Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 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=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 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=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- 1,2-Oxathiolane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.01052 -0.55845 -0.55387 C -1.05128 -0.40897 0.86254 C 0.40181 -0.49403 1.34291 C 1.22775 0.40181 0.39379 S 0.18506 0.52986 -1.13485 H -1.67385 -1.22543 1.24151 H 0.74361 -1.53046 1.26348 H 0.51126 -0.17337 2.38439 H 1.3741 1.40634 0.79908 H 2.20252 -0.03528 0.16452 H -1.5041 0.55522 1.14016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.010524 -0.558451 -0.553873 2 6 0 -1.051278 -0.408971 0.862540 3 6 0 0.401808 -0.494026 1.342914 4 6 0 1.227751 0.401808 0.393787 5 16 0 0.185060 0.529858 -1.134850 6 1 0 -1.673848 -1.225429 1.241508 7 1 0 0.743606 -1.530464 1.263481 8 1 0 0.511259 -0.173372 2.384391 9 1 0 1.374101 1.406344 0.799076 10 1 0 2.202516 -0.035277 0.164522 11 1 0 -1.504097 0.555223 1.140165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.424862 0.000000 3 C 2.365721 1.532793 0.000000 4 C 2.613433 2.463953 1.544520 0.000000 5 S 1.717956 2.529723 2.689727 1.854813 0.000000 6 H 2.026882 1.094447 2.203085 3.433046 3.490509 7 H 2.706392 2.154092 1.094230 2.173577 3.210746 8 H 3.331292 2.193869 1.095205 2.192419 3.603609 9 H 3.373030 3.030159 2.202843 1.093055 2.433540 10 H 3.333681 3.348739 2.200365 1.092599 2.465335 11 H 2.086540 1.100813 2.185064 2.836125 2.833653 6 7 8 9 10 6 H 0.000000 7 H 2.436722 0.000000 8 H 2.680988 1.775422 0.000000 9 H 4.051169 3.039414 2.398588 0.000000 10 H 4.195541 2.360447 2.794144 1.779663 0.000000 11 H 1.791593 3.068789 2.478025 3.020724 3.878085 11 11 H 0.000000 Stoichiometry C3H6OS Framework group C1[X(C3H6OS)] Deg. of freedom 27 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 8 0 -0.098871 -1.241641 -0.297245 2 6 0 1.130075 -0.812281 0.282045 3 6 0 1.331317 0.638508 -0.169804 4 6 0 -0.024681 1.349910 0.031981 5 16 0 -1.264578 -0.029410 0.053461 6 1 0 1.903043 -1.487865 -0.097324 7 1 0 1.599216 0.647734 -1.230692 8 1 0 2.127687 1.138570 0.391627 9 1 0 -0.075103 1.876670 0.988408 10 1 0 -0.240425 2.054649 -0.774599 11 1 0 1.089540 -0.882887 1.379843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3344227 4.7010724 2.9501643 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.186838651142 -2.346361001461 -0.561711975031 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 O1 Shell 2 SP 3 bf 2 - 5 -0.186838651142 -2.346361001461 -0.561711975031 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 O1 Shell 3 SP 1 bf 6 - 9 -0.186838651142 -2.346361001461 -0.561711975031 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.186838651142 -2.346361001461 -0.561711975031 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.135531448093 -1.534989506649 0.532987004941 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 2.135531448093 -1.534989506649 0.532987004941 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 2.135531448093 -1.534989506649 0.532987004941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.135531448093 -1.534989506649 0.532987004941 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.515824266728 1.206604577379 -0.320883375155 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 2.515824266728 1.206604577379 -0.320883375155 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 2.515824266728 1.206604577379 -0.320883375155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.515824266728 1.206604577379 -0.320883375155 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.046640701149 2.550960797852 0.060435217665 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 C4 Shell 14 SP 3 bf 47 - 50 -0.046640701149 2.550960797852 0.060435217665 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 C4 Shell 15 SP 1 bf 51 - 54 -0.046640701149 2.550960797852 0.060435217665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.046640701149 2.550960797852 0.060435217665 0.8000000000D+00 0.1000000000D+01 Atom S5 Shell 17 S 6 bf 61 - 61 -2.389706649970 -0.055577193281 0.101026087137 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S5 Shell 18 SP 6 bf 62 - 65 -2.389706649970 -0.055577193281 0.101026087137 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S5 Shell 19 SP 3 bf 66 - 69 -2.389706649970 -0.055577193281 0.101026087137 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S5 Shell 20 SP 1 bf 70 - 73 -2.389706649970 -0.055577193281 0.101026087137 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S5 Shell 21 D 1 bf 74 - 79 -2.389706649970 -0.055577193281 0.101026087137 0.6500000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 3.596229739530 -2.811657220925 -0.183916155183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 3.596229739530 -2.811657220925 -0.183916155183 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 3.022080277633 1.224039382034 -2.325671772619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 3.022080277633 1.224039382034 -2.325671772619 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 4.020745811084 2.151585348902 0.740068118234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 4.020745811084 2.151585348902 0.740068118234 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 -0.141924768890 3.546391814157 1.867819996653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 -0.141924768890 3.546391814157 1.867819996653 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 -0.454338147289 3.882723764403 -1.463779940950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 31 S 1 bf 89 - 89 -0.454338147289 3.882723764403 -1.463779940950 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 32 S 3 bf 90 - 90 2.058932614547 -1.668415195873 2.607525075197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 33 S 1 bf 91 - 91 2.058932614547 -1.668415195873 2.607525075197 0.1612777588D+00 0.1000000000D+01 There are 91 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.305728103 A.U. after 15 cycles Convg = 0.2972D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 48.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.90591 -19.16991 -10.24194 -10.22325 -10.20515 Alpha occ. eigenvalues -- -7.96300 -5.93053 -5.92455 -5.91570 -1.03365 Alpha occ. eigenvalues -- -0.79699 -0.74483 -0.61138 -0.60465 -0.49863 Alpha occ. eigenvalues -- -0.48617 -0.44231 -0.42171 -0.37765 -0.37673 Alpha occ. eigenvalues -- -0.34093 -0.33006 -0.29994 -0.20803 Alpha virt. eigenvalues -- -0.01695 0.06167 0.08924 0.10682 0.13812 Alpha virt. eigenvalues -- 0.14501 0.16730 0.17490 0.19911 0.22934 Alpha virt. eigenvalues -- 0.24492 0.34868 0.37087 0.38799 0.39986 Alpha virt. eigenvalues -- 0.50217 0.51000 0.53698 0.55322 0.59131 Alpha virt. eigenvalues -- 0.62137 0.65244 0.68205 0.69914 0.78356 Alpha virt. eigenvalues -- 0.82817 0.83632 0.85944 0.86740 0.88520 Alpha virt. eigenvalues -- 0.89113 0.92226 0.92671 0.96544 1.00400 Alpha virt. eigenvalues -- 1.07826 1.11009 1.14881 1.24445 1.32207 Alpha virt. eigenvalues -- 1.40891 1.46091 1.55845 1.64910 1.71634 Alpha virt. eigenvalues -- 1.76293 1.83081 1.88728 1.97277 2.02030 Alpha virt. eigenvalues -- 2.03507 2.08410 2.11774 2.15767 2.30837 Alpha virt. eigenvalues -- 2.33901 2.35499 2.39482 2.45902 2.57452 Alpha virt. eigenvalues -- 2.64131 2.83604 3.79304 3.96682 4.13941 Alpha virt. eigenvalues -- 4.29414 4.48258 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.90591 -19.16991 -10.24194 -10.22325 -10.20515 1 1 O 1S 0.00000 0.99280 -0.00012 0.00003 -0.00005 2 2S 0.00004 0.02590 -0.00024 0.00009 -0.00025 3 2PX -0.00004 0.00016 -0.00012 -0.00002 -0.00003 4 2PY 0.00001 0.00077 0.00003 -0.00001 -0.00006 5 2PZ -0.00001 0.00054 -0.00003 -0.00001 0.00001 6 3S 0.00011 0.01156 0.00273 -0.00073 0.00059 7 3PX -0.00001 0.00016 0.00055 0.00025 -0.00005 8 3PY 0.00019 0.00013 -0.00003 -0.00020 0.00025 9 3PZ 0.00010 0.00005 0.00011 0.00001 -0.00005 10 4XX -0.00001 -0.00803 -0.00061 0.00008 -0.00018 11 4YY -0.00004 -0.00800 -0.00021 0.00012 -0.00005 12 4ZZ -0.00001 -0.00799 -0.00016 0.00001 -0.00024 13 4XY 0.00007 -0.00003 -0.00017 0.00003 0.00008 14 4XZ 0.00004 -0.00004 -0.00030 0.00002 0.00001 15 4YZ 0.00000 -0.00004 -0.00010 0.00001 -0.00006 16 2 C 1S -0.00001 0.00000 0.99304 0.00005 -0.00301 17 2S -0.00006 0.00020 0.04949 -0.00017 -0.00043 18 2PX 0.00005 -0.00029 -0.00063 0.00000 0.00001 19 2PY 0.00001 -0.00013 -0.00004 -0.00011 -0.00002 20 2PZ 0.00001 -0.00019 -0.00027 -0.00001 0.00005 21 3S 0.00019 -0.00138 -0.01739 -0.00002 0.00521 22 3PX 0.00011 0.00060 0.00051 0.00002 0.00025 23 3PY 0.00004 0.00066 -0.00159 0.00031 0.00211 24 3PZ -0.00001 0.00052 0.00059 0.00029 -0.00078 25 4XX -0.00004 0.00022 -0.00875 -0.00002 -0.00016 26 4YY 0.00000 0.00008 -0.00898 0.00001 -0.00034 27 4ZZ -0.00004 0.00007 -0.00884 -0.00008 -0.00011 28 4XY -0.00003 0.00011 -0.00003 -0.00007 -0.00004 29 4XZ -0.00001 0.00012 0.00001 -0.00003 0.00000 30 4YZ 0.00000 0.00002 0.00011 -0.00002 0.00011 31 3 C 1S 0.00001 0.00003 0.00275 0.00524 0.99303 32 2S 0.00006 0.00020 -0.00020 -0.00003 0.05030 33 2PX 0.00003 0.00001 0.00002 0.00009 -0.00021 34 2PY -0.00001 -0.00002 0.00009 -0.00004 0.00000 35 2PZ -0.00001 0.00001 -0.00002 -0.00002 0.00002 36 3S -0.00049 -0.00070 0.00509 0.00473 -0.02014 37 3PX 0.00020 0.00027 -0.00041 -0.00196 0.00181 38 3PY 0.00007 0.00007 -0.00253 0.00106 0.00076 39 3PZ 0.00001 -0.00019 0.00051 0.00017 -0.00026 40 4XX 0.00000 -0.00003 -0.00019 -0.00042 -0.00897 41 4YY 0.00001 -0.00002 -0.00040 -0.00030 -0.00899 42 4ZZ 0.00000 0.00003 -0.00016 -0.00020 -0.00883 43 4XY 0.00001 -0.00005 -0.00001 0.00014 0.00007 44 4XZ 0.00001 -0.00001 0.00003 0.00004 0.00006 45 4YZ 0.00000 0.00001 0.00007 0.00001 0.00006 46 4 C 1S -0.00002 -0.00002 -0.00012 0.99301 -0.00551 47 2S -0.00001 -0.00008 -0.00016 0.04987 -0.00061 48 2PX -0.00008 -0.00003 -0.00009 -0.00018 -0.00004 49 2PY -0.00009 0.00001 0.00001 -0.00034 0.00003 50 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00004 51 3S 0.00054 0.00075 -0.00015 -0.01754 0.00570 52 3PX 0.00012 0.00021 0.00038 -0.00066 0.00205 53 3PY -0.00002 -0.00041 0.00024 0.00146 -0.00133 54 3PZ 0.00000 0.00005 0.00047 0.00012 -0.00048 55 4XX -0.00003 -0.00001 -0.00004 -0.00910 -0.00039 56 4YY -0.00002 -0.00003 0.00006 -0.00904 -0.00016 57 4ZZ -0.00004 -0.00002 -0.00008 -0.00884 -0.00007 58 4XY -0.00002 0.00000 -0.00005 -0.00006 0.00011 59 4XZ -0.00001 0.00001 0.00000 0.00003 0.00005 60 4YZ 0.00001 0.00000 -0.00003 -0.00002 -0.00001 61 5 S 1S 0.99611 0.00000 0.00000 0.00000 0.00000 62 2S 0.01486 0.00001 -0.00006 -0.00004 -0.00002 63 2PX 0.00010 -0.00004 -0.00003 -0.00003 0.00002 64 2PY 0.00000 0.00006 0.00001 -0.00003 0.00002 65 2PZ -0.00002 0.00002 0.00000 0.00000 0.00000 66 3S -0.02414 -0.00026 -0.00031 0.00006 -0.00009 67 3PX -0.00017 0.00003 0.00012 0.00037 -0.00020 68 3PY -0.00002 -0.00013 -0.00001 0.00036 -0.00010 69 3PZ 0.00001 -0.00005 0.00000 -0.00002 0.00004 70 4S 0.00287 -0.00130 0.00115 0.00314 -0.00037 71 4PX 0.00014 -0.00070 0.00073 0.00155 -0.00021 72 4PY 0.00006 0.00054 0.00010 0.00095 0.00009 73 4PZ 0.00000 0.00024 0.00012 -0.00013 -0.00004 74 5XX 0.00846 0.00025 0.00020 -0.00001 -0.00005 75 5YY 0.00847 0.00026 -0.00007 -0.00002 -0.00006 76 5ZZ 0.00850 0.00018 -0.00011 -0.00016 -0.00005 77 5XY 0.00000 -0.00017 -0.00005 0.00003 -0.00002 78 5XZ 0.00000 -0.00002 0.00008 -0.00004 -0.00003 79 5YZ 0.00000 0.00003 -0.00004 0.00002 0.00000 80 6 H 1S -0.00003 0.00012 -0.00007 -0.00001 -0.00017 81 2S -0.00003 0.00017 0.00252 0.00030 -0.00021 82 7 H 1S 0.00005 0.00003 -0.00024 -0.00019 0.00011 83 2S -0.00002 -0.00002 0.00000 -0.00013 0.00297 84 8 H 1S 0.00001 0.00006 -0.00016 -0.00018 0.00000 85 2S -0.00002 -0.00007 0.00008 -0.00005 0.00258 86 9 H 1S -0.00004 -0.00003 0.00000 -0.00003 -0.00022 87 2S -0.00022 -0.00001 -0.00049 0.00247 0.00008 88 10 H 1S -0.00003 -0.00002 0.00002 -0.00004 -0.00021 89 2S -0.00019 0.00012 0.00021 0.00238 -0.00020 90 11 H 1S 0.00002 0.00002 0.00004 -0.00002 -0.00020 91 2S -0.00016 0.00004 0.00268 -0.00031 0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.96300 -5.93053 -5.92455 -5.91570 -1.03365 1 1 O 1S 0.00005 -0.00010 0.00017 0.00006 -0.19325 2 2S 0.00058 -0.00138 0.00094 0.00025 0.42352 3 2PX 0.00011 -0.00001 0.00009 0.00008 0.03257 4 2PY 0.00013 -0.00028 0.00018 -0.00001 0.08629 5 2PZ 0.00012 -0.00011 0.00007 0.00004 0.05587 6 3S -0.00155 0.00408 -0.00333 -0.00127 0.43350 7 3PX 0.00070 -0.00275 0.00065 -0.00076 0.01274 8 3PY -0.00214 0.00422 -0.00183 0.00002 0.05442 9 3PZ -0.00115 0.00144 -0.00059 -0.00034 0.03122 10 4XX -0.00016 0.00035 0.00087 0.00024 0.00754 11 4YY -0.00020 0.00016 -0.00020 0.00034 0.00449 12 4ZZ 0.00046 -0.00092 0.00078 -0.00005 -0.00813 13 4XY 0.00049 -0.00129 0.00022 -0.00019 -0.00388 14 4XZ 0.00002 -0.00028 -0.00013 0.00025 0.00381 15 4YZ -0.00036 0.00056 -0.00026 -0.00046 0.00906 16 2 C 1S 0.00002 -0.00006 0.00012 0.00004 -0.07619 17 2S -0.00007 -0.00008 0.00041 0.00004 0.14372 18 2PX -0.00021 0.00043 -0.00051 -0.00013 -0.08920 19 2PY -0.00015 -0.00012 -0.00005 0.00003 -0.01736 20 2PZ -0.00012 0.00008 -0.00004 0.00001 -0.04012 21 3S -0.00020 -0.00042 -0.00254 -0.00008 0.05415 22 3PX -0.00172 0.00049 0.00015 -0.00118 0.00199 23 3PY 0.00067 -0.00066 -0.00082 -0.00028 0.00153 24 3PZ 0.00082 -0.00050 0.00053 -0.00077 0.00305 25 4XX 0.00039 -0.00045 0.00043 0.00024 0.01283 26 4YY -0.00005 -0.00002 0.00010 0.00003 -0.00533 27 4ZZ 0.00010 -0.00017 0.00022 0.00013 -0.00369 28 4XY -0.00001 0.00007 -0.00015 -0.00003 0.00496 29 4XZ 0.00003 0.00000 -0.00007 -0.00004 0.01013 30 4YZ -0.00004 0.00014 -0.00002 0.00000 0.00328 31 3 C 1S -0.00010 -0.00002 -0.00016 0.00000 -0.02349 32 2S -0.00062 0.00000 -0.00102 -0.00001 0.04308 33 2PX -0.00005 0.00001 -0.00026 -0.00015 -0.01728 34 2PY 0.00016 0.00001 0.00010 -0.00008 -0.02320 35 2PZ 0.00015 -0.00014 0.00006 -0.00010 0.00352 36 3S 0.00313 0.00097 0.00681 0.00027 0.02536 37 3PX -0.00151 -0.00003 -0.00331 0.00126 -0.00285 38 3PY -0.00072 0.00044 -0.00125 0.00019 -0.00393 39 3PZ -0.00085 0.00115 0.00019 0.00139 0.00073 40 4XX 0.00006 -0.00007 0.00025 -0.00002 0.00071 41 4YY -0.00008 -0.00003 -0.00020 0.00001 0.00364 42 4ZZ -0.00011 -0.00009 -0.00012 -0.00001 -0.00102 43 4XY 0.00000 -0.00008 0.00011 0.00004 0.00220 44 4XZ -0.00004 -0.00002 -0.00008 -0.00007 -0.00059 45 4YZ 0.00003 -0.00004 -0.00005 0.00000 -0.00126 46 4 C 1S 0.00008 0.00008 0.00025 -0.00002 -0.01839 47 2S 0.00092 0.00090 0.00245 -0.00006 0.03055 48 2PX 0.00041 0.00036 0.00046 0.00005 -0.00056 49 2PY 0.00046 0.00030 0.00054 -0.00002 -0.02033 50 2PZ 0.00008 -0.00003 -0.00001 0.00020 -0.00147 51 3S -0.00265 -0.00265 -0.00850 0.00090 0.03466 52 3PX -0.00089 -0.00005 0.00008 -0.00006 -0.00163 53 3PY 0.00040 -0.00038 0.00397 -0.00021 -0.01044 54 3PZ -0.00010 -0.00035 0.00041 -0.00213 0.00191 55 4XX -0.00023 -0.00057 -0.00031 0.00001 -0.00013 56 4YY -0.00047 0.00006 -0.00100 -0.00006 0.00277 57 4ZZ 0.00029 0.00018 0.00067 -0.00004 -0.00158 58 4XY -0.00044 -0.00061 -0.00096 -0.00005 0.00038 59 4XZ 0.00007 0.00002 0.00005 0.00020 -0.00015 60 4YZ -0.00004 0.00006 -0.00009 0.00018 0.00031 61 5 S 1S -0.27977 -0.00145 0.00236 -0.00008 0.02026 62 2S 1.02217 0.00544 -0.00888 0.00036 -0.09186 63 2PX 0.00891 -0.41008 0.88616 0.16716 -0.03671 64 2PY -0.00089 0.88668 0.42982 -0.10164 0.02550 65 2PZ -0.00198 0.16325 -0.10750 0.97196 0.00753 66 3S 0.07748 0.00017 0.00050 0.00022 0.17314 67 3PX 0.00258 -0.01388 0.02821 0.00493 0.07587 68 3PY -0.00032 0.02909 0.01324 -0.00292 -0.05046 69 3PZ -0.00033 0.00540 -0.00337 0.02800 -0.01525 70 4S -0.01585 -0.00238 0.00362 -0.00091 0.00800 71 4PX -0.00205 0.00260 -0.00594 -0.00194 -0.01539 72 4PY -0.00068 -0.00729 -0.00306 0.00088 0.00441 73 4PZ -0.00002 -0.00105 0.00075 -0.00777 0.00272 74 5XX -0.01667 -0.00106 0.00154 0.00030 0.01276 75 5YY -0.01642 -0.00056 0.00023 0.00003 0.00663 76 5ZZ -0.01777 0.00038 -0.00075 -0.00016 -0.01355 77 5XY -0.00050 0.00228 0.00059 -0.00006 -0.02021 78 5XZ -0.00029 0.00059 -0.00034 0.00077 -0.00597 79 5YZ 0.00025 -0.00052 0.00003 -0.00003 0.00578 80 6 H 1S 0.00024 -0.00016 0.00005 0.00002 0.02512 81 2S 0.00083 0.00005 0.00008 0.00013 0.00343 82 7 H 1S -0.00038 0.00018 -0.00048 0.00021 0.00873 83 2S -0.00029 0.00019 0.00023 0.00008 0.00220 84 8 H 1S 0.00004 -0.00006 -0.00007 -0.00015 0.00607 85 2S 0.00050 -0.00068 0.00032 -0.00101 -0.00215 86 9 H 1S 0.00001 0.00007 0.00032 0.00004 0.00501 87 2S 0.00159 0.00179 0.00062 0.00201 -0.00178 88 10 H 1S -0.00002 -0.00003 0.00030 -0.00006 0.00487 89 2S 0.00113 0.00161 0.00073 -0.00188 0.00134 90 11 H 1S -0.00037 0.00016 0.00002 -0.00021 0.02557 91 2S 0.00062 -0.00027 0.00036 0.00154 0.00134 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.79699 -0.74483 -0.61138 -0.60465 -0.49863 1 1 O 1S 0.06912 -0.00602 0.07923 -0.00718 -0.00987 2 2S -0.15651 0.01225 -0.18090 0.01180 0.02173 3 2PX 0.00030 -0.16723 -0.02315 -0.18721 -0.16151 4 2PY 0.01729 0.04572 0.06084 0.06375 -0.00319 5 2PZ -0.00907 -0.01784 0.04645 -0.04782 0.11334 6 3S -0.18906 0.02604 -0.25878 0.04114 0.04351 7 3PX 0.00095 -0.08206 -0.00872 -0.09501 -0.08837 8 3PY 0.00361 0.02486 0.02949 0.03765 -0.00469 9 3PZ -0.00621 -0.00745 0.02435 -0.02226 0.06998 10 4XX -0.00138 -0.00505 0.00327 -0.00427 -0.00526 11 4YY 0.00355 0.00642 0.00551 0.00569 -0.00204 12 4ZZ 0.00153 -0.00186 0.00474 -0.00460 0.00722 13 4XY 0.00314 -0.01298 0.00004 -0.00834 -0.00650 14 4XZ 0.00005 -0.00852 0.00151 -0.00779 -0.00082 15 4YZ -0.00023 0.00077 0.00429 -0.00008 0.00741 16 2 C 1S -0.04048 0.12584 -0.10173 0.06301 0.00259 17 2S 0.07556 -0.25328 0.20457 -0.13249 -0.00951 18 2PX 0.04360 -0.02021 0.09597 0.03861 -0.05164 19 2PY 0.08793 -0.00448 0.01197 0.14336 0.07588 20 2PZ 0.00576 0.02121 0.08631 -0.03045 0.25516 21 3S 0.07535 -0.20036 0.22902 -0.13193 0.00543 22 3PX 0.00250 -0.01716 0.02418 0.00268 -0.02911 23 3PY 0.02176 -0.00316 0.01925 0.03769 0.03780 24 3PZ 0.00259 -0.00396 0.03640 -0.01438 0.10222 25 4XX -0.00849 0.00528 -0.00806 -0.00264 -0.00382 26 4YY 0.00852 -0.00044 -0.00402 0.00951 -0.00106 27 4ZZ -0.00121 0.00035 0.00310 -0.00249 0.00530 28 4XY -0.00489 -0.00099 -0.01127 0.00185 0.00322 29 4XZ -0.00474 0.00043 -0.00966 -0.00239 -0.00320 30 4YZ -0.00530 -0.00109 -0.00107 -0.00852 -0.00051 31 3 C 1S -0.13495 0.07427 0.03567 -0.11150 -0.00222 32 2S 0.25771 -0.14444 -0.06889 0.22402 0.00610 33 2PX -0.05019 -0.03864 0.02833 0.09916 0.01401 34 2PY 0.01293 0.06836 -0.13710 0.00934 0.08656 35 2PZ 0.01388 -0.01077 0.04760 -0.04210 0.23805 36 3S 0.20264 -0.12927 -0.09682 0.23653 -0.00504 37 3PX -0.00480 -0.00909 0.01630 0.03802 0.00921 38 3PY 0.00668 0.01350 -0.03625 0.00006 0.03998 39 3PZ -0.00021 -0.00217 0.00927 -0.01637 0.10208 40 4XX 0.00393 0.00773 -0.00418 -0.00473 0.00455 41 4YY -0.00351 -0.00553 0.00679 -0.00981 -0.00044 42 4ZZ -0.00212 -0.00098 -0.00137 0.00608 -0.00474 43 4XY -0.00195 -0.00452 0.00397 0.00880 0.00246 44 4XZ -0.00098 -0.00087 -0.00027 0.00333 0.00243 45 4YZ 0.00086 0.00246 -0.00638 0.00314 0.00042 46 4 C 1S -0.13800 -0.06216 0.06871 0.10098 -0.00598 47 2S 0.26200 0.11794 -0.13976 -0.20358 0.01424 48 2PX 0.03704 -0.07708 -0.09997 0.08826 0.09872 49 2PY -0.03662 -0.01442 -0.10230 -0.09809 0.02979 50 2PZ -0.00346 0.00344 0.02394 -0.03316 0.18085 51 3S 0.23930 0.13485 -0.12518 -0.22380 0.00089 52 3PX 0.00067 -0.02493 -0.02868 0.03783 0.04560 53 3PY -0.01465 -0.01035 -0.04373 -0.03548 0.01342 54 3PZ 0.00106 -0.00002 0.01232 -0.01749 0.08600 55 4XX 0.00145 -0.00348 0.00348 0.01211 -0.00091 56 4YY 0.00136 0.00256 0.00466 0.00041 -0.00266 57 4ZZ -0.00197 0.00018 -0.00570 -0.00825 0.00260 58 4XY -0.00378 0.00898 0.00854 -0.00290 -0.00359 59 4XZ -0.00081 0.00081 0.00041 -0.00260 0.00178 60 4YZ 0.00024 -0.00047 -0.00014 0.00165 0.00429 61 5 S 1S 0.01679 0.04850 0.04600 0.01529 -0.01101 62 2S -0.07640 -0.21997 -0.20880 -0.06869 0.04993 63 2PX -0.01746 -0.02887 0.00507 -0.00099 -0.01789 64 2PY -0.03886 -0.00444 -0.01665 0.05943 0.05668 65 2PZ -0.00300 0.00743 -0.01022 0.01498 -0.02471 66 3S 0.15477 0.45779 0.45394 0.15363 -0.11295 67 3PX 0.04190 0.06997 -0.00779 0.00296 0.04269 68 3PY 0.08715 0.01130 0.03903 -0.14187 -0.14024 69 3PZ 0.00627 -0.01743 0.02338 -0.03565 0.06134 70 4S 0.03388 0.12382 0.18112 0.05553 -0.05479 71 4PX -0.00304 -0.00861 -0.00791 -0.00610 0.01245 72 4PY -0.00063 0.00452 0.01047 -0.01095 -0.02739 73 4PZ 0.00066 0.00181 0.00830 -0.00527 0.02274 74 5XX 0.00684 0.00113 -0.00131 0.00105 0.00371 75 5YY 0.00146 0.01298 -0.00518 -0.00386 0.00529 76 5ZZ -0.00743 -0.01801 -0.00871 -0.00199 -0.00266 77 5XY 0.02464 0.00093 0.00616 -0.02768 -0.02248 78 5XZ 0.00135 -0.00549 0.00421 -0.00843 0.01103 79 5YZ -0.00252 0.00544 -0.00181 0.00689 0.00775 80 6 H 1S 0.01703 -0.08869 0.09594 -0.07202 -0.09354 81 2S 0.00314 -0.02051 0.04257 -0.03001 -0.05591 82 7 H 1S 0.07266 -0.04727 -0.04543 0.11651 -0.12152 83 2S 0.00889 -0.01085 -0.02382 0.04414 -0.07816 84 8 H 1S 0.07425 -0.04975 -0.03580 0.11388 0.09746 85 2S 0.01323 -0.00973 -0.01598 0.04790 0.06424 86 9 H 1S 0.07648 0.03980 -0.06565 -0.11730 0.09774 87 2S 0.01223 0.00603 -0.03032 -0.04557 0.06178 88 10 H 1S 0.07462 0.04098 -0.08332 -0.10644 -0.06682 89 2S 0.01262 0.00639 -0.03353 -0.04456 -0.03751 90 11 H 1S 0.02418 -0.07230 0.11494 -0.06736 0.12954 91 2S 0.00070 -0.01195 0.03919 -0.02555 0.08642 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.48617 -0.44231 -0.42171 -0.37765 -0.37673 1 1 O 1S -0.02897 -0.01070 0.01297 0.01240 -0.01755 2 2S 0.06344 0.02747 -0.01745 -0.02578 0.03525 3 2PX -0.15466 0.18223 0.25531 0.02589 0.12528 4 2PY -0.18475 -0.05101 -0.10650 0.20808 -0.00187 5 2PZ -0.06107 -0.08228 0.26232 0.10986 -0.15634 6 3S 0.11261 0.02805 -0.08843 -0.03450 0.08839 7 3PX -0.08745 0.10221 0.13975 0.01198 0.08967 8 3PY -0.11407 -0.03369 -0.07553 0.13702 0.00268 9 3PZ -0.03024 -0.05353 0.15922 0.07703 -0.10236 10 4XX 0.00977 0.00396 -0.00051 -0.00472 -0.00181 11 4YY -0.01489 -0.00267 -0.00849 0.00951 -0.00006 12 4ZZ 0.00064 -0.00521 0.01586 0.00250 -0.00941 13 4XY -0.01369 0.00643 0.00706 0.00584 0.00591 14 4XZ -0.00379 0.00051 0.00816 0.00030 0.00420 15 4YZ -0.00829 -0.00440 0.00753 0.01054 -0.00635 16 2 C 1S -0.00224 0.01925 0.01856 -0.01480 0.00062 17 2S 0.00797 -0.03739 -0.04430 0.03473 0.00393 18 2PX 0.23022 -0.00562 -0.24787 -0.11320 -0.03277 19 2PY -0.17873 -0.00947 -0.16114 0.19247 0.08892 20 2PZ 0.04379 -0.22917 0.09106 -0.02459 -0.02501 21 3S -0.00036 -0.06317 -0.02414 0.04548 -0.02114 22 3PX 0.10467 -0.00109 -0.11701 -0.04148 0.01201 23 3PY -0.08799 -0.00885 -0.05427 0.10939 0.03181 24 3PZ -0.00013 -0.10389 0.04388 -0.00386 -0.01061 25 4XX -0.00228 0.00607 0.01074 0.00450 -0.00314 26 4YY 0.00208 0.00672 -0.00688 -0.00796 0.00367 27 4ZZ 0.00484 -0.01121 0.00116 -0.00066 -0.00250 28 4XY -0.00145 0.00558 0.01838 0.01213 0.00756 29 4XZ -0.01203 0.00637 0.00728 0.00324 0.00992 30 4YZ 0.00575 0.00750 0.00334 -0.00849 0.00725 31 3 C 1S 0.00069 -0.01069 -0.01581 0.01010 -0.00075 32 2S -0.00584 0.02178 0.03465 -0.02265 -0.00183 33 2PX 0.22212 0.09828 0.10073 0.25360 0.10338 34 2PY 0.10930 -0.01910 0.20149 -0.20831 0.01508 35 2PZ -0.01536 0.10107 -0.08596 -0.06095 0.31655 36 3S 0.01942 0.03355 0.03552 -0.03383 0.01849 37 3PX 0.08770 0.04345 0.06304 0.11403 0.02618 38 3PY 0.04541 -0.01220 0.10776 -0.08558 0.00257 39 3PZ 0.00937 0.04574 -0.03695 -0.03927 0.16178 40 4XX -0.00224 0.00031 0.00337 -0.01110 0.00856 41 4YY 0.00153 0.00153 -0.00991 0.00569 0.00517 42 4ZZ 0.00725 -0.00277 0.00937 0.00864 -0.01538 43 4XY -0.00295 0.00664 0.00632 0.01062 0.01012 44 4XZ 0.00685 -0.00073 0.00224 0.00089 0.01773 45 4YZ 0.00412 0.01015 0.00333 -0.00302 0.00094 46 4 C 1S -0.00156 0.01140 0.02368 0.02228 0.00592 47 2S 0.00477 -0.02623 -0.04765 -0.05033 -0.01236 48 2PX -0.05403 -0.04763 -0.00985 -0.24140 -0.09273 49 2PY 0.19599 -0.05337 -0.04115 0.28552 -0.01984 50 2PZ -0.00515 0.32534 -0.06761 0.03275 -0.21419 51 3S -0.01332 -0.01657 -0.06499 -0.08331 -0.02014 52 3PX -0.02640 -0.02422 -0.00608 -0.11200 -0.05831 53 3PY 0.10129 -0.02386 -0.02020 0.14192 -0.00271 54 3PZ -0.00686 0.15357 -0.02840 0.02018 -0.11521 55 4XX 0.00133 0.00381 0.01064 -0.01226 0.00640 56 4YY -0.00729 -0.00343 -0.00415 0.00444 0.00268 57 4ZZ 0.00959 0.00170 -0.00372 0.01377 -0.00766 58 4XY 0.00342 0.00653 0.00538 0.00031 0.00312 59 4XZ 0.00148 -0.00323 -0.00308 0.00247 0.01304 60 4YZ -0.00198 0.01439 -0.00480 -0.00296 -0.01380 61 5 S 1S 0.01192 0.00971 0.01690 -0.00397 0.00138 62 2S -0.05561 -0.04445 -0.07769 0.01805 -0.00651 63 2PX 0.06079 0.02605 0.04960 -0.00643 0.01092 64 2PY 0.02925 -0.05785 -0.05414 0.01962 -0.06658 65 2PZ 0.00907 -0.03770 -0.05339 -0.01291 0.05697 66 3S 0.11787 0.10023 0.17340 -0.04235 0.01402 67 3PX -0.15099 -0.06412 -0.12315 0.01517 -0.02705 68 3PY -0.07243 0.14526 0.13680 -0.05154 0.17166 69 3PZ -0.02285 0.09472 0.13413 0.03312 -0.14543 70 4S 0.10163 0.06238 0.12090 -0.02979 0.01416 71 4PX -0.02587 -0.01772 -0.03292 0.00451 -0.00782 72 4PY -0.01747 0.03377 0.03526 0.01613 0.05114 73 4PZ -0.00806 0.02557 0.05227 0.02053 -0.06829 74 5XX -0.03416 -0.00417 -0.00376 -0.00165 -0.00171 75 5YY 0.02088 -0.00567 -0.00737 0.00798 -0.00299 76 5ZZ 0.00410 0.00249 0.00013 -0.00265 0.00327 77 5XY -0.01068 0.02202 0.01665 -0.02553 0.01772 78 5XZ -0.00166 0.01137 0.01914 0.00251 -0.01366 79 5YZ 0.00566 0.01117 -0.02142 -0.00047 -0.00828 80 6 H 1S 0.14478 0.02650 -0.09318 -0.11572 -0.05233 81 2S 0.08945 0.02310 -0.06714 -0.10581 -0.05529 82 7 H 1S 0.04031 -0.03473 0.08599 0.07051 -0.19474 83 2S 0.03974 -0.02840 0.06003 0.06116 -0.16497 84 8 H 1S 0.11339 0.08283 0.09547 0.03073 0.17476 85 2S 0.07695 0.06449 0.06450 0.03200 0.16700 86 9 H 1S 0.05436 0.14666 -0.07393 0.09676 -0.14285 87 2S 0.03876 0.10838 -0.05605 0.08751 -0.12396 88 10 H 1S 0.07956 -0.17381 -0.00906 0.11821 0.10719 89 2S 0.04816 -0.13125 0.00170 0.11124 0.08495 90 11 H 1S 0.03037 -0.15020 0.04406 -0.00480 -0.02308 91 2S 0.03531 -0.10197 0.03640 -0.00696 -0.02506 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.34093 -0.33006 -0.29994 -0.20803 -0.01695 1 1 O 1S 0.05201 0.00500 -0.01209 -0.01187 -0.06993 2 2S -0.10874 -0.01345 0.02617 0.02061 0.10921 3 2PX 0.06225 -0.06434 -0.16607 0.05069 -0.21479 4 2PY 0.32398 0.20254 -0.26291 0.09811 0.21793 5 2PZ 0.19581 0.02022 0.33492 -0.33056 0.10676 6 3S -0.22143 0.00580 0.04666 0.07181 0.67227 7 3PX 0.03459 -0.03254 -0.12172 0.05409 -0.23039 8 3PY 0.22570 0.15083 -0.19417 0.07485 0.25945 9 3PZ 0.13668 0.01630 0.25152 -0.26160 0.12542 10 4XX 0.00597 -0.00812 -0.00192 -0.00449 -0.03429 11 4YY 0.01682 0.01392 -0.01414 0.00280 -0.01343 12 4ZZ 0.00352 -0.00232 0.01058 -0.00884 -0.02276 13 4XY 0.00022 -0.00762 -0.00553 0.00353 -0.00060 14 4XZ -0.00103 -0.00033 -0.00851 -0.00881 -0.00094 15 4YZ 0.01386 0.00506 0.00997 -0.00183 0.00820 16 2 C 1S -0.01582 0.01910 0.00756 0.01043 0.00047 17 2S 0.03338 -0.04609 -0.01965 -0.03165 -0.00666 18 2PX -0.00389 0.05797 0.10606 0.04228 0.10157 19 2PY -0.14368 -0.19400 0.08752 0.00623 0.04780 20 2PZ -0.20813 0.05081 -0.14942 0.03385 0.04676 21 3S 0.06399 -0.07200 -0.01146 -0.03053 0.05373 22 3PX -0.00169 0.03268 0.01108 0.04028 0.13094 23 3PY -0.02358 -0.06424 0.03181 0.05661 0.08753 24 3PZ -0.07066 0.04506 -0.04410 -0.01707 0.11841 25 4XX 0.01883 0.01206 0.00803 -0.00565 0.01021 26 4YY -0.00276 -0.00823 0.01519 -0.00529 -0.00606 27 4ZZ -0.01766 0.00188 -0.02462 0.01245 -0.00620 28 4XY -0.01214 -0.01035 0.00472 -0.00786 -0.00735 29 4XZ 0.00030 -0.00245 -0.01421 0.00561 0.00069 30 4YZ 0.00519 0.00206 -0.00022 0.00376 -0.00454 31 3 C 1S 0.01227 0.02348 -0.01668 0.01216 -0.02176 32 2S -0.01737 -0.05377 0.04076 -0.02253 0.03059 33 2PX -0.03537 0.17289 -0.00215 0.01105 -0.08301 34 2PY 0.13594 0.15124 -0.14628 0.05668 0.07791 35 2PZ 0.10898 -0.05569 0.09419 -0.00251 -0.00197 36 3S -0.09301 -0.10801 0.07385 -0.10941 0.26839 37 3PX -0.00364 0.09066 0.06107 -0.01976 -0.12875 38 3PY 0.06784 0.05890 -0.07769 0.05609 0.12892 39 3PZ 0.02182 -0.05497 0.05137 -0.03531 -0.05518 40 4XX 0.00403 0.00992 0.00305 0.00082 -0.00555 41 4YY 0.00830 -0.01005 0.00385 -0.00075 0.00435 42 4ZZ -0.01150 0.00525 -0.00770 0.00051 -0.00279 43 4XY -0.00195 0.00721 -0.00206 -0.00029 -0.00730 44 4XZ 0.00610 0.00359 0.00294 0.00291 -0.00127 45 4YZ 0.00786 0.00588 -0.00260 -0.00158 -0.00261 46 4 C 1S 0.00248 -0.01014 -0.01882 0.00641 0.02595 47 2S -0.00525 0.01404 0.03247 -0.00838 -0.03551 48 2PX 0.18401 -0.17122 -0.09693 0.01701 0.10527 49 2PY 0.11411 -0.15112 -0.08976 0.02828 0.06122 50 2PZ -0.05416 0.03380 -0.09622 -0.08456 -0.00452 51 3S -0.00923 0.09333 0.14305 -0.06713 -0.29833 52 3PX 0.14399 -0.07907 -0.07471 0.03768 0.03065 53 3PY 0.05960 -0.10419 -0.06251 0.01498 0.18082 54 3PZ -0.02724 0.01473 -0.03277 0.00059 0.01859 55 4XX -0.00304 0.00198 0.00044 -0.00203 0.02047 56 4YY -0.00025 0.00386 0.00524 0.00293 -0.01097 57 4ZZ -0.00062 -0.00379 -0.00519 -0.00017 -0.00492 58 4XY -0.00655 0.01475 0.00022 -0.00025 -0.00344 59 4XZ 0.00335 -0.00074 0.00052 -0.00895 -0.00516 60 4YZ -0.00329 0.00359 -0.01235 -0.01772 -0.00009 61 5 S 1S 0.00979 -0.01583 -0.00802 0.00151 -0.01191 62 2S -0.04167 0.07688 0.03836 -0.00932 0.05434 63 2PX 0.00556 -0.18171 -0.06161 -0.03032 0.08120 64 2PY 0.10620 -0.05430 -0.00840 0.02026 -0.17458 65 2PZ -0.00799 0.02653 -0.09884 -0.23204 -0.03359 66 3S 0.11297 -0.15633 -0.08085 0.00911 -0.13574 67 3PX -0.01261 0.47311 0.16092 0.08177 -0.22608 68 3PY -0.27772 0.14339 0.02383 -0.05514 0.48259 69 3PZ 0.02004 -0.06853 0.25862 0.62496 0.09364 70 4S 0.04493 -0.21152 -0.11512 0.06544 -0.11555 71 4PX -0.01746 0.16489 0.04868 0.07895 -0.26907 72 4PY -0.04634 0.05435 -0.03841 -0.01762 0.67723 73 4PZ 0.02171 -0.02554 0.13790 0.37474 0.12355 74 5XX 0.01891 0.02498 -0.00544 0.00420 0.01036 75 5YY -0.02039 0.01251 0.03290 -0.01722 0.02341 76 5ZZ -0.00034 -0.01419 -0.01914 0.00943 -0.02822 77 5XY -0.03724 0.00829 0.00993 -0.00042 -0.10693 78 5XZ -0.00169 -0.00879 0.02004 -0.00819 -0.02028 79 5YZ -0.00696 0.00491 -0.01773 0.01663 0.02249 80 6 H 1S 0.13984 0.08860 0.05356 -0.00087 0.04855 81 2S 0.13693 0.10472 0.07670 0.01574 0.08522 82 7 H 1S -0.10076 0.04500 -0.05850 -0.00939 -0.00731 83 2S -0.11307 0.04097 -0.09292 0.00732 -0.09596 84 8 H 1S 0.05852 0.10343 0.00298 0.01475 -0.04246 85 2S 0.06785 0.12773 -0.03412 0.04342 -0.13251 86 9 H 1S -0.00715 -0.01390 -0.08124 -0.07152 -0.02792 87 2S -0.01150 -0.01806 -0.11454 -0.10169 -0.07897 88 10 H 1S 0.05198 -0.05707 0.05297 0.07545 -0.03220 89 2S 0.05088 -0.06314 0.05835 0.12381 -0.08587 90 11 H 1S -0.13018 0.02074 -0.14951 0.04914 -0.01280 91 2S -0.14834 0.01572 -0.17221 0.10465 -0.11383 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.06167 0.08924 0.10682 0.13812 0.14501 1 1 O 1S -0.02226 0.01016 -0.00139 -0.04564 0.03456 2 2S 0.01932 0.00266 -0.01632 0.04737 -0.04533 3 2PX -0.05156 0.07412 -0.00431 0.16548 -0.10387 4 2PY 0.18737 -0.05074 -0.03900 0.01330 -0.00587 5 2PZ -0.00823 -0.05314 0.04662 0.10681 -0.04212 6 3S 0.30308 -0.16293 0.10619 0.60436 -0.45920 7 3PX -0.07156 0.03895 0.02877 0.33737 -0.18868 8 3PY 0.25825 -0.03300 -0.00131 0.06331 -0.08866 9 3PZ -0.00578 -0.05844 0.08166 0.20130 -0.07456 10 4XX -0.00271 0.01395 -0.00471 -0.02671 0.00827 11 4YY -0.01184 0.01046 -0.00355 -0.01732 0.01138 12 4ZZ -0.01810 0.00583 -0.00607 -0.01899 0.01569 13 4XY 0.00777 -0.00657 0.00359 0.00409 -0.00227 14 4XZ 0.00081 0.00255 -0.00137 -0.00147 -0.00635 15 4YZ 0.00061 -0.00020 -0.00634 0.00636 -0.00199 16 2 C 1S -0.00241 -0.06220 0.00764 0.08200 0.07670 17 2S 0.01630 0.09034 0.02361 -0.12474 -0.07362 18 2PX -0.02303 0.10801 0.09334 0.10443 -0.25663 19 2PY -0.08897 -0.03033 -0.02947 0.16172 0.04174 20 2PZ 0.02900 0.04859 -0.12626 -0.02134 -0.16382 21 3S -0.00960 0.95217 -0.28691 -1.22420 -1.49618 22 3PX 0.02505 0.20514 0.40760 0.29585 -0.78481 23 3PY -0.14337 -0.18949 -0.27877 0.49180 -0.13290 24 3PZ 0.13318 0.13111 -0.23756 -0.05340 -0.44858 25 4XX 0.00138 -0.00535 -0.00151 0.01512 -0.00070 26 4YY -0.00593 -0.00339 -0.00573 -0.01368 0.01379 27 4ZZ 0.00208 -0.00281 0.00933 0.00499 0.01412 28 4XY -0.00487 0.01090 0.00489 0.01409 -0.00501 29 4XZ 0.00594 0.00176 0.00222 0.00620 -0.01079 30 4YZ -0.00617 -0.00258 -0.01328 0.00369 -0.00528 31 3 C 1S -0.02605 -0.05882 -0.00908 0.07775 -0.09053 32 2S 0.01414 0.08420 -0.01022 -0.08072 0.09564 33 2PX 0.01045 0.16474 -0.06312 0.06097 0.00736 34 2PY 0.02977 0.07500 -0.08091 -0.07008 0.01144 35 2PZ -0.04419 -0.05718 -0.21940 0.00668 -0.02481 36 3S 0.49686 0.96920 0.25796 -1.38839 1.61183 37 3PX -0.04163 0.43601 -0.36214 0.42103 0.05740 38 3PY -0.08426 0.25988 -0.31974 -0.44631 -0.08243 39 3PZ -0.17105 -0.22923 -0.44355 0.03827 0.03602 40 4XX 0.01307 -0.00941 0.00160 0.00537 -0.00796 41 4YY -0.01363 0.01017 0.00855 0.00773 -0.00113 42 4ZZ -0.00680 -0.01108 -0.01300 0.00226 -0.00825 43 4XY 0.00436 -0.00874 -0.00122 -0.01914 0.01150 44 4XZ 0.00224 -0.00209 0.01942 -0.00240 -0.00409 45 4YZ 0.00208 -0.00495 0.00451 0.00023 0.01201 46 4 C 1S -0.11000 -0.03991 0.01851 -0.10054 0.01384 47 2S 0.16395 0.03988 -0.01117 0.08901 -0.01087 48 2PX -0.26808 0.07129 0.02843 0.15228 -0.05369 49 2PY -0.16222 0.20883 0.01813 0.12359 0.15827 50 2PZ -0.01494 0.02878 -0.25004 -0.01779 0.01336 51 3S 1.31253 0.77403 -0.40525 1.81795 -0.11346 52 3PX -0.63946 0.01644 0.02687 0.58406 -0.30113 53 3PY -0.24552 0.48963 0.17970 0.15507 0.50935 54 3PZ -0.01858 0.11226 -0.76551 -0.11942 0.13268 55 4XX -0.00384 0.00381 -0.00133 -0.01213 0.00884 56 4YY -0.01304 0.00113 0.00074 -0.00322 -0.00032 57 4ZZ -0.00767 -0.01328 0.00434 -0.00787 -0.00648 58 4XY -0.01204 0.01369 0.00562 0.01100 -0.01027 59 4XZ -0.00388 -0.00573 -0.00542 0.00455 0.00094 60 4YZ 0.00350 0.00143 0.02098 0.00039 -0.00344 61 5 S 1S -0.02545 0.02064 0.00251 0.00926 -0.00154 62 2S 0.12741 -0.07019 -0.01763 -0.02384 -0.00516 63 2PX 0.12109 -0.06065 -0.01382 0.01130 -0.00846 64 2PY 0.07364 -0.01305 -0.01259 -0.02948 -0.01407 65 2PZ -0.02010 0.00328 0.00286 0.01055 0.02435 66 3S -0.26047 0.31504 0.01100 0.16711 -0.05634 67 3PX -0.34191 0.17215 0.03785 -0.03877 0.01811 68 3PY -0.20980 0.04524 0.04435 0.09967 0.03991 69 3PZ 0.05599 -0.00997 -0.02487 -0.03249 -0.08141 70 4S -0.78949 0.02712 0.20883 -0.06885 0.19412 71 4PX -0.78455 0.30876 0.18483 -0.00946 0.19066 72 4PY -0.48359 -0.00844 0.08603 -0.02900 0.09159 73 4PZ 0.10337 -0.02696 0.18600 -0.00846 -0.00490 74 5XX 0.02869 -0.02060 -0.01700 0.03315 -0.03250 75 5YY 0.06488 0.00851 -0.00584 -0.02488 0.01528 76 5ZZ -0.06949 0.02207 0.01482 -0.00142 0.00900 77 5XY 0.05468 0.00125 -0.00516 0.00300 -0.03425 78 5XZ -0.02416 0.00301 -0.04572 0.00446 0.01671 79 5YZ 0.01432 0.00451 -0.02493 -0.02562 0.00362 80 6 H 1S 0.00278 -0.05865 -0.05043 -0.03815 0.05260 81 2S -0.08069 -0.75181 -0.59421 0.53536 1.01995 82 7 H 1S -0.01243 -0.02578 -0.08014 0.01154 -0.03544 83 2S -0.31705 -0.75160 -0.82481 0.45466 -0.67682 84 8 H 1S 0.05045 -0.05240 0.05433 -0.05680 0.01972 85 2S 0.07309 -0.88048 0.79608 0.26721 -0.52707 86 9 H 1S -0.01604 -0.01637 0.08229 -0.01832 -0.03996 87 2S -0.33349 -0.69844 1.01494 -0.67964 -0.40181 88 10 H 1S -0.03596 -0.03532 -0.07207 -0.02295 0.00940 89 2S -0.50988 -0.63782 -0.78144 -0.81527 -0.27642 90 11 H 1S 0.01922 0.00642 0.04225 0.03160 0.06142 91 2S -0.06493 -0.52306 0.52771 0.70861 1.07671 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16730 0.17490 0.19911 0.22934 0.24492 1 1 O 1S -0.04042 -0.01820 0.01722 -0.00508 0.03511 2 2S 0.06292 0.01320 -0.00182 0.03598 -0.00129 3 2PX 0.16948 0.13879 -0.04018 0.04477 -0.24990 4 2PY 0.09191 -0.00614 0.03320 -0.05400 0.01644 5 2PZ 0.08517 -0.03299 0.02558 0.04906 -0.07693 6 3S 0.52054 0.25917 -0.31274 -0.05062 -0.72752 7 3PX 0.27617 0.25241 -0.14943 0.06115 -0.53413 8 3PY 0.17568 0.01332 0.00445 -0.17356 -0.08125 9 3PZ 0.18717 -0.08324 0.00865 0.10284 -0.20810 10 4XX -0.01078 -0.01989 0.01638 0.01365 0.01320 11 4YY -0.00972 -0.00166 0.00386 -0.00388 0.02441 12 4ZZ -0.01340 -0.01090 0.01450 0.00742 0.02915 13 4XY -0.00178 -0.00120 -0.00434 0.01359 -0.00196 14 4XZ -0.00018 0.00501 -0.00624 -0.00546 0.00167 15 4YZ -0.00007 0.00317 -0.00622 0.01110 -0.00333 16 2 C 1S 0.07984 0.03507 -0.01622 -0.05681 -0.06933 17 2S -0.10408 -0.04783 0.04836 0.04602 0.05488 18 2PX 0.22357 -0.08825 0.04185 0.07208 -0.14910 19 2PY -0.10436 0.13391 -0.05861 0.34114 -0.06607 20 2PZ -0.09208 0.31521 -0.11723 -0.16650 -0.10464 21 3S -1.12932 -0.59211 0.14663 1.21239 1.25745 22 3PX 0.60368 -0.36733 0.15772 0.13983 -0.97689 23 3PY -0.32949 0.33985 -0.40026 1.54360 0.18308 24 3PZ -0.25278 0.89930 -0.76086 -0.59724 -0.59888 25 4XX 0.01498 0.00967 -0.00203 0.00906 0.00303 26 4YY -0.00142 0.00225 0.00656 -0.02169 -0.00662 27 4ZZ -0.00218 -0.00982 0.00327 0.00429 0.00430 28 4XY 0.01565 0.00512 0.00363 -0.00785 0.00185 29 4XZ 0.00943 0.00616 0.00063 -0.00153 -0.02591 30 4YZ 0.00306 0.00640 0.01337 0.01767 -0.00346 31 3 C 1S -0.06676 -0.03634 -0.00130 0.04572 0.07236 32 2S 0.04991 0.03184 -0.00547 -0.02566 -0.04434 33 2PX 0.19848 0.09822 -0.04561 -0.00219 0.30414 34 2PY 0.02755 0.04212 0.11167 0.34240 -0.06173 35 2PZ 0.05897 0.04451 0.32499 -0.12510 0.02167 36 3S 1.22983 0.62790 0.08935 -0.98323 -1.52236 37 3PX 0.45602 0.39095 -0.33837 0.17153 1.54603 38 3PY -0.08096 -0.08570 0.41220 1.70705 0.03582 39 3PZ 0.33850 0.14009 1.45417 -0.46215 0.02155 40 4XX 0.00245 0.00270 -0.01114 -0.01288 0.01569 41 4YY -0.01768 -0.01422 0.00598 0.02360 0.00688 42 4ZZ -0.00227 0.00120 0.00739 -0.00502 -0.01570 43 4XY -0.01543 0.00085 -0.00077 0.00805 -0.00297 44 4XZ 0.00147 0.00429 0.00928 -0.00324 -0.00910 45 4YZ 0.00297 -0.01594 0.00498 -0.01725 0.00701 46 4 C 1S 0.02220 0.01619 0.00504 0.02124 -0.05632 47 2S 0.01084 -0.02962 0.02474 -0.04390 0.03509 48 2PX 0.06326 -0.02187 -0.12272 -0.16491 0.18718 49 2PY -0.20933 0.00017 0.11306 -0.07213 -0.12081 50 2PZ 0.03625 -0.23836 -0.16767 -0.02316 -0.14667 51 3S -0.70628 -0.14723 -0.28025 -0.30846 1.25809 52 3PX 0.10403 -0.03286 -0.56487 -0.40114 1.01474 53 3PY -0.65458 -0.09984 0.45418 -0.27570 -0.81586 54 3PZ 0.00866 -0.85504 -0.85685 0.09122 -0.46685 55 4XX 0.00072 -0.00469 0.01647 0.01793 -0.01811 56 4YY -0.00577 0.00412 -0.01619 -0.00724 0.00278 57 4ZZ 0.01297 0.00422 0.00025 -0.00612 0.00710 58 4XY -0.00334 -0.00437 -0.00362 0.01593 0.01711 59 4XZ 0.00461 0.00134 0.01061 -0.01247 0.00704 60 4YZ -0.00306 0.00555 0.00086 -0.00361 -0.01161 61 5 S 1S -0.00595 0.00191 -0.00051 -0.00687 -0.01575 62 2S 0.01298 -0.00493 -0.00789 0.02364 0.05207 63 2PX 0.00683 -0.00608 0.00750 -0.00877 0.00355 64 2PY 0.03198 0.02246 0.00844 -0.00284 -0.06674 65 2PZ 0.01709 0.00375 0.01059 0.02435 0.01633 66 3S -0.11171 0.03411 -0.03585 -0.10964 -0.25477 67 3PX -0.02049 0.02436 -0.04946 0.03895 0.01379 68 3PY -0.10874 -0.07348 -0.02673 0.02822 0.22297 69 3PZ -0.06092 -0.01975 -0.04895 -0.07735 -0.06647 70 4S 0.02340 -0.02877 0.12334 -0.10883 -0.09513 71 4PX -0.10986 -0.03680 0.26623 -0.15637 -0.49890 72 4PY -0.02899 -0.07642 -0.01634 -0.36820 0.06591 73 4PZ 0.04587 0.12073 0.20420 -0.06828 0.15206 74 5XX 0.01178 0.01997 -0.06637 -0.01338 0.05321 75 5YY -0.02603 -0.03432 0.05347 0.04227 -0.04103 76 5ZZ -0.00330 0.01697 -0.00026 -0.02332 -0.01485 77 5XY 0.01340 0.01385 -0.01417 0.04956 -0.00330 78 5XZ -0.00270 -0.02652 -0.03902 0.04631 -0.00476 79 5YZ -0.01275 -0.02969 -0.02212 -0.01079 0.01116 80 6 H 1S -0.03469 0.03746 -0.00032 0.06313 0.01413 81 2S -0.47754 1.29211 -0.72257 0.30317 -0.11206 82 7 H 1S -0.00163 0.00634 0.06053 -0.04145 -0.06359 83 2S -0.27413 -0.12504 1.63501 -0.32472 0.05107 84 8 H 1S -0.06356 -0.03427 -0.00227 -0.05173 -0.00118 85 2S -1.18603 -0.69459 -0.83662 -0.35681 -0.61990 86 9 H 1S 0.02926 0.07498 -0.00610 -0.02684 0.01433 87 2S 0.55607 1.12764 0.50520 0.26061 0.56457 88 10 H 1S 0.05082 -0.01978 -0.05296 -0.05591 0.04153 89 2S 0.88919 -0.66309 -1.12793 0.16695 -0.09310 90 11 H 1S 0.01295 -0.05445 0.01097 0.03335 0.03944 91 2S 0.88574 -0.96617 0.54031 0.46955 0.11542 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.34868 0.37087 0.38799 0.39986 0.50217 1 1 O 1S 0.00945 0.00953 0.01317 0.00362 0.00689 2 2S -0.03846 0.09737 -0.01791 0.03839 0.02841 3 2PX 0.08339 -0.08274 0.03638 0.04051 0.00372 4 2PY 0.00580 0.20095 -0.09710 0.03959 0.02621 5 2PZ 0.04034 0.07951 -0.00276 -0.01011 -0.06198 6 3S -0.11211 -0.56535 -0.15407 -0.17136 -0.02178 7 3PX 0.25412 0.23608 -0.07961 0.12275 0.05809 8 3PY -0.06184 -0.09480 -0.21717 -0.06043 -0.12663 9 3PZ 0.00438 0.05814 0.01347 -0.11236 0.02129 10 4XX -0.03661 0.02277 0.02102 0.01591 0.06446 11 4YY 0.00641 -0.00133 -0.02370 0.00260 -0.02537 12 4ZZ 0.00892 0.07133 0.01676 0.01895 0.01924 13 4XY 0.01385 0.06039 -0.01802 0.00815 0.00019 14 4XZ -0.00072 0.01681 -0.01216 0.01947 0.03431 15 4YZ -0.00453 -0.01282 0.00726 -0.02671 0.01699 16 2 C 1S 0.01276 0.01499 -0.01742 0.00442 -0.01028 17 2S -0.06298 0.09117 0.00871 0.07765 0.00466 18 2PX 0.15319 -0.07569 -0.00273 -0.00072 -0.17127 19 2PY -0.00922 0.00975 -0.02141 0.01566 -0.48778 20 2PZ 0.03663 0.00818 -0.00062 0.03883 -0.08916 21 3S -0.22305 -0.46813 0.36834 -0.12708 0.08344 22 3PX 0.10714 0.50221 -0.15300 0.29869 0.08004 23 3PY -0.15327 -0.18512 0.36913 -0.13833 0.83546 24 3PZ 0.26853 0.19488 -0.18814 0.25705 0.14175 25 4XX 0.01115 0.02950 0.00591 0.02872 0.00580 26 4YY -0.00660 -0.00994 -0.01550 0.00452 -0.00646 27 4ZZ -0.01422 0.00286 0.01108 -0.00650 -0.01753 28 4XY -0.00100 -0.00709 0.00437 -0.00372 -0.01848 29 4XZ 0.00497 -0.00672 -0.00716 -0.00797 -0.01418 30 4YZ -0.00035 -0.01481 0.01262 0.00625 0.02967 31 3 C 1S -0.01472 0.00287 0.03270 0.01173 -0.00847 32 2S -0.02388 -0.01886 -0.01997 -0.03815 0.09927 33 2PX 0.00621 0.04412 -0.00105 -0.07645 -0.24856 34 2PY 0.01444 0.03495 0.10606 0.00446 0.12676 35 2PZ 0.03025 0.02815 -0.03227 -0.04147 -0.18777 36 3S 0.39060 0.33771 -0.57567 0.08086 -0.38721 37 3PX -0.38238 0.03688 0.52316 0.06254 0.36328 38 3PY -0.24352 -0.08863 0.10750 -0.10498 -0.07429 39 3PZ 0.00787 -0.06701 -0.16093 -0.07068 0.10137 40 4XX -0.00964 0.01995 0.03433 0.01103 0.01138 41 4YY 0.00161 0.00311 -0.00744 -0.00360 -0.05506 42 4ZZ 0.00011 -0.00719 -0.01224 -0.00003 0.04478 43 4XY -0.00360 -0.00127 -0.01084 -0.00397 -0.03648 44 4XZ 0.00816 0.01179 -0.00009 -0.01461 -0.03946 45 4YZ 0.00088 0.00189 0.00065 -0.01105 0.01566 46 4 C 1S 0.01186 0.00296 -0.03284 -0.00660 0.01322 47 2S -0.03320 0.09161 0.23919 0.09849 -0.06056 48 2PX 0.04797 0.03266 0.06145 0.05223 0.12938 49 2PY 0.18951 -0.05785 -0.06078 -0.00583 0.05216 50 2PZ 0.04166 0.01852 -0.05672 0.13649 -0.42767 51 3S -0.10919 -0.57274 -0.24844 -0.33784 0.28787 52 3PX -0.00852 0.05252 0.30903 0.06891 -0.19896 53 3PY 0.47738 0.37107 0.12930 0.27754 0.03635 54 3PZ 0.03255 0.04828 0.03226 -0.04720 0.68929 55 4XX -0.00792 0.00948 -0.00103 0.00406 0.03218 56 4YY 0.00668 -0.03626 -0.02766 -0.02289 0.00663 57 4ZZ -0.00639 0.03033 0.04527 0.02011 -0.03099 58 4XY -0.00211 -0.00590 -0.06084 -0.02855 -0.03768 59 4XZ 0.00114 -0.00413 -0.00609 0.00318 -0.00204 60 4YZ 0.00721 0.00826 0.00049 -0.00254 -0.07614 61 5 S 1S -0.04728 -0.02366 -0.01898 -0.02311 0.00024 62 2S 0.03869 -0.02153 -0.00982 -0.01118 -0.00536 63 2PX -0.19406 0.17324 0.04323 0.07820 -0.01979 64 2PY -0.03626 -0.12077 0.24533 0.00784 -0.03025 65 2PZ -0.02732 -0.12772 -0.06373 0.23934 0.00708 66 3S -1.13167 -0.68869 -0.51777 -0.63618 -0.00961 67 3PX 0.75647 -0.72561 -0.20540 -0.35411 0.06747 68 3PY 0.14385 0.48414 -1.01483 -0.03592 0.10900 69 3PZ 0.11478 0.51338 0.26805 -0.98572 -0.00839 70 4S 1.78198 1.57998 1.09724 1.31797 -0.00219 71 4PX -0.35402 1.52115 0.63439 0.94241 -0.00048 72 4PY -0.14153 -0.57180 1.41715 0.10058 -0.25144 73 4PZ -0.19090 -0.62728 -0.37167 1.11439 -0.25281 74 5XX -0.03205 -0.16500 -0.10061 -0.15316 -0.07735 75 5YY -0.13377 0.00194 -0.05833 -0.04951 0.04587 76 5ZZ 0.04145 0.07014 0.05285 0.09466 0.02553 77 5XY -0.02033 -0.00097 -0.07823 -0.01455 -0.02484 78 5XZ 0.01967 0.01988 0.06550 -0.05571 0.20666 79 5YZ -0.04047 -0.01472 -0.01083 -0.00462 0.15524 80 6 H 1S 0.00759 0.01479 -0.00711 0.03392 0.09143 81 2S -0.07922 -0.16164 0.03358 -0.15453 0.09091 82 7 H 1S 0.00727 -0.08039 -0.07459 0.00796 0.21658 83 2S 0.04424 -0.09792 -0.07364 -0.07197 -0.09859 84 8 H 1S 0.01176 0.02940 0.02105 -0.02795 -0.17387 85 2S 0.14721 -0.15984 -0.12443 0.14208 0.02844 86 9 H 1S -0.02571 0.04479 0.01491 -0.03656 -0.30114 87 2S -0.30086 -0.04347 -0.25119 -0.39683 0.03937 88 10 H 1S -0.06537 -0.05489 -0.02564 0.00974 0.22398 89 2S -0.30484 -0.03281 -0.33857 0.03850 -0.05530 90 11 H 1S -0.06579 -0.04500 0.04089 -0.09977 -0.10170 91 2S -0.15140 -0.14012 0.03391 -0.37106 -0.03104 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.51000 0.53698 0.55322 0.59131 0.62137 1 1 O 1S -0.00837 -0.00297 -0.00273 0.00672 -0.01108 2 2S 0.10466 -0.22406 0.04055 -0.01171 0.09769 3 2PX -0.04960 -0.19573 0.07914 -0.03504 -0.04129 4 2PY -0.03628 -0.22733 0.12553 -0.01150 -0.07844 5 2PZ 0.01241 -0.08660 -0.08356 0.07078 -0.00030 6 3S -0.15007 1.16908 0.02165 0.01271 -0.00232 7 3PX 0.06394 0.23577 -0.01009 0.00784 0.09967 8 3PY -0.04020 0.22725 0.08384 -0.09111 -0.03674 9 3PZ -0.01820 0.09990 -0.06583 0.05838 0.07144 10 4XX -0.01743 0.02442 0.03883 0.02786 0.04168 11 4YY 0.06231 -0.05936 -0.00699 -0.02579 -0.00943 12 4ZZ 0.03353 -0.09565 -0.00167 0.00684 0.03679 13 4XY 0.00061 0.05003 -0.00897 0.00887 -0.01445 14 4XZ 0.00161 0.07391 0.01640 0.01317 0.02278 15 4YZ 0.00647 0.00862 -0.00686 -0.00344 -0.00252 16 2 C 1S 0.01241 -0.01982 0.01648 -0.00593 0.03360 17 2S -0.09315 0.39842 0.01132 0.07752 -0.19529 18 2PX 0.24379 -0.71114 -0.05281 -0.23140 -0.14665 19 2PY -0.03243 -0.02954 0.26549 -0.14351 -0.66795 20 2PZ -0.06966 -0.40034 -0.32173 0.19478 0.18350 21 3S 0.17484 -0.86249 0.35986 -0.58581 0.59518 22 3PX -0.13832 1.39185 0.13968 0.52679 0.09938 23 3PY 0.04160 -0.15105 -0.56672 0.05937 1.45236 24 3PZ 0.15877 0.83638 0.76619 -0.43420 -0.44431 25 4XX 0.01421 -0.02790 -0.00312 -0.00547 -0.03833 26 4YY 0.03062 0.02317 0.09123 -0.04083 0.05617 27 4ZZ -0.04275 -0.00663 -0.05382 0.02633 -0.00699 28 4XY -0.04439 -0.04283 0.02742 0.02811 0.00738 29 4XZ -0.00817 -0.01289 0.02539 -0.01045 -0.02466 30 4YZ 0.02143 -0.01363 -0.03981 0.02159 -0.02959 31 3 C 1S -0.00918 0.00050 0.00612 0.00121 -0.04811 32 2S 0.01893 -0.07193 0.00913 -0.20207 0.40114 33 2PX 0.27382 0.13525 -0.00076 0.62121 -0.29407 34 2PY -0.12895 0.13793 -0.59104 -0.06509 -0.41989 35 2PZ -0.18727 0.00992 0.16168 -0.27289 0.27079 36 3S -0.41859 0.18090 0.30491 0.45641 -1.42073 37 3PX -0.36373 -0.40930 0.17846 -1.53687 0.84058 38 3PY 0.22395 -0.26108 0.72389 -0.22354 0.86074 39 3PZ 0.21098 -0.03912 -0.40392 0.78731 -0.57768 40 4XX -0.05920 -0.01585 -0.01705 -0.02919 0.01614 41 4YY -0.02890 0.01507 0.05067 -0.02810 -0.04752 42 4ZZ 0.06131 0.00043 -0.01392 0.03219 0.01833 43 4XY 0.05320 0.04040 -0.00827 -0.03189 0.02084 44 4XZ 0.00864 0.01506 -0.03597 -0.00271 0.01600 45 4YZ -0.01141 -0.01014 -0.05258 0.03805 0.02773 46 4 C 1S -0.00848 -0.00486 -0.02357 -0.02162 0.01438 47 2S -0.01037 -0.05629 0.07275 0.17952 -0.16936 48 2PX -0.47114 0.00012 -0.15599 -0.10352 -0.47568 49 2PY 0.36381 0.28219 -0.19009 -0.47386 0.01439 50 2PZ -0.05104 0.15220 -0.21761 0.05359 0.16764 51 3S -0.23961 -0.05733 -0.11467 -0.96288 0.48069 52 3PX 0.66546 0.09733 0.27815 0.15700 0.79684 53 3PY -0.59824 -0.62344 0.16105 1.63146 0.00885 54 3PZ 0.07832 -0.22956 0.45147 -0.09336 -0.34875 55 4XX -0.08042 -0.01871 0.01723 -0.00491 0.01220 56 4YY 0.00570 -0.03946 -0.01154 0.03312 0.02391 57 4ZZ 0.05032 0.02943 -0.01029 -0.02181 -0.02993 58 4XY -0.00412 0.01742 0.04029 0.09286 -0.01971 59 4XZ 0.01886 -0.00191 -0.01018 0.03238 -0.00040 60 4YZ -0.03704 0.02320 -0.03768 -0.00233 0.03658 61 5 S 1S -0.00468 0.00219 -0.00590 -0.00802 -0.00371 62 2S 0.00475 -0.01656 0.00346 0.00728 -0.00253 63 2PX 0.07596 -0.04404 -0.00741 0.00511 -0.00174 64 2PY 0.01095 0.00904 0.03963 0.02821 0.00342 65 2PZ -0.00066 -0.01533 -0.00981 0.00303 -0.00238 66 3S -0.11100 0.02507 -0.14795 -0.21694 -0.10790 67 3PX -0.29474 0.13901 0.04030 0.04051 0.01485 68 3PY -0.06926 -0.05173 -0.14399 -0.05567 -0.00197 69 3PZ 0.01091 0.05098 0.04852 -0.02314 0.00274 70 4S 0.18857 -0.10685 0.39533 1.02179 0.41348 71 4PX 0.17002 -0.20570 0.12937 0.50595 0.10679 72 4PY 0.26116 0.05604 0.27749 0.40364 0.17288 73 4PZ -0.09104 0.11785 -0.16290 0.08322 0.04580 74 5XX 0.22567 -0.11268 -0.13309 0.01016 -0.01738 75 5YY -0.25356 -0.03543 0.12383 0.12303 -0.01786 76 5ZZ 0.02320 0.08708 0.00419 -0.07324 0.02948 77 5XY -0.03272 0.03627 0.06795 0.15958 0.04138 78 5XZ 0.07550 -0.14712 0.09065 -0.11012 -0.06905 79 5YZ 0.00398 0.03430 0.13283 -0.00656 -0.10410 80 6 H 1S 0.25692 -0.05145 -0.09785 0.00266 0.09299 81 2S -0.16189 -0.19754 -0.00439 -0.01687 0.27037 82 7 H 1S 0.21852 0.02109 -0.00427 0.22065 -0.19734 83 2S -0.04434 0.05533 -0.14676 0.28286 -0.28174 84 8 H 1S 0.07374 0.02565 -0.27164 -0.00348 -0.10512 85 2S 0.00423 0.00813 0.00601 0.28448 -0.31219 86 9 H 1S 0.05809 0.17681 -0.19080 -0.27735 0.05433 87 2S 0.00300 0.07416 -0.10371 -0.30878 0.02310 88 10 H 1S 0.25077 -0.00209 -0.07229 -0.16911 -0.15227 89 2S -0.03823 0.19447 -0.00357 -0.44607 -0.11223 90 11 H 1S -0.17766 -0.15353 -0.24001 0.06374 0.14829 91 2S 0.02255 -0.09100 -0.20490 0.12608 0.24167 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65244 0.68205 0.69914 0.78356 0.82817 1 1 O 1S 0.00292 -0.00429 -0.01335 -0.00350 0.01162 2 2S 0.05852 0.09583 0.00071 -0.10565 -0.39941 3 2PX 0.02191 0.14641 -0.07662 -0.02357 -0.02909 4 2PY 0.11278 -0.02179 -0.21623 0.07455 0.03495 5 2PZ -0.33208 0.16149 -0.17520 -0.18020 0.03684 6 3S -0.21061 -0.04145 0.33605 0.38982 0.51063 7 3PX -0.04324 -0.06323 0.30249 0.04830 0.03904 8 3PY -0.11309 -0.03862 0.14991 -0.01625 -0.16159 9 3PZ 0.15800 -0.02635 0.07347 0.27102 -0.03544 10 4XX 0.02859 0.04771 -0.02051 0.00405 -0.16414 11 4YY -0.00561 0.01056 0.01612 -0.07590 -0.06011 12 4ZZ 0.04031 0.00869 0.00168 -0.00972 -0.09070 13 4XY -0.00088 -0.01252 0.05152 0.02762 -0.02411 14 4XZ -0.04214 0.00960 0.00065 -0.06138 0.01597 15 4YZ 0.04767 -0.00886 0.02359 0.04808 0.00970 16 2 C 1S -0.00630 0.03714 -0.00187 -0.01210 -0.03199 17 2S 0.04639 -0.05107 -0.08826 -0.08151 -0.17195 18 2PX 0.05377 -0.05040 0.08044 -0.17478 -0.06375 19 2PY -0.09755 -0.13664 -0.19171 -0.00180 -0.16607 20 2PZ -0.10995 0.17842 -0.43357 0.23009 0.33840 21 3S 0.09658 0.60116 -0.09832 0.14670 0.52577 22 3PX -0.48406 0.29743 -0.00837 0.89856 0.26807 23 3PY 0.36049 0.81995 0.58375 -0.26900 0.32858 24 3PZ -0.08661 -0.59608 1.43609 -0.36037 -0.50018 25 4XX 0.00143 0.00249 -0.01610 -0.03519 0.03156 26 4YY 0.02942 0.04411 -0.02276 -0.03465 0.04284 27 4ZZ -0.02309 0.02147 -0.02796 0.02984 -0.12012 28 4XY -0.01925 0.00966 -0.05021 0.00555 0.01046 29 4XZ -0.01574 0.00968 -0.02447 0.02802 -0.01799 30 4YZ 0.03500 -0.00498 -0.02139 -0.05575 0.02287 31 3 C 1S 0.01234 0.01298 0.01153 -0.00919 -0.03026 32 2S -0.00937 0.03319 -0.16423 0.13429 -0.09196 33 2PX -0.01060 0.32469 0.20187 0.16517 0.21447 34 2PY -0.22824 -0.61160 0.00299 0.01769 0.03587 35 2PZ -0.31842 0.04605 0.44273 -0.12090 0.08286 36 3S -0.08800 -0.11302 0.72752 -0.57327 0.21944 37 3PX 0.32778 -0.85843 -0.85418 -0.59752 -0.24809 38 3PY 0.56057 1.67882 -0.26002 -0.10837 0.54076 39 3PZ 0.95156 -0.19931 -1.26921 0.06057 -0.34592 40 4XX 0.00167 0.05120 0.07726 -0.00498 -0.00328 41 4YY -0.02947 -0.02893 -0.02936 0.04021 -0.01322 42 4ZZ 0.03479 -0.00263 -0.04884 -0.02189 -0.02986 43 4XY -0.03437 -0.01326 0.02157 0.00928 -0.05421 44 4XZ -0.03994 0.02498 0.03192 0.10579 -0.01615 45 4YZ -0.02428 0.01990 0.00882 0.03710 -0.06180 46 4 C 1S -0.01033 -0.00809 -0.00010 0.00130 -0.00805 47 2S 0.04762 0.15235 -0.02270 0.03209 -0.08722 48 2PX 0.29558 0.60494 0.25714 -0.20668 0.18726 49 2PY 0.02617 0.27283 -0.32301 0.17882 0.32740 50 2PZ 0.21981 -0.08043 -0.16498 -0.15642 -0.10034 51 3S 0.05150 -0.83742 -0.03077 -0.41336 -0.16517 52 3PX -0.59954 -1.44426 -0.62749 0.49325 -0.70616 53 3PY -0.20906 -0.72073 1.18545 -0.34175 -0.36953 54 3PZ -0.88160 0.27444 0.54105 0.34553 0.28698 55 4XX 0.01354 -0.05469 -0.06856 0.01432 0.01095 56 4YY -0.03339 -0.03185 0.10524 -0.05816 0.00252 57 4ZZ 0.01297 0.06716 -0.04296 0.04725 -0.04115 58 4XY 0.00089 0.01309 -0.01331 0.04532 0.00754 59 4XZ 0.06467 -0.01810 -0.03474 -0.06337 -0.03022 60 4YZ 0.05006 -0.01848 0.02259 -0.00827 0.03617 61 5 S 1S 0.00272 0.00278 0.00110 -0.00254 -0.00147 62 2S 0.00581 -0.00276 0.00491 -0.00547 0.00885 63 2PX -0.00380 -0.01040 0.02521 -0.00752 0.03262 64 2PY -0.00240 -0.00996 -0.00464 -0.00805 0.01756 65 2PZ -0.02186 0.00494 0.02858 0.04531 0.00083 66 3S 0.09344 0.07920 0.04260 -0.08693 -0.01363 67 3PX 0.00510 -0.00449 -0.07807 0.02492 -0.17252 68 3PY -0.01318 -0.00422 0.04694 0.03755 -0.09191 69 3PZ 0.09292 -0.02110 -0.11798 -0.19661 -0.00253 70 4S -0.44427 -0.71652 0.10061 0.25441 -0.38262 71 4PX -0.17501 -0.27763 0.20725 0.02787 0.03794 72 4PY -0.18616 -0.46304 -0.13192 0.12871 -0.17888 73 4PZ -0.03107 0.01402 0.01450 0.20633 -0.01658 74 5XX -0.08896 -0.19124 0.35904 -0.11503 0.40045 75 5YY 0.21444 0.08678 -0.22459 0.30904 -0.01137 76 5ZZ -0.12171 0.06323 -0.11572 -0.20478 -0.40006 77 5XY -0.14322 -0.03725 0.02794 -0.10190 -0.04212 78 5XZ 0.03882 -0.01116 0.23873 0.62754 -0.13874 79 5YZ -0.54125 0.21917 -0.09398 -0.10107 0.10480 80 6 H 1S 0.20728 0.20882 0.15768 -0.28465 -0.08544 81 2S 0.16077 0.05708 0.42915 -0.35250 -0.28663 82 7 H 1S 0.21455 -0.02948 -0.02874 -0.31939 -0.23823 83 2S 0.26520 0.08646 -0.37756 0.47456 -0.19398 84 8 H 1S -0.14703 0.24551 0.25091 0.24226 -0.44428 85 2S -0.28414 -0.06299 0.40736 0.02251 0.36090 86 9 H 1S 0.14674 0.08305 0.02536 0.09586 -0.08869 87 2S 0.31529 0.09960 -0.59861 -0.14038 -0.05622 88 10 H 1S -0.17443 0.08669 -0.16836 -0.05941 -0.33848 89 2S -0.18455 0.22816 -0.24669 0.46426 0.45245 90 11 H 1S -0.13191 0.20408 -0.00976 -0.05005 -0.56318 91 2S 0.15487 0.27931 -0.68659 0.07118 0.71213 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83632 0.85944 0.86740 0.88520 0.89113 1 1 O 1S 0.01175 -0.00495 -0.01881 -0.00858 -0.00643 2 2S -0.21879 0.06435 0.27186 0.30696 0.03334 3 2PX -0.08945 -0.06751 -0.11001 -0.24872 -0.26443 4 2PY 0.12377 -0.00418 -0.13463 0.05864 -0.06153 5 2PZ 0.13602 0.02255 -0.09482 0.04463 -0.01903 6 3S 0.28571 -0.06336 -0.31346 -0.38085 0.09673 7 3PX 0.19595 0.15095 0.01766 0.16209 0.29497 8 3PY -0.25945 0.07892 0.33252 0.02243 0.18256 9 3PZ -0.25647 -0.06943 0.12873 0.03486 0.17713 10 4XX -0.01237 0.01500 0.02628 0.09155 -0.02402 11 4YY -0.05587 0.02128 0.07747 0.06873 0.01335 12 4ZZ -0.09252 -0.00009 0.08316 0.08399 0.04088 13 4XY -0.02256 -0.02643 0.03938 0.01663 -0.01176 14 4XZ -0.02458 0.04671 0.02401 -0.01003 0.02826 15 4YZ -0.01472 -0.00733 -0.00864 -0.01317 0.02575 16 2 C 1S -0.02163 -0.00248 0.00602 0.00384 -0.03518 17 2S 0.01261 0.18135 0.04433 0.31324 0.30893 18 2PX 0.31141 0.14911 -0.01033 0.14854 -0.15706 19 2PY -0.38062 -0.09936 0.11320 -0.05997 0.03372 20 2PZ -0.53153 -0.13203 0.08166 -0.01649 0.43971 21 3S 0.17441 -0.62519 -0.25160 -0.65065 -0.24609 22 3PX -0.50625 -0.31795 -0.05048 -0.09934 0.71909 23 3PY 0.83040 -0.01060 -0.44763 0.01571 0.08325 24 3PZ 1.03290 0.21189 -0.15391 -0.04723 -1.09208 25 4XX -0.07807 -0.00159 0.01513 -0.04862 -0.02225 26 4YY -0.02834 0.00800 -0.00761 0.01388 0.06217 27 4ZZ 0.08856 0.00404 -0.01528 0.07865 -0.05259 28 4XY 0.09402 0.02040 -0.03247 0.05380 0.02308 29 4XZ 0.05018 -0.00653 -0.02114 0.00080 0.00750 30 4YZ -0.04296 -0.01370 -0.05756 -0.02180 -0.04761 31 3 C 1S -0.01592 -0.00317 -0.00310 -0.00464 0.00250 32 2S 0.03227 -0.03684 -0.00913 0.28989 0.08799 33 2PX 0.15734 -0.20453 -0.16455 0.25456 0.03204 34 2PY -0.06775 -0.17257 -0.07264 0.11822 -0.18935 35 2PZ -0.16405 -0.74236 -0.28771 0.26675 -0.07897 36 3S -0.07336 0.38238 0.36558 -0.31430 0.16207 37 3PX -0.29585 0.29146 0.44834 -0.67797 -0.43354 38 3PY 0.46621 0.19288 0.02947 -0.10582 1.07539 39 3PZ 0.24178 1.45185 0.75322 -0.57178 0.35897 40 4XX -0.01454 0.05598 0.02497 -0.04582 0.02652 41 4YY 0.02480 0.02347 0.05392 0.06540 0.03397 42 4ZZ -0.01943 -0.07940 -0.07142 0.03644 -0.02936 43 4XY -0.03068 0.01112 0.01174 -0.07988 0.00761 44 4XZ 0.00509 0.10578 0.00616 -0.05162 -0.03982 45 4YZ 0.01732 -0.00817 0.03855 0.00365 -0.01537 46 4 C 1S 0.00292 -0.00602 -0.00845 -0.00458 0.00464 47 2S 0.02088 0.03325 0.20695 0.44831 -0.08372 48 2PX 0.06549 -0.03656 0.16277 0.03754 0.17048 49 2PY 0.03677 -0.06825 0.33429 0.38054 -0.42514 50 2PZ 0.41440 -0.43606 0.50498 -0.42723 0.08524 51 3S -0.32701 0.03535 -0.49930 -1.17983 0.11357 52 3PX -0.51402 -0.18198 -0.23720 -0.23759 -0.99300 53 3PY 0.03340 0.32151 -0.36466 -0.66553 0.44827 54 3PZ -0.85136 0.45230 -0.99647 1.05072 0.00600 55 4XX -0.01678 -0.02314 0.08492 0.09237 -0.07978 56 4YY -0.00663 0.02357 0.06963 -0.02482 -0.00096 57 4ZZ 0.01855 0.00033 -0.10333 0.00252 0.03837 58 4XY -0.02607 -0.00280 0.03621 0.03020 -0.06881 59 4XZ 0.00865 -0.05981 -0.01796 0.03246 0.02552 60 4YZ -0.07600 0.12701 -0.08296 0.05208 -0.05468 61 5 S 1S -0.00182 0.00167 -0.00019 0.00272 0.00481 62 2S 0.01254 -0.00018 0.00147 0.00822 -0.00701 63 2PX 0.01720 -0.00335 0.01292 0.00739 -0.01463 64 2PY -0.00333 -0.00648 0.00910 -0.00187 -0.00554 65 2PZ 0.00278 0.00327 -0.01464 0.01280 -0.00582 66 3S -0.02525 0.04458 -0.00006 0.08542 0.12238 67 3PX -0.06874 0.02769 -0.06875 -0.01515 0.07205 68 3PY -0.00517 0.03631 -0.04320 -0.02107 0.01815 69 3PZ -0.00839 -0.02384 0.07783 -0.07519 0.02709 70 4S -0.10870 0.01473 -0.19165 -0.30660 -0.22577 71 4PX 0.04911 0.03258 -0.02403 -0.12739 -0.07102 72 4PY -0.18787 -0.12414 -0.01854 -0.14025 -0.36955 73 4PZ 0.07776 -0.01912 -0.01049 -0.02396 -0.05339 74 5XX 0.13233 0.08146 0.11368 -0.06731 0.11850 75 5YY -0.02092 -0.19854 -0.10703 -0.18428 -0.47548 76 5ZZ -0.07421 0.12935 -0.00774 0.31090 0.34125 77 5XY -0.19283 0.02914 0.42495 0.23699 -0.14920 78 5XZ 0.00928 -0.16445 0.14614 0.01827 0.12788 79 5YZ 0.03763 0.11150 0.00888 -0.28454 -0.17681 80 6 H 1S -0.66989 -0.13879 0.13431 -0.31042 -0.25684 81 2S 1.41956 0.42520 -0.25713 0.54761 -0.22058 82 7 H 1S -0.18283 -0.41740 -0.29530 0.15171 -0.08665 83 2S 0.34475 1.29385 0.59066 -0.31809 0.31823 84 8 H 1S -0.13584 0.35527 0.15285 -0.36780 -0.09106 85 2S 0.01744 -1.10982 -0.65739 1.05629 -0.14293 86 9 H 1S -0.22543 0.28690 -0.71301 -0.03327 0.10394 87 2S 0.70355 -0.78062 1.41109 -0.15208 -0.23048 88 10 H 1S 0.22706 -0.46066 -0.03636 -0.40135 0.48829 89 2S -0.70937 0.55863 -0.30512 1.37325 -0.78557 90 11 H 1S 0.29610 -0.07057 -0.05760 0.21342 -0.40020 91 2S -1.08045 -0.07894 0.15917 -0.07484 1.14517 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92226 0.92671 0.96544 1.00400 1.07826 1 1 O 1S -0.00309 -0.00621 -0.01154 0.01526 0.02166 2 2S -0.12914 -0.17612 0.18782 0.06648 0.37821 3 2PX -0.05978 -0.14179 -0.01348 0.17523 -0.21460 4 2PY 0.02388 0.02734 -0.19917 -0.49633 -0.22464 5 2PZ 0.12658 0.12085 -0.00078 -0.11501 -0.43390 6 3S 0.10056 0.40582 -0.22996 -0.14395 -1.03861 7 3PX 0.03333 0.20840 -0.00184 0.09796 0.39447 8 3PY 0.03161 0.02111 0.34099 0.56333 0.27768 9 3PZ -0.12715 -0.03158 0.02099 0.18405 0.67485 10 4XX -0.09941 -0.06040 0.05072 0.07222 0.18826 11 4YY 0.01597 -0.03188 0.02547 0.03362 0.15153 12 4ZZ -0.04378 -0.06795 0.05174 0.04706 0.09171 13 4XY 0.01919 0.02894 0.04104 -0.01512 -0.06934 14 4XZ -0.04626 -0.02804 -0.01195 -0.01194 -0.04201 15 4YZ 0.02341 0.00962 -0.04263 -0.01453 -0.09088 16 2 C 1S 0.00983 -0.02150 0.01132 0.00894 -0.01775 17 2S -1.12225 -0.09024 0.06434 0.33564 -0.45421 18 2PX -0.45737 -0.07561 0.20202 0.09386 0.05545 19 2PY 0.29675 -0.02717 -0.05551 0.04336 0.03313 20 2PZ -0.16207 0.09353 -0.03624 0.06087 0.09148 21 3S 2.79655 0.25978 -0.39712 -0.88558 0.42116 22 3PX 1.05849 0.62835 -0.20386 0.19390 0.14414 23 3PY -0.69061 -0.10021 -0.23006 -0.21920 -0.36119 24 3PZ 0.04446 -0.22765 0.28601 0.17761 -0.51587 25 4XX -0.08051 -0.03956 -0.00157 0.00220 -0.14421 26 4YY -0.08581 -0.03621 0.01349 0.01260 -0.04118 27 4ZZ 0.03088 0.02680 0.01439 0.02159 0.07352 28 4XY -0.06193 -0.02922 -0.02326 -0.03351 0.03250 29 4XZ -0.01392 0.05804 0.01068 0.00431 -0.07075 30 4YZ -0.01661 -0.04051 -0.06188 -0.08105 0.05164 31 3 C 1S -0.02491 0.01495 -0.02216 0.00827 -0.02779 32 2S 0.12088 -1.01609 0.16242 0.10119 -0.78514 33 2PX 0.05886 -0.42262 0.13962 0.10267 0.05433 34 2PY -0.07694 -0.28858 0.06946 0.00876 -0.01443 35 2PZ -0.22192 0.13188 -0.09390 0.01352 -0.01690 36 3S -0.15779 2.31593 -0.33747 0.07675 1.69218 37 3PX -0.20635 0.53167 -0.08326 -0.26705 0.07544 38 3PY 0.60728 0.83572 -0.34580 -0.14916 0.29787 39 3PZ 0.42460 -0.32099 -0.07381 -0.45707 0.51019 40 4XX 0.03043 -0.07006 -0.01999 0.06279 -0.11125 41 4YY 0.00982 -0.07791 0.06097 0.06161 -0.05519 42 4ZZ -0.05275 0.01071 -0.04259 -0.07680 0.04266 43 4XY 0.00033 0.07806 0.05365 0.05357 -0.04667 44 4XZ -0.04676 0.00054 -0.02741 -0.05353 -0.00243 45 4YZ 0.03877 0.08031 0.02667 0.06316 0.01231 46 4 C 1S -0.00379 0.00029 0.03513 -0.02400 -0.03298 47 2S -0.05821 -0.05881 -1.03855 0.49941 -0.53305 48 2PX 0.03079 0.03593 0.16956 -0.16143 0.02273 49 2PY 0.00365 0.17727 -0.04205 0.05915 0.05757 50 2PZ -0.20061 -0.21121 -0.22125 -0.20125 0.06046 51 3S -0.07642 -0.45780 1.84019 -0.86464 0.91240 52 3PX -0.41278 -0.16772 0.08857 0.17812 -0.60934 53 3PY -0.09539 -0.29964 0.27183 -0.26429 -0.07455 54 3PZ 0.55049 0.72081 0.70886 1.03263 -0.41841 55 4XX -0.00150 -0.03136 -0.06021 0.04638 -0.03946 56 4YY -0.00812 0.03049 -0.03885 0.01762 -0.12120 57 4ZZ -0.01638 -0.02050 0.00529 -0.03932 0.03311 58 4XY -0.03803 0.03775 0.04802 -0.05840 -0.00427 59 4XZ 0.03944 0.06286 0.05947 0.05335 0.01402 60 4YZ -0.01556 -0.01762 -0.02844 -0.04268 0.02329 61 5 S 1S -0.00283 -0.00631 -0.01045 -0.00367 -0.00771 62 2S -0.00686 -0.00814 -0.00446 -0.00930 0.00953 63 2PX 0.00800 0.01646 0.02339 0.01197 0.03097 64 2PY 0.00357 0.00975 0.01571 -0.02845 -0.00263 65 2PZ 0.01495 0.00387 0.00270 -0.00040 -0.00694 66 3S -0.09565 -0.20243 -0.29105 -0.11298 -0.18635 67 3PX -0.05141 -0.09289 -0.15470 -0.08481 -0.15898 68 3PY -0.01953 -0.06142 -0.11148 0.20840 0.00165 69 3PZ -0.06634 -0.01718 -0.00516 0.02545 0.02827 70 4S 0.09004 0.31093 0.27388 0.20241 -0.05878 71 4PX 0.15046 0.25415 0.12193 0.08808 0.04052 72 4PY -0.18688 0.01516 0.20954 -0.35519 -0.59609 73 4PZ 0.03686 -0.08353 -0.10582 -0.25548 -0.08755 74 5XX 0.16992 0.13661 -0.13420 -0.09517 -0.08603 75 5YY -0.20241 0.03192 0.31210 0.16207 -0.03431 76 5ZZ 0.00963 -0.18455 -0.25382 -0.13197 0.10805 77 5XY -0.11078 0.09832 0.40938 -0.49879 -0.19697 78 5XZ -0.04898 -0.11835 -0.17533 -0.32616 0.01460 79 5YZ -0.24471 -0.27435 -0.18176 -0.18480 0.38670 80 6 H 1S 0.30727 -0.37807 -0.13594 -0.07675 -0.14800 81 2S -1.56206 -0.12143 0.25566 0.17961 -0.26973 82 7 H 1S -0.27765 0.44330 -0.30640 -0.19599 0.12511 83 2S 0.59092 -1.13597 0.36778 0.05651 -0.38069 84 8 H 1S -0.26269 0.48691 -0.18251 0.07519 -0.25418 85 2S -0.04789 -1.32989 0.32890 0.17094 -0.39107 86 9 H 1S -0.06905 -0.12320 0.28030 -0.41189 0.02651 87 2S -0.25355 -0.13521 -1.13858 0.15386 -0.06167 88 10 H 1S 0.06323 0.01440 0.45047 0.02308 -0.20916 89 2S 0.15273 0.42480 -0.59933 0.75034 -0.27140 90 11 H 1S 0.50488 -0.00586 -0.01632 -0.06364 0.18391 91 2S -1.14386 0.04102 -0.15951 0.10682 -0.14394 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.11009 1.14881 1.24445 1.32207 1.40891 1 1 O 1S -0.01133 0.03112 0.00563 0.01742 0.02734 2 2S -0.19007 0.32368 0.04290 0.34408 0.28553 3 2PX 0.35643 -0.06692 0.54581 -0.11387 -0.04490 4 2PY 0.35614 -0.07302 -0.26335 0.32098 0.04205 5 2PZ -0.59335 -0.07048 0.19772 0.06957 0.07273 6 3S 0.52606 -0.93537 -0.21999 -0.29382 -0.76191 7 3PX -0.61011 0.42217 -1.33067 0.63279 0.07695 8 3PY -0.52868 -0.05452 0.54662 -0.58154 -0.17181 9 3PZ 0.96529 0.17709 -0.40475 -0.01831 -0.31648 10 4XX -0.11203 0.18087 -0.01291 0.18601 -0.00535 11 4YY 0.02711 0.08489 0.00169 0.28767 0.02317 12 4ZZ -0.11355 0.09424 0.02852 -0.14795 0.28222 13 4XY 0.08130 -0.06544 0.15160 -0.02064 -0.18329 14 4XZ 0.04459 0.01939 0.06970 -0.00038 0.18841 15 4YZ -0.05961 0.04316 0.04235 0.10496 0.10023 16 2 C 1S 0.00202 0.03276 0.03985 0.07420 -0.00438 17 2S 0.02607 0.55922 0.49416 1.10510 -0.11661 18 2PX -0.08090 -0.20269 -0.06350 -0.08589 -0.07793 19 2PY -0.06750 0.20226 -0.00780 0.12731 0.03519 20 2PZ 0.04929 0.03493 0.02339 0.04367 -0.11383 21 3S 0.29598 -0.97869 -1.09208 -3.09528 0.54061 22 3PX 0.53837 0.78442 -0.50571 0.18202 -0.18792 23 3PY 0.45465 -0.33622 -1.22491 -0.43181 0.12006 24 3PZ -0.62385 -0.61659 -0.56934 0.29098 0.38923 25 4XX 0.06412 -0.06020 0.13843 -0.02621 0.15937 26 4YY -0.08013 0.06031 -0.06986 0.13199 -0.07055 27 4ZZ 0.04552 0.07113 0.05772 0.01973 -0.08573 28 4XY 0.04130 0.07012 0.04716 -0.16381 0.29642 29 4XZ -0.00755 -0.01664 0.06624 0.11528 -0.35457 30 4YZ -0.11244 0.00079 -0.09968 0.04350 0.00010 31 3 C 1S -0.00050 0.03977 -0.04178 -0.00039 0.01466 32 2S 0.17558 0.83594 -0.58243 0.02223 -0.00847 33 2PX 0.05644 -0.25388 -0.04827 0.08669 -0.00288 34 2PY -0.02426 -0.09888 -0.07472 0.01407 0.02587 35 2PZ 0.06834 -0.05874 -0.09936 0.07193 0.09932 36 3S -0.69490 -1.38384 1.97779 -0.16642 -0.42293 37 3PX -0.57745 0.19131 0.39481 0.41194 -0.13919 38 3PY 0.41700 0.28246 -0.34088 -1.32675 -0.22424 39 3PZ -0.35701 0.80489 1.06195 -0.44486 -0.68727 40 4XX -0.04344 -0.02496 -0.14363 0.03204 -0.23311 41 4YY 0.06593 0.09977 0.04979 -0.00711 0.13370 42 4ZZ -0.02871 0.05458 0.01109 -0.03939 0.08934 43 4XY -0.02671 -0.05593 -0.08006 0.10019 -0.31964 44 4XZ 0.01316 -0.03381 -0.03716 -0.00588 0.26307 45 4YZ 0.10669 -0.00383 0.08362 -0.04710 0.04901 46 4 C 1S 0.01095 0.05452 -0.03282 -0.10056 -0.02287 47 2S 0.00937 0.41477 -0.53741 -1.28746 -0.42490 48 2PX -0.01505 0.09460 -0.04249 -0.02780 -0.01073 49 2PY 0.05318 -0.04610 0.05364 0.07921 0.01155 50 2PZ -0.09988 -0.01929 0.05703 -0.04267 -0.02137 51 3S -0.43988 -1.40552 1.17001 3.67108 1.10370 52 3PX -0.05331 0.26601 -0.30949 0.51929 -0.00273 53 3PY -0.05429 0.34066 -0.22071 -0.16936 -0.16053 54 3PZ 0.60158 -0.28830 -0.63381 0.40127 0.52008 55 4XX -0.00570 0.06794 0.02511 -0.07166 0.11053 56 4YY -0.00749 0.02119 -0.16144 -0.10933 -0.29362 57 4ZZ 0.01520 0.02589 0.03646 -0.03971 0.13274 58 4XY -0.00090 0.03444 0.01700 -0.02149 0.06016 59 4XZ 0.03092 0.01797 0.09945 -0.03173 -0.18715 60 4YZ -0.03648 0.03110 0.06462 -0.02946 -0.10237 61 5 S 1S -0.00091 -0.02085 -0.00024 -0.00072 0.00254 62 2S -0.00631 -0.06904 0.01454 -0.00188 0.00996 63 2PX 0.00242 -0.00259 0.01951 -0.00120 -0.00702 64 2PY 0.00189 -0.00520 -0.00675 0.05037 0.02301 65 2PZ 0.00455 0.00225 -0.01537 0.00793 0.00674 66 3S -0.03636 -0.81369 0.06887 -0.01973 0.09056 67 3PX -0.04406 -0.05546 -0.17981 0.01431 0.04441 68 3PY -0.00294 0.02025 0.08159 -0.30656 -0.12890 69 3PZ -0.00337 -0.01931 0.06275 -0.05242 -0.02486 70 4S -0.00677 2.25543 -0.90759 0.04760 -0.28766 71 4PX 0.09514 1.35633 -0.29367 0.06295 -0.16761 72 4PY 0.34249 0.07332 0.00144 -0.38125 -0.24474 73 4PZ -0.22819 -0.00963 0.35891 -0.08269 -0.11035 74 5XX 0.15548 0.56776 0.18595 0.07344 0.02865 75 5YY -0.29387 0.00472 -0.33642 -0.04704 0.03102 76 5ZZ 0.09780 -0.61218 0.04312 -0.03030 -0.01684 77 5XY 0.13328 0.00265 -0.04996 -0.32830 -0.14062 78 5XZ -0.28849 0.01145 0.32364 -0.03282 -0.12058 79 5YZ 0.00188 0.18918 -0.04419 -0.05253 -0.17694 80 6 H 1S -0.13149 -0.02313 -0.04880 0.26701 0.10040 81 2S -0.02702 -0.23014 -0.00945 0.13845 0.02042 82 7 H 1S -0.06535 0.34797 0.05191 -0.13996 0.00512 83 2S 0.09242 0.47911 0.02451 -0.11616 -0.24289 84 8 H 1S 0.14711 0.02271 -0.30151 0.08340 0.26136 85 2S 0.23144 0.01626 -0.43983 0.23066 0.26109 86 9 H 1S -0.05373 0.29548 0.07448 -0.43783 -0.19288 87 2S -0.19409 -0.02526 -0.05608 -0.58917 -0.24112 88 10 H 1S 0.17808 0.12556 -0.23242 -0.24828 0.07871 89 2S 0.09823 -0.03741 -0.19346 -0.29811 0.00514 90 11 H 1S 0.10339 0.34668 0.18329 0.21458 -0.03308 91 2S 0.27020 0.18188 0.29634 0.39684 -0.24065 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.46091 1.55845 1.64910 1.71634 1.76293 1 1 O 1S -0.03613 0.06049 0.05418 0.03665 0.00458 2 2S -0.52744 0.82780 0.91747 0.30883 0.15651 3 2PX -0.26271 0.14609 -0.04807 0.01471 0.10888 4 2PY -0.00667 0.06546 0.17713 -0.12940 0.08274 5 2PZ -0.00941 0.06036 0.06129 0.01469 0.10392 6 3S 1.60184 -2.71293 -2.29824 -1.44975 -0.36415 7 3PX 0.99526 -1.00812 0.13677 -0.43443 -0.19619 8 3PY 0.04960 -0.39550 -0.69371 -0.03381 -0.21680 9 3PZ 0.12077 -0.44883 -0.31910 -0.20489 -0.25245 10 4XX -0.42842 0.35652 0.21973 0.13664 0.16964 11 4YY 0.01439 0.09615 0.49965 0.27062 0.02732 12 4ZZ 0.00025 0.20067 -0.04087 -0.10781 -0.08133 13 4XY 0.00754 -0.10675 0.00953 0.23966 -0.14979 14 4XZ -0.00618 0.09760 0.16104 -0.27278 0.03235 15 4YZ 0.14770 0.24691 0.21986 0.26540 -0.27251 16 2 C 1S 0.01326 -0.11114 0.00717 -0.05506 -0.01390 17 2S 0.23611 -1.25046 0.04916 -0.71638 -0.49021 18 2PX 0.16016 -0.09421 -0.06919 0.05033 -0.03826 19 2PY -0.01375 0.06189 -0.15439 -0.11690 -0.20265 20 2PZ -0.02793 -0.05789 -0.02180 0.01473 -0.02079 21 3S -1.08553 5.47174 -0.63903 2.56951 1.16493 22 3PX 0.27180 -0.39274 -0.42849 -0.78225 -0.46707 23 3PY 0.59127 0.55569 -0.41508 0.28952 0.80259 24 3PZ 0.47784 -0.76508 0.45693 -0.26939 0.69672 25 4XX 0.17368 0.14469 0.13013 0.03005 -0.35403 26 4YY -0.13956 -0.07450 -0.13435 -0.07109 0.36559 27 4ZZ -0.02778 -0.11590 -0.00484 0.05897 0.00945 28 4XY -0.20354 0.05019 -0.03259 -0.28964 -0.00007 29 4XZ -0.14037 -0.00043 0.01022 0.29569 0.10135 30 4YZ -0.34148 0.01224 -0.05672 -0.03739 0.09235 31 3 C 1S 0.03349 0.09079 -0.11279 0.03708 0.01127 32 2S 0.41555 0.99944 -1.34300 0.59805 0.07777 33 2PX -0.00528 0.09569 0.03083 -0.06357 -0.07208 34 2PY -0.09669 0.09681 0.08595 -0.04989 0.23870 35 2PZ 0.00303 0.01004 0.05062 0.00542 0.01571 36 3S -1.26390 -4.56227 4.82944 -2.01183 -0.62390 37 3PX 0.29336 0.45474 -1.12494 0.65389 0.07743 38 3PY -0.00275 0.79739 -0.03977 0.31779 -0.37965 39 3PZ 0.11891 -0.38479 -0.13200 0.18778 -0.87078 40 4XX -0.03826 0.09014 -0.05078 -0.09341 -0.38299 41 4YY 0.16971 -0.08167 0.04400 -0.00262 0.34613 42 4ZZ -0.07450 0.05272 -0.07739 0.10735 0.02556 43 4XY 0.04655 0.09954 -0.08459 -0.17845 0.15522 44 4XZ -0.15770 -0.16666 -0.01506 0.16440 -0.11403 45 4YZ 0.33803 0.10895 0.19051 -0.00876 0.16847 46 4 C 1S -0.02706 -0.04787 0.10575 -0.00347 -0.01027 47 2S -0.22756 -0.59739 1.22136 0.10609 0.23686 48 2PX 0.01546 0.09641 -0.10487 0.06957 0.14558 49 2PY -0.06856 0.08639 -0.05474 -0.14123 -0.14497 50 2PZ 0.00828 0.08424 0.02044 0.06194 -0.00334 51 3S 1.08510 2.25411 -4.51598 0.47593 0.12834 52 3PX 0.11898 0.31345 -0.70736 0.18189 -0.09674 53 3PY -0.16635 -0.55064 1.01990 0.06909 0.21671 54 3PZ -0.39969 -0.53848 0.14943 -0.36113 -0.06108 55 4XX 0.19408 -0.08402 -0.01497 0.22214 0.17578 56 4YY -0.21899 0.17974 0.07494 -0.36491 -0.28247 57 4ZZ -0.02605 -0.13355 0.00873 0.13226 0.10621 58 4XY 0.01663 -0.12679 -0.03832 0.16142 0.33507 59 4XZ 0.28517 0.23688 0.11328 -0.35632 0.27873 60 4YZ 0.05340 0.06980 0.04888 -0.11722 -0.09574 61 5 S 1S 0.00294 0.00068 0.00607 -0.00170 -0.00125 62 2S 0.00475 0.01885 -0.05651 0.00828 0.03905 63 2PX 0.00672 0.01084 -0.05920 0.00645 0.00379 64 2PY 0.02940 0.01265 -0.00594 0.00785 0.00886 65 2PZ 0.00525 -0.00674 0.00577 0.00933 -0.01089 66 3S 0.10876 0.08497 -0.01318 -0.03281 0.03933 67 3PX -0.01589 -0.04070 0.37346 -0.02312 0.01525 68 3PY -0.12940 -0.12076 0.01532 -0.02462 -0.02874 69 3PZ -0.03115 0.02403 -0.05083 -0.00515 0.03190 70 4S -0.21981 -0.57691 1.46538 -0.01058 -0.30116 71 4PX -0.17378 -0.27788 0.72667 0.00908 -0.14802 72 4PY -0.20015 -0.10703 0.07649 0.02020 -0.03260 73 4PZ 0.07478 0.04794 -0.07119 -0.11211 0.01900 74 5XX -0.16153 -0.00811 0.07062 0.01833 0.10311 75 5YY 0.10167 -0.04439 0.21007 -0.05444 -0.06262 76 5ZZ 0.04405 0.05678 -0.21354 0.06767 0.09227 77 5XY -0.05785 -0.11154 0.01029 -0.00330 -0.06890 78 5XZ 0.05101 -0.02814 -0.02744 -0.17995 0.05352 79 5YZ 0.24521 0.05228 0.04507 0.04506 -0.04067 80 6 H 1S 0.07503 -0.51086 0.09976 -0.21631 0.17483 81 2S 0.33021 -0.57624 0.14727 -0.04161 0.24000 82 7 H 1S 0.17847 0.24438 -0.42731 0.20266 -0.18992 83 2S 0.20236 0.18630 -0.49216 0.20494 -0.24963 84 8 H 1S 0.05149 0.31454 -0.32739 0.04714 0.24544 85 2S -0.00552 0.39207 -0.14209 -0.01708 0.27059 86 9 H 1S 0.06526 -0.09605 0.33354 0.03170 0.03574 87 2S 0.04794 0.15720 0.18544 0.14373 0.08261 88 10 H 1S -0.14486 -0.26681 0.33540 0.01691 -0.08362 89 2S -0.13921 -0.29576 0.15763 -0.21856 -0.06197 90 11 H 1S 0.01505 -0.35965 -0.08776 -0.30003 -0.29499 91 2S -0.00856 -0.28608 -0.25264 -0.18706 -0.36750 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.83081 1.88728 1.97277 2.02030 2.03507 1 1 O 1S 0.00063 -0.01242 -0.01345 -0.00391 0.00119 2 2S 0.18911 0.03073 0.25767 0.17697 -0.03120 3 2PX 0.09960 0.02321 0.18283 0.14436 -0.00863 4 2PY -0.02520 0.09223 0.14298 0.01491 0.01156 5 2PZ -0.00139 -0.02757 0.09766 -0.04291 -0.02679 6 3S -0.52976 0.31709 -0.12584 -0.16476 0.06337 7 3PX -0.23281 0.24737 -0.09591 -0.16244 -0.00071 8 3PY 0.01686 -0.09496 -0.20917 0.01746 -0.03833 9 3PZ 0.04340 0.09138 -0.10438 0.20583 0.04531 10 4XX -0.23813 0.09195 0.10352 -0.23464 0.11418 11 4YY 0.27556 -0.47352 -0.20965 0.08118 -0.08660 12 4ZZ 0.04666 0.34087 0.18402 0.23642 -0.03105 13 4XY -0.05041 0.02795 -0.06989 0.02151 0.10937 14 4XZ 0.20105 -0.36968 -0.29411 -0.07737 -0.29108 15 4YZ 0.06289 0.38345 0.03161 0.23468 0.23064 16 2 C 1S 0.00223 0.03356 0.00837 0.01076 0.01818 17 2S -0.34605 0.45167 0.17953 0.15749 -0.17794 18 2PX -0.04568 -0.02371 -0.13244 -0.08050 -0.04064 19 2PY -0.18411 0.00321 -0.09838 -0.14165 -0.14192 20 2PZ 0.03841 -0.00794 -0.01293 -0.08093 0.03602 21 3S 0.67461 -1.62639 -0.50746 -0.70429 -0.04593 22 3PX 0.07550 0.07845 0.18412 0.61041 -0.04347 23 3PY 0.03711 -0.39476 -0.08666 -0.48918 0.17430 24 3PZ -0.97039 0.51963 0.35168 -0.17872 0.03763 25 4XX 0.02996 -0.06243 -0.29300 -0.02365 -0.05821 26 4YY 0.22750 -0.12636 0.10790 0.20447 0.30163 27 4ZZ -0.22799 0.18554 0.21179 -0.14730 -0.22063 28 4XY -0.06538 -0.04129 -0.11264 -0.21363 0.17416 29 4XZ -0.06254 -0.08122 -0.26843 -0.26351 0.06760 30 4YZ -0.44485 -0.03113 -0.08579 0.22071 -0.17310 31 3 C 1S 0.01747 -0.06366 0.00491 -0.02678 0.02309 32 2S 0.01361 -0.28603 -0.51037 -0.34966 -0.36607 33 2PX -0.05812 -0.11596 0.14198 0.01130 0.09329 34 2PY 0.21683 0.06573 0.01439 0.01554 0.09067 35 2PZ -0.08871 0.07128 -0.03596 -0.04381 0.00657 36 3S -0.51885 2.00403 0.77894 1.41714 0.08496 37 3PX 0.25609 -0.07455 -0.40545 -0.89036 -0.19752 38 3PY 0.19136 -0.39307 -0.27362 -0.42743 -0.18054 39 3PZ 1.01723 -0.17229 0.30407 -0.25542 -0.31361 40 4XX -0.14011 -0.25613 0.08530 0.08220 0.04624 41 4YY 0.21509 0.03811 0.28234 -0.22491 0.32186 42 4ZZ -0.07044 0.20970 -0.33204 0.15229 -0.32478 43 4XY 0.28269 0.22249 -0.09312 0.02572 -0.25578 44 4XZ -0.00329 0.19972 -0.43591 -0.30124 0.25756 45 4YZ -0.30628 0.09291 0.19528 -0.47936 -0.39055 46 4 C 1S -0.02351 -0.00406 0.02016 0.02262 0.00830 47 2S 0.09800 0.19013 -0.16231 0.38317 -0.16712 48 2PX 0.13449 0.11434 -0.13111 -0.07363 -0.07529 49 2PY -0.03269 0.00370 0.07098 -0.02755 0.03571 50 2PZ 0.02969 -0.02413 0.04033 -0.05750 0.00672 51 3S 0.16511 -0.50879 -0.32769 -1.38123 0.05683 52 3PX -0.25177 -0.44071 0.07885 0.05609 0.15851 53 3PY -0.11425 0.12229 0.02868 0.83117 -0.27099 54 3PZ -0.48281 0.34321 -0.48921 0.33504 0.47022 55 4XX -0.31065 -0.37061 0.12050 0.04956 0.30235 56 4YY 0.24739 0.20778 0.08926 -0.42660 0.06789 57 4ZZ 0.02489 0.18296 -0.17646 0.34807 -0.34819 58 4XY 0.18000 0.22974 -0.18652 -0.13712 -0.02416 59 4XZ -0.32553 0.09719 -0.44254 0.25811 0.35480 60 4YZ -0.04571 0.06197 -0.13549 -0.21009 0.28388 61 5 S 1S -0.00607 -0.00046 0.00157 0.00761 -0.00602 62 2S 0.01721 0.00353 -0.00852 -0.05691 0.02653 63 2PX 0.02874 -0.00689 -0.01325 -0.03727 0.01996 64 2PY 0.01694 0.00307 -0.01040 -0.03583 0.00340 65 2PZ -0.00321 0.02079 0.00633 0.01179 0.00652 66 3S -0.15284 -0.02491 0.02691 0.12227 -0.14243 67 3PX -0.12057 0.04314 0.06555 0.16753 -0.08838 68 3PY -0.06185 -0.03227 0.02295 0.19381 -0.02124 69 3PZ 0.01715 -0.07301 -0.01506 -0.04670 -0.02654 70 4S -0.07403 0.04395 0.15282 0.71928 -0.08165 71 4PX 0.01219 0.06082 0.06829 0.36702 -0.05803 72 4PY -0.11566 -0.07204 0.08069 0.14797 0.03184 73 4PZ 0.06025 -0.08346 0.05196 0.00000 -0.06629 74 5XX -0.08997 0.07738 0.05327 0.03101 -0.02035 75 5YY 0.09665 -0.09718 -0.05388 -0.05401 0.00264 76 5ZZ 0.06403 0.07609 -0.01421 -0.16449 0.13408 77 5XY -0.10810 -0.04513 0.04015 0.20069 -0.01654 78 5XZ 0.03606 -0.14962 -0.03335 -0.03129 -0.05112 79 5YZ -0.00888 0.10770 0.02202 0.04371 0.07037 80 6 H 1S -0.16414 0.15750 -0.00971 -0.42181 0.17248 81 2S -0.24825 0.10668 0.06370 -0.13269 0.02081 82 7 H 1S 0.33739 -0.31091 0.15083 -0.34915 0.22667 83 2S 0.31245 -0.17821 -0.01123 -0.10889 -0.22917 84 8 H 1S -0.14748 -0.32568 0.14290 0.31035 0.19932 85 2S -0.22895 -0.01258 -0.06786 0.14091 0.08491 86 9 H 1S -0.00042 -0.19769 0.28418 -0.01670 -0.02594 87 2S 0.18473 -0.03614 0.10924 -0.17986 -0.12734 88 10 H 1S -0.13632 -0.00632 -0.02076 -0.12206 0.33333 89 2S -0.06927 0.12568 -0.16285 0.06223 0.16288 90 11 H 1S 0.31213 -0.06718 -0.21809 0.26558 0.14976 91 2S 0.18936 -0.01124 -0.06449 0.04472 -0.06594 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.08410 2.11774 2.15767 2.30837 2.33901 1 1 O 1S -0.02508 0.02038 -0.01442 0.00390 -0.02338 2 2S -0.50770 -0.09499 0.13120 0.26943 -0.55537 3 2PX 0.04127 -0.22935 0.12308 -0.00212 -0.03513 4 2PY -0.09403 0.02251 0.04405 0.09595 -0.12323 5 2PZ -0.15726 -0.12779 0.01037 0.04293 0.01249 6 3S 1.33248 -0.17876 -0.20847 -0.51631 1.39782 7 3PX -0.07993 0.30162 -0.26065 0.12651 0.20452 8 3PY 0.44820 -0.24316 -0.06701 -0.33634 0.56829 9 3PZ 0.49559 0.14831 0.05227 -0.14853 0.00747 10 4XX -0.05973 0.24283 -0.04530 0.31127 0.38719 11 4YY -0.17950 -0.43399 -0.09013 -0.20732 0.10685 12 4ZZ -0.04114 0.20146 0.09949 -0.04670 -0.71144 13 4XY -0.30303 0.01516 -0.21414 -0.09799 0.00816 14 4XZ 0.21568 0.14571 0.13368 0.00997 -0.26936 15 4YZ 0.39453 0.12139 -0.02021 -0.15634 0.09050 16 2 C 1S 0.03551 0.02004 -0.01821 0.01242 0.04374 17 2S 0.19798 -0.21259 -0.19204 0.02415 -0.01214 18 2PX 0.17157 0.14121 -0.00687 0.00292 0.13748 19 2PY 0.02209 -0.00032 0.01086 -0.05101 -0.07915 20 2PZ 0.00450 0.06180 -0.02016 0.04966 0.10376 21 3S -1.45798 -0.53056 0.81901 -0.56847 -1.25930 22 3PX 0.50077 -0.36941 0.05008 -0.12377 0.18650 23 3PY -0.55423 0.16603 0.22233 -0.19531 -0.43150 24 3PZ -0.28467 -0.08762 -0.25279 0.17095 0.54420 25 4XX 0.13087 0.21454 -0.19231 0.21848 0.36945 26 4YY 0.14470 0.06459 0.15131 -0.47845 -0.14774 27 4ZZ -0.28136 -0.31803 0.09375 0.27576 -0.16981 28 4XY -0.18895 0.22855 -0.19239 0.03262 0.16432 29 4XZ 0.06164 0.53024 -0.00100 -0.19026 -0.44589 30 4YZ 0.44030 -0.16479 -0.00332 -0.30137 0.17800 31 3 C 1S -0.03415 -0.00684 0.02118 -0.04647 -0.04520 32 2S -0.39629 -0.38920 0.00123 -0.31771 0.11803 33 2PX 0.06414 0.03788 0.08407 -0.01207 -0.18703 34 2PY -0.09224 0.11795 0.05519 -0.00054 -0.06980 35 2PZ 0.00745 -0.02152 0.07253 0.05967 0.02897 36 3S 1.55278 0.74518 -0.50392 1.47609 1.11408 37 3PX -0.49941 -0.21957 0.05405 -0.68392 -0.37931 38 3PY -0.15324 -0.38480 0.25893 -0.23394 -0.35292 39 3PZ 0.19272 0.17713 0.12179 0.32127 0.23767 40 4XX 0.09648 0.06755 0.36435 0.51416 -0.01103 41 4YY 0.03404 0.15617 -0.02221 -0.20956 0.28093 42 4ZZ -0.08783 -0.17509 -0.31513 -0.30499 -0.38699 43 4XY 0.11482 0.09793 0.27480 0.29150 0.02266 44 4XZ -0.10749 -0.18643 0.32447 0.07220 -0.25832 45 4YZ 0.13469 0.05324 0.15486 -0.31939 -0.01370 46 4 C 1S 0.01670 0.01714 0.00499 0.03449 0.01320 47 2S 0.00005 0.15696 0.14089 0.09047 0.13404 48 2PX -0.01851 -0.05791 0.01764 -0.04679 -0.06654 49 2PY 0.02010 0.01686 -0.01578 0.02894 0.01325 50 2PZ -0.02440 -0.01348 0.10122 -0.00494 0.01021 51 3S -0.63649 -0.61383 -0.24570 -1.02732 -0.52116 52 3PX -0.35541 0.10457 0.20813 -0.39841 -0.22013 53 3PY -0.24060 0.56485 0.23028 0.43957 0.37334 54 3PZ 0.17081 -0.23851 0.27395 -0.10274 0.13898 55 4XX 0.32624 -0.06324 0.02105 0.36562 -0.38549 56 4YY 0.07030 -0.27353 -0.43790 -0.22498 -0.06287 57 4ZZ -0.37202 0.35966 0.39904 -0.06736 0.45143 58 4XY 0.42426 -0.24989 -0.16987 0.45791 0.11483 59 4XZ -0.19010 -0.09225 -0.11200 0.10390 -0.03717 60 4YZ 0.04971 -0.27349 0.63664 -0.29935 0.15692 61 5 S 1S -0.02273 0.01397 0.00697 -0.00041 -0.00803 62 2S 0.08828 -0.05908 -0.03845 0.00831 0.03833 63 2PX 0.07144 -0.04759 -0.02275 -0.02116 0.03010 64 2PY -0.01416 -0.02205 -0.03512 0.02597 -0.05782 65 2PZ -0.00420 0.01458 -0.00613 0.00047 -0.01556 66 3S -0.53935 0.33711 0.17396 -0.01782 -0.16248 67 3PX -0.34452 0.22374 0.08575 0.13075 -0.14845 68 3PY 0.12031 0.07818 0.15831 -0.11346 0.28776 69 3PZ 0.02937 -0.06145 0.02304 -0.01324 0.07301 70 4S -0.26857 0.39628 0.21189 0.26579 -0.11163 71 4PX -0.06437 0.16480 0.10349 0.15962 -0.03942 72 4PY -0.01159 0.07774 0.11160 -0.03307 0.00940 73 4PZ 0.03540 -0.00677 -0.06940 0.01406 0.02189 74 5XX 0.03916 0.01358 0.01996 0.18129 -0.01554 75 5YY -0.04718 -0.06288 -0.07916 -0.10211 -0.01520 76 5ZZ 0.34394 -0.20146 -0.15278 0.02108 0.12518 77 5XY 0.06289 0.09928 0.18209 -0.13385 0.23777 78 5XZ 0.04573 -0.09708 0.00570 -0.00893 0.09731 79 5YZ -0.05051 0.05091 -0.04105 -0.01062 -0.08315 80 6 H 1S -0.27138 0.37840 -0.15954 0.11404 -0.02258 81 2S -0.03431 0.08912 -0.04863 0.06279 0.11498 82 7 H 1S -0.08698 0.05241 0.37724 0.13838 0.08962 83 2S -0.04064 -0.07392 -0.04417 -0.01399 0.10958 84 8 H 1S -0.13343 -0.00683 -0.34142 -0.21445 0.08490 85 2S 0.02422 0.02263 0.03743 0.13388 -0.04263 86 9 H 1S 0.20205 0.05586 -0.51183 0.30372 -0.28487 87 2S -0.00815 0.00153 0.03106 -0.09808 0.01820 88 10 H 1S 0.30298 -0.27453 0.36411 -0.01179 -0.02544 89 2S 0.14096 -0.07063 -0.06874 -0.06163 0.02134 90 11 H 1S 0.46665 0.30814 -0.06102 -0.18754 0.08426 91 2S 0.15467 -0.05003 -0.02495 -0.00483 -0.14910 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.35499 2.39482 2.45902 2.57452 2.64131 1 1 O 1S -0.03519 0.00776 -0.00090 0.00922 0.02941 2 2S -0.58041 0.03691 -0.39312 -0.02048 0.26271 3 2PX 0.14213 -0.09236 0.02451 0.01370 0.06192 4 2PY -0.14448 -0.02450 -0.04092 0.00447 -0.01583 5 2PZ -0.02249 -0.04339 -0.03151 -0.02127 0.00882 6 3S 1.43557 -0.04897 0.79278 -0.06167 -1.00302 7 3PX -0.34519 0.22647 -0.05947 -0.12490 -0.56082 8 3PY 0.68403 0.06953 0.17910 -0.10565 -0.11330 9 3PZ 0.25562 0.09806 0.16193 0.10557 -0.19825 10 4XX -0.10510 -0.40983 0.18353 -0.00910 -0.22332 11 4YY 0.19824 0.20569 0.01880 -0.11661 0.27952 12 4ZZ -0.34508 0.22982 -0.20028 0.19272 0.13077 13 4XY -0.35846 0.43878 -0.41866 -0.40780 -0.09119 14 4XZ 0.07247 0.22644 0.03263 0.20157 -0.30212 15 4YZ 0.41851 0.25993 0.18972 -0.07328 -0.00190 16 2 C 1S 0.00445 0.02639 0.00082 0.01239 -0.08383 17 2S 0.04559 -0.11228 -0.02410 -0.04136 0.02350 18 2PX 0.08135 0.05376 0.05418 -0.05258 -0.19065 19 2PY 0.05963 -0.10408 0.07839 -0.11415 0.12912 20 2PZ 0.07593 0.07689 0.00137 0.01499 -0.18736 21 3S -0.28027 -0.51988 -0.09820 -0.29454 1.88009 22 3PX 0.10105 0.15134 -0.03567 -0.13324 -0.23183 23 3PY -0.02322 -0.38133 0.40205 -0.00234 0.55602 24 3PZ -0.07778 0.26586 0.22292 -0.07271 -0.37039 25 4XX -0.45453 -0.32119 -0.20036 0.06741 -0.17017 26 4YY 0.06108 -0.22104 -0.08462 -0.33240 0.46379 27 4ZZ 0.38895 0.59759 0.30117 0.32732 -0.40488 28 4XY 0.15376 0.47484 0.19876 -0.49860 0.41653 29 4XZ 0.00540 0.12179 0.13511 0.29860 0.16165 30 4YZ -0.00091 0.31909 -0.47644 0.02657 -0.20984 31 3 C 1S 0.02359 -0.02984 0.02799 -0.06149 0.00009 32 2S 0.14197 0.09012 -0.11662 -0.02482 -0.02252 33 2PX 0.00422 -0.09143 0.07335 -0.15769 -0.14761 34 2PY 0.01816 -0.07763 0.05806 -0.02066 0.33017 35 2PZ 0.00292 0.05555 -0.03557 0.09148 -0.04466 36 3S -0.56016 0.48280 -0.39784 1.14630 -0.12392 37 3PX 0.38552 -0.31879 -0.01713 -0.51922 -0.47865 38 3PY 0.01856 -0.38308 -0.08737 0.05068 0.97931 39 3PZ 0.27441 -0.01665 -0.47441 0.01013 -0.06126 40 4XX 0.11767 0.07218 -0.15446 0.02954 0.71013 41 4YY 0.04776 0.18271 -0.34888 0.26618 -0.62493 42 4ZZ -0.14677 -0.35072 0.60892 -0.41630 -0.08627 43 4XY 0.11557 0.12172 -0.06057 -0.68440 -0.40318 44 4XZ 0.37038 -0.30001 -0.41771 -0.11773 -0.08648 45 4YZ 0.06407 -0.15724 -0.20502 -0.26252 0.40455 46 4 C 1S -0.00998 0.00155 0.00227 0.04368 0.05760 47 2S -0.04531 -0.16405 -0.02124 -0.07474 -0.01429 48 2PX 0.02001 -0.06462 0.03353 -0.18001 -0.17453 49 2PY -0.00662 0.03896 -0.03206 0.10062 0.11286 50 2PZ -0.04284 -0.00086 0.00243 0.04389 0.03921 51 3S 0.49901 0.09326 0.15691 -0.76949 -0.97529 52 3PX 0.22234 -0.04592 0.21482 -0.51407 -0.68765 53 3PY -0.07719 0.03156 -0.00568 0.21050 0.24930 54 3PZ -0.33588 0.21879 0.29546 0.10766 -0.00139 55 4XX -0.06183 -0.01132 0.17456 -0.45319 -0.29218 56 4YY 0.05510 -0.03308 -0.12137 0.25169 0.10067 57 4ZZ 0.01267 0.09866 -0.01048 0.34777 0.34677 58 4XY -0.30051 0.25097 -0.01876 0.25914 0.50697 59 4XZ 0.17354 -0.06193 -0.15607 0.19586 0.07870 60 4YZ -0.52047 0.17661 0.40512 -0.01074 -0.07580 61 5 S 1S -0.01744 0.00429 -0.01654 -0.00421 -0.00796 62 2S 0.06977 -0.01868 0.07543 0.03500 0.04601 63 2PX 0.06484 -0.00648 0.04002 0.01301 0.01534 64 2PY -0.07983 0.04719 -0.04683 -0.01321 0.00455 65 2PZ -0.01622 0.01374 -0.01325 -0.00873 0.00199 66 3S -0.41186 0.08355 -0.41924 -0.07896 -0.21361 67 3PX -0.34342 0.03964 -0.19171 -0.03331 -0.04342 68 3PY 0.40037 -0.19024 0.22235 0.05874 -0.00068 69 3PZ 0.09183 -0.05673 0.06100 0.03158 -0.00188 70 4S -0.36461 0.03446 -0.14385 -0.18374 -0.16153 71 4PX -0.15761 -0.00230 -0.08789 -0.06816 -0.02753 72 4PY 0.11480 -0.07313 0.09322 -0.04901 -0.06381 73 4PZ 0.09291 -0.04207 -0.06209 -0.02679 -0.00023 74 5XX -0.05870 -0.08706 0.06940 0.03419 0.08159 75 5YY 0.05485 0.09321 0.06534 0.02875 0.04388 76 5ZZ 0.23273 -0.04042 0.23365 0.09340 0.16086 77 5XY 0.39760 -0.18115 0.22724 0.03319 -0.01972 78 5XZ 0.08208 -0.05519 0.04278 0.02261 -0.01323 79 5YZ -0.06193 0.07803 -0.07978 -0.03204 0.00599 80 6 H 1S 0.17326 0.25543 0.38055 -0.05616 0.07401 81 2S -0.06167 -0.16524 0.04216 0.12660 -0.03500 82 7 H 1S 0.26922 0.07031 -0.45980 0.08822 0.01853 83 2S 0.04253 0.00916 0.04940 -0.11536 0.00907 84 8 H 1S -0.24387 0.16338 0.33757 0.25886 -0.05733 85 2S -0.04738 0.07943 0.01454 -0.04673 0.04723 86 9 H 1S 0.24233 -0.15642 -0.20868 -0.12637 -0.02342 87 2S -0.01517 -0.06978 -0.02085 0.05997 0.06472 88 10 H 1S -0.43474 0.11887 0.30452 -0.07877 -0.05025 89 2S 0.06211 0.01570 -0.04535 0.04813 -0.03743 90 11 H 1S -0.22494 -0.29739 -0.21499 -0.12644 0.05408 91 2S 0.22586 0.02210 0.06024 0.13650 -0.08179 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.83604 3.79304 3.96682 4.13941 4.29414 1 1 O 1S -0.06936 -0.52330 0.04722 0.06377 0.09636 2 2S -0.59229 -0.24691 -0.12320 0.09018 0.01666 3 2PX -0.06565 -0.05879 0.03351 0.04227 0.06882 4 2PY 0.03973 -0.16157 -0.01815 0.05131 0.03311 5 2PZ 0.00022 -0.09413 -0.00490 0.02734 0.03713 6 3S 2.21366 5.29777 -0.31199 -0.78348 -1.20792 7 3PX 1.51239 0.32641 -0.21887 -0.01562 0.02129 8 3PY 0.26973 0.67569 0.10393 -0.13488 -0.07658 9 3PZ 0.59429 0.42647 0.01728 -0.02594 -0.02244 10 4XX 0.52271 -1.58956 0.16851 0.30052 0.49807 11 4YY -0.49572 -1.69472 0.25474 0.13376 0.33049 12 4ZZ -0.30097 -1.84151 0.11185 0.27334 0.30602 13 4XY 0.60907 -0.07182 -0.19747 0.05319 0.07774 14 4XZ 0.68085 0.05965 -0.07868 0.07106 0.12247 15 4YZ 0.21933 0.10396 0.06161 0.01926 0.05174 16 2 C 1S 0.05034 -0.08033 0.03902 -0.20024 -0.37485 17 2S -0.23782 0.65946 -0.14029 1.16066 2.03443 18 2PX 0.64857 0.05956 -0.03120 0.04339 0.08591 19 2PY 0.34425 0.01402 0.01663 0.05052 -0.02723 20 2PZ 0.26681 0.00032 -0.01007 0.00386 0.04643 21 3S -1.51781 -1.06830 -0.11343 0.75141 2.10035 22 3PX 0.94278 0.54030 0.01765 -0.07682 -0.06381 23 3PY 0.50715 0.24664 -0.14051 -0.10435 0.10766 24 3PZ 0.34697 0.26273 -0.13641 0.00176 0.00686 25 4XX -0.65089 -0.29972 0.10818 -0.83013 -1.50408 26 4YY 0.54383 -0.29762 0.14309 -0.65860 -1.40782 27 4ZZ 0.14270 -0.30250 0.15584 -0.77391 -1.43831 28 4XY -0.38664 0.08719 0.05145 0.00505 -0.06717 29 4XZ -0.55718 0.05992 0.02049 -0.01910 -0.06260 30 4YZ -0.29021 0.01949 -0.01139 -0.08286 -0.03284 31 3 C 1S 0.01195 -0.01613 -0.02267 -0.32023 -0.08142 32 2S 0.01878 0.38769 0.16519 1.71869 0.40480 33 2PX -0.06378 -0.02810 -0.02810 -0.00585 0.04878 34 2PY 0.10308 -0.08085 0.02543 0.02664 -0.07153 35 2PZ -0.02989 -0.00516 -0.00649 0.01384 0.00982 36 3S 0.13777 -0.30034 -0.02363 1.27292 0.44093 37 3PX -0.19833 0.20207 0.06142 -0.03043 -0.18003 38 3PY 0.35900 0.04896 -0.00900 -0.03024 0.30625 39 3PZ -0.12056 0.00293 0.07805 -0.05270 -0.03313 40 4XX 0.19275 -0.19066 -0.04050 -1.09178 -0.42875 41 4YY -0.26376 -0.08146 -0.11827 -1.12624 -0.16117 42 4ZZ 0.07865 -0.07797 -0.08714 -1.24078 -0.29265 43 4XY -0.25922 -0.04958 -0.05986 -0.05920 0.11681 44 4XZ -0.00223 -0.04067 -0.01105 -0.03724 0.01516 45 4YZ 0.12761 -0.01988 0.00698 -0.02893 -0.07766 46 4 C 1S 0.01160 -0.01100 -0.13096 -0.30996 0.31318 47 2S 0.05135 -0.10856 0.62225 1.84579 -1.64008 48 2PX -0.06240 -0.00803 -0.00220 0.02061 0.05312 49 2PY 0.00824 -0.00971 0.02143 0.00294 -0.03476 50 2PZ -0.01205 -0.03018 -0.00340 0.00323 0.00558 51 3S -0.36898 0.51689 0.66256 1.10749 -2.00562 52 3PX -0.23826 0.09124 -0.02392 -0.14638 -0.13095 53 3PY 0.10111 -0.28875 -0.09915 0.04707 0.17305 54 3PZ 0.20108 0.09738 0.00126 -0.00299 -0.04850 55 4XX -0.13927 0.00696 -0.44574 -1.08505 1.22876 56 4YY 0.05321 0.02236 -0.39086 -1.20091 1.13021 57 4ZZ 0.07067 0.01174 -0.55300 -1.22830 1.17204 58 4XY 0.13318 0.00347 0.12415 -0.04789 -0.03179 59 4XZ 0.05616 -0.00415 -0.00720 -0.02200 -0.01106 60 4YZ -0.03754 0.01022 0.00065 0.01778 0.01873 61 5 S 1S 0.00625 0.01980 0.15831 -0.02978 0.03056 62 2S -0.04266 -0.08324 -0.73282 0.14434 -0.13652 63 2PX -0.01416 0.02272 0.03019 -0.00817 0.00712 64 2PY 0.02457 -0.00328 -0.01544 -0.00184 -0.00292 65 2PZ 0.01044 0.00120 -0.00695 0.00208 0.00021 66 3S 0.14534 0.75737 6.02877 -1.14774 1.20190 67 3PX 0.05207 -0.22093 -0.15843 0.03087 0.03610 68 3PY -0.11254 0.13149 0.05363 -0.05177 0.03466 69 3PZ -0.05397 0.02644 0.03208 -0.01535 -0.00695 70 4S 0.29762 -0.82991 -0.34366 -0.14508 0.32257 71 4PX 0.14838 -0.41222 0.02381 -0.11063 0.17444 72 4PY -0.14933 0.18647 -0.03101 -0.12050 0.03505 73 4PZ -0.06207 0.08900 0.00682 -0.00527 -0.04579 74 5XX -0.06627 -0.41745 -2.62888 0.50164 -0.52900 75 5YY -0.02414 -0.34158 -2.65505 0.53255 -0.48389 76 5ZZ -0.11871 -0.25256 -2.56274 0.50176 -0.49191 77 5XY -0.12284 0.05851 0.07017 0.00856 -0.00662 78 5XZ -0.05189 0.02779 0.03056 -0.01187 -0.02010 79 5YZ 0.04676 -0.00951 -0.02835 0.00870 0.01090 80 6 H 1S -0.02154 0.16037 -0.01003 0.07453 0.06601 81 2S 0.14383 0.01810 -0.03882 -0.21314 -0.36555 82 7 H 1S -0.05050 0.02311 0.01950 0.10318 0.02143 83 2S 0.02008 0.05708 0.02108 -0.36299 -0.11336 84 8 H 1S 0.02936 0.07611 0.00936 0.11422 0.01287 85 2S -0.09830 -0.15168 -0.03328 -0.28528 -0.08747 86 9 H 1S -0.03067 -0.04882 0.07051 0.11080 -0.04829 87 2S -0.05788 -0.00784 -0.14871 -0.28436 0.37393 88 10 H 1S 0.00449 -0.01645 0.06653 0.11291 -0.04325 89 2S 0.04021 0.12050 -0.12136 -0.31400 0.26901 90 11 H 1S 0.02782 0.11223 0.00545 0.06250 0.06611 91 2S 0.10127 0.05046 0.08610 -0.20899 -0.47107 91 (A)--V EIGENVALUES -- 4.48258 1 1 O 1S -0.00820 2 2S 0.05316 3 2PX -0.02650 4 2PY 0.00011 5 2PZ -0.02014 6 3S 0.16381 7 3PX -0.00743 8 3PY -0.06636 9 3PZ 0.00512 10 4XX -0.13034 11 4YY -0.04423 12 4ZZ -0.01598 13 4XY -0.08566 14 4XZ -0.08784 15 4YZ -0.00505 16 2 C 1S 0.25220 17 2S -1.39042 18 2PX -0.05362 19 2PY 0.05652 20 2PZ -0.05543 21 3S -2.06620 22 3PX -0.04059 23 3PY -0.30494 24 3PZ 0.10076 25 4XX 0.99980 26 4YY 1.14465 27 4ZZ 0.93014 28 4XY 0.04753 29 4XZ 0.02254 30 4YZ -0.07180 31 3 C 1S -0.39654 32 2S 2.04052 33 2PX 0.09073 34 2PY 0.05804 35 2PZ -0.02934 36 3S 3.28533 37 3PX -0.31022 38 3PY -0.19380 39 3PZ 0.03534 40 4XX -1.54972 41 4YY -1.63711 42 4ZZ -1.43756 43 4XY 0.05720 44 4XZ 0.02569 45 4YZ 0.04783 46 4 C 1S 0.21500 47 2S -1.13931 48 2PX 0.04882 49 2PY -0.04383 50 2PZ -0.01693 51 3S -1.96700 52 3PX -0.21282 53 3PY 0.23082 54 3PZ 0.09115 55 4XX 0.95816 56 4YY 0.82252 57 4ZZ 0.75863 58 4XY -0.11655 59 4XZ -0.03064 60 4YZ 0.00144 61 5 S 1S 0.00626 62 2S -0.03157 63 2PX -0.00540 64 2PY -0.00350 65 2PZ -0.00015 66 3S 0.22643 67 3PX 0.05757 68 3PY 0.05500 69 3PZ -0.00142 70 4S 0.32113 71 4PX 0.17444 72 4PY 0.08548 73 4PZ 0.00785 74 5XX -0.07670 75 5YY -0.10117 76 5ZZ -0.10209 77 5XY 0.00105 78 5XZ 0.01379 79 5YZ -0.00313 80 6 H 1S -0.01698 81 2S 0.31216 82 7 H 1S -0.00714 83 2S -0.48374 84 8 H 1S 0.01731 85 2S -0.40087 86 9 H 1S 0.01661 87 2S 0.17396 88 10 H 1S 0.00443 89 2S 0.25580 90 11 H 1S 0.00755 91 2S 0.25402 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07767 2 2S -0.18247 0.51625 3 2PX 0.00856 -0.00909 0.53507 4 2PY 0.03282 -0.07082 0.07071 0.66745 5 2PZ 0.02489 -0.04059 -0.04488 -0.07799 0.79366 6 3S -0.25269 0.60439 -0.08399 -0.14775 -0.16985 7 3PX 0.00682 -0.00987 0.30596 0.06274 -0.07072 8 3PY 0.02023 -0.04521 0.05426 0.46302 -0.07275 9 3PZ 0.01709 -0.02940 -0.05653 -0.06909 0.56470 10 4XX -0.01833 0.00499 0.00476 -0.00448 0.00166 11 4YY -0.01326 -0.00641 0.00148 0.03894 -0.00455 12 4ZZ -0.01064 -0.01139 -0.00064 -0.00956 0.02845 13 4XY 0.00305 -0.00657 0.02448 0.00320 -0.00321 14 4XZ -0.00050 0.00120 0.01465 0.00074 0.00456 15 4YZ -0.00054 0.00127 -0.00090 0.01383 0.02659 16 2 C 1S 0.00296 -0.00615 -0.05635 -0.02305 -0.03108 17 2S -0.00301 0.00495 0.11478 0.04415 0.06056 18 2PX 0.03114 -0.07811 -0.25403 -0.10400 -0.14447 19 2PY 0.00589 -0.01992 -0.09789 -0.01650 -0.05505 20 2PZ 0.01142 -0.02937 -0.12222 -0.05120 -0.05594 21 3S 0.03680 -0.08878 0.08739 0.04770 0.09599 22 3PX -0.00627 0.01258 -0.08252 -0.01440 -0.10923 23 3PY 0.00579 -0.01229 -0.01562 0.05109 -0.02349 24 3PZ 0.00243 -0.00402 -0.04775 -0.00576 0.02686 25 4XX -0.00440 0.01134 0.00706 0.01268 0.02390 26 4YY 0.00127 -0.00261 -0.00929 -0.01740 0.00214 27 4ZZ 0.00037 -0.00085 0.00006 0.00293 -0.02773 28 4XY -0.00506 0.01220 0.01129 -0.01557 0.01258 29 4XZ -0.00506 0.01197 0.02094 0.01149 -0.01154 30 4YZ -0.00237 0.00551 0.00885 -0.00304 -0.00373 31 3 C 1S -0.00155 0.00384 0.00774 0.02510 -0.00696 32 2S 0.00433 -0.01054 -0.01665 -0.05248 0.02298 33 2PX -0.00885 0.02048 0.00157 0.04976 0.01402 34 2PY -0.00223 0.01020 0.05742 0.05593 -0.03036 35 2PZ -0.00341 0.00520 0.00355 -0.01583 -0.00411 36 3S -0.01261 0.02387 -0.04350 -0.17865 0.04955 37 3PX -0.00002 0.00229 -0.01616 0.00075 0.08835 38 3PY 0.00228 -0.00240 0.04908 0.04169 -0.02214 39 3PZ -0.00880 0.01770 -0.00396 -0.06097 0.00254 40 4XX -0.00051 0.00100 0.00035 0.00044 0.00118 41 4YY -0.00037 0.00067 0.00317 0.00246 0.00205 42 4ZZ -0.00037 0.00110 -0.00179 -0.00161 -0.00042 43 4XY -0.00068 0.00129 0.00651 0.00762 0.00062 44 4XZ -0.00046 0.00088 0.00109 0.00196 -0.00212 45 4YZ 0.00004 0.00025 0.00321 0.00366 0.00019 46 4 C 1S -0.00038 0.00144 0.00830 0.01989 -0.00449 47 2S 0.00058 -0.00219 -0.01437 -0.04421 0.00151 48 2PX 0.00768 -0.01442 0.00291 0.02358 -0.01915 49 2PY -0.00405 0.01285 0.01038 0.09492 -0.00251 50 2PZ -0.00032 0.00348 -0.00239 0.00761 0.00356 51 3S -0.00091 0.00458 -0.06535 -0.08789 0.10331 52 3PX 0.01171 -0.02328 0.01323 0.07358 -0.01937 53 3PY -0.00131 0.00297 0.01318 0.04742 -0.01781 54 3PZ -0.00097 0.00339 -0.00024 0.00650 -0.00877 55 4XX 0.00000 -0.00002 0.00315 -0.00838 -0.00033 56 4YY 0.00004 -0.00048 -0.00237 0.00638 0.00103 57 4ZZ -0.00060 0.00141 -0.00099 0.00151 -0.00104 58 4XY -0.00015 0.00025 0.00092 0.00005 -0.00118 59 4XZ 0.00007 -0.00013 -0.00028 0.00099 0.00341 60 4YZ 0.00030 -0.00042 -0.00059 0.00164 0.00217 61 5 S 1S 0.00158 -0.00420 -0.00464 0.00987 0.00179 62 2S -0.00681 0.01841 0.01890 -0.04152 -0.00429 63 2PX 0.01126 -0.01836 0.07325 -0.09039 -0.02293 64 2PY -0.00852 0.01734 -0.08502 0.07775 0.03223 65 2PZ -0.00076 0.00223 -0.02432 0.02084 0.03426 66 3S 0.02631 -0.06266 -0.03190 0.09844 0.02623 67 3PX -0.02058 0.03844 -0.18611 0.23001 0.05799 68 3PY 0.01275 -0.02908 0.20860 -0.20162 -0.08106 69 3PZ -0.00111 0.00049 0.06143 -0.04970 -0.10625 70 4S 0.02496 -0.06024 0.08037 -0.02198 -0.08660 71 4PX 0.00102 -0.00782 -0.04805 0.06028 -0.02621 72 4PY -0.00154 0.00591 0.05881 0.01196 -0.03125 73 4PZ -0.00561 0.01133 0.01445 0.00363 -0.09118 74 5XX 0.00044 -0.00001 0.00691 0.04172 0.00693 75 5YY -0.00624 0.01457 -0.03339 -0.02984 0.02448 76 5ZZ 0.00309 -0.00576 0.01662 -0.00251 -0.02417 77 5XY 0.00799 -0.01847 0.02964 -0.04380 -0.01667 78 5XZ 0.00342 -0.00689 0.00543 -0.02244 0.03421 79 5YZ -0.00461 0.00963 -0.01108 0.01325 -0.03525 80 6 H 1S 0.01379 -0.03137 -0.02963 0.01376 0.01506 81 2S 0.01292 -0.02852 -0.05876 0.02951 0.03812 82 7 H 1S 0.00165 -0.00250 -0.01207 -0.00794 0.01011 83 2S -0.00450 0.01060 -0.00430 -0.00195 -0.03704 84 8 H 1S -0.00514 0.01216 0.02835 0.03121 0.00304 85 2S -0.00296 0.00649 0.04906 0.08907 -0.04282 86 9 H 1S -0.00056 0.00371 -0.00882 0.02350 0.01090 87 2S 0.00123 -0.00023 -0.00262 0.03972 0.00620 88 10 H 1S -0.00265 0.00494 -0.00379 0.02046 -0.00474 89 2S -0.00239 0.00467 0.00112 0.03395 -0.01857 90 11 H 1S 0.00340 -0.01059 -0.00798 0.00832 -0.08101 91 2S -0.00714 0.01294 -0.00490 0.00826 -0.17790 6 7 8 9 10 6 3S 0.76351 7 3PX -0.04754 0.17925 8 3PY -0.09419 0.04733 0.32311 9 3PZ -0.11512 -0.06537 -0.06110 0.40649 10 4XX 0.00306 0.00214 -0.00292 0.00139 0.00094 11 4YY -0.01074 0.00215 0.02677 -0.00369 -0.00026 12 4ZZ -0.01678 -0.00189 -0.00722 0.01966 0.00010 13 4XY -0.01003 0.01390 0.00211 -0.00337 0.00002 14 4XZ -0.00182 0.00797 0.00062 0.00267 0.00024 15 4YZ -0.00430 -0.00150 0.00874 0.01803 -0.00014 16 2 C 1S 0.02714 -0.02601 -0.01408 -0.01709 -0.00514 17 2S -0.05036 0.05551 0.02676 0.03461 0.00809 18 2PX -0.03010 -0.14333 -0.06636 -0.08101 0.00370 19 2PY 0.02426 -0.05350 -0.02815 -0.03016 -0.00690 20 2PZ 0.00102 -0.05711 -0.03357 -0.05752 -0.00646 21 3S -0.16186 0.04080 0.02739 0.05900 0.00665 22 3PX 0.04222 -0.04357 -0.00532 -0.06988 0.00218 23 3PY -0.00247 -0.00591 0.02889 -0.01841 -0.00336 24 3PZ 0.00036 -0.02511 -0.00420 0.01251 -0.00269 25 4XX 0.00698 0.00289 0.00883 0.01679 0.00019 26 4YY -0.00010 -0.00598 -0.01252 0.00317 0.00007 27 4ZZ 0.00307 0.00203 0.00285 -0.02119 -0.00030 28 4XY 0.01416 0.00557 -0.01117 0.00870 -0.00010 29 4XZ 0.01233 0.01291 0.00828 -0.00937 -0.00006 30 4YZ 0.00584 0.00522 -0.00143 -0.00293 0.00036 31 3 C 1S 0.00443 0.00590 0.02101 -0.00746 -0.00031 32 2S -0.01027 -0.01294 -0.04270 0.02090 -0.00010 33 2PX 0.05425 0.00602 0.04106 0.01418 -0.00161 34 2PY -0.00119 0.04584 0.05396 -0.03434 -0.00005 35 2PZ 0.02696 0.00957 -0.01254 0.00293 0.00017 36 3S 0.04439 -0.03343 -0.13095 0.04803 0.00076 37 3PX 0.00772 -0.01230 0.00092 0.06576 -0.00101 38 3PY -0.01470 0.03518 0.03549 -0.02550 0.00026 39 3PZ 0.03528 -0.00051 -0.04316 0.00764 0.00080 40 4XX 0.00161 0.00057 0.00058 0.00077 -0.00021 41 4YY -0.00102 0.00137 0.00150 0.00173 0.00049 42 4ZZ 0.00167 -0.00113 -0.00089 -0.00081 -0.00012 43 4XY 0.00165 0.00420 0.00516 0.00024 -0.00027 44 4XZ 0.00265 0.00133 0.00171 -0.00121 -0.00002 45 4YZ -0.00029 0.00201 0.00299 0.00041 0.00009 46 4 C 1S -0.00268 0.00756 0.01370 -0.00431 0.00056 47 2S 0.00393 -0.01247 -0.03063 0.00301 -0.00065 48 2PX -0.05383 0.00409 0.01817 -0.02025 0.00461 49 2PY 0.01156 0.00617 0.07135 -0.00193 0.00453 50 2PZ -0.00699 -0.00747 0.00495 0.00283 0.00143 51 3S 0.01176 -0.04988 -0.06259 0.08196 -0.00149 52 3PX -0.05607 0.01150 0.05268 -0.02002 0.00275 53 3PY 0.00028 0.00896 0.03526 -0.01296 0.00287 54 3PZ 0.00051 -0.00235 0.00420 -0.00860 0.00024 55 4XX 0.00001 0.00208 -0.00579 -0.00025 0.00004 56 4YY -0.00044 -0.00127 0.00399 0.00074 -0.00026 57 4ZZ 0.00223 -0.00083 0.00140 -0.00070 0.00016 58 4XY 0.00103 0.00088 0.00022 -0.00087 -0.00018 59 4XZ 0.00005 -0.00016 0.00067 0.00320 0.00006 60 4YZ -0.00249 -0.00095 0.00116 0.00224 0.00022 61 5 S 1S -0.01300 -0.00097 0.00623 0.00125 0.00085 62 2S 0.05941 0.00284 -0.02332 -0.00116 -0.00392 63 2PX -0.04661 0.04449 -0.06965 -0.01965 0.00624 64 2PY 0.01392 -0.05231 0.05942 0.02500 0.00286 65 2PZ -0.00636 -0.01949 0.01710 0.03891 0.00230 66 3S -0.16814 0.00103 0.04702 0.00965 0.00778 67 3PX 0.07743 -0.10493 0.15933 0.04335 -0.01272 68 3PY 0.00046 0.11779 -0.13791 -0.05684 -0.00391 69 3PZ 0.02647 0.04400 -0.03594 -0.11427 -0.00512 70 4S -0.10751 0.05849 -0.02008 -0.07163 0.00651 71 4PX 0.01492 -0.02475 0.04492 -0.02009 -0.00467 72 4PY 0.01025 0.03622 0.00954 -0.02295 -0.00112 73 4PZ 0.03313 0.01626 0.00238 -0.08609 -0.00330 74 5XX -0.00578 0.00449 0.02852 0.00360 -0.00076 75 5YY 0.02313 -0.02140 -0.02108 0.02013 -0.00020 76 5ZZ -0.00434 0.01050 -0.00040 -0.01781 0.00032 77 5XY -0.01597 0.01651 -0.03016 -0.01185 -0.00035 78 5XZ -0.01225 0.00059 -0.01648 0.02359 0.00013 79 5YZ 0.01655 -0.00427 0.00995 -0.02510 -0.00010 80 6 H 1S -0.05972 -0.02356 0.01575 0.01759 0.00790 81 2S -0.04780 -0.03814 0.02500 0.03301 0.00406 82 7 H 1S -0.00886 -0.01178 -0.00580 0.00474 -0.00076 83 2S 0.01343 -0.00348 0.00058 -0.03107 -0.00080 84 8 H 1S 0.03073 0.02427 0.02643 0.00381 -0.00112 85 2S 0.02176 0.03925 0.06837 -0.03152 -0.00164 86 9 H 1S -0.00291 -0.01114 0.01751 0.01024 0.00200 87 2S -0.01218 -0.00591 0.02866 0.00777 0.00223 88 10 H 1S 0.01935 -0.00032 0.01567 -0.00320 -0.00013 89 2S 0.01763 0.00463 0.02392 -0.01721 -0.00069 90 11 H 1S -0.00663 0.00387 0.00787 -0.07447 -0.00125 91 2S 0.04210 0.01135 0.01073 -0.14160 -0.00260 11 12 13 14 15 11 4YY 0.00256 12 4ZZ -0.00050 0.00163 13 4XY 0.00009 0.00002 0.00151 14 4XZ -0.00002 0.00019 0.00065 0.00080 15 4YZ 0.00076 0.00076 -0.00006 0.00002 0.00155 16 2 C 1S -0.00097 -0.00111 -0.00427 -0.00457 -0.00251 17 2S 0.00093 0.00153 0.00811 0.00817 0.00420 18 2PX -0.00509 -0.00478 -0.01182 -0.00928 -0.00865 19 2PY 0.00096 -0.00386 0.00519 -0.00397 0.00017 20 2PZ -0.00374 0.00559 -0.00542 0.00269 -0.00206 21 3S 0.00141 0.00518 0.00758 0.00662 0.00506 22 3PX -0.00093 -0.00483 -0.00443 -0.00316 -0.00437 23 3PY 0.00311 -0.00157 0.00329 -0.00187 0.00248 24 3PZ -0.00042 0.00324 -0.00222 0.00194 0.00119 25 4XX 0.00067 0.00034 -0.00019 0.00013 0.00123 26 4YY -0.00084 0.00001 -0.00023 -0.00043 -0.00040 27 4ZZ 0.00006 -0.00048 0.00001 0.00019 -0.00091 28 4XY -0.00106 0.00047 0.00053 0.00046 0.00014 29 4XZ 0.00058 -0.00071 0.00086 0.00053 -0.00007 30 4YZ -0.00030 -0.00019 0.00009 0.00017 -0.00019 31 3 C 1S 0.00093 -0.00037 -0.00089 0.00017 0.00019 32 2S -0.00220 0.00014 0.00207 -0.00052 -0.00026 33 2PX 0.00009 0.00031 -0.00277 -0.00008 0.00178 34 2PY 0.00170 0.00159 -0.00568 0.00151 -0.00124 35 2PZ -0.00131 -0.00270 0.00132 0.00031 0.00109 36 3S -0.00918 0.00118 0.00078 -0.00003 -0.00361 37 3PX -0.00079 0.00292 -0.00204 -0.00047 0.00350 38 3PY 0.00131 0.00096 -0.00126 0.00109 0.00009 39 3PZ -0.00363 -0.00105 0.00028 0.00060 -0.00119 40 4XX 0.00014 -0.00004 -0.00026 -0.00002 0.00007 41 4YY 0.00001 -0.00009 0.00034 0.00011 0.00019 42 4ZZ -0.00018 0.00027 -0.00020 0.00003 -0.00010 43 4XY 0.00042 -0.00013 0.00032 0.00023 0.00026 44 4XZ 0.00002 -0.00019 -0.00008 -0.00003 0.00000 45 4YZ 0.00019 -0.00010 -0.00013 -0.00003 -0.00002 46 4 C 1S 0.00061 -0.00005 0.00061 0.00027 0.00038 47 2S -0.00116 0.00010 -0.00096 -0.00040 -0.00114 48 2PX 0.00048 0.00047 0.00017 -0.00017 -0.00093 49 2PY -0.00009 0.00104 0.00156 -0.00005 0.00182 50 2PZ 0.00074 0.00072 -0.00074 0.00093 -0.00028 51 3S -0.00233 0.00230 -0.00402 -0.00139 0.00138 52 3PX 0.00345 -0.00015 0.00013 -0.00046 0.00086 53 3PY -0.00016 0.00010 0.00135 0.00018 0.00018 54 3PZ 0.00030 0.00029 -0.00006 -0.00044 0.00038 55 4XX -0.00040 0.00006 -0.00004 0.00013 -0.00028 56 4YY 0.00049 -0.00014 0.00003 -0.00014 0.00033 57 4ZZ -0.00014 0.00008 -0.00001 0.00000 -0.00004 58 4XY 0.00013 -0.00005 -0.00029 0.00003 -0.00005 59 4XZ 0.00007 -0.00005 0.00000 0.00021 0.00000 60 4YZ 0.00025 -0.00001 -0.00014 0.00034 -0.00022 61 5 S 1S 0.00104 -0.00023 -0.00119 -0.00038 0.00068 62 2S -0.00473 0.00083 0.00572 0.00206 -0.00271 63 2PX -0.00730 0.00384 0.00523 0.00250 -0.00558 64 2PY 0.00335 -0.00061 -0.00587 -0.00358 0.00464 65 2PZ 0.00360 -0.00192 -0.00295 0.00539 -0.00366 66 3S 0.00970 0.00108 -0.00967 -0.00409 0.00452 67 3PX 0.01751 -0.00395 -0.00969 -0.00636 0.01121 68 3PY -0.00857 -0.00124 0.00902 0.00735 -0.00948 69 3PZ -0.00720 0.00278 0.00540 -0.01344 0.00763 70 4S -0.00196 0.00055 0.00125 -0.00006 -0.00359 71 4PX 0.00411 -0.00155 -0.00227 -0.00264 0.00199 72 4PY 0.00117 -0.00151 0.00206 0.00241 -0.00146 73 4PZ -0.00219 -0.00026 0.00198 -0.00855 0.00418 74 5XX 0.00274 -0.00044 0.00034 0.00019 0.00147 75 5YY -0.00156 0.00064 -0.00177 -0.00066 0.00026 76 5ZZ -0.00051 -0.00046 0.00100 0.00038 -0.00112 77 5XY -0.00202 0.00013 0.00150 0.00074 -0.00193 78 5XZ -0.00141 0.00175 0.00038 0.00021 0.00082 79 5YZ 0.00075 -0.00147 -0.00060 -0.00061 -0.00077 80 6 H 1S 0.00041 -0.00072 -0.00416 -0.00107 -0.00021 81 2S 0.00193 -0.00002 -0.00551 -0.00315 0.00167 82 7 H 1S -0.00034 0.00217 -0.00071 -0.00007 -0.00073 83 2S -0.00036 0.00085 -0.00084 0.00053 -0.00207 84 8 H 1S 0.00042 -0.00076 -0.00120 0.00063 0.00105 85 2S 0.00396 -0.00267 -0.00053 0.00080 0.00076 86 9 H 1S 0.00062 0.00080 -0.00051 0.00089 -0.00013 87 2S 0.00172 0.00036 -0.00019 0.00209 -0.00080 88 10 H 1S -0.00073 -0.00016 0.00095 -0.00139 0.00128 89 2S -0.00020 -0.00032 0.00166 -0.00237 0.00232 90 11 H 1S -0.00079 0.00187 0.00044 0.00468 -0.00163 91 2S -0.00070 -0.00203 -0.00019 0.00198 -0.00511 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.05975 0.32346 18 2PX -0.01353 0.02662 0.33682 19 2PY -0.00219 0.00670 -0.03751 0.40688 20 2PZ -0.00761 0.01011 -0.04185 -0.00593 0.41782 21 3S -0.17282 0.27842 0.02799 0.01166 0.02913 22 3PX -0.00984 0.02265 0.13279 -0.02582 -0.01847 23 3PY -0.01014 0.01377 -0.03164 0.15566 -0.00258 24 3PZ -0.00853 0.01757 -0.02894 -0.00796 0.16127 25 4XX -0.01565 -0.00463 -0.00936 -0.01385 -0.01456 26 4YY -0.01569 -0.00513 0.00949 0.00967 -0.00983 27 4ZZ -0.01760 -0.00089 -0.00132 -0.00231 0.02537 28 4XY 0.00232 -0.00469 -0.01748 0.00846 0.00083 29 4XZ 0.00091 -0.00184 -0.01738 0.00070 -0.00305 30 4YZ -0.00036 0.00116 0.00101 -0.01111 -0.00420 31 3 C 1S 0.01057 -0.01973 -0.00593 -0.06168 0.02011 32 2S -0.02074 0.03401 0.00985 0.12280 -0.04395 33 2PX 0.01087 -0.02114 0.01976 -0.03152 0.01396 34 2PY 0.06228 -0.13129 -0.04496 -0.28880 0.09570 35 2PZ -0.01941 0.04160 0.02223 0.09848 -0.02381 36 3S 0.00811 0.00195 0.01058 0.15208 -0.04708 37 3PX 0.00359 -0.00962 0.00850 -0.01560 -0.01154 38 3PY 0.01197 -0.03805 -0.02894 -0.13205 0.05314 39 3PZ -0.00408 0.01280 0.01169 0.05594 -0.01091 40 4XX 0.00227 -0.00555 -0.00065 -0.00768 0.00107 41 4YY -0.00610 0.01127 0.00336 0.00450 -0.00761 42 4ZZ 0.00122 -0.00322 -0.00238 -0.00438 0.00860 43 4XY -0.00052 0.00089 -0.00644 0.00479 -0.00003 44 4XZ 0.00056 -0.00097 0.00194 -0.00108 -0.00146 45 4YZ 0.00306 -0.00593 -0.00014 -0.00776 -0.00645 46 4 C 1S -0.00300 0.00652 -0.00729 0.00875 0.00144 47 2S 0.00606 -0.01462 0.01477 -0.02140 0.00130 48 2PX 0.00108 -0.00482 -0.01526 -0.04410 -0.00711 49 2PY -0.01203 0.03322 -0.01643 0.02942 -0.00892 50 2PZ 0.00172 -0.00297 -0.00593 -0.00554 -0.00510 51 3S 0.01029 -0.02388 0.04985 -0.04635 -0.03609 52 3PX -0.00022 0.00082 -0.00858 -0.04745 -0.01189 53 3PY -0.00766 0.02142 -0.01109 0.02614 -0.00473 54 3PZ 0.00138 -0.00170 -0.00092 0.00081 -0.00178 55 4XX 0.00080 -0.00210 -0.00019 -0.00369 0.00107 56 4YY -0.00077 0.00164 0.00009 0.00567 -0.00172 57 4ZZ -0.00032 0.00073 0.00018 0.00002 0.00146 58 4XY 0.00149 -0.00334 0.00137 -0.00814 0.00239 59 4XZ -0.00073 0.00189 -0.00031 0.00249 -0.00078 60 4YZ 0.00015 -0.00015 -0.00115 -0.00329 -0.00056 61 5 S 1S 0.00029 -0.00128 0.00157 -0.00349 -0.00129 62 2S -0.00141 0.00488 -0.00601 0.01459 0.00438 63 2PX -0.00720 0.02064 -0.02527 0.01460 -0.00905 64 2PY -0.00085 0.00184 0.02182 0.01044 -0.00441 65 2PZ -0.00326 0.01307 -0.00736 -0.00886 0.01043 66 3S 0.00259 -0.01088 0.01520 -0.04471 -0.02213 67 3PX 0.02083 -0.05386 0.06816 -0.04361 0.02274 68 3PY 0.00311 -0.00640 -0.05603 -0.02666 0.01461 69 3PZ 0.00975 -0.03701 0.02292 0.02535 -0.02755 70 4S -0.00319 0.01241 -0.01056 -0.01908 0.00665 71 4PX 0.01008 -0.02150 0.03992 -0.02889 0.02105 72 4PY 0.00193 -0.00329 -0.03291 -0.01252 0.00948 73 4PZ 0.00849 -0.02678 0.02606 0.01592 -0.01475 74 5XX -0.00114 0.00215 -0.01366 -0.00188 -0.00431 75 5YY 0.00304 -0.00643 0.01545 0.00359 0.00368 76 5ZZ -0.00104 0.00225 -0.00177 -0.00147 0.00177 77 5XY 0.00029 -0.00082 0.00160 -0.00560 -0.00106 78 5XZ -0.00138 0.00295 -0.00708 -0.00010 -0.00091 79 5YZ 0.00199 -0.00441 0.00993 0.00263 0.00469 80 6 H 1S -0.05671 0.11408 0.18576 -0.17090 -0.10577 81 2S -0.01144 0.03187 0.14258 -0.14315 -0.09569 82 7 H 1S 0.00689 -0.01873 -0.01456 -0.02104 0.02593 83 2S 0.00904 -0.02023 -0.01991 -0.03658 0.06495 84 8 H 1S 0.01034 -0.02454 -0.00179 -0.02633 0.00023 85 2S 0.01349 -0.02857 -0.00882 -0.05640 0.00389 86 9 H 1S -0.00126 0.00577 -0.00493 -0.00166 -0.00468 87 2S -0.00444 0.01115 -0.01675 0.00053 0.00531 88 10 H 1S -0.00543 0.01330 0.00655 0.02968 -0.00415 89 2S -0.00714 0.01579 0.00179 0.04713 -0.00359 90 11 H 1S -0.05567 0.10951 -0.02376 -0.01725 0.27043 91 2S -0.00638 0.02104 -0.02520 -0.01496 0.23176 21 22 23 24 25 21 3S 0.27282 22 3PX 0.01130 0.06216 23 3PY 0.01853 -0.01371 0.07272 24 3PZ 0.02148 -0.01328 -0.00342 0.06824 25 4XX -0.00465 -0.00337 -0.00379 -0.00368 0.00242 26 4YY -0.00376 0.00211 0.00117 -0.00431 -0.00027 27 4ZZ 0.00039 0.00119 -0.00035 0.00824 -0.00127 28 4XY -0.00591 -0.00730 0.00237 0.00063 0.00034 29 4XZ -0.00452 -0.00458 0.00161 -0.00137 0.00045 30 4YZ -0.00031 0.00165 -0.00394 -0.00195 0.00044 31 3 C 1S 0.00424 0.00355 -0.00877 0.00460 0.00239 32 2S 0.01087 -0.00796 0.02675 -0.01404 -0.00512 33 2PX -0.03578 0.01851 -0.00150 0.00662 0.00557 34 2PY -0.12375 -0.00983 -0.11208 0.03512 0.00881 35 2PZ 0.03472 0.01589 0.04211 -0.00990 -0.00140 36 3S -0.02334 -0.01258 0.01981 -0.01597 -0.00690 37 3PX -0.01285 0.00111 -0.00222 0.00101 0.00498 38 3PY -0.03394 -0.00663 -0.04555 0.01867 0.00351 39 3PZ 0.00784 0.00678 0.01540 -0.00521 -0.00178 40 4XX -0.00574 -0.00010 -0.00313 0.00090 0.00046 41 4YY 0.01075 0.00211 0.00276 -0.00299 0.00001 42 4ZZ -0.00316 -0.00125 -0.00198 0.00318 -0.00010 43 4XY -0.00054 -0.00209 0.00264 0.00057 0.00025 44 4XZ -0.00151 0.00166 0.00004 -0.00056 0.00020 45 4YZ -0.00619 0.00010 -0.00330 -0.00260 0.00062 46 4 C 1S 0.00780 -0.00256 0.00820 0.00071 -0.00013 47 2S -0.01600 0.00577 -0.01631 0.00058 -0.00018 48 2PX 0.00629 -0.01098 -0.02585 -0.00943 -0.00215 49 2PY 0.04950 0.00966 0.03300 -0.01588 0.00105 50 2PZ -0.01061 -0.01008 -0.00954 -0.00755 0.00082 51 3S -0.02767 0.01218 -0.03180 -0.00394 0.00424 52 3PX 0.01218 -0.00342 -0.01422 -0.00923 0.00053 53 3PY 0.03033 0.00411 0.02000 -0.01016 -0.00067 54 3PZ -0.00467 -0.00368 0.00174 -0.00506 0.00025 55 4XX -0.00295 -0.00065 -0.00299 0.00049 -0.00009 56 4YY 0.00152 0.00007 0.00317 -0.00014 0.00008 57 4ZZ 0.00118 0.00068 0.00064 -0.00009 -0.00001 58 4XY -0.00362 0.00074 -0.00301 0.00117 0.00035 59 4XZ 0.00173 0.00025 0.00037 0.00028 0.00006 60 4YZ -0.00104 -0.00109 -0.00355 0.00021 0.00007 61 5 S 1S 0.00383 0.00039 -0.00137 -0.00268 -0.00006 62 2S -0.01603 0.00016 0.00573 0.01162 0.00001 63 2PX 0.02652 -0.01237 -0.00445 -0.01419 -0.00352 64 2PY 0.00795 0.01074 0.01026 -0.00296 0.00123 65 2PZ 0.00408 -0.00359 -0.03181 0.01416 0.00008 66 3S 0.03745 -0.00909 -0.01408 -0.02495 0.00246 67 3PX -0.07927 0.03180 0.00671 0.03869 0.01197 68 3PY -0.03339 -0.02352 -0.03136 0.00884 -0.00398 69 3PZ -0.01385 0.00679 0.08402 -0.04293 0.00020 70 4S 0.04177 -0.00734 -0.00488 -0.02033 -0.00535 71 4PX -0.02787 0.01913 0.00066 0.01337 0.00210 72 4PY -0.01248 -0.00876 -0.00633 0.00577 0.00049 73 4PZ -0.01548 0.01320 0.05057 -0.02433 0.00006 74 5XX 0.00047 -0.00455 0.00267 0.00122 0.00140 75 5YY -0.00775 0.00467 -0.00183 0.00296 0.00036 76 5ZZ 0.00231 0.00084 -0.00042 -0.00155 -0.00105 77 5XY -0.00178 -0.00131 -0.00605 -0.00150 -0.00142 78 5XZ 0.00557 -0.00649 -0.00032 0.00036 0.00046 79 5YZ -0.00677 0.00663 0.00186 -0.00037 -0.00074 80 6 H 1S 0.09945 0.07976 -0.06658 -0.03731 0.00419 81 2S 0.02848 0.05707 -0.05336 -0.03320 0.00624 82 7 H 1S -0.02463 -0.01338 -0.01725 0.01141 -0.00090 83 2S -0.02294 -0.00905 -0.01816 0.02296 -0.00196 84 8 H 1S -0.04172 0.00599 -0.00999 0.00233 0.00390 85 2S -0.04062 0.00923 -0.01243 0.00262 0.00478 86 9 H 1S 0.00521 -0.00201 -0.00409 -0.00664 0.00080 87 2S 0.01020 -0.00659 -0.00678 -0.00018 0.00002 88 10 H 1S 0.02215 0.01355 0.02625 -0.00420 0.00001 89 2S 0.02517 0.00993 0.03988 -0.00631 -0.00043 90 11 H 1S 0.10536 -0.00098 0.00027 0.10501 -0.01128 91 2S 0.01841 0.00236 0.00061 0.08032 -0.01098 26 27 28 29 30 26 4YY 0.00159 27 4ZZ -0.00087 0.00274 28 4XY 0.00013 -0.00026 0.00221 29 4XZ -0.00065 0.00038 0.00076 0.00164 30 4YZ -0.00012 -0.00018 -0.00006 0.00032 0.00077 31 3 C 1S -0.00643 0.00202 -0.00197 0.00090 0.00304 32 2S 0.01142 -0.00511 0.00384 -0.00189 -0.00553 33 2PX -0.00426 0.00166 0.00917 -0.00064 0.00106 34 2PY -0.00593 0.00674 -0.00347 0.00466 0.00820 35 2PZ 0.00749 -0.00991 0.00098 0.00161 0.00750 36 3S 0.01491 -0.00669 0.00954 -0.00297 -0.00598 37 3PX -0.00042 -0.00325 0.00468 -0.00236 0.00005 38 3PY -0.00398 0.00437 -0.00188 0.00272 0.00386 39 3PZ 0.00507 -0.00496 0.00267 0.00046 0.00344 40 4XX 0.00008 -0.00024 -0.00023 0.00014 0.00043 41 4YY 0.00003 -0.00054 -0.00019 -0.00007 0.00021 42 4ZZ -0.00053 0.00097 0.00040 -0.00010 -0.00044 43 4XY -0.00019 -0.00004 0.00062 0.00046 -0.00003 44 4XZ 0.00012 -0.00026 0.00014 0.00012 0.00037 45 4YZ 0.00010 -0.00039 -0.00002 0.00018 0.00032 46 4 C 1S -0.00167 0.00081 0.00144 0.00050 -0.00037 47 2S 0.00317 -0.00140 -0.00320 -0.00098 0.00086 48 2PX 0.00409 -0.00079 -0.00710 0.00150 0.00111 49 2PY -0.00670 0.00365 0.00533 0.00132 -0.00100 50 2PZ -0.00035 0.00045 0.00026 -0.00062 0.00004 51 3S 0.00570 -0.00813 -0.00442 -0.00502 0.00149 52 3PX -0.00026 0.00005 -0.00607 0.00140 0.00124 53 3PY -0.00306 0.00240 0.00298 0.00117 -0.00066 54 3PZ -0.00046 0.00067 -0.00031 -0.00027 0.00001 55 4XX 0.00041 -0.00007 0.00025 0.00003 0.00018 56 4YY -0.00004 -0.00021 -0.00020 -0.00001 -0.00018 57 4ZZ -0.00038 0.00038 0.00024 -0.00004 -0.00009 58 4XY -0.00034 0.00019 -0.00003 -0.00002 0.00026 59 4XZ 0.00010 -0.00032 0.00018 0.00004 0.00011 60 4YZ -0.00001 0.00005 -0.00009 -0.00003 -0.00017 61 5 S 1S -0.00003 -0.00023 -0.00055 -0.00022 0.00006 62 2S 0.00016 0.00041 0.00211 0.00082 -0.00026 63 2PX 0.00181 0.00219 0.00477 0.00135 0.00069 64 2PY -0.00062 -0.00130 -0.00350 -0.00213 -0.00138 65 2PZ 0.00026 -0.00029 0.00072 0.00005 -0.00154 66 3S -0.00047 -0.00155 -0.00517 -0.00214 0.00058 67 3PX -0.00405 -0.00406 -0.01344 -0.00434 -0.00199 68 3PY 0.00164 0.00299 0.00939 0.00547 0.00411 69 3PZ -0.00071 0.00157 -0.00223 -0.00001 0.00426 70 4S -0.00070 0.00494 0.00078 0.00180 0.00190 71 4PX -0.00197 0.00112 -0.00498 -0.00171 0.00016 72 4PY -0.00190 0.00197 0.00239 0.00321 0.00085 73 4PZ -0.00095 0.00176 -0.00293 0.00025 0.00223 74 5XX -0.00086 -0.00053 -0.00113 0.00095 -0.00015 75 5YY 0.00095 -0.00097 0.00073 -0.00168 -0.00030 76 5ZZ -0.00026 0.00114 0.00012 0.00068 0.00028 77 5XY 0.00104 0.00026 0.00054 0.00013 0.00074 78 5XZ 0.00046 -0.00110 0.00111 -0.00066 0.00000 79 5YZ -0.00032 0.00135 -0.00099 0.00029 -0.00001 80 6 H 1S 0.00126 -0.00659 -0.01463 -0.00881 0.00572 81 2S 0.00176 -0.00749 -0.01227 -0.00735 0.00437 82 7 H 1S -0.00187 0.00621 0.00267 -0.00175 -0.00678 83 2S -0.00485 0.00957 0.00182 -0.00017 -0.00458 84 8 H 1S 0.00247 -0.00293 0.00501 0.00189 0.00374 85 2S -0.00180 -0.00027 0.00169 0.00379 0.00475 86 9 H 1S -0.00152 0.00109 0.00066 -0.00054 -0.00084 87 2S -0.00248 0.00246 0.00122 0.00020 -0.00187 88 10 H 1S -0.00154 0.00029 0.00151 0.00026 -0.00015 89 2S -0.00182 0.00059 0.00134 0.00068 -0.00016 90 11 H 1S -0.00955 0.01927 -0.00191 -0.00037 -0.00185 91 2S -0.00860 0.02045 -0.00084 0.00256 -0.00145 31 32 33 34 35 31 3 C 1S 2.05144 32 2S -0.05491 0.30844 33 2PX -0.00438 0.00325 0.38110 34 2PY 0.00217 -0.00518 0.01814 0.38850 35 2PZ 0.00194 -0.00172 0.00316 0.00412 0.41328 36 3S -0.18965 0.29214 0.00560 -0.04355 -0.00081 37 3PX -0.00259 0.01122 0.16436 -0.00088 0.00142 38 3PY 0.00269 -0.00248 0.01125 0.17396 -0.00157 39 3PZ -0.00240 0.00463 -0.00201 -0.00859 0.19416 40 4XX -0.01689 -0.00279 -0.00303 0.01201 0.00878 41 4YY -0.01526 -0.00591 -0.00207 -0.01107 0.00951 42 4ZZ -0.01829 0.00036 0.00976 0.00170 -0.02068 43 4XY -0.00160 0.00331 0.01389 -0.00152 0.00471 44 4XZ -0.00025 0.00071 0.00923 0.00524 0.01268 45 4YZ -0.00071 0.00164 0.00465 0.00994 0.00218 46 4 C 1S 0.01056 -0.01937 0.05861 -0.02578 -0.01006 47 2S -0.01963 0.03127 -0.12017 0.05427 0.02006 48 2PX -0.05212 0.10832 -0.23152 0.14894 0.03802 49 2PY 0.03109 -0.06258 0.13076 -0.04708 -0.02059 50 2PZ 0.00745 -0.01579 0.03440 -0.02227 -0.00433 51 3S 0.00442 0.00870 -0.12495 0.03521 0.03184 52 3PX -0.00870 0.02890 -0.11388 0.09212 0.01597 53 3PY 0.00819 -0.02199 0.06151 -0.02728 -0.00578 54 3PZ 0.00238 -0.00685 0.01447 -0.01287 -0.00938 55 4XX -0.00493 0.00808 0.00214 0.00783 0.00265 56 4YY 0.00008 -0.00098 -0.00071 -0.00648 0.00103 57 4ZZ 0.00218 -0.00497 0.00635 -0.00334 -0.00521 58 4XY 0.00404 -0.00775 0.00972 0.00331 -0.00175 59 4XZ 0.00105 -0.00198 0.00224 -0.00167 0.00981 60 4YZ -0.00069 0.00112 -0.00180 0.00044 -0.00603 61 5 S 1S 0.00071 -0.00049 0.00206 0.00291 -0.00026 62 2S -0.00299 0.00287 -0.00844 -0.01268 0.00133 63 2PX -0.00669 0.01280 -0.01818 -0.01063 0.00470 64 2PY -0.00189 0.00547 -0.02329 0.00661 -0.00091 65 2PZ -0.00151 -0.00027 -0.00295 -0.00332 0.00234 66 3S 0.00653 -0.00999 0.02304 0.03542 -0.00020 67 3PX 0.01765 -0.04040 0.05230 0.03127 -0.01214 68 3PY 0.00432 -0.01637 0.06346 -0.01646 0.00200 69 3PZ 0.00428 0.00083 0.00701 0.00918 -0.00687 70 4S -0.00007 0.00167 0.00171 0.03004 -0.00256 71 4PX 0.00970 -0.02155 0.03904 0.02314 -0.01034 72 4PY 0.00479 -0.01129 0.04380 0.00958 -0.00279 73 4PZ 0.00370 -0.00268 0.00535 0.00973 -0.00557 74 5XX -0.00067 0.00107 -0.01150 0.00733 0.00207 75 5YY 0.00069 -0.00190 0.01307 -0.01118 -0.00079 76 5ZZ -0.00021 0.00023 -0.00128 0.00420 -0.00125 77 5XY -0.00131 0.00172 -0.00852 -0.00026 0.00181 78 5XZ -0.00092 0.00232 -0.00002 -0.00429 0.00101 79 5YZ 0.00102 -0.00244 0.00219 0.00117 -0.00211 80 6 H 1S 0.01013 -0.02163 -0.00545 0.03207 0.00183 81 2S 0.01132 -0.02235 -0.01176 0.05749 0.00442 82 7 H 1S -0.05436 0.10466 0.05982 0.00041 -0.26176 83 2S -0.00675 0.02222 0.04889 0.00564 -0.21863 84 8 H 1S -0.05383 0.10360 0.18901 0.12421 0.14205 85 2S -0.00496 0.01764 0.16097 0.11955 0.12092 86 9 H 1S 0.00723 -0.01888 0.01692 -0.01870 -0.02504 87 2S 0.00726 -0.01662 0.02814 -0.02568 -0.04979 88 10 H 1S 0.00839 -0.01963 0.02097 -0.01911 0.01515 89 2S 0.00910 -0.01836 0.03338 -0.03286 0.02333 90 11 H 1S 0.00953 -0.02456 0.00281 0.03083 -0.03129 91 2S 0.01264 -0.02907 0.01363 0.05716 -0.06270 36 37 38 39 40 36 3S 0.33254 37 3PX 0.01334 0.08305 38 3PY -0.02901 -0.00113 0.08314 39 3PZ 0.02254 -0.00100 -0.00871 0.09886 40 4XX -0.00287 -0.00054 0.00470 0.00369 0.00111 41 4YY -0.00478 -0.00111 -0.00449 0.00443 -0.00014 42 4ZZ 0.00224 0.00380 0.00116 -0.00956 -0.00042 43 4XY 0.00286 0.00582 -0.00022 0.00177 -0.00007 44 4XZ 0.00026 0.00372 0.00236 0.00592 0.00038 45 4YZ 0.00091 0.00213 0.00394 0.00069 0.00032 46 4 C 1S 0.00201 0.01314 -0.00303 -0.00435 -0.00489 47 2S 0.01096 -0.03752 0.01210 0.00974 0.00809 48 2PX 0.08666 -0.11335 0.07031 0.01574 0.00145 49 2PY -0.06600 0.03879 -0.01488 -0.00919 -0.00893 50 2PZ -0.01076 0.01478 -0.01481 -0.00877 -0.00333 51 3S -0.00228 -0.02079 -0.00499 0.01638 0.01075 52 3PX 0.00289 -0.05885 0.04689 -0.00004 0.00063 53 3PY -0.02201 0.01429 -0.00784 -0.00111 -0.00519 54 3PZ -0.01166 0.00660 -0.00537 -0.01070 -0.00175 55 4XX 0.00924 0.00106 0.00356 0.00195 0.00028 56 4YY -0.00241 0.00038 -0.00279 -0.00021 0.00006 57 4ZZ -0.00461 0.00208 -0.00152 -0.00239 -0.00047 58 4XY -0.00768 0.00471 0.00135 -0.00114 0.00034 59 4XZ -0.00036 0.00094 -0.00140 0.00535 0.00018 60 4YZ 0.00312 -0.00103 -0.00088 -0.00233 -0.00022 61 5 S 1S -0.00624 0.00277 0.00374 0.00026 0.00014 62 2S 0.02169 -0.00922 -0.01600 -0.00086 -0.00057 63 2PX 0.05291 -0.02582 -0.00279 0.01632 -0.00392 64 2PY 0.00090 -0.01600 0.00488 -0.00421 -0.00251 65 2PZ 0.03487 -0.00306 -0.01625 0.02038 0.00003 66 3S -0.03459 0.01628 0.03448 -0.00201 0.00149 67 3PX -0.10932 0.05522 0.00251 -0.04309 0.01137 68 3PY 0.01958 0.03456 -0.01382 0.01651 0.00661 69 3PZ -0.09587 0.01501 0.04564 -0.04623 -0.00030 70 4S -0.00085 -0.01638 0.03158 0.00420 -0.00347 71 4PX -0.04891 0.02305 0.00996 -0.01940 0.00326 72 4PY -0.00823 0.01579 0.00393 -0.00033 0.00113 73 4PZ -0.06334 0.00596 0.02784 -0.02899 0.00013 74 5XX -0.00871 -0.00374 0.00372 -0.00321 0.00088 75 5YY 0.00556 0.01042 -0.00813 0.00224 0.00023 76 5ZZ 0.00048 -0.00471 0.00309 -0.00007 -0.00058 77 5XY 0.00599 -0.00221 -0.00086 0.00323 0.00115 78 5XZ 0.00509 0.00398 -0.00160 0.00113 -0.00016 79 5YZ -0.00546 -0.00266 0.00074 -0.00246 -0.00024 80 6 H 1S -0.05097 0.00567 0.01614 -0.00844 0.00145 81 2S -0.04992 0.00733 0.02357 -0.00914 0.00337 82 7 H 1S 0.10305 0.02815 0.00286 -0.12129 -0.00679 83 2S 0.02320 0.01524 0.00596 -0.10177 -0.00570 84 8 H 1S 0.08819 0.08284 0.05581 0.06293 0.00500 85 2S -0.00607 0.06443 0.05535 0.04772 0.00539 86 9 H 1S -0.01994 0.00723 -0.01527 -0.01362 -0.00242 87 2S -0.00730 0.00591 -0.01664 -0.02178 -0.00443 88 10 H 1S -0.03292 0.00951 -0.00686 0.00841 0.00074 89 2S -0.03612 0.01204 -0.00661 0.00708 -0.00102 90 11 H 1S -0.04503 -0.01802 0.03033 -0.01919 -0.00172 91 2S -0.04455 -0.02109 0.03855 -0.03294 -0.00149 41 42 43 44 45 41 4YY 0.00125 42 4ZZ -0.00055 0.00165 43 4XY -0.00012 0.00015 0.00099 44 4XZ 0.00016 -0.00051 0.00045 0.00091 45 4YZ -0.00024 -0.00005 0.00015 0.00022 0.00061 46 4 C 1S -0.00004 0.00224 0.00457 0.00129 -0.00048 47 2S -0.00079 -0.00505 -0.00876 -0.00242 0.00088 48 2PX -0.00068 -0.00614 -0.00844 -0.00270 0.00274 49 2PY 0.00927 0.00414 -0.00120 0.00199 -0.00048 50 2PZ -0.00092 0.00484 0.00147 -0.00921 0.00548 51 3S -0.00111 -0.00705 -0.00924 -0.00246 0.00119 52 3PX 0.00049 -0.00334 -0.00434 -0.00112 0.00195 53 3PY 0.00506 0.00196 -0.00049 0.00110 -0.00036 54 3PZ -0.00050 0.00264 0.00049 -0.00462 0.00225 55 4XX -0.00050 0.00003 0.00035 0.00031 0.00024 56 4YY 0.00013 -0.00019 0.00014 0.00004 -0.00023 57 4ZZ 0.00030 0.00049 -0.00016 -0.00024 -0.00001 58 4XY -0.00034 0.00030 0.00038 0.00015 0.00018 59 4XZ 0.00036 -0.00053 0.00017 0.00046 -0.00001 60 4YZ -0.00027 0.00044 -0.00002 -0.00072 0.00036 61 5 S 1S 0.00001 0.00007 0.00016 0.00015 0.00014 62 2S 0.00005 -0.00034 -0.00061 -0.00058 -0.00057 63 2PX 0.00259 0.00031 -0.00129 -0.00050 -0.00044 64 2PY 0.00213 -0.00064 -0.00229 -0.00047 -0.00017 65 2PZ -0.00002 -0.00048 0.00068 -0.00005 0.00079 66 3S -0.00037 0.00002 0.00162 0.00142 0.00193 67 3PX -0.00765 -0.00101 0.00416 0.00114 0.00114 68 3PY -0.00620 0.00121 0.00601 0.00108 0.00009 69 3PZ 0.00020 0.00113 -0.00171 0.00005 -0.00216 70 4S 0.00181 0.00133 -0.00044 0.00074 0.00036 71 4PX -0.00285 0.00078 0.00155 0.00104 0.00039 72 4PY -0.00170 0.00122 0.00324 0.00099 0.00073 73 4PZ 0.00011 0.00035 -0.00105 0.00084 -0.00143 74 5XX -0.00032 -0.00068 0.00038 -0.00014 0.00023 75 5YY -0.00016 0.00038 -0.00023 0.00008 -0.00024 76 5ZZ 0.00022 0.00019 -0.00009 0.00004 0.00003 77 5XY -0.00079 -0.00037 -0.00014 -0.00018 -0.00005 78 5XZ 0.00007 0.00016 -0.00006 -0.00044 -0.00001 79 5YZ -0.00016 0.00037 -0.00004 -0.00031 0.00019 80 6 H 1S 0.00531 -0.00349 -0.00481 0.00122 0.00245 81 2S 0.00208 -0.00336 -0.00406 0.00124 0.00335 82 7 H 1S -0.00863 0.01574 0.00051 -0.00696 -0.00023 83 2S -0.00669 0.01373 -0.00021 -0.00655 -0.00089 84 8 H 1S -0.00298 -0.00183 0.00946 0.01086 0.00659 85 2S -0.00179 -0.00233 0.00803 0.00966 0.00564 86 9 H 1S 0.00174 0.00327 -0.00268 -0.00627 0.00295 87 2S 0.00098 0.00486 -0.00068 -0.00567 0.00212 88 10 H 1S 0.00473 -0.00268 -0.00300 0.00508 -0.00316 89 2S 0.00454 -0.00200 -0.00068 0.00480 -0.00324 90 11 H 1S -0.00175 0.00592 0.00024 -0.00186 -0.00586 91 2S -0.00444 0.00752 0.00009 -0.00196 -0.00377 46 47 48 49 50 46 4 C 1S 2.05204 47 2S -0.05643 0.30835 48 2PX -0.00307 0.01219 0.35973 49 2PY -0.00616 0.01412 -0.02879 0.38505 50 2PZ -0.00022 -0.00112 0.00337 -0.00147 0.42458 51 3S -0.19695 0.31260 -0.03453 -0.05793 0.00078 52 3PX 0.00396 -0.00669 0.19131 0.00529 0.00248 53 3PY 0.00472 -0.00148 -0.00040 0.20073 -0.00221 54 3PZ -0.00046 0.00077 0.00111 0.00048 0.19751 55 4XX -0.01508 -0.00689 0.00397 -0.01264 -0.00279 56 4YY -0.01826 -0.00057 -0.00546 -0.00319 -0.00444 57 4ZZ -0.01883 0.00179 -0.00425 0.01712 0.00777 58 4XY 0.00052 -0.00159 -0.01393 -0.00715 0.00327 59 4XZ -0.00037 0.00079 -0.00269 0.00304 -0.00527 60 4YZ 0.00016 -0.00053 0.00354 -0.00374 0.02315 61 5 S 1S -0.00043 -0.00118 -0.00557 -0.00849 -0.00047 62 2S 0.00161 0.00485 0.02351 0.03551 0.00210 63 2PX 0.01902 -0.02993 0.06526 0.08080 0.00256 64 2PY 0.01800 -0.02945 0.09010 0.07730 -0.00197 65 2PZ -0.00167 0.00168 -0.00288 -0.00556 0.00827 66 3S 0.00419 -0.02055 -0.04193 -0.07669 -0.00474 67 3PX -0.04443 0.08073 -0.16977 -0.20720 -0.00754 68 3PY -0.04062 0.07727 -0.22921 -0.19865 0.00454 69 3PZ 0.00434 -0.00557 0.00807 0.01531 -0.02849 70 4S 0.03332 -0.05321 0.05214 0.04660 -0.00714 71 4PX -0.00295 0.01082 -0.06116 -0.05610 -0.00832 72 4PY 0.00458 -0.00655 -0.05830 -0.02917 0.00694 73 4PZ 0.00247 -0.00365 0.00458 0.01384 -0.04477 74 5XX -0.00295 0.00518 0.00636 -0.01632 -0.00012 75 5YY -0.00589 0.01083 -0.02414 0.00012 0.00051 76 5ZZ 0.00400 -0.00756 0.01184 0.01148 -0.00013 77 5XY -0.01092 0.02138 -0.01957 -0.03418 -0.00043 78 5XZ -0.00036 0.00047 -0.00093 -0.00151 0.01268 79 5YZ 0.00076 -0.00122 0.00234 0.00318 0.01760 80 6 H 1S -0.00802 0.01570 0.02449 -0.01773 -0.00140 81 2S -0.00981 0.02005 0.02954 -0.03932 -0.00160 82 7 H 1S 0.00853 -0.02035 -0.02382 0.00868 0.02549 83 2S 0.01014 -0.02107 -0.03963 0.02518 0.04685 84 8 H 1S 0.00979 -0.02360 -0.02356 0.00730 -0.01034 85 2S 0.01149 -0.02492 -0.04601 0.01218 -0.01734 86 9 H 1S -0.05550 0.10794 -0.01192 0.12108 0.23968 87 2S -0.00782 0.02493 -0.00177 0.09860 0.19968 88 10 H 1S -0.05580 0.11001 -0.05396 0.16471 -0.20466 89 2S -0.00892 0.02819 -0.03756 0.13233 -0.16945 90 11 H 1S 0.00525 -0.00740 -0.00398 0.01282 -0.00238 91 2S 0.00526 -0.00789 -0.00322 0.01937 0.00595 51 52 53 54 55 51 3S 0.37724 52 3PX -0.03668 0.11243 53 3PY -0.04708 0.01026 0.10746 54 3PZ -0.00062 0.00276 -0.00101 0.09603 55 4XX -0.00516 0.00103 -0.00593 -0.00172 0.00119 56 4YY 0.00234 -0.00255 -0.00199 -0.00171 0.00000 57 4ZZ 0.00045 -0.00161 0.00854 0.00377 -0.00058 58 4XY 0.00160 -0.00675 -0.00438 0.00141 0.00023 59 4XZ 0.00156 -0.00173 0.00164 -0.00358 -0.00004 60 4YZ 0.00014 0.00128 -0.00178 0.00953 0.00003 61 5 S 1S -0.00120 0.00185 -0.00192 -0.00021 0.00092 62 2S 0.01323 -0.00716 0.00702 0.00089 -0.00438 63 2PX -0.08806 0.03204 0.06082 -0.00287 0.00114 64 2PY -0.06217 0.05794 0.04468 0.00167 -0.00395 65 2PZ 0.01540 -0.01206 -0.00170 -0.02424 0.00084 66 3S -0.05164 0.01664 -0.01477 -0.00373 0.00884 67 3PX 0.18878 -0.08311 -0.13827 0.00783 -0.00292 68 3PY 0.12147 -0.14976 -0.10907 -0.00427 0.00702 69 3PZ -0.03517 0.03207 0.00127 0.04951 -0.00254 70 4S -0.11834 0.04637 0.04504 -0.00142 0.00464 71 4PX 0.03948 -0.02830 -0.03990 0.00358 -0.00083 72 4PY -0.00408 -0.03241 -0.01591 0.00004 0.00157 73 4PZ -0.02283 0.02095 0.00329 0.01537 -0.00185 74 5XX 0.00848 0.00568 -0.00953 0.00043 -0.00020 75 5YY 0.02160 -0.01639 -0.00218 -0.00035 -0.00033 76 5ZZ -0.01545 0.00666 0.00721 0.00004 0.00004 77 5XY 0.02749 -0.01505 -0.01814 -0.00030 0.00110 78 5XZ 0.00403 -0.00195 -0.00127 0.00646 0.00013 79 5YZ -0.00554 0.00265 0.00197 0.00923 -0.00038 80 6 H 1S 0.05218 0.02730 -0.01423 -0.00076 0.00008 81 2S 0.06114 0.02893 -0.02745 0.00127 0.00028 82 7 H 1S -0.03856 -0.01991 0.00417 0.01634 0.00149 83 2S -0.04171 -0.02238 0.01182 0.02572 -0.00056 84 8 H 1S -0.03253 -0.01514 0.00482 -0.00880 0.00734 85 2S -0.03137 -0.01598 0.00470 -0.01074 0.00435 86 9 H 1S 0.09363 -0.00530 0.05882 0.11002 -0.00784 87 2S 0.00614 0.00088 0.05123 0.08700 -0.00517 88 10 H 1S 0.08970 -0.02421 0.08139 -0.09143 -0.00674 89 2S 0.00424 -0.01096 0.06727 -0.07014 -0.00479 90 11 H 1S -0.04748 -0.00214 0.00908 0.00125 -0.00026 91 2S -0.05878 -0.00017 0.01332 0.00830 -0.00009 56 57 58 59 60 56 4YY 0.00058 57 4ZZ -0.00005 0.00118 58 4XY 0.00014 -0.00015 0.00109 59 4XZ 0.00006 -0.00004 -0.00001 0.00060 60 4YZ -0.00036 0.00028 0.00013 -0.00016 0.00189 61 5 S 1S 0.00050 -0.00098 0.00154 -0.00015 -0.00003 62 2S -0.00220 0.00390 -0.00685 0.00064 0.00026 63 2PX -0.00581 0.00362 -0.00550 0.00082 0.00071 64 2PY -0.00134 0.00316 -0.00725 -0.00046 -0.00046 65 2PZ -0.00118 -0.00031 0.00029 0.00621 0.00903 66 3S 0.00241 -0.00743 0.01270 -0.00085 -0.00041 67 3PX 0.01001 -0.00672 0.01130 -0.00183 -0.00242 68 3PY 0.00154 -0.00592 0.01376 0.00133 0.00126 69 3PZ 0.00364 0.00028 -0.00105 -0.01542 -0.02339 70 4S -0.00283 -0.00050 0.00112 -0.00149 -0.00170 71 4PX 0.00273 -0.00155 0.00394 -0.00160 -0.00252 72 4PY 0.00035 -0.00089 0.00377 0.00079 0.00119 73 4PZ 0.00274 -0.00013 -0.00070 -0.00846 -0.01481 74 5XX 0.00076 -0.00088 0.00008 -0.00010 0.00020 75 5YY 0.00024 0.00042 0.00077 0.00034 -0.00009 76 5ZZ -0.00057 0.00044 -0.00073 -0.00012 0.00000 77 5XY 0.00003 -0.00111 0.00146 -0.00015 -0.00003 78 5XZ -0.00025 0.00017 -0.00004 -0.00029 0.00032 79 5YZ -0.00008 0.00051 0.00012 -0.00051 0.00075 80 6 H 1S -0.00059 -0.00080 0.00177 -0.00029 0.00068 81 2S 0.00008 -0.00186 0.00201 -0.00092 -0.00006 82 7 H 1S -0.00142 0.00297 0.00023 -0.00682 0.00518 83 2S -0.00157 0.00432 0.00184 -0.00568 0.00521 84 8 H 1S -0.00169 -0.00227 0.00285 0.00342 -0.00292 85 2S -0.00055 -0.00150 0.00468 0.00331 -0.00336 86 9 H 1S -0.00326 0.01082 -0.00066 -0.00156 0.01305 87 2S -0.00330 0.00855 -0.00071 -0.00096 0.01317 88 10 H 1S 0.00220 0.00447 -0.00361 0.00412 -0.01453 89 2S 0.00233 0.00282 -0.00336 0.00208 -0.01407 90 11 H 1S -0.00083 0.00178 0.00076 -0.00104 -0.00029 91 2S -0.00147 0.00249 0.00140 -0.00277 -0.00040 61 62 63 64 65 61 5 S 1S 2.15398 62 2S -0.60129 2.35860 63 2PX 0.00699 -0.03324 2.05811 64 2PY -0.00028 0.00143 0.01217 2.03428 65 2PZ -0.00125 0.00682 0.01213 -0.01035 2.11223 66 3S 0.03360 -0.41163 0.07106 -0.00068 -0.01013 67 3PX -0.01868 0.08775 -0.18118 -0.03326 -0.03363 68 3PY 0.00050 -0.00257 -0.03371 -0.11788 0.02870 69 3PZ 0.00325 -0.01741 -0.03380 0.02835 -0.33260 70 4S 0.06527 -0.26548 0.11842 0.00982 -0.03377 71 4PX -0.00960 0.04732 -0.09059 -0.01354 -0.03647 72 4PY 0.00171 -0.00675 -0.00903 -0.05100 0.01912 73 4PZ 0.00231 -0.01195 -0.02788 0.02318 -0.23583 74 5XX 0.02555 -0.03049 -0.01120 0.00073 0.00011 75 5YY 0.02563 -0.03114 -0.00738 -0.00391 0.00344 76 5ZZ 0.02448 -0.02550 0.00798 0.00147 -0.00116 77 5XY 0.00042 -0.00185 -0.00177 -0.02176 -0.00146 78 5XZ -0.00001 0.00017 0.00269 -0.00129 -0.00444 79 5YZ 0.00006 -0.00052 -0.00220 0.00271 -0.00342 80 6 H 1S 0.00214 -0.00861 -0.01973 0.01521 -0.00068 81 2S 0.00114 -0.00403 -0.03790 0.01903 -0.01465 82 7 H 1S 0.00019 -0.00051 -0.00097 -0.00325 0.00007 83 2S -0.00018 0.00009 0.00267 -0.00591 0.00069 84 8 H 1S 0.00160 -0.00646 -0.01156 -0.01299 -0.00021 85 2S 0.00111 -0.00461 -0.02326 -0.01632 -0.00379 86 9 H 1S -0.00336 0.01451 0.01313 0.00916 0.02091 87 2S -0.00398 0.01497 0.02494 0.01786 0.05174 88 10 H 1S -0.00305 0.01281 0.00772 0.01237 -0.02280 89 2S -0.00310 0.01087 0.00797 0.02704 -0.05781 90 11 H 1S -0.00064 0.00176 0.00419 -0.00487 0.00264 91 2S -0.00106 0.00110 0.00896 -0.00799 -0.01272 66 67 68 69 70 66 3S 1.22466 67 3PX -0.18056 0.62986 68 3PY -0.00044 0.08775 0.46220 69 3PZ 0.02583 0.09105 -0.07616 1.03854 70 4S 0.49531 -0.28338 -0.03229 0.08011 0.29989 71 4PX -0.10995 0.20071 0.03550 0.09442 -0.09558 72 4PY 0.01106 0.02605 0.08997 -0.05075 -0.00418 73 4PZ 0.01870 0.07405 -0.06115 0.58751 0.04157 74 5XX -0.00981 0.03696 -0.00329 -0.00010 -0.01461 75 5YY -0.00909 0.02016 0.00891 -0.00959 -0.01465 76 5ZZ -0.02511 -0.02533 -0.00396 0.00338 0.00538 77 5XY 0.00128 0.00339 0.06594 0.00468 0.00064 78 5XZ -0.00107 -0.00879 0.00447 0.01537 0.00108 79 5YZ 0.00098 0.00657 -0.00883 0.00912 0.00124 80 6 H 1S 0.02959 0.05549 -0.04184 0.00173 -0.00516 81 2S 0.02149 0.10154 -0.04953 0.03975 -0.02465 82 7 H 1S -0.00245 0.00033 0.00878 0.00073 0.00225 83 2S -0.00538 -0.00593 0.01743 -0.00154 0.00839 84 8 H 1S 0.01943 0.03259 0.03502 0.00011 0.00414 85 2S 0.01733 0.06528 0.04122 0.00561 -0.00136 86 9 H 1S -0.03694 -0.03573 -0.02603 -0.05967 -0.01616 87 2S -0.02629 -0.06564 -0.03829 -0.12922 -0.00177 88 10 H 1S -0.03479 -0.01994 -0.03503 0.06412 -0.00462 89 2S -0.02260 -0.02216 -0.06131 0.14849 0.01311 90 11 H 1S -0.01426 -0.01218 0.01406 -0.00750 0.02222 91 2S -0.01024 -0.01985 0.02025 0.04402 0.03531 71 72 73 74 75 71 4PX 0.07775 72 4PY 0.00882 0.02707 73 4PZ 0.06114 -0.03014 0.33958 74 5XX 0.00958 0.00154 0.00152 0.00563 75 5YY 0.00494 -0.00046 -0.00573 -0.00103 0.00635 76 5ZZ -0.00447 -0.00033 0.00163 -0.00049 -0.00171 77 5XY 0.00325 0.00936 -0.00075 -0.00107 0.00069 78 5XZ -0.00294 -0.00163 0.00494 -0.00096 0.00102 79 5YZ 0.00349 -0.00036 0.00667 0.00022 -0.00061 80 6 H 1S 0.02457 -0.01823 0.00528 -0.00015 0.00230 81 2S 0.03712 -0.01867 0.02790 0.00392 0.00334 82 7 H 1S 0.00472 0.00643 -0.00133 -0.00310 0.00221 83 2S 0.00565 0.01056 -0.00235 -0.00399 0.00119 84 8 H 1S 0.01896 0.02323 0.00151 -0.00027 0.00125 85 2S 0.03187 0.02800 0.00900 0.00344 -0.00205 86 9 H 1S -0.01997 -0.00464 -0.04837 -0.00298 0.00510 87 2S -0.02975 0.00062 -0.08502 -0.00342 0.00077 88 10 H 1S -0.00189 -0.01357 0.05240 -0.00477 0.00634 89 2S 0.00428 -0.01622 0.09825 -0.00380 0.00114 90 11 H 1S 0.00830 0.00978 -0.00331 -0.00156 -0.00407 91 2S 0.01183 0.01321 0.02964 -0.00332 -0.00597 76 77 78 79 80 76 5ZZ 0.00347 77 5XY -0.00003 0.01146 78 5XZ -0.00047 0.00127 0.00304 79 5YZ 0.00054 -0.00148 -0.00150 0.00306 80 6 H 1S -0.00175 0.00017 -0.00179 0.00065 0.21735 81 2S -0.00443 -0.00196 -0.00103 0.00071 0.16182 82 7 H 1S 0.00076 -0.00134 0.00098 0.00187 -0.02006 83 2S 0.00227 -0.00071 -0.00040 0.00478 -0.02637 84 8 H 1S -0.00029 -0.00138 -0.00099 -0.00093 -0.00083 85 2S 0.00028 -0.00104 -0.00463 0.00124 0.00676 86 9 H 1S 0.00025 -0.00349 0.00619 0.01004 -0.00139 87 2S 0.00252 -0.00835 0.00331 0.00831 -0.00993 88 10 H 1S 0.00035 -0.00430 -0.00587 -0.00720 -0.00573 89 2S 0.00203 -0.00888 -0.00401 -0.00430 -0.01252 90 11 H 1S 0.00468 0.00001 -0.00243 0.00449 -0.03023 91 2S 0.00720 0.00120 -0.00600 0.00952 -0.05782 81 82 83 84 85 81 2S 0.13886 82 7 H 1S -0.02159 0.21361 83 2S -0.02879 0.15939 0.13787 84 8 H 1S 0.00584 -0.02534 -0.04428 0.21288 85 2S 0.01336 -0.04691 -0.04349 0.16371 0.14816 86 9 H 1S -0.00843 0.02412 0.03862 -0.02329 -0.02431 87 2S -0.01998 0.04087 0.05056 -0.02565 -0.02552 88 10 H 1S -0.01108 -0.02531 -0.02549 0.00483 0.01247 89 2S -0.01321 -0.02616 -0.02503 0.00912 0.01593 90 11 H 1S -0.05391 0.02661 0.05335 -0.01556 -0.00648 91 2S -0.06377 0.04519 0.07140 -0.01364 0.00054 86 87 88 89 90 86 9 H 1S 0.21349 87 2S 0.15955 0.14070 88 10 H 1S -0.02973 -0.05419 0.21310 89 2S -0.05245 -0.06208 0.15764 0.13836 90 11 H 1S 0.00117 0.01104 0.00164 0.00470 0.21824 91 2S 0.00596 0.01306 0.00021 0.00625 0.17493 91 91 2S 0.17264 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07767 2 2S -0.04264 0.51625 3 2PX 0.00000 0.00000 0.53507 4 2PY 0.00000 0.00000 0.00000 0.66745 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.79366 6 3S -0.04227 0.46154 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15344 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23221 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28321 10 4XX -0.00061 0.00273 0.00000 0.00000 0.00000 11 4YY -0.00044 -0.00351 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00623 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 -0.00001 -0.00022 -0.00003 -0.00006 17 2S -0.00002 0.00043 0.01174 0.00158 0.00292 18 2PX -0.00050 0.01040 0.03249 0.00617 0.01156 19 2PY -0.00003 0.00093 0.00580 -0.00035 0.00154 20 2PZ -0.00009 0.00184 0.00978 0.00143 -0.00023 21 3S 0.00133 -0.01922 0.00969 0.00185 0.00502 22 3PX 0.00042 -0.00441 0.00556 0.00092 0.00945 23 3PY -0.00014 0.00151 0.00100 0.00480 0.00071 24 3PZ -0.00008 0.00067 0.00413 0.00017 0.00203 25 4XX -0.00006 0.00172 0.00107 0.00103 0.00262 26 4YY 0.00000 -0.00010 -0.00051 0.00016 0.00006 27 4ZZ 0.00000 -0.00004 0.00000 0.00008 0.00008 28 4XY -0.00004 0.00095 0.00111 0.00043 0.00073 29 4XZ -0.00006 0.00126 0.00277 0.00066 -0.00009 30 4YZ -0.00001 0.00020 0.00051 0.00004 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00002 -0.00009 0.00000 33 2PX 0.00000 -0.00003 0.00000 -0.00014 0.00000 34 2PY 0.00000 -0.00002 -0.00016 -0.00019 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00006 0.00083 -0.00087 -0.00471 0.00009 37 3PX 0.00000 -0.00015 0.00033 -0.00004 -0.00030 38 3PY -0.00003 0.00021 -0.00249 -0.00202 0.00010 39 3PZ 0.00001 -0.00010 0.00001 0.00028 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00013 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00008 -0.00004 -0.00168 0.00025 52 3PX 0.00000 0.00004 0.00012 -0.00014 0.00000 53 3PY 0.00001 -0.00019 -0.00003 -0.00270 0.00015 54 3PZ 0.00000 -0.00003 0.00000 -0.00005 -0.00007 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00002 -0.00004 0.00000 63 2PX 0.00000 -0.00001 -0.00008 -0.00012 -0.00001 64 2PY 0.00000 -0.00001 -0.00011 -0.00009 -0.00001 65 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 66 3S 0.00017 -0.00393 0.00165 0.00529 0.00041 67 3PX -0.00024 0.00345 0.00905 0.01878 0.00137 68 3PY -0.00015 0.00271 0.01703 0.01110 0.00199 69 3PZ 0.00000 -0.00001 0.00145 0.00122 -0.00242 70 4S 0.00068 -0.01002 -0.00469 -0.00133 -0.00152 71 4PX 0.00004 -0.00175 0.00010 0.00498 -0.00063 72 4PY 0.00006 -0.00137 0.00486 -0.00010 0.00078 73 4PZ 0.00007 -0.00076 0.00035 -0.00009 -0.00640 74 5XX 0.00000 0.00000 -0.00025 0.00275 0.00013 75 5YY -0.00002 0.00080 0.00227 -0.00124 0.00050 76 5ZZ 0.00000 -0.00007 -0.00022 -0.00004 0.00010 77 5XY -0.00005 0.00145 0.00218 0.00344 0.00050 78 5XZ -0.00001 0.00016 0.00012 0.00067 0.00053 79 5YZ -0.00001 0.00023 0.00033 0.00031 0.00057 80 6 H 1S 0.00000 -0.00009 -0.00016 -0.00001 0.00001 81 2S 0.00015 -0.00225 -0.00365 -0.00023 0.00024 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00017 -0.00005 -0.00002 0.00021 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00010 0.00020 -0.00003 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00010 0.00001 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00010 0.00001 90 11 H 1S 0.00000 -0.00002 -0.00002 0.00001 -0.00026 91 2S -0.00007 0.00090 -0.00016 0.00008 -0.00819 6 7 8 9 10 6 3S 0.76351 7 3PX 0.00000 0.17925 8 3PY 0.00000 0.00000 0.32311 9 3PZ 0.00000 0.00000 0.00000 0.40649 10 4XX 0.00214 0.00000 0.00000 0.00000 0.00094 11 4YY -0.00750 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.01173 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 0.00109 -0.00237 -0.00045 -0.00073 -0.00013 17 2S -0.01324 0.02295 0.00386 0.00674 0.00187 18 2PX 0.00706 0.02822 0.00907 0.01493 -0.00085 19 2PY -0.00199 0.00731 -0.00412 0.00194 0.00091 20 2PZ -0.00011 0.01053 0.00216 -0.00618 0.00114 21 3S -0.07317 0.01712 0.00402 0.01167 0.00201 22 3PX -0.02241 0.00230 0.00092 0.01623 -0.00070 23 3PY 0.00046 0.00102 0.01097 0.00149 0.00056 24 3PZ -0.00009 0.00583 0.00034 0.00413 0.00060 25 4XX 0.00196 0.00089 0.00156 0.00401 0.00005 26 4YY -0.00002 -0.00190 -0.00053 0.00048 0.00001 27 4ZZ 0.00058 0.00069 0.00034 -0.00142 -0.00006 28 4XY 0.00102 0.00039 0.00140 0.00053 -0.00002 29 4XZ 0.00120 0.00122 0.00051 0.00083 -0.00001 30 4YZ 0.00020 0.00032 0.00008 0.00009 0.00004 31 3 C 1S 0.00001 0.00002 0.00011 0.00000 0.00000 32 2S -0.00028 -0.00066 -0.00286 0.00009 0.00000 33 2PX -0.00140 -0.00019 -0.00267 -0.00006 0.00001 34 2PY 0.00004 -0.00298 -0.00361 0.00020 0.00000 35 2PZ -0.00006 -0.00004 0.00007 0.00005 0.00000 36 3S 0.00535 -0.00435 -0.02240 0.00056 0.00004 37 3PX -0.00127 0.00075 -0.00022 -0.00104 0.00007 38 3PY 0.00318 -0.00822 -0.00675 0.00053 -0.00003 39 3PZ -0.00052 0.00001 0.00090 0.00089 -0.00001 40 4XX 0.00004 0.00002 0.00004 0.00000 0.00000 41 4YY -0.00003 0.00010 0.00010 0.00001 0.00000 42 4ZZ 0.00002 -0.00003 -0.00003 0.00000 0.00000 43 4XY 0.00005 0.00016 0.00032 0.00000 0.00000 44 4XZ 0.00001 0.00000 0.00001 0.00002 0.00000 45 4YZ 0.00000 0.00001 0.00002 -0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 47 2S 0.00005 -0.00002 -0.00129 0.00002 0.00000 48 2PX 0.00003 0.00003 -0.00004 0.00001 0.00000 49 2PY -0.00024 -0.00001 -0.00456 0.00002 0.00000 50 2PZ 0.00002 0.00000 -0.00005 0.00002 0.00000 51 3S 0.00090 -0.00021 -0.00934 0.00155 -0.00003 52 3PX 0.00030 0.00085 -0.00056 0.00003 0.00000 53 3PY -0.00005 -0.00009 -0.01042 0.00061 -0.00020 54 3PZ -0.00001 0.00000 -0.00020 -0.00059 0.00000 55 4XX 0.00000 0.00000 -0.00011 0.00000 0.00000 56 4YY -0.00001 0.00000 0.00028 0.00001 0.00000 57 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00001 -0.00002 0.00000 61 5 S 1S -0.00005 0.00001 0.00005 0.00000 0.00000 62 2S 0.00195 -0.00019 -0.00164 -0.00002 -0.00003 63 2PX -0.00070 -0.00080 -0.00225 -0.00018 0.00003 64 2PY -0.00022 -0.00169 -0.00122 -0.00024 -0.00002 65 2PZ 0.00003 -0.00018 -0.00017 0.00040 -0.00001 66 3S -0.03537 -0.00027 0.01295 0.00077 0.00093 67 3PX 0.01535 0.00969 0.04399 0.00346 -0.00128 68 3PY -0.00010 0.03252 0.01571 0.00472 0.00071 69 3PZ -0.00158 0.00351 0.00299 -0.01704 0.00027 70 4S -0.04002 -0.01508 -0.00538 -0.00556 0.00139 71 4PX 0.00584 -0.00175 0.01267 -0.00164 -0.00098 72 4PY -0.00417 0.01021 0.00046 0.00195 0.00033 73 4PZ -0.00390 0.00133 -0.00020 -0.02733 0.00028 74 5XX -0.00097 -0.00065 0.00806 0.00029 -0.00005 75 5YY 0.00402 0.00602 -0.00337 0.00170 -0.00003 76 5ZZ -0.00044 -0.00172 -0.00007 -0.00020 0.00001 77 5XY 0.00210 0.00161 0.00334 0.00076 0.00004 78 5XZ 0.00047 0.00002 0.00105 0.00217 0.00000 79 5YZ 0.00065 0.00027 0.00033 0.00240 -0.00001 80 6 H 1S -0.00278 -0.00309 -0.00025 0.00023 0.00021 81 2S -0.01034 -0.01214 -0.00098 0.00105 0.00062 82 7 H 1S -0.00005 -0.00014 -0.00008 -0.00003 0.00000 83 2S 0.00091 -0.00029 0.00005 0.00145 -0.00002 84 8 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 85 2S 0.00038 0.00112 0.00208 -0.00028 -0.00001 86 9 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 87 2S -0.00019 0.00000 0.00103 0.00012 0.00001 88 10 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 89 2S 0.00031 -0.00001 0.00100 0.00010 0.00000 90 11 H 1S -0.00026 0.00025 0.00016 -0.00690 -0.00001 91 2S 0.00834 0.00196 0.00056 -0.03455 -0.00025 11 12 13 14 15 11 4YY 0.00256 12 4ZZ -0.00017 0.00163 13 4XY 0.00000 0.00000 0.00151 14 4XZ 0.00000 0.00000 0.00000 0.00080 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 16 2 C 1S 0.00000 -0.00001 -0.00007 -0.00009 -0.00002 17 2S 0.00009 0.00016 0.00078 0.00106 0.00019 18 2PX 0.00068 0.00077 0.00145 0.00154 0.00068 19 2PY 0.00000 0.00022 0.00036 0.00031 0.00001 20 2PZ 0.00024 -0.00004 0.00043 0.00006 -0.00002 21 3S 0.00034 0.00127 0.00033 0.00039 0.00010 22 3PX 0.00035 0.00187 0.00010 0.00010 0.00014 23 3PY -0.00024 0.00021 0.00035 0.00006 0.00013 24 3PZ 0.00008 -0.00036 0.00007 0.00017 0.00004 25 4XX 0.00010 0.00007 -0.00003 0.00003 0.00015 26 4YY -0.00003 0.00000 0.00001 -0.00004 0.00000 27 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 28 4XY 0.00002 0.00004 -0.00005 0.00006 -0.00001 29 4XZ 0.00006 0.00000 0.00011 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 -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 34 2PY -0.00002 0.00000 0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00062 0.00005 0.00003 0.00000 -0.00001 37 3PX 0.00010 -0.00021 0.00007 0.00000 -0.00002 38 3PY -0.00016 -0.00009 0.00008 -0.00001 0.00000 39 3PZ 0.00004 0.00000 0.00000 0.00002 -0.00004 40 4XX 0.00000 0.00000 0.00000 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 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00012 0.00005 -0.00001 0.00000 0.00001 52 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00002 -0.00001 -0.00001 0.00000 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00004 0.00000 -0.00007 -0.00001 -0.00001 63 2PX -0.00006 0.00000 -0.00005 -0.00001 -0.00002 64 2PY -0.00002 0.00000 -0.00007 -0.00001 -0.00002 65 2PZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 66 3S 0.00121 0.00007 0.00104 0.00013 0.00015 67 3PX 0.00320 -0.00035 0.00099 0.00019 0.00057 68 3PY 0.00096 0.00012 0.00100 0.00037 0.00032 69 3PZ 0.00040 -0.00001 0.00027 0.00067 0.00039 70 4S -0.00042 0.00010 -0.00006 0.00000 -0.00005 71 4PX 0.00117 -0.00039 0.00000 0.00000 0.00004 72 4PY -0.00026 0.00039 0.00001 0.00005 0.00000 73 4PZ 0.00019 0.00001 0.00004 0.00049 0.00025 74 5XX 0.00044 -0.00002 -0.00004 -0.00001 0.00009 75 5YY -0.00011 0.00003 0.00021 0.00004 0.00001 76 5ZZ -0.00002 -0.00001 -0.00005 0.00000 0.00001 77 5XY 0.00028 -0.00001 0.00023 0.00004 0.00012 78 5XZ 0.00010 0.00001 0.00002 -0.00001 0.00005 79 5YZ 0.00003 0.00001 0.00004 -0.00003 0.00003 80 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00017 0.00000 0.00008 -0.00004 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00002 -0.00002 -0.00001 0.00002 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00003 -0.00001 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 11 H 1S 0.00000 0.00003 0.00000 0.00007 -0.00001 91 2S -0.00006 -0.00024 0.00000 0.00010 -0.00008 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.01309 0.32346 18 2PX 0.00000 0.00000 0.33682 19 2PY 0.00000 0.00000 0.00000 0.40688 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41782 21 3S -0.03184 0.22615 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07566 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08869 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09189 25 4XX -0.00124 -0.00329 0.00000 0.00000 0.00000 26 4YY -0.00124 -0.00364 0.00000 0.00000 0.00000 27 4ZZ -0.00139 -0.00063 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 -0.00015 -0.00001 -0.00111 -0.00011 32 2S -0.00016 0.00421 0.00025 0.02203 0.00246 33 2PX -0.00003 0.00053 0.00118 0.00126 0.00017 34 2PY -0.00112 0.02355 0.00180 0.06442 0.00860 35 2PZ -0.00011 0.00232 0.00028 0.00885 -0.00089 36 3S 0.00038 0.00055 0.00031 0.03226 0.00311 37 3PX -0.00005 0.00064 0.00154 0.00081 -0.00019 38 3PY -0.00122 0.01811 0.00150 0.02434 0.00617 39 3PZ -0.00013 0.00190 0.00019 0.00649 -0.00166 40 4XX 0.00000 -0.00029 0.00000 -0.00067 -0.00003 41 4YY -0.00010 0.00234 0.00018 0.00119 0.00091 42 4ZZ 0.00000 -0.00021 -0.00004 -0.00048 0.00002 43 4XY 0.00000 0.00003 0.00059 0.00028 0.00000 44 4XZ 0.00000 0.00001 0.00006 0.00002 0.00001 45 4YZ -0.00003 0.00050 0.00000 0.00102 0.00033 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00006 -0.00015 0.00000 48 2PX 0.00000 -0.00002 0.00004 -0.00034 0.00001 49 2PY 0.00000 -0.00023 -0.00012 -0.00037 -0.00001 50 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 51 3S 0.00006 -0.00125 -0.00147 -0.00256 0.00023 52 3PX 0.00000 0.00006 0.00007 -0.00365 0.00011 53 3PY 0.00013 -0.00283 -0.00085 -0.00290 -0.00008 54 3PZ 0.00000 -0.00003 0.00001 0.00001 -0.00006 55 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00001 0.00008 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00010 -0.00025 -0.00024 0.00004 67 3PX 0.00002 -0.00120 -0.00243 -0.00057 -0.00009 68 3PY 0.00000 0.00005 -0.00074 -0.00001 0.00002 69 3PZ 0.00000 -0.00008 -0.00009 0.00003 -0.00012 70 4S -0.00003 0.00098 0.00075 -0.00044 -0.00005 71 4PX 0.00032 -0.00429 -0.00549 -0.00173 -0.00037 72 4PY -0.00002 0.00021 -0.00197 -0.00033 0.00005 73 4PZ 0.00003 -0.00051 -0.00046 0.00009 -0.00065 74 5XX 0.00000 0.00002 0.00025 -0.00001 0.00001 75 5YY 0.00000 -0.00001 -0.00006 0.00000 0.00000 76 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00002 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 6 H 1S -0.00182 0.03090 0.04809 0.03867 0.01344 81 2S -0.00105 0.01511 0.02675 0.02348 0.00881 82 7 H 1S 0.00000 -0.00013 -0.00005 -0.00022 -0.00028 83 2S 0.00012 -0.00213 -0.00048 -0.00272 -0.00501 84 8 H 1S 0.00000 -0.00015 -0.00001 -0.00031 0.00000 85 2S 0.00017 -0.00279 -0.00041 -0.00519 0.00002 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00016 0.00013 0.00001 0.00002 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00009 -0.00001 0.00036 0.00001 90 11 H 1S -0.00174 0.02923 0.00032 0.00040 0.09776 91 2S -0.00058 0.00992 0.00025 0.00025 0.06137 21 22 23 24 25 21 3S 0.27282 22 3PX 0.00000 0.06216 23 3PY 0.00000 0.00000 0.07272 24 3PZ 0.00000 0.00000 0.00000 0.06824 25 4XX -0.00293 0.00000 0.00000 0.00000 0.00242 26 4YY -0.00237 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00025 0.00000 0.00000 0.00000 -0.00042 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 0.00020 0.00005 -0.00090 -0.00015 0.00000 32 2S 0.00306 -0.00053 0.01273 0.00208 -0.00027 33 2PX 0.00105 0.00335 0.00008 0.00011 0.00002 34 2PY 0.02625 0.00051 0.02066 0.00408 -0.00076 35 2PZ 0.00229 0.00026 0.00489 -0.00151 -0.00004 36 3S -0.01150 -0.00097 0.01099 0.00276 -0.00136 37 3PX 0.00099 0.00054 0.00019 0.00003 -0.00015 38 3PY 0.01883 0.00057 0.00602 0.00363 -0.00129 39 3PZ 0.00136 0.00018 0.00300 -0.00225 -0.00020 40 4XX -0.00113 0.00000 -0.00115 -0.00010 0.00001 41 4YY 0.00303 0.00015 0.00102 0.00049 0.00000 42 4ZZ -0.00064 -0.00007 -0.00075 -0.00022 0.00000 43 4XY -0.00001 0.00027 0.00005 -0.00001 0.00000 44 4XZ 0.00001 0.00007 0.00000 0.00001 0.00000 45 4YZ 0.00029 0.00000 0.00015 0.00028 -0.00003 46 4 C 1S 0.00004 0.00002 0.00014 0.00000 0.00000 47 2S -0.00083 -0.00041 -0.00215 -0.00001 0.00000 48 2PX 0.00019 0.00009 -0.00199 0.00008 0.00000 49 2PY -0.00274 0.00074 -0.00366 -0.00026 -0.00001 50 2PZ -0.00007 0.00009 -0.00016 -0.00023 0.00000 51 3S -0.00444 -0.00175 -0.00857 0.00012 0.00017 52 3PX 0.00175 -0.00011 -0.00343 0.00026 0.00002 53 3PY -0.00818 0.00099 -0.00584 -0.00053 0.00007 54 3PZ -0.00015 0.00010 0.00009 -0.00078 0.00000 55 4XX -0.00012 0.00003 -0.00033 -0.00001 0.00000 56 4YY 0.00009 -0.00001 0.00042 0.00000 0.00000 57 4ZZ 0.00004 -0.00003 0.00005 0.00000 0.00000 58 4XY 0.00010 0.00001 0.00018 0.00001 0.00000 59 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00001 -0.00001 0.00005 -0.00001 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00014 0.00000 0.00006 -0.00003 0.00000 63 2PX 0.00014 0.00019 -0.00003 0.00002 0.00000 64 2PY -0.00001 0.00006 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00001 -0.00002 0.00004 0.00000 66 3S 0.00271 0.00163 -0.00082 0.00043 0.00004 67 3PX -0.00801 -0.00646 0.00057 -0.00095 0.00044 68 3PY 0.00110 -0.00198 -0.00084 0.00007 0.00006 69 3PZ -0.00013 -0.00017 0.00068 -0.00223 0.00000 70 4S 0.00839 0.00225 -0.00049 0.00059 -0.00046 71 4PX -0.01024 -0.00693 0.00012 -0.00071 0.00040 72 4PY 0.00150 -0.00160 -0.00087 0.00010 -0.00004 73 4PZ -0.00054 -0.00071 0.00088 -0.00468 0.00000 74 5XX 0.00004 0.00080 0.00019 -0.00003 0.00002 75 5YY -0.00028 -0.00050 -0.00003 -0.00003 0.00000 76 5ZZ 0.00007 -0.00008 -0.00001 0.00001 0.00000 77 5XY 0.00004 -0.00008 -0.00010 -0.00001 0.00001 78 5XZ 0.00004 0.00012 0.00000 0.00001 0.00000 79 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 80 6 H 1S 0.03732 0.02899 0.02115 0.00666 0.00119 81 2S 0.02000 0.02351 0.01922 0.00671 0.00243 82 7 H 1S -0.00174 -0.00055 -0.00222 -0.00152 0.00000 83 2S -0.00585 -0.00082 -0.00513 -0.00672 -0.00014 84 8 H 1S -0.00271 0.00048 -0.00158 0.00002 0.00001 85 2S -0.00984 0.00169 -0.00446 0.00005 0.00035 86 9 H 1S 0.00004 0.00002 -0.00011 -0.00005 0.00000 87 2S 0.00068 0.00040 -0.00093 -0.00001 0.00000 88 10 H 1S 0.00007 -0.00007 0.00028 0.00002 0.00000 89 2S 0.00093 -0.00038 0.00319 0.00019 0.00000 90 11 H 1S 0.03927 0.00002 -0.00001 0.05384 -0.00129 91 2S 0.01288 -0.00005 -0.00002 0.04680 -0.00382 26 27 28 29 30 26 4YY 0.00159 27 4ZZ -0.00029 0.00274 28 4XY 0.00000 0.00000 0.00221 29 4XZ 0.00000 0.00000 0.00000 0.00164 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 31 3 C 1S -0.00011 0.00000 -0.00001 0.00000 -0.00003 32 2S 0.00237 -0.00033 0.00014 0.00002 0.00047 33 2PX 0.00023 -0.00003 0.00084 0.00002 0.00002 34 2PY 0.00157 -0.00074 0.00020 0.00011 0.00108 35 2PZ 0.00089 0.00002 0.00002 0.00001 0.00038 36 3S 0.00421 -0.00137 0.00020 0.00002 0.00028 37 3PX 0.00003 0.00017 0.00060 0.00009 0.00000 38 3PY 0.00148 -0.00166 0.00004 0.00003 0.00018 39 3PZ 0.00083 -0.00035 0.00003 0.00001 0.00036 40 4XX 0.00001 0.00000 0.00000 0.00000 -0.00002 41 4YY 0.00001 -0.00007 -0.00002 0.00000 -0.00004 42 4ZZ -0.00007 0.00002 0.00001 0.00000 -0.00001 43 4XY -0.00002 0.00000 -0.00010 0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00002 -0.00001 0.00000 0.00000 -0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00008 -0.00001 0.00005 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00035 -0.00025 0.00012 -0.00002 -0.00001 52 3PX -0.00002 0.00000 0.00006 0.00000 -0.00001 53 3PY 0.00041 -0.00021 0.00018 -0.00001 -0.00001 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00001 0.00004 0.00000 0.00000 67 3PX -0.00005 -0.00004 0.00024 -0.00002 0.00000 68 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4S -0.00004 0.00026 -0.00001 0.00001 0.00000 71 4PX -0.00030 0.00016 0.00019 -0.00002 0.00000 72 4PY 0.00007 -0.00009 -0.00005 -0.00002 0.00000 73 4PZ -0.00001 0.00002 0.00001 -0.00001 0.00003 74 5XX 0.00000 0.00000 0.00001 0.00000 0.00000 75 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00031 -0.00103 0.00372 0.00126 0.00071 81 2S 0.00067 -0.00269 0.00075 0.00025 0.00013 82 7 H 1S -0.00001 0.00005 0.00001 0.00001 0.00008 83 2S -0.00046 0.00093 0.00003 0.00000 0.00023 84 8 H 1S 0.00002 0.00000 0.00004 0.00000 0.00000 85 2S -0.00019 -0.00002 0.00007 0.00001 0.00002 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00005 0.00002 -0.00001 0.00000 -0.00001 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 90 11 H 1S -0.00110 0.00859 0.00000 0.00001 0.00007 91 2S -0.00299 0.00876 0.00000 -0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05144 32 2S -0.01203 0.30844 33 2PX 0.00000 0.00000 0.38110 34 2PY 0.00000 0.00000 0.00000 0.38850 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41328 36 3S -0.03495 0.23730 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09364 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09911 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11062 40 4XX -0.00134 -0.00198 0.00000 0.00000 0.00000 41 4YY -0.00121 -0.00420 0.00000 0.00000 0.00000 42 4ZZ -0.00145 0.00026 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 C 1S 0.00000 -0.00014 -0.00093 -0.00021 -0.00002 47 2S -0.00014 0.00375 0.01945 0.00461 0.00048 48 2PX -0.00082 0.01753 0.04153 0.01894 0.00137 49 2PY -0.00026 0.00531 0.01663 0.00017 0.00039 50 2PZ -0.00002 0.00038 0.00124 0.00042 -0.00025 51 3S 0.00020 0.00241 0.02436 0.00360 0.00092 52 3PX -0.00081 0.01265 0.01536 0.01547 0.00076 53 3PY -0.00040 0.00505 0.01033 -0.00265 0.00014 54 3PZ -0.00003 0.00045 0.00069 0.00032 -0.00167 55 4XX -0.00007 0.00145 -0.00043 0.00126 0.00012 56 4YY 0.00000 -0.00008 0.00010 -0.00011 0.00002 57 4ZZ 0.00000 -0.00025 -0.00049 -0.00014 0.00002 58 4XY -0.00005 0.00093 0.00162 -0.00007 0.00006 59 4XZ 0.00000 0.00007 0.00011 0.00005 0.00080 60 4YZ 0.00000 0.00002 0.00006 0.00000 0.00026 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00005 -0.00022 -0.00009 0.00000 67 3PX 0.00001 -0.00052 -0.00117 -0.00020 -0.00003 68 3PY 0.00000 -0.00005 -0.00041 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00001 0.00001 -0.00002 70 4S 0.00000 0.00010 -0.00010 -0.00044 -0.00001 71 4PX 0.00024 -0.00351 -0.00495 -0.00096 -0.00014 72 4PY 0.00003 -0.00047 -0.00181 0.00023 -0.00001 73 4PZ -0.00001 0.00004 0.00007 0.00003 -0.00018 74 5XX 0.00000 0.00000 0.00011 -0.00002 0.00000 75 5YY 0.00000 0.00000 -0.00002 0.00000 0.00000 76 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00004 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 -0.00012 -0.00002 -0.00039 0.00000 81 2S 0.00014 -0.00214 -0.00031 -0.00566 0.00001 82 7 H 1S -0.00175 0.02837 0.00537 0.00000 0.09306 83 2S -0.00062 0.01054 0.00318 0.00001 0.05631 84 8 H 1S -0.00172 0.02802 0.05031 0.02076 0.02665 85 2S -0.00045 0.00836 0.03109 0.01450 0.01647 86 9 H 1S 0.00000 -0.00011 -0.00014 -0.00013 -0.00017 87 2S 0.00009 -0.00159 -0.00183 -0.00147 -0.00267 88 10 H 1S 0.00000 -0.00011 -0.00019 -0.00016 -0.00005 89 2S 0.00011 -0.00177 -0.00244 -0.00217 -0.00066 90 11 H 1S 0.00000 -0.00015 0.00000 -0.00029 -0.00030 91 2S 0.00016 -0.00289 -0.00016 -0.00417 -0.00466 36 37 38 39 40 36 3S 0.33254 37 3PX 0.00000 0.08305 38 3PY 0.00000 0.00000 0.08314 39 3PZ 0.00000 0.00000 0.00000 0.09886 40 4XX -0.00181 0.00000 0.00000 0.00000 0.00111 41 4YY -0.00301 0.00000 0.00000 0.00000 -0.00005 42 4ZZ 0.00141 0.00000 0.00000 0.00000 -0.00014 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 C 1S 0.00009 -0.00123 -0.00015 -0.00006 -0.00007 47 2S 0.00304 0.01642 0.00278 0.00063 0.00146 48 2PX 0.01689 0.01529 0.01181 0.00075 0.00029 49 2PY 0.00675 0.00651 -0.00144 0.00023 0.00144 50 2PZ 0.00031 0.00070 0.00037 -0.00156 0.00015 51 3S -0.00111 0.01066 -0.00134 0.00125 0.00286 52 3PX 0.00148 0.00309 0.01328 0.00000 0.00020 53 3PY 0.00592 0.00405 -0.00266 0.00005 0.00126 54 3PZ 0.00089 0.00053 0.00023 -0.00509 0.00012 55 4XX 0.00246 -0.00034 0.00087 0.00013 0.00006 56 4YY -0.00051 -0.00014 -0.00033 -0.00001 0.00001 57 4ZZ -0.00089 -0.00070 -0.00027 -0.00007 -0.00004 58 4XY 0.00052 0.00025 0.00008 0.00002 -0.00008 59 4XZ 0.00001 0.00001 0.00002 0.00063 -0.00001 60 4YZ 0.00003 0.00002 0.00001 0.00014 -0.00001 61 5 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 62 2S 0.00012 0.00019 0.00008 0.00000 0.00000 63 2PX 0.00019 0.00030 0.00001 0.00002 0.00000 64 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00000 0.00000 0.00003 0.00000 66 3S -0.00179 -0.00226 -0.00123 -0.00002 0.00001 67 3PX -0.00848 -0.00969 -0.00014 -0.00079 0.00026 68 3PY 0.00039 -0.00190 -0.00034 0.00008 0.00005 69 3PZ 0.00064 0.00028 0.00022 -0.00171 0.00000 70 4S -0.00014 0.00442 -0.00219 0.00010 -0.00023 71 4PX -0.01584 -0.00863 -0.00137 -0.00089 0.00053 72 4PY -0.00069 -0.00217 0.00049 0.00000 0.00006 73 4PZ 0.00176 0.00027 0.00033 -0.00455 0.00000 74 5XX -0.00049 0.00054 -0.00017 -0.00005 0.00001 75 5YY 0.00013 -0.00078 0.00008 0.00001 0.00000 76 5ZZ 0.00001 0.00032 -0.00005 0.00000 0.00000 77 5XY 0.00009 0.00009 -0.00001 0.00001 0.00000 78 5XZ -0.00003 0.00006 -0.00001 0.00003 0.00000 79 5YZ 0.00001 -0.00001 0.00000 -0.00002 0.00000 80 6 H 1S -0.00325 0.00026 -0.00273 -0.00005 0.00000 81 2S -0.01195 0.00076 -0.00910 -0.00012 0.00022 82 7 H 1S 0.03868 0.00355 0.00001 0.06053 -0.00093 83 2S 0.01630 0.00218 0.00003 0.05756 -0.00202 84 8 H 1S 0.03307 0.03100 0.01311 0.01660 0.00147 85 2S -0.00426 0.02734 0.01475 0.01427 0.00212 86 9 H 1S -0.00127 -0.00081 -0.00150 -0.00125 -0.00001 87 2S -0.00175 -0.00151 -0.00374 -0.00458 -0.00037 88 10 H 1S -0.00211 -0.00119 -0.00078 -0.00041 0.00000 89 2S -0.00868 -0.00345 -0.00171 -0.00078 -0.00009 90 11 H 1S -0.00298 0.00036 -0.00381 -0.00245 0.00000 91 2S -0.01092 0.00095 -0.01091 -0.00949 -0.00009 41 42 43 44 45 41 4YY 0.00125 42 4ZZ -0.00018 0.00165 43 4XY 0.00000 0.00000 0.00099 44 4XZ 0.00000 0.00000 0.00000 0.00091 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 46 4 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 47 2S -0.00007 -0.00026 0.00105 0.00008 0.00002 48 2PX -0.00009 -0.00048 0.00140 0.00013 0.00009 49 2PY -0.00016 -0.00017 -0.00003 0.00006 0.00000 50 2PZ 0.00002 0.00002 0.00005 0.00075 0.00023 51 3S -0.00024 -0.00137 0.00062 0.00005 0.00001 52 3PX 0.00018 -0.00112 0.00023 0.00002 0.00003 53 3PY -0.00061 -0.00035 0.00003 0.00002 0.00000 54 3PZ 0.00003 -0.00008 0.00001 0.00054 0.00014 55 4XX -0.00008 0.00000 -0.00008 -0.00002 0.00001 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00002 0.00001 0.00000 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00001 0.00000 59 4XZ -0.00001 -0.00001 0.00001 -0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00001 0.00000 0.00000 67 3PX -0.00005 0.00000 0.00004 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4S 0.00007 0.00005 -0.00001 0.00000 0.00000 71 4PX -0.00034 0.00009 0.00005 -0.00001 0.00000 72 4PY -0.00004 0.00004 -0.00006 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 74 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00006 0.00000 0.00002 0.00000 0.00000 81 2S 0.00024 -0.00020 0.00010 0.00000 -0.00001 82 7 H 1S -0.00100 0.00681 0.00000 0.00096 0.00000 83 2S -0.00234 0.00585 0.00000 0.00022 0.00000 84 8 H 1S -0.00055 -0.00037 0.00183 0.00236 0.00090 85 2S -0.00065 -0.00086 0.00037 0.00050 0.00019 86 9 H 1S 0.00001 0.00001 0.00002 0.00004 0.00002 87 2S 0.00008 0.00037 0.00002 0.00019 0.00006 88 10 H 1S 0.00003 -0.00001 0.00003 0.00002 0.00001 89 2S 0.00038 -0.00013 0.00003 0.00009 0.00006 90 11 H 1S -0.00001 0.00004 0.00000 0.00000 0.00006 91 2S -0.00040 0.00069 0.00000 0.00002 0.00019 46 47 48 49 50 46 4 C 1S 2.05204 47 2S -0.01236 0.30835 48 2PX 0.00000 0.00000 0.35973 49 2PY 0.00000 0.00000 0.00000 0.38505 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.42458 51 3S -0.03629 0.25391 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10900 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11437 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11253 55 4XX -0.00119 -0.00489 0.00000 0.00000 0.00000 56 4YY -0.00144 -0.00041 0.00000 0.00000 0.00000 57 4ZZ -0.00149 0.00127 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00013 -0.00022 0.00000 63 2PX 0.00000 -0.00008 -0.00025 -0.00043 0.00000 64 2PY 0.00000 -0.00009 -0.00048 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00003 -0.00174 0.00346 0.00704 -0.00001 67 3PX -0.00051 0.00873 0.01149 0.02625 -0.00001 68 3PY -0.00052 0.00930 0.02904 0.01882 0.00001 69 3PZ 0.00000 0.00001 0.00002 0.00003 -0.00132 70 4S 0.00117 -0.01153 -0.00539 -0.00536 -0.00001 71 4PX -0.00016 0.00306 0.00058 0.00863 -0.00002 72 4PY 0.00028 -0.00206 0.00897 0.00124 0.00002 73 4PZ 0.00000 0.00002 0.00001 0.00004 -0.00577 74 5XX -0.00001 0.00035 -0.00032 0.00166 0.00000 75 5YY -0.00002 0.00086 0.00259 -0.00001 0.00000 76 5ZZ 0.00000 -0.00014 -0.00028 -0.00030 0.00000 77 5XY -0.00005 0.00203 0.00180 0.00377 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00044 79 5YZ 0.00000 0.00000 0.00001 0.00001 0.00069 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00009 0.00012 0.00023 0.00000 82 7 H 1S 0.00000 -0.00013 -0.00025 -0.00004 -0.00021 83 2S 0.00013 -0.00214 -0.00316 -0.00087 -0.00290 84 8 H 1S 0.00000 -0.00014 -0.00030 -0.00001 -0.00002 85 2S 0.00014 -0.00244 -0.00468 -0.00012 -0.00030 86 9 H 1S -0.00179 0.02933 0.00020 0.02144 0.07706 87 2S -0.00072 0.01183 0.00002 0.01263 0.04642 88 10 H 1S -0.00181 0.02993 0.00392 0.03906 0.05556 89 2S -0.00082 0.01339 0.00197 0.02268 0.03324 90 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2S 0.00001 -0.00019 -0.00004 -0.00048 0.00009 51 52 53 54 55 51 3S 0.37724 52 3PX 0.00000 0.11243 53 3PY 0.00000 0.00000 0.10746 54 3PZ 0.00000 0.00000 0.00000 0.09603 55 4XX -0.00325 0.00000 0.00000 0.00000 0.00119 56 4YY 0.00148 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00028 0.00000 0.00000 0.00000 -0.00019 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 S 1S -0.00001 -0.00002 0.00002 0.00000 0.00000 62 2S 0.00060 0.00059 -0.00064 0.00000 -0.00001 63 2PX -0.00127 -0.00035 -0.00176 0.00000 0.00000 64 2PY -0.00099 -0.00168 -0.00077 0.00000 -0.00001 65 2PZ 0.00000 -0.00001 0.00000 -0.00036 0.00000 66 3S -0.01218 -0.00499 0.00493 -0.00002 0.00075 67 3PX 0.03370 0.00433 0.03655 0.00003 -0.00022 68 3PY 0.02412 0.03958 0.01184 -0.00002 0.00099 69 3PZ 0.00011 0.00013 0.00001 0.00918 0.00001 70 4S -0.04937 -0.01526 -0.01649 -0.00001 0.00085 71 4PX 0.01559 -0.00280 0.01383 0.00002 -0.00016 72 4PY -0.00179 0.01123 -0.00039 0.00000 0.00045 73 4PZ 0.00016 0.00011 0.00002 0.00631 0.00001 74 5XX 0.00151 -0.00096 0.00288 0.00000 -0.00001 75 5YY 0.00409 0.00474 0.00045 0.00000 -0.00004 76 5ZZ -0.00199 -0.00131 -0.00158 0.00000 0.00000 77 5XY 0.00260 0.00070 0.00132 0.00000 0.00011 78 5XZ -0.00001 0.00000 0.00000 0.00057 0.00000 79 5YZ 0.00001 0.00001 0.00000 0.00091 0.00000 80 6 H 1S 0.00012 0.00015 0.00011 0.00000 0.00000 81 2S 0.00190 0.00132 0.00184 0.00000 0.00000 82 7 H 1S -0.00262 -0.00273 -0.00025 -0.00175 0.00001 83 2S -0.01037 -0.00686 -0.00157 -0.00613 -0.00005 84 8 H 1S -0.00212 -0.00265 -0.00008 -0.00026 0.00009 85 2S -0.00761 -0.00634 -0.00018 -0.00071 0.00051 86 9 H 1S 0.03519 0.00013 0.01459 0.04956 -0.00092 87 2S 0.00432 -0.00002 0.01440 0.04439 -0.00181 88 10 H 1S 0.03373 0.00246 0.02703 0.03475 -0.00088 89 2S 0.00298 0.00126 0.02530 0.03019 -0.00169 90 11 H 1S -0.00065 -0.00004 -0.00034 0.00003 0.00000 91 2S -0.00550 -0.00001 -0.00211 0.00079 0.00000 56 57 58 59 60 56 4YY 0.00058 57 4ZZ -0.00002 0.00118 58 4XY 0.00000 0.00000 0.00109 59 4XZ 0.00000 0.00000 0.00000 0.00060 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00189 61 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 -0.00003 0.00000 0.00000 63 2PX -0.00002 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00023 -0.00030 0.00109 0.00000 0.00000 67 3PX 0.00144 -0.00038 0.00099 0.00000 0.00001 68 3PY 0.00016 -0.00037 0.00148 0.00000 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00067 0.00114 70 4S -0.00053 -0.00008 0.00006 0.00000 0.00000 71 4PX 0.00072 -0.00034 0.00003 0.00000 0.00000 72 4PY 0.00008 -0.00022 0.00008 0.00000 0.00000 73 4PZ -0.00001 0.00000 0.00000 0.00047 0.00092 74 5XX 0.00009 -0.00002 0.00001 0.00000 0.00000 75 5YY 0.00002 0.00001 0.00009 0.00000 0.00000 76 5ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 77 5XY 0.00000 -0.00004 0.00020 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 79 5YZ 0.00000 0.00000 0.00000 0.00003 -0.00003 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 82 7 H 1S 0.00000 0.00002 0.00000 0.00006 0.00002 83 2S -0.00011 0.00036 -0.00005 0.00025 0.00010 84 8 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 85 2S -0.00003 -0.00010 -0.00004 0.00005 0.00001 86 9 H 1S -0.00063 0.00405 0.00001 0.00004 0.00321 87 2S -0.00122 0.00352 0.00000 0.00001 0.00078 88 10 H 1S 0.00056 0.00134 0.00027 0.00035 0.00404 89 2S 0.00090 0.00111 0.00006 0.00004 0.00094 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00004 0.00004 -0.00002 -0.00002 0.00001 61 62 63 64 65 61 5 S 1S 2.15398 62 2S -0.15798 2.35860 63 2PX 0.00000 0.00000 2.05811 64 2PY 0.00000 0.00000 0.00000 2.03428 65 2PZ 0.00000 0.00000 0.00000 0.00000 2.11223 66 3S 0.00034 -0.13288 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.05626 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.03660 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10327 70 4S 0.00211 -0.06613 0.00000 0.00000 0.00000 71 4PX 0.00000 0.00000 -0.00631 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00000 -0.00355 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01642 74 5XX 0.00006 -0.00477 0.00000 0.00000 0.00000 75 5YY 0.00006 -0.00487 0.00000 0.00000 0.00000 76 5ZZ 0.00006 -0.00399 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00019 0.00009 0.00010 0.00015 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00013 0.00002 0.00016 0.00013 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00002 0.00001 -0.00002 66 67 68 69 70 66 3S 1.22466 67 3PX 0.00000 0.62986 68 3PY 0.00000 0.00000 0.46220 69 3PZ 0.00000 0.00000 0.00000 1.03854 70 4S 0.41028 0.00000 0.00000 0.00000 0.29989 71 4PX 0.00000 0.12715 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.05699 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.37218 0.00000 74 5XX -0.00716 0.00000 0.00000 0.00000 -0.00873 75 5YY -0.00663 0.00000 0.00000 0.00000 -0.00875 76 5ZZ -0.01833 0.00000 0.00000 0.00000 0.00321 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00004 81 2S 0.00017 0.00140 0.00032 -0.00003 -0.00126 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 83 2S -0.00009 -0.00016 0.00011 0.00002 0.00068 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 85 2S 0.00010 0.00070 0.00015 0.00001 -0.00006 86 9 H 1S -0.00027 -0.00033 -0.00039 -0.00044 -0.00108 87 2S -0.00244 -0.00414 -0.00387 -0.00641 -0.00041 88 10 H 1S -0.00023 -0.00014 -0.00050 -0.00037 -0.00029 89 2S -0.00197 -0.00113 -0.00637 -0.00613 0.00295 90 11 H 1S -0.00002 -0.00004 -0.00002 -0.00001 0.00070 91 2S -0.00042 -0.00107 -0.00039 0.00133 0.00495 71 72 73 74 75 71 4PX 0.07775 72 4PY 0.00000 0.02707 73 4PZ 0.00000 0.00000 0.33958 74 5XX 0.00000 0.00000 0.00000 0.00563 75 5YY 0.00000 0.00000 0.00000 -0.00034 0.00635 76 5ZZ 0.00000 0.00000 0.00000 -0.00016 -0.00057 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00062 0.00021 -0.00001 0.00000 0.00000 81 2S 0.00451 0.00104 -0.00016 0.00003 0.00001 82 7 H 1S 0.00021 0.00007 0.00003 0.00000 0.00000 83 2S 0.00098 0.00043 0.00018 -0.00007 0.00001 84 8 H 1S 0.00038 0.00016 0.00000 0.00000 0.00000 85 2S 0.00342 0.00103 0.00010 0.00002 0.00000 86 9 H 1S -0.00176 -0.00066 -0.00336 -0.00001 0.00002 87 2S -0.00619 0.00021 -0.01391 -0.00019 0.00006 88 10 H 1S -0.00014 -0.00198 -0.00305 -0.00001 0.00003 89 2S 0.00074 -0.00570 -0.01371 -0.00019 0.00009 90 11 H 1S 0.00068 -0.00029 -0.00015 0.00000 0.00000 91 2S 0.00293 -0.00118 0.00413 -0.00012 -0.00011 76 77 78 79 80 76 5ZZ 0.00347 77 5XY 0.00000 0.01146 78 5XZ 0.00000 0.00000 0.00304 79 5YZ 0.00000 0.00000 0.00000 0.00306 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.21735 81 2S -0.00001 0.00001 0.00000 0.00000 0.10652 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 83 2S 0.00002 0.00000 0.00000 -0.00001 -0.00108 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00015 86 9 H 1S 0.00000 -0.00002 0.00001 0.00004 0.00000 87 2S 0.00013 -0.00032 0.00006 0.00025 0.00000 88 10 H 1S 0.00000 -0.00002 0.00001 0.00002 0.00000 89 2S 0.00009 -0.00030 0.00005 0.00012 0.00000 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00053 91 2S 0.00016 -0.00002 -0.00012 -0.00007 -0.00846 81 82 83 84 85 81 2S 0.13886 82 7 H 1S -0.00088 0.21361 83 2S -0.00521 0.10492 0.13787 84 8 H 1S 0.00013 -0.00048 -0.00666 0.21288 85 2S 0.00169 -0.00705 -0.01755 0.10777 0.14816 86 9 H 1S 0.00000 0.00000 0.00034 -0.00002 -0.00108 87 2S -0.00018 0.00036 0.00354 -0.00114 -0.00487 88 10 H 1S 0.00000 -0.00003 -0.00124 0.00000 0.00021 89 2S -0.00008 -0.00127 -0.00503 0.00016 0.00168 90 11 H 1S -0.00789 0.00000 0.00043 -0.00001 -0.00024 91 2S -0.02530 0.00037 0.00474 -0.00051 0.00009 86 87 88 89 90 86 9 H 1S 0.21349 87 2S 0.10503 0.14070 88 10 H 1S -0.00055 -0.00809 0.21310 89 2S -0.00783 -0.02494 0.10377 0.13836 90 11 H 1S 0.00000 0.00010 0.00000 0.00000 0.21824 91 2S 0.00006 0.00094 0.00000 0.00008 0.11515 91 91 2S 0.17264 Gross orbital populations: 1 1 1 O 1S 1.99262 2 2S 0.91451 3 2PX 0.80041 4 2PY 0.95270 5 2PZ 1.10135 6 3S 1.01355 7 3PX 0.44290 8 3PY 0.61327 9 3PZ 0.67493 10 4XX 0.01254 11 4YY -0.00110 12 4ZZ -0.01308 13 4XY 0.00927 14 4XZ 0.00647 15 4YZ 0.00474 16 2 C 1S 1.99205 17 2S 0.69510 18 2PX 0.60571 19 2PY 0.71080 20 2PZ 0.72472 21 3S 0.54036 22 3PX 0.19263 23 3PY 0.24477 24 3PZ 0.28434 25 4XX 0.00502 26 4YY -0.00037 27 4ZZ 0.01058 28 4XY 0.01625 29 4XZ 0.01187 30 4YZ 0.00613 31 3 C 1S 1.99212 32 2S 0.68394 33 2PX 0.68511 34 2PY 0.69221 35 2PZ 0.72860 36 3S 0.59791 37 3PX 0.27562 38 3PY 0.25585 39 3PZ 0.33986 40 4XX 0.00117 41 4YY -0.00364 42 4ZZ 0.00762 43 4XY 0.00840 44 4XZ 0.00700 45 4YZ 0.00509 46 4 C 1S 1.99207 47 2S 0.68257 48 2PX 0.64041 49 2PY 0.67868 50 2PZ 0.74249 51 3S 0.67267 52 3PX 0.29869 53 3PY 0.33840 54 3PZ 0.37136 55 4XX -0.00558 56 4YY 0.00153 57 4ZZ 0.00698 58 4XY 0.00891 59 4XZ 0.00421 60 4YZ 0.01348 61 5 S 1S 1.99864 62 2S 1.98863 63 2PX 1.98807 64 2PY 1.98633 65 2PZ 1.99250 66 3S 1.44640 67 3PX 0.88714 68 3PY 0.69060 69 3PZ 1.29286 70 4S 0.46748 71 4PX 0.19702 72 4PY 0.09747 73 4PZ 0.62327 74 5XX 0.00020 75 5YY 0.00749 76 5ZZ -0.02396 77 5XY 0.03939 78 5XZ 0.00963 79 5YZ 0.01024 80 6 H 1S 0.53253 81 2S 0.30788 82 7 H 1S 0.52877 83 2S 0.30527 84 8 H 1S 0.52652 85 2S 0.31937 86 9 H 1S 0.52729 87 2S 0.29213 88 10 H 1S 0.52625 89 2S 0.29011 90 11 H 1S 0.53395 91 2S 0.32178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.310977 0.239148 -0.056068 -0.027771 0.122227 -0.033244 2 C 0.239148 4.863529 0.361523 -0.056178 -0.045398 0.373642 3 C -0.056068 0.361523 5.106905 0.341249 -0.069111 -0.034253 4 C -0.027771 -0.056178 0.341249 5.292059 0.240832 0.005851 5 S 0.122227 -0.045398 -0.069111 0.240832 15.507265 0.006821 6 H -0.033244 0.373642 -0.034253 0.005851 0.006821 0.569256 7 H 0.002111 -0.034741 0.380841 -0.041231 0.002436 -0.007188 8 H 0.003670 -0.024690 0.347134 -0.027343 0.006028 0.001975 9 H 0.001109 0.000343 -0.024017 0.365999 -0.044895 -0.000183 10 H 0.001553 0.004648 -0.026118 0.361861 -0.037674 -0.000087 11 H -0.038619 0.358133 -0.051233 -0.008471 0.010856 -0.042179 7 8 9 10 11 1 O 0.002111 0.003670 0.001109 0.001553 -0.038619 2 C -0.034741 -0.024690 0.000343 0.004648 0.358133 3 C 0.380841 0.347134 -0.024017 -0.026118 -0.051233 4 C -0.041231 -0.027343 0.365999 0.361861 -0.008471 5 S 0.002436 0.006028 -0.044895 -0.037674 0.010856 6 H -0.007188 0.001975 -0.000183 -0.000087 -0.042179 7 H 0.561328 -0.031729 0.004237 -0.007568 0.005541 8 H -0.031729 0.576579 -0.007120 0.002052 -0.000667 9 H 0.004237 -0.007120 0.564251 -0.041401 0.001101 10 H -0.007568 0.002052 -0.041401 0.559008 0.000085 11 H 0.005541 -0.000667 0.001101 0.000085 0.621187 Mulliken atomic charges: 1 1 O -0.525093 2 C -0.039959 3 C -0.276850 4 C -0.446857 5 S 0.300613 6 H 0.159588 7 H 0.165963 8 H 0.154111 9 H 0.180577 10 H 0.183642 11 H 0.144266 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.525093 2 C 0.263895 3 C 0.043224 4 C -0.082638 5 S 0.300613 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.553167 2 C 0.437076 3 C 0.046182 4 C 0.118132 5 S 0.148015 6 H -0.023589 7 H -0.030451 8 H -0.014476 9 H -0.032697 10 H -0.032461 11 H -0.062564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.553167 2 C 0.350924 3 C 0.001255 4 C 0.052974 5 S 0.148015 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.3440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1261 Y= 1.9674 Z= 0.5539 Tot= 2.9492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2525 YY= -36.8577 ZZ= -38.1405 XY= -1.6184 XZ= -0.0563 YZ= -0.5719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8311 YY= 0.2258 ZZ= -1.0569 XY= -1.6184 XZ= -0.0563 YZ= -0.5719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1235 YYY= 0.4843 ZZZ= -1.3305 XYY= 0.0339 XXY= -2.6152 XXZ= 0.2119 XZZ= 2.6822 YZZ= 0.2646 YYZ= 0.6626 XYZ= -0.0603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.2645 YYYY= -230.1944 ZZZZ= -69.5367 XXXY= -2.7425 XXXZ= -1.6690 YYYX= -4.6857 YYYZ= 0.4473 ZZZX= -0.0393 ZZZY= 0.8636 XXYY= -82.6202 XXZZ= -65.1514 YYZZ= -47.7083 XXYZ= 2.7103 YYXZ= 0.1824 ZZXY= -0.3408 N-N= 2.394672304121D+02 E-N=-1.875161317250D+03 KE= 5.881974558132D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.90591 120.97930 2 (A)--O -19.16991 29.03006 3 (A)--O -10.24194 15.88654 4 (A)--O -10.22325 15.88515 5 (A)--O -10.20515 15.88454 6 (A)--O -7.96300 18.50405 7 (A)--O -5.93053 17.50167 8 (A)--O -5.92455 17.51050 9 (A)--O -5.91570 17.53007 10 (A)--O -1.03365 2.46705 11 (A)--O -0.79699 1.57568 12 (A)--O -0.74483 1.89750 13 (A)--O -0.61138 2.00230 14 (A)--O -0.60465 1.52118 15 (A)--O -0.49863 1.10193 16 (A)--O -0.48617 1.28436 17 (A)--O -0.44231 1.24186 18 (A)--O -0.42171 1.75279 19 (A)--O -0.37765 1.44149 20 (A)--O -0.37673 1.28717 21 (A)--O -0.34093 1.89217 22 (A)--O -0.33006 1.82873 23 (A)--O -0.29994 1.95434 24 (A)--O -0.20803 2.13829 25 (A)--V -0.01695 2.14714 26 (A)--V 0.06167 1.92094 27 (A)--V 0.08924 1.13282 28 (A)--V 0.10682 0.86396 29 (A)--V 0.13812 1.50548 30 (A)--V 0.14501 1.19337 31 (A)--V 0.16730 1.42321 32 (A)--V 0.17490 1.11861 33 (A)--V 0.19911 1.01504 34 (A)--V 0.22934 1.51739 35 (A)--V 0.24492 1.87313 36 (A)--V 0.34868 2.09221 37 (A)--V 0.37087 2.19894 38 (A)--V 0.38799 2.22086 39 (A)--V 0.39986 2.08877 40 (A)--V 0.50217 1.79846 41 (A)--V 0.51000 1.87285 42 (A)--V 0.53698 2.39321 43 (A)--V 0.55322 1.90802 44 (A)--V 0.59131 2.02391 45 (A)--V 0.62137 2.59567 46 (A)--V 0.65244 2.28338 47 (A)--V 0.68205 2.49128 48 (A)--V 0.69914 2.29693 49 (A)--V 0.78356 2.27780 50 (A)--V 0.82817 2.41313 51 (A)--V 0.83632 2.61173 52 (A)--V 0.85944 2.56166 53 (A)--V 0.86740 2.64646 54 (A)--V 0.88520 2.67210 55 (A)--V 0.89113 2.61300 56 (A)--V 0.92226 2.52329 57 (A)--V 0.92671 2.56169 58 (A)--V 0.96544 2.70401 59 (A)--V 1.00400 2.95171 60 (A)--V 1.07826 2.55693 61 (A)--V 1.11009 3.12777 62 (A)--V 1.14881 2.41848 63 (A)--V 1.24445 2.88704 64 (A)--V 1.32207 2.48521 65 (A)--V 1.40891 2.57965 66 (A)--V 1.46091 2.69292 67 (A)--V 1.55845 2.61846 68 (A)--V 1.64910 2.80642 69 (A)--V 1.71634 2.94412 70 (A)--V 1.76293 3.10616 71 (A)--V 1.83081 3.20570 72 (A)--V 1.88728 3.14363 73 (A)--V 1.97277 3.45933 74 (A)--V 2.02030 3.43229 75 (A)--V 2.03507 3.40455 76 (A)--V 2.08410 3.67994 77 (A)--V 2.11774 3.71462 78 (A)--V 2.15767 3.62216 79 (A)--V 2.30837 3.67678 80 (A)--V 2.33901 3.85634 81 (A)--V 2.35499 4.03415 82 (A)--V 2.39482 3.85235 83 (A)--V 2.45902 4.05236 84 (A)--V 2.57452 4.05246 85 (A)--V 2.64131 4.31567 86 (A)--V 2.83604 4.57828 87 (A)--V 3.79304 10.48183 88 (A)--V 3.96682 12.54354 89 (A)--V 4.13941 10.30885 90 (A)--V 4.29414 10.41775 91 (A)--V 4.48258 10.43030 Total kinetic energy from orbitals= 5.881974558132D+02 Exact polarizability: 55.442 -0.774 49.884 0.027 -0.193 39.503 Approx polarizability: 77.898 -0.706 75.667 -0.137 2.802 58.481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002770 -0.000004081 -0.000006670 2 6 0.000003218 -0.000000407 -0.000004615 3 6 -0.000005335 0.000001076 0.000004104 4 6 -0.000004018 0.000001683 -0.000001549 5 16 0.000015177 -0.000000557 0.000000956 6 1 -0.000002859 -0.000000661 -0.000006187 7 1 -0.000002770 -0.000000170 0.000004489 8 1 -0.000007487 0.000002934 0.000003153 9 1 0.000000060 0.000001127 0.000004804 10 1 0.000002703 -0.000001256 0.000009469 11 1 -0.000001459 0.000000312 -0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015177 RMS 0.000004728 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000003( 1) -0.000004( 12) -0.000007( 23) 2 C 0.000003( 2) 0.000000( 13) -0.000005( 24) 3 C -0.000005( 3) 0.000001( 14) 0.000004( 25) 4 C -0.000004( 4) 0.000002( 15) -0.000002( 26) 5 S 0.000015( 5) -0.000001( 16) 0.000001( 27) 6 H -0.000003( 6) -0.000001( 17) -0.000006( 28) 7 H -0.000003( 7) 0.000000( 18) 0.000004( 29) 8 H -0.000007( 8) 0.000003( 19) 0.000003( 30) 9 H 0.000000( 9) 0.000001( 20) 0.000005( 31) 10 H 0.000003( 10) -0.000001( 21) 0.000009( 32) 11 H -0.000001( 11) 0.000000( 22) -0.000008( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000015177 RMS 0.000004728 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.304246408 A.U. after 10 cycles Convg = 0.3094D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90452 -19.16991 -10.24462 -10.22319 -10.20823 Alpha occ. eigenvalues -- -7.96157 -5.92913 -5.92312 -5.91418 -1.03396 Alpha occ. eigenvalues -- -0.79832 -0.74561 -0.61236 -0.60600 -0.50049 Alpha occ. eigenvalues -- -0.48785 -0.44312 -0.42296 -0.37906 -0.37852 Alpha occ. eigenvalues -- -0.34192 -0.32973 -0.30024 -0.20660 Alpha virt. eigenvalues -- -0.01531 0.06275 0.08646 0.10450 0.13617 Alpha virt. eigenvalues -- 0.14158 0.16449 0.17205 0.19627 0.22672 Alpha virt. eigenvalues -- 0.24360 0.35226 0.37346 0.39044 0.40218 Alpha virt. eigenvalues -- 0.50088 0.50903 0.53475 0.55086 0.58909 Alpha virt. eigenvalues -- 0.61907 0.65242 0.68024 0.69840 0.78342 Alpha virt. eigenvalues -- 0.82707 0.83364 0.85702 0.86716 0.88421 Alpha virt. eigenvalues -- 0.89051 0.91918 0.92361 0.96555 1.00433 Alpha virt. eigenvalues -- 1.07803 1.11001 1.14901 1.24395 1.32118 Alpha virt. eigenvalues -- 1.40741 1.45973 1.55667 1.64817 1.71527 Alpha virt. eigenvalues -- 1.76122 1.82895 1.88636 1.97112 2.01860 Alpha virt. eigenvalues -- 2.03346 2.08319 2.11627 2.15649 2.30669 Alpha virt. eigenvalues -- 2.33785 2.35421 2.39321 2.45719 2.57257 Alpha virt. eigenvalues -- 2.63924 2.83468 3.79290 3.96829 4.13778 Alpha virt. eigenvalues -- 4.29264 4.48010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.309208 0.241304 -0.056705 -0.027043 0.121616 -0.033642 2 C 0.241304 4.861345 0.360314 -0.056544 -0.043922 0.371640 3 C -0.056705 0.360314 5.113122 0.341229 -0.068619 -0.035005 4 C -0.027043 -0.056544 0.341229 5.291724 0.241229 0.005971 5 S 0.121616 -0.043922 -0.068619 0.241229 15.489712 0.006807 6 H -0.033642 0.371640 -0.035005 0.005971 0.006807 0.581004 7 H 0.002174 -0.034695 0.379893 -0.040912 0.002328 -0.007358 8 H 0.003749 -0.024901 0.344231 -0.027319 0.005992 0.002134 9 H 0.001110 0.000200 -0.023995 0.365988 -0.044859 -0.000191 10 H 0.001546 0.004714 -0.026529 0.361834 -0.037385 -0.000085 11 H -0.038566 0.357517 -0.051655 -0.008425 0.011069 -0.043130 7 8 9 10 11 1 O 0.002174 0.003749 0.001110 0.001546 -0.038566 2 C -0.034695 -0.024901 0.000200 0.004714 0.357517 3 C 0.379893 0.344231 -0.023995 -0.026529 -0.051655 4 C -0.040912 -0.027319 0.365988 0.361834 -0.008425 5 S 0.002328 0.005992 -0.044859 -0.037385 0.011069 6 H -0.007358 0.002134 -0.000191 -0.000085 -0.043130 7 H 0.566374 -0.032810 0.004272 -0.007611 0.005610 8 H -0.032810 0.588638 -0.007236 0.002111 -0.000642 9 H 0.004272 -0.007236 0.564328 -0.041594 0.001076 10 H -0.007611 0.002111 -0.041594 0.557830 0.000092 11 H 0.005610 -0.000642 0.001076 0.000092 0.623971 Mulliken atomic charges: 1 1 O -0.524752 2 C -0.036971 3 C -0.276281 4 C -0.447733 5 S 0.316033 6 H 0.151853 7 H 0.162736 8 H 0.146054 9 H 0.180901 10 H 0.185078 11 H 0.143082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.524752 2 C 0.257965 3 C 0.032508 4 C -0.081754 5 S 0.316033 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.556980 2 C 0.441231 3 C 0.048905 4 C 0.115128 5 S 0.166920 6 H -0.031296 7 H -0.033636 8 H -0.022201 9 H -0.032233 10 H -0.031473 11 H -0.064367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.556980 2 C 0.345569 3 C -0.006931 4 C 0.051422 5 S 0.166920 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.4396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8598 Y= 1.9711 Z= 0.5537 Tot= 2.7660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3195 YY= -36.9128 ZZ= -38.1469 XY= -1.6253 XZ= -0.0636 YZ= -0.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8069 YY= 0.2136 ZZ= -1.0205 XY= -1.6253 XZ= -0.0636 YZ= -0.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6881 YYY= 0.5501 ZZZ= -1.3263 XYY= -0.3752 XXY= -2.6332 XXZ= 0.2075 XZZ= 2.4674 YZZ= 0.2659 YYZ= 0.6536 XYZ= -0.0745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.9057 YYYY= -230.4378 ZZZZ= -69.5872 XXXY= -2.7865 XXXZ= -1.7436 YYYX= -4.6836 YYYZ= 0.4004 ZZZX= -0.0357 ZZZY= 0.8885 XXYY= -83.0321 XXZZ= -65.2260 YYZZ= -47.7316 XXYZ= 2.6743 YYXZ= 0.1703 ZZXY= -0.3655 N-N= 2.394672304121D+02 E-N=-1.875136592456D+03 KE= 5.881990579814D+02 Exact polarizability: 55.433 -0.772 49.896 0.056 -0.180 39.546 Approx polarizability: 77.866 -0.634 75.644 -0.062 2.822 58.547 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001473047 0.000243328 0.000153244 2 6 -0.001097734 -0.000404293 -0.000406797 3 6 -0.000191718 0.000186516 0.000094101 4 6 -0.000032963 -0.000281803 -0.000097390 5 16 -0.000520281 0.000185548 0.000161908 6 1 0.000178727 -0.000144207 -0.000026085 7 1 -0.000002264 -0.000042061 -0.000126124 8 1 0.000194129 0.000100859 0.000123138 9 1 -0.000014268 0.000046864 -0.000034608 10 1 -0.000003973 0.000031287 0.000034595 11 1 0.000017298 0.000077962 0.000124019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473047 RMS 0.000367213 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.307407790 A.U. after 10 cycles Convg = 0.3058D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90732 -19.16994 -10.23928 -10.22333 -10.20208 Alpha occ. eigenvalues -- -7.96447 -5.93195 -5.92600 -5.91724 -1.03337 Alpha occ. eigenvalues -- -0.79574 -0.74404 -0.61068 -0.60308 -0.49683 Alpha occ. eigenvalues -- -0.48454 -0.44155 -0.42049 -0.37635 -0.37488 Alpha occ. eigenvalues -- -0.33997 -0.33030 -0.29960 -0.20946 Alpha virt. eigenvalues -- -0.01864 0.06050 0.09180 0.10896 0.14017 Alpha virt. eigenvalues -- 0.14825 0.17018 0.17789 0.20213 0.23194 Alpha virt. eigenvalues -- 0.24622 0.34505 0.36834 0.38552 0.39757 Alpha virt. eigenvalues -- 0.50338 0.51092 0.53920 0.55558 0.59354 Alpha virt. eigenvalues -- 0.62367 0.65243 0.68388 0.69989 0.78367 Alpha virt. eigenvalues -- 0.82915 0.83889 0.86161 0.86777 0.88639 Alpha virt. eigenvalues -- 0.89176 0.92512 0.93007 0.96536 1.00368 Alpha virt. eigenvalues -- 1.07848 1.11016 1.14861 1.24494 1.32295 Alpha virt. eigenvalues -- 1.41039 1.46208 1.56022 1.65002 1.71739 Alpha virt. eigenvalues -- 1.76461 1.83265 1.88816 1.97440 2.02197 Alpha virt. eigenvalues -- 2.03666 2.08501 2.11921 2.15882 2.31002 Alpha virt. eigenvalues -- 2.34013 2.35577 2.39644 2.46086 2.57645 Alpha virt. eigenvalues -- 2.64337 2.83740 3.79315 3.96533 4.14101 Alpha virt. eigenvalues -- 4.29565 4.48505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.312799 0.236916 -0.055424 -0.028492 0.122752 -0.032836 2 C 0.236916 4.866112 0.362626 -0.055795 -0.046886 0.375441 3 C -0.055424 0.362626 5.101292 0.341004 -0.069589 -0.033522 4 C -0.028492 -0.055795 0.341004 5.292810 0.240244 0.005736 5 S 0.122752 -0.046886 -0.069589 0.240244 15.525171 0.006832 6 H -0.032836 0.375441 -0.033522 0.005736 0.006832 0.557775 7 H 0.002050 -0.034785 0.381756 -0.041547 0.002547 -0.007022 8 H 0.003594 -0.024477 0.349818 -0.027352 0.006061 0.001822 9 H 0.001107 0.000481 -0.024027 0.365995 -0.044936 -0.000175 10 H 0.001560 0.004587 -0.025717 0.361877 -0.037970 -0.000089 11 H -0.038673 0.358732 -0.050829 -0.008519 0.010654 -0.041237 7 8 9 10 11 1 O 0.002050 0.003594 0.001107 0.001560 -0.038673 2 C -0.034785 -0.024477 0.000481 0.004587 0.358732 3 C 0.381756 0.349818 -0.024027 -0.025717 -0.050829 4 C -0.041547 -0.027352 0.365995 0.361877 -0.008519 5 S 0.002547 0.006061 -0.044936 -0.037970 0.010654 6 H -0.007022 0.001822 -0.000175 -0.000089 -0.041237 7 H 0.556322 -0.030666 0.004202 -0.007527 0.005473 8 H -0.030666 0.564786 -0.007006 0.001995 -0.000690 9 H 0.004202 -0.007006 0.564182 -0.041218 0.001126 10 H -0.007527 0.001995 -0.041218 0.560206 0.000079 11 H 0.005473 -0.000690 0.001126 0.000079 0.618421 Mulliken atomic charges: 1 1 O -0.525353 2 C -0.042953 3 C -0.277388 4 C -0.445962 5 S 0.285122 6 H 0.167274 7 H 0.169196 8 H 0.162115 9 H 0.180269 10 H 0.182217 11 H 0.145463 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.525353 2 C 0.269784 3 C 0.053923 4 C -0.083476 5 S 0.285122 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.549168 2 C 0.432915 3 C 0.043490 4 C 0.121140 5 S 0.128900 6 H -0.015902 7 H -0.027247 8 H -0.006786 9 H -0.033132 10 H -0.033429 11 H -0.060780 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.549168 2 C 0.356232 3 C 0.009457 4 C 0.054579 5 S 0.128900 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.2518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3924 Y= 1.9637 Z= 0.5539 Tot= 3.1443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1889 YY= -36.8032 ZZ= -38.1345 XY= -1.6115 XZ= -0.0490 YZ= -0.5674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8533 YY= 0.2391 ZZ= -1.0923 XY= -1.6115 XZ= -0.0490 YZ= -0.5674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5584 YYY= 0.4189 ZZZ= -1.3349 XYY= 0.4418 XXY= -2.5969 XXZ= 0.2156 XZZ= 2.8968 YZZ= 0.2633 YYZ= 0.6714 XYZ= -0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.6601 YYYY= -229.9546 ZZZZ= -69.4878 XXXY= -2.6991 XXXZ= -1.5952 YYYX= -4.6871 YYYZ= 0.4939 ZZZX= -0.0430 ZZZY= 0.8385 XXYY= -82.2169 XXZZ= -65.0805 YYZZ= -47.6856 XXYZ= 2.7448 YYXZ= 0.1945 ZZXY= -0.3162 N-N= 2.394672304121D+02 E-N=-1.875185371558D+03 KE= 5.881958023605D+02 Exact polarizability: 55.467 -0.776 49.874 0.002 -0.204 39.462 Approx polarizability: 77.962 -0.781 75.699 -0.211 2.783 58.418 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001465358 -0.000259810 -0.000176440 2 6 0.001074485 0.000417350 0.000411983 3 6 0.000196519 -0.000205710 -0.000096334 4 6 0.000035754 0.000289208 0.000103986 5 16 0.000458484 -0.000153153 -0.000165426 6 1 -0.000165385 0.000125098 0.000016549 7 1 0.000017326 0.000040742 0.000126213 8 1 -0.000163977 -0.000102904 -0.000102020 9 1 0.000021669 -0.000044355 0.000041175 10 1 0.000019778 -0.000021018 -0.000035299 11 1 -0.000029295 -0.000085448 -0.000124387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465358 RMS 0.000362241 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.304354486 A.U. after 10 cycles Convg = 0.4209D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90632 -19.16909 -10.24068 -10.22591 -10.20671 Alpha occ. eigenvalues -- -7.96339 -5.93086 -5.92499 -5.91608 -1.03273 Alpha occ. eigenvalues -- -0.79864 -0.74486 -0.61183 -0.60583 -0.49926 Alpha occ. eigenvalues -- -0.48625 -0.44376 -0.42156 -0.37882 -0.37837 Alpha occ. eigenvalues -- -0.34046 -0.33036 -0.29946 -0.20809 Alpha virt. eigenvalues -- -0.01709 0.06012 0.08747 0.10424 0.13661 Alpha virt. eigenvalues -- 0.14618 0.16557 0.17465 0.19725 0.22917 Alpha virt. eigenvalues -- 0.24404 0.34864 0.37079 0.38752 0.39972 Alpha virt. eigenvalues -- 0.50124 0.50847 0.53742 0.55261 0.58897 Alpha virt. eigenvalues -- 0.62097 0.65192 0.68073 0.69811 0.78297 Alpha virt. eigenvalues -- 0.82766 0.83706 0.85717 0.86529 0.88339 Alpha virt. eigenvalues -- 0.89054 0.92357 0.92527 0.96376 1.00376 Alpha virt. eigenvalues -- 1.07897 1.11168 1.14847 1.24500 1.32169 Alpha virt. eigenvalues -- 1.40861 1.46108 1.55861 1.64872 1.71621 Alpha virt. eigenvalues -- 1.76214 1.83035 1.88710 1.97191 2.01950 Alpha virt. eigenvalues -- 2.03401 2.08390 2.11792 2.15579 2.30748 Alpha virt. eigenvalues -- 2.33909 2.35461 2.39542 2.45866 2.57392 Alpha virt. eigenvalues -- 2.64058 2.83726 3.79461 3.96637 4.13789 Alpha virt. eigenvalues -- 4.29386 4.48152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.303534 0.239291 -0.055566 -0.027876 0.123146 -0.032848 2 C 0.239291 4.860965 0.359840 -0.056702 -0.044333 0.375249 3 C -0.055566 0.359840 5.112278 0.340153 -0.069499 -0.034308 4 C -0.027876 -0.056702 0.340153 5.298084 0.240383 0.005829 5 S 0.123146 -0.044333 -0.069499 0.240383 15.503288 0.006780 6 H -0.032848 0.375249 -0.034308 0.005829 0.006780 0.559702 7 H 0.002150 -0.034354 0.380494 -0.041456 0.002407 -0.007105 8 H 0.003698 -0.024319 0.345509 -0.027814 0.006065 0.001953 9 H 0.001126 0.000392 -0.024081 0.364562 -0.045103 -0.000181 10 H 0.001587 0.004699 -0.026286 0.359923 -0.037968 -0.000087 11 H -0.038361 0.359027 -0.051660 -0.008498 0.010610 -0.041229 7 8 9 10 11 1 O 0.002150 0.003698 0.001126 0.001587 -0.038361 2 C -0.034354 -0.024319 0.000392 0.004699 0.359027 3 C 0.380494 0.345509 -0.024081 -0.026286 -0.051660 4 C -0.041456 -0.027814 0.364562 0.359923 -0.008498 5 S 0.002407 0.006065 -0.045103 -0.037968 0.010610 6 H -0.007105 0.001953 -0.000181 -0.000087 -0.041229 7 H 0.562482 -0.032208 0.004313 -0.007707 0.005530 8 H -0.032208 0.583290 -0.007241 0.002154 -0.000643 9 H 0.004313 -0.007241 0.573310 -0.043144 0.001112 10 H -0.007707 0.002154 -0.043144 0.570282 0.000085 11 H 0.005530 -0.000643 0.001112 0.000085 0.617806 Mulliken atomic charges: 1 1 O -0.519880 2 C -0.039755 3 C -0.276874 4 C -0.446586 5 S 0.304222 6 H 0.166245 7 H 0.165454 8 H 0.149556 9 H 0.174934 10 H 0.176461 11 H 0.146222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.519880 2 C 0.272712 3 C 0.038136 4 C -0.095190 5 S 0.304222 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.544400 2 C 0.433378 3 C 0.048036 4 C 0.118202 5 S 0.149835 6 H -0.016801 7 H -0.031244 8 H -0.018620 9 H -0.038403 10 H -0.039961 11 H -0.060023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.544400 2 C 0.356554 3 C -0.001827 4 C 0.039838 5 S 0.149835 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.4089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1298 Y= 1.7276 Z= 0.5548 Tot= 2.7979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2210 YY= -36.9598 ZZ= -38.1572 XY= -1.6826 XZ= -0.0585 YZ= -0.5740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8917 YY= 0.1528 ZZ= -1.0445 XY= -1.6826 XZ= -0.0585 YZ= -0.5740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0978 YYY= -0.5326 ZZZ= -1.3001 XYY= 0.0969 XXY= -3.0752 XXZ= 0.1951 XZZ= 2.6865 YZZ= 0.0538 YYZ= 0.6730 XYZ= -0.0734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.1108 YYYY= -231.1437 ZZZZ= -69.5703 XXXY= -3.1574 XXXZ= -1.7249 YYYX= -5.0088 YYYZ= 0.4975 ZZZX= -0.0091 ZZZY= 0.8153 XXYY= -82.5662 XXZZ= -65.1414 YYZZ= -47.9054 XXYZ= 2.6793 YYXZ= 0.1694 ZZXY= -0.3899 N-N= 2.394672304121D+02 E-N=-1.875136551917D+03 KE= 5.881964646083D+02 Exact polarizability: 55.447 -0.762 49.963 0.041 -0.189 39.546 Approx polarizability: 77.942 -0.716 75.856 -0.130 2.830 58.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000207539 0.000961421 -0.000021921 2 6 -0.000006018 -0.000548032 0.000248141 3 6 -0.000056090 0.000155625 -0.000109471 4 6 -0.000157377 -0.000385814 -0.000092359 5 16 0.000343132 -0.000400333 -0.000014287 6 1 -0.000196291 0.000027644 0.000060252 7 1 -0.000017453 -0.000033851 -0.000039138 8 1 0.000152649 -0.000067356 0.000078481 9 1 0.000085497 0.000113351 0.000174701 10 1 0.000051989 0.000202511 -0.000167911 11 1 0.000007502 -0.000025166 -0.000116489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961421 RMS 0.000249016 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.307279856 A.U. after 10 cycles Convg = 0.4227D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90551 -19.17075 -10.24322 -10.22060 -10.20360 Alpha occ. eigenvalues -- -7.96264 -5.93021 -5.92412 -5.91533 -1.03460 Alpha occ. eigenvalues -- -0.79537 -0.74484 -0.61110 -0.60333 -0.49812 Alpha occ. eigenvalues -- -0.48614 -0.44082 -0.42188 -0.37646 -0.37510 Alpha occ. eigenvalues -- -0.34147 -0.32967 -0.30041 -0.20797 Alpha virt. eigenvalues -- -0.01683 0.06312 0.09067 0.10923 0.13941 Alpha virt. eigenvalues -- 0.14404 0.16886 0.17533 0.20137 0.22952 Alpha virt. eigenvalues -- 0.24586 0.34860 0.37097 0.38853 0.40001 Alpha virt. eigenvalues -- 0.50301 0.51148 0.53646 0.55383 0.59364 Alpha virt. eigenvalues -- 0.62183 0.65293 0.68345 0.70018 0.78413 Alpha virt. eigenvalues -- 0.82859 0.83523 0.86176 0.86964 0.88671 Alpha virt. eigenvalues -- 0.89209 0.92097 0.92819 0.96714 1.00429 Alpha virt. eigenvalues -- 1.07754 1.10850 1.14914 1.24389 1.32245 Alpha virt. eigenvalues -- 1.40918 1.46073 1.55829 1.64948 1.71647 Alpha virt. eigenvalues -- 1.76370 1.83124 1.88743 1.97361 2.02106 Alpha virt. eigenvalues -- 2.03611 2.08428 2.11760 2.15953 2.30923 Alpha virt. eigenvalues -- 2.33890 2.35533 2.39425 2.45941 2.57509 Alpha virt. eigenvalues -- 2.64205 2.83482 3.79144 3.96725 4.14090 Alpha virt. eigenvalues -- 4.29442 4.48364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.318468 0.238977 -0.056566 -0.027667 0.121254 -0.033641 2 C 0.238977 4.866484 0.362953 -0.055647 -0.046452 0.371899 3 C -0.056566 0.362953 5.101932 0.342247 -0.068736 -0.034186 4 C -0.027667 -0.055647 0.342247 5.286473 0.241165 0.005873 5 S 0.121254 -0.046452 -0.068736 0.241165 15.511418 0.006862 6 H -0.033641 0.371899 -0.034186 0.005873 0.006862 0.578990 7 H 0.002072 -0.035122 0.381175 -0.041009 0.002465 -0.007271 8 H 0.003643 -0.025052 0.348685 -0.026877 0.005991 0.001997 9 H 0.001091 0.000298 -0.023952 0.367344 -0.044692 -0.000185 10 H 0.001520 0.004598 -0.025942 0.363629 -0.037384 -0.000088 11 H -0.038880 0.357223 -0.050802 -0.008443 0.011104 -0.043142 7 8 9 10 11 1 O 0.002072 0.003643 0.001091 0.001520 -0.038880 2 C -0.035122 -0.025052 0.000298 0.004598 0.357223 3 C 0.381175 0.348685 -0.023952 -0.025942 -0.050802 4 C -0.041009 -0.026877 0.367344 0.363629 -0.008443 5 S 0.002465 0.005991 -0.044692 -0.037384 0.011104 6 H -0.007271 0.001997 -0.000185 -0.000088 -0.043142 7 H 0.560174 -0.031255 0.004162 -0.007431 0.005553 8 H -0.031255 0.569950 -0.006999 0.001954 -0.000692 9 H 0.004162 -0.006999 0.555351 -0.039704 0.001091 10 H -0.007431 0.001954 -0.039704 0.547993 0.000085 11 H 0.005553 -0.000692 0.001091 0.000085 0.624579 Mulliken atomic charges: 1 1 O -0.530271 2 C -0.040160 3 C -0.276808 4 C -0.447088 5 S 0.297004 6 H 0.152893 7 H 0.166487 8 H 0.158654 9 H 0.186194 10 H 0.190771 11 H 0.142324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.530271 2 C 0.255056 3 C 0.048333 4 C -0.070123 5 S 0.297004 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.561911 2 C 0.440811 3 C 0.044355 4 C 0.118126 5 S 0.146163 6 H -0.030397 7 H -0.029630 8 H -0.010324 9 H -0.027022 10 H -0.025044 11 H -0.065126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.561911 2 C 0.345288 3 C 0.004401 4 C 0.066059 5 S 0.146163 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.2816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1223 Y= 2.2068 Z= 0.5529 Tot= 3.1113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2848 YY= -36.7577 ZZ= -38.1243 XY= -1.5538 XZ= -0.0541 YZ= -0.5697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7708 YY= 0.2979 ZZ= -1.0687 XY= -1.5538 XZ= -0.0541 YZ= -0.5697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1477 YYY= 1.4976 ZZZ= -1.3610 XYY= -0.0297 XXY= -2.1545 XXZ= 0.2285 XZZ= 2.6779 YZZ= 0.4743 YYZ= 0.6525 XYZ= -0.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.4269 YYYY= -229.2638 ZZZZ= -69.5051 XXXY= -2.3261 XXXZ= -1.6133 YYYX= -4.3600 YYYZ= 0.3987 ZZZX= -0.0697 ZZZY= 0.9119 XXYY= -82.6800 XXZZ= -65.1622 YYZZ= -47.5152 XXYZ= 2.7407 YYXZ= 0.1953 ZZXY= -0.2913 N-N= 2.394672304121D+02 E-N=-1.875185651720D+03 KE= 5.881984215498D+02 Exact polarizability: 55.443 -0.784 49.808 0.017 -0.196 39.462 Approx polarizability: 77.862 -0.697 75.490 -0.144 2.774 58.414 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000204230 -0.000987616 0.000002396 2 6 -0.000011247 0.000552235 -0.000248207 3 6 0.000065354 -0.000161442 0.000112412 4 6 0.000158132 0.000381220 0.000102364 5 16 -0.000359494 0.000421452 0.000006553 6 1 0.000195657 -0.000055082 -0.000067439 7 1 0.000026507 0.000031376 0.000041772 8 1 -0.000142997 0.000066374 -0.000063071 9 1 -0.000078444 -0.000093859 -0.000161680 10 1 -0.000035946 -0.000168790 0.000158792 11 1 -0.000021751 0.000014133 0.000116108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987616 RMS 0.000252434 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.305386873 A.U. after 9 cycles Convg = 0.8460D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90610 -19.17007 -10.24271 -10.22341 -10.20487 Alpha occ. eigenvalues -- -7.96320 -5.93072 -5.92475 -5.91590 -1.03378 Alpha occ. eigenvalues -- -0.79702 -0.74509 -0.61179 -0.60473 -0.49888 Alpha occ. eigenvalues -- -0.48630 -0.44272 -0.42187 -0.37763 -0.37657 Alpha occ. eigenvalues -- -0.34101 -0.33025 -0.30013 -0.20826 Alpha virt. eigenvalues -- -0.01721 0.06170 0.08881 0.10674 0.13743 Alpha virt. eigenvalues -- 0.14419 0.16641 0.17384 0.20064 0.22908 Alpha virt. eigenvalues -- 0.24449 0.34886 0.37122 0.38803 0.39846 Alpha virt. eigenvalues -- 0.50199 0.50988 0.53632 0.55315 0.59121 Alpha virt. eigenvalues -- 0.62110 0.65240 0.68185 0.69894 0.78359 Alpha virt. eigenvalues -- 0.82767 0.83591 0.85974 0.86674 0.88536 Alpha virt. eigenvalues -- 0.89072 0.92138 0.92702 0.96526 1.00400 Alpha virt. eigenvalues -- 1.07885 1.11013 1.14870 1.24456 1.32177 Alpha virt. eigenvalues -- 1.40869 1.46097 1.55839 1.64925 1.71611 Alpha virt. eigenvalues -- 1.76266 1.83069 1.88738 1.97266 2.02027 Alpha virt. eigenvalues -- 2.03508 2.08380 2.11741 2.15760 2.30820 Alpha virt. eigenvalues -- 2.33890 2.35490 2.39458 2.45900 2.57439 Alpha virt. eigenvalues -- 2.64122 2.83581 3.79316 3.96663 4.13935 Alpha virt. eigenvalues -- 4.29366 4.48254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.307032 0.240112 -0.055846 -0.027752 0.122662 -0.032969 2 C 0.240112 4.864288 0.362329 -0.056212 -0.046589 0.374141 3 C -0.055846 0.362329 5.106399 0.341301 -0.069350 -0.033795 4 C -0.027752 -0.056212 0.341301 5.292829 0.240172 0.005807 5 S 0.122662 -0.046589 -0.069350 0.240172 15.509276 0.006896 6 H -0.032969 0.374141 -0.033795 0.005807 0.006896 0.566046 7 H 0.002037 -0.034166 0.382518 -0.040518 0.002314 -0.007115 8 H 0.003699 -0.025244 0.345992 -0.027754 0.006113 0.001994 9 H 0.001135 0.000445 -0.024469 0.364426 -0.045784 -0.000187 10 H 0.001521 0.004553 -0.025754 0.363026 -0.036767 -0.000083 11 H -0.039161 0.354673 -0.052026 -0.008598 0.011218 -0.042963 7 8 9 10 11 1 O 0.002037 0.003699 0.001135 0.001521 -0.039161 2 C -0.034166 -0.025244 0.000445 0.004553 0.354673 3 C 0.382518 0.345992 -0.024469 -0.025754 -0.052026 4 C -0.040518 -0.027754 0.364426 0.363026 -0.008598 5 S 0.002314 0.006113 -0.045784 -0.036767 0.011218 6 H -0.007115 0.001994 -0.000187 -0.000083 -0.042963 7 H 0.549219 -0.031285 0.004232 -0.007383 0.005542 8 H -0.031285 0.582444 -0.007263 0.002043 -0.000635 9 H 0.004232 -0.007263 0.574603 -0.041502 0.001143 10 H -0.007383 0.002043 -0.041502 0.550425 0.000086 11 H 0.005542 -0.000635 0.001143 0.000086 0.635521 Mulliken atomic charges: 1 1 O -0.522470 2 C -0.038332 3 C -0.277297 4 C -0.446726 5 S 0.299840 6 H 0.162228 7 H 0.174606 8 H 0.149896 9 H 0.173222 10 H 0.189835 11 H 0.135199 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.522470 2 C 0.259095 3 C 0.047204 4 C -0.083669 5 S 0.299840 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.550530 2 C 0.439062 3 C 0.044973 4 C 0.118430 5 S 0.147006 6 H -0.021851 7 H -0.023653 8 H -0.017343 9 H -0.038529 10 H -0.027423 11 H -0.070142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.550530 2 C 0.347069 3 C 0.003977 4 C 0.052478 5 S 0.147006 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.3608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1258 Y= 1.9682 Z= 0.3640 Tot= 2.9199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2493 YY= -36.8504 ZZ= -38.1735 XY= -1.6191 XZ= -0.1248 YZ= -0.6256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8418 YY= 0.2406 ZZ= -1.0825 XY= -1.6191 XZ= -0.1248 YZ= -0.6256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1352 YYY= 0.4748 ZZZ= -1.8182 XYY= 0.0164 XXY= -2.6409 XXZ= -0.1295 XZZ= 2.6817 YZZ= 0.3260 YYZ= 0.3340 XYZ= -0.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.3104 YYYY= -230.0953 ZZZZ= -69.7245 XXXY= -2.8435 XXXZ= -1.9655 YYYX= -4.7475 YYYZ= 0.1022 ZZZX= -0.3006 ZZZY= 0.7614 XXYY= -82.6238 XXZZ= -65.1266 YYZZ= -47.7853 XXYZ= 2.6543 YYXZ= 0.0901 ZZXY= -0.2417 N-N= 2.394672304121D+02 E-N=-1.875151738719D+03 KE= 5.881966241936D+02 Exact polarizability: 55.470 -0.762 49.887 0.071 -0.151 39.548 Approx polarizability: 77.957 -0.692 75.685 -0.072 2.876 58.567 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000163611 0.000098116 0.000684131 2 6 -0.000191571 -0.000086913 -0.000855041 3 6 -0.000018685 -0.000095645 -0.000213989 4 6 -0.000052727 0.000012766 -0.000251966 5 16 0.000143624 -0.000011107 0.000055699 6 1 -0.000054763 0.000038654 -0.000082129 7 1 -0.000039077 -0.000013155 0.000204429 8 1 0.000093582 0.000065154 -0.000021483 9 1 0.000009138 0.000120608 0.000110874 10 1 0.000002725 -0.000132897 0.000005221 11 1 -0.000055856 0.000004419 0.000364254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855041 RMS 0.000225226 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4672304121 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 239.4672304121 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -591.306210400 A.U. after 9 cycles Convg = 0.8589D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90574 -19.16977 -10.24119 -10.22311 -10.20544 Alpha occ. eigenvalues -- -7.96283 -5.93036 -5.92437 -5.91552 -1.03354 Alpha occ. eigenvalues -- -0.79697 -0.74459 -0.61100 -0.60459 -0.49841 Alpha occ. eigenvalues -- -0.48603 -0.44191 -0.42157 -0.37769 -0.37690 Alpha occ. eigenvalues -- -0.34086 -0.32988 -0.29975 -0.20782 Alpha virt. eigenvalues -- -0.01671 0.06158 0.08917 0.10735 0.13845 Alpha virt. eigenvalues -- 0.14578 0.16819 0.17618 0.19776 0.22962 Alpha virt. eigenvalues -- 0.24535 0.34832 0.37055 0.38797 0.40135 Alpha virt. eigenvalues -- 0.50233 0.51011 0.53763 0.55327 0.59138 Alpha virt. eigenvalues -- 0.62165 0.65246 0.68225 0.69933 0.78352 Alpha virt. eigenvalues -- 0.82859 0.83671 0.85897 0.86816 0.88502 Alpha virt. eigenvalues -- 0.89153 0.92313 0.92648 0.96564 1.00399 Alpha virt. eigenvalues -- 1.07766 1.11004 1.14890 1.24432 1.32236 Alpha virt. eigenvalues -- 1.40911 1.46084 1.55851 1.64894 1.71655 Alpha virt. eigenvalues -- 1.76318 1.83092 1.88716 1.97286 2.02031 Alpha virt. eigenvalues -- 2.03505 2.08439 2.11806 2.15772 2.30851 Alpha virt. eigenvalues -- 2.33910 2.35507 2.39506 2.45903 2.57463 Alpha virt. eigenvalues -- 2.64138 2.83626 3.79289 3.96699 4.13946 Alpha virt. eigenvalues -- 4.29461 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.314943 0.238179 -0.056290 -0.027780 0.121748 -0.033522 2 C 0.238179 4.863048 0.360700 -0.056125 -0.044254 0.373144 3 C -0.056290 0.360700 5.107589 0.341198 -0.068858 -0.034715 4 C -0.027780 -0.056125 0.341198 5.291516 0.241409 0.005896 5 S 0.121748 -0.044254 -0.068858 0.241409 15.505405 0.006745 6 H -0.033522 0.373144 -0.034715 0.005896 0.006745 0.572467 7 H 0.002188 -0.035321 0.378971 -0.041951 0.002561 -0.007261 8 H 0.003642 -0.024143 0.348246 -0.026936 0.005943 0.001954 9 H 0.001083 0.000241 -0.023571 0.367436 -0.044009 -0.000179 10 H 0.001585 0.004743 -0.026483 0.360604 -0.038588 -0.000092 11 H -0.038080 0.361329 -0.050445 -0.008346 0.010510 -0.041398 7 8 9 10 11 1 O 0.002188 0.003642 0.001083 0.001585 -0.038080 2 C -0.035321 -0.024143 0.000241 0.004743 0.361329 3 C 0.378971 0.348246 -0.023571 -0.026483 -0.050445 4 C -0.041951 -0.026936 0.367436 0.360604 -0.008346 5 S 0.002561 0.005943 -0.044009 -0.038588 0.010510 6 H -0.007261 0.001954 -0.000179 -0.000092 -0.041398 7 H 0.573708 -0.032171 0.004242 -0.007758 0.005539 8 H -0.032171 0.570750 -0.006979 0.002061 -0.000698 9 H 0.004242 -0.006979 0.554079 -0.041296 0.001061 10 H -0.007758 0.002061 -0.041296 0.567714 0.000084 11 H 0.005539 -0.000698 0.001061 0.000084 0.607192 Mulliken atomic charges: 1 1 O -0.527694 2 C -0.041542 3 C -0.276342 4 C -0.446920 5 S 0.301389 6 H 0.156961 7 H 0.157253 8 H 0.158330 9 H 0.187890 10 H 0.177424 11 H 0.153253 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.527694 2 C 0.268671 3 C 0.039241 4 C -0.081606 5 S 0.301389 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.555838 2 C 0.435176 3 C 0.047446 4 C 0.117850 5 S 0.149060 6 H -0.025297 7 H -0.037295 8 H -0.011589 9 H -0.026891 10 H -0.037519 11 H -0.055103 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.555838 2 C 0.354777 3 C -0.001438 4 C 0.053440 5 S 0.149060 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 456.3297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1261 Y= 1.9664 Z= 0.7435 Tot= 2.9900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2560 YY= -36.8656 ZZ= -38.1097 XY= -1.6177 XZ= 0.0122 YZ= -0.5178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8211 YY= 0.2115 ZZ= -1.0326 XY= -1.6177 XZ= 0.0122 YZ= -0.5178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1108 YYY= 0.4916 ZZZ= -0.8442 XYY= 0.0514 XXY= -2.5898 XXZ= 0.5536 XZZ= 2.6809 YZZ= 0.2027 YYZ= 0.9905 XYZ= -0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.2217 YYYY= -230.3000 ZZZZ= -69.3617 XXXY= -2.6420 XXXZ= -1.3717 YYYX= -4.6235 YYYZ= 0.7931 ZZZX= 0.2217 ZZZY= 0.9682 XXYY= -82.6176 XXZZ= -65.1810 YYZZ= -47.6357 XXYZ= 2.7675 YYXZ= 0.2745 ZZXY= -0.4394 N-N= 2.394672304121D+02 E-N=-1.875170262651D+03 KE= 5.881982036858D+02 Exact polarizability: 55.417 -0.785 49.880 -0.013 -0.235 39.462 Approx polarizability: 77.842 -0.721 75.652 -0.201 2.727 58.403 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000172598 -0.000097001 -0.000700351 2 6 0.000179883 0.000089339 0.000828496 3 6 0.000021827 0.000088932 0.000238670 4 6 0.000049940 -0.000031433 0.000251499 5 16 -0.000148415 0.000037832 -0.000066692 6 1 0.000046550 -0.000049716 0.000077257 7 1 0.000052627 0.000010953 -0.000225620 8 1 -0.000084134 -0.000074209 0.000038781 9 1 -0.000001944 -0.000111009 -0.000088571 10 1 0.000013427 0.000149003 -0.000015324 11 1 0.000042838 -0.000012690 -0.000338145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828496 RMS 0.000223880 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.6685904819D-04 Isotropic polarizability= 48.28 Bohr**3. 1 2 3 1 0.554449D+02 2 -0.773457D+00 0.498839D+02 3 0.286076D-01 -0.192214D+00 0.395033D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4487657599D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 4.8416553465D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0107055035D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.899888D+01 K= 2 block: 1 2 1 0.991069D+00 2 0.583112D+01 0.411733D+02 K= 3 block: 1 2 3 1 0.141035D+02 2 0.627712D+01 0.173212D+01 3 0.222039D+02 0.222115D+02 0.227721D+02 Full mass-weighted force constant matrix: Low frequencies --- -28.5719 -6.9274 -0.0033 -0.0031 0.0037 14.2315 Low frequencies --- 102.3085 311.8687 509.5638 Diagonal vibrational polarizability: 2.8994450 3.3943118 1.6314384 Diagonal vibrational hyperpolarizability: -16.7557815 9.0033496 -1.5372307 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 -- 102.2512 311.8661 509.5636 Red. masses -- 2.4687 2.2462 7.7485 Frc consts -- 0.0152 0.1287 1.1854 IR Inten -- 0.7301 5.7327 1.4108 Raman Activ -- 0.5412 0.1097 4.9058 Depolar (P) -- 0.7032 0.5683 0.5521 Depolar (U) -- 0.8257 0.7247 0.7115 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.05 0.14 -0.05 -0.07 0.18 0.06 0.25 0.02 2 6 0.03 0.04 0.02 0.10 -0.05 -0.15 0.14 0.11 0.00 3 6 -0.04 -0.01 -0.14 0.02 0.05 0.09 0.33 0.00 -0.06 4 6 0.03 -0.01 0.20 -0.03 0.00 -0.02 0.19 -0.20 -0.02 5 16 -0.02 0.02 -0.11 -0.03 0.03 -0.05 -0.32 -0.08 0.01 6 1 0.02 0.01 0.04 0.01 0.05 -0.53 -0.05 -0.14 0.06 7 1 -0.34 -0.10 -0.22 0.21 0.29 0.14 0.51 0.07 -0.02 8 1 0.12 0.03 -0.40 -0.10 -0.03 0.33 0.17 0.05 0.13 9 1 0.17 -0.31 0.37 -0.11 0.06 -0.06 0.28 -0.27 0.02 10 1 -0.03 0.24 0.44 0.03 -0.05 -0.08 0.12 -0.12 0.08 11 1 0.12 0.15 0.03 0.48 -0.27 -0.15 0.16 0.23 0.01 4 5 6 A A A Frequencies -- 564.7276 677.6878 693.7572 Red. masses -- 2.6848 3.6958 7.4052 Frc consts -- 0.5045 1.0000 2.0999 IR Inten -- 2.1315 7.7321 14.8854 Raman Activ -- 2.6787 5.6348 21.1100 Depolar (P) -- 0.7453 0.5835 0.1517 Depolar (U) -- 0.8541 0.7370 0.2634 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.12 -0.04 -0.08 0.15 0.06 -0.21 0.40 0.13 2 6 0.16 -0.11 0.08 -0.02 -0.05 0.02 -0.08 0.02 -0.01 3 6 -0.10 -0.13 0.05 -0.03 0.00 0.05 0.00 -0.02 -0.04 4 6 -0.11 -0.06 -0.01 0.15 0.30 0.01 -0.15 -0.32 -0.01 5 16 -0.04 0.07 0.00 0.00 -0.17 -0.03 0.21 -0.06 -0.05 6 1 0.11 0.01 -0.24 -0.13 0.01 -0.32 -0.38 -0.23 -0.15 7 1 -0.40 -0.39 -0.03 -0.31 -0.25 -0.03 0.15 0.06 0.00 8 1 0.00 0.15 -0.34 0.28 -0.11 -0.29 -0.21 0.10 0.13 9 1 -0.12 0.09 -0.10 0.00 0.38 -0.04 -0.09 -0.43 0.05 10 1 0.03 -0.15 -0.13 0.21 0.16 -0.13 -0.19 -0.15 0.14 11 1 0.32 -0.42 0.06 0.17 -0.33 0.01 0.05 0.04 0.00 7 8 9 A A A Frequencies -- 862.2245 903.4258 908.9434 Red. masses -- 1.4289 2.5269 1.9755 Frc consts -- 0.6259 1.2151 0.9616 IR Inten -- 2.7320 1.4456 6.0066 Raman Activ -- 2.1971 7.3132 2.2938 Depolar (P) -- 0.3272 0.2242 0.6051 Depolar (U) -- 0.4931 0.3662 0.7540 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.03 0.00 0.02 -0.01 0.00 -0.11 -0.07 -0.05 2 6 -0.01 0.07 -0.04 -0.07 0.20 -0.02 0.02 -0.02 0.10 3 6 0.06 0.04 0.05 -0.18 -0.05 0.08 0.09 0.18 0.04 4 6 0.02 -0.09 0.10 0.18 -0.12 -0.06 0.03 -0.06 -0.08 5 16 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.02 0.04 0.01 0.13 0.60 -0.33 -0.03 0.10 -0.21 7 1 -0.36 0.01 -0.06 -0.09 -0.21 0.10 -0.11 -0.23 -0.01 8 1 0.31 0.00 -0.27 -0.15 -0.12 0.09 0.12 0.56 -0.33 9 1 -0.24 0.41 -0.19 0.25 -0.23 0.00 -0.02 -0.34 0.07 10 1 0.09 -0.53 -0.30 0.35 0.01 0.01 -0.06 0.18 0.14 11 1 -0.06 0.11 -0.04 0.12 -0.10 -0.04 0.05 -0.43 0.06 10 11 12 A A A Frequencies -- 1013.1597 1031.6351 1067.1424 Red. masses -- 2.0498 2.3248 1.6406 Frc consts -- 1.2397 1.4577 1.1008 IR Inten -- 5.4968 30.6451 25.2133 Raman Activ -- 5.3708 0.8859 4.8710 Depolar (P) -- 0.6991 0.7486 0.7481 Depolar (U) -- 0.8229 0.8563 0.8559 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 -0.01 0.03 0.16 0.02 0.04 -0.10 -0.03 -0.05 2 6 -0.13 0.09 -0.04 -0.22 -0.10 0.02 0.08 0.09 0.09 3 6 0.16 -0.08 0.04 -0.02 0.11 -0.06 0.04 -0.07 -0.05 4 6 -0.14 0.03 -0.04 0.07 -0.04 0.04 -0.05 0.03 0.07 5 16 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 6 1 -0.10 0.25 -0.26 -0.24 0.03 -0.26 0.14 0.30 -0.15 7 1 0.00 -0.35 0.00 0.12 0.02 -0.02 0.37 -0.26 0.03 8 1 0.46 -0.39 -0.11 -0.09 0.12 0.04 -0.07 -0.10 0.13 9 1 -0.30 -0.24 0.10 0.38 0.22 -0.08 0.39 0.30 -0.05 10 1 -0.18 0.22 0.12 -0.52 -0.35 -0.06 -0.49 -0.21 -0.02 11 1 0.04 -0.12 -0.05 0.00 -0.35 0.02 0.17 -0.14 0.06 13 14 15 A A A Frequencies -- 1196.8834 1206.4843 1265.4256 Red. masses -- 1.4195 1.3442 1.1788 Frc consts -- 1.1981 1.1528 1.1121 IR Inten -- 1.6068 3.0071 0.3777 Raman Activ -- 5.8689 10.5748 12.3782 Depolar (P) -- 0.4734 0.7483 0.7470 Depolar (U) -- 0.6426 0.8560 0.8552 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.03 0.04 0.02 -0.01 0.03 0.00 0.03 0.04 2 6 0.06 -0.04 -0.10 -0.02 0.04 -0.10 -0.01 -0.05 -0.02 3 6 -0.03 0.03 0.11 0.05 -0.06 0.06 0.02 0.01 -0.08 4 6 0.04 0.00 -0.06 -0.08 0.02 0.02 0.00 0.00 0.04 5 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.35 0.06 0.30 -0.10 -0.13 0.04 0.49 0.44 0.11 7 1 -0.17 -0.17 0.07 0.07 -0.32 0.06 0.23 -0.06 -0.03 8 1 0.21 -0.14 -0.09 -0.24 0.58 -0.12 -0.08 0.06 0.02 9 1 0.27 -0.11 0.01 0.47 0.18 -0.03 -0.32 0.03 0.01 10 1 -0.61 -0.04 0.09 0.28 0.09 -0.02 0.25 -0.03 -0.05 11 1 -0.35 0.06 -0.11 -0.26 0.00 -0.11 -0.42 -0.35 -0.06 16 17 18 A A A Frequencies -- 1291.9479 1353.6977 1394.7132 Red. masses -- 1.2704 1.2974 1.2560 Frc consts -- 1.2493 1.4008 1.4395 IR Inten -- 13.0316 1.1416 11.8046 Raman Activ -- 3.8630 3.5953 4.6224 Depolar (P) -- 0.6183 0.7208 0.6958 Depolar (U) -- 0.7641 0.8378 0.8206 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 2 6 0.00 0.03 -0.03 0.06 0.03 -0.03 0.07 0.11 0.02 3 6 0.00 -0.09 0.01 -0.08 0.11 -0.02 0.00 -0.06 -0.02 4 6 0.11 0.05 0.02 0.01 -0.02 0.03 0.02 0.01 -0.02 5 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 -0.06 -0.03 -0.26 -0.37 0.04 -0.28 -0.26 -0.03 7 1 0.11 -0.20 0.04 0.37 -0.67 0.08 -0.17 0.38 -0.05 8 1 -0.32 0.43 -0.02 0.11 -0.29 0.07 -0.03 -0.07 0.03 9 1 -0.61 -0.13 0.07 -0.17 0.00 0.01 -0.02 -0.04 0.01 10 1 -0.43 -0.14 0.00 0.12 -0.04 -0.02 -0.13 -0.02 0.00 11 1 0.05 0.15 -0.03 -0.13 -0.10 -0.04 -0.49 -0.62 -0.06 19 20 21 A A A Frequencies -- 1507.8103 1519.7501 1533.3006 Red. masses -- 1.0849 1.0916 1.1010 Frc consts -- 1.4533 1.4855 1.5250 IR Inten -- 3.1233 0.7730 1.9911 Raman Activ -- 14.2667 11.2963 10.4841 Depolar (P) -- 0.7494 0.7444 0.5676 Depolar (U) -- 0.8567 0.8534 0.7242 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.05 0.04 -0.04 0.03 -0.03 0.02 3 6 -0.06 -0.03 0.03 0.01 0.01 -0.01 0.03 0.02 -0.01 4 6 -0.02 0.03 0.01 -0.01 0.04 0.01 -0.02 0.06 0.01 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.01 -0.07 0.14 -0.12 0.58 -0.05 0.08 -0.32 7 1 0.52 0.30 0.16 -0.09 -0.05 -0.03 -0.26 -0.14 -0.08 8 1 0.30 0.07 -0.54 -0.06 0.01 0.08 -0.13 -0.05 0.28 9 1 0.08 -0.27 0.16 0.08 -0.27 0.16 0.14 -0.44 0.27 10 1 0.05 -0.23 -0.22 0.06 -0.23 -0.23 0.08 -0.37 -0.37 11 1 -0.04 0.05 0.01 0.48 -0.39 -0.03 -0.27 0.21 0.02 22 23 24 A A A Frequencies -- 3016.9112 3076.1498 3089.9398 Red. masses -- 1.0684 1.0590 1.0583 Frc consts -- 5.7292 5.9042 5.9532 IR Inten -- 53.7042 14.8607 30.2400 Raman Activ -- 96.5077 69.7417 116.2206 Depolar (P) -- 0.1898 0.3261 0.1017 Depolar (U) -- 0.3190 0.4919 0.1847 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.07 -0.01 0.01 0.01 0.01 0.00 0.00 3 6 0.00 0.00 -0.01 0.05 0.03 -0.02 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.02 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.18 0.15 0.11 0.08 -0.07 -0.04 -0.07 0.06 0.03 7 1 -0.02 0.00 0.06 -0.15 0.00 0.64 0.06 0.00 -0.23 8 1 0.04 0.02 0.03 -0.50 -0.32 -0.37 0.07 0.04 0.06 9 1 0.00 0.00 0.01 -0.01 0.07 0.15 -0.03 0.34 0.67 10 1 0.00 0.00 -0.01 -0.04 0.12 -0.15 -0.12 0.36 -0.46 11 1 0.05 0.06 -0.96 0.00 0.00 -0.02 0.00 0.00 0.02 25 26 27 A A A Frequencies -- 3114.5530 3123.9558 3145.1802 Red. masses -- 1.0971 1.1067 1.1104 Frc consts -- 6.2705 6.3637 6.4716 IR Inten -- 16.5665 16.2138 23.2087 Raman Activ -- 139.1606 77.3893 74.5988 Depolar (P) -- 0.2682 0.7178 0.7183 Depolar (U) -- 0.4229 0.8357 0.8361 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 -0.04 -0.03 0.02 0.03 0.00 0.00 0.01 3 6 0.02 0.02 0.04 0.02 0.02 0.07 0.01 0.01 0.04 4 6 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.01 -0.01 0.09 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.59 0.52 0.30 0.31 -0.28 -0.16 0.05 -0.05 -0.03 7 1 0.06 0.00 -0.22 0.14 0.01 -0.56 0.09 0.00 -0.34 8 1 -0.30 -0.19 -0.21 -0.36 -0.23 -0.25 -0.19 -0.12 -0.13 9 1 0.00 0.00 0.00 -0.01 0.11 0.20 0.03 -0.28 -0.52 10 1 0.04 -0.11 0.13 0.07 -0.23 0.27 -0.14 0.42 -0.49 11 1 0.00 -0.02 0.17 0.01 0.02 -0.17 0.00 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 90.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 284.91013 383.89990 611.74262 X 0.99965 -0.02606 0.00382 Y 0.02612 0.99950 -0.01770 Z -0.00336 0.01779 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30400 0.22562 0.14159 Rotational constants (GHZ): 6.33442 4.70107 2.95016 Zero-point vibrational energy 236161.3 (Joules/Mol) 56.44391 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.12 448.71 733.15 812.52 975.04 (Kelvin) 998.16 1240.55 1299.83 1307.77 1457.71 1484.29 1535.38 1722.05 1735.86 1820.66 1858.82 1947.67 2006.68 2169.40 2186.58 2206.07 4340.66 4425.89 4445.73 4481.14 4494.67 4525.21 Zero-point correction= 0.089949 (Hartree/Particle) Thermal correction to Energy= 0.094904 Thermal correction to Enthalpy= 0.095848 Thermal correction to Gibbs Free Energy= 0.061371 Sum of electronic and zero-point Energies= -591.215779 Sum of electronic and thermal Energies= -591.210824 Sum of electronic and thermal Enthalpies= -591.209880 Sum of electronic and thermal Free Energies= -591.244357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.553 17.331 72.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.404 Rotational 0.889 2.981 25.707 Vibrational 57.776 11.369 7.451 Vibration 1 0.604 1.947 3.411 Vibration 2 0.700 1.651 1.352 Vibration 3 0.865 1.229 0.635 Vibration 4 0.921 1.108 0.514 Q Log10(Q) Ln(Q) Total Bot 0.590474D-28 -28.228799 -64.999212 Total V=0 0.139580D+14 13.144824 30.267077 Vib (Bot) 0.189971D-40 -40.721313 -93.764288 Vib (Bot) 1 0.200621D+01 0.302376 0.696247 Vib (Bot) 2 0.605669D+00 -0.217765 -0.501421 Vib (Bot) 3 0.319789D+00 -0.495136 -1.140093 Vib (Bot) 4 0.273948D+00 -0.562332 -1.294817 Vib (V=0) 0.449067D+01 0.652311 1.502001 Vib (V=0) 1 0.256758D+01 0.409524 0.942963 Vib (V=0) 2 0.128539D+01 0.109034 0.251061 Vib (V=0) 3 0.109352D+01 0.038826 0.089401 Vib (V=0) 4 0.107013D+01 0.029436 0.067780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335676D+08 7.525920 17.329071 Rotational 0.925963D+05 4.966594 11.436005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002770 -0.000004081 -0.000006670 2 6 0.000003218 -0.000000407 -0.000004615 3 6 -0.000005335 0.000001076 0.000004104 4 6 -0.000004018 0.000001683 -0.000001549 5 16 0.000015177 -0.000000557 0.000000956 6 1 -0.000002859 -0.000000661 -0.000006187 7 1 -0.000002770 -0.000000170 0.000004489 8 1 -0.000007487 0.000002934 0.000003153 9 1 0.000000060 0.000001127 0.000004804 10 1 0.000002703 -0.000001256 0.000009469 11 1 -0.000001459 0.000000312 -0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015177 RMS 0.000004728 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000003( 1) -0.000004( 12) -0.000007( 23) 2 C 0.000003( 2) 0.000000( 13) -0.000005( 24) 3 C -0.000005( 3) 0.000001( 14) 0.000004( 25) 4 C -0.000004( 4) 0.000002( 15) -0.000002( 26) 5 S 0.000015( 5) -0.000001( 16) 0.000001( 27) 6 H -0.000003( 6) -0.000001( 17) -0.000006( 28) 7 H -0.000003( 7) 0.000000( 18) 0.000004( 29) 8 H -0.000007( 8) 0.000003( 19) 0.000003( 30) 9 H 0.000000( 9) 0.000001( 20) 0.000005( 31) 10 H 0.000003( 10) -0.000001( 21) 0.000009( 32) 11 H -0.000001( 11) 0.000000( 22) -0.000008( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000015177 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00127 0.01463 0.02360 0.03936 0.04760 Eigenvalues --- 0.05523 0.05839 0.06923 0.07562 0.08878 Eigenvalues --- 0.10168 0.11502 0.15130 0.16353 0.17130 Eigenvalues --- 0.20156 0.23081 0.34214 0.40086 0.41934 Eigenvalues --- 0.55783 0.66209 0.74160 0.76577 0.79543 Eigenvalues --- 0.83704 0.93503 Angle between quadratic step and forces= 83.43 degrees. Linear search not attempted -- first point. TrRot= -0.000047 0.000061 0.000021 0.000011 0.000011 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90961 0.00000 0.00000 0.00019 0.00016 -1.90946 Y1 -1.05532 0.00000 0.00000 -0.00016 -0.00014 -1.05546 Z1 -1.04667 -0.00001 0.00000 -0.00011 -0.00007 -1.04673 X2 -1.98663 0.00000 0.00000 0.00001 -0.00001 -1.98664 Y2 -0.77284 0.00000 0.00000 -0.00019 -0.00017 -0.77301 Z2 1.62996 0.00000 0.00000 -0.00010 -0.00006 1.62990 X3 0.75931 -0.00001 0.00000 -0.00005 -0.00005 0.75926 Y3 -0.93357 0.00000 0.00000 0.00017 0.00025 -0.93332 Z3 2.53774 0.00000 0.00000 0.00015 0.00016 2.53790 X4 2.32011 0.00000 0.00000 0.00012 0.00007 2.32018 Y4 0.75931 0.00000 0.00000 -0.00021 -0.00010 0.75921 Z4 0.74415 0.00000 0.00000 -0.00015 -0.00015 0.74399 X5 0.34971 0.00002 0.00000 -0.00025 -0.00035 0.34937 Y5 1.00129 0.00000 0.00000 0.00044 0.00051 1.00180 Z5 -2.14456 0.00000 0.00000 0.00018 0.00020 -2.14436 X6 -3.16311 0.00000 0.00000 0.00013 0.00016 -3.16296 Y6 -2.31573 0.00000 0.00000 -0.00033 -0.00033 -2.31606 Z6 2.34611 -0.00001 0.00000 -0.00021 -0.00015 2.34596 X7 1.40521 0.00000 0.00000 0.00007 0.00011 1.40532 Y7 -2.89216 0.00000 0.00000 0.00017 0.00026 -2.89190 Z7 2.38763 0.00000 0.00000 0.00078 0.00079 2.38842 X8 0.96614 -0.00001 0.00000 -0.00033 -0.00032 0.96582 Y8 -0.32763 0.00000 0.00000 0.00072 0.00080 -0.32683 Z8 4.50585 0.00000 0.00000 0.00001 0.00003 4.50587 X9 2.59668 0.00000 0.00000 0.00083 0.00074 2.59741 Y9 2.65760 0.00000 0.00000 -0.00030 -0.00018 2.65742 Z9 1.51004 0.00000 0.00000 -0.00017 -0.00018 1.50985 X10 4.16215 0.00000 0.00000 -0.00017 -0.00021 4.16194 Y10 -0.06666 0.00000 0.00000 -0.00076 -0.00061 -0.06728 Z10 0.31090 0.00001 0.00000 -0.00036 -0.00039 0.31052 X11 -2.84233 0.00000 0.00000 -0.00025 -0.00030 -2.84263 Y11 1.04922 0.00000 0.00000 -0.00028 -0.00028 1.04894 Z11 2.15460 -0.00001 0.00000 -0.00022 -0.00017 2.15443 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-3.114834D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O1S1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Oxathiolane||0,1|O,-1.01052 3806,-0.558451232,-0.5538734216|C,-1.0512783627,-0.4089708891,0.862540 124|C,0.4018084308,-0.4940260615,1.3429141026|C,1.2277508875,0.4018077 586,0.3937868457|S,0.1850604167,0.5298575792,-1.1348501463|H,-1.673848 2813,-1.2254289355,1.241507886|H,0.743606319,-1.5304640498,1.263481019 1|H,0.5112588306,-0.1733724144,2.384391306|H,1.3741013904,1.4063435826 ,0.7990761977|H,2.2025163074,-0.0352773149,0.1645222586|H,-1.504096518 ,0.5552228723,1.1401646119||Version=x86-Win32-G03RevB.04|State=1-A|HF= -591.3057281|RMSD=2.972e-009|RMSF=4.728e-006|Dipole=0.4765367,0.076234 7,1.0551759|DipoleDeriv=-0.4976855,-0.0642743,-0.070926,-0.0863146,-0. 3870287,0.0253475,0.1654658,0.1004465,-0.7747874,0.3331573,-0.041129,0 .0671329,-0.1706325,0.3032372,0.1250406,-0.1628814,-0.0295243,0.674833 9,-0.0773321,0.008728,-0.1176452,-0.0055908,0.1490198,-0.0613284,-0.01 05571,0.0417266,0.0668572,0.1407619,-0.0601057,0.1305807,0.0098436,0.0 783961,0.1249599,0.1027501,0.0651087,0.1352394,0.2155116,0.1335354,-0. 0076271,0.1591212,0.118886,-0.1392662,-0.0979284,-0.1640531,0.1096462, -0.0238006,-0.0739878,0.0495209,-0.0886391,-0.0274771,0.0416863,0.0698 729,0.0694663,-0.0194885,-0.008932,0.040898,0.0102629,0.0448563,-0.114 3924,0.0293855,0.0184926,-0.015927,0.0319707,0.0680933,-0.0068987,-0.0 00869,0.0037889,0.0333079,-0.0184738,-0.0258578,-0.0156409,-0.1448282, 0.0095405,-0.0228436,-0.0422131,-0.0489443,-0.0780612,-0.0351466,-0.06 37896,-0.0580337,-0.0295699,-0.1306075,0.0327002,-0.0202616,0.0526849, 0.037086,0.0017234,-0.0297596,0.0156788,-0.0038631,-0.0287069,0.053377 4,0.0020447,0.1298262,-0.1129735,-0.0939283,0.0341924,-0.0092479,-0.04 60103|Polar=49.1107666,3.8674949,42.7092402,-0.41552,-4.8905572,53.012 0848|PolarDeriv=-4.949421,-3.7238585,-2.0769659,-0.1264933,1.6535479,- 2.0838774,-2.8737124,-4.3192411,-3.7740901,1.4872615,1.0723769,-3.6729 714,0.9868827,0.4949959,1.3343571,-3.0610045,-2.3693275,-0.8160967,0.9 157066,0.913951,3.2825358,-2.122621,-0.8979953,0.2759494,1.0002706,5.0 450111,-0.5965174,-0.9909046,-3.2530856,2.1458629,-2.7280992,-0.188743 1,-3.1474619,1.7543881,1.1167773,0.2458397,0.8946458,-0.0348198,-1.841 8669,0.4210495,0.2894683,-1.6603575,-0.5168229,-2.2378796,4.0115175,0. 1249804,0.9386264,-3.3018986,1.2801919,0.1156918,1.1886147,-1.2506897, -1.3672007,-5.522004,-2.0041398,1.5655936,-0.4677843,1.5585952,-1.3160 641,3.4843107,2.5484305,-0.7695077,-3.0551721,-0.442058,-1.3848135,0.3 753657,0.8127315,-0.7130653,-1.9527111,2.0115637,-0.7837729,3.9777329, 0.5586698,3.8827421,1.2454726,-6.919111,-0.6930839,-0.2593441,2.291359 9,2.2056714,5.5462907,-1.4198954,-6.7396635,2.6795994,-2.2644653,-0.98 9559,-1.4848944,-0.4992822,2.9318227,-13.9818557,-5.1537177,-3.2044145 ,-2.0411081,2.3551621,0.9157818,-0.8089819,-2.6786783,-3.8059242,-4.68 57409,1.4903763,2.3786953,-1.6922656,1.3833396,0.9551706,1.2261214,-2. 1599851,-2.1717256,2.2199925,1.2881864,-2.1381852,1.3500608,0.1355701, -0.280397,0.4149335,-1.0177762,2.0566152,-7.5650492,-0.3021005,0.92302 91,-0.2329527,-0.4992884,-0.0659732,-0.1974602,0.8019726,-1.4627103,0. 5981121,0.3991647,0.3194995,0.3592807,2.3859004,-0.055752,0.7727283,0. 1768768,0.5602336,0.1248872,0.2348653,1.9239527,1.7895641,0.2882821,-0 .0400691,0.3423304,1.1804229,0.6091577,10.1208379,1.9767092,1.9575653, 0.8087784,0.9141248,0.7024981,-0.126639,0.9087807,2.2102224,6.5517945, 0.9590452,2.0974691,1.0192879,0.3365086,0.8725812,1.4313118,0.8777148, 2.3454129,1.8858072,9.5730795,-1.6251212,0.6279834,-0.0896331,0.005163 5,0.2073389,-2.131285,2.3307284,-0.9031993,-0.0907549,0.2826703,-0.450 3741,-0.3194225,0.1291749,0.3926676,2.0985369,-0.7398422,-0.4805588,-3 .4988837,2.0870478,-1.2463865,1.4874563,-0.3231674,-0.2160609,2.292556 5,-3.2759295,4.3452792,-1.0508152,1.7607428,1.3407824,0.7233391,-0.570 2048,0.8671245,-1.7536376,1.8914085,1.7521928|HyperPolar=34.442185,-0. 2939866,7.5947398,12.9047907,12.2151322,0.4311701,17.5373121,-0.547373 4,31.389513,18.618706|PG=C01 [X(C3H6O1S1)]|NImag=0||0.17080102,0.09504 514,0.15067411,-0.01242107,0.00737113,0.35021773,-0.06449406,-0.003592 13,-0.01453888,0.52752195,-0.00638251,-0.07991791,-0.03863849,0.036041 39,0.63339583,0.01095417,-0.01734586,-0.19654515,-0.07111204,-0.022002 09,0.43519702,-0.00727981,-0.00743815,-0.01254877,-0.16981770,0.012794 10,-0.02667526,0.42603226,-0.01199790,0.00356132,-0.00454541,0.0165226 3,-0.08687313,0.00169889,-0.05136216,0.56824613,-0.02701445,0.00790597 ,-0.04735497,-0.01853753,0.00337770,-0.06908295,0.02769107,0.04881552, 0.57724296,-0.02152105,-0.00703231,-0.00332360,-0.02731148,-0.02194347 ,0.01365573,-0.09811637,-0.03298722,0.03765615,0.51769083,-0.00948122, -0.00263932,-0.01042819,-0.00822751,0.00288993,-0.00540282,-0.02082435 ,-0.11205646,0.03429152,-0.01439732,0.54075205,-0.00718691,-0.00545166 ,-0.00169606,0.01180779,-0.00038805,0.00504157,0.02260150,0.02993176,- 0.09992063,-0.05899334,0.07885259,0.32438465,-0.07476057,-0.07318328,0 .04434354,-0.02176913,-0.01633464,0.02359938,0.01019030,0.00586244,-0. 01048691,-0.05318043,-0.00235037,-0.03560452,0.15426329,-0.06611440,-0 .08092889,0.05262605,-0.01320583,-0.00791928,0.01639013,0.00896742,-0. 00130772,0.00785504,-0.00303119,-0.03811300,0.00520126,0.08255319,0.11 738145,0.00344896,0.01768232,-0.05093007,0.02593143,0.02855003,-0.0291 3033,-0.00168207,0.00808608,-0.03418631,-0.02620297,0.01356857,-0.0769 2377,0.01029166,-0.07751114,0.21091925,0.00067629,0.00056467,0.0014717 2,-0.13550111,-0.11249004,0.05046291,-0.01414174,-0.02116775,0.0102460 8,-0.00421802,0.00039115,-0.00080548,-0.00003092,0.00029428,-0.0011909 3,0.14394756,0.00162792,0.00385940,0.00166731,-0.11484662,-0.20902978, 0.06559793,0.00341895,0.00248181,-0.00111307,0.00096601,0.00108706,-0. 00075146,0.00216281,0.00319380,-0.00094236,0.12318619,0.21651793,0.022 47718,0.02553479,-0.02370738,0.04509050,0.05898337,-0.07277601,-0.0057 0953,-0.00938591,0.00744665,-0.00367731,0.00059788,-0.00186665,0.00145 096,0.00168960,-0.00566321,-0.05632931,-0.07256231,0.09051970,0.003115 98,-0.00167723,0.00048159,-0.01493541,0.03461078,0.00509620,-0.0717540 2,0.07947562,0.00386338,0.00264011,-0.02045653,0.00049529,-0.00079489, -0.00065054,-0.00048181,0.00141556,-0.00014869,0.00071386,0.08513052,- 0.00039611,0.00131873,0.00050253,0.00042181,-0.00078651,-0.00103166,0. 07994333,-0.28923250,-0.02129828,0.00305592,-0.01730149,-0.00094878,-0 .00065440,-0.00085243,-0.00012200,0.00026602,0.00117501,0.00024870,-0. 08381269,0.31128459,-0.00021384,-0.00068919,0.00202434,-0.00327744,0.0 0910214,-0.00010016,0.00568048,-0.02283431,-0.05547295,-0.00450828,0.0 2002147,0.00093386,0.00098122,0.00095266,-0.00027790,0.00054880,-0.000 31935,0.00021968,-0.00925933,0.02114260,0.05360005,-0.00597736,0.00156 312,-0.00824253,0.00407746,-0.00998884,-0.02752002,-0.05020182,-0.0047 3500,-0.02455565,0.00107339,0.00350748,0.01816133,-0.00335005,-0.00243 460,0.00207460,-0.00032764,-0.00044462,0.00065045,0.00123847,0.0026830 8,0.01073113,0.05154261,-0.00106766,0.00090256,0.00045423,0.00108753,- 0.00094024,0.00214550,-0.00613261,-0.07404064,-0.07911482,0.00167113,0 .00366114,0.01875938,0.00009392,-0.00114665,0.00435115,-0.00002589,-0. 00002399,-0.00008228,-0.00440410,-0.00789959,-0.02975245,0.00925905,0. 07799787,-0.00117666,0.00129399,-0.00111829,0.00181277,-0.00270003,-0. 00687682,-0.02630306,-0.07751220,-0.28698988,-0.00161217,-0.00421865,- 0.01543824,-0.00020598,-0.00007587,-0.00093317,-0.00057236,0.00005023, -0.00008708,0.00007138,-0.00082756,-0.00075380,0.02790325,0.08272004,0 .31069266,-0.00331809,-0.00199474,-0.00047082,0.00065412,-0.00049217,- 0.00204725,-0.00057732,-0.01441778,-0.00642306,-0.05461664,-0.02993136 ,-0.00770860,-0.00361578,-0.01109285,-0.00823620,-0.00023477,0.0001524 1,0.00014657,-0.00117639,-0.00131358,0.00132248,0.00121776,0.00043096, -0.00026252,0.05652607,0.00062318,0.00126831,0.00142332,-0.00005027,-0 .00054425,0.00014562,-0.00009297,-0.01554932,-0.00533033,-0.02823005,- 0.28018623,-0.09422448,0.00145987,0.00628813,0.00239290,-0.00029093,0. 00002396,-0.00003622,-0.00255822,-0.00075638,0.00212003,0.00028722,0.0 0130212,0.00013455,0.03087994,0.29931095,-0.00144521,-0.00151124,-0.00 175483,0.00005474,0.00075715,-0.00147193,0.00222106,0.02204393,0.00704 673,-0.00591470,-0.10096646,-0.08051311,-0.00968920,-0.01399047,-0.012 24293,0.00016853,-0.00014985,0.00012926,0.00312616,0.00291347,-0.00176 763,-0.00056287,0.00013697,0.00146109,0.01205421,0.09821375,0.08994258 ,-0.00146233,-0.00087859,0.00140617,-0.00132175,-0.00184141,0.00019713 ,-0.01062586,0.00584868,0.00285940,-0.26316272,0.10079196,0.05812365,- 0.00819310,0.00376688,-0.00356129,-0.00066575,0.00011604,-0.00032448,0 .00106141,-0.00012410,-0.00051069,-0.00075712,-0.00055020,0.00046599,0 .00563951,-0.00165292,-0.00019317,0.27925126,-0.00070479,0.00003718,-0 .00049347,-0.00180053,-0.00206387,0.00281101,-0.01971447,0.00625469,0. 00409138,0.10183905,-0.09830299,-0.03076638,0.00013214,0.00116909,0.00 390570,-0.00077968,0.00006891,-0.00049881,-0.00042852,0.00144047,-0.00 006779,-0.00027999,-0.00017990,0.00059177,0.02741216,-0.01124166,-0.00 736391,-0.10556403,0.10274229,-0.00372169,-0.00129473,0.00242075,-0.00 037406,0.00201716,-0.00619681,0.01967491,-0.00733605,-0.00229559,0.052 31636,-0.02632140,-0.05382829,-0.02090606,0.00975863,-0.00400207,0.000 78418,-0.00002819,0.00080301,-0.00078805,-0.00028540,0.00125317,0.0004 8877,0.00023256,-0.00056378,0.01138810,-0.00463941,-0.00107112,-0.0587 3826,0.02786492,0.06323768,0.00421996,-0.00137651,0.00384264,-0.097102 89,0.08602682,0.02338904,-0.01370792,0.02895842,0.00470153,0.00072237, 0.00097808,-0.00089070,0.00124127,0.00094763,-0.00039136,0.00908053,-0 .01619040,-0.00448890,-0.00594134,-0.00006929,-0.00149452,0.00146429,- 0.00036213,-0.00012064,-0.00049846,-0.00037486,0.00018046,0.00023645,- 0.00011134,-0.00012420,0.10028575,-0.00115165,0.00186450,-0.00993901,0 .08764954,-0.24821081,-0.04300664,0.00044091,-0.00148418,0.00051937,0. 00008945,0.00020933,-0.00021416,0.00025832,0.00223550,0.00003876,0.010 05197,-0.01935410,-0.00448880,0.00005012,0.00161011,0.00032420,0.00058 308,0.00036733,0.00054373,0.00036699,0.00008437,-0.00008335,0.00008768 ,0.00007579,0.00003189,-0.09842642,0.26260215,0.01629952,-0.03349552,- 0.03155607,0.02314273,-0.03905889,-0.05805844,-0.00495034,0.01103770,0 .00356693,0.00060413,0.00000549,-0.00017333,-0.00377408,-0.00289589,0. 00337051,-0.00478413,0.00855113,0.00498202,-0.00331867,-0.00029363,0.0 0034134,0.00087156,0.00014972,0.00060730,0.00023709,-0.00019972,0.0002 4188,0.00027555,-0.00007440,0.00024304,-0.02460335,0.05627402,0.076434 81||-0.00000277,0.00000408,0.00000667,-0.00000322,0.00000041,0.0000046 2,0.00000533,-0.00000108,-0.00000410,0.00000402,-0.00000168,0.00000155 ,-0.00001518,0.00000056,-0.00000096,0.00000286,0.00000066,0.00000619,0 .00000277,0.00000017,-0.00000449,0.00000749,-0.00000293,-0.00000315,-0 .00000006,-0.00000113,-0.00000480,-0.00000270,0.00000126,-0.00000947,0 .00000146,-0.00000031,0.00000795|||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 20 minutes 56.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:02:11 2010.