197,0.00693 520,-0.00412480,0.00490407,-0.00033927,-0.01222039,0.05280436,0.077888 89||0.00001744,-0.00000009,0.00002883,-0.00000426,0.00000279,-0.000000 25,-0.00000440,-0.00000290,-0.00000021,-0.00000037,0.00000001,-0.00000 344,-0.00000625,-0.00000132,0.00000293,-0.00000628,0.00000137,0.000002 94,0.00000723,0.00000002,-0.00000098,-0.00000149,-0.00002517,-0.000014 93,-0.00000161,0.00002529,-0.00001489|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:24:12 2018.