Entering Gaussian System, Link 0=g03 Input=c00041.gjf Output=c00041.log Initial command: l1.exe .\gxx.inp c00041.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2168. 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 19-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; -------------- m-Nitroaniline -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87345 -2.06486 -0.02497 C 0.51884 -2.0725 -0.00654 C -1.59051 -0.85207 -0.02937 H 1.04603 -3.02208 -0.00206 C 1.24491 -0.88177 0.00829 C -0.86894 0.35149 -0.01333 H 2.32637 -0.86099 0.02373 C 0.52067 0.30768 0.00411 H -1.41978 -3.00506 -0.0418 N -2.9792 -0.84474 -0.10632 H -3.44448 -1.67745 0.23065 H -3.43352 0.00246 0.20912 H -1.37044 1.31215 -0.01836 N 1.25506 1.5861 0.02465 O 0.59716 2.62725 0.03262 O 2.48479 1.53945 0.03504 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 6 0 -0.873452 -2.064865 -0.024970 2 6 0 0.518838 -2.072498 -0.006536 3 6 0 -1.590506 -0.852066 -0.029368 4 1 0 1.046033 -3.022077 -0.002064 5 6 0 1.244909 -0.881769 0.008287 6 6 0 -0.868942 0.351491 -0.013335 7 1 0 2.326367 -0.860994 0.023730 8 6 0 0.520675 0.307682 0.004110 9 1 0 -1.419777 -3.005057 -0.041804 10 7 0 -2.979195 -0.844739 -0.106317 11 1 0 -3.444476 -1.677449 0.230652 12 1 0 -3.433516 0.002462 0.209120 13 1 0 -1.370439 1.312153 -0.018358 14 7 0 1.255061 1.586100 0.024646 15 8 0 0.597162 2.627253 0.032620 16 8 0 2.484790 1.539446 0.035042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392433 0.000000 3 C 1.408924 2.437069 0.000000 4 H 2.145041 1.086119 3.414825 0.000000 5 C 2.426577 1.394716 2.835821 2.149553 0.000000 6 C 2.416388 2.793153 1.403375 3.879203 2.447400 7 H 3.419140 2.176194 3.917243 2.512011 1.081768 8 C 2.751984 2.380204 2.408987 3.370955 1.392597 9 H 1.087527 2.151543 2.159786 2.466188 3.407552 10 N 2.435052 3.708582 1.390839 4.577568 4.225821 11 H 2.612585 3.990010 2.045989 4.693277 4.761606 12 H 3.298873 4.469124 2.045429 5.409139 4.765486 13 H 3.413398 3.876256 2.175407 4.962373 3.413803 14 N 4.226414 3.732069 3.747643 4.612993 2.467945 15 O 4.917519 4.700567 4.110401 5.667241 3.568390 16 O 4.926708 4.112522 4.725623 4.783189 2.720350 6 7 8 9 10 6 C 0.000000 7 H 3.417821 0.000000 8 C 1.390417 2.150980 0.000000 9 H 3.401565 4.316815 3.839492 0.000000 10 N 2.427505 5.307181 3.686375 2.665131 0.000000 11 H 3.287781 5.831985 4.440100 2.436429 1.011652 12 H 2.597758 5.827193 3.971248 3.628124 1.011760 13 H 1.083695 4.288440 2.141442 4.317555 2.692214 14 N 2.457049 2.671324 1.474482 5.313934 4.884164 15 O 2.707520 3.893341 2.321007 5.983018 4.986418 16 O 3.558243 2.405689 2.318609 5.991999 5.963175 11 12 13 14 15 11 H 0.000000 12 H 1.680085 0.000000 13 H 3.647102 2.454245 0.000000 14 N 5.725281 4.952241 2.640103 0.000000 15 O 5.908005 4.813215 2.367180 1.231623 0.000000 16 O 6.748546 6.117104 3.862292 1.230658 2.178639 16 16 O 0.000000 Stoichiometry C6H6N2O2 Framework group C1[X(C6H6N2O2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039459 0.931567 -0.000626 2 6 0 1.018295 1.878172 0.005164 3 6 0 1.748362 -0.446937 -0.008097 4 1 0 1.271431 2.934357 0.012355 5 6 0 -0.321682 1.491271 0.003919 6 6 0 0.403022 -0.846339 -0.008192 7 1 0 -1.132929 2.206863 0.009329 8 6 0 -0.591711 0.125122 -0.003080 9 1 0 3.077677 1.255293 -0.005019 10 7 0 2.767786 -1.390902 -0.072429 11 1 0 3.669365 -1.091509 0.275364 12 1 0 2.526264 -2.322275 0.240414 13 1 0 0.123465 -1.893324 -0.016256 14 7 0 -1.997146 -0.320788 0.000616 15 8 0 -2.215991 -1.532798 0.006337 16 8 0 -2.872037 0.544709 0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7023628 0.9867681 0.7232437 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.854018463956 1.760406475104 -0.001183894725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.854018463956 1.760406475104 -0.001183894725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.854018463956 1.760406475104 -0.001183894725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.854018463956 1.760406475104 -0.001183894725 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.924299075787 3.549231218045 0.009757630752 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.924299075787 3.549231218045 0.009757630752 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.924299075787 3.549231218045 0.009757630752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.924299075787 3.549231218045 0.009757630752 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.303925746717 -0.844588325538 -0.015301585403 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 3.303925746717 -0.844588325538 -0.015301585403 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 3.303925746717 -0.844588325538 -0.015301585403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.303925746717 -0.844588325538 -0.015301585403 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.402656513886 5.545130831706 0.023347057351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.402656513886 5.545130831706 0.023347057351 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.607891541456 2.818094293790 0.007405538501 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 C5 Shell 16 SP 3 bf 49 - 52 -0.607891541456 2.818094293790 0.007405538501 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 C5 Shell 17 SP 1 bf 53 - 56 -0.607891541456 2.818094293790 0.007405538501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.607891541456 2.818094293790 0.007405538501 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 0.761601739443 -1.599349531389 -0.015481531504 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 C6 Shell 20 SP 3 bf 64 - 67 0.761601739443 -1.599349531389 -0.015481531504 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 C6 Shell 21 SP 1 bf 68 - 71 0.761601739443 -1.599349531389 -0.015481531504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 0.761601739443 -1.599349531389 -0.015481531504 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.140924864090 4.170367147344 0.017628648368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.140924864090 4.170367147344 0.017628648368 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -1.118171878036 0.236447018229 -0.005821289862 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 C8 Shell 26 SP 3 bf 81 - 84 -1.118171878036 0.236447018229 -0.005821289862 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 C8 Shell 27 SP 1 bf 85 - 88 -1.118171878036 0.236447018229 -0.005821289862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -1.118171878036 0.236447018229 -0.005821289862 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.815967243520 2.372159551417 -0.009485414195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.815967243520 2.372159551417 -0.009485414195 0.1612777588D+00 0.1000000000D+01 Atom N10 Shell 31 S 6 bf 97 - 97 5.230357555627 -2.628423482893 -0.136870830907 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N10 Shell 32 SP 3 bf 98 - 101 5.230357555627 -2.628423482893 -0.136870830907 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N10 Shell 33 SP 1 bf 102 - 105 5.230357555627 -2.628423482893 -0.136870830907 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 34 D 1 bf 106 - 111 5.230357555627 -2.628423482893 -0.136870830907 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 6.934094017971 -2.062652624589 0.520362092405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 6.934094017971 -2.062652624589 0.520362092405 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.773946706168 -4.388462879806 0.454316034411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.773946706168 -4.388462879806 0.454316034411 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.233314746632 -3.577863744388 -0.030719992284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.233314746632 -3.577863744388 -0.030719992284 0.1612777588D+00 0.1000000000D+01 Atom N14 Shell 41 S 6 bf 118 - 118 -3.774059866108 -0.606201651887 0.001164433226 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N14 Shell 42 SP 3 bf 119 - 122 -3.774059866108 -0.606201651887 0.001164433226 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N14 Shell 43 SP 1 bf 123 - 126 -3.774059866108 -0.606201651887 0.001164433226 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N14 Shell 44 D 1 bf 127 - 132 -3.774059866108 -0.606201651887 0.001164433226 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 45 S 6 bf 133 - 133 -4.187615504375 -2.896568893497 0.011976080110 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 O15 Shell 46 SP 3 bf 134 - 137 -4.187615504375 -2.896568893497 0.011976080110 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 O15 Shell 47 SP 1 bf 138 - 141 -4.187615504375 -2.896568893497 0.011976080110 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 48 D 1 bf 142 - 147 -4.187615504375 -2.896568893497 0.011976080110 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 49 S 6 bf 148 - 148 -5.427362974273 1.029350240037 0.000304813784 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 O16 Shell 50 SP 3 bf 149 - 152 -5.427362974273 1.029350240037 0.000304813784 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 O16 Shell 51 SP 1 bf 153 - 156 -5.427362974273 1.029350240037 0.000304813784 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 52 D 1 bf 157 - 162 -5.427362974273 1.029350240037 0.000304813784 0.8000000000D+00 0.1000000000D+01 There are 162 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -492.104981468 A.U. after 16 cycles Convg = 0.5158D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 42 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 81.47 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17513 -19.17503 -14.56588 -14.36134 -10.25372 Alpha occ. eigenvalues -- -10.24805 -10.21143 -10.20948 -10.20896 -10.20483 Alpha occ. eigenvalues -- -1.21770 -1.04472 -0.94041 -0.87181 -0.79608 Alpha occ. eigenvalues -- -0.75353 -0.69841 -0.62808 -0.59845 -0.55705 Alpha occ. eigenvalues -- -0.53441 -0.52502 -0.50618 -0.49977 -0.48927 Alpha occ. eigenvalues -- -0.45036 -0.44646 -0.40295 -0.39054 -0.37517 Alpha occ. eigenvalues -- -0.33175 -0.30379 -0.30163 -0.28481 -0.27481 Alpha occ. eigenvalues -- -0.22529 Alpha virt. eigenvalues -- -0.08238 -0.01009 0.01312 0.06414 0.08755 Alpha virt. eigenvalues -- 0.10498 0.15001 0.15455 0.15872 0.18433 Alpha virt. eigenvalues -- 0.19678 0.24134 0.27583 0.28623 0.29326 Alpha virt. eigenvalues -- 0.32084 0.35839 0.39670 0.45149 0.48065 Alpha virt. eigenvalues -- 0.50238 0.51813 0.55589 0.56509 0.57083 Alpha virt. eigenvalues -- 0.57928 0.58770 0.59519 0.60639 0.62922 Alpha virt. eigenvalues -- 0.64341 0.65262 0.68436 0.71486 0.73168 Alpha virt. eigenvalues -- 0.75883 0.77272 0.79399 0.81129 0.81583 Alpha virt. eigenvalues -- 0.83320 0.84490 0.86525 0.87934 0.88824 Alpha virt. eigenvalues -- 0.92942 0.94916 0.95518 0.96545 0.98621 Alpha virt. eigenvalues -- 1.00419 1.01151 1.04447 1.07830 1.09679 Alpha virt. eigenvalues -- 1.13325 1.16736 1.19476 1.23368 1.28013 Alpha virt. eigenvalues -- 1.28920 1.30599 1.35613 1.36580 1.39440 Alpha virt. eigenvalues -- 1.43777 1.45188 1.46571 1.46996 1.49150 Alpha virt. eigenvalues -- 1.56791 1.69242 1.71730 1.73306 1.75643 Alpha virt. eigenvalues -- 1.76432 1.80484 1.81234 1.86422 1.87710 Alpha virt. eigenvalues -- 1.88862 1.92191 1.92580 1.94908 1.95662 Alpha virt. eigenvalues -- 2.01441 2.05665 2.07244 2.09846 2.13810 Alpha virt. eigenvalues -- 2.13989 2.17944 2.18987 2.22452 2.25814 Alpha virt. eigenvalues -- 2.28185 2.39024 2.41900 2.43026 2.44438 Alpha virt. eigenvalues -- 2.52473 2.55412 2.60011 2.61459 2.63016 Alpha virt. eigenvalues -- 2.71243 2.71440 2.76318 2.78417 2.85909 Alpha virt. eigenvalues -- 2.89466 2.92018 2.98590 3.06937 3.18294 Alpha virt. eigenvalues -- 3.41513 3.72210 3.81916 3.91583 3.97815 Alpha virt. eigenvalues -- 4.07199 4.10610 4.12821 4.32738 4.37998 Alpha virt. eigenvalues -- 4.70082 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17513 -19.17503 -14.56588 -14.36134 -10.25372 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00534 2 2S 0.00000 0.00002 -0.00001 0.00003 -0.00049 3 2PX 0.00000 0.00000 0.00000 0.00001 0.00015 4 2PY -0.00001 0.00002 0.00000 0.00001 0.00026 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00003 -0.00033 0.00014 0.00044 0.01053 7 3PX -0.00010 -0.00033 -0.00019 -0.00044 -0.00526 8 3PY -0.00053 0.00053 -0.00001 -0.00001 -0.00319 9 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 10 4XX 0.00000 0.00001 0.00000 -0.00001 -0.00025 11 4YY 0.00000 -0.00002 -0.00001 -0.00007 -0.00046 12 4ZZ 0.00001 0.00001 0.00000 -0.00001 -0.00031 13 4XY 0.00002 0.00000 0.00000 0.00004 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00001 0.00000 0.00000 0.00007 17 2S 0.00006 0.00006 0.00002 0.00001 0.00016 18 2PX -0.00003 0.00000 0.00001 0.00000 -0.00007 19 2PY 0.00001 -0.00001 0.00001 0.00001 0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00066 -0.00045 -0.00061 -0.00039 -0.00588 22 3PX 0.00093 -0.00017 0.00019 -0.00002 0.00091 23 3PY -0.00032 0.00036 0.00017 0.00019 0.00303 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 25 4XX -0.00002 0.00000 0.00001 0.00002 0.00003 26 4YY 0.00001 0.00000 0.00000 -0.00001 0.00006 27 4ZZ 0.00004 0.00003 0.00000 0.00000 0.00004 28 4XY -0.00001 -0.00001 0.00000 -0.00001 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00000 0.00003 0.99287 32 2S 0.00007 0.00007 0.00003 0.00024 0.04943 33 2PX -0.00001 -0.00003 0.00001 0.00020 0.00020 34 2PY 0.00002 -0.00004 -0.00001 -0.00018 -0.00022 35 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00007 36 3S -0.00037 -0.00061 -0.00065 -0.00069 -0.01988 37 3PX 0.00034 0.00090 0.00036 0.00033 0.00675 38 3PY -0.00066 0.00097 0.00006 -0.00031 -0.00580 39 3PZ -0.00001 0.00000 0.00000 0.00012 -0.00003 40 4XX 0.00000 -0.00001 0.00000 0.00006 -0.00892 41 4YY 0.00001 0.00002 0.00001 0.00006 -0.00894 42 4ZZ 0.00003 0.00004 0.00001 -0.00001 -0.00938 43 4XY -0.00001 -0.00003 0.00001 -0.00002 -0.00021 44 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 46 4 H 1S 0.00004 0.00000 0.00001 0.00000 -0.00007 47 2S 0.00006 -0.00011 -0.00003 -0.00003 -0.00058 48 5 C 1S 0.00001 0.00001 0.00000 0.00000 -0.00012 49 2S 0.00009 0.00002 0.00004 0.00000 -0.00027 50 2PX -0.00003 -0.00004 -0.00002 0.00000 -0.00002 51 2PY 0.00000 -0.00005 0.00000 0.00000 0.00005 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00167 0.00116 0.00055 0.00015 0.00405 54 3PX 0.00083 -0.00035 0.00056 0.00007 0.00255 55 3PY 0.00217 -0.00044 -0.00012 -0.00007 -0.00150 56 3PZ 0.00002 0.00000 0.00000 0.00001 -0.00001 57 4XX 0.00005 0.00001 -0.00003 0.00000 0.00000 58 4YY -0.00011 0.00002 -0.00005 -0.00001 -0.00002 59 4ZZ 0.00004 0.00003 0.00000 0.00000 -0.00010 60 4XY 0.00001 0.00002 -0.00003 0.00000 0.00001 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00001 0.00000 0.00000 0.00548 64 2S 0.00000 0.00008 0.00003 0.00003 -0.00057 65 2PX -0.00006 -0.00003 -0.00002 -0.00001 -0.00031 66 2PY 0.00002 -0.00001 -0.00001 -0.00001 -0.00016 67 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 68 3S 0.00154 -0.00138 0.00060 0.00045 0.01199 69 3PX -0.00068 0.00208 0.00051 -0.00003 0.00276 70 3PY 0.00048 -0.00140 0.00039 0.00043 0.00573 71 3PZ 0.00001 -0.00001 0.00000 -0.00001 0.00002 72 4XX 0.00003 0.00001 -0.00006 -0.00007 -0.00043 73 4YY 0.00001 -0.00007 -0.00002 0.00000 -0.00026 74 4ZZ 0.00002 0.00004 0.00000 -0.00001 -0.00033 75 4XY -0.00002 0.00008 0.00002 0.00003 0.00002 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 7 H 1S 0.00012 -0.00001 0.00004 0.00000 0.00010 79 2S -0.00069 -0.00008 0.00015 0.00002 0.00079 80 8 C 1S -0.00002 -0.00002 0.00001 0.00000 0.00036 81 2S 0.00001 0.00000 0.00004 0.00001 0.00017 82 2PX 0.00003 0.00001 -0.00026 -0.00001 -0.00005 83 2PY -0.00003 0.00005 -0.00008 0.00000 -0.00001 84 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 85 3S 0.00065 0.00103 -0.00068 -0.00045 -0.00605 86 3PX 0.00013 0.00216 -0.00043 -0.00012 -0.00295 87 3PY 0.00346 -0.00246 -0.00019 0.00007 0.00054 88 3PZ 0.00001 -0.00001 0.00000 -0.00002 0.00000 89 4XX -0.00019 -0.00013 0.00029 -0.00001 0.00003 90 4YY 0.00002 -0.00005 0.00007 0.00002 0.00003 91 4ZZ -0.00003 -0.00004 0.00000 0.00000 0.00003 92 4XY 0.00001 -0.00012 0.00009 -0.00001 -0.00002 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00003 0.00003 0.00001 0.00002 0.00011 96 2S 0.00008 0.00007 0.00005 0.00015 0.00149 97 10 N 1S 0.00001 0.00001 0.00000 0.99265 -0.00008 98 2S 0.00004 0.00003 0.00000 0.03481 0.00027 99 2PX 0.00000 -0.00002 0.00000 -0.00012 0.00022 100 2PY 0.00001 0.00000 0.00000 0.00009 -0.00019 101 2PZ 0.00000 0.00000 0.00000 0.00077 -0.00002 102 3S -0.00040 -0.00007 0.00001 0.00383 -0.00228 103 3PX 0.00011 -0.00001 -0.00003 0.00016 0.00100 104 3PY -0.00013 -0.00012 -0.00003 -0.00014 -0.00107 105 3PZ -0.00001 0.00000 0.00000 -0.00025 -0.00012 106 4XX 0.00001 0.00003 0.00000 -0.00832 -0.00035 107 4YY 0.00001 -0.00001 0.00000 -0.00831 -0.00031 108 4ZZ 0.00002 0.00004 0.00000 -0.00833 0.00020 109 4XY 0.00001 0.00000 0.00000 0.00004 0.00042 110 4XZ 0.00000 0.00000 0.00000 0.00002 0.00003 111 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 112 11 H 1S 0.00002 0.00000 0.00000 0.00029 0.00008 113 2S -0.00003 0.00000 0.00000 -0.00050 -0.00014 114 12 H 1S 0.00000 0.00000 0.00000 0.00029 0.00005 115 2S -0.00002 -0.00004 -0.00002 -0.00050 -0.00017 116 13 H 1S -0.00002 0.00011 0.00004 0.00002 0.00010 117 2S 0.00006 -0.00074 0.00014 0.00016 0.00145 118 14 N 1S 0.00004 0.00005 0.99283 0.00000 -0.00002 119 2S 0.00041 0.00048 0.03440 -0.00001 -0.00006 120 2PX -0.00017 -0.00008 -0.00048 0.00000 -0.00003 121 2PY 0.00015 -0.00020 -0.00015 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00228 -0.00270 0.00288 0.00006 -0.00046 124 3PX 0.00301 0.00079 0.00029 0.00006 0.00065 125 3PY -0.00355 0.00421 0.00010 -0.00001 -0.00059 126 3PZ 0.00000 -0.00002 0.00000 0.00001 0.00000 127 4XX -0.00029 0.00021 -0.00816 0.00000 -0.00003 128 4YY -0.00031 -0.00088 -0.00791 -0.00001 -0.00008 129 4ZZ 0.00010 0.00011 -0.00810 -0.00001 -0.00005 130 4XY 0.00066 -0.00012 -0.00010 0.00000 0.00003 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 133 15 O 1S -0.06610 0.99059 -0.00003 0.00000 -0.00002 134 2S -0.00160 0.02572 0.00023 0.00000 -0.00007 135 2PX 0.00001 0.00023 0.00003 0.00000 -0.00003 136 2PY -0.00010 0.00135 0.00020 0.00000 -0.00001 137 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3S -0.00209 0.01394 -0.00017 -0.00002 0.00010 139 3PX -0.00042 0.00053 -0.00003 -0.00002 0.00000 140 3PY -0.00043 0.00203 0.00008 0.00000 0.00004 141 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4XX 0.00060 -0.00797 0.00007 0.00000 -0.00003 143 4YY 0.00050 -0.00739 -0.00008 0.00000 -0.00003 144 4ZZ 0.00057 -0.00805 0.00008 0.00000 -0.00009 145 4XY 0.00006 0.00016 -0.00006 0.00000 -0.00002 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.99059 0.06615 -0.00003 0.00000 -0.00002 149 2S 0.02572 0.00183 0.00023 0.00000 -0.00009 150 2PX 0.00097 0.00008 0.00014 0.00000 0.00001 151 2PY -0.00098 -0.00004 -0.00015 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.01403 -0.00022 -0.00018 0.00002 0.00080 154 3PX 0.00164 -0.00037 0.00001 0.00000 0.00018 155 3PY -0.00138 -0.00007 -0.00009 -0.00001 -0.00028 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX -0.00766 -0.00040 -0.00003 0.00000 -0.00004 158 4YY -0.00769 -0.00054 0.00002 0.00000 -0.00002 159 4ZZ -0.00804 -0.00051 0.00008 0.00000 -0.00007 160 4XY -0.00037 -0.00002 0.00010 0.00000 -0.00004 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.24805 -10.21143 -10.20948 -10.20896 -10.20483 1 1 C 1S -0.00015 0.14347 0.98238 0.00144 0.00263 2 2S -0.00027 0.00653 0.04948 0.00013 0.00031 3 2PX 0.00006 0.00027 -0.00028 0.00001 0.00002 4 2PY 0.00002 -0.00022 -0.00014 0.00004 -0.00003 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S 0.00347 0.00623 -0.02120 -0.00372 -0.00533 7 3PX -0.00242 -0.00359 0.00549 0.00243 0.00296 8 3PY -0.00040 0.00027 0.00189 0.00038 0.00080 9 3PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 10 4XX -0.00001 -0.00164 -0.00915 0.00003 0.00006 11 4YY 0.00000 -0.00169 -0.00902 0.00008 0.00002 12 4ZZ -0.00011 -0.00160 -0.00938 0.00001 0.00004 13 4XY -0.00001 0.00011 -0.00008 0.00002 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00007 0.98147 -0.14372 0.00117 -0.04217 17 2S 0.00009 0.04911 -0.00789 -0.00014 -0.00279 18 2PX 0.00007 -0.00006 -0.00020 0.00001 0.00030 19 2PY 0.00004 -0.00024 0.00031 0.00002 0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00498 -0.01773 0.01214 0.00385 0.01034 22 3PX 0.00062 0.00116 0.00006 -0.00043 -0.00244 23 3PY 0.00232 0.00421 -0.00535 -0.00199 -0.00433 24 3PZ 0.00001 0.00002 -0.00002 -0.00001 -0.00002 25 4XX 0.00006 -0.00909 0.00095 -0.00001 -0.00006 26 4YY 0.00005 -0.00921 0.00107 -0.00003 0.00016 27 4ZZ 0.00002 -0.00943 0.00116 -0.00009 0.00019 28 4XY 0.00005 -0.00003 0.00012 -0.00001 -0.00004 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 -0.00033 -0.00083 -0.00576 -0.00600 0.00001 32 2S 0.00012 -0.00002 -0.00092 -0.00095 -0.00024 33 2PX 0.00004 0.00000 -0.00007 0.00035 0.00003 34 2PY -0.00002 -0.00008 -0.00035 0.00007 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00530 -0.00279 0.00967 0.00916 0.00403 37 3PX 0.00226 0.00070 -0.00200 -0.00518 -0.00207 38 3PY -0.00073 -0.00109 0.00489 0.00151 0.00216 39 3PZ 0.00000 0.00000 0.00006 0.00005 0.00004 40 4XX 0.00006 -0.00001 -0.00027 -0.00040 -0.00004 41 4YY 0.00001 0.00000 -0.00043 -0.00028 -0.00002 42 4ZZ 0.00004 0.00001 -0.00017 -0.00017 -0.00009 43 4XY 0.00002 0.00000 -0.00010 -0.00009 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 H 1S -0.00004 -0.00047 0.00012 0.00004 0.00008 47 2S -0.00034 0.00094 0.00076 0.00046 0.00086 48 5 C 1S 0.00621 0.04087 -0.00854 -0.00064 0.99191 49 2S -0.00042 0.00138 -0.00017 0.00004 0.05001 50 2PX -0.00001 -0.00036 0.00002 -0.00001 0.00027 51 2PY 0.00031 -0.00007 0.00000 0.00002 -0.00039 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00921 0.00810 -0.00616 -0.00336 -0.02096 54 3PX 0.00307 0.00355 -0.00287 -0.00206 -0.00401 55 3PY -0.00422 -0.00165 0.00223 0.00142 0.00436 56 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00002 57 4XX -0.00032 -0.00075 0.00022 0.00005 -0.00921 58 4YY -0.00038 -0.00065 0.00014 0.00010 -0.00921 59 4ZZ -0.00031 -0.00061 0.00017 0.00003 -0.00951 60 4XY -0.00015 -0.00010 0.00002 0.00002 0.00006 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00698 -0.00140 -0.00123 0.99276 0.00070 64 2S -0.00044 -0.00021 0.00003 0.05013 0.00013 65 2PX 0.00019 0.00000 -0.00002 0.00008 -0.00001 66 2PY -0.00027 -0.00005 -0.00001 0.00043 -0.00001 67 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 3S 0.01023 0.00140 -0.00415 -0.02145 -0.00373 69 3PX 0.00040 0.00054 -0.00062 -0.00124 -0.00083 70 3PY 0.00517 0.00127 -0.00291 -0.00572 -0.00262 71 3PZ 0.00003 0.00000 -0.00002 -0.00004 -0.00002 72 4XX -0.00045 0.00001 0.00012 -0.00920 0.00007 73 4YY -0.00027 0.00001 0.00005 -0.00931 0.00006 74 4ZZ -0.00033 -0.00004 0.00005 -0.00954 0.00003 75 4XY 0.00009 0.00001 0.00003 -0.00004 -0.00004 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00010 0.00001 -0.00010 -0.00008 -0.00047 79 2S 0.00120 0.00076 -0.00078 -0.00060 0.00061 80 8 C 1S 0.99277 -0.00028 0.00012 -0.00749 -0.00670 81 2S 0.04956 0.00001 -0.00024 -0.00104 -0.00098 82 2PX -0.00049 -0.00004 -0.00004 -0.00031 -0.00009 83 2PY -0.00022 -0.00001 -0.00001 0.00026 -0.00039 84 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 85 3S -0.01763 -0.00328 0.00466 0.00981 0.01022 86 3PX -0.00701 -0.00080 0.00280 0.00495 0.00308 87 3PY -0.00194 -0.00139 0.00124 -0.00142 0.00378 88 3PZ -0.00002 0.00000 0.00000 0.00000 0.00002 89 4XX -0.00899 0.00003 -0.00005 -0.00026 -0.00020 90 4YY -0.00910 0.00005 0.00000 -0.00035 -0.00044 91 4ZZ -0.00953 0.00001 -0.00009 -0.00015 -0.00015 92 4XY 0.00005 0.00001 -0.00001 0.00011 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00009 -0.00003 -0.00047 -0.00009 -0.00009 96 2S 0.00064 0.00088 0.00069 -0.00050 -0.00061 97 10 N 1S -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 98 2S -0.00008 -0.00006 -0.00010 -0.00012 -0.00007 99 2PX 0.00002 -0.00001 0.00000 -0.00002 0.00000 100 2PY 0.00000 -0.00002 0.00001 0.00000 0.00001 101 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 102 3S 0.00015 0.00006 0.00093 0.00108 0.00108 103 3PX -0.00040 0.00004 -0.00044 -0.00005 -0.00032 104 3PY -0.00004 0.00029 0.00002 0.00052 0.00019 105 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00003 106 4XX 0.00001 -0.00003 0.00004 0.00004 -0.00002 107 4YY -0.00005 0.00002 0.00004 0.00004 -0.00003 108 4ZZ -0.00007 -0.00004 -0.00004 -0.00004 -0.00003 109 4XY -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 110 4XZ -0.00001 0.00001 -0.00002 0.00001 -0.00001 111 4YZ -0.00002 0.00001 0.00000 0.00002 0.00000 112 11 H 1S 0.00002 -0.00006 0.00001 -0.00005 0.00000 113 2S 0.00007 0.00002 0.00012 0.00008 0.00004 114 12 H 1S -0.00006 0.00003 -0.00004 0.00002 -0.00003 115 2S 0.00002 0.00006 0.00009 0.00011 0.00002 116 13 H 1S 0.00008 0.00007 -0.00011 -0.00046 -0.00009 117 2S 0.00108 0.00042 -0.00070 0.00068 -0.00067 118 14 N 1S -0.00005 -0.00002 -0.00002 0.00000 0.00000 119 2S 0.00030 -0.00006 -0.00008 -0.00008 -0.00005 120 2PX -0.00005 0.00000 0.00000 0.00001 0.00002 121 2PY -0.00001 -0.00002 0.00001 0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00081 -0.00004 0.00108 0.00047 0.00018 124 3PX -0.00245 0.00013 0.00035 -0.00009 0.00018 125 3PY -0.00099 0.00069 -0.00016 0.00073 -0.00052 126 3PZ 0.00002 0.00000 0.00000 -0.00001 0.00000 127 4XX -0.00066 -0.00002 -0.00002 0.00008 0.00005 128 4YY -0.00016 -0.00006 -0.00001 -0.00001 0.00004 129 4ZZ 0.00014 -0.00004 -0.00004 -0.00002 -0.00001 130 4XY -0.00019 0.00001 0.00000 -0.00002 0.00005 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00004 -0.00001 0.00000 -0.00001 -0.00001 134 2S 0.00012 -0.00006 0.00001 -0.00007 -0.00004 135 2PX -0.00005 0.00001 0.00000 0.00000 -0.00002 136 2PY 0.00004 0.00001 -0.00001 -0.00001 -0.00001 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00117 0.00055 -0.00021 0.00051 0.00000 139 3PX 0.00049 -0.00001 -0.00003 0.00006 0.00011 140 3PY -0.00037 0.00023 -0.00010 0.00024 -0.00006 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00019 -0.00004 0.00001 -0.00003 -0.00001 143 4YY 0.00013 0.00000 -0.00001 -0.00001 -0.00006 144 4ZZ 0.00007 -0.00004 0.00001 -0.00003 -0.00003 145 4XY 0.00016 0.00000 -0.00001 0.00004 0.00003 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00004 -0.00001 0.00000 -0.00001 -0.00001 149 2S 0.00010 -0.00005 0.00000 -0.00003 -0.00007 150 2PX -0.00001 -0.00002 0.00001 -0.00002 -0.00001 151 2PY -0.00006 -0.00001 0.00001 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00094 0.00001 0.00006 -0.00014 0.00047 154 3PX 0.00025 0.00000 -0.00001 0.00001 0.00019 155 3PY 0.00051 0.00002 -0.00002 0.00014 -0.00012 156 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00030 -0.00003 0.00000 0.00000 0.00000 158 4YY 0.00002 -0.00002 0.00000 -0.00006 -0.00006 159 4ZZ 0.00007 -0.00007 0.00001 -0.00003 -0.00004 160 4XY -0.00003 0.00001 0.00000 0.00003 -0.00002 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.21770 -1.04472 -0.94041 -0.87181 -0.79608 1 1 C 1S -0.00009 -0.00006 -0.04643 -0.05551 -0.11731 2 2S 0.00101 0.00019 0.08928 0.10577 0.22858 3 2PX -0.00087 -0.00001 -0.01082 -0.05078 -0.05046 4 2PY -0.00031 -0.00012 -0.04056 0.00816 0.01498 5 2PZ -0.00001 0.00001 -0.00011 0.00011 0.00017 6 3S 0.00288 -0.00121 0.02620 0.06559 0.16038 7 3PX -0.00264 -0.00186 0.02508 -0.00583 0.00230 8 3PY 0.00036 0.00862 -0.01156 0.00457 0.00373 9 3PZ 0.00014 0.00001 0.00022 -0.00024 0.00022 10 4XX 0.00030 0.00008 -0.00073 0.00359 0.00365 11 4YY -0.00005 -0.00008 0.00584 -0.00026 0.00127 12 4ZZ 0.00027 0.00001 -0.00527 -0.00636 -0.01215 13 4XY 0.00019 -0.00014 0.00033 -0.00052 -0.00231 14 4XZ -0.00001 0.00000 0.00001 -0.00001 -0.00002 15 4YZ -0.00001 0.00000 0.00003 0.00008 0.00010 16 2 C 1S -0.00015 0.00051 -0.02185 -0.07805 -0.10695 17 2S 0.00255 -0.00101 0.04140 0.14958 0.20846 18 2PX -0.00125 0.00123 0.00284 -0.02569 0.03636 19 2PY -0.00115 0.00006 -0.02006 -0.04703 -0.04748 20 2PZ -0.00001 0.00000 -0.00004 -0.00014 -0.00011 21 3S 0.00333 0.00124 0.04577 0.09993 0.14831 22 3PX 0.00032 -0.00932 0.00638 -0.00685 0.00674 23 3PY 0.00450 0.00558 -0.00805 -0.00857 -0.00337 24 3PZ -0.00001 0.00007 -0.00025 0.00017 0.00006 25 4XX -0.00016 -0.00020 0.00077 0.00329 0.00050 26 4YY 0.00010 -0.00004 0.00139 0.00197 0.00363 27 4ZZ 0.00057 0.00002 -0.00256 -0.00889 -0.01129 28 4XY -0.00006 -0.00002 -0.00095 0.00173 -0.00418 29 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 30 4YZ 0.00000 0.00000 0.00003 0.00005 0.00010 31 3 C 1S -0.00019 -0.00080 -0.11654 -0.02259 -0.04122 32 2S 0.00233 0.00145 0.23008 0.04301 0.08205 33 2PX -0.00165 -0.00098 0.06125 -0.08351 0.00446 34 2PY 0.00033 -0.00082 -0.05880 0.06569 0.09514 35 2PZ -0.00001 -0.00001 -0.00046 -0.00021 -0.00051 36 3S 0.00934 -0.00045 0.08579 0.04829 0.05569 37 3PX 0.00943 0.00354 -0.04074 -0.01439 -0.00657 38 3PY -0.00867 0.01209 0.04036 0.00534 0.01999 39 3PZ -0.00048 0.00009 0.00142 0.00120 0.00158 40 4XX 0.00020 0.00021 0.00439 0.00058 -0.00625 41 4YY 0.00032 0.00007 0.00284 -0.00035 0.00542 42 4ZZ 0.00044 -0.00006 -0.01523 -0.00209 -0.00429 43 4XY -0.00049 0.00006 -0.01046 0.00687 0.00381 44 4XZ -0.00004 0.00000 0.00015 -0.00012 -0.00012 45 4YZ 0.00004 0.00000 -0.00005 0.00014 0.00021 46 4 H 1S -0.00018 -0.00050 0.00611 0.02895 0.05410 47 2S -0.00367 -0.00108 -0.00068 0.00358 0.00935 48 5 C 1S -0.00401 0.00445 -0.01860 -0.09803 -0.01484 49 2S 0.01003 -0.00919 0.03563 0.18892 0.02719 50 2PX -0.00472 0.00468 0.01078 0.03080 0.08269 51 2PY -0.00610 0.00298 -0.01316 -0.05834 0.05666 52 2PZ -0.00002 0.00002 -0.00005 -0.00019 0.00024 53 3S -0.01573 0.02753 0.02320 0.09866 0.02127 54 3PX -0.01619 -0.01175 -0.00523 -0.00844 0.01816 55 3PY 0.01382 -0.02245 0.00029 0.00351 0.00265 56 3PZ 0.00016 -0.00017 0.00015 0.00003 -0.00007 57 4XX 0.00113 -0.00052 0.00074 0.00180 0.00791 58 4YY 0.00056 -0.00010 0.00106 0.00471 -0.00739 59 4ZZ 0.00040 0.00041 -0.00212 -0.01092 -0.00182 60 4XY 0.00201 0.00024 -0.00023 0.00045 -0.00152 61 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00000 62 4YZ -0.00001 0.00000 0.00001 0.00008 -0.00002 63 6 C 1S -0.00417 -0.00484 -0.04910 -0.07805 0.03556 64 2S 0.01047 0.00987 0.09488 0.15010 -0.07181 65 2PX -0.00759 -0.00578 0.03843 -0.03094 0.07069 66 2PY 0.00235 -0.00017 0.01664 0.06417 -0.00472 67 2PZ 0.00003 0.00003 0.00013 0.00036 -0.00023 68 3S -0.01438 -0.02829 0.02342 0.08293 -0.04523 69 3PX -0.00509 0.02315 0.01849 -0.01695 0.00691 70 3PY -0.01782 -0.01383 -0.02711 -0.00339 0.01271 71 3PZ 0.00010 -0.00005 0.00007 -0.00020 -0.00074 72 4XX 0.00249 0.00020 0.00570 0.00062 -0.00100 73 4YY -0.00079 0.00039 -0.00053 0.00416 -0.00088 74 4ZZ 0.00041 -0.00048 -0.00547 -0.00872 0.00319 75 4XY -0.00032 0.00034 0.00103 -0.00286 0.00657 76 4XZ 0.00000 -0.00001 0.00002 -0.00006 -0.00003 77 4YZ 0.00001 0.00000 0.00002 0.00007 -0.00006 78 7 H 1S 0.00190 -0.00502 0.00480 0.03646 0.00187 79 2S -0.00715 0.00059 -0.00295 -0.00330 0.00497 80 8 C 1S -0.02592 -0.00018 -0.02722 -0.12631 0.09754 81 2S 0.04980 0.00016 0.05270 0.25025 -0.20054 82 2PX -0.04226 0.00684 0.01853 0.01929 0.08195 83 2PY -0.01346 -0.02138 -0.00327 0.01195 0.05361 84 2PZ 0.00014 0.00004 0.00008 0.00039 -0.00024 85 3S -0.01845 0.00225 0.05389 0.14146 -0.12731 86 3PX 0.07740 0.01898 0.01172 0.03797 -0.00553 87 3PY 0.02429 -0.06055 -0.01666 0.02024 0.00752 88 3PZ -0.00016 -0.00022 -0.00028 0.00029 0.00013 89 4XX 0.00769 -0.00315 0.00148 0.00204 -0.00596 90 4YY -0.00144 0.00324 0.00071 0.00244 0.00365 91 4ZZ -0.00269 -0.00006 -0.00322 -0.01430 0.01050 92 4XY 0.00376 0.00517 -0.00118 0.00098 -0.00128 93 4XZ -0.00004 -0.00002 -0.00001 -0.00002 0.00008 94 4YZ 0.00000 -0.00003 0.00002 0.00009 -0.00002 95 9 H 1S 0.00016 0.00000 0.01789 0.01760 0.05899 96 2S 0.00026 -0.00022 -0.00342 -0.00071 0.00747 97 10 N 1S 0.00022 -0.00042 -0.17020 0.07603 0.03485 98 2S 0.00144 0.00079 0.34888 -0.16004 -0.07580 99 2PX -0.00016 -0.00046 -0.03968 -0.00576 -0.00907 100 2PY 0.00008 0.00013 0.03539 0.00413 0.03032 101 2PZ -0.00001 0.00009 0.05287 -0.02801 -0.01630 102 3S -0.01209 0.00383 0.39122 -0.16871 -0.07601 103 3PX 0.00477 -0.00088 -0.02780 -0.00257 -0.00834 104 3PY -0.00443 0.00000 0.02515 0.00353 0.01503 105 3PZ -0.00010 0.00028 0.02907 -0.01487 -0.00851 106 4XX 0.00023 0.00010 0.00651 -0.00180 -0.00119 107 4YY 0.00025 -0.00009 0.00658 -0.00240 0.00006 108 4ZZ 0.00061 0.00003 -0.01352 0.00447 0.00106 109 4XY 0.00038 -0.00002 0.00001 -0.00331 -0.00355 110 4XZ 0.00002 0.00001 0.00304 -0.00229 -0.00124 111 4YZ -0.00001 0.00000 -0.00215 0.00177 0.00197 112 11 H 1S 0.00024 -0.00001 0.09987 -0.05446 -0.02629 113 2S -0.00081 0.00016 0.00258 -0.00323 -0.00131 114 12 H 1S 0.00038 0.00036 0.09975 -0.05325 -0.03763 115 2S -0.00130 -0.00087 0.00209 -0.00209 -0.00530 116 13 H 1S 0.00227 0.00537 0.01821 0.02734 -0.02636 117 2S -0.00573 -0.00103 -0.00460 -0.00554 0.00011 118 14 N 1S -0.16377 -0.00009 -0.00116 -0.02072 0.04782 119 2S 0.35412 0.00025 0.00267 0.04115 -0.10899 120 2PX -0.08598 0.09791 0.01927 0.13415 -0.20502 121 2PY -0.02662 -0.30919 0.00796 0.04183 -0.06605 122 2PZ 0.00050 0.00091 -0.00007 -0.00035 0.00066 123 3S 0.23292 -0.00060 0.00168 0.08765 -0.14230 124 3PX 0.06330 -0.00295 0.00288 0.05843 -0.07376 125 3PY 0.02020 0.00895 0.00686 0.01583 -0.02444 126 3PZ -0.00014 0.00005 0.00008 -0.00020 0.00015 127 4XX -0.00451 -0.01374 0.00137 0.00615 -0.00613 128 4YY 0.01119 0.01377 -0.00102 -0.00657 0.00950 129 4ZZ -0.02108 0.00001 0.00012 -0.00197 0.00174 130 4XY -0.00645 0.02262 0.00060 0.00536 -0.00519 131 4XZ -0.00002 -0.00003 0.00000 -0.00002 0.00001 132 4YZ -0.00012 -0.00016 0.00001 0.00002 -0.00004 133 15 O 1S -0.10696 -0.14306 0.00575 0.02869 -0.04571 134 2S 0.23500 0.31513 -0.01378 -0.06677 0.10596 135 2PX 0.01847 0.03971 0.00272 0.02168 -0.04134 136 2PY 0.12684 0.11490 -0.00462 -0.01597 0.00825 137 2PZ -0.00055 -0.00057 0.00002 0.00003 0.00005 138 3S 0.19258 0.32116 -0.00871 -0.06788 0.11825 139 3PX 0.00089 0.02488 0.00126 0.00407 -0.01435 140 3PY 0.05189 0.05831 -0.00068 -0.00769 0.00507 141 3PZ -0.00020 -0.00029 -0.00004 0.00002 0.00007 142 4XX -0.00815 -0.00674 0.00023 0.00218 -0.00347 143 4YY 0.02121 0.00818 -0.00072 -0.00211 0.00034 144 4ZZ -0.00653 -0.00782 -0.00012 -0.00025 0.00053 145 4XY 0.00270 0.00941 0.00040 0.00285 -0.00622 146 4XZ 0.00000 -0.00004 0.00000 -0.00002 0.00004 147 4YZ -0.00014 -0.00011 0.00000 0.00001 0.00001 148 16 O 1S -0.10730 0.14273 0.00369 0.02943 -0.04220 149 2S 0.23589 -0.31471 -0.00849 -0.06879 0.09753 150 2PX 0.08832 -0.09843 0.00040 0.00848 -0.02849 151 2PY -0.09365 0.07137 0.00405 0.02618 -0.02811 152 2PZ 0.00010 0.00002 -0.00001 -0.00007 0.00015 153 3S 0.19274 -0.31945 -0.00986 -0.06684 0.11088 154 3PX 0.03045 -0.05333 -0.00059 -0.00029 -0.00796 155 3PY -0.04208 0.03350 0.00195 0.00830 -0.01138 156 3PZ 0.00008 -0.00003 -0.00003 -0.00001 0.00007 157 4XX 0.00374 -0.00588 0.00040 0.00306 -0.00713 158 4YY 0.00934 0.00432 -0.00054 -0.00313 0.00406 159 4ZZ -0.00650 0.00766 -0.00002 -0.00033 0.00040 160 4XY -0.01690 0.01129 0.00033 0.00136 0.00027 161 4XZ 0.00003 0.00000 0.00000 -0.00001 0.00002 162 4YZ -0.00001 -0.00002 0.00001 0.00000 -0.00002 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.75353 -0.69841 -0.62808 -0.59845 -0.55705 1 1 C 1S -0.02268 -0.11040 -0.00278 0.05638 -0.00627 2 2S 0.04414 0.22345 0.00571 -0.11574 0.01172 3 2PX 0.01034 0.03294 0.05728 -0.04120 0.09362 4 2PY -0.09066 -0.00847 -0.19645 -0.00735 0.04366 5 2PZ -0.00084 -0.00014 -0.00260 -0.00242 -0.00268 6 3S 0.03557 0.17652 0.00674 -0.08999 0.04432 7 3PX -0.00002 0.03718 0.01956 -0.03374 0.01997 8 3PY -0.00629 -0.00278 -0.05214 0.00841 0.00986 9 3PZ -0.00118 0.00104 -0.00135 -0.00378 -0.00212 10 4XX -0.00361 0.00041 -0.00445 -0.00308 -0.00018 11 4YY 0.00396 0.00034 0.00425 0.00654 0.00225 12 4ZZ -0.00239 -0.00957 -0.00049 0.00479 -0.00046 13 4XY 0.00832 0.00114 0.00816 -0.00303 -0.00180 14 4XZ 0.00010 0.00001 0.00014 0.00006 0.00009 15 4YZ 0.00017 0.00003 0.00025 0.00048 0.00040 16 2 C 1S 0.08186 0.00121 0.09794 -0.04775 -0.01254 17 2S -0.16229 -0.00182 -0.20154 0.10180 0.02725 18 2PX 0.06957 0.13813 -0.09734 -0.08355 0.03571 19 2PY -0.00847 -0.02134 -0.04778 0.08514 0.10797 20 2PZ -0.00026 -0.00014 -0.00066 -0.00005 -0.00017 21 3S -0.13049 0.01585 -0.16186 0.08892 0.00305 22 3PX 0.00471 0.02934 -0.02871 -0.03176 0.01521 23 3PY -0.00638 -0.00832 -0.04015 0.04435 0.05668 24 3PZ 0.00007 -0.00047 -0.00055 0.00112 0.00031 25 4XX -0.00430 -0.00242 0.00660 -0.00120 0.00125 26 4YY 0.00185 0.00320 -0.00346 -0.00011 -0.00014 27 4ZZ 0.00794 0.00038 0.00815 -0.00310 -0.00063 28 4XY -0.00531 -0.00961 0.00149 0.00414 -0.00136 29 4XZ 0.00000 -0.00005 -0.00003 0.00003 -0.00002 30 4YZ -0.00005 0.00005 -0.00007 0.00005 0.00009 31 3 C 1S -0.09757 -0.01322 -0.07965 -0.06746 -0.00912 32 2S 0.20016 0.02827 0.17289 0.14894 0.02350 33 2PX -0.11361 0.10564 0.09795 -0.03386 0.09913 34 2PY 0.02302 0.11566 0.07127 -0.16103 -0.09442 35 2PZ -0.00312 -0.00034 -0.00788 -0.01320 -0.01227 36 3S 0.14465 0.03842 0.11349 0.12619 -0.01779 37 3PX -0.01929 0.01519 0.02698 -0.00638 0.03652 38 3PY 0.00870 0.01066 0.00588 -0.03630 -0.03322 39 3PZ 0.00304 0.00039 0.00218 0.00113 -0.00065 40 4XX 0.00176 -0.00674 -0.00537 -0.00455 -0.00196 41 4YY -0.00457 0.00708 -0.00296 -0.00248 0.00085 42 4ZZ -0.00934 -0.00100 -0.00717 -0.00610 -0.00146 43 4XY 0.00941 0.00159 -0.00070 -0.00161 0.00109 44 4XZ -0.00048 -0.00010 -0.00093 -0.00142 -0.00109 45 4YZ 0.00050 0.00021 0.00097 0.00123 0.00102 46 4 H 1S -0.05125 0.00365 -0.10737 0.06891 0.06547 47 2S -0.00961 0.00109 -0.03520 0.02466 0.03140 48 5 C 1S 0.10856 0.08569 -0.07817 -0.02294 -0.00379 49 2S -0.21497 -0.16954 0.15943 0.04973 0.00328 50 2PX -0.02742 -0.03185 -0.11094 0.03615 -0.08537 51 2PY -0.00941 0.00495 -0.07340 0.13951 0.09022 52 2PZ -0.00015 0.00001 -0.00032 0.00054 0.00016 53 3S -0.16457 -0.15076 0.14398 0.03304 0.06635 54 3PX 0.00836 -0.00767 -0.04430 -0.02654 0.00370 55 3PY -0.01304 0.00451 -0.00580 0.05125 -0.01224 56 3PZ -0.00031 -0.00008 -0.00018 0.00001 -0.00049 57 4XX -0.00466 0.00121 -0.00681 0.00742 0.00287 58 4YY 0.00157 -0.00113 0.00425 -0.00748 -0.00029 59 4ZZ 0.01036 0.00820 -0.00665 -0.00108 -0.00076 60 4XY -0.00148 0.00463 -0.00484 0.00282 0.00098 61 4XZ 0.00000 0.00004 -0.00005 -0.00004 -0.00004 62 4YZ -0.00006 -0.00005 0.00010 -0.00002 0.00005 63 6 C 1S -0.12217 0.07427 0.07330 0.00316 -0.00330 64 2S 0.24036 -0.14715 -0.15035 -0.00164 0.00280 65 2PX 0.06033 -0.02358 0.09047 0.17857 -0.02743 66 2PY 0.02093 -0.01344 0.05136 -0.10086 -0.13373 67 2PZ -0.00029 -0.00013 -0.00128 -0.00328 -0.00353 68 3S 0.19055 -0.12452 -0.12736 -0.04636 0.05707 69 3PX 0.00419 -0.02309 0.02459 0.04986 -0.00022 70 3PY -0.00819 0.00228 0.04923 -0.07070 0.00203 71 3PZ -0.00039 -0.00114 -0.00271 -0.00179 -0.00175 72 4XX 0.00291 0.00418 0.00427 0.00699 0.00240 73 4YY 0.00025 -0.00410 -0.00229 -0.00655 0.00032 74 4ZZ -0.01196 0.00709 0.00593 0.00111 -0.00076 75 4XY 0.00586 0.00035 0.00178 0.00795 0.00104 76 4XZ -0.00010 -0.00007 -0.00031 -0.00033 -0.00038 77 4YZ 0.00000 -0.00007 -0.00013 -0.00020 -0.00016 78 7 H 1S -0.06564 -0.05128 0.07553 0.04533 0.06739 79 2S -0.00562 -0.01712 0.01827 0.00015 0.06577 80 8 C 1S 0.01313 0.00410 -0.01402 0.07245 0.00391 81 2S -0.02739 -0.00269 0.03060 -0.15446 -0.00565 82 2PX 0.07709 -0.19292 -0.02685 -0.13399 -0.13463 83 2PY -0.12522 -0.07178 0.20394 0.01304 -0.04224 84 2PZ -0.00081 0.00006 0.00067 -0.00045 -0.00106 85 3S -0.02079 -0.03879 0.01312 -0.11053 -0.02368 86 3PX 0.00530 -0.00490 -0.02015 0.04915 -0.13471 87 3PY -0.01705 0.01040 0.03245 0.00085 -0.04815 88 3PZ -0.00021 0.00043 0.00099 -0.00070 -0.00035 89 4XX 0.00342 0.01259 -0.00499 0.00977 0.00248 90 4YY -0.00389 -0.01107 0.00333 -0.00080 0.00203 91 4ZZ 0.00152 -0.00092 -0.00064 0.00478 -0.00070 92 4XY -0.01010 0.00902 0.00379 0.00553 0.00058 93 4XZ -0.00001 -0.00005 0.00000 -0.00008 -0.00010 94 4YZ -0.00004 -0.00011 0.00004 0.00001 0.00002 95 9 H 1S 0.00850 0.09097 0.00020 -0.06859 0.05503 96 2S -0.00165 0.01997 -0.00316 -0.03139 0.03343 97 10 N 1S 0.06317 0.00935 0.02343 0.01910 0.00705 98 2S -0.13651 -0.01893 -0.05167 -0.04070 -0.01504 99 2PX -0.07334 0.02249 -0.05889 -0.22470 -0.11772 100 2PY 0.04713 0.05642 0.15799 0.03776 0.08902 101 2PZ -0.03551 -0.00607 -0.03327 -0.04327 -0.03242 102 3S -0.15751 -0.03336 -0.07057 -0.06334 -0.02780 103 3PX -0.03336 0.01440 -0.02385 -0.10451 -0.05800 104 3PY 0.02196 0.02402 0.07393 0.01237 0.04186 105 3PZ -0.01887 -0.00367 -0.01740 -0.02296 -0.01843 106 4XX 0.00122 -0.00197 -0.00028 0.00156 -0.00033 107 4YY -0.00163 0.00218 0.00079 -0.00102 -0.00061 108 4ZZ 0.00176 0.00061 -0.00108 -0.00160 -0.00184 109 4XY -0.00785 -0.00138 -0.00859 -0.00854 -0.00493 110 4XZ -0.00463 0.00109 -0.00190 -0.00972 -0.00448 111 4YZ 0.00291 0.00281 0.00678 0.00011 0.00290 112 11 H 1S -0.07401 0.00964 -0.02959 -0.12563 -0.05593 113 2S -0.01276 0.00468 -0.01015 -0.05504 -0.02527 114 12 H 1S -0.06197 -0.03439 -0.09281 -0.01427 -0.04100 115 2S -0.00848 -0.00984 -0.03657 -0.00465 -0.01835 116 13 H 1S 0.06782 -0.04703 -0.08927 0.01846 0.07449 117 2S 0.00636 -0.01718 -0.02238 -0.00982 0.06970 118 14 N 1S 0.01439 -0.07861 0.01250 -0.06620 0.05475 119 2S -0.03359 0.18632 -0.03008 0.16382 -0.13754 120 2PX -0.05111 0.19731 -0.02074 0.00656 0.24227 121 2PY -0.01267 0.06176 0.01069 0.00911 0.07823 122 2PZ -0.00015 -0.00075 0.00081 -0.00057 -0.00198 123 3S -0.04284 0.25177 -0.04360 0.23422 -0.21591 124 3PX -0.01705 0.09059 -0.02070 0.02419 0.04913 125 3PY -0.01203 0.02330 0.02533 0.02802 0.01688 126 3PZ 0.00003 -0.00037 0.00016 -0.00013 -0.00065 127 4XX 0.00181 -0.00097 -0.00310 -0.00760 0.00019 128 4YY -0.00020 -0.01132 0.00614 -0.00803 0.01325 129 4ZZ 0.00044 -0.00275 0.00051 -0.00241 0.00481 130 4XY -0.00537 0.00380 0.00697 0.00279 -0.00549 131 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00002 132 4YZ 0.00000 0.00003 -0.00002 0.00002 0.00000 133 15 O 1S -0.00255 0.05695 -0.02462 0.05067 -0.07045 134 2S 0.00556 -0.12819 0.05545 -0.11163 0.14753 135 2PX -0.00427 0.05156 -0.02943 0.01326 0.07225 136 2PY -0.00473 0.03768 -0.01968 0.10378 -0.21908 137 2PZ -0.00006 -0.00032 0.00047 -0.00073 0.00026 138 3S 0.00644 -0.17775 0.08942 -0.17122 0.27199 139 3PX -0.00039 0.01823 -0.01395 0.00496 0.04616 140 3PY -0.00311 0.01106 -0.00278 0.04718 -0.09775 141 3PZ -0.00004 -0.00010 0.00028 -0.00044 0.00010 142 4XX 0.00021 0.00340 -0.00260 0.00022 0.00227 143 4YY -0.00083 0.00661 -0.00229 0.01310 -0.02491 144 4ZZ -0.00010 -0.00019 0.00061 -0.00056 -0.00060 145 4XY -0.00152 0.00775 -0.00206 0.00295 0.00592 146 4XZ 0.00000 -0.00004 0.00003 -0.00002 -0.00005 147 4YZ -0.00001 -0.00005 0.00006 -0.00011 0.00004 148 16 O 1S -0.02030 0.05583 0.00615 0.05930 -0.07050 149 2S 0.04694 -0.12639 -0.01353 -0.12933 0.14812 150 2PX -0.01360 0.06292 0.00873 0.08536 -0.06607 151 2PY -0.01147 -0.00132 0.01391 -0.07573 0.21821 152 2PZ -0.00003 -0.00022 0.00030 -0.00020 -0.00089 153 3S 0.05726 -0.16892 -0.02962 -0.21746 0.27053 154 3PX -0.00460 0.02263 0.00115 0.03251 -0.01848 155 3PY -0.00673 0.00026 0.01145 -0.02928 0.10492 156 3PZ -0.00004 -0.00011 0.00017 -0.00017 -0.00045 157 4XX -0.00281 0.01051 0.00107 0.00867 -0.00175 158 4YY 0.00085 -0.00105 -0.00016 0.00716 -0.02067 159 4ZZ 0.00033 -0.00042 -0.00003 -0.00032 -0.00045 160 4XY -0.00024 -0.00448 0.00174 -0.00761 0.01254 161 4XZ -0.00001 -0.00002 0.00003 -0.00003 -0.00007 162 4YZ 0.00001 0.00001 -0.00003 0.00002 0.00009 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.53441 -0.52502 -0.50618 -0.49977 -0.48927 1 1 C 1S 0.03892 0.00068 0.04147 0.03060 -0.01879 2 2S -0.07995 -0.00149 -0.08365 -0.06197 0.03724 3 2PX 0.05391 0.00179 -0.22764 -0.10640 -0.07771 4 2PY -0.08547 -0.00276 -0.08061 -0.00653 -0.15245 5 2PZ -0.00209 0.00815 -0.00168 0.00074 0.01324 6 3S -0.09507 -0.00068 -0.10457 -0.08343 0.10178 7 3PX 0.01792 -0.00052 -0.06582 -0.03301 -0.06014 8 3PY -0.04206 -0.00082 -0.01952 -0.01023 -0.04109 9 3PZ 0.00033 0.00565 -0.00230 0.00064 0.00970 10 4XX -0.00233 -0.00008 -0.00781 -0.00401 -0.00323 11 4YY 0.00502 0.00015 0.00649 0.00404 0.00024 12 4ZZ 0.00291 0.00005 0.00327 0.00242 -0.00152 13 4XY -0.00132 0.00008 -0.00639 -0.00355 0.00784 14 4XZ 0.00011 -0.00072 -0.00004 -0.00003 -0.00029 15 4YZ 0.00017 -0.00033 0.00024 -0.00002 -0.00137 16 2 C 1S -0.02029 -0.00026 -0.04337 -0.03155 0.01920 17 2S 0.04078 0.00052 0.08967 0.06536 -0.04025 18 2PX -0.12772 -0.00279 -0.04868 0.00866 -0.08205 19 2PY 0.11148 0.00383 -0.06327 0.01447 -0.03439 20 2PZ 0.00027 0.01364 -0.00080 0.00044 0.00523 21 3S 0.05341 -0.00004 0.12285 0.07569 -0.05424 22 3PX -0.01774 -0.00085 -0.03623 0.01099 -0.06159 23 3PY 0.02311 0.00141 -0.01758 -0.00396 -0.00382 24 3PZ -0.00065 0.00262 0.00048 0.00003 0.00118 25 4XX 0.00015 0.00003 -0.00950 -0.00637 0.00249 26 4YY 0.00031 0.00002 0.00422 0.00443 -0.00199 27 4ZZ -0.00169 -0.00002 -0.00365 -0.00254 0.00138 28 4XY 0.00472 0.00006 0.00271 0.00238 -0.00629 29 4XZ -0.00001 -0.00087 0.00001 0.00003 0.00009 30 4YZ 0.00012 -0.00071 0.00005 0.00004 -0.00038 31 3 C 1S -0.00444 -0.00055 -0.03849 -0.01185 -0.01391 32 2S 0.01305 0.00113 0.08185 0.02475 0.02789 33 2PX 0.12441 0.00032 -0.00246 -0.03334 -0.21643 34 2PY 0.02857 0.00144 0.03124 -0.00101 0.22052 35 2PZ -0.00586 0.01651 -0.00585 0.00150 0.04401 36 3S -0.00607 0.00079 0.11825 0.04575 0.06932 37 3PX 0.04257 0.00231 -0.04415 -0.01422 -0.01491 38 3PY 0.00394 -0.00078 0.01704 -0.01279 -0.01376 39 3PZ 0.00003 0.00296 -0.00071 0.00023 0.00889 40 4XX 0.01233 0.00023 -0.00397 0.00501 -0.00324 41 4YY -0.01293 -0.00034 -0.00136 -0.00700 0.00081 42 4ZZ -0.00054 -0.00002 -0.00372 -0.00107 0.00207 43 4XY -0.00091 0.00020 -0.01165 -0.00216 0.01583 44 4XZ -0.00031 -0.00107 -0.00051 0.00014 0.00280 45 4YZ 0.00056 -0.00001 0.00046 -0.00001 -0.00247 46 4 H 1S 0.05921 0.00188 0.00448 0.04151 -0.04969 47 2S 0.03661 0.00117 -0.00602 0.02633 -0.03161 48 5 C 1S -0.00886 -0.00037 0.04313 0.03177 -0.02303 49 2S 0.02213 0.00076 -0.08767 -0.06349 0.04759 50 2PX 0.07487 -0.00026 0.17359 0.07127 -0.05949 51 2PY 0.13309 0.00520 -0.03450 -0.03564 0.20861 52 2PZ -0.00026 0.03874 -0.00048 -0.00022 0.00403 53 3S -0.03093 -0.00017 -0.14027 -0.10596 0.01067 54 3PX 0.03765 0.00029 0.03453 0.02933 -0.04394 55 3PY 0.07712 0.00209 -0.03794 0.01454 0.06731 56 3PZ -0.00024 0.02032 -0.00080 -0.00003 0.00265 57 4XX 0.00265 0.00012 0.00379 0.00115 0.00817 58 4YY -0.00298 -0.00009 -0.00361 -0.00133 -0.00816 59 4ZZ 0.00023 -0.00004 0.00313 0.00242 -0.00172 60 4XY -0.00069 -0.00006 0.00695 0.00552 -0.00684 61 4XZ 0.00004 -0.00109 0.00003 0.00006 0.00018 62 4YZ 0.00012 -0.00356 -0.00005 -0.00002 -0.00017 63 6 C 1S -0.03077 -0.00124 0.05236 -0.00550 -0.02245 64 2S 0.05983 0.00223 -0.10536 0.00975 0.04349 65 2PX -0.12456 -0.00022 0.04340 0.04505 0.13584 66 2PY -0.01113 -0.00231 0.15205 0.01177 -0.07137 67 2PZ -0.00213 0.04065 -0.00080 0.00040 0.01308 68 3S 0.14250 0.00634 -0.17183 0.02982 0.08663 69 3PX -0.06284 -0.00034 -0.01928 -0.02656 -0.00671 70 3PY 0.00786 0.00024 0.04215 0.02923 0.00810 71 3PZ -0.00364 0.02206 -0.00163 -0.00020 0.00957 72 4XX -0.00113 -0.00004 0.00762 0.00157 -0.00004 73 4YY 0.00153 -0.00003 -0.00814 -0.00108 -0.00090 74 4ZZ -0.00267 -0.00008 0.00375 -0.00055 -0.00196 75 4XY -0.00227 0.00017 -0.00213 0.00151 0.01556 76 4XZ -0.00017 -0.00282 -0.00025 0.00005 0.00145 77 4YZ -0.00006 0.00229 -0.00008 0.00002 0.00044 78 7 H 1S 0.02449 0.00238 -0.11856 -0.07266 0.12560 79 2S 0.01314 0.00164 -0.05096 -0.05774 0.08387 80 8 C 1S 0.01025 0.00120 -0.00920 0.00188 0.07053 81 2S -0.02133 -0.00272 0.02038 -0.00349 -0.15518 82 2PX 0.06217 -0.00066 -0.04141 -0.03300 -0.13459 83 2PY -0.14908 -0.00359 -0.06754 0.01176 -0.04947 84 2PZ -0.00395 0.12342 -0.00006 -0.00004 0.00389 85 3S -0.01923 -0.00271 0.00133 -0.01670 -0.20243 86 3PX -0.01154 -0.00125 0.01807 -0.01647 -0.01375 87 3PY 0.04189 0.00089 -0.01132 0.05888 0.03866 88 3PZ 0.00009 0.05250 0.00065 0.00066 0.00052 89 4XX -0.00271 0.00000 0.01000 0.00849 0.01100 90 4YY 0.00361 0.00004 -0.01056 -0.00821 0.00043 91 4ZZ 0.00128 0.00016 -0.00219 -0.00042 0.00286 92 4XY -0.00126 -0.00009 0.01215 -0.00267 0.00146 93 4XZ 0.00027 -0.01225 -0.00008 0.00001 0.00054 94 4YZ 0.00006 -0.00401 -0.00011 -0.00002 -0.00009 95 9 H 1S -0.01988 -0.00009 -0.17560 -0.08654 -0.04502 96 2S 0.00055 0.00055 -0.12396 -0.05348 -0.02720 97 10 N 1S 0.00096 0.00083 -0.00707 -0.00120 0.01721 98 2S -0.00109 -0.00180 0.01416 0.00280 -0.03560 99 2PX 0.18786 0.00595 -0.04725 0.11416 0.25758 100 2PY 0.32110 0.00595 0.02645 0.12092 -0.17739 101 2PZ -0.01038 0.00562 -0.01063 0.00503 0.07809 102 3S -0.00896 -0.00378 0.04511 0.00029 -0.11413 103 3PX 0.09720 0.00328 -0.02230 0.06035 0.14886 104 3PY 0.16215 0.00264 0.01696 0.05826 -0.10250 105 3PZ -0.00688 0.00388 -0.00304 0.00332 0.04310 106 4XX 0.00635 0.00011 -0.00115 0.00519 0.00322 107 4YY -0.00752 -0.00028 0.00022 -0.00547 0.00235 108 4ZZ -0.00024 0.00029 -0.00128 0.00027 0.00603 109 4XY -0.00227 0.00006 -0.00325 -0.00004 0.00841 110 4XZ 0.01071 -0.00014 -0.00126 0.00591 0.00829 111 4YZ 0.01525 0.00064 0.00038 0.00603 -0.00424 112 11 H 1S 0.14917 0.00434 -0.02212 0.08492 0.11049 113 2S 0.07908 0.00234 -0.02239 0.04671 0.06955 114 12 H 1S -0.19921 -0.00384 -0.00719 -0.08348 0.06436 115 2S -0.10280 -0.00203 -0.01136 -0.05135 0.04583 116 13 H 1S 0.04344 0.00198 -0.13467 -0.00641 0.04695 117 2S 0.00335 0.00072 -0.08148 0.01538 0.03954 118 14 N 1S -0.00886 -0.00021 0.00717 0.00042 -0.01293 119 2S 0.02500 0.00049 -0.02595 -0.00375 0.02649 120 2PX -0.03433 0.00205 0.21995 -0.03443 0.11980 121 2PY -0.10053 -0.00044 -0.07305 0.33459 0.02014 122 2PZ -0.00988 0.48928 0.00176 -0.00049 -0.00967 123 3S 0.01947 0.00084 0.02101 0.01510 0.08214 124 3PX 0.00542 0.00104 0.09697 -0.00267 0.07285 125 3PY -0.09897 -0.00138 -0.03072 0.11112 0.00402 126 3PZ -0.00549 0.25536 0.00074 -0.00029 -0.00514 127 4XX 0.00289 -0.00011 -0.00086 -0.00087 -0.00905 128 4YY -0.00516 -0.00013 0.00354 0.00116 0.00347 129 4ZZ -0.00031 0.00010 0.00049 0.00014 -0.00059 130 4XY -0.00433 -0.00017 -0.00384 -0.00155 -0.00355 131 4XZ 0.00006 -0.00675 -0.00002 -0.00002 0.00042 132 4YZ 0.00005 -0.00211 -0.00006 0.00000 0.00009 133 15 O 1S 0.04057 0.00094 0.00033 -0.07894 -0.00193 134 2S -0.08359 -0.00198 0.00251 0.16374 0.00316 135 2PX 0.02895 0.00219 0.09818 -0.09028 0.07028 136 2PY 0.10990 0.00348 -0.00231 -0.30977 -0.02486 137 2PZ -0.00599 0.26051 0.00104 0.00211 -0.00577 138 3S -0.18875 -0.00450 -0.01659 0.31905 0.00394 139 3PX 0.01141 0.00118 0.04696 -0.04474 0.03801 140 3PY 0.03619 0.00122 -0.00717 -0.15213 -0.01475 141 3PZ -0.00291 0.13758 0.00070 0.00122 -0.00319 142 4XX 0.00339 0.00012 0.00386 -0.00362 0.00215 143 4YY 0.00994 0.00037 -0.00236 -0.02430 -0.00247 144 4ZZ 0.00017 -0.00020 0.00083 0.00136 -0.00024 145 4XY 0.00155 0.00021 0.00915 -0.00930 0.00533 146 4XZ -0.00014 0.00571 -0.00001 0.00007 -0.00011 147 4YZ -0.00058 0.02623 0.00012 0.00019 -0.00054 148 16 O 1S -0.01070 -0.00037 -0.06108 0.06050 -0.00615 149 2S 0.01965 0.00070 0.12905 -0.12405 0.00860 150 2PX -0.05491 -0.00052 -0.12886 0.24279 0.02735 151 2PY -0.02133 0.00156 0.18079 -0.11802 0.08849 152 2PZ -0.00507 0.26077 0.00083 -0.00011 -0.00607 153 3S 0.07544 0.00212 0.24460 -0.24962 0.03865 154 3PX -0.01538 0.00006 -0.06231 0.11831 0.02049 155 3PY -0.02153 0.00071 0.08647 -0.05573 0.04574 156 3PZ -0.00255 0.13735 0.00048 -0.00003 -0.00335 157 4XX -0.00604 -0.00001 -0.00700 0.01949 0.00351 158 4YY 0.00190 -0.00017 -0.01318 0.00267 -0.00710 159 4ZZ -0.00062 0.00002 0.00143 -0.00068 -0.00098 160 4XY -0.00093 0.00005 0.01006 -0.01120 0.00217 161 4XZ -0.00038 0.01974 0.00007 0.00000 -0.00040 162 4YZ 0.00035 -0.01828 -0.00006 -0.00002 0.00041 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45036 -0.44646 -0.40295 -0.39054 -0.37517 1 1 C 1S 0.02393 0.01088 0.00732 0.01629 -0.00255 2 2S -0.04705 -0.02642 -0.01846 -0.04340 0.00234 3 2PX -0.00854 0.15356 0.08017 0.29298 0.05231 4 2PY 0.14650 -0.16604 -0.01815 -0.01509 0.25935 5 2PZ 0.00777 0.00324 0.19117 -0.05829 0.02336 6 3S -0.11529 -0.00520 -0.01244 -0.02996 -0.00137 7 3PX -0.01971 0.04125 0.02130 0.07035 0.01389 8 3PY 0.11802 -0.05796 -0.01249 -0.02567 0.09128 9 3PZ 0.00500 0.00251 0.11123 -0.03236 0.01337 10 4XX -0.00250 -0.00414 0.00311 0.01739 0.01635 11 4YY 0.00418 0.00822 -0.00038 -0.00733 -0.01345 12 4ZZ 0.00223 0.00021 0.00015 -0.00030 -0.00055 13 4XY 0.00215 0.00918 0.00154 0.01253 0.00063 14 4XZ -0.00014 -0.00005 -0.00649 0.00232 -0.00102 15 4YZ -0.00042 -0.00034 -0.00669 0.00119 -0.00010 16 2 C 1S -0.00105 0.00901 -0.00309 0.00147 0.00448 17 2S -0.00070 -0.02359 0.00660 -0.00451 -0.00232 18 2PX 0.24226 -0.06994 -0.07079 -0.25996 -0.04154 19 2PY 0.16924 0.28878 0.02913 0.06836 -0.22308 20 2PZ 0.00443 0.00411 0.14733 -0.05097 0.02346 21 3S -0.01607 -0.04201 0.00868 0.00746 -0.03841 22 3PX 0.05349 -0.00678 -0.01899 -0.08309 -0.00116 23 3PY 0.06567 0.07821 0.01188 0.02160 -0.06310 24 3PZ 0.00193 0.00147 0.07871 -0.02929 0.01425 25 4XX -0.00625 -0.00317 0.00062 0.00671 0.01388 26 4YY 0.01049 0.00909 -0.00043 -0.00609 -0.02060 27 4ZZ -0.00060 -0.00009 -0.00019 -0.00020 0.00132 28 4XY 0.00063 0.00510 0.00554 0.01431 -0.01002 29 4XZ 0.00011 0.00005 -0.00010 0.00033 -0.00043 30 4YZ -0.00008 0.00000 -0.00730 0.00236 -0.00123 31 3 C 1S -0.02055 -0.02262 -0.00747 -0.00048 0.01499 32 2S 0.04287 0.05006 0.01501 0.00448 -0.03571 33 2PX -0.21705 -0.00376 0.01683 -0.15764 -0.10279 34 2PY -0.11244 0.12768 -0.03296 -0.05542 -0.23275 35 2PZ 0.01591 0.01162 0.28818 -0.06934 0.01616 36 3S 0.07523 0.08751 -0.00440 -0.02756 -0.02537 37 3PX -0.00332 0.00945 0.01568 0.00324 -0.06956 38 3PY 0.04016 -0.01013 -0.01330 -0.04838 -0.05416 39 3PZ 0.00619 0.00275 0.15086 -0.04057 0.01203 40 4XX 0.01074 -0.00175 -0.00094 0.00617 0.01359 41 4YY -0.01366 -0.00137 -0.00183 -0.00853 -0.00902 42 4ZZ -0.00100 -0.00078 -0.00105 0.00158 -0.00060 43 4XY 0.00250 0.00025 0.00309 0.01525 -0.00906 44 4XZ 0.00073 0.00031 0.00006 0.00158 -0.00141 45 4YZ -0.00065 -0.00046 -0.00037 -0.00140 0.00116 46 4 H 1S 0.13574 0.15248 0.01297 0.00202 -0.17477 47 2S 0.11152 0.13529 0.00961 0.00212 -0.17675 48 5 C 1S 0.01899 0.01815 -0.00194 -0.01010 -0.00922 49 2S -0.04593 -0.03488 0.00677 0.03035 0.01669 50 2PX -0.22518 -0.03470 0.08855 0.27335 0.04689 51 2PY -0.10440 0.14157 -0.06624 -0.10303 0.22785 52 2PZ 0.00189 0.00259 0.13044 -0.04963 0.02725 53 3S 0.00871 -0.13392 0.01132 0.01199 0.00857 54 3PX -0.07865 0.03405 0.02702 0.06766 0.03653 55 3PY -0.07396 0.12350 -0.02495 -0.02676 0.09630 56 3PZ 0.00072 0.00169 0.07083 -0.02666 0.01493 57 4XX -0.00600 -0.00291 -0.00260 -0.00497 0.01049 58 4YY 0.01105 0.00568 -0.00034 -0.00419 -0.00804 59 4ZZ 0.00038 0.00193 0.00015 0.00030 -0.00076 60 4XY 0.00210 -0.00054 0.00638 0.01616 -0.01454 61 4XZ 0.00014 0.00009 0.00535 -0.00166 0.00075 62 4YZ -0.00002 -0.00004 -0.00508 0.00169 -0.00090 63 6 C 1S -0.01011 0.00767 0.00469 -0.00401 -0.01469 64 2S 0.02473 -0.01429 -0.01151 0.00917 0.03871 65 2PX 0.24148 -0.07392 0.03003 0.20394 0.05506 66 2PY 0.11566 0.28023 -0.03753 -0.01739 0.23069 67 2PZ 0.00689 0.00638 0.19370 -0.05824 0.02431 68 3S 0.02690 0.05310 -0.00941 0.00793 0.04236 69 3PX 0.14444 -0.09896 0.02411 0.09937 -0.02138 70 3PY 0.01880 0.13974 -0.01131 -0.00905 0.06108 71 3PZ 0.00325 0.00371 0.10976 -0.03215 0.01244 72 4XX 0.00422 0.00554 0.00029 0.00164 0.00837 73 4YY -0.00853 -0.00940 0.00084 -0.00265 -0.01748 74 4ZZ -0.00011 0.00069 0.00031 -0.00022 -0.00036 75 4XY 0.00142 -0.00808 0.00020 0.00435 -0.00962 76 4XZ 0.00050 0.00027 0.00619 -0.00106 -0.00011 77 4YZ 0.00021 0.00017 0.00778 -0.00254 0.00111 78 7 H 1S 0.03618 0.05123 -0.07075 -0.17313 0.10165 79 2S 0.04095 0.03978 -0.06239 -0.16099 0.09891 80 8 C 1S -0.01595 -0.02879 -0.00368 0.01157 0.02140 81 2S 0.03639 0.06418 0.00867 -0.02712 -0.04785 82 2PX -0.02532 0.09658 -0.01274 -0.04797 0.05578 83 2PY 0.15347 -0.17810 0.05217 0.11448 -0.22275 84 2PZ 0.00358 0.00146 0.15352 -0.05322 0.02631 85 3S 0.04605 0.07508 0.01236 -0.01914 -0.06601 86 3PX -0.00587 -0.02408 -0.00023 0.04067 0.03209 87 3PY -0.03981 0.09793 0.00154 0.02301 -0.01287 88 3PZ 0.00136 0.00153 0.08176 -0.03051 0.01628 89 4XX 0.00157 0.00302 0.00012 0.00922 0.01274 90 4YY -0.00443 -0.00766 -0.00029 -0.00499 -0.00762 91 4ZZ -0.00052 -0.00132 -0.00014 -0.00048 0.00038 92 4XY -0.00414 -0.00838 0.00481 0.01376 -0.00303 93 4XZ 0.00026 0.00018 0.00820 -0.00251 0.00106 94 4YZ -0.00003 -0.00007 0.00056 -0.00051 0.00031 95 9 H 1S -0.00077 0.04470 0.03971 0.18243 0.10283 96 2S 0.01231 0.03938 0.04062 0.20100 0.10856 97 10 N 1S 0.00442 0.00367 0.02293 0.01188 -0.01213 98 2S -0.01001 -0.00597 -0.05302 -0.02529 0.02608 99 2PX 0.15245 -0.06917 -0.03531 0.09548 -0.03094 100 2PY 0.08387 -0.15638 0.02143 -0.05703 0.09106 101 2PZ 0.02601 0.01357 0.22412 -0.03250 -0.00476 102 3S -0.01672 -0.04058 -0.08327 -0.08540 0.07605 103 3PX 0.06804 -0.01865 -0.03145 0.05811 -0.02928 104 3PY 0.02530 -0.08552 0.02097 -0.04218 0.05250 105 3PZ 0.01639 0.00880 0.15179 -0.02690 -0.00131 106 4XX 0.01203 -0.00791 -0.00285 0.00676 0.00570 107 4YY -0.01131 0.00976 -0.00327 -0.00133 -0.00960 108 4ZZ 0.00175 0.00127 0.00910 -0.00026 -0.00121 109 4XY 0.00142 0.00026 -0.00071 0.00280 -0.00059 110 4XZ 0.00660 -0.00444 -0.00870 0.00473 -0.00042 111 4YZ 0.00496 -0.00693 0.00742 -0.00264 0.00369 112 11 H 1S 0.11113 -0.07294 0.00646 0.04140 0.01811 113 2S 0.08195 -0.05107 0.00957 0.05347 0.02127 114 12 H 1S -0.08111 0.10288 0.00970 0.00267 -0.05641 115 2S -0.06536 0.06532 0.00925 0.00426 -0.06603 116 13 H 1S -0.09763 -0.16134 0.01315 -0.01473 -0.15742 117 2S -0.09043 -0.11522 0.01438 -0.00662 -0.16506 118 14 N 1S 0.00307 0.00505 -0.00098 -0.01141 -0.00869 119 2S -0.00589 -0.01220 0.00266 0.02540 0.02037 120 2PX 0.02138 -0.03223 0.01758 0.09353 0.04018 121 2PY -0.08953 0.06051 -0.00225 0.01094 0.04480 122 2PZ -0.00358 -0.00179 -0.06212 0.01864 -0.00822 123 3S -0.02610 -0.01901 0.00567 0.08173 0.05708 124 3PX -0.02576 0.00361 0.00467 0.05484 0.04467 125 3PY 0.03988 -0.05095 0.00352 0.02533 -0.01164 126 3PZ -0.00220 -0.00100 -0.03961 0.01233 -0.00567 127 4XX -0.00340 0.00629 -0.00025 -0.00676 -0.00267 128 4YY 0.00492 -0.00374 0.00044 0.00348 -0.00001 129 4ZZ 0.00054 0.00025 0.00024 0.00008 -0.00010 130 4XY 0.00995 -0.00227 0.00067 -0.00042 -0.00867 131 4XZ 0.00024 0.00009 0.00802 -0.00270 0.00138 132 4YZ 0.00003 0.00001 0.00216 -0.00087 0.00041 133 15 O 1S 0.00728 -0.01464 0.00014 -0.00301 -0.00753 134 2S -0.01471 0.03626 -0.00033 0.00679 0.01842 135 2PX -0.02365 -0.05531 0.01107 0.06135 0.02392 136 2PY 0.09455 -0.06669 -0.00132 -0.01448 -0.05002 137 2PZ -0.00311 -0.00048 -0.06079 0.02071 -0.00936 138 3S -0.00073 0.01911 0.00081 0.01647 0.01259 139 3PX -0.01138 -0.03874 0.00684 0.03640 0.01131 140 3PY 0.06611 -0.05041 -0.00077 -0.00757 -0.03599 141 3PZ -0.00190 -0.00009 -0.03621 0.01252 -0.00565 142 4XX -0.00321 0.00043 0.00028 0.00077 0.00093 143 4YY 0.00669 -0.00355 -0.00041 -0.00157 -0.00220 144 4ZZ -0.00077 0.00234 0.00009 0.00028 0.00123 145 4XY 0.00167 -0.00452 0.00088 0.00464 0.00152 146 4XZ -0.00003 0.00003 -0.00022 0.00005 -0.00001 147 4YZ -0.00028 -0.00004 -0.00454 0.00147 -0.00064 148 16 O 1S -0.01070 0.00922 -0.00371 -0.00998 0.00278 149 2S 0.02266 -0.02150 0.00902 0.02352 -0.00684 150 2PX -0.06021 0.03726 -0.01644 -0.00721 0.07303 151 2PY 0.07737 -0.04885 0.00561 0.05909 0.02591 152 2PZ -0.00289 -0.00129 -0.06432 0.02043 -0.01015 153 3S 0.01352 -0.00561 0.01083 0.03082 0.00463 154 3PX -0.04217 0.02962 -0.01129 -0.00866 0.04988 155 3PY 0.05299 -0.03479 0.00286 0.03421 0.01417 156 3PZ -0.00167 -0.00070 -0.03885 0.01236 -0.00621 157 4XX -0.00317 0.00156 -0.00041 0.00177 0.00430 158 4YY -0.00166 0.00060 -0.00031 -0.00385 -0.00339 159 4ZZ 0.00093 -0.00101 0.00054 0.00132 -0.00049 160 4XY 0.00609 -0.00316 0.00028 0.00083 -0.00150 161 4XZ -0.00017 -0.00007 -0.00303 0.00089 -0.00040 162 4YZ 0.00018 0.00008 0.00364 -0.00115 0.00056 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.33175 -0.30379 -0.30163 -0.28481 -0.27481 1 1 C 1S 0.00071 -0.00001 0.00482 0.00023 -0.00015 2 2S -0.00101 0.00007 -0.01011 -0.00161 -0.00029 3 2PX -0.01079 -0.00043 0.00660 -0.00668 0.00091 4 2PY 0.02266 0.00153 -0.00949 0.02080 -0.00183 5 2PZ -0.03293 0.01256 0.00216 -0.00596 0.29696 6 3S -0.00074 -0.00015 -0.02253 0.01313 -0.00575 7 3PX -0.00278 0.00110 0.01771 0.00239 0.00063 8 3PY 0.01384 0.00128 -0.00299 -0.02770 0.00553 9 3PZ -0.01482 0.00811 0.00155 -0.00398 0.21134 10 4XX -0.00020 0.00004 -0.00186 -0.00091 -0.00014 11 4YY 0.00043 -0.00004 0.00178 0.00108 -0.00056 12 4ZZ -0.00001 0.00003 0.00004 -0.00014 0.00022 13 4XY -0.00215 -0.00017 -0.00040 0.00141 0.00020 14 4XZ 0.00631 -0.00016 0.00012 0.00014 -0.00736 15 4YZ -0.01013 0.00039 -0.00040 -0.00006 0.00720 16 2 C 1S -0.00192 -0.00037 0.00589 0.00846 0.00036 17 2S 0.00639 0.00105 -0.01696 -0.01499 -0.00132 18 2PX 0.01126 -0.00103 0.04092 0.04084 -0.00009 19 2PY -0.01998 -0.00247 0.03833 0.01107 -0.00091 20 2PZ -0.19540 0.01252 -0.00476 -0.00497 0.30273 21 3S -0.00575 0.00102 0.01604 -0.08701 -0.00175 22 3PX 0.00656 -0.00061 0.00700 0.07915 -0.00272 23 3PY -0.00029 -0.00017 0.00681 -0.00396 -0.00257 24 3PZ -0.12960 -0.00163 -0.00366 -0.00371 0.21028 25 4XX 0.00054 0.00010 -0.00215 0.00008 -0.00002 26 4YY -0.00140 -0.00023 0.00466 0.00106 0.00005 27 4ZZ 0.00025 0.00003 -0.00045 0.00093 -0.00004 28 4XY -0.00109 -0.00013 0.00329 -0.00084 -0.00006 29 4XZ 0.00808 0.00059 0.00039 -0.00018 0.00739 30 4YZ 0.00481 -0.00002 0.00010 0.00015 -0.00695 31 3 C 1S -0.00701 -0.00084 0.00501 -0.00881 0.00025 32 2S 0.01417 0.00194 -0.01449 0.01605 -0.00075 33 2PX 0.03737 0.00152 0.04333 -0.04050 -0.00331 34 2PY -0.04112 -0.00375 0.01495 -0.01432 -0.00004 35 2PZ 0.17299 0.00560 0.00884 -0.00181 0.00204 36 3S 0.00433 -0.00010 0.01761 0.09450 0.00135 37 3PX 0.00050 -0.00281 -0.01060 -0.06749 0.01062 38 3PY -0.00139 0.00178 0.00362 -0.07125 0.01058 39 3PZ 0.09489 0.01525 0.00604 -0.00260 0.00082 40 4XX -0.00076 -0.00015 0.00160 0.00089 -0.00018 41 4YY -0.00035 -0.00004 -0.00011 -0.00176 0.00008 42 4ZZ -0.00204 -0.00017 -0.00071 -0.00091 0.00021 43 4XY -0.00237 0.00004 -0.00361 -0.00001 0.00000 44 4XZ 0.01296 0.00230 0.00015 -0.00017 0.01165 45 4YZ -0.01155 -0.00038 -0.00015 -0.00024 0.01481 46 4 H 1S -0.01197 -0.00171 0.03355 0.00585 0.00029 47 2S -0.01621 -0.00250 0.04443 0.01330 0.00148 48 5 C 1S -0.00003 0.00014 -0.00143 -0.01493 -0.00029 49 2S -0.00042 -0.00034 -0.00063 0.03328 0.00063 50 2PX -0.00493 0.00121 -0.02090 -0.06407 -0.00073 51 2PY 0.01549 0.00285 -0.07703 -0.01115 -0.00056 52 2PZ -0.26528 0.00196 -0.00913 0.00032 0.02492 53 3S 0.00606 0.00033 0.01056 0.07477 0.00170 54 3PX 0.00735 0.00074 -0.03556 0.04605 -0.00106 55 3PY 0.00461 0.00072 -0.07652 0.08018 -0.00104 56 3PZ -0.15971 0.02393 -0.00544 0.00084 0.01752 57 4XX 0.00092 0.00013 -0.00254 -0.00305 -0.00011 58 4YY -0.00023 -0.00012 0.00327 0.00241 -0.00003 59 4ZZ 0.00002 0.00002 -0.00082 -0.00044 0.00010 60 4XY -0.00139 0.00009 -0.00379 -0.00357 -0.00008 61 4XZ -0.00587 -0.00064 -0.00017 -0.00026 0.01286 62 4YZ 0.00713 0.00087 0.00023 -0.00021 0.01308 63 6 C 1S 0.00236 0.00034 -0.00225 0.01565 0.00027 64 2S -0.00471 -0.00022 0.00181 -0.03355 -0.00030 65 2PX -0.01805 0.00038 -0.05017 0.05905 0.00129 66 2PY 0.00968 -0.00047 0.04940 0.02726 0.00170 67 2PZ -0.04304 -0.03555 0.00160 0.00353 -0.27210 68 3S -0.00054 -0.00349 0.00637 -0.08699 0.00535 69 3PX -0.01119 0.00075 -0.07921 -0.09588 0.00677 70 3PY 0.00354 -0.00186 0.04567 0.04922 0.00252 71 3PZ -0.01644 -0.04730 0.00106 0.00317 -0.18992 72 4XX 0.00161 0.00032 -0.00478 0.00426 0.00045 73 4YY -0.00128 -0.00023 0.00532 -0.00376 0.00011 74 4ZZ 0.00004 0.00004 -0.00070 0.00064 -0.00018 75 4XY -0.00236 -0.00022 -0.00016 0.00154 0.00007 76 4XZ 0.01101 0.00217 0.00046 -0.00022 0.00773 77 4YZ -0.00629 -0.00048 -0.00009 0.00007 -0.00697 78 7 H 1S 0.01011 0.00015 -0.00332 0.03038 0.00023 79 2S 0.01178 -0.00010 0.03059 -0.03003 -0.00081 80 8 C 1S -0.00321 -0.00111 0.03002 -0.00067 -0.00004 81 2S 0.00880 0.00294 -0.06527 0.00181 0.00038 82 2PX 0.00321 -0.00648 0.22496 -0.01397 -0.00055 83 2PY -0.02190 -0.00381 0.07936 0.03856 0.00229 84 2PZ -0.22810 -0.03046 -0.00693 0.00571 -0.29429 85 3S 0.00606 0.00565 -0.23623 -0.00653 0.00006 86 3PX -0.01202 -0.00299 0.10391 -0.02361 -0.00139 87 3PY -0.00453 -0.00277 0.04057 0.08045 -0.00228 88 3PZ -0.14888 -0.01916 -0.00470 0.00407 -0.19283 89 4XX -0.00034 0.00025 -0.00741 -0.00258 0.00003 90 4YY 0.00000 -0.00021 0.00598 0.00233 0.00000 91 4ZZ 0.00002 0.00000 0.00194 0.00002 0.00002 92 4XY -0.00037 0.00017 -0.00573 0.00417 0.00015 93 4XZ -0.00358 -0.00191 0.00002 0.00002 -0.00424 94 4YZ -0.00864 0.00442 -0.00025 -0.00010 0.00949 95 9 H 1S -0.00522 -0.00002 -0.00695 -0.00040 -0.00023 96 2S -0.01116 -0.00110 -0.01104 0.00194 -0.00069 97 10 N 1S 0.02642 0.00286 -0.00351 0.00040 -0.00165 98 2S -0.06221 -0.00672 0.00679 -0.00035 0.00397 99 2PX -0.06597 -0.00533 -0.02683 0.00838 0.00107 100 2PY 0.05106 0.00377 0.00819 -0.00128 -0.00510 101 2PZ 0.35646 0.03667 0.01068 0.00025 -0.02313 102 3S -0.08633 -0.00900 0.02509 -0.01410 0.00530 103 3PX -0.05879 -0.00662 -0.01671 0.01806 -0.00686 104 3PY 0.04507 0.00514 0.01079 -0.00108 -0.01375 105 3PZ 0.28021 0.02639 0.00989 0.00082 -0.01963 106 4XX -0.00473 -0.00033 -0.00313 0.00069 0.00043 107 4YY -0.00528 -0.00049 0.00116 -0.00066 0.00017 108 4ZZ 0.01355 0.00136 -0.00027 0.00002 -0.00081 109 4XY -0.00119 -0.00020 -0.00027 0.00012 0.00007 110 4XZ -0.00766 -0.00014 -0.00122 0.00055 0.00129 111 4YZ 0.00657 0.00036 0.00023 0.00009 0.00121 112 11 H 1S 0.01721 0.00305 -0.01396 0.00600 -0.00059 113 2S 0.01136 0.00321 -0.01784 0.00438 0.01071 114 12 H 1S 0.01686 0.00233 0.00587 -0.00342 -0.00288 115 2S 0.00949 0.00225 0.00375 -0.00905 -0.01275 116 13 H 1S -0.00943 -0.00076 0.00238 -0.03061 0.00002 117 2S -0.01416 -0.00222 0.04028 0.03393 0.00231 118 14 N 1S 0.00086 -0.00017 0.00636 -0.00012 -0.00002 119 2S -0.00161 0.00017 -0.00966 -0.00006 0.00013 120 2PX -0.00152 0.00420 -0.13624 -0.00909 -0.00008 121 2PY 0.00223 0.00146 -0.04346 0.03157 0.00038 122 2PZ 0.03732 0.00381 0.00122 -0.00046 0.00862 123 3S -0.00770 0.00289 -0.07979 0.00481 -0.00131 124 3PX -0.00428 -0.00081 0.02827 0.02400 0.00043 125 3PY -0.00662 -0.00008 0.01035 -0.07371 -0.00099 126 3PZ 0.02853 0.00238 0.00042 0.00005 0.00262 127 4XX 0.00188 0.00117 -0.03863 0.02079 0.00012 128 4YY -0.00144 -0.00094 0.03998 -0.02075 -0.00032 129 4ZZ 0.00032 -0.00012 -0.00378 -0.00005 0.00013 130 4XY 0.00024 0.00111 -0.03193 -0.03312 -0.00058 131 4XZ -0.01097 -0.01675 -0.00059 0.00035 -0.01594 132 4YZ -0.00684 0.04713 0.00124 0.00042 -0.00859 133 15 O 1S -0.00019 -0.00008 0.00089 0.00407 0.00001 134 2S 0.00056 0.00010 0.00621 -0.01557 -0.00025 135 2PX -0.01349 -0.01581 0.42948 0.44010 0.00917 136 2PY -0.00427 -0.00441 0.07555 -0.19295 -0.00241 137 2PZ 0.10191 -0.45783 -0.01375 -0.00387 0.14316 138 3S -0.00267 -0.00053 0.01231 -0.03694 0.00014 139 3PX -0.00936 -0.01124 0.30099 0.29682 0.00640 140 3PY -0.00412 -0.00336 0.05934 -0.14222 -0.00160 141 3PZ 0.06865 -0.33074 -0.00995 -0.00262 0.10199 142 4XX 0.00004 -0.00009 0.00356 0.00964 0.00009 143 4YY -0.00020 -0.00025 0.00552 -0.01174 -0.00018 144 4ZZ 0.00011 0.00022 0.00027 -0.00118 -0.00012 145 4XY -0.00061 -0.00057 0.01351 0.01537 0.00034 146 4XZ 0.00048 -0.00708 -0.00026 -0.00008 -0.00043 147 4YZ 0.00559 -0.02028 -0.00059 -0.00017 0.00664 148 16 O 1S 0.00022 0.00002 0.00064 -0.00377 -0.00008 149 2S -0.00078 -0.00031 0.00703 0.01513 0.00022 150 2PX -0.00913 -0.01041 0.38870 -0.25628 -0.00412 151 2PY -0.01019 -0.00375 0.18036 -0.41419 -0.00661 152 2PZ 0.05253 0.47749 0.01501 0.00165 0.06158 153 3S 0.00142 -0.00057 0.01124 0.03394 0.00093 154 3PX -0.00524 -0.00749 0.27526 -0.16725 -0.00254 155 3PY -0.00702 -0.00246 0.12172 -0.28868 -0.00484 156 3PZ 0.03179 0.34363 0.01069 0.00112 0.04561 157 4XX -0.00052 -0.00038 0.01487 -0.01537 -0.00025 158 4YY 0.00032 0.00009 -0.00593 0.01765 0.00028 159 4ZZ -0.00007 0.00001 0.00037 0.00133 0.00001 160 4XY -0.00003 0.00021 -0.00569 -0.00612 -0.00014 161 4XZ 0.00126 0.01797 0.00059 0.00007 0.00119 162 4YZ -0.00319 -0.01363 -0.00046 -0.00002 -0.00300 36 37 38 39 40 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.22529 -0.08238 -0.01009 0.01312 0.06414 1 1 C 1S 0.00056 -0.00018 0.00111 0.00174 -0.03275 2 2S 0.00109 0.00070 -0.00172 -0.00213 0.08100 3 2PX -0.00175 -0.00036 -0.00238 -0.00903 0.08949 4 2PY 0.00365 -0.00190 0.00094 -0.00635 0.00971 5 2PZ -0.21205 0.20204 -0.11156 0.27964 0.00850 6 3S -0.01288 -0.01336 0.00486 -0.04251 0.15822 7 3PX 0.01142 0.00032 0.01120 -0.01074 0.42785 8 3PY 0.00938 0.01253 -0.02542 -0.00158 0.25516 9 3PZ -0.16641 0.22247 -0.15396 0.41365 0.01396 10 4XX -0.00011 -0.00009 0.00010 0.00004 -0.00319 11 4YY 0.00055 -0.00055 0.00061 -0.00086 -0.00135 12 4ZZ 0.00017 0.00021 0.00013 0.00063 0.00037 13 4XY -0.00115 -0.00004 -0.00071 -0.00121 0.00857 14 4XZ 0.00090 0.00446 -0.01113 0.00881 -0.00125 15 4YZ 0.01029 -0.00013 0.02889 0.01196 0.00371 16 2 C 1S -0.00060 0.00003 -0.00039 -0.00028 0.00163 17 2S 0.00224 -0.00017 0.00091 0.00132 -0.02128 18 2PX 0.00351 -0.00020 0.00189 0.00313 -0.03608 19 2PY -0.00401 0.00067 -0.00436 -0.00268 0.06019 20 2PZ 0.08966 -0.05815 0.37199 -0.09535 0.03888 21 3S 0.00470 -0.00147 0.01627 0.00090 0.24301 22 3PX 0.00161 -0.00648 0.01397 -0.00078 -0.13914 23 3PY -0.00122 -0.00143 -0.00513 -0.00001 -0.07754 24 3PZ 0.06175 -0.07049 0.48958 -0.13722 0.05799 25 4XX -0.00005 0.00005 -0.00018 -0.00052 0.00695 26 4YY -0.00020 0.00012 -0.00011 0.00071 -0.00355 27 4ZZ 0.00022 -0.00007 0.00020 -0.00001 -0.00194 28 4XY 0.00009 -0.00013 -0.00001 -0.00005 -0.00329 29 4XZ -0.01657 0.01481 0.01025 0.02220 0.00439 30 4YZ 0.00371 -0.00408 0.00923 -0.00877 0.00071 31 3 C 1S -0.00502 -0.00013 0.00003 0.00018 0.00103 32 2S 0.01537 0.00104 0.00600 0.00726 -0.01458 33 2PX 0.01886 -0.00035 0.00587 0.00438 -0.05512 34 2PY -0.01536 -0.00177 0.00008 -0.00668 0.04340 35 2PZ -0.21434 -0.04013 -0.27891 -0.31406 -0.02921 36 3S -0.01341 -0.00399 -0.03905 -0.06870 0.45947 37 3PX -0.02408 0.01772 -0.05752 0.00758 -0.34204 38 3PY 0.02704 0.02436 -0.00776 0.05677 0.24611 39 3PZ -0.14697 -0.04335 -0.32348 -0.37147 -0.08734 40 4XX -0.00052 -0.00046 0.00089 -0.00145 0.00676 41 4YY 0.00035 0.00042 -0.00042 0.00100 0.00535 42 4ZZ -0.00165 0.00001 -0.00042 0.00008 -0.00534 43 4XY 0.00004 -0.00004 0.00084 0.00098 0.00027 44 4XZ 0.01988 0.01275 -0.01320 0.01114 0.00382 45 4YZ -0.01683 0.01188 -0.01621 0.01350 -0.00213 46 4 H 1S -0.00128 0.00027 -0.00043 0.00182 -0.01199 47 2S -0.00323 0.00177 -0.00333 0.00564 -0.07860 48 5 C 1S 0.00008 0.00010 0.00059 0.00101 -0.01523 49 2S -0.00048 -0.00003 -0.00068 -0.00215 0.04334 50 2PX -0.00013 -0.00027 -0.00040 -0.00142 -0.00933 51 2PY -0.00138 0.00153 0.00252 -0.00026 0.01399 52 2PZ 0.27926 -0.16259 -0.26802 -0.17910 -0.06417 53 3S 0.00223 -0.00238 -0.00570 0.00389 -0.09818 54 3PX 0.00154 -0.00290 0.00250 0.00020 -0.20120 55 3PY -0.00346 -0.00015 0.00993 -0.00945 0.11958 56 3PZ 0.21973 -0.18668 -0.36058 -0.24514 -0.10071 57 4XX 0.00007 -0.00009 0.00029 0.00014 -0.00384 58 4YY 0.00007 0.00016 -0.00013 0.00057 -0.00292 59 4ZZ 0.00002 -0.00005 0.00013 -0.00019 0.00149 60 4XY -0.00036 -0.00002 -0.00041 -0.00070 0.01006 61 4XZ 0.00177 -0.00546 0.02013 -0.00732 0.00141 62 4YZ -0.00248 -0.00666 0.01161 -0.02043 -0.00319 63 6 C 1S 0.00127 0.00016 0.00078 0.00265 -0.02939 64 2S -0.00073 -0.00036 0.00035 -0.00561 0.07952 65 2PX -0.00562 -0.00124 0.00266 -0.00203 0.00295 66 2PY 0.00250 0.00093 0.00375 0.00430 -0.06709 67 2PZ -0.23924 -0.18956 0.29134 -0.03496 -0.01122 68 3S -0.01279 0.01377 -0.03914 -0.00246 0.03347 69 3PX -0.00486 0.01320 -0.01245 0.04159 -0.28994 70 3PY -0.00960 0.00162 -0.00573 -0.00054 -0.39772 71 3PZ -0.18655 -0.22019 0.39829 -0.04175 -0.01541 72 4XX 0.00089 0.00062 -0.00082 0.00094 -0.00075 73 4YY -0.00018 0.00002 0.00010 0.00002 -0.00438 74 4ZZ 0.00006 -0.00014 0.00041 -0.00001 0.00107 75 4XY -0.00113 -0.00007 -0.00069 -0.00113 0.00875 76 4XZ -0.00986 -0.00782 -0.01114 -0.02954 -0.00493 77 4YZ -0.00247 0.00300 -0.00899 0.00920 0.00242 78 7 H 1S 0.00106 0.00007 0.00111 0.00236 -0.03868 79 2S 0.00255 -0.00075 0.00207 0.01174 -0.27145 80 8 C 1S -0.00076 -0.00016 -0.00018 -0.00079 0.00454 81 2S 0.00263 0.00036 0.00053 0.00207 -0.01911 82 2PX 0.00496 0.00071 0.00166 0.00584 -0.06661 83 2PY -0.00437 -0.00117 -0.00091 -0.00481 0.02852 84 2PZ 0.08950 0.14616 -0.08377 0.33951 0.07206 85 3S 0.00638 0.00446 0.00982 0.02044 0.08117 86 3PX -0.00272 -0.00242 0.00354 -0.00604 0.15068 87 3PY -0.00514 -0.00535 0.00669 -0.02925 0.13371 88 3PZ 0.05550 0.17986 -0.10274 0.40110 0.09289 89 4XX -0.00028 -0.00010 0.00052 0.00028 -0.00517 90 4YY -0.00007 -0.00004 0.00000 -0.00016 0.00679 91 4ZZ 0.00036 0.00009 -0.00023 0.00000 -0.00062 92 4XY 0.00003 0.00000 -0.00003 0.00041 -0.00606 93 4XZ -0.00713 -0.02643 0.00519 0.00905 0.00054 94 4YZ 0.01809 -0.00717 -0.02954 -0.00588 -0.00321 95 9 H 1S -0.00142 -0.00081 -0.00073 -0.00345 0.00803 96 2S -0.01199 -0.00250 0.00252 0.02389 -0.55907 97 10 N 1S 0.02815 0.00236 0.01566 0.02228 -0.10568 98 2S -0.06638 -0.00486 -0.03060 -0.04036 0.15467 99 2PX -0.05024 -0.00861 -0.01842 -0.04687 0.12318 100 2PY 0.03672 -0.00164 0.03226 0.01859 -0.11015 101 2PZ 0.37147 0.02404 0.11465 0.10802 0.14540 102 3S -0.10471 -0.01486 -0.12289 -0.21066 1.55180 103 3PX -0.06330 -0.02786 -0.01114 -0.11734 0.25535 104 3PY 0.04744 -0.01875 0.08643 0.01631 -0.21827 105 3PZ 0.33434 0.02794 0.14561 0.13469 0.34025 106 4XX -0.00340 0.00030 0.00110 0.00396 -0.02420 107 4YY -0.00369 -0.00019 0.00184 0.00257 -0.02402 108 4ZZ 0.01305 0.00099 0.00509 0.00647 -0.02400 109 4XY -0.00119 -0.00005 -0.00073 -0.00086 -0.00133 110 4XZ 0.00367 0.00275 0.00692 0.01218 0.00659 111 4YZ -0.00368 0.00065 -0.01087 -0.00776 -0.00527 112 11 H 1S 0.03817 0.00702 0.02286 0.04152 -0.07290 113 2S 0.03982 0.03763 0.03305 0.22615 -1.05053 114 12 H 1S 0.03643 0.00091 0.03209 0.02755 -0.07337 115 2S 0.03572 -0.02102 0.14600 0.08551 -1.01296 116 13 H 1S -0.00166 0.00038 -0.00209 -0.00206 0.00502 117 2S -0.00911 0.00183 0.00523 0.01577 -0.47852 118 14 N 1S 0.00057 0.00017 -0.00026 0.00000 0.00860 119 2S -0.00068 -0.00011 0.00111 0.00158 -0.02984 120 2PX -0.00258 0.00086 0.00163 -0.00064 -0.01958 121 2PY -0.00054 0.00156 0.00073 -0.00171 -0.00090 122 2PZ 0.00996 0.41501 0.11430 -0.34173 -0.04856 123 3S -0.00710 -0.00452 0.00302 -0.01222 0.00006 124 3PX -0.00357 0.00007 0.00014 -0.00772 0.03639 125 3PY -0.00190 -0.00105 0.00074 -0.00301 0.03705 126 3PZ 0.01200 0.31757 0.09963 -0.29517 -0.04478 127 4XX -0.00004 0.00009 0.00015 0.00011 0.00103 128 4YY 0.00042 0.00008 0.00007 -0.00003 0.00239 129 4ZZ 0.00014 -0.00010 0.00011 0.00043 -0.00371 130 4XY -0.00035 0.00014 -0.00014 -0.00028 0.00175 131 4XZ 0.00622 0.02822 0.00062 0.00569 0.00249 132 4YZ 0.00034 0.00881 -0.00131 0.00143 0.00055 133 15 O 1S -0.00004 -0.00003 0.00014 0.00022 -0.00556 134 2S 0.00045 0.00006 0.00017 -0.00065 0.00725 135 2PX 0.00168 -0.00106 -0.00037 -0.00030 0.00979 136 2PY 0.00047 -0.00147 -0.00062 -0.00049 0.01545 137 2PZ -0.00296 -0.32569 -0.08812 0.16487 0.01829 138 3S -0.00085 -0.00058 -0.00165 -0.00105 0.06441 139 3PX 0.00149 -0.00066 -0.00109 0.00042 0.01817 140 3PY -0.00016 -0.00154 -0.00073 -0.00024 0.03196 141 3PZ -0.00767 -0.29603 -0.07227 0.17463 0.02170 142 4XX 0.00009 0.00000 0.00021 -0.00004 -0.00171 143 4YY 0.00006 -0.00001 0.00023 -0.00006 -0.00268 144 4ZZ 0.00013 -0.00010 0.00022 0.00008 -0.00325 145 4XY 0.00003 0.00002 0.00003 0.00008 0.00024 146 4XZ -0.00024 0.00176 0.00220 0.00060 0.00033 147 4YZ -0.00005 0.00346 0.00169 -0.00849 -0.00153 148 16 O 1S -0.00004 -0.00008 0.00008 0.00002 -0.00302 149 2S 0.00034 0.00010 -0.00020 -0.00013 0.00897 150 2PX 0.00378 -0.00043 -0.00097 0.00128 0.01005 151 2PY 0.00103 -0.00119 -0.00043 0.00034 -0.00041 152 2PZ -0.06767 -0.33007 -0.03814 0.17840 0.02381 153 3S 0.00026 0.00174 -0.00108 0.00023 0.01476 154 3PX 0.00313 0.00029 -0.00106 0.00204 0.00785 155 3PY 0.00100 -0.00154 0.00024 0.00083 -0.00963 156 3PZ -0.04857 -0.29846 -0.05553 0.17863 0.02327 157 4XX 0.00017 0.00008 -0.00001 0.00003 0.00036 158 4YY -0.00003 -0.00002 -0.00009 0.00000 0.00060 159 4ZZ 0.00007 -0.00007 0.00000 -0.00001 -0.00011 160 4XY -0.00005 -0.00009 0.00010 -0.00007 0.00028 161 4XZ -0.00093 0.00349 0.00002 -0.00518 -0.00100 162 4YZ 0.00259 -0.00152 -0.00356 0.00631 0.00099 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08755 0.10498 0.15001 0.15455 0.15872 1 1 C 1S -0.03327 -0.01222 0.07037 -0.00990 0.02208 2 2S 0.05728 0.00494 -0.12390 0.00290 -0.00134 3 2PX 0.12514 0.14961 -0.18928 0.04437 -0.08667 4 2PY 0.04815 0.10688 -0.00498 0.00248 0.00139 5 2PZ 0.00477 0.03798 -0.04111 -0.27001 -0.00407 6 3S 0.50706 0.37406 -0.87917 0.29148 -0.76773 7 3PX 0.44248 0.40248 -0.89470 0.03880 0.09983 8 3PY -0.03999 0.21244 -0.19126 -0.06454 0.22315 9 3PZ 0.00783 0.02913 -0.09015 -0.49742 -0.04291 10 4XX -0.01811 -0.00373 0.00229 -0.00154 0.00341 11 4YY 0.00996 0.00845 0.01199 0.00035 -0.00583 12 4ZZ 0.00171 -0.00422 -0.00130 -0.00081 0.00369 13 4XY -0.01521 -0.00102 0.01394 -0.00568 -0.00233 14 4XZ 0.00078 -0.00067 -0.00394 -0.01682 -0.00293 15 4YZ -0.00045 0.00107 -0.00089 -0.00742 -0.00002 16 2 C 1S -0.06096 -0.00185 -0.03367 -0.00509 0.03590 17 2S 0.09849 -0.00225 0.06974 0.01216 -0.05607 18 2PX 0.03375 0.04681 -0.00244 0.01899 -0.05616 19 2PY 0.15384 0.06616 0.10202 0.00255 -0.22356 20 2PZ -0.01217 -0.01884 0.04936 0.26031 0.01820 21 3S 1.10201 0.06616 0.28717 0.00019 -0.48393 22 3PX 0.02832 0.05559 0.26917 0.01535 -0.12613 23 3PY 0.36697 0.12604 0.53979 0.08846 -0.88615 24 3PZ -0.01907 -0.02341 0.09783 0.49383 0.04071 25 4XX 0.01255 0.00825 -0.00405 -0.00111 0.00367 26 4YY -0.01990 -0.00761 -0.00398 -0.00097 0.00203 27 4ZZ -0.00116 -0.00105 0.00098 0.00066 0.00079 28 4XY -0.00925 0.00207 -0.00484 0.00188 0.00122 29 4XZ -0.00088 0.00203 0.00154 0.00382 0.00209 30 4YZ -0.00048 -0.00190 0.00214 0.01439 0.00025 31 3 C 1S -0.02936 0.01072 -0.01593 -0.00149 -0.01877 32 2S 0.05224 -0.01627 0.06490 -0.00568 0.00118 33 2PX 0.05610 0.05808 -0.10114 0.03615 0.03567 34 2PY -0.06859 0.05194 0.13858 -0.04257 -0.03438 35 2PZ -0.00589 -0.00366 0.06806 0.33383 0.03875 36 3S 0.37864 -0.25475 -0.23633 -0.05171 0.78987 37 3PX -0.06128 0.06801 0.17780 0.16277 -0.06027 38 3PY -0.17583 0.09213 -0.01377 -0.18412 0.13026 39 3PZ 0.00098 -0.00415 0.10019 0.51712 0.05840 40 4XX -0.00289 0.02169 0.00382 -0.00397 0.00641 41 4YY -0.00664 -0.02114 -0.01121 -0.00026 -0.00288 42 4ZZ 0.00467 -0.00024 0.00147 0.00239 -0.00131 43 4XY 0.02685 0.00061 -0.02716 0.00596 0.00983 44 4XZ -0.00075 -0.00025 0.00137 0.00806 0.00017 45 4YZ 0.00060 -0.00058 -0.00152 -0.00539 -0.00145 46 4 H 1S -0.07522 -0.02633 -0.03741 -0.00035 0.02800 47 2S -1.04370 -0.27979 -0.79853 -0.09321 1.26188 48 5 C 1S -0.02959 0.00429 -0.03289 0.01293 -0.02303 49 2S 0.05475 -0.00938 0.00836 -0.02203 0.06551 50 2PX -0.08129 0.04798 -0.15340 0.03591 -0.00494 51 2PY 0.08145 0.02509 0.13646 -0.03219 -0.01193 52 2PZ 0.01786 -0.00032 -0.05681 -0.27739 -0.03417 53 3S 0.38089 -0.01026 1.12129 -0.16746 -0.03769 54 3PX -0.43761 0.15195 -0.31428 0.17233 -0.26921 55 3PY 0.06843 -0.02638 0.01937 -0.11932 0.32041 56 3PZ 0.02896 0.00024 -0.10455 -0.50908 -0.05939 57 4XX -0.00373 -0.00704 0.00708 -0.00110 0.00751 58 4YY -0.00436 0.00980 -0.00414 0.00343 -0.01759 59 4ZZ 0.00221 -0.00108 -0.00499 -0.00015 0.00380 60 4XY 0.02553 -0.00745 0.01530 -0.00386 0.00282 61 4XZ -0.00043 -0.00166 0.00217 0.01232 0.00031 62 4YZ 0.00063 -0.00188 -0.00352 -0.01424 -0.00341 63 6 C 1S -0.02392 0.00882 0.02254 0.00472 -0.03978 64 2S 0.05494 -0.00319 -0.05258 -0.01725 0.07185 65 2PX -0.01087 0.10177 -0.03838 0.00996 -0.02236 66 2PY -0.05188 0.15404 0.14145 -0.00863 -0.15840 67 2PZ 0.00499 -0.03211 -0.06313 -0.27533 -0.06475 68 3S 0.07779 -0.30669 -0.09771 0.02685 0.48595 69 3PX -0.13558 0.38017 0.04056 0.09345 -0.32404 70 3PY -0.26814 0.44246 0.68218 0.06722 -0.64946 71 3PZ 0.01072 -0.01988 -0.10576 -0.52296 -0.07955 72 4XX 0.01214 -0.01656 0.00512 -0.00008 0.00955 73 4YY -0.02486 0.01430 0.00114 0.00098 -0.02281 74 4ZZ 0.00435 0.00203 -0.00156 -0.00056 0.00404 75 4XY -0.01179 -0.00106 0.02065 -0.00646 -0.00294 76 4XZ 0.00070 0.00060 0.00097 0.00433 0.00147 77 4YZ -0.00122 -0.00057 0.00437 0.02144 0.00146 78 7 H 1S -0.08150 0.02443 -0.05180 0.02059 -0.03168 79 2S -0.73584 0.18307 -0.93577 0.33890 -0.40674 80 8 C 1S -0.03607 0.01430 0.00470 -0.00516 -0.00592 81 2S 0.08040 -0.02690 0.00691 0.01292 -0.00414 82 2PX -0.13258 0.13837 -0.12802 0.05096 -0.17745 83 2PY -0.05102 0.06040 -0.01542 0.00103 -0.09146 84 2PZ -0.01734 0.02116 0.07346 0.32947 0.05538 85 3S 0.22180 -0.10720 -0.49004 0.01438 0.31953 86 3PX -0.00613 0.10886 -0.39549 -0.00630 -0.00733 87 3PY -0.13767 -0.03508 -0.21620 -0.02694 0.11061 88 3PZ -0.02539 0.02057 0.11199 0.52332 0.07644 89 4XX -0.02633 0.02159 -0.00377 0.00079 -0.01877 90 4YY 0.01241 -0.01688 -0.00174 -0.00302 0.02177 91 4ZZ 0.00585 -0.00280 0.00383 0.00015 0.00128 92 4XY -0.01973 0.00584 -0.01678 0.00486 -0.00437 93 4XZ -0.00004 -0.00134 -0.00187 -0.00776 -0.00241 94 4YZ 0.00081 0.00181 -0.00007 -0.00229 0.00153 95 9 H 1S -0.07964 -0.01958 0.07026 -0.01869 0.00814 96 2S -0.83379 -0.73289 1.47280 -0.21400 0.28578 97 10 N 1S 0.05771 -0.00336 -0.02795 0.01418 0.02079 98 2S -0.10495 0.00208 0.06771 -0.02627 -0.03619 99 2PX 0.03910 0.20067 0.00683 -0.00018 0.17880 100 2PY -0.02288 0.23468 0.07818 -0.05023 0.15711 101 2PZ -0.05606 0.00840 0.01430 -0.08798 -0.02169 102 3S -0.69430 0.07063 0.20859 -0.26380 -0.26467 103 3PX 0.09002 0.45485 0.06655 -0.00122 0.47874 104 3PY -0.01101 0.56765 0.16323 -0.13144 0.37060 105 3PZ -0.10751 0.01898 0.00104 -0.21400 -0.03836 106 4XX 0.01086 -0.01037 -0.01105 0.00342 -0.00356 107 4YY 0.01221 0.00877 0.00166 -0.00003 0.00988 108 4ZZ 0.00819 -0.00141 0.00135 0.00031 0.00356 109 4XY -0.00778 -0.00045 0.00577 -0.00036 -0.00393 110 4XZ 0.00138 0.00446 -0.00442 -0.01442 0.00017 111 4YZ -0.00042 0.00537 0.00350 0.01352 0.00231 112 11 H 1S 0.02752 -0.06485 -0.04678 -0.00325 -0.06071 113 2S 0.31973 -1.01055 -0.38150 0.23382 -0.72557 114 12 H 1S 0.03424 0.06543 0.01734 -0.02715 0.06990 115 2S 0.38993 1.01561 0.12758 -0.04993 0.94097 116 13 H 1S -0.09311 0.04537 0.05013 -0.00485 -0.09645 117 2S -0.54673 0.78883 0.82373 0.05216 -1.13120 118 14 N 1S 0.04984 -0.04081 0.02686 -0.00872 0.04877 119 2S -0.12167 0.10041 -0.06122 0.02200 -0.11073 120 2PX -0.11844 0.08947 -0.05298 0.00733 -0.04701 121 2PY -0.03854 0.02991 -0.01228 -0.00161 -0.02265 122 2PZ 0.01006 -0.01232 -0.03307 -0.14481 -0.02476 123 3S -0.47461 0.41228 -0.36454 0.08760 -0.56630 124 3PX -0.04589 0.03021 -0.09118 -0.02013 0.08385 125 3PY 0.03346 0.04695 0.01433 -0.01751 -0.03975 126 3PZ 0.00982 -0.00895 -0.03627 -0.16480 -0.02413 127 4XX 0.01268 -0.01295 0.00347 -0.00084 0.01628 128 4YY 0.01171 -0.00612 0.01091 -0.00319 0.00793 129 4ZZ -0.00689 0.00604 -0.00316 0.00192 -0.00740 130 4XY 0.00041 0.00254 0.00994 -0.00229 -0.00570 131 4XZ -0.00071 0.00101 0.00327 0.01522 0.00269 132 4YZ -0.00020 0.00044 0.00103 0.00492 0.00096 133 15 O 1S -0.01509 0.01096 -0.00127 0.00346 -0.01970 134 2S 0.03966 -0.02178 -0.00419 -0.00549 0.05071 135 2PX 0.05701 -0.02543 -0.01514 -0.00003 0.03933 136 2PY 0.05932 -0.03703 0.07247 -0.02141 0.04652 137 2PZ -0.00443 0.00593 0.01377 0.05886 0.00904 138 3S 0.15267 -0.10098 0.06151 -0.04688 0.17799 139 3PX 0.05517 -0.03836 0.00033 -0.00334 0.03190 140 3PY 0.11517 -0.07487 0.07312 -0.03577 0.13805 141 3PZ -0.00528 0.00522 0.01440 0.06395 0.00869 142 4XX 0.00025 0.00016 -0.00047 0.00040 0.00173 143 4YY 0.00287 0.00258 -0.00381 0.00095 0.00315 144 4ZZ -0.00065 0.00421 -0.00307 0.00168 -0.00213 145 4XY -0.00093 0.00034 -0.00609 0.00069 0.00296 146 4XZ -0.00001 -0.00010 -0.00011 -0.00027 -0.00001 147 4YZ 0.00025 -0.00042 -0.00112 -0.00508 -0.00109 148 16 O 1S -0.01427 0.01063 -0.00741 0.00386 -0.01959 149 2S 0.03920 -0.02260 0.01818 -0.00882 0.04188 150 2PX 0.07378 -0.05981 0.02033 -0.00763 0.07442 151 2PY -0.01775 0.03530 0.01559 -0.00008 -0.05793 152 2PZ -0.00443 0.00353 0.01310 0.05707 0.00865 153 3S 0.10846 -0.12488 0.05048 -0.03636 0.24159 154 3PX 0.09421 -0.08962 0.04627 -0.01795 0.13263 155 3PY -0.04956 0.06145 -0.01083 0.01749 -0.12798 156 3PZ -0.00454 0.00454 0.01454 0.06352 0.00994 157 4XX -0.00005 0.00243 0.00279 -0.00103 -0.00149 158 4YY 0.00255 -0.00129 -0.00242 0.00077 0.00051 159 4ZZ -0.00074 0.00294 -0.00143 0.00086 -0.00466 160 4XY 0.00063 -0.00081 0.00023 0.00040 -0.00061 161 4XZ 0.00020 -0.00018 -0.00069 -0.00296 -0.00050 162 4YZ -0.00025 0.00051 0.00092 0.00415 0.00085 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18433 0.19678 0.24134 0.27583 0.28623 1 1 C 1S 0.05542 0.03789 0.06313 -0.00425 0.02579 2 2S -0.13575 -0.02846 -0.11869 0.00197 -0.03794 3 2PX -0.03666 -0.00690 0.09681 0.07460 0.14553 4 2PY -0.08897 -0.03573 0.07466 -0.04062 -0.19130 5 2PZ 0.02909 -0.00828 0.01256 -0.00148 0.00836 6 3S -0.25003 -1.27003 -0.90431 0.19417 -0.67018 7 3PX -0.65811 0.26524 -0.19358 0.64068 1.02656 8 3PY -0.57923 -0.17008 0.64119 -0.53889 -1.41049 9 3PZ 0.03545 -0.01618 0.04731 -0.01173 -0.00531 10 4XX 0.00812 -0.01074 -0.02193 0.01865 0.01779 11 4YY 0.00963 0.00898 0.02687 -0.01869 -0.01059 12 4ZZ -0.00605 0.00220 0.00013 0.00001 -0.00257 13 4XY -0.01567 -0.01003 0.00320 -0.00778 -0.02104 14 4XZ 0.00043 -0.00033 0.00191 -0.00043 -0.00003 15 4YZ 0.00141 -0.00044 0.00167 -0.00038 0.00067 16 2 C 1S -0.08670 -0.00611 0.01595 -0.04502 -0.06364 17 2S 0.18927 -0.02730 0.01247 0.04771 0.05199 18 2PX 0.01370 0.14651 0.09517 -0.11372 0.06513 19 2PY 0.06961 0.04369 0.00406 -0.13450 -0.12283 20 2PZ -0.01610 0.00526 -0.00621 -0.00044 -0.00494 21 3S 0.75059 0.72395 -1.10659 1.26994 2.23482 22 3PX 0.27757 0.57079 0.82332 -0.40173 0.58580 23 3PY 0.98518 -0.25569 0.29985 -0.65432 -0.83202 24 3PZ -0.02413 0.00851 -0.02258 0.00043 -0.00993 25 4XX -0.02607 0.00634 0.01548 -0.01319 -0.02035 26 4YY 0.00361 0.00185 -0.02212 0.00513 0.01506 27 4ZZ 0.00491 -0.00480 0.00428 0.00071 -0.00149 28 4XY 0.00990 0.01330 0.02854 -0.00076 0.02893 29 4XZ 0.00090 -0.00011 0.00044 0.00004 0.00050 30 4YZ -0.00150 0.00042 -0.00040 0.00000 -0.00047 31 3 C 1S 0.00299 0.02008 -0.13760 0.02729 0.03988 32 2S 0.02461 -0.06525 0.22269 -0.04183 -0.02182 33 2PX 0.05418 0.14781 0.06316 -0.06447 -0.05235 34 2PY 0.03379 0.08677 -0.03327 -0.07144 -0.07828 35 2PZ -0.02242 0.00950 -0.02897 0.00439 -0.00521 36 3S -0.60892 0.05779 2.44180 -0.70847 -1.53331 37 3PX 0.34245 -0.06561 0.53760 -0.20898 -0.33318 38 3PY -0.25675 0.60150 -0.27163 -0.30681 -0.23893 39 3PZ -0.04870 0.02996 -0.09505 0.01475 -0.00424 40 4XX 0.00645 0.01661 -0.01685 0.00938 0.00344 41 4YY -0.01454 -0.00696 -0.01326 -0.00608 -0.00313 42 4ZZ 0.00374 -0.00481 0.01365 -0.00205 -0.00204 43 4XY 0.00937 0.00593 0.00966 0.00179 0.02540 44 4XZ 0.00006 -0.00024 0.00179 -0.00062 0.00171 45 4YZ -0.00103 0.00006 -0.00163 0.00031 -0.00153 46 4 H 1S -0.02671 0.01979 -0.02872 0.05010 0.10501 47 2S -1.33415 -0.20204 -0.14540 0.49920 0.14576 48 5 C 1S 0.07662 -0.06656 -0.06849 -0.00055 -0.02803 49 2S -0.17743 0.15355 0.08577 -0.03505 0.02663 50 2PX 0.07888 -0.08317 0.13705 -0.13020 -0.08152 51 2PY -0.16844 -0.00566 -0.11239 -0.03523 -0.12839 52 2PZ 0.01137 -0.00434 0.00938 -0.00249 0.00324 53 3S -0.51797 0.77166 1.61111 0.19675 1.08963 54 3PX 0.75849 -0.52257 0.97612 -0.72977 -0.90898 55 3PY -1.01601 0.34998 -0.62258 -0.83034 -0.84668 56 3PZ 0.01673 -0.00468 0.01460 -0.00693 0.00085 57 4XX 0.01868 -0.00219 -0.00192 0.02311 0.02694 58 4YY 0.00106 -0.00172 -0.00849 -0.02484 -0.02750 59 4ZZ -0.00606 0.00100 0.00104 -0.00073 -0.00113 60 4XY 0.00789 -0.02323 -0.01399 0.01109 -0.02653 61 4XZ -0.00106 0.00013 -0.00052 0.00002 -0.00045 62 4YZ 0.00014 -0.00009 0.00067 -0.00042 0.00015 63 6 C 1S -0.04274 -0.07847 0.05495 -0.04058 0.02144 64 2S 0.03591 0.19361 -0.14835 0.05456 0.00639 65 2PX 0.01666 -0.05849 -0.06751 -0.03634 0.12745 66 2PY -0.12682 -0.06784 -0.05701 0.09906 0.08360 67 2PZ 0.00401 -0.00595 0.01716 -0.00488 0.01065 68 3S 1.10681 0.60030 -0.19193 0.58680 -1.04424 69 3PX 0.01914 -0.09382 -0.59844 -0.20826 0.82131 70 3PY 0.01411 -0.88499 0.57638 0.86112 0.11045 71 3PZ 0.02862 -0.01909 0.04899 -0.00267 0.00429 72 4XX -0.00468 -0.02832 0.02822 0.00301 0.01583 73 4YY 0.00129 0.01858 -0.01719 -0.01664 -0.00884 74 4ZZ -0.00147 0.00406 -0.00499 0.00406 -0.00313 75 4XY -0.00006 0.00512 0.00226 0.00601 -0.01005 76 4XZ -0.00038 0.00042 -0.00156 0.00047 -0.00071 77 4YZ -0.00164 0.00055 -0.00196 0.00018 -0.00015 78 7 H 1S 0.06644 0.03118 0.02133 -0.03617 0.10089 79 2S 1.64212 -0.88365 0.53665 -0.18617 -0.24410 80 8 C 1S -0.00609 0.10737 0.02594 0.04877 0.03332 81 2S 0.03354 -0.19169 -0.02665 -0.15205 -0.01408 82 2PX -0.04981 0.29144 0.04100 -0.09499 0.00404 83 2PY 0.05517 0.09000 -0.12641 -0.04196 -0.25435 84 2PZ -0.00959 0.00344 -0.01107 0.00210 -0.00634 85 3S -0.54753 -0.84983 -1.09756 -1.10664 -0.76433 86 3PX -0.55860 1.24033 -0.84860 -1.12431 0.40095 87 3PY -0.16427 0.20328 -0.35171 -0.54229 -1.37771 88 3PZ -0.02193 0.00615 -0.02798 0.00403 -0.01284 89 4XX -0.00284 0.03100 -0.02574 -0.01247 0.00779 90 4YY -0.00976 0.00990 0.01541 -0.00717 0.01769 91 4ZZ 0.00493 -0.01553 0.00518 0.00442 -0.00694 92 4XY -0.00287 0.00524 0.03615 -0.02449 0.01816 93 4XZ -0.00012 -0.00029 0.00040 -0.00029 0.00052 94 4YZ 0.00039 0.00020 -0.00066 0.00033 -0.00036 95 9 H 1S 0.03979 -0.03653 -0.02924 0.02959 0.01003 96 2S 0.98627 0.23628 0.17166 -0.44791 -0.30592 97 10 N 1S -0.00254 0.00115 0.04906 -0.00638 -0.01535 98 2S -0.00152 -0.01830 -0.06549 0.00955 -0.02697 99 2PX 0.08406 -0.05068 0.13794 -0.03752 0.05529 100 2PY 0.00707 -0.01261 -0.14881 0.01967 -0.07619 101 2PZ 0.02394 -0.01482 0.01073 -0.00581 0.03229 102 3S 0.00459 0.17054 -0.92577 0.09836 0.59465 103 3PX 0.24312 -0.18526 0.56882 -0.05328 -0.10754 104 3PY 0.08233 0.03646 -0.64357 0.15195 0.16077 105 3PZ 0.04838 -0.02044 0.03338 -0.01027 0.04861 106 4XX -0.01267 -0.01581 0.00815 -0.00632 -0.00468 107 4YY 0.01206 0.01504 0.00704 0.00559 -0.00198 108 4ZZ -0.00303 -0.00436 0.01525 -0.00214 -0.01964 109 4XY -0.00189 -0.00084 -0.02645 0.00372 0.00889 110 4XZ -0.00011 -0.00400 0.00520 -0.00196 -0.00082 111 4YZ -0.00304 -0.00217 -0.00625 -0.00015 0.00109 112 11 H 1S -0.06251 -0.03774 -0.01769 -0.01561 0.00506 113 2S -0.45449 0.15150 -0.07890 -0.00493 -0.20886 114 12 H 1S 0.05468 0.05061 -0.02449 0.02968 0.00923 115 2S 0.17241 0.03008 -0.19863 0.09079 -0.21492 116 13 H 1S -0.02503 0.00882 -0.00378 -0.05833 -0.03049 117 2S -0.63548 -1.16664 0.43165 0.36350 0.61916 118 14 N 1S 0.00852 -0.10846 -0.02180 -0.06221 0.04420 119 2S -0.01571 0.23251 0.04950 0.09866 -0.08595 120 2PX -0.05435 0.24672 -0.04903 -0.34996 0.25431 121 2PY 0.01038 0.07774 -0.13978 -0.06812 -0.11408 122 2PZ 0.00334 -0.00200 0.00473 0.00038 0.00215 123 3S -0.17737 1.46451 0.20848 0.98163 -0.69396 124 3PX -0.24905 0.58230 -0.30341 -1.17281 0.50705 125 3PY 0.12795 0.28711 -0.57173 -0.14156 -0.02921 126 3PZ 0.00732 -0.00404 0.01157 0.00342 0.00106 127 4XX 0.00709 -0.03761 0.01058 -0.02130 0.02876 128 4YY 0.00012 -0.02917 -0.02063 -0.02542 0.00838 129 4ZZ 0.00158 0.00633 0.01075 0.02382 -0.01638 130 4XY -0.00263 -0.00677 -0.02415 0.01462 -0.03238 131 4XZ -0.00028 0.00038 -0.00055 0.00023 -0.00048 132 4YZ -0.00009 0.00034 -0.00010 0.00033 -0.00015 133 15 O 1S -0.00642 0.00570 0.04721 0.05453 -0.00779 134 2S 0.01778 -0.02206 -0.11862 -0.13135 0.00306 135 2PX 0.05707 -0.02865 -0.10475 0.04977 -0.09657 136 2PY -0.01615 -0.14938 -0.13387 -0.20232 0.06244 137 2PZ -0.00238 0.00094 -0.00146 0.00137 -0.00020 138 3S 0.08430 -0.01249 -0.60193 -0.67001 0.20551 139 3PX 0.07907 -0.08253 -0.09958 0.13977 -0.15939 140 3PY 0.02899 -0.10886 -0.38982 -0.53562 0.17078 141 3PZ -0.00286 0.00089 -0.00024 0.00214 -0.00091 142 4XX -0.00056 -0.00921 0.00690 -0.00158 0.00188 143 4YY 0.00164 0.01009 -0.01339 -0.01212 -0.00088 144 4ZZ 0.00186 -0.00117 0.00181 0.01194 -0.01113 145 4XY 0.00463 0.01379 -0.00347 -0.01015 0.00957 146 4XZ 0.00010 -0.00001 0.00006 0.00003 -0.00018 147 4YZ -0.00002 -0.00019 0.00020 0.00009 0.00009 148 16 O 1S 0.01823 0.01014 0.00140 0.07136 -0.04943 149 2S -0.04714 -0.02721 -0.00118 -0.17897 0.10111 150 2PX -0.03848 -0.11806 0.06537 -0.16549 0.14230 151 2PY -0.06333 0.08512 0.04509 0.19549 -0.19839 152 2PZ -0.00206 0.00055 -0.00172 -0.00046 -0.00082 153 3S -0.21194 -0.12995 0.01528 -0.93181 0.60655 154 3PX -0.09982 -0.17925 0.09766 -0.35185 0.29933 155 3PY 0.04423 0.06290 0.11383 0.59028 -0.36064 156 3PZ -0.00238 0.00099 -0.00321 -0.00101 -0.00043 157 4XX -0.00941 0.00590 -0.00679 -0.01250 -0.00721 158 4YY 0.00346 -0.00519 -0.00141 -0.00468 -0.00741 159 4ZZ -0.00052 0.00015 0.00610 0.00832 -0.01063 160 4XY 0.01046 -0.01067 0.00138 0.01608 0.01020 161 4XZ 0.00005 0.00003 0.00003 0.00005 0.00009 162 4YZ 0.00004 0.00005 -0.00010 0.00010 -0.00013 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.29326 0.32084 0.35839 0.39670 0.45149 1 1 C 1S -0.04341 0.04737 0.03683 0.02478 0.00661 2 2S 0.06021 -0.08792 0.04863 -0.07374 0.00817 3 2PX -0.17535 0.02394 0.08515 -0.01418 0.01057 4 2PY -0.15085 -0.00777 -0.08173 0.21316 0.08007 5 2PZ 0.02114 0.01200 -0.02910 0.00207 -0.04029 6 3S 1.06028 -0.96658 -2.12858 -0.21927 -0.27980 7 3PX -0.94945 -0.23958 0.89439 0.34866 -0.98897 8 3PY -0.82533 -0.23423 0.34836 -0.87029 2.92342 9 3PZ 0.00876 0.04358 -0.02809 -0.00197 0.06007 10 4XX -0.00165 -0.01485 -0.01532 -0.00053 -0.01071 11 4YY -0.00363 0.01559 0.03088 0.01439 0.00520 12 4ZZ 0.00202 -0.00039 -0.00228 -0.00981 0.00444 13 4XY -0.00912 -0.04252 0.00750 -0.03235 0.01341 14 4XZ -0.00027 0.00238 -0.00105 0.00042 0.00286 15 4YZ 0.00138 0.00244 -0.00251 0.00032 -0.00075 16 2 C 1S 0.01868 -0.02728 0.02449 -0.02102 -0.01390 17 2S -0.02534 0.09104 -0.02889 0.03073 0.04499 18 2PX 0.08981 0.08623 0.07923 0.19540 -0.34238 19 2PY 0.06386 -0.21229 -0.00351 -0.12161 0.01575 20 2PZ -0.00576 -0.00373 0.00272 -0.00061 0.00550 21 3S -0.47044 -0.04661 -0.60076 0.14023 -0.27426 22 3PX 0.11814 0.47817 1.68026 0.35963 -2.40641 23 3PY 0.56923 -0.58481 -0.24353 -0.67254 0.43844 24 3PZ -0.00709 -0.02536 0.01564 -0.00605 -0.00675 25 4XX -0.00972 0.00950 0.03176 0.00499 0.00038 26 4YY 0.01104 -0.02386 -0.02582 -0.01023 -0.01857 27 4ZZ 0.00072 0.00818 -0.00248 0.00239 0.00840 28 4XY -0.01393 -0.00146 0.01984 -0.02721 -0.00487 29 4XZ 0.00089 0.00042 -0.00140 -0.00021 -0.00196 30 4YZ -0.00103 -0.00039 0.00075 0.00001 0.00192 31 3 C 1S 0.04028 -0.02355 0.05847 0.02264 -0.00157 32 2S -0.02241 0.02668 -0.02233 -0.03084 -0.05043 33 2PX -0.00273 0.34628 -0.07695 0.03027 0.34680 34 2PY -0.10804 -0.07977 0.38846 0.04502 0.21327 35 2PZ -0.00924 -0.02786 0.02279 -0.00269 -0.00388 36 3S -1.60878 -0.19199 -1.77354 -0.37951 0.30531 37 3PX 0.34514 2.01287 -0.17103 0.56765 2.31240 38 3PY -0.79432 -0.44650 2.30812 -0.65874 1.90248 39 3PZ -0.03553 -0.11022 0.11521 -0.01708 -0.01071 40 4XX -0.02804 0.00173 0.01729 0.05566 -0.00361 41 4YY 0.02575 -0.02281 0.00495 -0.05375 0.00541 42 4ZZ 0.00247 0.01345 -0.01716 0.00068 0.00111 43 4XY 0.02360 0.03294 0.01870 -0.00036 -0.01000 44 4XZ 0.00189 0.00572 -0.00343 -0.00030 0.00151 45 4YZ -0.00197 -0.00476 0.00413 -0.00106 0.00026 46 4 H 1S 0.01803 -0.07220 -0.05295 -0.08510 -0.07968 47 2S -0.36347 0.51379 0.04491 0.37331 0.18215 48 5 C 1S -0.00637 0.02558 -0.04330 0.03520 0.03264 49 2S -0.01169 -0.08012 -0.03896 0.02629 -0.09960 50 2PX -0.07440 0.03632 0.25821 -0.08778 -0.06345 51 2PY 0.07008 0.21991 0.17013 -0.02530 0.01091 52 2PZ 0.00547 0.01249 -0.00806 0.00129 0.00300 53 3S 0.41325 0.09371 2.16077 -2.24315 -0.39398 54 3PX 0.02953 0.05349 1.11947 0.89515 -1.71761 55 3PY 0.42062 0.62110 -0.18478 1.97067 -1.60021 56 3PZ 0.00970 0.01440 -0.01243 0.01291 -0.00965 57 4XX -0.02409 0.00533 -0.00916 -0.02542 0.02916 58 4YY 0.01940 0.00591 -0.00273 0.00653 -0.01027 59 4ZZ 0.00340 -0.00430 0.00066 0.00944 -0.01322 60 4XY -0.01214 0.00119 0.00793 -0.00166 0.03462 61 4XZ -0.00066 -0.00030 0.00098 0.00008 0.00093 62 4YZ 0.00016 0.00100 0.00004 0.00017 0.00084 63 6 C 1S 0.04923 -0.02199 -0.02229 -0.06297 -0.04293 64 2S -0.10582 -0.01571 0.02811 0.00630 0.03259 65 2PX 0.14305 0.09823 0.22815 0.26208 -0.01080 66 2PY -0.18772 0.10410 -0.04247 0.04495 0.08627 67 2PZ 0.00200 0.03199 0.00356 -0.00088 0.04221 68 3S -0.83473 1.04489 0.29202 2.88422 1.05196 69 3PX 1.19010 1.22248 1.75154 -1.45597 2.62083 70 3PY -0.57862 0.79693 -0.64941 1.49100 -0.13503 71 3PZ 0.01216 0.04035 -0.05321 0.01626 -0.03429 72 4XX 0.01444 -0.01863 -0.01344 -0.00627 -0.04657 73 4YY -0.00232 0.00007 0.00603 -0.00152 0.01337 74 4ZZ -0.00446 0.00665 0.00302 0.00512 0.01435 75 4XY -0.04156 -0.02894 0.00211 0.01924 -0.01126 76 4XZ -0.00073 -0.00332 0.00129 -0.00024 -0.00160 77 4YZ -0.00112 -0.00160 0.00332 -0.00025 0.00166 78 7 H 1S 0.00768 0.01132 -0.01226 -0.04106 -0.05498 79 2S -0.42293 -0.37546 0.36177 -0.09652 -0.05634 80 8 C 1S -0.08809 -0.04908 -0.05283 -0.00773 0.00937 81 2S 0.09777 0.07932 -0.03157 -0.01943 -0.04261 82 2PX 0.17612 0.03547 -0.18844 -0.15267 0.03311 83 2PY -0.10947 0.01204 -0.08929 0.26001 -0.03087 84 2PZ -0.00380 -0.00887 -0.00338 0.00162 -0.00545 85 3S 2.01276 0.87790 1.66434 0.08799 -0.05065 86 3PX 0.55988 -0.28046 -0.73330 -1.31039 0.27620 87 3PY -0.61426 -0.02823 -1.44559 3.21136 -1.79418 88 3PZ -0.01273 -0.01819 0.02076 0.00931 0.00038 89 4XX -0.03594 0.01761 -0.00661 -0.01938 0.01793 90 4YY -0.00577 -0.04056 -0.03758 0.00653 -0.01481 91 4ZZ 0.01318 0.01155 0.01783 0.00508 -0.00315 92 4XY 0.02436 -0.02722 0.00296 0.02881 -0.02839 93 4XZ 0.00004 0.00111 0.00110 -0.00003 0.00179 94 4YZ -0.00011 -0.00186 -0.00043 -0.00008 -0.00204 95 9 H 1S -0.01157 -0.09011 -0.09990 -0.05221 0.00636 96 2S 0.81462 0.46805 -0.41822 -0.01145 0.06344 97 10 N 1S -0.00263 0.04225 -0.05318 0.00097 0.00999 98 2S -0.01970 -0.07500 0.02638 0.03160 0.01282 99 2PX 0.15172 0.17371 -0.13572 -0.08867 0.00717 100 2PY -0.01548 -0.25199 0.07048 -0.06446 0.02346 101 2PZ 0.04058 0.06604 -0.03692 0.00733 0.00642 102 3S 0.07227 -0.87121 1.46846 -0.41509 -0.35533 103 3PX 0.24218 0.52527 -1.17059 0.12477 -0.24483 104 3PY 0.06343 -0.90714 0.53416 -0.12534 -0.70810 105 3PZ 0.04804 0.06709 -0.02392 -0.00892 -0.00484 106 4XX 0.02020 -0.00660 -0.02362 -0.05606 0.00696 107 4YY -0.02091 0.02253 0.00461 0.05532 -0.00032 108 4ZZ -0.01004 0.00382 -0.02860 0.00921 0.01096 109 4XY 0.00993 -0.01675 0.03099 0.00246 -0.00995 110 4XZ 0.00286 0.00029 -0.00408 -0.01067 0.00615 111 4YZ 0.00332 -0.00531 0.00254 -0.01010 0.00600 112 11 H 1S 0.04438 -0.06173 0.05191 -0.16841 0.03538 113 2S -0.47513 -0.20458 0.45309 0.09821 0.33372 114 12 H 1S -0.04452 -0.00632 0.07615 0.15417 -0.08242 115 2S -0.04818 -0.67562 -0.07626 -0.12555 -0.38637 116 13 H 1S -0.06962 -0.00330 -0.01237 0.02048 0.00125 117 2S -0.11865 0.75595 -0.26049 0.26891 0.17751 118 14 N 1S -0.04142 0.01157 0.03305 0.00984 0.00200 119 2S 0.09102 0.00203 -0.04846 -0.02081 -0.00309 120 2PX -0.17823 -0.10178 -0.18541 0.07026 0.17559 121 2PY -0.25721 0.21313 -0.06211 -0.32556 -0.44304 122 2PZ 0.00210 0.00114 0.00313 0.00091 0.00413 123 3S 0.61260 -0.34215 -0.79553 -0.15553 -0.14412 124 3PX -0.31374 -0.39013 -0.91717 0.49435 -0.07704 125 3PY -0.57468 0.62703 0.20877 -2.11952 -0.02262 126 3PZ 0.00677 0.00331 -0.00538 0.00427 -0.00315 127 4XX 0.00441 -0.01544 0.01639 0.00110 0.01365 128 4YY -0.04503 0.02206 -0.00976 0.00700 -0.01737 129 4ZZ 0.01950 0.00740 0.01460 0.00110 0.00228 130 4XY -0.01849 0.03273 -0.00497 0.00666 -0.03666 131 4XZ -0.00002 -0.00057 -0.00033 -0.00004 -0.00040 132 4YZ 0.00021 -0.00057 0.00004 -0.00017 0.00011 133 15 O 1S 0.04897 -0.03417 -0.00083 0.05219 0.02293 134 2S -0.08518 0.09775 0.00695 -0.08872 -0.01865 135 2PX 0.01196 0.11836 0.07784 -0.09282 0.02893 136 2PY -0.25874 0.12862 -0.03910 -0.08811 -0.16851 137 2PZ -0.00042 -0.00320 0.00092 0.00052 0.00144 138 3S -0.71870 0.46605 0.09864 -1.28541 -0.18066 139 3PX -0.03676 0.19383 0.17085 -0.24616 -0.07237 140 3PY -0.51785 0.29795 0.02299 -0.71327 -0.18878 141 3PZ 0.00150 -0.00260 0.00017 0.00472 0.00118 142 4XX 0.00046 -0.00508 -0.00326 0.01635 -0.00461 143 4YY 0.02127 0.00904 0.00962 -0.02069 0.04925 144 4ZZ 0.01360 0.00805 0.00566 0.00485 0.00421 145 4XY 0.00206 -0.00581 0.00548 -0.00946 0.03165 146 4XZ 0.00018 0.00027 -0.00012 0.00005 -0.00029 147 4YZ -0.00009 0.00012 0.00024 0.00018 -0.00006 148 16 O 1S -0.00079 0.02818 0.01070 -0.05009 -0.02430 149 2S 0.02908 -0.05061 0.00329 0.09981 0.00831 150 2PX 0.08208 -0.11741 0.03846 0.15446 0.07296 151 2PY 0.14060 0.06392 0.03449 -0.01158 -0.17970 152 2PZ -0.00056 0.00042 -0.00043 0.00043 -0.00067 153 3S -0.04446 -0.48059 -0.40579 1.19867 0.20362 154 3PX 0.12035 -0.25867 -0.04252 0.62026 0.19050 155 3PY 0.19071 0.16632 0.22610 -0.38734 -0.11558 156 3PZ -0.00182 -0.00103 0.00094 -0.00034 0.00040 157 4XX -0.00385 0.01320 -0.00507 0.00481 -0.03919 158 4YY 0.01538 -0.00038 0.00616 0.00357 -0.01781 159 4ZZ 0.01516 0.00329 0.01101 0.00293 -0.00652 160 4XY -0.01083 -0.00182 0.00903 -0.01859 0.04404 161 4XZ 0.00002 -0.00016 0.00026 -0.00003 0.00033 162 4YZ -0.00003 -0.00014 -0.00018 -0.00005 -0.00019 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.48065 0.50238 0.51813 0.55589 0.56509 1 1 C 1S -0.08508 -0.00003 0.02705 -0.02956 -0.06105 2 2S -0.04120 0.03061 -0.27595 -0.47826 0.09482 3 2PX -0.12214 -0.00591 0.20099 0.12545 -0.00392 4 2PY -0.03342 0.00052 -0.01028 0.13736 -0.53081 5 2PZ 0.03211 0.42949 0.03475 0.00731 0.17449 6 3S 3.13995 -0.01867 -1.05803 1.76425 0.44950 7 3PX -2.35331 0.00762 0.84349 -1.17717 -0.41451 8 3PY -0.64957 0.00110 0.14006 -0.36734 -0.51063 9 3PZ -0.01487 -0.31272 -0.02322 -0.01021 -0.15831 10 4XX -0.03853 0.00146 0.01255 -0.04574 -0.02503 11 4YY -0.00412 0.00567 -0.06847 -0.05562 -0.06619 12 4ZZ 0.01842 -0.00083 0.00287 0.01970 0.04441 13 4XY -0.00951 0.00071 0.02677 0.02399 -0.00560 14 4XZ -0.00016 -0.01058 -0.00047 0.00171 -0.01150 15 4YZ 0.00114 0.00074 -0.00010 0.00208 -0.00258 16 2 C 1S 0.07515 0.00085 -0.02955 0.02282 0.00198 17 2S -0.13015 0.02800 -0.28887 -0.26036 0.01327 18 2PX 0.05710 -0.00791 0.00691 -0.08263 -0.35892 19 2PY 0.14210 -0.01438 0.14494 0.11544 0.07074 20 2PZ 0.01537 0.38672 0.04415 -0.02616 0.08874 21 3S -3.46451 -0.00926 1.45581 -0.98807 -0.74162 22 3PX 0.64561 0.00626 0.02041 0.38326 1.55929 23 3PY 2.13799 0.01243 -1.06800 0.79945 0.09686 24 3PZ -0.00040 -0.26967 -0.03935 0.03060 -0.09296 25 4XX 0.00082 0.00518 -0.05495 -0.04255 -0.02731 26 4YY -0.02509 0.00089 0.00792 -0.01866 0.00001 27 4ZZ 0.00019 -0.00108 0.00402 0.01071 0.00901 28 4XY -0.01252 0.00000 0.01695 0.01850 0.00983 29 4XZ 0.00057 -0.00298 -0.00070 0.00183 0.00693 30 4YZ -0.00134 -0.01527 -0.00151 0.00008 -0.00836 31 3 C 1S 0.06537 0.00188 -0.02077 0.00444 0.06906 32 2S -0.25602 0.03705 -0.24732 -0.63881 -0.03158 33 2PX 0.05598 -0.02283 0.18008 -0.11677 0.16322 34 2PY -0.05540 0.01783 -0.17055 0.07400 -0.39235 35 2PZ 0.00978 0.35853 0.02065 -0.02903 0.07529 36 3S -2.72057 -0.02366 1.54083 -0.05226 0.01158 37 3PX 2.19541 0.00968 -0.95696 1.46975 0.02916 38 3PY -1.92620 -0.01315 0.65522 -1.33844 -1.19535 39 3PZ -0.05170 -0.24971 -0.01984 0.00494 -0.14295 40 4XX -0.03364 0.00786 -0.00792 -0.07521 0.04414 41 4YY -0.01252 0.00611 -0.01187 -0.08583 0.09669 42 4ZZ 0.00274 -0.00166 -0.00086 0.02915 -0.04752 43 4XY 0.00744 -0.00421 -0.03183 -0.05519 0.00887 44 4XZ 0.00266 -0.00558 -0.00071 0.00601 0.00569 45 4YZ -0.00251 0.00236 0.00015 -0.00661 0.00629 46 4 H 1S -0.00211 -0.00154 0.06831 0.00493 -0.01167 47 2S -0.72248 0.00343 0.22604 -0.42738 -0.21616 48 5 C 1S -0.08367 -0.00049 0.03815 -0.02324 0.03111 49 2S -0.13050 0.04771 -0.43799 -0.03394 0.09946 50 2PX 0.09332 0.01196 -0.11607 -0.05900 0.04755 51 2PY -0.00359 -0.03247 0.36021 -0.12531 0.15766 52 2PZ 0.01791 0.42881 0.05134 -0.02283 -0.06582 53 3S 3.42189 -0.06763 -0.61854 0.82355 0.08898 54 3PX 2.22684 -0.03558 -0.44782 0.59512 0.96366 55 3PY -1.53338 0.02740 0.42218 -0.20471 0.56118 56 3PZ -0.02141 -0.30890 -0.03358 0.01510 0.08828 57 4XX -0.04077 0.00566 -0.03429 0.01515 0.06561 58 4YY -0.00812 0.00188 -0.01551 -0.03067 0.04090 59 4ZZ 0.01372 -0.00034 -0.00653 0.00956 -0.03468 60 4XY 0.00719 0.00441 -0.05025 0.00322 0.02490 61 4XZ 0.00035 0.01184 0.00143 -0.00167 -0.00061 62 4YZ -0.00028 -0.00975 -0.00152 0.00086 0.00891 63 6 C 1S -0.08025 -0.00050 0.03102 -0.03506 -0.04236 64 2S -0.21735 0.05254 -0.41005 -0.27546 0.20332 65 2PX 0.03493 -0.01415 0.13520 -0.28648 0.13161 66 2PY 0.02449 0.02297 -0.33549 0.03615 0.12115 67 2PZ 0.02662 0.46844 0.02392 0.02286 -0.13183 68 3S 3.70683 -0.07496 -0.75244 1.54366 0.90694 69 3PX 0.73162 -0.01175 -0.49562 0.23583 -1.25092 70 3PY 2.74560 -0.04656 -0.56530 0.97060 0.95076 71 3PZ 0.00283 -0.34937 -0.01448 -0.02210 0.18096 72 4XX -0.02509 0.00827 -0.08217 -0.02598 -0.01198 73 4YY -0.03685 0.00087 0.01830 -0.05204 0.00337 74 4ZZ 0.01471 -0.00038 0.00004 0.02210 0.01750 75 4XY -0.01761 0.00294 0.00436 0.03728 -0.01747 76 4XZ -0.00112 0.00056 0.00005 -0.00248 0.00307 77 4YZ -0.00054 0.01346 0.00025 -0.00093 -0.01253 78 7 H 1S -0.19952 0.00022 0.14145 0.00401 0.16291 79 2S 1.02645 0.01430 -0.53965 0.27537 0.17231 80 8 C 1S 0.06723 0.00269 -0.05836 0.03491 0.00246 81 2S -0.44497 0.06342 -0.45036 0.06502 0.23934 82 2PX 0.17730 -0.02814 0.02817 -0.51340 -0.14411 83 2PY 0.06541 -0.00706 0.03923 -0.08293 0.23636 84 2PZ 0.01353 0.41144 0.04567 -0.01853 -0.13383 85 3S -2.16707 -0.12386 1.83366 -1.67589 -1.21362 86 3PX -3.48223 0.13925 0.38581 0.27139 -0.51224 87 3PY -0.91382 0.03611 0.25041 0.32348 1.38731 88 3PZ -0.01085 -0.29553 -0.03693 0.02107 0.08694 89 4XX -0.00978 0.00117 -0.01837 -0.01338 0.02260 90 4YY -0.04876 0.01385 -0.12847 0.04552 -0.01329 91 4ZZ -0.00362 -0.00245 0.03330 -0.00382 0.00844 92 4XY 0.02095 -0.00500 0.04102 -0.02293 -0.01898 93 4XZ 0.00050 0.00886 0.00036 0.00123 -0.01157 94 4YZ -0.00085 0.00024 0.00002 -0.00158 -0.00147 95 9 H 1S -0.18808 -0.00303 0.13513 -0.14212 -0.17421 96 2S 1.02356 -0.00350 -0.51658 0.33742 0.33326 97 10 N 1S 0.00705 0.00259 0.00636 0.00563 0.01104 98 2S 0.03517 -0.01972 -0.00217 -0.01118 0.10356 99 2PX 0.02427 -0.03113 -0.06671 0.02221 -0.15887 100 2PY -0.00337 0.02499 0.06216 -0.03009 0.12770 101 2PZ 0.06137 0.10035 -0.01144 0.11254 0.05925 102 3S -1.07457 -0.01956 0.20421 -0.98654 -0.68479 103 3PX 0.36347 0.00378 0.11877 0.39549 0.64086 104 3PY -0.34604 -0.00382 -0.05679 -0.38556 -0.34994 105 3PZ -0.04451 -0.04297 0.02741 -0.08196 -0.01975 106 4XX 0.00061 -0.00706 0.00417 -0.03321 0.04023 107 4YY -0.00861 -0.00627 0.00829 -0.03223 -0.00335 108 4ZZ 0.02204 -0.00357 0.00494 0.04655 0.01492 109 4XY 0.02121 0.00772 -0.03028 0.04498 -0.03211 110 4XZ -0.00257 -0.00755 -0.00089 -0.00224 -0.00687 111 4YZ 0.00299 0.00793 -0.00254 0.00364 0.00169 112 11 H 1S -0.00185 0.01748 -0.05228 -0.03803 -0.03995 113 2S -0.17899 0.02741 0.05633 -0.16482 -0.13408 114 12 H 1S -0.02760 0.01435 -0.02180 -0.06084 -0.11709 115 2S -0.12263 0.02392 0.09269 -0.17872 0.15024 116 13 H 1S -0.23368 0.00238 0.12454 -0.10059 -0.02453 117 2S 1.06974 -0.00415 -0.54247 0.38765 0.32285 118 14 N 1S 0.03616 -0.00325 0.01447 -0.00738 -0.00079 119 2S -0.18973 0.03055 -0.19402 0.27462 0.07366 120 2PX 0.29702 -0.02791 0.06291 -0.23907 -0.03151 121 2PY 0.13170 -0.01010 0.00793 -0.07881 -0.14135 122 2PZ 0.00272 0.11662 0.01075 -0.00201 -0.09966 123 3S -1.14690 0.02862 0.31767 -0.26726 -0.03037 124 3PX -1.22749 0.12273 -0.45433 0.81189 0.40243 125 3PY -0.44014 0.04185 -0.16564 0.14369 -0.38166 126 3PZ 0.00479 -0.06602 -0.00326 -0.00314 0.10698 127 4XX -0.07955 0.01000 -0.03983 0.10034 0.02642 128 4YY 0.03903 -0.00253 -0.00433 -0.00133 0.01234 129 4ZZ 0.01055 -0.00019 -0.00602 0.01027 -0.00264 130 4XY -0.04384 0.00453 -0.01462 0.04572 0.02743 131 4XZ 0.00011 0.00015 0.00053 -0.00095 0.00459 132 4YZ -0.00017 0.00015 0.00000 -0.00012 0.00104 133 15 O 1S 0.00380 -0.00065 0.00443 -0.00324 0.01330 134 2S -0.05700 0.00598 -0.01340 0.08502 -0.05056 135 2PX -0.03282 0.00211 0.00747 0.00344 -0.03917 136 2PY 0.14522 -0.01322 0.03274 -0.08160 -0.00093 137 2PZ 0.00056 0.04699 0.00276 0.00097 -0.03175 138 3S -0.22409 0.03436 -0.21556 0.15406 -0.15934 139 3PX 0.07784 -0.01048 0.05048 -0.06587 -0.08147 140 3PY -0.10556 0.02055 -0.12669 0.14000 -0.16035 141 3PZ -0.00026 -0.01097 0.00002 -0.00082 0.00059 142 4XX 0.00918 -0.00167 0.01339 0.00444 -0.00903 143 4YY -0.09022 0.01039 -0.03801 0.09149 0.00496 144 4ZZ 0.01007 -0.00162 0.01243 -0.00058 -0.01722 145 4XY 0.01631 -0.00172 0.00657 -0.01241 -0.00906 146 4XZ -0.00037 -0.00715 -0.00042 -0.00014 0.00307 147 4YZ 0.00079 0.00793 0.00089 -0.00054 -0.00743 148 16 O 1S 0.00629 -0.00062 0.00171 -0.00654 -0.01523 149 2S -0.06209 0.00407 0.00535 0.09408 0.07903 150 2PX 0.04348 -0.00570 0.03591 -0.04397 0.00935 151 2PY -0.11566 0.00883 -0.01647 0.07320 0.02087 152 2PZ 0.00172 0.04386 0.00629 -0.00354 -0.02380 153 3S -0.19524 0.03436 -0.20637 0.26296 0.29580 154 3PX -0.00115 0.00248 -0.01352 0.08017 0.16065 155 3PY 0.13436 -0.02122 0.11973 -0.18756 -0.16524 156 3PZ -0.00140 -0.00943 -0.00270 0.00252 -0.00566 157 4XX -0.00480 -0.00014 0.00391 0.02560 0.01001 158 4YY -0.07000 0.00721 -0.02277 0.07483 0.02910 159 4ZZ 0.00877 -0.00214 0.01674 -0.00068 0.00797 160 4XY 0.04113 -0.00520 0.02447 -0.04709 -0.01489 161 4XZ -0.00024 -0.00074 -0.00038 0.00042 -0.00288 162 4YZ -0.00022 -0.01035 -0.00105 0.00025 0.00698 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.57083 0.57928 0.58770 0.59519 0.60639 1 1 C 1S 0.01713 -0.00246 0.05398 -0.00199 -0.03976 2 2S -0.01315 -0.04693 -0.17337 -0.19012 -0.30856 3 2PX -0.00624 0.00422 0.28583 -0.05622 -0.04241 4 2PY 0.20766 -0.02317 -0.46944 0.12143 -0.05585 5 2PZ 0.57319 -0.10875 0.03825 0.04503 0.01193 6 3S -0.05341 0.10577 -0.96491 -0.77656 0.18246 7 3PX 0.12950 -0.00844 0.71599 1.14259 0.08597 8 3PY 0.07390 -0.06475 0.42947 -0.77380 0.49462 9 3PZ -0.55549 0.16392 -0.03822 -0.09456 -0.01777 10 4XX 0.00586 -0.01007 0.00574 -0.06364 -0.08421 11 4YY 0.02665 -0.00335 0.02250 -0.03075 -0.07931 12 4ZZ -0.01426 0.00374 -0.01930 0.02221 0.04854 13 4XY 0.00660 -0.00186 -0.02894 0.02453 -0.01795 14 4XZ -0.04129 -0.00409 -0.00427 -0.00072 0.00032 15 4YZ -0.00465 0.02100 -0.00228 -0.00158 -0.00177 16 2 C 1S 0.00594 -0.00364 -0.10073 -0.02623 -0.01373 17 2S 0.01049 -0.00376 -0.16956 0.13798 -0.46751 18 2PX 0.09277 -0.03836 0.11872 -0.36992 -0.08849 19 2PY -0.01294 -0.00975 -0.20589 0.02271 0.10570 20 2PZ 0.37340 0.45107 0.02769 -0.06866 -0.01502 21 3S 0.24422 -0.01270 1.03279 1.19397 0.66673 22 3PX -0.47130 0.12108 0.21006 0.96195 -0.30513 23 3PY -0.01491 -0.00267 -0.80395 -1.17645 0.05993 24 3PZ -0.38592 -0.45755 -0.04182 0.08526 0.02382 25 4XX 0.02118 -0.00268 -0.10458 0.05004 -0.04558 26 4YY 0.00336 -0.00719 -0.10273 -0.01154 -0.08507 27 4ZZ -0.00903 0.00428 0.07878 -0.00364 0.02970 28 4XY -0.00395 -0.00090 0.01341 -0.03451 -0.02545 29 4XZ 0.01914 -0.03005 0.00262 0.00371 0.00050 30 4YZ -0.03061 -0.02700 -0.00236 0.00209 0.00006 31 3 C 1S -0.02356 -0.00282 -0.00600 -0.05264 0.00300 32 2S 0.01991 -0.07535 0.02111 -0.23289 0.09672 33 2PX -0.04314 -0.03312 -0.00647 -0.41452 -0.33387 34 2PY 0.14093 0.02183 0.19221 0.05299 -0.34276 35 2PZ 0.19689 -0.38452 0.05080 0.01023 0.01317 36 3S -0.00024 0.00993 0.53438 0.59409 0.05035 37 3PX -0.09680 -0.02846 -0.75719 -0.89592 0.45596 38 3PY 0.25038 -0.13904 0.25488 -0.05642 0.90544 39 3PZ -0.18573 0.27206 -0.01889 0.06499 -0.00749 40 4XX -0.01265 -0.02067 -0.01899 -0.09914 0.01509 41 4YY -0.02984 -0.01097 0.03759 -0.04727 0.02018 42 4ZZ 0.01640 0.00477 -0.00683 0.03702 -0.00798 43 4XY -0.01038 0.00938 0.02776 0.01001 0.01180 44 4XZ 0.01488 0.02216 -0.00278 -0.00390 -0.00306 45 4YZ 0.02143 -0.00388 0.00699 0.00025 0.00012 46 4 H 1S 0.02455 -0.03149 -0.44509 -0.09649 -0.26408 47 2S 0.06938 0.00883 0.38904 0.53515 -0.02080 48 5 C 1S -0.00960 0.00492 0.02506 0.07704 -0.02189 49 2S -0.02333 0.00231 -0.27369 0.12233 -0.28789 50 2PX 0.03170 -0.00425 -0.36206 0.10851 -0.08788 51 2PY -0.00738 -0.00297 -0.26075 0.24190 -0.11354 52 2PZ -0.19737 0.56830 -0.04942 -0.05458 -0.00856 53 3S -0.00570 -0.03513 -0.81042 -1.14979 0.33273 54 3PX -0.39843 0.05947 0.34176 -0.34019 -0.31089 55 3PY -0.25105 0.09179 1.36116 0.91609 -0.18535 56 3PZ 0.25928 -0.55606 0.06516 0.05859 0.00895 57 4XX -0.01892 0.00679 -0.01733 0.05477 -0.04366 58 4YY -0.01196 0.00258 -0.04505 0.08163 -0.06645 59 4ZZ 0.00999 -0.00351 0.00902 -0.05435 0.02976 60 4XY -0.00560 0.00435 0.01462 0.02439 0.01881 61 4XZ 0.00221 0.03987 -0.00119 -0.00471 -0.00075 62 4YZ 0.02719 -0.02107 0.00337 0.00127 -0.00064 63 6 C 1S 0.01589 -0.00117 -0.00790 0.03636 0.06078 64 2S -0.05584 -0.02149 -0.06542 -0.16077 0.32369 65 2PX -0.05498 -0.04241 -0.17782 -0.34027 0.11792 66 2PY -0.04037 0.02441 0.13424 -0.06166 -0.07077 67 2PZ -0.31944 -0.53215 0.02448 0.05145 -0.00324 68 3S -0.45001 0.08455 -0.05203 -0.52456 -0.58651 69 3PX 0.38445 -0.06163 -0.27713 -0.54862 0.24756 70 3PY -0.32553 0.05212 -0.50302 -0.40051 -0.28779 71 3PZ 0.36952 0.60754 -0.03860 -0.07699 0.00981 72 4XX -0.00137 -0.00134 -0.01303 0.01507 0.10139 73 4YY 0.00613 -0.00343 -0.03390 0.00518 0.09116 74 4ZZ -0.00669 0.00089 0.01162 -0.01981 -0.05710 75 4XY 0.00723 -0.00135 -0.00143 0.01754 -0.00653 76 4XZ 0.00692 -0.01785 0.00279 0.00128 0.00065 77 4YZ -0.03244 -0.03152 0.00003 0.00483 0.00160 78 7 H 1S -0.05183 0.00150 -0.11504 0.17689 -0.23345 79 2S -0.06419 0.00051 -0.24822 -0.37308 -0.03340 80 8 C 1S -0.00384 0.00178 0.01234 -0.03126 -0.00407 81 2S -0.06448 0.01941 -0.19809 0.11481 0.12205 82 2PX 0.04480 0.01092 0.08196 0.34070 0.22694 83 2PY -0.08092 0.02468 0.12167 0.41702 -0.39300 84 2PZ -0.43580 0.09882 -0.04147 0.03321 0.01005 85 3S 0.35316 -0.04305 1.49666 1.03710 -0.01596 86 3PX 0.25153 -0.07356 -0.28546 -0.10103 0.08813 87 3PY -0.46887 0.12876 0.80342 0.59643 -0.08885 88 3PZ 0.31585 -0.12389 0.04690 -0.02493 -0.02106 89 4XX -0.00519 0.00383 -0.00113 0.02637 0.00325 90 4YY -0.00173 0.00353 0.04558 -0.01871 0.01693 91 4ZZ -0.00077 -0.00088 -0.02452 0.00258 0.00051 92 4XY 0.00427 -0.00465 -0.02197 -0.01730 0.02004 93 4XZ -0.03123 -0.01030 -0.00205 0.00179 -0.00009 94 4YZ -0.00621 0.03390 -0.00227 -0.00254 -0.00015 95 9 H 1S 0.04846 -0.03570 0.04424 -0.18419 -0.33643 96 2S -0.10879 0.01669 -0.35579 -0.36002 -0.04282 97 10 N 1S -0.00006 -0.00871 -0.00788 -0.00650 -0.00170 98 2S -0.05435 0.03679 -0.01708 -0.12837 0.00711 99 2PX -0.01125 0.05235 0.03599 0.14314 -0.00899 100 2PY -0.06429 -0.07181 0.00220 -0.13538 -0.00715 101 2PZ 0.08345 -0.28098 -0.03067 -0.00235 -0.01749 102 3S 0.19348 0.01546 0.36024 0.46291 0.13475 103 3PX -0.11306 -0.02916 -0.31809 -0.33388 -0.10114 104 3PY 0.14939 0.08591 0.22316 0.55103 0.06242 105 3PZ -0.04851 0.22642 0.00817 -0.02871 0.01343 106 4XX -0.01791 0.01069 0.03913 -0.01806 -0.02186 107 4YY -0.00468 0.00249 -0.04381 -0.03611 0.03323 108 4ZZ -0.00814 0.01234 -0.01151 -0.00960 -0.00845 109 4XY 0.01431 -0.00064 0.02323 0.05300 -0.00127 110 4XZ -0.01264 0.00166 0.01684 0.00122 -0.01470 111 4YZ -0.00722 -0.00966 0.01334 -0.00536 -0.01647 112 11 H 1S 0.01285 -0.02944 0.22056 0.10044 -0.12727 113 2S 0.06713 -0.04927 -0.02436 -0.16133 0.06817 114 12 H 1S 0.06153 -0.03748 -0.10125 0.09585 0.16741 115 2S -0.05894 -0.02899 0.13427 0.12947 -0.01775 116 13 H 1S 0.03685 -0.01476 -0.17902 0.02442 0.32597 117 2S -0.11028 0.02629 -0.23107 -0.36354 -0.09504 118 14 N 1S 0.00010 -0.00079 -0.00379 -0.00857 -0.00322 119 2S -0.02829 0.00982 -0.01019 -0.12140 0.02953 120 2PX 0.01769 0.01105 0.06871 0.18064 0.01059 121 2PY 0.00210 -0.02060 0.06762 -0.12820 -0.03373 122 2PZ -0.31121 0.03571 -0.02996 0.02123 0.00262 123 3S 0.06373 -0.02559 -0.19247 0.21949 -0.04754 124 3PX -0.12319 0.02107 -0.10006 -0.16387 0.00676 125 3PY 0.18664 -0.03572 -0.45899 -0.20675 0.25134 126 3PZ 0.32432 -0.02069 0.03016 -0.02154 0.00012 127 4XX -0.00475 -0.00052 -0.04787 -0.07438 0.01062 128 4YY -0.00604 0.00148 0.00649 -0.00943 -0.01363 129 4ZZ -0.00109 0.00117 0.01340 -0.00041 0.00351 130 4XY -0.01115 0.00067 0.00130 -0.01628 -0.01660 131 4XZ 0.01310 0.00168 0.00115 -0.00023 0.00014 132 4YZ 0.00385 -0.00284 0.00070 0.00036 0.00011 133 15 O 1S -0.00317 0.00147 0.00365 0.01056 -0.00728 134 2S 0.02096 -0.00522 -0.04852 -0.07359 0.07744 135 2PX 0.01776 -0.00284 -0.01681 -0.00487 0.02741 136 2PY -0.01256 -0.00306 0.02463 -0.01549 -0.03832 137 2PZ -0.09398 -0.04638 -0.00403 0.01311 0.00151 138 3S 0.06007 -0.01409 -0.16748 -0.14274 0.09112 139 3PX 0.02436 -0.00665 -0.01000 -0.02406 0.03506 140 3PY 0.05008 -0.01573 -0.09640 -0.15122 0.11025 141 3PZ -0.00381 0.03691 -0.00260 -0.00370 -0.00200 142 4XX 0.00318 -0.00119 -0.00389 -0.01282 0.00476 143 4YY 0.00651 0.00146 -0.03747 -0.02934 0.04483 144 4ZZ 0.00633 -0.00174 -0.00390 -0.00793 0.01149 145 4XY 0.00516 0.00091 0.00217 0.01754 0.00630 146 4XZ 0.00828 0.00858 -0.00013 -0.00156 -0.00014 147 4YZ -0.02255 0.00243 -0.00193 0.00145 -0.00005 148 16 O 1S 0.00394 -0.00171 -0.00452 -0.01043 0.00498 149 2S -0.03107 0.00237 0.03059 -0.02627 -0.09080 150 2PX -0.00047 -0.00112 0.00108 0.02077 -0.03454 151 2PY -0.02387 -0.00315 0.05963 -0.04880 -0.06035 152 2PZ -0.08156 0.06884 -0.01250 0.00006 0.00094 153 3S -0.10728 0.03441 0.14125 0.08336 0.02052 154 3PX -0.05674 0.01897 0.11005 0.08297 -0.05460 155 3PY 0.05703 -0.01786 -0.07232 -0.03484 0.03108 156 3PZ -0.01193 -0.04193 0.00272 0.00486 -0.00064 157 4XX -0.00967 -0.00040 0.02482 -0.01932 -0.02543 158 4YY -0.01233 -0.00051 -0.00202 -0.03885 -0.02729 159 4ZZ -0.00398 -0.00020 0.01106 0.00121 -0.02274 160 4XY 0.01111 0.00032 -0.01486 0.02475 0.01623 161 4XZ -0.00789 -0.00765 -0.00012 0.00137 -0.00001 162 4YZ 0.02215 -0.00780 0.00250 -0.00078 -0.00016 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62922 0.64341 0.65262 0.68436 0.71486 1 1 C 1S -0.01732 0.00063 -0.00451 0.01412 0.00254 2 2S -0.12280 -0.02322 0.00634 0.04509 0.16417 3 2PX -0.04489 0.01716 -0.01683 0.17195 -0.06109 4 2PY 0.14081 0.04053 -0.01209 -0.10183 -0.06260 5 2PZ -0.10542 0.47098 0.39445 -0.00398 -0.01418 6 3S 0.07613 0.21769 0.14047 0.46364 -0.03731 7 3PX -0.39956 -0.13346 -0.05512 -0.90407 0.13132 8 3PY 1.50095 0.36692 0.04724 0.15448 0.08668 9 3PZ 0.19845 -0.80051 -0.62042 -0.04761 0.02258 10 4XX -0.04366 -0.01044 -0.00081 0.02492 -0.00135 11 4YY -0.02787 0.01268 0.00058 0.01959 0.03313 12 4ZZ 0.02107 -0.00191 0.00242 -0.01621 -0.00271 13 4XY 0.00775 0.00371 -0.00521 0.00976 -0.00732 14 4XZ 0.00081 -0.00564 -0.01953 -0.00500 0.00059 15 4YZ 0.00294 -0.01823 0.00332 0.01216 0.00162 16 2 C 1S -0.02069 -0.00973 0.00641 -0.02445 -0.00329 17 2S 0.04509 0.01098 -0.01548 0.17741 0.06984 18 2PX -0.41519 -0.10599 -0.01286 0.09598 0.02036 19 2PY 0.05023 0.00117 -0.00217 -0.04571 -0.01677 20 2PZ 0.17762 -0.60856 0.20632 0.13429 0.00932 21 3S -0.04649 0.05555 -0.13140 -0.51768 0.43600 22 3PX -1.24711 -0.41503 -0.01551 -0.33716 -0.33810 23 3PY 0.17514 0.06267 0.17374 -0.07842 -0.13891 24 3PZ -0.27761 1.02893 -0.34185 -0.20178 -0.02106 25 4XX -0.03545 -0.00999 -0.00547 0.01568 0.04202 26 4YY 0.00788 -0.00752 0.00557 -0.02635 -0.02053 27 4ZZ 0.01542 0.00780 -0.00158 0.01671 -0.00012 28 4XY -0.02856 -0.00591 0.00071 0.01956 -0.01070 29 4XZ -0.00328 0.01032 0.02106 -0.00080 -0.00020 30 4YZ -0.00253 0.00742 -0.00827 -0.01217 -0.00038 31 3 C 1S 0.01007 0.00367 0.00097 0.02352 0.00777 32 2S -0.16077 -0.03325 -0.00402 -0.27812 -0.01065 33 2PX 0.04106 0.05566 0.08609 -0.39663 -0.09197 34 2PY 0.12337 0.13259 -0.03121 0.36428 0.11908 35 2PZ -0.00827 0.11703 -0.47551 -0.28218 -0.00991 36 3S 0.57396 0.24871 -0.12965 1.24992 0.61614 37 3PX 1.06218 0.08187 -0.20244 1.80284 -0.01818 38 3PY 1.09566 -0.02845 0.08104 -1.74855 -0.48805 39 3PZ 0.01287 -0.13443 0.78652 0.42149 0.00848 40 4XX 0.03440 0.01583 -0.00680 0.02908 0.01731 41 4YY -0.03100 -0.00226 -0.00810 0.03062 0.02238 42 4ZZ -0.01175 -0.00588 0.00254 -0.03041 -0.01442 43 4XY 0.03030 0.00079 0.02000 -0.08391 0.01733 44 4XZ -0.00317 0.01391 -0.01043 0.02252 0.00088 45 4YZ -0.00158 0.01335 0.01649 -0.02035 -0.00205 46 4 H 1S -0.05737 -0.04538 0.01776 -0.05873 -0.09291 47 2S 0.08684 0.04188 -0.09896 0.26413 0.18707 48 5 C 1S 0.03772 0.00891 -0.00407 0.00807 0.00870 49 2S 0.20249 0.03731 -0.00509 0.06623 -0.28397 50 2PX -0.32478 -0.09747 -0.00852 0.01318 0.21323 51 2PY -0.25366 -0.08773 -0.00431 0.02140 0.14490 52 2PZ -0.03608 0.15199 -0.60894 -0.07544 -0.00164 53 3S -0.47726 -0.15044 0.14054 -0.57749 -0.08791 54 3PX -0.77347 -0.30477 0.06384 -0.09168 -0.81987 55 3PY -0.74491 -0.21357 -0.12166 0.17349 -0.10322 56 3PZ 0.06936 -0.32685 1.00250 0.12805 0.00848 57 4XX 0.06892 0.01750 0.00233 0.00135 -0.03223 58 4YY 0.04783 0.00450 -0.00303 0.00207 -0.01967 59 4ZZ -0.03390 -0.00654 0.00125 -0.00181 0.00536 60 4XY -0.01441 -0.00249 -0.00022 -0.01178 0.02072 61 4XZ 0.00369 -0.01102 -0.01162 0.00693 0.00020 62 4YZ 0.00591 -0.01382 0.00952 -0.00274 -0.00030 63 6 C 1S 0.00079 0.00055 -0.00585 0.01486 0.00652 64 2S -0.12392 -0.03775 0.00211 0.06107 -0.29182 65 2PX 0.47772 0.14236 0.03535 0.05754 0.25449 66 2PY -0.08593 -0.01304 0.02662 -0.17145 -0.02481 67 2PZ 0.12482 -0.52048 0.07147 0.00783 0.00887 68 3S 0.02336 -0.28328 -0.03157 0.74497 0.19070 69 3PX 0.75594 0.13269 -0.04163 -0.33749 -0.83388 70 3PY -0.44218 -0.19022 -0.02369 1.06255 -0.08654 71 3PZ -0.19240 0.79193 -0.13367 -0.11777 -0.01487 72 4XX -0.00156 -0.01551 -0.00723 0.01952 -0.00887 73 4YY -0.03041 -0.00577 -0.00559 0.04696 -0.03707 74 4ZZ 0.00288 0.00397 0.00667 -0.02375 0.00370 75 4XY -0.01578 -0.00556 -0.00676 0.00190 -0.01137 76 4XZ 0.00090 -0.00639 -0.00554 -0.00906 -0.00041 77 4YZ 0.00181 -0.01212 0.00719 0.00300 -0.00036 78 7 H 1S 0.26543 0.05428 -0.00520 0.04166 -0.11390 79 2S -0.10222 -0.05569 0.05395 -0.11117 -0.25387 80 8 C 1S -0.01077 -0.00351 0.00442 -0.01662 -0.02309 81 2S 0.10637 0.01187 -0.00196 0.16341 -0.39209 82 2PX 0.11634 0.03520 -0.03841 0.16405 0.32856 83 2PY 0.02321 -0.02923 -0.01782 -0.10072 0.09751 84 2PZ -0.10705 0.29168 0.37305 0.00596 -0.00003 85 3S 0.02003 0.06007 -0.15923 -0.60530 -0.36475 86 3PX 0.54165 0.26388 0.00458 -0.31063 0.37980 87 3PY -1.44548 -0.41973 -0.04307 0.70555 0.27885 88 3PZ 0.14120 -0.44319 -0.63713 0.03817 -0.00029 89 4XX -0.01436 -0.00522 0.00204 -0.01371 -0.08374 90 4YY 0.01881 0.00616 -0.00111 0.00304 -0.07539 91 4ZZ 0.00330 0.00065 0.00031 0.01022 0.04156 92 4XY 0.04137 0.01093 -0.00088 0.01889 -0.00060 93 4XZ 0.00053 -0.00419 -0.00491 0.00653 0.00039 94 4YZ -0.00438 0.01399 -0.01407 0.00131 -0.00068 95 9 H 1S -0.14683 -0.02859 -0.00697 0.06363 -0.05150 96 2S -0.01604 -0.01559 0.02236 0.32261 0.02153 97 10 N 1S -0.00424 0.00000 -0.00386 -0.02407 -0.00434 98 2S 0.00862 -0.00993 0.03725 0.10792 0.00501 99 2PX 0.03266 -0.10434 0.05598 -0.29722 -0.02027 100 2PY 0.03727 -0.04064 -0.09016 0.27598 0.01823 101 2PZ -0.03084 0.11695 -0.31912 0.41316 0.02425 102 3S -0.08606 -0.07425 0.12683 -1.39825 -0.21343 103 3PX -0.26779 0.12866 -0.09646 1.08617 0.12347 104 3PY -0.21858 0.03844 0.16129 -1.00615 -0.02242 105 3PZ 0.01865 -0.10101 0.19453 -0.40717 -0.02779 106 4XX -0.04905 -0.01632 0.01926 -0.08949 -0.01411 107 4YY 0.03955 -0.00183 0.01833 -0.09437 -0.01617 108 4ZZ 0.00586 0.00040 0.00268 0.10479 0.01120 109 4XY 0.01443 0.01008 -0.01778 0.02346 0.01985 110 4XZ -0.00152 -0.02368 0.01028 -0.02239 -0.00203 111 4YZ -0.00310 -0.01754 -0.02188 0.01960 0.00115 112 11 H 1S -0.08807 -0.02912 -0.01896 -0.37567 -0.01830 113 2S 0.26782 0.07426 0.00923 -0.08886 -0.04297 114 12 H 1S 0.12104 0.03544 -0.00431 -0.39998 -0.02075 115 2S -0.25754 -0.06013 -0.00196 -0.04890 0.03506 116 13 H 1S -0.14211 -0.03969 -0.01588 0.08887 -0.12443 117 2S -0.07224 -0.03052 0.01663 0.32825 -0.15026 118 14 N 1S -0.00266 -0.00098 0.00114 -0.00287 -0.01922 119 2S -0.03690 -0.01100 0.02321 -0.10436 0.36393 120 2PX -0.11654 -0.02916 -0.01725 0.04949 -0.28750 121 2PY 0.43096 0.11195 -0.00062 0.03766 -0.08025 122 2PZ -0.07089 0.21183 0.22965 0.10621 -0.00365 123 3S 0.13485 0.08805 -0.04263 0.41595 -1.04264 124 3PX 0.02395 0.00034 0.03156 0.00302 1.24268 125 3PY -0.07567 0.04074 0.02814 -0.30482 0.31070 126 3PZ 0.06621 -0.20150 -0.19059 -0.16006 0.00207 127 4XX -0.01431 0.00045 0.01054 -0.02542 0.01324 128 4YY -0.00394 -0.00246 0.00228 0.00785 -0.06514 129 4ZZ -0.00417 -0.00195 0.00092 -0.01632 0.08454 130 4XY -0.00227 -0.00520 0.00251 -0.00680 0.03517 131 4XZ 0.00060 -0.00212 -0.00145 -0.00476 0.00018 132 4YZ 0.00114 -0.00491 0.00401 -0.00060 0.00083 133 15 O 1S -0.01427 -0.00403 -0.00002 0.00173 0.00006 134 2S -0.07443 -0.01648 0.00270 -0.00321 0.16403 135 2PX -0.06700 -0.01658 -0.00778 0.05943 -0.35612 136 2PY 0.10211 0.02308 0.00140 0.04380 -0.09706 137 2PZ -0.00608 -0.00848 0.13881 0.04895 0.00239 138 3S 0.15005 0.06161 0.02357 -0.24757 0.29275 139 3PX 0.02139 0.00850 0.00164 -0.06031 0.07602 140 3PY 0.11806 0.04656 0.01201 -0.15698 0.41392 141 3PZ -0.01070 0.05093 -0.06671 -0.00724 -0.00411 142 4XX -0.00572 0.00015 0.00124 -0.00417 0.05080 143 4YY -0.09567 -0.02236 0.00460 -0.02782 0.16547 144 4ZZ -0.01151 -0.00250 -0.00126 0.00848 0.02108 145 4XY -0.02131 -0.00474 -0.00138 -0.00750 0.02932 146 4XZ -0.00144 0.00888 -0.01309 -0.00119 -0.00069 147 4YZ -0.00398 0.01357 0.01360 0.00712 -0.00111 148 16 O 1S 0.01425 0.00465 0.00018 0.00097 -0.00057 149 2S 0.03669 0.00388 0.01019 -0.05313 0.16456 150 2PX -0.00354 0.00059 -0.00407 0.02371 -0.35867 151 2PY 0.10539 0.02106 0.00131 0.00012 -0.11871 152 2PZ -0.03646 0.12949 -0.00714 0.01359 -0.00245 153 3S -0.14058 -0.06751 -0.00532 0.08582 0.36831 154 3PX -0.10176 -0.04726 -0.00014 -0.02055 0.33707 155 3PY 0.10637 0.04624 -0.00286 0.01102 -0.31700 156 3PZ 0.01283 -0.05694 0.05045 0.02188 0.00179 157 4XX 0.03868 0.00730 0.00317 -0.01627 0.11667 158 4YY 0.02909 0.00536 0.00636 -0.02877 0.10520 159 4ZZ 0.00404 -0.00009 0.00084 -0.00676 0.01944 160 4XY -0.04813 -0.00983 -0.00287 0.01261 -0.07592 161 4XZ 0.00024 -0.00274 0.01547 0.00722 0.00008 162 4YZ 0.00557 -0.01811 -0.00610 -0.00333 0.00028 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.73168 0.75883 0.77272 0.79399 0.81129 1 1 C 1S -0.00018 0.00045 -0.00070 0.00369 0.02836 2 2S -0.01380 0.01735 0.02652 -0.00657 -0.23625 3 2PX -0.08314 -0.06295 -0.00997 -0.20687 -0.59933 4 2PY 0.07470 0.01971 0.01478 0.08878 -0.14488 5 2PZ -0.21682 0.35522 0.05963 -0.04449 -0.01284 6 3S -0.60017 -0.54245 0.08391 -1.06059 -0.37891 7 3PX 0.72767 0.53579 -0.07491 1.44919 2.85519 8 3PY -0.14889 -0.01354 -0.07495 -0.35933 0.27316 9 3PZ 0.46106 -1.15238 -0.15916 -0.10638 -0.00707 10 4XX -0.01102 0.00120 -0.00847 -0.01979 -0.01867 11 4YY -0.00928 -0.00939 0.01560 -0.00579 -0.02159 12 4ZZ 0.00371 0.00178 -0.00109 0.00061 -0.02345 13 4XY 0.00450 -0.00089 0.02936 0.03007 0.04273 14 4XZ -0.02564 -0.03268 -0.00902 -0.00477 -0.00292 15 4YZ -0.00058 -0.01404 -0.00509 0.00073 0.00166 16 2 C 1S 0.00120 0.00072 0.00558 -0.00420 -0.02551 17 2S -0.08602 -0.05202 -0.03267 -0.09427 -0.15304 18 2PX -0.04814 -0.02895 -0.06745 -0.09103 0.14883 19 2PY 0.02805 0.00426 0.10613 0.19125 0.38559 20 2PZ 0.34306 -0.21679 -0.01913 0.02091 0.01103 21 3S 0.59903 0.33928 0.09023 1.23071 2.53516 22 3PX 0.23783 0.20430 0.07642 0.45487 -0.81577 23 3PY -0.25101 -0.10456 -0.47915 -1.18964 -2.14940 24 3PZ -0.67367 0.85268 0.12530 -0.08353 -0.01795 25 4XX -0.00472 -0.00856 0.01231 0.01175 0.04382 26 4YY 0.00331 0.00335 0.02089 0.00800 -0.03558 27 4ZZ -0.00468 -0.00186 -0.01257 -0.00807 0.00776 28 4XY -0.01721 -0.01423 0.02385 -0.01934 -0.04683 29 4XZ -0.00444 -0.00825 0.00042 -0.01288 -0.00018 30 4YZ -0.02802 -0.02280 -0.00851 0.00772 -0.00236 31 3 C 1S -0.00810 -0.00213 -0.00133 -0.00222 -0.00378 32 2S 0.22783 0.14593 0.07523 0.26018 -0.18159 33 2PX 0.13333 0.08400 0.03402 0.15277 0.14348 34 2PY -0.15317 -0.12211 0.08341 -0.08203 0.10960 35 2PZ 0.11237 -0.57651 -0.01038 -0.32958 -0.03014 36 3S -0.62026 -0.40079 -0.45686 -0.59614 1.76382 37 3PX -0.87357 -0.69720 0.35597 -1.21750 -1.65733 38 3PY 1.04125 0.93134 -0.56652 0.95301 -0.18863 39 3PZ -0.12059 1.64708 0.12151 0.74988 0.09498 40 4XX 0.00942 0.00962 -0.03282 0.00719 -0.01760 41 4YY 0.00408 0.00130 0.00774 0.02012 0.04174 42 4ZZ 0.00508 -0.00055 0.01049 -0.00246 -0.01679 43 4XY 0.01082 0.01200 0.01591 -0.00832 -0.00484 44 4XZ 0.00806 -0.01958 -0.00862 0.00675 -0.00589 45 4YZ 0.00267 0.02679 0.01439 -0.01945 0.00032 46 4 H 1S -0.01564 -0.00987 0.06635 -0.05301 -0.30654 47 2S 0.02271 -0.02507 0.13679 0.43887 1.23159 48 5 C 1S -0.00027 -0.00239 0.00764 0.00327 -0.00330 49 2S -0.02616 -0.00623 -0.17876 -0.08607 0.09065 50 2PX -0.03048 -0.05658 0.21693 0.08618 0.07618 51 2PY -0.02997 -0.00824 -0.09179 -0.15750 0.09935 52 2PZ -0.19283 0.34598 0.05491 -0.02244 0.00971 53 3S 0.29919 0.40169 -1.29027 -0.45039 -1.30726 54 3PX -0.06371 0.06488 -0.17508 -0.38501 -1.51478 55 3PY 0.00122 -0.11876 1.06812 0.87568 0.06388 56 3PZ 0.33003 -1.08862 -0.25005 0.32426 -0.02335 57 4XX -0.00351 -0.00131 -0.00923 -0.01409 -0.07109 58 4YY 0.00418 0.00765 -0.05585 -0.02519 0.03044 59 4ZZ -0.00045 0.00019 0.00099 0.00444 0.02344 60 4XY 0.01244 0.01517 -0.04531 0.00446 0.03181 61 4XZ 0.02415 0.02201 0.00907 -0.01053 0.00038 62 4YZ -0.01219 -0.02299 -0.00812 0.00965 -0.00236 63 6 C 1S 0.00088 0.00248 -0.01178 0.00081 -0.01294 64 2S -0.02837 -0.02172 0.21358 0.02811 0.05311 65 2PX -0.05375 -0.00424 -0.11554 -0.10070 0.09492 66 2PY 0.10003 0.11916 -0.29016 0.10757 -0.23378 67 2PZ -0.25087 0.34694 0.04700 -0.04083 0.02379 68 3S -0.70139 -0.65672 1.55574 -0.66451 -1.59459 69 3PX 0.44414 0.34187 -0.45759 0.32921 -1.06975 70 3PY -0.84302 -0.78829 1.43573 -0.89264 -0.05935 71 3PZ 0.27402 -1.29863 -0.24099 0.13046 -0.07679 72 4XX -0.00910 -0.01160 0.06643 -0.00061 -0.02060 73 4YY -0.01751 -0.00797 0.00992 -0.00994 -0.03000 74 4ZZ 0.00386 0.00078 0.00083 0.00193 0.03196 75 4XY 0.01428 0.01432 -0.04643 0.00588 -0.04537 76 4XZ 0.00560 0.01064 0.00425 -0.00167 0.00451 77 4YZ 0.02490 0.03957 0.01290 -0.00539 0.00234 78 7 H 1S -0.01996 -0.03090 0.10139 0.02713 -0.13786 79 2S -0.00635 0.08534 -0.43605 -0.38192 -0.35057 80 8 C 1S 0.00203 0.00094 0.00206 0.00063 0.00717 81 2S -0.11366 -0.09045 0.02441 -0.19260 0.38011 82 2PX -0.04246 -0.03564 0.06430 -0.02342 -0.05814 83 2PY 0.09281 0.09556 -0.26942 -0.01791 0.00619 84 2PZ -0.09974 -0.49187 -0.20796 0.44043 -0.01183 85 3S 0.83242 0.64793 -0.31571 1.58952 -0.91302 86 3PX 0.31408 0.27718 -0.95978 0.27071 0.96979 87 3PY -0.72589 -0.79710 2.65902 0.24552 0.06930 88 3PZ 0.23654 1.41550 0.53785 -0.99767 0.04337 89 4XX 0.00349 0.00174 0.01121 0.01001 0.01252 90 4YY 0.00453 0.00266 -0.01614 0.00832 0.01910 91 4ZZ -0.00875 -0.00625 0.00284 -0.01657 0.00832 92 4XY -0.00906 -0.00538 -0.01540 -0.01478 0.02327 93 4XZ 0.01334 0.03691 0.01170 -0.01294 0.00047 94 4YZ 0.00754 0.02086 0.00420 0.00442 0.00329 95 9 H 1S -0.01695 0.00649 0.02548 0.03065 0.24032 96 2S -0.28851 -0.23596 0.02065 -0.63148 -1.74153 97 10 N 1S 0.01904 0.00405 0.00580 0.01014 0.00256 98 2S -0.10809 -0.05227 -0.01355 -0.07315 -0.07499 99 2PX 0.03396 0.06451 0.05248 -0.02089 -0.14223 100 2PY -0.01871 -0.03006 -0.01412 -0.06411 -0.11387 101 2PZ 0.47310 0.16882 -0.05416 0.46698 0.01875 102 3S 0.72332 0.65325 -0.26192 0.83331 0.37021 103 3PX -0.44868 -0.40603 -0.09665 -0.32492 0.26773 104 3PY 0.35615 0.28823 0.00664 0.44969 0.38162 105 3PZ -0.62357 -0.56060 -0.00508 -0.78845 -0.04411 106 4XX 0.02860 0.01949 -0.00490 0.03143 -0.00914 107 4YY 0.03214 0.02052 0.01067 0.03043 -0.00560 108 4ZZ -0.07894 -0.04703 -0.00529 -0.07559 -0.02089 109 4XY 0.00653 -0.01245 0.01195 -0.00105 0.01648 110 4XZ -0.00208 0.00746 0.01092 -0.01975 0.00431 111 4YZ 0.01116 -0.00015 -0.00387 0.01067 -0.00137 112 11 H 1S 0.21376 0.05382 0.09388 0.11336 0.09021 113 2S 0.10345 0.15320 0.01346 0.09291 -0.25957 114 12 H 1S 0.21888 0.06581 0.08236 0.10964 0.01162 115 2S 0.05487 0.08518 -0.03008 0.15426 0.19726 116 13 H 1S -0.01516 0.02215 -0.11075 -0.01495 -0.23567 117 2S -0.30311 -0.32765 0.65581 -0.33508 0.21950 118 14 N 1S -0.00045 -0.00083 0.00220 -0.00524 0.01844 119 2S 0.00831 -0.00293 0.02101 -0.05487 0.19588 120 2PX -0.00146 0.00195 -0.03997 -0.00256 -0.02733 121 2PY -0.00789 -0.01547 0.12030 0.05914 -0.01299 122 2PZ 0.51626 0.06733 0.15289 -0.39245 -0.00582 123 3S -0.19900 -0.18145 -0.00493 -0.21641 0.97015 124 3PX -0.14497 -0.19671 0.81544 0.14487 -0.02063 125 3PY 0.35284 0.52297 -2.62452 -0.59984 0.28561 126 3PZ -0.82098 -0.37043 -0.32679 0.78044 0.00052 127 4XX -0.00022 0.00690 -0.09366 -0.05907 0.13923 128 4YY -0.02582 -0.03804 0.11800 -0.03054 0.18077 129 4ZZ 0.01023 0.00944 -0.00254 0.01532 -0.05838 130 4XY -0.01373 -0.02882 0.17099 0.04831 -0.04358 131 4XZ -0.01383 -0.00979 -0.00406 0.00320 -0.00045 132 4YZ -0.00374 -0.00157 -0.00230 0.00186 -0.00059 133 15 O 1S -0.00395 -0.00548 0.02283 0.00165 0.00562 134 2S 0.02018 0.04321 -0.22269 -0.04273 -0.11374 135 2PX -0.02537 -0.03754 0.18361 0.07007 -0.06039 136 2PY -0.06422 -0.10073 0.39098 -0.00113 0.24751 137 2PZ 0.17035 0.09885 0.07371 -0.17248 0.01138 138 3S 0.20855 0.26719 -1.14820 -0.20018 0.09100 139 3PX 0.06545 0.09565 -0.44642 -0.09996 0.00710 140 3PY 0.19422 0.28806 -1.17285 -0.08438 -0.46097 141 3PZ 0.01683 -0.02778 0.00111 0.01114 -0.01104 142 4XX 0.00876 0.01768 -0.08568 -0.01216 -0.03054 143 4YY 0.02311 0.03716 -0.17039 -0.03009 -0.07358 144 4ZZ 0.00316 0.00916 -0.03684 0.00239 -0.05771 145 4XY 0.01074 0.01365 -0.04997 -0.00612 -0.01080 146 4XZ 0.01422 0.00462 0.00879 -0.02635 -0.00132 147 4YZ 0.02952 0.00520 0.00896 -0.01843 -0.00002 148 16 O 1S 0.00142 0.00322 -0.02151 -0.00759 0.01027 149 2S 0.00821 -0.01298 0.21791 0.09425 -0.18909 150 2PX 0.01637 0.04892 -0.35417 -0.12819 0.16063 151 2PY 0.00051 -0.01348 0.18246 0.12731 -0.27316 152 2PZ 0.16196 0.04407 0.07557 -0.21996 -0.01108 153 3S -0.15981 -0.23378 1.13071 0.26582 -0.09298 154 3PX -0.05741 -0.13839 0.99174 0.36851 -0.47388 155 3PY 0.04459 0.09227 -0.65099 -0.26867 0.52693 156 3PZ 0.02540 0.02559 -0.00600 0.05843 0.01064 157 4XX -0.00256 -0.01617 0.14817 0.05607 -0.08792 158 4YY 0.00398 -0.00501 0.09896 0.04849 -0.08455 159 4ZZ 0.00388 0.00085 0.03247 0.02157 -0.07353 160 4XY -0.00063 0.00472 -0.06103 -0.02524 0.04152 161 4XZ 0.02971 0.01207 0.01163 -0.02861 0.00064 162 4YZ -0.01559 0.00230 -0.00191 0.00341 0.00097 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81583 0.83320 0.84490 0.86525 0.87934 1 1 C 1S 0.00327 0.02773 0.00050 0.00846 0.00573 2 2S 0.01789 -0.11997 0.01332 0.21793 -0.47474 3 2PX 0.20137 -0.59222 0.01514 0.04426 -0.43633 4 2PY 0.06669 -0.04238 0.00436 -0.16573 -0.25023 5 2PZ -0.01591 0.00627 -0.00095 0.06602 0.00552 6 3S 1.94839 -0.88200 0.26380 -1.51931 0.96887 7 3PX -1.87225 1.97148 -0.27924 0.04180 0.96713 8 3PY -0.60450 -0.10139 0.05357 1.04108 0.79033 9 3PZ -0.04612 0.07542 0.00517 -0.12662 -0.01841 10 4XX 0.07915 0.08100 -0.00006 0.04249 0.04755 11 4YY 0.01396 -0.07039 0.01313 -0.02230 -0.08237 12 4ZZ -0.03236 -0.04092 -0.00378 0.00452 -0.04056 13 4XY 0.00482 0.06746 0.02238 0.02514 0.02111 14 4XZ -0.00669 0.00913 0.00007 0.00390 -0.00076 15 4YZ -0.00205 0.00549 0.00118 -0.01318 -0.00303 16 2 C 1S 0.02050 0.00136 -0.00157 -0.00985 0.01453 17 2S -0.05579 0.19695 -0.06481 0.12974 -0.52380 18 2PX -0.23099 -0.22199 -0.01558 0.12458 -0.04213 19 2PY -0.57822 0.12246 0.06357 0.21556 -0.59837 20 2PZ 0.00724 -0.00495 -0.00069 -0.01969 -0.00334 21 3S -2.38930 -0.90345 -0.11805 -0.39593 1.57025 22 3PX 1.19111 1.68382 -0.03787 -0.35101 -0.29261 23 3PY 3.09809 -0.66935 -0.21862 -0.74414 1.04350 24 3PZ 0.00272 -0.01727 0.00310 0.05515 0.01106 25 4XX -0.08787 -0.03096 -0.02178 0.01153 -0.08705 26 4YY 0.01783 0.06241 0.02021 -0.00196 0.08220 27 4ZZ 0.00129 0.00049 -0.00305 0.01821 -0.06173 28 4XY -0.00950 -0.06262 0.02286 -0.00298 0.06206 29 4XZ -0.00469 0.00517 0.00117 -0.00685 -0.00100 30 4YZ -0.00103 0.00237 -0.00030 0.00560 0.00152 31 3 C 1S -0.00292 0.00135 0.00998 0.00238 -0.01493 32 2S 0.26021 -0.02256 0.31214 0.08131 -0.36725 33 2PX -0.05618 -0.00999 -0.05735 -0.15506 -0.02474 34 2PY 0.05749 -0.05642 -0.02120 -0.18983 0.06415 35 2PZ -0.10196 0.10186 0.00540 -0.00831 -0.01257 36 3S -2.28265 -0.54161 -1.72065 -0.34627 2.10690 37 3PX 1.07671 0.01593 1.08606 1.38559 -0.75523 38 3PY -1.12930 0.79011 -0.31114 1.55518 0.18066 39 3PZ 0.25987 -0.29145 -0.01642 0.02378 0.02367 40 4XX -0.02085 -0.03299 -0.02922 0.00623 0.00768 41 4YY -0.00652 0.03065 0.03545 0.00161 -0.01942 42 4ZZ 0.02278 0.00039 0.01475 0.00106 -0.01193 43 4XY 0.02745 -0.05474 0.01482 -0.00448 0.00464 44 4XZ -0.00533 0.01195 -0.00098 0.00981 -0.00549 45 4YZ 0.00050 -0.00858 -0.00057 0.00430 0.00373 46 4 H 1S 0.25033 0.03496 -0.02185 -0.11249 0.42761 47 2S -1.74463 0.23728 0.10226 0.63240 -1.43908 48 5 C 1S -0.01828 -0.02332 0.02293 -0.00058 0.00358 49 2S -0.04599 0.13426 -0.15907 0.03479 -0.22364 50 2PX -0.52995 -0.45999 0.20304 -0.01762 0.29691 51 2PY 0.38946 0.04880 -0.42847 0.02684 -0.17510 52 2PZ 0.00705 -0.01165 0.00104 -0.01194 -0.00279 53 3S 2.45609 0.56309 1.34234 0.14176 -0.08173 54 3PX 2.88548 2.54835 -0.52867 -0.06005 -1.00503 55 3PY -2.03007 0.09172 0.57455 -0.10273 0.46689 56 3PZ 0.03277 -0.00558 -0.01298 0.04098 0.01152 57 4XX 0.04689 0.01410 0.01450 -0.02478 0.00662 58 4YY 0.01053 -0.02476 0.02614 0.02372 -0.01584 59 4ZZ 0.00035 0.03500 -0.04697 0.00476 -0.02993 60 4XY 0.03175 0.07826 -0.07364 0.01050 -0.05851 61 4XZ -0.00016 -0.00087 -0.00073 0.00351 0.00012 62 4YZ 0.00013 0.00089 -0.00080 0.00844 0.00111 63 6 C 1S -0.00897 -0.00675 -0.03153 -0.00662 0.00098 64 2S 0.17682 0.01417 0.30883 -0.10715 -0.03921 65 2PX -0.10229 -0.18707 -0.16022 -0.24871 0.14016 66 2PY -0.45340 -0.03872 -0.69649 -0.07048 0.18165 67 2PZ -0.01191 0.00022 0.00482 -0.06325 -0.00972 68 3S 1.41664 0.86204 -0.48402 0.92861 -1.06118 69 3PX 0.50242 1.02592 1.47798 1.51694 -0.92502 70 3PY 2.40810 0.73792 2.36203 0.11667 -1.07094 71 3PZ 0.00390 0.05885 -0.00762 0.14194 0.01301 72 4XX 0.04981 0.00904 0.07386 0.04052 -0.01582 73 4YY 0.01029 -0.00022 -0.08906 -0.05914 -0.02812 74 4ZZ 0.00453 0.00562 0.06402 0.00807 0.00378 75 4XY -0.02209 -0.01912 -0.01230 -0.01059 -0.02598 76 4XZ 0.00296 -0.00574 0.00174 -0.01464 -0.00090 77 4YZ 0.00432 -0.00778 -0.00104 -0.00057 0.00130 78 7 H 1S -0.19760 -0.24366 0.37149 -0.01535 0.16327 79 2S 1.78759 1.40056 -1.05667 0.03791 -0.87335 80 8 C 1S -0.00447 -0.00342 -0.00012 0.00321 -0.00894 81 2S 0.13439 -0.26041 -0.13267 -0.02872 0.08522 82 2PX 0.15063 0.15303 0.01022 -0.00964 0.03121 83 2PY 0.02960 -0.07313 0.08252 0.12504 -0.02555 84 2PZ 0.09260 -0.06107 -0.01293 0.05136 0.01050 85 3S -2.42789 1.09569 0.18730 0.50698 0.03830 86 3PX -2.15664 -2.01029 -0.59865 -0.28572 1.38041 87 3PY -0.57873 0.13569 -1.54585 -0.85379 0.40308 88 3PZ -0.19603 0.11204 0.02817 -0.14301 -0.02558 89 4XX -0.05267 -0.04472 -0.05977 -0.01501 0.00010 90 4YY -0.02973 0.01118 0.04323 0.01338 0.00662 91 4ZZ 0.04068 0.00386 0.00326 -0.00194 -0.00671 92 4XY -0.03103 -0.03564 0.06269 -0.01287 -0.00091 93 4XZ -0.00052 -0.00122 0.00049 0.00235 0.00039 94 4YZ 0.00344 -0.00503 0.00132 -0.00898 -0.00055 95 9 H 1S 0.06409 0.41091 -0.00144 0.13972 0.32336 96 2S 0.64270 -1.54959 0.04484 -0.20389 -1.22728 97 10 N 1S 0.01212 -0.01701 0.00111 -0.00008 0.00011 98 2S -0.02928 0.02666 0.19624 0.05245 -0.26669 99 2PX -0.01065 -0.05275 -0.10271 0.58753 -0.00212 100 2PY -0.06064 -0.06298 -0.13688 0.61004 0.21291 101 2PZ 0.14143 -0.10526 -0.00508 0.03487 -0.02602 102 3S -0.46416 0.41502 -0.58714 -0.03306 0.55975 103 3PX -0.00444 0.04596 0.16009 -1.09324 0.05443 104 3PY 0.15670 -0.05368 0.11681 -1.12299 -0.24695 105 3PZ -0.32698 0.31094 -0.00967 -0.05239 0.04474 106 4XX -0.00222 -0.02591 0.03345 -0.07617 -0.09403 107 4YY 0.01787 -0.00479 0.04443 0.10377 -0.01323 108 4ZZ -0.02003 0.02751 0.02696 0.00111 -0.03479 109 4XY 0.02391 -0.04723 -0.01892 -0.01466 0.03597 110 4XZ -0.00250 -0.01174 -0.00443 -0.04990 -0.00879 111 4YZ -0.00532 0.00423 0.00074 -0.04355 -0.02708 112 11 H 1S 0.13638 -0.26048 -0.02604 -0.47850 -0.04158 113 2S -0.01174 0.07016 -0.01210 1.32432 0.05603 114 12 H 1S 0.18572 -0.22240 -0.02739 0.43376 0.24897 115 2S 0.01449 0.02623 0.16970 -1.24643 -0.52402 116 13 H 1S -0.10733 0.01905 -0.41572 -0.20091 -0.00779 117 2S 1.30103 0.54510 2.17423 0.42150 -0.51638 118 14 N 1S 0.01896 -0.00179 -0.00014 0.00867 -0.01771 119 2S 0.24817 0.04761 0.01845 0.09784 -0.17422 120 2PX -0.01645 0.05184 0.08588 0.00404 0.01846 121 2PY -0.03199 0.07227 -0.15376 -0.02975 -0.09731 122 2PZ -0.08260 0.05654 0.00086 -0.01130 -0.00302 123 3S -0.64732 -1.58526 -0.81396 -0.28876 0.93327 124 3PX -0.31025 -0.30021 -0.68797 -0.26898 0.32189 125 3PY -0.00946 -0.55554 1.40020 0.11749 0.60967 126 3PZ 0.16230 -0.10115 -0.00682 0.03817 0.00480 127 4XX 0.04253 -0.07697 -0.01594 0.00719 -0.02698 128 4YY 0.12115 -0.09766 -0.07385 0.05467 -0.03951 129 4ZZ 0.01827 0.07961 0.03939 0.00763 -0.02910 130 4XY -0.03107 0.00917 -0.02418 -0.00544 0.01395 131 4XZ -0.00078 0.00148 -0.00002 -0.00200 -0.00040 132 4YZ -0.00092 0.00045 0.00008 -0.00035 0.00037 133 15 O 1S 0.00797 -0.00021 -0.00825 0.00157 -0.00419 134 2S 0.06404 0.19232 0.25045 0.02810 -0.08309 135 2PX -0.06627 0.03977 -0.09564 -0.02207 -0.03773 136 2PY 0.18118 -0.16769 -0.17231 0.07102 -0.01798 137 2PZ -0.03508 0.02029 0.00908 -0.05701 -0.00862 138 3S -0.17773 -0.35570 0.45387 -0.01182 0.39468 139 3PX 0.00257 -0.01088 0.31858 0.04581 0.06557 140 3PY -0.31709 0.30191 0.62701 -0.12569 0.11898 141 3PZ 0.00263 -0.00014 -0.01210 0.05553 0.00779 142 4XX -0.00330 0.04971 0.05594 -0.00564 -0.01738 143 4YY 0.01857 0.09061 0.16993 0.00961 -0.01173 144 4ZZ 0.01345 0.07937 0.05213 0.00245 -0.03502 145 4XY 0.01201 0.01351 0.00363 0.00741 -0.00866 146 4XZ -0.00699 0.00582 0.00004 0.00012 -0.00042 147 4YZ -0.00322 0.00216 0.00001 -0.00122 -0.00046 148 16 O 1S 0.00695 -0.00346 0.00677 0.00253 -0.00217 149 2S 0.10232 0.23822 -0.02244 0.01650 -0.09554 150 2PX 0.06505 -0.11283 0.08089 0.02589 0.01187 151 2PY -0.16731 0.16218 0.09112 -0.06594 0.06152 152 2PZ -0.05626 0.04783 0.00171 0.01465 -0.00110 153 3S -0.30960 -0.01434 -0.66199 -0.15557 -0.05175 154 3PX -0.21308 0.37558 -0.32711 -0.08777 -0.11729 155 3PY 0.25205 -0.33258 0.00713 0.12788 -0.09289 156 3PZ 0.02448 -0.02836 -0.00059 -0.02389 -0.00008 157 4XX 0.01898 0.09545 -0.01044 0.00292 -0.02917 158 4YY 0.00804 0.09564 -0.03796 -0.00772 -0.04422 159 4ZZ 0.02767 0.07942 0.03168 0.00530 -0.01150 160 4XY -0.01444 -0.04980 0.02539 -0.00020 0.02796 161 4XZ -0.00640 0.00395 0.00038 -0.00377 -0.00055 162 4YZ 0.00041 -0.00013 0.00032 -0.00322 -0.00050 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88824 0.92942 0.94916 0.95518 0.96545 1 1 C 1S 0.00162 0.00222 0.00065 0.00017 0.00732 2 2S -0.03872 0.55533 -0.18943 -0.08506 0.02007 3 2PX -0.09010 -0.03616 -0.09982 -0.03520 -0.02733 4 2PY 0.15274 0.16807 -0.14046 -0.10999 -0.52014 5 2PZ -0.00034 -0.02214 0.02850 0.00331 0.00795 6 3S -0.42426 -1.96110 -0.33719 -0.02886 -0.28237 7 3PX 1.15290 0.64190 -0.17986 -0.16169 -0.26210 8 3PY -0.82805 -1.93337 2.42907 1.36043 3.90448 9 3PZ 0.04325 0.05121 -0.05033 0.03231 -0.05518 10 4XX -0.00929 0.04143 0.00413 0.00515 0.05490 11 4YY 0.01051 0.03389 -0.04949 -0.02230 -0.03039 12 4ZZ -0.00337 0.00096 -0.00002 -0.00117 -0.02235 13 4XY 0.01600 0.04353 -0.04636 -0.02508 -0.07015 14 4XZ 0.00858 0.00316 0.00231 0.00142 -0.01277 15 4YZ 0.01084 0.00860 -0.01647 0.01597 -0.01052 16 2 C 1S -0.00212 0.00711 0.00518 0.00100 0.02587 17 2S -0.53886 0.36257 0.17599 0.07202 0.80445 18 2PX -0.13729 -0.48635 0.16504 0.11068 0.22365 19 2PY -0.21521 0.10198 -0.16432 -0.11265 0.01179 20 2PZ -0.00234 0.00619 0.00827 -0.04288 0.00062 21 3S 2.46300 -0.71693 -0.30501 -0.03902 -3.13249 22 3PX 0.46116 3.18123 -2.01344 -1.24776 -2.12134 23 3PY 0.13122 -1.01753 0.50825 0.39363 0.19645 24 3PZ -0.01759 -0.03093 -0.01748 0.11257 0.02408 25 4XX -0.02763 -0.00755 0.01921 0.01370 0.01174 26 4YY -0.02069 0.07745 0.03166 0.00701 0.13318 27 4ZZ -0.02077 -0.00958 -0.01571 -0.00713 -0.02716 28 4XY -0.00822 -0.03421 0.03063 0.01845 0.06354 29 4XZ 0.00435 0.00451 -0.01107 0.01547 -0.00553 30 4YZ 0.00037 -0.00056 0.00318 0.00410 -0.00276 31 3 C 1S -0.00061 -0.00100 0.00992 0.00561 -0.02643 32 2S 0.37160 0.02979 0.23256 0.12436 -0.59448 33 2PX 0.11404 -0.01788 -0.31258 -0.17482 -0.09642 34 2PY 0.02146 0.05504 -0.30012 -0.16299 -0.28865 35 2PZ 0.06879 0.00838 -0.03660 0.06930 -0.00851 36 3S -1.11189 0.24396 -0.88540 -0.49046 3.03670 37 3PX -2.19745 -1.06125 2.71847 1.41971 0.69797 38 3PY 0.90372 -1.00246 2.86149 1.44414 2.42230 39 3PZ -0.10059 -0.05872 0.07907 -0.22060 0.18720 40 4XX 0.02085 0.01449 -0.01005 -0.01007 -0.08545 41 4YY -0.01079 0.01082 0.04627 0.02901 -0.01201 42 4ZZ 0.00067 -0.00601 0.00149 0.00245 0.00614 43 4XY 0.02542 -0.01826 -0.04497 -0.02822 0.11229 44 4XZ 0.03232 -0.00616 0.01417 -0.00829 0.00565 45 4YZ -0.03278 -0.01077 0.02200 -0.00922 0.00981 46 4 H 1S 0.06721 0.04218 0.05945 0.00820 0.13115 47 2S -0.63010 0.16773 -0.08228 -0.08571 0.39243 48 5 C 1S 0.00354 -0.00018 0.00597 0.00345 0.00585 49 2S -0.28990 -0.45304 0.07853 0.07413 0.26866 50 2PX 0.14204 -0.10815 0.13447 0.08589 -0.09339 51 2PY 0.00635 -0.45286 -0.07893 -0.01222 -0.05094 52 2PZ -0.00849 0.00053 -0.05832 0.10410 0.00672 53 3S 0.57529 0.73496 -0.12849 -0.11081 -2.18069 54 3PX -0.95818 1.44104 -1.37982 -0.88731 0.17610 55 3PY -0.03023 3.04235 -0.88083 -0.67660 0.36178 56 3PZ 0.01565 0.00689 0.09686 -0.19114 -0.01473 57 4XX -0.02744 0.03712 -0.00608 -0.00504 0.05583 58 4YY -0.00416 -0.12392 0.02099 0.01793 -0.01668 59 4ZZ -0.01007 0.00383 -0.00382 -0.00182 -0.00913 60 4XY -0.00161 0.02295 -0.02476 -0.01124 -0.04351 61 4XZ -0.00196 -0.00303 0.00685 -0.01008 0.00566 62 4YZ 0.00133 -0.00371 0.01356 -0.01699 -0.00353 63 6 C 1S 0.00948 0.00257 -0.00767 -0.00435 -0.00446 64 2S 0.09805 -0.38105 -0.13099 -0.14428 -0.13086 65 2PX -0.03607 0.04375 -0.26537 -0.18120 0.21455 66 2PY 0.12763 0.18942 0.04938 0.02400 -0.04920 67 2PZ 0.00970 0.02218 0.04172 -0.11832 -0.02374 68 3S -1.88856 0.50863 0.62565 0.30592 1.41545 69 3PX -0.13850 -1.47181 3.53523 2.00496 -0.85726 70 3PY -1.65181 -0.60092 -0.58315 -0.33139 0.03343 71 3PZ 0.01426 -0.03326 -0.08370 0.25366 -0.00636 72 4XX 0.00057 -0.04567 0.02167 0.00351 0.01224 73 4YY 0.00148 -0.02883 -0.06038 -0.04508 -0.01333 74 4ZZ -0.00320 0.00544 0.01849 0.01559 0.00079 75 4XY 0.01134 -0.01517 0.08091 0.04033 -0.02191 76 4XZ -0.00878 0.00446 -0.01523 0.01516 -0.00039 77 4YZ -0.00807 -0.00258 0.00452 -0.01806 0.01361 78 7 H 1S 0.03059 0.02934 0.14545 0.06179 0.02359 79 2S -0.52645 -0.70424 -0.36622 -0.15705 0.13924 80 8 C 1S -0.00349 -0.02302 -0.02521 -0.01296 -0.00266 81 2S -0.00891 -0.56701 -0.58558 -0.28056 -0.18740 82 2PX -0.05482 0.04966 -0.08274 -0.04335 -0.02415 83 2PY 0.16942 -0.32014 0.25318 0.15242 -0.26922 84 2PZ -0.01864 -0.02115 0.00801 -0.00017 0.02346 85 3S 0.56963 2.25425 2.15039 1.02649 0.17382 86 3PX 1.32703 0.15476 0.81724 0.48765 -0.11678 87 3PY -0.68405 2.57752 -2.46523 -1.49348 1.64597 88 3PZ 0.01920 0.05484 -0.02585 -0.02513 -0.01334 89 4XX 0.01114 -0.10266 -0.08958 -0.04237 -0.01932 90 4YY -0.00806 -0.00430 -0.03004 -0.01577 -0.01891 91 4ZZ -0.00446 0.02518 0.02797 0.01605 0.00575 92 4XY -0.02448 -0.00136 -0.03795 -0.02180 0.02886 93 4XZ -0.00087 -0.00289 0.00781 -0.01405 0.01136 94 4YZ -0.00408 0.00296 -0.02251 0.03268 0.00359 95 9 H 1S -0.04044 -0.03564 -0.10927 -0.05978 0.03904 96 2S -0.47731 0.29147 -0.28907 -0.15103 -0.61549 97 10 N 1S -0.04446 0.00023 0.00270 0.00106 -0.00772 98 2S 0.46085 -0.10234 0.01394 0.04599 0.14268 99 2PX 0.38846 -0.08304 -0.20549 -0.11486 0.33359 100 2PY -0.34470 0.00976 0.04586 0.04127 -0.37086 101 2PZ 0.18599 -0.04939 -0.05768 -0.04660 0.21832 102 3S 0.39394 0.25593 0.20692 0.03461 -0.54655 103 3PX -0.96122 0.46335 -0.13571 0.04138 -1.18306 104 3PY 1.07565 0.18657 -0.68383 -0.32063 0.61866 105 3PZ -0.13114 0.11818 0.10249 0.13867 -0.48432 106 4XX 0.04714 -0.01795 0.04873 0.02382 -0.00487 107 4YY 0.04345 -0.01671 -0.00586 0.01105 -0.03004 108 4ZZ 0.10730 -0.01808 -0.02898 -0.00861 0.09460 109 4XY -0.11690 0.00717 -0.00947 -0.01091 0.01410 110 4XZ -0.05066 -0.02482 0.04508 0.00116 0.01976 111 4YZ 0.02976 -0.02684 0.04713 -0.00576 0.02433 112 11 H 1S -0.60715 -0.08454 0.18217 -0.00857 0.03282 113 2S 0.97984 -0.30276 -0.20316 -0.04337 0.78245 114 12 H 1S -0.55411 0.08801 -0.15940 -0.00862 -0.12310 115 2S 0.98288 -0.00929 -0.19753 -0.17138 0.74853 116 13 H 1S -0.07105 0.10873 0.05881 0.00445 0.14399 117 2S -0.77646 -0.72286 0.14545 0.11762 -0.33749 118 14 N 1S -0.00089 0.00906 0.00954 0.00422 0.00060 119 2S -0.01555 0.13626 0.04052 0.03833 0.00785 120 2PX -0.06412 -0.04976 -0.14757 -0.06507 0.00648 121 2PY 0.01608 -0.14150 0.10773 0.07301 -0.06435 122 2PZ 0.01633 0.00167 0.00435 0.00321 0.01089 123 3S 0.70367 0.55242 0.29345 0.06467 0.11783 124 3PX 0.25665 0.10308 0.03027 0.04790 0.13959 125 3PY 0.09123 0.32452 -0.36254 -0.22825 -0.07831 126 3PZ -0.02619 -0.00186 -0.00774 0.00497 -0.05401 127 4XX 0.00776 -0.00585 -0.04856 -0.02143 0.00152 128 4YY 0.05846 0.15705 0.10059 0.04771 0.01401 129 4ZZ -0.02965 -0.01181 0.01476 0.00955 -0.00655 130 4XY -0.00990 -0.07577 -0.06382 -0.03154 0.00598 131 4XZ 0.00069 0.00229 -0.00874 0.01882 -0.00529 132 4YZ 0.00062 -0.00118 0.02686 -0.05404 -0.00389 133 15 O 1S 0.00188 0.00418 0.00772 0.00359 -0.00018 134 2S -0.13500 0.02474 0.09217 0.04512 0.02163 135 2PX 0.02925 0.03758 0.22344 0.16135 -0.00263 136 2PY 0.09790 0.19568 0.12091 0.04350 0.03080 137 2PZ 0.00364 0.03718 -0.31690 0.57715 -0.03665 138 3S 0.13428 0.03504 -0.53768 -0.27268 -0.03800 139 3PX -0.12733 -0.06242 -0.43279 -0.28869 0.03309 140 3PY -0.20776 -0.39729 -0.40587 -0.17188 -0.08440 141 3PZ 0.00258 -0.04359 0.39085 -0.71034 0.05561 142 4XX -0.03158 -0.00886 0.00392 0.00491 0.00038 143 4YY -0.07295 0.01889 -0.02512 -0.01516 0.02165 144 4ZZ -0.03694 -0.03218 0.05646 0.02869 -0.01402 145 4XY 0.00963 0.02047 0.05869 0.03249 -0.01005 146 4XZ 0.00219 0.00097 0.00618 -0.00880 -0.00492 147 4YZ 0.00017 0.00065 -0.01555 0.03077 -0.00012 148 16 O 1S -0.00023 0.00556 0.00778 0.00318 -0.00102 149 2S -0.05048 -0.04193 0.11579 0.05923 -0.04945 150 2PX 0.03106 0.31226 0.03148 -0.00551 0.04400 151 2PY -0.08915 0.02184 -0.18790 -0.09245 0.05686 152 2PZ 0.02201 -0.00132 0.29915 -0.55864 -0.07186 153 3S 0.05878 -0.22225 -0.15618 -0.02145 0.12693 154 3PX -0.10236 -0.67906 -0.11403 -0.00225 -0.06889 155 3PY 0.16140 0.09230 0.36155 0.16349 -0.13824 156 3PZ -0.01954 0.00271 -0.36408 0.68747 0.09954 157 4XX -0.02051 0.00556 0.04029 0.02051 -0.00366 158 4YY -0.01887 -0.10078 0.02999 0.02496 -0.03192 159 4ZZ -0.03109 -0.00483 0.01165 0.00037 -0.00574 160 4XY 0.00260 0.00996 -0.03572 -0.01889 0.01108 161 4XZ 0.00175 0.00154 0.00309 -0.00818 -0.00485 162 4YZ 0.00009 0.00212 -0.01676 0.03107 -0.00095 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.98621 1.00419 1.01151 1.04447 1.07830 1 1 C 1S -0.01064 -0.00141 0.00261 0.01346 -0.02305 2 2S -0.55806 -0.07442 0.17849 0.72295 -0.35767 3 2PX 0.09231 0.05597 -0.13821 0.06164 -0.04280 4 2PY 0.15925 -0.06841 0.01755 -0.23425 -0.07611 5 2PZ 0.01946 -0.04020 0.01753 -0.04874 -0.02346 6 3S 0.40076 0.27651 -0.50284 -1.32900 3.07497 7 3PX 0.16635 0.04971 -0.49388 -0.57629 -0.50984 8 3PY -0.91490 0.09741 1.08711 0.59986 0.88896 9 3PZ -0.04939 0.09711 0.00992 0.12235 0.07276 10 4XX -0.05153 -0.00435 0.02739 0.10382 -0.07672 11 4YY -0.05289 -0.00321 0.00756 0.05051 0.05777 12 4ZZ 0.01904 -0.00050 -0.01145 -0.03878 -0.00655 13 4XY 0.00212 -0.01134 0.02073 0.02991 0.00333 14 4XZ -0.00217 0.01586 0.01396 -0.00076 0.00410 15 4YZ -0.00731 0.00684 -0.00090 0.03428 0.03243 16 2 C 1S 0.00626 0.00050 0.00688 -0.00403 -0.00365 17 2S 0.12343 0.09163 -0.09169 -0.19909 -0.31423 18 2PX 0.04676 0.04963 -0.03742 -0.05579 0.25764 19 2PY 0.09427 -0.07616 0.28527 0.05877 0.16412 20 2PZ -0.00852 0.00294 -0.01208 0.01913 0.00946 21 3S -0.71637 -0.03507 -1.02276 0.14391 -0.17053 22 3PX 0.95511 -0.15192 -0.50985 0.07454 -2.37804 23 3PY -0.66707 0.14924 -0.39026 0.09611 0.53804 24 3PZ 0.03014 -0.08344 -0.00296 -0.06679 -0.02954 25 4XX -0.00897 0.01517 -0.05603 -0.03397 -0.02815 26 4YY 0.03206 0.00411 0.02458 0.00261 -0.05825 27 4ZZ -0.00218 -0.00802 0.02096 -0.00632 0.03653 28 4XY 0.03721 0.01770 -0.02156 -0.00235 0.03012 29 4XZ -0.00178 -0.00865 -0.00708 0.02042 0.01980 30 4YZ 0.00193 0.01967 0.01267 -0.01317 -0.00833 31 3 C 1S 0.00042 -0.00356 0.00496 -0.00305 0.02197 32 2S -0.08734 -0.06703 0.10244 -0.15046 0.61012 33 2PX 0.21582 0.04708 -0.15182 -0.05885 -0.12599 34 2PY 0.02148 -0.05339 0.09334 -0.09355 0.19166 35 2PZ 0.00682 -0.02784 -0.00134 0.00199 -0.00070 36 3S -0.42512 0.19542 0.02435 0.23470 -1.07965 37 3PX -0.85775 -0.57703 2.03782 0.30320 0.04775 38 3PY 0.17546 0.10919 0.30608 -0.09582 -0.91409 39 3PZ 0.00199 0.02360 -0.08455 -0.02316 -0.02901 40 4XX 0.02194 -0.02096 0.04795 -0.06096 0.06048 41 4YY -0.06010 -0.00177 0.00844 0.04905 0.05491 42 4ZZ 0.01352 0.00964 -0.03599 -0.00935 -0.03865 43 4XY -0.03372 -0.00285 0.03815 0.01151 0.00976 44 4XZ 0.00397 -0.01134 0.04207 -0.02315 -0.01172 45 4YZ 0.01221 -0.02572 -0.00480 -0.04799 -0.04527 46 4 H 1S 0.09661 -0.02590 0.13444 -0.10795 -0.01788 47 2S 0.24142 -0.06833 0.38347 -0.10108 0.10211 48 5 C 1S 0.01020 0.00635 -0.01640 -0.00285 0.01277 49 2S 0.48939 0.26434 -0.68210 -0.11937 0.58052 50 2PX -0.05933 0.00267 -0.04265 0.01175 -0.19322 51 2PY -0.27653 -0.03776 0.10870 -0.11623 0.28707 52 2PZ 0.00736 -0.01319 0.00030 -0.00641 -0.00023 53 3S -1.17269 -0.89129 1.96355 0.58637 -2.64287 54 3PX 1.03906 -0.03348 0.10534 -0.22553 0.37625 55 3PY 1.87744 0.32006 -1.00406 0.14973 -1.97359 56 3PZ -0.01728 0.21770 0.07893 -0.00504 -0.02199 57 4XX 0.06625 0.02955 -0.07281 -0.00425 0.02692 58 4YY 0.02502 0.01241 -0.03282 0.01602 0.02820 59 4ZZ -0.02476 -0.00886 0.02265 -0.02032 0.02774 60 4XY -0.02367 -0.00607 -0.00645 -0.02275 -0.07372 61 4XZ 0.00218 -0.02680 -0.00585 -0.00927 -0.01111 62 4YZ -0.00123 0.05682 0.02785 -0.01929 -0.01545 63 6 C 1S 0.00974 -0.00158 0.00821 -0.00350 0.00567 64 2S 0.33093 -0.24161 0.88162 -0.07983 -0.08212 65 2PX -0.02053 -0.01788 0.01264 -0.22811 -0.02291 66 2PY 0.10895 -0.02481 0.14043 0.11620 0.29528 67 2PZ -0.01975 0.00507 -0.05170 0.05280 0.03666 68 3S -0.51414 0.26035 -0.98572 -0.22961 -0.09830 69 3PX 0.02692 -0.25864 1.07056 0.81987 0.03374 70 3PY -0.58435 -0.16542 0.22840 -0.09140 -1.10645 71 3PZ 0.02723 0.15121 0.20441 -0.12028 -0.08277 72 4XX 0.01493 -0.02451 0.08941 -0.02498 0.02345 73 4YY 0.07062 -0.02600 0.09711 0.00304 -0.03151 74 4ZZ -0.02864 0.01031 -0.04306 0.00125 -0.01418 75 4XY -0.01325 -0.01801 0.06333 0.01707 0.02196 76 4XZ -0.00321 0.02064 -0.02075 0.02015 0.01550 77 4YZ 0.00253 -0.05738 -0.03062 0.00467 -0.00361 78 7 H 1S 0.09605 -0.03866 0.20421 0.17158 0.33230 79 2S -0.20997 0.00867 -0.01042 -0.52603 1.31575 80 8 C 1S -0.00183 -0.00007 0.00028 0.01069 -0.01012 81 2S -0.12579 0.03952 -0.23341 0.04871 -0.37578 82 2PX 0.13862 0.05104 -0.21932 -0.22186 -0.04609 83 2PY -0.14833 -0.10112 0.29118 0.05173 -0.02112 84 2PZ 0.00400 0.06353 0.04513 -0.03062 -0.02348 85 3S 2.13571 0.20655 -0.03788 0.41782 0.37429 86 3PX -0.43364 -0.01067 0.20954 0.47995 0.29442 87 3PY 1.14064 0.57530 -1.68608 -0.46987 -0.55998 88 3PZ 0.01174 -0.51642 -0.26199 0.11206 0.07722 89 4XX -0.05683 -0.00328 0.00009 0.01971 -0.02626 90 4YY 0.07083 0.01971 -0.05905 0.00240 -0.03832 91 4ZZ -0.03548 -0.00650 0.01268 -0.01162 0.01597 92 4XY -0.02634 0.00768 -0.03481 -0.00700 -0.03702 93 4XZ 0.00522 -0.09903 -0.02933 0.00310 -0.00199 94 4YZ 0.00218 -0.02717 -0.02181 0.01820 0.01556 95 9 H 1S 0.03540 -0.03172 0.12858 0.17644 -0.15511 96 2S -0.07068 -0.06481 0.03833 0.31994 -0.17236 97 10 N 1S -0.00103 0.00277 -0.00504 -0.00452 -0.00772 98 2S 0.12551 0.15165 -0.52292 -0.29722 -0.17718 99 2PX 0.02630 -0.04369 0.21474 -0.13798 -0.11173 100 2PY 0.10318 -0.03302 -0.01621 -0.32620 -0.14818 101 2PZ 0.00551 0.06849 -0.02176 -0.01907 -0.02537 102 3S 0.19915 -0.12603 0.35769 0.35192 0.32282 103 3PX -0.28404 0.09640 -0.53376 0.77932 0.60315 104 3PY -0.18766 0.33285 -0.70670 0.97804 0.60220 105 3PZ 0.00547 -0.13273 0.06223 0.05618 0.08492 106 4XX 0.04198 0.03719 -0.12767 -0.08096 -0.03577 107 4YY 0.03142 0.04346 -0.13561 -0.06300 -0.02608 108 4ZZ -0.00363 0.00155 -0.01013 -0.00497 -0.03753 109 4XY -0.02913 -0.00475 0.04535 0.02014 0.01176 110 4XZ 0.03612 -0.03422 0.05498 -0.11995 -0.09464 111 4YZ 0.03600 -0.03100 0.08485 -0.11432 -0.06653 112 11 H 1S 0.10295 -0.07830 0.22516 -0.33589 -0.25261 113 2S 0.12273 0.09646 -0.06567 -0.36745 -0.25592 114 12 H 1S -0.16821 0.11681 -0.22655 0.33072 0.14551 115 2S 0.01627 0.16930 -0.42641 0.20080 0.07232 116 13 H 1S 0.12370 -0.02327 0.15516 0.19255 -0.09769 117 2S -0.42200 -0.15896 0.34559 -0.07318 -0.67455 118 14 N 1S -0.00631 -0.00198 0.00227 -0.00822 0.00083 119 2S -0.55772 -0.03868 -0.07179 -0.36436 -0.02358 120 2PX -0.20268 0.00014 -0.04011 0.02656 -0.00503 121 2PY -0.13372 -0.01414 0.03407 0.08937 -0.23380 122 2PZ 0.01589 -0.36159 -0.10970 0.03376 0.01776 123 3S 1.85471 0.15973 0.25200 1.67301 0.07358 124 3PX -0.48600 0.02852 -0.25597 -0.69003 -0.10661 125 3PY -0.03674 -0.10345 0.17673 -0.53286 0.99739 126 3PZ -0.04920 1.18960 0.38184 -0.11228 -0.06092 127 4XX -0.15371 -0.00546 -0.02011 -0.00464 -0.09530 128 4YY -0.05265 -0.00899 -0.00113 -0.08701 0.06535 129 4ZZ 0.01066 -0.00173 0.00565 -0.00597 0.01604 130 4XY -0.02849 0.00132 -0.00535 -0.00687 0.06019 131 4XZ -0.00041 0.03070 0.01040 -0.00193 0.00073 132 4YZ -0.00624 0.01408 -0.00583 0.00820 0.00538 133 15 O 1S 0.01509 0.00096 0.00242 0.01119 0.00381 134 2S 0.19057 0.01628 0.01785 0.14457 0.08315 135 2PX -0.38809 0.01736 -0.15418 -0.10842 -0.03320 136 2PY 0.25457 0.02315 -0.01555 0.02772 0.17341 137 2PZ 0.01182 0.52358 0.20877 -0.06627 -0.02700 138 3S -0.89027 -0.10319 -0.08534 -1.00395 0.29426 139 3PX 0.50911 -0.01620 0.18903 0.21647 0.12372 140 3PY -0.71032 -0.07263 -0.01194 -0.39877 -0.21090 141 3PZ -0.00389 -0.91921 -0.34994 0.11509 0.04976 142 4XX -0.01362 0.00058 -0.00103 0.00776 -0.00013 143 4YY 0.04329 0.00588 -0.01289 -0.01559 0.08998 144 4ZZ 0.12593 0.00544 0.03412 0.13278 -0.03024 145 4XY 0.01266 0.00028 0.00113 0.00453 -0.00417 146 4XZ -0.00129 0.02893 0.00949 -0.00200 -0.00057 147 4YZ 0.00240 0.02142 0.01218 -0.00575 -0.00479 148 16 O 1S 0.01545 -0.00022 0.00522 0.01010 0.00295 149 2S 0.15918 -0.02344 0.13904 0.14239 0.05698 150 2PX -0.10327 -0.05979 0.14808 -0.20372 0.03536 151 2PY -0.29798 -0.02996 -0.00549 -0.34545 0.23657 152 2PZ -0.07061 0.57339 0.11840 -0.00566 0.00162 153 3S -0.99086 0.05025 -0.46212 -0.70178 -0.52029 154 3PX -0.16079 0.08188 -0.25367 0.24775 -0.25076 155 3PY 0.65637 0.02495 0.15682 0.84504 -0.41438 156 3PZ 0.10029 -0.98423 -0.23137 0.02968 0.01024 157 4XX 0.02358 -0.00951 0.03450 -0.03295 0.04834 158 4YY -0.03910 -0.00829 0.03030 0.05159 -0.04678 159 4ZZ 0.14717 0.00264 0.03841 0.09422 0.06693 160 4XY -0.01628 0.00516 -0.02241 -0.01206 0.02756 161 4XZ -0.00365 0.03854 0.00820 0.00129 0.00158 162 4YZ 0.00238 -0.00331 0.00063 0.00057 0.00169 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.09679 1.13325 1.16736 1.19476 1.23368 1 1 C 1S -0.01151 0.01160 -0.03357 -0.02322 -0.00978 2 2S -0.29893 0.50381 -0.45750 -0.53235 -0.12760 3 2PX 0.28526 -0.11827 -0.19939 0.02617 0.00086 4 2PY -0.09524 0.08713 -0.09640 0.00139 -0.05310 5 2PZ -0.02749 0.01314 -0.01618 0.00029 -0.01209 6 3S 1.30080 -0.79911 4.90243 2.22141 1.35724 7 3PX -1.46685 -0.54729 0.70041 0.54027 0.16539 8 3PY -0.15996 -1.70745 -2.15337 -1.43302 -0.51184 9 3PZ 0.05842 -0.03287 0.02894 0.00494 0.02704 10 4XX 0.00846 0.06454 -0.11517 -0.08572 -0.03229 11 4YY -0.03327 0.02662 0.07944 0.02429 0.03212 12 4ZZ 0.01609 -0.01795 0.00120 0.01031 -0.00554 13 4XY 0.02635 0.04465 -0.03551 0.02291 0.00229 14 4XZ -0.00870 0.00358 -0.00936 0.00498 0.09717 15 4YZ 0.02199 -0.02297 0.05677 0.03554 -0.28911 16 2 C 1S 0.00767 -0.02217 0.00388 0.00965 0.00164 17 2S 0.02058 -0.78260 0.24344 0.21648 0.04473 18 2PX 0.11536 -0.05382 0.00634 -0.11014 0.00884 19 2PY 0.19544 -0.00448 -0.22084 0.17470 -0.00163 20 2PZ 0.01162 -0.00560 0.00554 0.00216 0.00548 21 3S -1.38984 2.16678 0.49198 -1.23666 -0.02476 22 3PX 0.00695 1.10912 -0.06270 1.17544 -0.03134 23 3PY -0.20047 0.93379 1.04005 -1.62408 -0.09137 24 3PZ -0.03764 0.01861 -0.02063 -0.02073 -0.02062 25 4XX -0.02415 0.00019 0.08051 -0.04377 0.00740 26 4YY -0.00692 -0.12292 -0.05764 0.09284 0.00037 27 4ZZ 0.02767 0.01664 -0.00638 -0.01487 -0.00382 28 4XY 0.05508 -0.04199 0.01400 0.04662 0.01971 29 4XZ 0.01724 -0.01872 0.04261 0.02404 -0.29797 30 4YZ -0.01114 0.00514 -0.01690 -0.00410 0.07152 31 3 C 1S -0.00443 0.01020 0.00697 0.01518 0.00416 32 2S -0.30831 -0.08898 0.02920 0.50541 0.10005 33 2PX 0.21272 0.08598 0.33254 0.05593 0.07039 34 2PY 0.05435 -0.04781 0.32218 0.33338 0.11199 35 2PZ -0.00005 0.00053 0.00032 -0.00316 0.00197 36 3S 0.32380 -1.28203 -0.71425 -0.56334 -0.22420 37 3PX -0.36889 0.73052 -2.98847 -1.57432 -0.99990 38 3PY -1.25016 -1.18529 -4.36006 -2.76058 -1.34522 39 3PZ 0.00717 -0.02075 -0.01421 -0.01548 -0.00349 40 4XX -0.00782 -0.01982 -0.01357 0.07270 -0.00327 41 4YY -0.05295 -0.01967 -0.00391 0.00615 0.01420 42 4ZZ 0.02087 0.01656 0.01349 -0.03099 -0.00455 43 4XY 0.00999 0.00099 -0.00956 0.04803 0.00069 44 4XZ -0.03769 0.03903 -0.06199 0.00303 0.22203 45 4YZ -0.02646 0.02501 -0.06305 -0.04583 0.22407 46 4 H 1S 0.11400 -0.49017 -0.24023 0.38100 0.02858 47 2S 0.30381 -0.69535 -0.35492 0.61914 0.04733 48 5 C 1S -0.00237 0.01409 0.01735 0.01608 0.00727 49 2S -0.04560 0.74861 0.29537 0.07566 0.06539 50 2PX 0.17750 0.03344 0.14336 -0.23618 0.00633 51 2PY 0.06000 -0.12460 0.00506 -0.12963 0.02277 52 2PZ -0.00154 0.00004 -0.00263 -0.00253 0.01119 53 3S 0.79183 -1.02768 -1.81177 -1.78710 -0.94018 54 3PX 0.10388 0.82904 -0.14253 1.26993 0.09099 55 3PY 0.06019 -0.34716 0.14986 3.01993 0.43758 56 3PZ -0.00307 0.01117 -0.00350 0.02056 0.00278 57 4XX -0.01678 0.06143 0.07266 0.03328 0.01984 58 4YY 0.03384 0.08125 -0.06165 0.00744 -0.01711 59 4ZZ -0.01125 -0.03393 0.00745 -0.02511 -0.00043 60 4XY 0.03461 -0.03536 -0.01485 -0.04757 -0.01142 61 4XZ -0.00930 0.01160 -0.02637 -0.01509 0.20787 62 4YZ -0.01685 0.01890 -0.03584 -0.01435 0.24368 63 6 C 1S 0.01332 -0.01778 0.01962 -0.00126 0.00198 64 2S 0.55754 -0.23813 0.48653 0.04636 0.03233 65 2PX 0.01878 0.26894 -0.11568 0.25074 -0.05801 66 2PY 0.07558 -0.12088 -0.20398 -0.02296 -0.00846 67 2PZ 0.02365 -0.02522 0.01830 0.00494 0.00583 68 3S -1.15307 2.13201 -3.11516 -0.02652 -0.40684 69 3PX -0.26351 -0.88264 -2.02495 -3.09574 -0.85498 70 3PY 0.52054 2.33056 1.98011 0.63694 0.29625 71 3PZ -0.06446 0.08460 -0.04495 -0.00057 -0.03632 72 4XX 0.04060 -0.00934 -0.06925 0.02827 -0.01105 73 4YY 0.05259 0.01132 0.12369 -0.05481 0.01221 74 4ZZ -0.01845 0.00240 0.00878 0.00814 0.00023 75 4XY -0.03520 0.01394 0.02840 -0.00002 -0.00680 76 4XZ 0.02853 -0.03256 0.05955 0.01263 -0.31978 77 4YZ 0.00662 -0.00065 0.00103 -0.01204 0.09024 78 7 H 1S -0.12198 0.28293 0.14630 -0.04053 0.01818 79 2S 0.03693 0.51191 0.04650 -0.56021 -0.02365 80 8 C 1S 0.00564 0.00844 -0.01897 -0.01043 -0.00266 81 2S 0.13945 -0.13800 -0.65234 -0.18803 -0.08364 82 2PX 0.33645 0.04606 -0.17544 -0.02981 -0.01439 83 2PY 0.19848 -0.11214 -0.13136 -0.11418 -0.06101 84 2PZ -0.01185 0.01316 -0.01201 -0.00602 -0.01176 85 3S -1.42064 -1.99650 0.60736 1.17666 0.07596 86 3PX -0.74483 -1.36142 -0.25733 -0.25147 -0.03203 87 3PY -0.14136 0.82206 1.64433 3.41033 1.12066 88 3PZ 0.04641 -0.05565 0.05458 0.02954 0.03302 89 4XX -0.04779 -0.06122 -0.03483 -0.01384 -0.00462 90 4YY 0.04968 -0.00853 -0.06732 0.01997 0.00130 91 4ZZ -0.01991 0.01893 0.04226 -0.01105 -0.00276 92 4XY -0.06399 0.05235 0.01853 0.03066 -0.00481 93 4XZ -0.00231 0.00985 -0.01368 -0.00530 0.10786 94 4YZ 0.02126 -0.02395 0.04625 0.01791 -0.33856 95 9 H 1S 0.27690 0.37624 -0.26448 -0.19776 -0.09993 96 2S 0.44916 0.47695 -0.47388 -0.26161 -0.09860 97 10 N 1S 0.00834 0.00336 0.00655 -0.00986 -0.00123 98 2S 0.02005 -0.20656 0.03031 -0.25583 -0.03477 99 2PX -0.07559 0.21696 0.16404 0.11743 -0.04112 100 2PY -0.18295 0.02309 0.12014 0.04129 -0.05516 101 2PZ 0.00929 -0.00052 0.00406 -0.01353 -0.00726 102 3S -0.50569 -0.17732 -0.39626 0.35233 0.03714 103 3PX 0.58136 -0.43704 0.53959 0.07870 0.45212 104 3PY 0.61654 -0.39912 0.51411 0.21608 0.49976 105 3PZ -0.06054 -0.03177 -0.02935 0.03044 0.01447 106 4XX -0.03165 -0.05371 0.06079 -0.05015 0.01093 107 4YY 0.02381 -0.05953 -0.04492 -0.06363 -0.01854 108 4ZZ 0.02703 0.02773 0.00618 -0.01051 -0.00919 109 4XY 0.00811 0.00838 0.01010 0.01876 0.00646 110 4XZ -0.06855 0.06601 -0.09993 -0.04184 -0.04118 111 4YZ -0.09214 0.07639 -0.11167 -0.00171 -0.02627 112 11 H 1S -0.13441 0.18389 -0.17504 -0.04087 -0.14202 113 2S -0.07043 0.04778 0.04930 -0.05192 -0.17840 114 12 H 1S 0.26290 -0.12820 0.22575 0.00678 0.14052 115 2S 0.14558 -0.12165 -0.00707 -0.10323 0.15295 116 13 H 1S -0.03663 0.31530 0.46252 -0.17352 0.02426 117 2S 0.64552 0.70720 0.97334 0.24789 0.09485 118 14 N 1S -0.00819 0.00197 0.00865 -0.00030 -0.00255 119 2S -0.11128 -0.06553 0.09137 0.07194 -0.03199 120 2PX -0.41952 -0.16304 0.00924 0.09304 -0.02281 121 2PY -0.03555 -0.12187 0.14673 -0.06986 0.01891 122 2PZ 0.00570 -0.01178 0.00827 0.00385 0.00547 123 3S -0.72890 -0.35571 0.00503 -0.03490 0.15175 124 3PX 1.82442 0.57795 -0.07664 0.00398 0.23667 125 3PY 0.13570 0.20037 -0.94681 -0.25496 -0.30981 126 3PZ -0.02813 0.04276 -0.03204 -0.01481 -0.01882 127 4XX -0.14014 -0.06376 0.04048 0.07181 -0.00125 128 4YY -0.00881 -0.00106 -0.00094 -0.03641 -0.01496 129 4ZZ 0.01862 0.01653 0.01594 -0.01243 0.00132 130 4XY -0.10420 -0.03521 -0.04835 -0.04992 -0.01547 131 4XZ -0.00164 -0.00368 0.00053 -0.00140 0.03176 132 4YZ 0.00753 -0.01045 0.01442 0.00435 -0.09296 133 15 O 1S -0.00922 0.00076 0.00693 -0.00074 -0.00047 134 2S -0.17212 0.13543 0.05563 0.07712 -0.03738 135 2PX 0.22301 0.29601 -0.05971 0.40416 -0.00466 136 2PY -0.14867 0.00431 -0.11283 -0.14704 -0.05218 137 2PZ -0.02378 0.01888 -0.02085 -0.00603 0.02466 138 3S 0.72479 -0.00286 -0.61946 -0.14078 -0.07096 139 3PX -0.75637 -0.53605 0.01987 -0.56409 -0.04166 140 3PY 0.55735 0.09542 -0.00495 0.26196 0.05021 141 3PZ 0.03850 -0.04020 0.04320 0.01343 -0.06448 142 4XX -0.01054 0.04066 0.02582 0.07523 -0.00577 143 4YY -0.05825 0.07123 -0.02260 0.02028 -0.02726 144 4ZZ -0.05312 -0.00581 0.06136 -0.02648 0.00876 145 4XY 0.08207 0.05210 -0.01230 0.05011 0.00218 146 4XZ -0.00293 0.00052 -0.00263 -0.00203 0.02098 147 4YZ -0.00364 0.00597 -0.00695 -0.00260 0.03414 148 16 O 1S -0.00953 -0.00214 0.00868 -0.00394 -0.00045 149 2S -0.09971 -0.09451 0.23189 -0.16694 0.02000 150 2PX 0.18150 -0.10619 0.17905 -0.27948 0.03394 151 2PY 0.06882 -0.01913 -0.00416 -0.36166 -0.02884 152 2PZ 0.01001 -0.00214 0.00656 0.00108 -0.02982 153 3S 0.99246 0.32111 -0.16773 0.35803 0.13468 154 3PX -0.27154 0.06889 -0.17226 0.45673 -0.00965 155 3PY -0.57838 -0.18203 0.09851 0.56072 0.00381 156 3PZ -0.00942 -0.00466 -0.00548 0.00043 0.08153 157 4XX 0.04318 -0.01623 0.08804 -0.13260 0.01219 158 4YY -0.03763 -0.04303 0.09429 0.00875 0.01243 159 4ZZ -0.09231 -0.00544 0.00172 -0.01995 -0.01104 160 4XY -0.04541 0.00471 -0.03336 0.00550 -0.00963 161 4XZ 0.00226 -0.00304 0.00454 0.00095 -0.03762 162 4YZ -0.00101 -0.00196 0.00020 -0.00069 0.01876 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.28013 1.28920 1.30599 1.35613 1.36580 1 1 C 1S 0.00102 0.00407 -0.02293 0.00422 0.00786 2 2S -0.03973 0.02235 -0.58285 0.08727 0.22952 3 2PX 0.02561 -0.02802 0.33735 -0.02254 -0.11971 4 2PY -0.04431 -0.06796 -0.01520 0.07986 -0.01349 5 2PZ 0.02391 0.01900 0.01529 0.03386 0.05417 6 3S -0.06557 -0.13350 1.16272 -0.57243 -0.16669 7 3PX 0.33268 1.05153 -2.38595 -0.30021 0.72801 8 3PY 0.08704 0.17800 -0.66139 -0.00054 0.53639 9 3PZ -0.01592 -0.01191 0.00363 -0.07339 -0.07656 10 4XX 0.02038 0.02234 0.01208 0.01723 -0.02947 11 4YY 0.02252 0.05397 -0.07332 -0.00120 -0.01154 12 4ZZ -0.04573 -0.07638 0.03585 -0.01395 0.04489 13 4XY 0.00091 -0.01067 0.04734 0.02543 -0.04044 14 4XZ 0.09229 0.02253 0.04929 0.07182 0.15771 15 4YZ 0.07554 0.07718 0.07242 0.09036 0.14316 16 2 C 1S 0.00233 0.00370 -0.00152 0.00194 0.00145 17 2S 0.07186 0.11813 0.02406 -0.14713 0.12831 18 2PX -0.02968 -0.02979 -0.10277 0.04947 0.09522 19 2PY -0.05175 -0.08077 0.00906 0.03217 -0.02130 20 2PZ -0.01646 0.00362 -0.00179 0.00168 0.00598 21 3S 0.66567 1.14176 -0.32137 -0.52847 -0.88575 22 3PX -0.18406 -0.35835 0.24772 0.41270 -0.21372 23 3PY -0.10782 -0.26340 0.17352 0.42411 0.17603 24 3PZ 0.03609 -0.01972 -0.01255 0.03770 0.02731 25 4XX 0.03494 0.04808 0.02956 0.00406 -0.04940 26 4YY 0.02538 0.04861 -0.04366 0.00420 -0.00971 27 4ZZ -0.05455 -0.08835 0.01446 -0.01449 0.06438 28 4XY 0.01300 0.00390 0.07806 0.02254 -0.06331 29 4XZ 0.01680 0.05706 0.03489 0.08286 0.07830 30 4YZ 0.07117 -0.02876 -0.00136 0.03947 0.07802 31 3 C 1S 0.01277 0.01896 0.01841 -0.00585 -0.02948 32 2S 0.24870 0.35705 0.33020 0.02766 -0.58868 33 2PX 0.01983 0.03863 -0.01726 -0.14874 0.16598 34 2PY -0.07634 -0.06514 -0.13259 -0.09271 0.09354 35 2PZ -0.04672 0.01212 -0.00549 -0.01185 -0.01504 36 3S -1.38615 -1.80961 -3.02349 0.88536 2.56723 37 3PX -0.21028 -0.62823 0.83388 0.39889 -0.54716 38 3PY 0.69921 0.90514 0.31765 0.33623 -0.52017 39 3PZ 0.10771 -0.02538 0.02180 0.09411 0.14007 40 4XX 0.00932 0.00657 0.03728 -0.00062 -0.02833 41 4YY 0.03725 0.06516 -0.03816 0.01134 -0.02123 42 4ZZ -0.04599 -0.07134 0.00882 -0.01099 0.04417 43 4XY -0.00265 -0.00114 -0.01778 0.00447 -0.00319 44 4XZ 0.12760 0.12840 0.15342 0.20264 0.27863 45 4YZ -0.15784 -0.09814 -0.12634 -0.13713 -0.24589 46 4 H 1S -0.01630 -0.00069 -0.02604 -0.14603 0.09148 47 2S -0.04109 -0.02024 -0.05638 -0.24094 0.12166 48 5 C 1S 0.00521 0.00241 0.02053 0.02621 -0.03538 49 2S 0.12864 0.06162 0.59736 0.15581 -0.53344 50 2PX 0.01254 -0.04509 0.30480 0.02485 -0.13544 51 2PY -0.01959 -0.01433 -0.13706 0.19555 -0.05892 52 2PZ 0.05733 -0.03788 -0.00822 0.00256 0.01000 53 3S -0.51535 -0.32656 -0.95926 -4.02028 4.09968 54 3PX -1.01456 -1.45452 -1.27075 2.03715 0.68619 55 3PY 0.36257 0.20325 1.41762 1.31450 -2.16809 56 3PZ -0.03791 0.04992 0.03081 0.00333 -0.02430 57 4XX 0.02998 0.03685 0.02479 0.08334 -0.09444 58 4YY 0.01104 0.01973 0.01427 -0.05416 0.01852 59 4ZZ -0.03793 -0.05800 -0.01969 -0.02399 0.06707 60 4XY 0.03440 0.04924 0.04251 -0.09349 0.00285 61 4XZ -0.08238 0.01215 -0.00705 -0.06469 -0.06214 62 4YZ 0.15121 -0.10925 -0.01344 -0.03405 0.01231 63 6 C 1S -0.00630 -0.00946 0.00804 -0.02703 0.01831 64 2S -0.22637 -0.36965 0.12318 -0.14430 0.23358 65 2PX -0.03767 -0.09134 0.11803 -0.09919 0.04807 66 2PY -0.17507 -0.28085 0.05151 0.14226 0.03946 67 2PZ 0.06828 -0.02319 0.01578 0.02850 0.04189 68 3S 0.21447 0.03022 -0.38282 4.45083 -2.46901 69 3PX 0.46032 0.59064 1.60349 -2.29106 0.32900 70 3PY -0.00365 0.08762 -0.65276 -0.13333 0.57918 71 3PZ -0.06265 0.04288 -0.02214 -0.03060 -0.09610 72 4XX 0.01388 0.01572 -0.00333 0.04853 -0.05862 73 4YY 0.01009 0.01688 0.02137 -0.06493 0.02955 74 4ZZ -0.03150 -0.04476 -0.01116 0.00765 0.03078 75 4XY 0.01473 0.02130 0.03631 -0.09528 0.02512 76 4XZ -0.01260 -0.08848 -0.09129 -0.09806 -0.15630 77 4YZ -0.20386 0.05017 -0.02717 -0.08767 -0.08615 78 7 H 1S -0.25497 -0.36553 -0.29101 0.44403 0.14757 79 2S -0.25134 -0.28758 -0.70879 0.47753 0.39623 80 8 C 1S 0.00365 0.01189 -0.03465 -0.00152 0.01833 81 2S 0.06776 0.20470 -0.58547 -0.02982 0.32392 82 2PX -0.08963 -0.16485 0.05830 0.14117 0.08157 83 2PY -0.00394 0.01480 0.11069 -0.54343 0.27315 84 2PZ -0.02100 -0.00802 -0.01609 -0.02486 -0.04362 85 3S -0.58091 -1.73034 4.86796 0.00135 -2.01621 86 3PX 1.49204 2.48046 -0.34188 -1.63237 -1.21684 87 3PY 0.11869 -0.06778 -1.06203 6.12052 -3.73153 88 3PZ 0.10774 -0.05341 0.01635 0.06845 0.09677 89 4XX -0.01524 -0.01940 0.00990 0.01241 0.01806 90 4YY 0.03716 0.05438 0.00197 -0.01237 -0.02944 91 4ZZ -0.03340 -0.05228 -0.00992 -0.00457 0.03176 92 4XY 0.00187 -0.00368 0.03204 -0.02214 0.00468 93 4XZ -0.36068 0.25679 0.07216 0.03275 0.05650 94 4YZ -0.12016 0.07139 -0.01487 0.02191 -0.04519 95 9 H 1S -0.10745 -0.29000 0.46882 0.10779 -0.12033 96 2S -0.13311 -0.38922 0.82653 0.13865 -0.31539 97 10 N 1S -0.02150 -0.03742 -0.01539 0.00999 0.03721 98 2S -0.41690 -0.63160 -0.41092 0.20299 0.60617 99 2PX 0.04173 0.05460 -0.00250 -0.03103 -0.04046 100 2PY -0.00910 0.00992 -0.13902 0.01392 0.06772 101 2PZ -0.02652 -0.06867 -0.04336 -0.01482 -0.01536 102 3S 1.51552 2.38005 1.14486 -0.61549 -1.91381 103 3PX -0.39654 -0.49559 -0.20603 -0.12831 0.40136 104 3PY 0.18933 0.27728 0.37572 -0.19782 -0.12478 105 3PZ 0.02589 0.19420 0.04716 -0.14489 -0.27476 106 4XX -0.05571 -0.09149 -0.08317 0.02167 0.18004 107 4YY -0.05636 -0.11362 -0.04658 0.10400 0.13135 108 4ZZ -0.07364 -0.08739 -0.03252 -0.04229 -0.03424 109 4XY 0.02812 0.00493 0.02132 0.06137 0.12070 110 4XZ -0.11328 -0.10294 -0.13877 -0.08373 -0.25093 111 4YZ 0.12574 0.11182 0.10935 0.21010 0.17851 112 11 H 1S -0.01344 -0.08516 -0.03958 0.14753 0.13229 113 2S -0.08326 -0.17201 -0.13123 0.09211 0.20068 114 12 H 1S -0.04518 -0.09516 -0.01945 0.01706 0.21402 115 2S -0.15428 -0.25857 -0.03648 0.11775 0.21924 116 13 H 1S -0.03485 -0.04348 0.08285 -0.43986 0.31737 117 2S 0.06160 0.16899 -0.26940 -0.57430 0.42211 118 14 N 1S -0.02417 -0.04361 0.03884 -0.00284 0.01760 119 2S -0.26457 -0.51608 0.62942 -0.01036 0.08323 120 2PX -0.13787 -0.26289 0.29378 -0.00399 0.01882 121 2PY -0.00742 -0.04107 0.14169 0.00996 -0.05581 122 2PZ 0.15070 -0.08262 -0.01037 0.00570 0.01527 123 3S 0.79747 1.55314 -1.96576 0.04046 -0.52299 124 3PX 1.18187 2.08556 -1.81016 0.61034 -1.03215 125 3PY 0.25549 0.64873 -0.63918 -1.44542 0.88438 126 3PZ -0.40208 0.21826 0.03149 -0.02158 -0.04893 127 4XX -0.06595 -0.13381 0.16657 0.02577 0.00509 128 4YY -0.06609 -0.12447 0.12028 -0.03152 0.05196 129 4ZZ -0.00866 0.00114 -0.04276 -0.00449 0.01421 130 4XY 0.01038 0.00791 0.03793 -0.03338 -0.00329 131 4XZ 0.41877 -0.30807 -0.07638 -0.06599 -0.05475 132 4YZ 0.13469 -0.10021 -0.04037 -0.00563 -0.06030 133 15 O 1S -0.01295 -0.02183 0.00901 -0.01160 0.01608 134 2S -0.18932 -0.31735 0.14713 -0.37523 0.35502 135 2PX -0.05824 -0.07199 -0.09379 -0.06353 0.12185 136 2PY -0.00319 -0.00929 0.09869 -0.26655 0.12936 137 2PZ -0.02865 0.01510 0.00128 -0.00029 -0.01592 138 3S 0.57719 1.04297 -0.51273 0.14994 -0.41148 139 3PX -0.04098 -0.13013 0.43168 0.04530 -0.12713 140 3PY 0.19500 0.36753 -0.35789 0.30385 -0.22055 141 3PZ 0.23069 -0.14666 -0.03121 -0.00025 0.00390 142 4XX -0.06591 -0.11059 0.04541 -0.11835 0.13076 143 4YY -0.06957 -0.11658 0.09109 -0.19426 0.15581 144 4ZZ -0.02231 -0.03223 -0.03666 0.03133 -0.00809 145 4XY 0.00752 0.02559 -0.07565 -0.02615 0.03018 146 4XZ 0.08988 -0.06639 -0.01313 -0.01922 -0.00806 147 4YZ -0.14674 0.10676 0.03148 0.01161 0.03657 148 16 O 1S -0.01408 -0.02262 0.00619 0.00574 0.01035 149 2S -0.21636 -0.35192 0.07947 0.26935 0.05538 150 2PX 0.00228 -0.01288 0.03119 0.18272 -0.10799 151 2PY 0.07348 0.11251 0.03972 -0.18628 0.04177 152 2PZ -0.02890 0.01360 -0.00041 -0.00729 0.00015 153 3S 0.74768 1.14783 -0.28404 0.15879 -0.82446 154 3PX 0.04667 0.04792 0.12434 -0.13368 -0.05617 155 3PY -0.38510 -0.62679 0.21611 0.15214 0.19830 156 3PZ 0.23040 -0.14054 -0.01919 -0.00317 0.01184 157 4XX -0.03347 -0.06129 0.02589 0.13552 -0.04684 158 4YY -0.08898 -0.15915 0.10202 0.11982 -0.00601 159 4ZZ -0.04782 -0.05507 -0.06889 -0.05581 0.10046 160 4XY 0.01003 0.01282 0.02589 -0.04402 0.00263 161 4XZ -0.00771 0.00445 -0.00569 0.00415 -0.02143 162 4YZ 0.17148 -0.12294 -0.02788 -0.02759 -0.01220 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.39440 1.43777 1.45188 1.46571 1.46996 1 1 C 1S -0.00116 0.00913 0.00536 0.00102 0.00276 2 2S -0.00575 0.22598 0.09892 0.01367 0.02375 3 2PX 0.00276 -0.01392 -0.01815 0.00028 0.00589 4 2PY -0.02306 -0.22424 -0.04615 -0.00254 -0.00372 5 2PZ 0.00469 -0.01190 0.00966 0.08879 0.13865 6 3S 0.19984 -0.84724 -0.55802 -0.10631 -0.38130 7 3PX 0.03196 0.86652 0.30708 -0.01890 -0.04773 8 3PY -0.05802 0.52292 0.34774 0.05570 0.13883 9 3PZ -0.00242 -0.04108 0.06444 0.05235 -0.00129 10 4XX -0.00880 -0.07276 -0.01803 0.00222 0.00472 11 4YY 0.00501 0.03338 0.00001 -0.00044 -0.00474 12 4ZZ 0.00480 0.05996 0.02422 -0.00126 0.00257 13 4XY 0.00241 0.06432 0.01410 0.00166 0.00628 14 4XZ 0.10154 -0.00364 -0.19197 0.30953 0.47730 15 4YZ -0.17032 -0.06767 0.25561 -0.10749 0.16640 16 2 C 1S -0.00163 -0.03376 -0.00889 -0.00105 -0.00373 17 2S -0.02085 -0.73684 -0.20639 -0.02764 -0.09846 18 2PX 0.00186 0.08538 0.04593 0.00262 -0.00295 19 2PY 0.00853 0.22182 0.06281 0.00772 0.02648 20 2PZ 0.01716 0.03550 -0.14623 -0.01563 0.07543 21 3S 0.10689 2.41169 0.51076 0.06367 0.33974 22 3PX -0.06704 -1.05197 -0.31846 -0.03495 -0.10491 23 3PY -0.15684 -3.07979 -0.80203 -0.07186 -0.29583 24 3PZ 0.07165 0.01294 -0.06715 0.01839 -0.06752 25 4XX -0.00383 -0.06450 -0.02484 -0.00269 -0.00349 26 4YY -0.00596 -0.04541 -0.00763 -0.00068 -0.00822 27 4ZZ 0.00941 0.09690 0.02983 0.00284 0.01054 28 4XY 0.00248 0.03757 0.00374 0.00351 0.00647 29 4XZ -0.10313 0.08657 -0.16168 -0.40438 -0.08549 30 4YZ 0.10200 0.10168 -0.49022 -0.01745 0.42117 31 3 C 1S 0.00078 0.02535 0.00444 -0.00019 0.00425 32 2S 0.01016 0.54611 0.11450 0.00551 0.09193 33 2PX 0.02060 -0.03185 -0.01416 -0.00795 -0.04224 34 2PY 0.03275 0.20281 0.02801 -0.00300 -0.01103 35 2PZ 0.01025 -0.00846 0.03093 -0.00355 -0.01586 36 3S -0.07228 -2.23560 -0.48539 0.01387 -0.31310 37 3PX -0.04530 2.29994 0.83781 0.17709 0.59425 38 3PY -0.34602 -1.28790 0.03902 0.01905 0.20700 39 3PZ -0.08475 0.00715 -0.04748 -0.13284 0.03793 40 4XX -0.00331 -0.06582 -0.02160 0.00029 -0.00365 41 4YY 0.00194 0.05704 0.01449 0.00358 0.00618 42 4ZZ 0.00400 0.03765 0.01502 -0.00207 0.00042 43 4XY -0.00237 -0.01759 -0.00369 -0.00150 -0.00018 44 4XZ 0.14097 0.04788 -0.10383 0.01877 -0.25578 45 4YZ 0.09970 0.09828 -0.25197 -0.13485 -0.21454 46 4 H 1S 0.03739 0.56461 0.15867 0.01125 0.03844 47 2S 0.06296 0.99521 0.27378 0.02057 0.07619 48 5 C 1S -0.00047 0.02177 0.00329 0.00089 0.00452 49 2S 0.00826 0.34406 0.03593 0.01294 0.06767 50 2PX 0.00469 0.09236 0.02022 0.00580 0.02547 51 2PY -0.01577 -0.11530 -0.02523 0.00041 -0.00163 52 2PZ -0.02176 0.00745 -0.02129 -0.16548 0.04089 53 3S 0.10289 -2.74048 -0.52673 -0.12413 -0.58117 54 3PX -0.13263 -0.76876 0.03712 -0.01609 -0.18233 55 3PY -0.02068 1.14771 0.10124 0.03685 0.24221 56 3PZ -0.08754 0.00092 0.07210 -0.01848 -0.06384 57 4XX -0.00817 -0.05338 -0.02040 0.00047 0.00045 58 4YY 0.00309 0.01443 0.00219 0.00222 -0.00320 59 4ZZ 0.00538 0.05348 0.02327 -0.00180 0.00453 60 4XY 0.00473 0.00305 -0.00695 -0.00298 0.00352 61 4XZ 0.05031 -0.13234 0.37327 0.41901 -0.02458 62 4YZ -0.09279 -0.04799 0.09980 -0.27694 0.24308 63 6 C 1S 0.00046 -0.05715 -0.02066 -0.00232 -0.00889 64 2S -0.01720 -1.01104 -0.33902 -0.03324 -0.13033 65 2PX 0.00226 -0.03998 -0.00135 0.00581 0.02151 66 2PY -0.00866 -0.11976 -0.02871 -0.00307 -0.01088 67 2PZ 0.03173 0.01775 -0.05675 0.06633 -0.13334 68 3S -0.13136 6.80703 2.56162 0.31959 1.14418 69 3PX 0.01714 -0.00742 -0.01870 -0.02361 0.02075 70 3PY 0.24507 4.12857 1.28984 0.11996 0.29078 71 3PZ 0.09174 0.04811 -0.00491 0.00182 -0.02807 72 4XX -0.00997 -0.07858 -0.02228 -0.00080 0.00262 73 4YY 0.00620 -0.03145 -0.02123 -0.00085 -0.01884 74 4ZZ 0.00352 0.10300 0.04187 0.00127 0.01675 75 4XY 0.00468 -0.01903 -0.01140 -0.00166 -0.00293 76 4XZ -0.05945 -0.01648 0.03440 0.22931 0.21675 77 4YZ -0.15179 -0.06334 0.14626 -0.24306 0.33832 78 7 H 1S -0.02761 -0.15965 0.00418 -0.00143 -0.03039 79 2S -0.03388 -0.22890 0.03927 -0.00112 -0.05319 80 8 C 1S 0.00106 0.03249 0.01460 0.00115 0.00259 81 2S 0.02006 0.65890 0.29652 0.02786 0.07472 82 2PX 0.00317 0.23720 0.10577 0.00837 0.01145 83 2PY 0.03607 0.02806 -0.01381 -0.00765 -0.02631 84 2PZ -0.00923 -0.00444 0.03965 0.00819 -0.02111 85 3S -0.11649 -2.95125 -1.36336 -0.13098 -0.25339 86 3PX -0.11245 -3.60996 -1.45676 -0.10494 -0.16753 87 3PY -0.24509 2.06306 0.64558 0.13103 0.50642 88 3PZ 0.01377 -0.00552 -0.07058 0.06764 0.17635 89 4XX -0.00229 -0.00820 0.00083 -0.00052 -0.00633 90 4YY -0.00230 -0.00388 -0.00323 -0.00359 0.00218 91 4ZZ 0.00625 0.03780 0.01172 0.00444 0.00558 92 4XY 0.00337 0.05594 0.01639 0.00165 0.00317 93 4XZ -0.04680 -0.03181 0.06520 -0.04787 0.11223 94 4YZ 0.17711 0.07188 -0.21302 0.30089 -0.12134 95 9 H 1S -0.01454 -0.16756 -0.04883 0.00816 0.02193 96 2S -0.01570 -0.26707 -0.10171 0.00972 0.03590 97 10 N 1S 0.00284 0.01638 0.00489 0.00265 0.00087 98 2S 0.01890 0.09182 0.05472 0.01431 -0.01396 99 2PX -0.00223 0.08656 0.03330 0.00546 0.02152 100 2PY -0.00947 -0.01612 0.02349 0.00237 0.00148 101 2PZ 0.00115 0.01914 -0.03057 -0.00538 0.01824 102 3S -0.15360 -1.22029 -0.35850 -0.11497 -0.07587 103 3PX 0.11870 0.01345 -0.17448 -0.02623 -0.16587 104 3PY 0.06831 -0.31841 -0.24863 -0.06427 -0.18606 105 3PZ 0.00280 -0.09795 -0.00920 0.01044 -0.03008 106 4XX 0.00909 -0.01899 -0.00014 0.00558 -0.01229 107 4YY 0.00080 0.02504 0.02565 0.01116 -0.00553 108 4ZZ 0.00321 0.05162 0.00054 -0.00381 0.01497 109 4XY 0.00612 -0.00146 0.02404 0.01550 -0.01148 110 4XZ -0.00230 0.09908 -0.06514 -0.03352 0.02671 111 4YZ 0.00957 0.05831 0.09353 0.03046 -0.04745 112 11 H 1S -0.02765 0.06143 0.09678 0.03110 0.07416 113 2S -0.02522 0.03620 0.08260 0.01344 0.03415 114 12 H 1S 0.04367 0.00755 -0.04106 -0.00611 -0.07646 115 2S 0.03058 0.07568 -0.01465 -0.00577 -0.03029 116 13 H 1S 0.06147 0.40875 0.09402 0.00380 -0.01134 117 2S 0.09644 0.85651 0.23775 0.01387 0.00677 118 14 N 1S 0.00153 0.01487 0.00550 -0.00003 -0.00189 119 2S 0.00604 0.00247 -0.00692 -0.00528 -0.02775 120 2PX 0.00608 0.00994 0.00700 0.00179 0.00711 121 2PY 0.00671 0.09547 0.02070 0.00064 0.01013 122 2PZ 0.00389 0.00380 -0.02308 -0.00434 0.01133 123 3S 0.02816 0.26373 0.13243 0.05420 0.26823 124 3PX -0.11677 -0.69642 -0.31904 -0.01847 -0.00419 125 3PY -0.02009 -1.58958 -0.48530 -0.03766 -0.19209 126 3PZ -0.01082 -0.00062 0.07240 -0.00398 -0.06602 127 4XX -0.00199 -0.01221 -0.00666 -0.00162 -0.01243 128 4YY 0.01077 0.06089 0.02464 -0.00015 0.00240 129 4ZZ -0.00050 0.01980 0.00724 0.00263 0.00720 130 4XY 0.00017 -0.01855 -0.00837 -0.00121 -0.00225 131 4XZ -0.18929 0.00906 0.02552 0.05673 -0.06989 132 4YZ 0.52642 -0.07510 0.16351 -0.15099 0.05981 133 15 O 1S 0.00333 0.02455 0.00910 0.00046 0.00202 134 2S 0.06169 0.33014 0.12467 0.00358 0.01910 135 2PX 0.00628 -0.05074 -0.00523 -0.00107 -0.00964 136 2PY 0.01592 -0.02987 -0.01400 -0.00524 -0.01193 137 2PZ 0.10629 -0.01868 0.04786 -0.04068 0.00971 138 3S -0.16926 -1.75229 -0.61842 -0.04101 -0.19073 139 3PX -0.00697 0.06011 0.00986 0.00310 0.01336 140 3PY -0.07074 -0.61591 -0.21370 -0.01203 -0.06876 141 3PZ 0.06918 -0.00064 -0.00969 -0.00681 0.02134 142 4XX 0.01334 -0.03933 -0.01234 -0.00517 -0.02299 143 4YY 0.01973 0.06595 0.02410 -0.00078 -0.00373 144 4ZZ 0.01391 0.20921 0.07687 0.00807 0.03867 145 4XY -0.00073 -0.02618 -0.00753 -0.00058 -0.00342 146 4XZ -0.16522 0.02113 -0.02890 0.06579 -0.03468 147 4YZ -0.29688 0.05157 -0.11661 0.11173 -0.04466 148 16 O 1S 0.00173 0.02687 0.01167 0.00157 0.00369 149 2S 0.01923 0.49634 0.21268 0.03039 0.07617 150 2PX -0.00083 0.19408 0.06793 0.01009 0.03079 151 2PY 0.00866 -0.00120 -0.00970 -0.00291 -0.00532 152 2PZ -0.10974 0.01681 -0.03268 0.03920 -0.02655 153 3S -0.09316 -0.94277 -0.48271 -0.07180 -0.14890 154 3PX -0.01451 -0.36711 -0.16572 -0.02745 -0.06637 155 3PY 0.02071 0.22091 0.12521 0.01757 0.03539 156 3PZ -0.06812 0.00531 -0.01790 0.00977 0.01012 157 4XX 0.00390 0.21807 0.08391 0.01188 0.03563 158 4YY 0.00298 0.15053 0.05919 0.00858 0.01659 159 4ZZ 0.00900 0.01918 0.01969 0.00262 0.00587 160 4XY 0.00124 -0.00980 -0.00801 -0.00131 -0.00277 161 4XZ 0.30388 -0.04977 0.10806 -0.10682 0.05439 162 4YZ -0.16321 0.01757 -0.02236 0.06717 -0.04483 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.49150 1.56791 1.69242 1.71730 1.73306 1 1 C 1S -0.02305 -0.00177 -0.00661 -0.00008 -0.02083 2 2S -0.45046 -0.08909 -0.00268 -0.00164 -0.20510 3 2PX 0.05935 0.00355 0.01110 -0.00292 -0.00507 4 2PY 0.02707 0.11766 -0.12701 0.00699 0.05517 5 2PZ -0.00730 -0.00409 0.00204 0.00665 -0.00278 6 3S 3.23341 -0.33085 0.64768 -0.01279 2.04198 7 3PX -2.13974 1.62211 0.31773 -0.07854 -2.05673 8 3PY -0.92956 -0.04729 -0.90011 0.04677 -0.17222 9 3PZ -0.00124 -0.00888 -0.01570 -0.01593 0.02513 10 4XX -0.03302 0.00982 0.05092 -0.00226 0.01131 11 4YY -0.01516 -0.01972 -0.05967 0.00172 0.06348 12 4ZZ 0.05933 0.02490 0.02031 0.00110 -0.10492 13 4XY 0.00881 -0.06892 -0.05665 0.00693 0.10361 14 4XZ -0.01290 0.00238 0.00785 -0.05898 -0.00695 15 4YZ -0.00826 -0.02280 0.01547 0.00352 -0.01308 16 2 C 1S 0.01722 0.01535 -0.00505 0.00017 0.00195 17 2S 0.30330 0.37198 -0.03810 0.00670 0.18074 18 2PX -0.12263 0.21461 -0.10817 -0.00166 -0.12330 19 2PY -0.06785 -0.16904 0.01861 0.00059 0.01602 20 2PZ -0.00088 0.00920 -0.00134 -0.02377 0.00030 21 3S -0.64076 -0.99479 0.18545 -0.05520 -1.65092 22 3PX -0.29284 0.25697 0.78347 -0.02616 0.03772 23 3PY 1.58818 1.39734 -0.42914 0.03405 1.13838 24 3PZ 0.01285 0.00446 -0.00112 0.06785 0.00129 25 4XX 0.05305 0.00691 -0.02894 -0.00116 0.01243 26 4YY -0.08173 0.00499 0.07861 -0.00177 0.04830 27 4ZZ 0.03967 -0.01898 -0.03106 0.00270 -0.09203 28 4XY 0.02110 -0.05319 -0.05608 0.00777 0.11419 29 4XZ 0.01084 -0.00276 -0.00185 -0.09683 0.00299 30 4YZ -0.00802 0.02410 -0.00022 -0.03396 0.00135 31 3 C 1S 0.01401 -0.00772 0.00961 0.00090 0.00347 32 2S 0.19533 -0.06070 0.14786 0.02218 0.13435 33 2PX -0.11338 0.35254 0.14523 -0.02209 -0.28896 34 2PY 0.06021 -0.27065 0.12314 -0.00810 0.02900 35 2PZ 0.00033 -0.01523 -0.00175 -0.00639 0.00971 36 3S 0.31195 -1.55893 -0.55145 -0.08497 -0.56708 37 3PX 0.52223 -4.55025 -0.88958 0.20870 3.03975 38 3PY -2.53045 3.77597 -1.44131 0.06015 -1.92565 39 3PZ -0.00659 0.11222 0.02429 0.11046 -0.09881 40 4XX 0.04250 -0.08012 0.08736 -0.01074 -0.02683 41 4YY -0.02595 -0.06249 -0.13492 0.00866 0.14815 42 4ZZ 0.01062 0.12151 0.02774 0.00149 -0.18651 43 4XY 0.00761 0.03468 -0.00411 -0.00843 -0.10997 44 4XZ 0.02692 0.01440 0.00728 -0.07937 -0.02405 45 4YZ 0.00170 0.00030 -0.00961 -0.06643 0.02102 46 4 H 1S -0.22255 -0.19971 -0.02266 -0.00183 -0.16515 47 2S -0.41008 -0.40127 0.02910 -0.00447 -0.28208 48 5 C 1S -0.00143 -0.03197 0.02116 -0.00104 -0.01460 49 2S -0.15360 -0.51496 -0.01822 0.00343 -0.14775 50 2PX 0.23984 0.01499 0.11343 -0.00850 -0.08120 51 2PY 0.17358 0.00182 0.28735 -0.01274 0.02397 52 2PZ 0.00235 0.00214 0.00169 0.03571 -0.00110 53 3S 0.04601 3.78467 -4.19610 0.14491 0.71743 54 3PX -1.85715 1.41996 1.20902 -0.04139 0.03720 55 3PY -0.43886 -2.35800 2.07912 -0.05622 -0.11629 56 3PZ -0.00236 -0.01779 0.00641 -0.26130 0.01033 57 4XX 0.02120 -0.00938 -0.07953 0.00733 0.14973 58 4YY -0.10132 -0.00229 0.09534 -0.00900 -0.02817 59 4ZZ 0.09646 0.02451 -0.05264 0.00496 -0.10414 60 4XY 0.10429 -0.00620 -0.08633 -0.00685 -0.21848 61 4XZ -0.00809 -0.01705 0.00300 -0.02990 -0.00175 62 4YZ -0.00889 -0.00036 0.00996 0.29212 -0.00919 63 6 C 1S 0.00625 -0.00148 -0.02024 -0.00089 -0.02928 64 2S 0.00108 -0.08195 -0.06775 -0.00617 -0.13590 65 2PX 0.33731 0.02034 -0.25828 0.01350 0.04953 66 2PY 0.02745 0.01250 0.14581 -0.00475 -0.02539 67 2PZ 0.01156 0.00053 0.00225 0.03819 -0.00507 68 3S -0.75452 -0.85095 4.20005 0.05813 3.03504 69 3PX -2.35248 -0.12154 -2.49481 0.12823 -0.46629 70 3PY -0.63348 -1.27411 1.37184 -0.00465 1.30968 71 3PZ -0.01770 -0.01007 -0.01007 -0.29227 0.03910 72 4XX 0.06053 -0.03508 0.11000 -0.01372 -0.10852 73 4YY -0.12576 0.03099 -0.10491 0.01819 0.23451 74 4ZZ 0.08374 0.02423 0.03518 -0.00090 -0.10150 75 4XY 0.02860 -0.05786 0.08623 0.00071 0.09104 76 4XZ -0.02882 -0.00035 0.00946 0.09214 0.00027 77 4YZ -0.02032 -0.00217 -0.01059 -0.30727 0.01536 78 7 H 1S -0.24967 0.24147 0.15488 -0.01880 -0.32088 79 2S -0.31514 0.67941 -0.01543 0.00030 0.02505 80 8 C 1S 0.00828 0.03691 0.00242 0.00050 0.01793 81 2S 0.46368 0.61461 0.04457 -0.00533 -0.02320 82 2PX -0.36776 0.35959 0.11729 0.00453 0.14963 83 2PY -0.08868 -0.02251 -0.34393 0.01626 0.09020 84 2PZ -0.00428 0.00312 -0.00255 -0.01621 -0.00032 85 3S -2.86560 -2.24599 -0.41834 -0.05538 -2.75413 86 3PX 3.66296 -2.40886 -2.35975 0.07899 0.15817 87 3PY 1.13745 -2.16058 7.24562 -0.20944 1.11661 88 3PZ 0.00632 -0.01837 0.05328 0.61513 -0.02252 89 4XX -0.13870 0.10227 -0.09536 0.01814 0.34395 90 4YY -0.03100 -0.03831 0.09873 -0.01447 -0.19689 91 4ZZ 0.17591 -0.07622 -0.00691 -0.00459 -0.21422 92 4XY -0.04891 0.01347 0.15615 0.00340 0.16754 93 4XZ 0.00341 -0.01103 -0.00732 -0.35501 0.01489 94 4YZ -0.00215 0.01223 -0.00258 -0.12959 0.00514 95 9 H 1S 0.29410 -0.29330 -0.06493 0.01012 0.18715 96 2S 0.60749 -0.52245 -0.05707 0.01960 0.52406 97 10 N 1S 0.02668 -0.08991 -0.00143 0.00152 0.03388 98 2S 0.25798 -1.10488 -0.04423 0.01376 0.31046 99 2PX 0.04186 0.00869 -0.00063 0.00552 0.09597 100 2PY -0.03290 0.01858 -0.02188 -0.00040 -0.02893 101 2PZ 0.00914 -0.00808 0.00182 0.00653 -0.00423 102 3S -1.80315 5.95939 0.04359 -0.08174 -2.50689 103 3PX 0.45386 -1.51868 0.06842 -0.02386 0.52044 104 3PY -0.16191 1.41831 0.23481 -0.04724 -0.78429 105 3PZ -0.13204 0.24305 -0.03318 -0.03345 -0.05272 106 4XX 0.05756 -0.24116 -0.13894 0.01081 0.26012 107 4YY 0.01672 -0.31172 0.06957 -0.01204 0.03470 108 4ZZ 0.04144 0.13828 0.05688 0.00561 -0.20799 109 4XY 0.03519 -0.07932 -0.02418 -0.01213 0.01750 110 4XZ -0.03419 -0.04106 0.06727 0.01886 -0.04194 111 4YZ -0.02548 -0.01861 0.07018 -0.05376 -0.06053 112 11 H 1S 0.07167 -0.17418 0.03626 0.01571 0.02822 113 2S 0.05117 -0.03883 -0.03509 0.01079 0.00806 114 12 H 1S 0.09623 -0.16434 0.02019 -0.00885 0.03326 115 2S 0.10206 -0.05132 0.08369 -0.00081 -0.09352 116 13 H 1S -0.23410 -0.28662 -0.13117 -0.00929 -0.27872 117 2S -0.27398 -0.37427 0.09233 -0.00033 0.31967 118 14 N 1S -0.05905 0.01426 -0.00194 0.00008 -0.01448 119 2S -0.60258 -0.09219 -0.03002 -0.02712 -0.76013 120 2PX 0.14659 0.05299 -0.12566 -0.00967 -0.25369 121 2PY 0.03683 -0.06338 0.43883 -0.01605 -0.01354 122 2PZ 0.00174 -0.00293 0.00263 0.07516 -0.00134 123 3S 5.74932 0.81983 0.27858 0.07066 3.17628 124 3PX 0.22627 -1.74019 1.86861 -0.00774 0.93417 125 3PY 0.17035 0.55874 -6.19905 0.17261 -0.66899 126 3PZ -0.00798 0.01562 -0.00819 -0.43188 0.01322 127 4XX -0.25298 0.04875 0.01339 0.00571 0.15956 128 4YY -0.05354 0.04955 -0.01159 -0.00355 -0.09905 129 4ZZ 0.18144 -0.06304 -0.00593 -0.00504 -0.16317 130 4XY -0.08604 -0.03261 -0.02591 0.00862 0.11413 131 4XZ -0.00393 0.00753 -0.01336 -0.27080 0.00573 132 4YZ -0.01108 -0.00209 -0.00600 -0.08680 0.00157 133 15 O 1S 0.03453 0.02540 0.06474 -0.00144 0.02463 134 2S 0.59599 0.47251 1.08483 -0.02253 0.54154 135 2PX 0.11236 0.12369 -0.07744 0.00479 0.09651 136 2PY 0.04256 0.06041 0.14287 -0.00224 0.08050 137 2PZ -0.00584 -0.00167 -0.00335 -0.02574 0.00001 138 3S -2.11932 -1.18825 -5.26481 0.12049 -1.93799 139 3PX -0.28495 -0.06902 -0.57242 0.00571 -0.39324 140 3PY -0.80376 -0.48412 -1.84940 0.03863 -0.75958 141 3PZ 0.00875 0.00063 0.01786 0.09832 0.00138 142 4XX 0.00472 0.16961 0.20375 -0.00778 0.19775 143 4YY 0.09963 0.16585 0.27392 -0.00264 0.16291 144 4ZZ 0.33670 -0.01018 0.23293 -0.00463 -0.04045 145 4XY 0.10485 -0.02964 0.17330 -0.01435 -0.07611 146 4XZ -0.00182 0.00202 -0.02218 -0.51283 0.02277 147 4YZ 0.01002 0.00161 0.00447 0.09891 -0.00320 148 16 O 1S 0.03253 0.04167 -0.05820 0.00157 0.00564 149 2S 0.54150 0.72200 -0.96531 0.03243 0.24047 150 2PX 0.07731 0.08683 -0.00050 0.00528 0.13323 151 2PY 0.02428 -0.01931 0.16547 -0.00560 0.02791 152 2PZ 0.00294 0.00294 -0.00183 -0.02419 -0.00015 153 3S -2.09949 -2.68218 4.85506 -0.14075 -0.46314 154 3PX -0.64725 -0.70553 1.41160 -0.04965 -0.33250 155 3PY 0.53064 0.74247 -1.07628 0.02794 0.07888 156 3PZ -0.00135 -0.00487 0.00504 0.09616 -0.00203 157 4XX 0.06794 0.12092 -0.34315 0.01151 -0.02399 158 4YY -0.04003 0.21251 -0.07510 0.00848 0.23336 159 4ZZ 0.36864 0.14902 -0.21881 0.00080 -0.08634 160 4XY -0.09817 -0.05906 0.08947 0.00163 0.05835 161 4XZ -0.00392 -0.00285 -0.01408 -0.35486 0.01657 162 4YZ 0.00306 0.00424 -0.01346 -0.36602 0.01376 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.75643 1.76432 1.80484 1.81234 1.86422 1 1 C 1S 0.01207 -0.01972 0.02262 -0.00194 0.05674 2 2S 0.07057 -0.13144 0.00868 -0.04401 0.99146 3 2PX 0.04642 0.01117 -0.00312 0.00597 -0.16593 4 2PY 0.00307 -0.13389 0.24758 0.00836 -0.01300 5 2PZ -0.00456 -0.00520 0.00381 -0.00214 0.01364 6 3S -2.12783 2.47339 -2.52623 0.31178 -7.98208 7 3PX 1.61627 -1.09738 0.52754 -0.23204 5.26970 8 3PY 0.44770 -0.58809 0.72396 -0.03669 1.06217 9 3PZ 0.02802 0.00808 -0.01649 0.02206 -0.15039 10 4XX 0.03835 0.14564 -0.10005 -0.00270 -0.08982 11 4YY 0.14604 -0.22346 0.11150 0.00292 -0.02732 12 4ZZ -0.30538 0.11954 -0.04038 0.00234 0.04826 13 4XY -0.14363 -0.16873 0.03517 0.00250 -0.09898 14 4XZ -0.01962 -0.00314 -0.00486 -0.01772 0.09500 15 4YZ -0.02136 -0.01328 -0.01300 -0.03248 0.14138 16 2 C 1S -0.02510 0.01743 -0.00502 0.00281 -0.05595 17 2S -0.54097 0.45886 -0.02517 0.04951 -0.93988 18 2PX -0.01165 -0.19681 -0.04175 -0.00018 -0.07771 19 2PY 0.09146 -0.03640 -0.02697 -0.00697 0.10466 20 2PZ 0.00207 0.00223 0.00170 0.00847 -0.00989 21 3S 3.10020 -1.95969 0.45345 -0.42895 9.34185 22 3PX -0.53330 0.62216 0.00743 0.05920 -1.19226 23 3PY -1.55573 1.62161 -0.45527 0.23536 -5.02367 24 3PZ -0.01391 0.00618 0.00390 -0.01691 0.00696 25 4XX 0.14271 -0.18875 0.05684 0.00056 -0.04348 26 4YY 0.06803 0.15062 -0.02433 -0.00627 0.12992 27 4ZZ -0.26877 0.04802 0.00199 0.00315 0.02201 28 4XY -0.11388 -0.17158 0.03957 -0.00191 0.06660 29 4XZ -0.00864 -0.00163 0.00587 -0.01645 0.04806 30 4YZ 0.00460 0.00396 0.00052 -0.01054 -0.02362 31 3 C 1S -0.03242 0.00792 -0.00030 0.00195 -0.04273 32 2S -0.68818 0.17746 -0.11568 0.02227 -0.53747 33 2PX 0.16538 0.11126 0.00848 0.00241 0.03889 34 2PY 0.04037 0.18989 -0.19802 -0.00323 -0.05395 35 2PZ 0.00031 0.00238 -0.00243 -0.01562 0.01949 36 3S 3.54764 -1.22377 0.43699 -0.32809 7.53026 37 3PX -1.89389 -0.21745 0.54420 0.19161 -4.56290 38 3PY 0.64665 -1.56912 2.86705 -0.08155 3.37404 39 3PZ -0.06101 -0.00860 0.07140 -0.02833 0.35012 40 4XX 0.17510 0.22345 -0.30061 -0.00736 -0.04593 41 4YY 0.05120 -0.28035 0.20044 0.00928 -0.13405 42 4ZZ -0.27748 0.05360 0.11656 -0.00578 0.32996 43 4XY 0.25043 -0.05171 0.09564 0.00070 0.14580 44 4XZ -0.02602 0.00085 0.00293 0.00270 0.05951 45 4YZ 0.02657 -0.00420 -0.02950 0.00108 -0.05497 46 4 H 1S 0.08327 -0.24619 0.05762 -0.00808 0.14969 47 2S 0.28139 -0.40286 0.10720 -0.05088 1.07794 48 5 C 1S 0.00899 -0.02240 -0.00077 -0.00265 0.05834 49 2S 0.01711 -0.10496 -0.03929 -0.04548 0.95174 50 2PX 0.04734 0.03377 -0.12598 -0.00394 0.03810 51 2PY 0.08915 0.05656 -0.05194 0.00088 0.00331 52 2PZ 0.00082 0.00102 0.00050 -0.02206 0.00281 53 3S -1.91594 3.05162 -0.17897 0.38333 -8.27193 54 3PX -1.57021 0.28568 0.03091 0.22804 -5.01455 55 3PY 0.56654 -1.35742 0.22178 -0.16909 3.64892 56 3PZ -0.00088 -0.01039 0.00334 0.02815 0.03206 57 4XX 0.00397 -0.19836 -0.05475 -0.00572 0.08298 58 4YY 0.14870 0.17122 0.01205 0.00064 -0.03261 59 4ZZ -0.26353 0.07871 0.02467 0.00880 -0.10695 60 4XY 0.14774 -0.16816 -0.05797 -0.00063 -0.12424 61 4XZ -0.00587 -0.00453 -0.00630 -0.02291 0.04366 62 4YZ 0.01336 -0.00191 -0.01637 0.01155 -0.03933 63 6 C 1S 0.01700 0.00805 0.00152 -0.00264 0.06465 64 2S 0.01207 0.01139 0.22674 -0.03086 0.92655 65 2PX -0.00288 -0.09426 0.19703 0.00495 -0.03864 66 2PY -0.02663 0.00886 0.12095 0.00079 0.08794 67 2PZ -0.00188 0.00461 0.00207 0.02111 0.01686 68 3S -3.06865 -1.26723 0.36564 0.40697 -9.18026 69 3PX -0.93629 0.41848 0.82048 0.07185 -1.47397 70 3PY -1.36438 0.10579 -0.85346 0.23902 -5.82466 71 3PZ 0.01302 -0.01147 -0.02386 -0.01401 -0.18224 72 4XX 0.30020 0.05629 0.04057 0.00192 -0.01873 73 4YY -0.14937 -0.02646 -0.10579 -0.00332 -0.07790 74 4ZZ -0.28599 0.01043 0.10470 0.00641 0.02634 75 4XY -0.02368 0.28462 -0.11261 0.00006 -0.02528 76 4XZ 0.02016 -0.01477 -0.04722 0.03447 -0.13216 77 4YZ 0.01219 -0.00895 -0.03020 0.03023 -0.10529 78 7 H 1S -0.09503 -0.13286 0.01456 0.02697 -0.67498 79 2S -0.42121 0.26674 -0.09629 0.06577 -1.41975 80 8 C 1S -0.01720 0.00921 -0.00033 0.00265 -0.04954 81 2S -0.30143 0.06374 -0.01255 0.04635 -0.87325 82 2PX -0.06313 0.04049 -0.02858 0.00622 -0.14096 83 2PY -0.00604 -0.01075 0.08462 -0.00002 0.04928 84 2PZ 0.00036 -0.00272 -0.00159 0.00072 -0.00903 85 3S 1.91393 -1.52144 1.05676 -0.36685 8.00317 86 3PX 1.50914 0.55288 -0.11506 -0.29602 6.53852 87 3PY 0.01501 -2.06945 -0.12367 -0.05350 1.32011 88 3PZ 0.00764 -0.00297 -0.00699 -0.00038 0.03814 89 4XX -0.10416 -0.00393 0.01958 -0.00154 0.07197 90 4YY 0.26028 -0.01358 -0.03132 -0.00095 -0.06321 91 4ZZ -0.23538 0.02678 0.02243 -0.00020 0.10796 92 4XY -0.05971 0.25801 -0.06380 0.00101 0.03429 93 4XZ -0.01037 0.00407 0.00769 -0.00968 0.02361 94 4YZ 0.00533 -0.00290 -0.00262 0.01263 -0.04856 95 9 H 1S -0.11106 0.03038 0.08536 0.02019 -0.28303 96 2S -0.43507 0.24442 -0.11492 0.05512 -1.23726 97 10 N 1S -0.01570 0.00742 -0.01322 -0.00022 -0.01177 98 2S 0.05784 0.02313 -0.04204 -0.00978 0.13726 99 2PX -0.06483 -0.02549 0.01136 0.00452 -0.15442 100 2PY 0.04470 -0.06263 0.15414 -0.00123 0.12193 101 2PZ 0.00232 -0.00221 0.00593 -0.00545 0.03171 102 3S 0.38559 -0.36607 0.91049 -0.02284 1.45171 103 3PX 0.14106 0.28028 -0.74493 -0.00070 -0.24887 104 3PY 0.03846 0.15619 -0.35172 -0.01843 0.40447 105 3PZ 0.09529 -0.01659 -0.00441 0.02129 -0.14748 106 4XX 0.03421 -0.08741 0.28325 0.02010 -0.17971 107 4YY 0.11905 0.10130 -0.41027 -0.00556 -0.09078 108 4ZZ -0.17841 0.00434 0.12404 -0.01532 0.29444 109 4XY 0.10649 -0.03559 0.05018 0.01661 -0.05365 110 4XZ -0.00891 -0.02537 -0.19878 -0.03867 0.13503 111 4YZ 0.02235 -0.03531 -0.23093 0.02168 -0.10307 112 11 H 1S -0.09962 0.04510 0.04485 -0.00803 0.09504 113 2S -0.01464 -0.03457 0.19027 -0.00353 0.06349 114 12 H 1S -0.11987 -0.00394 -0.04076 -0.00675 0.10352 115 2S 0.02648 0.00419 -0.15120 -0.00452 0.09515 116 13 H 1S 0.05415 0.01183 -0.02627 0.01670 -0.37459 117 2S -0.36127 0.14842 -0.17952 0.06154 -1.41019 118 14 N 1S -0.02661 0.00217 0.00664 0.00143 -0.02070 119 2S -0.18489 -0.15512 0.10889 0.02009 -0.39355 120 2PX 0.16811 -0.04970 -0.02664 -0.00231 -0.01657 121 2PY 0.00349 -0.18767 0.07335 0.00341 -0.01980 122 2PZ 0.00147 0.00092 -0.00174 0.00046 0.00080 123 3S 2.21156 0.35118 -0.70754 -0.16077 3.11707 124 3PX -0.87744 -0.08001 0.43531 -0.00743 0.81720 125 3PY 0.17755 1.81524 -1.58087 -0.08315 0.69486 126 3PZ -0.00756 -0.00467 0.00917 -0.00073 -0.01326 127 4XX -0.07895 -0.00907 -0.13959 -0.00409 -0.00179 128 4YY 0.07365 0.01324 0.14149 0.00821 -0.13240 129 4ZZ -0.09078 -0.00290 0.01812 -0.00005 0.09618 130 4XY -0.00644 0.14039 0.20709 0.00562 0.02284 131 4XZ -0.00616 0.00059 0.00099 -0.00401 -0.00174 132 4YZ -0.00275 -0.00047 -0.00167 0.01057 -0.00526 133 15 O 1S 0.01160 -0.02052 0.01564 0.00043 0.00027 134 2S 0.30196 -0.30794 0.22017 0.00540 0.05446 135 2PX 0.06340 0.08989 0.00001 -0.00092 0.04238 136 2PY -0.01688 -0.08423 -0.06738 -0.00413 0.07043 137 2PZ -0.00052 -0.00068 -0.00171 0.04570 -0.00174 138 3S -1.02952 1.48075 -1.20953 -0.03596 -0.03617 139 3PX -0.01481 0.01429 -0.20139 -0.00627 -0.08365 140 3PY -0.43694 0.53980 -0.40140 -0.00699 -0.10301 141 3PZ 0.00355 -0.00169 0.00413 -0.05756 0.00408 142 4XX -0.02370 -0.36709 -0.38725 -0.01590 0.13515 143 4YY 0.13237 -0.03109 0.08943 -0.00038 0.01606 144 4ZZ 0.01564 0.16566 0.39015 0.01733 -0.09656 145 4XY -0.05721 -0.18777 0.06214 0.00754 -0.07318 146 4XZ -0.00889 0.00556 -0.00082 0.63767 0.04972 147 4YZ 0.00267 0.00207 0.00926 -0.28403 -0.02350 148 16 O 1S 0.02270 0.01832 -0.02233 -0.00107 0.00515 149 2S 0.46923 0.30364 -0.39038 -0.02234 0.19080 150 2PX 0.04560 0.02365 0.00272 -0.00308 0.08588 151 2PY -0.03259 -0.11532 -0.06449 -0.00161 0.00160 152 2PZ -0.00019 0.00079 0.00096 -0.04485 -0.00224 153 3S -1.75879 -1.33412 1.77910 0.09693 -0.67291 154 3PX -0.45189 -0.42450 0.60517 0.03537 -0.34183 155 3PY 0.55034 0.28098 -0.33351 -0.02081 0.11059 156 3PZ 0.00102 -0.00061 -0.00228 0.05662 0.00427 157 4XX 0.23073 0.36967 0.15234 0.00162 0.00313 158 4YY 0.13937 0.02185 0.04689 -0.00815 0.09687 159 4ZZ -0.10457 -0.15213 -0.37779 -0.00460 0.00324 160 4XY 0.03001 0.14708 0.27742 0.00481 0.01279 161 4XZ -0.01081 0.00495 0.02031 -0.37199 -0.01169 162 4YZ -0.01029 0.00658 0.02400 -0.60841 -0.03380 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.87710 1.88862 1.92191 1.92580 1.94908 1 1 C 1S 0.01109 -0.02119 -0.01283 -0.01808 0.01642 2 2S 0.38748 0.01402 -0.24621 -0.26775 0.41972 3 2PX 0.06356 -0.15166 0.03861 0.01974 -0.05491 4 2PY 0.01436 0.02432 -0.04580 -0.08564 -0.10505 5 2PZ 0.00067 -0.00539 0.00182 0.02315 -0.00189 6 3S -2.57220 2.83928 1.81088 2.49785 -3.22864 7 3PX 2.28630 -0.20420 -1.21797 -1.44546 2.10581 8 3PY 0.72917 -1.68835 -0.24724 -0.48201 0.84925 9 3PZ -0.03146 0.00848 -0.22431 -0.26064 0.03470 10 4XX 0.43007 -0.14714 -0.00181 -0.01624 -0.05638 11 4YY -0.18186 0.03735 0.02878 0.03472 0.05544 12 4ZZ -0.24502 0.17484 -0.01683 0.00558 -0.05275 13 4XY 0.33151 0.13577 -0.01768 -0.00835 -0.02999 14 4XZ 0.02353 0.02049 0.30476 0.12021 -0.03120 15 4YZ 0.03089 0.02453 0.26797 0.28636 -0.04604 16 2 C 1S -0.02871 0.01598 0.01025 0.01404 -0.01950 17 2S -0.27138 0.38665 0.15974 0.21412 -0.39505 18 2PX 0.18711 0.06431 -0.00068 0.02549 0.11030 19 2PY 0.00443 -0.09378 -0.02169 -0.03561 0.00307 20 2PZ -0.00169 -0.00137 0.00366 -0.03654 0.00461 21 3S 3.32695 -1.24956 -1.92265 -2.45869 2.64560 22 3PX -0.88430 0.63453 0.25441 0.38178 -0.54919 23 3PY -1.59395 1.39866 0.97376 1.25704 -1.99515 24 3PZ -0.00124 -0.00215 -0.00290 0.09496 -0.02000 25 4XX -0.13281 0.03836 0.06285 0.09880 0.11061 26 4YY 0.27216 -0.01979 -0.08466 -0.13438 -0.19783 27 4ZZ -0.07145 -0.02569 -0.02199 -0.02619 0.08095 28 4XY 0.16045 0.29517 -0.07051 -0.05437 -0.02789 29 4XZ 0.01335 0.00330 0.17335 0.05076 -0.01537 30 4YZ -0.00644 -0.00659 -0.06752 0.00071 0.00345 31 3 C 1S -0.03880 0.00660 0.01346 0.01734 -0.03100 32 2S -0.61898 -0.01351 0.18107 0.22040 -0.63704 33 2PX 0.07600 0.16479 -0.04544 -0.04313 0.11296 34 2PY 0.09968 0.04271 0.01772 0.03233 -0.07128 35 2PZ 0.01221 -0.00410 0.07204 0.06121 -0.00874 36 3S 3.97888 -0.91096 -1.71823 -2.16247 3.30277 37 3PX -1.79656 -2.20746 1.24748 1.31616 -1.84241 38 3PY 0.94000 -2.36236 -0.92949 -1.49781 1.68550 39 3PZ 0.07162 -0.06047 0.31238 0.60223 -0.03871 40 4XX 0.05276 0.04674 0.00770 0.04362 0.11504 41 4YY 0.08278 -0.09544 0.01504 -0.01490 -0.03162 42 4ZZ -0.14249 0.02745 -0.07016 -0.09401 -0.08309 43 4XY -0.43128 0.09775 -0.06169 -0.10053 -0.14759 44 4XZ 0.00864 0.02945 0.07796 -0.03550 0.00214 45 4YZ -0.00037 0.04273 0.07985 -0.08219 -0.00965 46 4 H 1S -0.17214 -0.27037 0.04031 0.05255 0.33619 47 2S 0.40387 -0.38524 -0.22020 -0.29304 0.45181 48 5 C 1S 0.01484 -0.01652 -0.01341 -0.01775 0.01909 49 2S 0.36618 -0.24493 -0.21982 -0.29516 0.26511 50 2PX 0.09757 -0.12470 -0.01851 -0.03814 -0.01987 51 2PY 0.02832 -0.05015 -0.01272 -0.03250 -0.08514 52 2PZ -0.00012 -0.00271 -0.02142 0.02902 -0.00241 53 3S -2.94678 2.31118 1.70049 2.17978 -2.69783 54 3PX -1.58665 0.66804 0.95899 1.32202 -0.62318 55 3PY 0.85193 -0.56336 -0.72209 -0.84781 1.08107 56 3PZ 0.01295 0.01151 0.27934 -0.16368 0.00821 57 4XX -0.03057 0.20777 -0.02693 0.00051 0.06852 58 4YY -0.05848 -0.23230 0.03374 -0.00794 -0.09560 59 4ZZ 0.03366 0.04682 -0.00828 0.00184 -0.02352 60 4XY 0.00753 -0.12867 0.08831 0.13472 0.13699 61 4XZ 0.00942 0.00891 0.13646 0.08589 -0.01685 62 4YZ -0.01495 -0.00085 -0.40840 0.14222 0.00174 63 6 C 1S 0.01603 0.01599 -0.01464 -0.01732 0.01378 64 2S 0.45790 -0.12568 -0.23211 -0.34424 0.19359 65 2PX 0.22603 -0.03113 0.02934 0.04205 0.02988 66 2PY 0.01182 -0.10402 -0.03414 -0.08348 -0.07038 67 2PZ 0.00149 -0.00164 -0.01318 0.03797 -0.00346 68 3S -3.26397 -2.17185 1.93423 2.29319 -2.17847 69 3PX -1.23514 -0.82699 0.39817 0.30567 -0.61902 70 3PY -1.79445 0.47700 1.14323 1.53250 -1.44554 71 3PZ -0.03046 0.04847 0.07987 -0.49306 0.03083 72 4XX -0.04271 0.12707 0.00216 0.01332 0.00468 73 4YY 0.07012 0.01281 0.06982 0.12716 0.20179 74 4ZZ -0.06863 -0.18307 -0.05315 -0.12643 -0.23262 75 4XY 0.04036 -0.13395 0.01763 0.02010 0.21155 76 4XZ -0.02877 0.05414 -0.33205 -0.20273 0.02535 77 4YZ -0.01441 0.06727 0.14740 -0.49980 0.04048 78 7 H 1S -0.04609 -0.06656 0.16360 0.23632 0.05564 79 2S -0.44143 0.09281 0.25908 0.31892 -0.19521 80 8 C 1S -0.02159 0.00043 0.00701 0.00650 -0.01944 81 2S 0.09959 0.03291 0.07493 0.08692 -0.43968 82 2PX -0.05646 -0.08170 0.00560 0.00084 0.30374 83 2PY -0.01547 0.30606 -0.02717 -0.01718 -0.01275 84 2PZ -0.00256 -0.00008 -0.08533 0.03571 -0.00150 85 3S 2.21348 -1.02897 -1.49562 -1.89957 2.88967 86 3PX 1.49240 0.09526 -1.04873 -1.34060 -0.17785 87 3PY 0.52102 -1.03953 -0.32688 -0.33110 0.51688 88 3PZ -0.00191 -0.04085 -0.45608 0.44107 -0.01713 89 4XX -0.19687 0.15664 0.01396 0.03871 0.17442 90 4YY 0.03602 -0.11816 0.03596 0.03939 -0.03557 91 4ZZ 0.17093 -0.03721 -0.09185 -0.13155 -0.04480 92 4XY -0.14051 -0.22532 -0.00982 -0.06594 0.03808 93 4XZ 0.00320 -0.00692 0.05170 0.01337 -0.00078 94 4YZ -0.00927 0.01252 -0.06206 -0.13274 0.01574 95 9 H 1S -0.70354 0.00578 0.10320 0.11602 -0.12353 96 2S -0.49926 0.07125 0.26277 0.30819 -0.54960 97 10 N 1S 0.00554 -0.00619 0.01174 0.01711 -0.00775 98 2S -0.21720 -0.00682 0.08813 0.12803 -0.18679 99 2PX 0.17597 -0.12603 0.02761 0.02735 0.05454 100 2PY -0.13466 -0.05287 -0.02317 -0.05291 -0.05700 101 2PZ -0.00521 -0.00615 0.03907 0.05445 -0.01184 102 3S 0.53022 0.24981 -0.76679 -1.04433 1.02860 103 3PX -0.16947 0.67551 0.08885 0.15921 -0.28383 104 3PY 0.18990 0.77312 -0.08782 -0.03183 0.21575 105 3PZ -0.02230 0.05956 -0.23428 -0.36451 0.06110 106 4XX 0.06516 -0.41451 -0.00427 -0.09335 -0.00155 107 4YY 0.00535 0.38557 -0.05173 0.00237 0.00139 108 4ZZ -0.17579 0.03701 0.07121 0.11095 -0.07084 109 4XY -0.16641 -0.00377 -0.12542 -0.19612 -0.05206 110 4XZ 0.03412 0.25051 0.22435 0.33548 -0.07675 111 4YZ -0.01717 0.31302 -0.20764 -0.30026 0.01009 112 11 H 1S 0.04684 -0.13868 0.05333 0.11872 0.02557 113 2S -0.03508 -0.25982 0.03358 0.01757 0.02369 114 12 H 1S 0.04923 0.08261 0.08894 0.10399 -0.01810 115 2S 0.00483 0.22463 0.00835 0.06583 -0.02397 116 13 H 1S -0.21788 0.14374 0.02278 0.01140 -0.40863 117 2S -0.42960 0.27682 0.27372 0.37604 -0.19487 118 14 N 1S -0.01669 -0.00303 0.00032 -0.00096 0.03928 119 2S 0.07783 -0.04007 0.01053 0.01621 0.50842 120 2PX 0.17553 0.00870 -0.00795 -0.00023 -0.00018 121 2PY 0.05183 -0.01268 -0.00615 -0.00479 0.00236 122 2PZ -0.00056 0.00051 0.01465 -0.01151 0.00056 123 3S 0.89128 0.21410 -0.31050 -0.36792 -2.53822 124 3PX -0.43997 0.18724 -0.14962 -0.17317 0.58176 125 3PY -0.40685 -0.55891 -0.04268 -0.21673 -0.18685 126 3PZ 0.00794 0.03478 0.43743 -0.34966 0.01650 127 4XX -0.16322 -0.14232 0.01012 -0.01393 0.10391 128 4YY 0.09818 0.14596 0.03205 0.06467 -0.17465 129 4ZZ 0.04166 -0.01835 -0.05280 -0.07127 0.10688 130 4XY -0.00988 0.24622 0.00102 0.03040 0.17671 131 4XZ 0.00486 0.02195 0.27826 -0.21524 0.00990 132 4YZ -0.00033 0.00640 0.08025 -0.08130 0.00555 133 15 O 1S 0.01163 0.01289 0.00014 0.00224 -0.01296 134 2S 0.17268 0.20009 -0.00581 0.02470 -0.01834 135 2PX -0.00173 0.04958 -0.00299 -0.00047 0.15394 136 2PY -0.04471 -0.10089 -0.01736 -0.04004 0.06699 137 2PZ 0.00103 0.00589 0.07648 -0.06544 0.00290 138 3S -0.79851 -0.86579 -0.01369 -0.18535 0.65855 139 3PX -0.00902 -0.24039 0.01080 -0.01510 -0.28033 140 3PY -0.27844 -0.25365 0.00106 -0.04767 0.36458 141 3PZ -0.00056 -0.01089 -0.17823 0.15037 -0.00896 142 4XX 0.02141 -0.16874 -0.03117 -0.05099 -0.50453 143 4YY 0.05795 0.06502 0.00492 0.01783 0.04333 144 4ZZ 0.00258 0.16413 0.01482 0.02710 0.43532 145 4XY 0.04170 0.05645 -0.00214 0.01533 -0.07952 146 4XZ 0.00184 -0.03777 -0.32397 0.31946 -0.01282 147 4YZ -0.00674 -0.00908 -0.20083 0.11334 -0.00310 148 16 O 1S 0.00476 -0.01169 -0.00005 -0.00213 -0.01844 149 2S 0.05350 -0.13352 -0.01063 -0.03998 -0.14956 150 2PX -0.02765 0.02963 -0.01832 -0.02074 0.15852 151 2PY -0.03515 -0.10287 -0.00128 -0.01737 -0.02531 152 2PZ 0.00123 0.00713 0.07782 -0.06253 0.00284 153 3S -0.26387 0.65504 -0.00414 0.12672 1.25927 154 3PX 0.04722 0.26380 0.02521 0.08589 0.20157 155 3PY 0.19156 -0.03537 0.02175 0.02319 -0.50042 156 3PZ -0.00303 -0.01507 -0.18001 0.14588 -0.00667 157 4XX 0.14386 0.03699 0.01312 0.01523 -0.36092 158 4YY 0.03348 0.07728 -0.02193 -0.01516 -0.05259 159 4ZZ -0.13134 -0.15599 -0.00241 -0.02512 0.35074 160 4XY 0.07640 0.12556 -0.00410 0.00815 -0.19386 161 4XZ -0.01079 -0.03756 -0.39285 0.30659 -0.01190 162 4YZ -0.00927 -0.00830 -0.06906 0.01356 0.00451 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.95662 2.01441 2.05665 2.07244 2.09846 1 1 C 1S -0.02123 -0.00667 -0.00662 0.00315 0.02797 2 2S -0.29436 -0.21997 -0.10991 0.41185 0.40138 3 2PX 0.03373 0.12632 0.02072 -0.24698 -0.06124 4 2PY 0.19971 -0.04145 0.12712 -0.06701 0.14093 5 2PZ 0.00405 0.00141 -0.00268 0.01254 -0.00420 6 3S 2.16926 0.84565 -0.27353 -1.16341 -3.16490 7 3PX -1.10972 -0.76387 0.17424 0.00663 1.75231 8 3PY -0.63818 0.21614 0.21023 0.58757 0.86589 9 3PZ -0.07470 0.03148 -0.06239 0.06628 -0.02732 10 4XX 0.21073 0.37251 0.02099 -0.11750 -0.10545 11 4YY -0.05173 -0.29339 0.09472 0.02527 -0.09110 12 4ZZ -0.13828 -0.10155 -0.12296 0.16796 0.14354 13 4XY 0.14090 -0.31860 -0.09511 -0.19247 0.03681 14 4XZ 0.06054 -0.03395 0.06974 -0.09108 0.03757 15 4YZ 0.08737 -0.05381 0.12018 -0.10381 0.09645 16 2 C 1S -0.00211 0.00223 0.00874 -0.00391 0.01027 17 2S 0.03277 -0.27666 0.00428 -0.31741 0.16101 18 2PX 0.07381 -0.01267 -0.06600 0.11154 -0.04595 19 2PY 0.12732 0.23877 0.04587 0.19260 -0.13324 20 2PZ -0.00615 0.00617 -0.00696 0.01244 -0.00899 21 3S -1.67600 -0.39059 0.01635 -0.37607 1.59645 22 3PX 0.30847 0.13198 -0.17540 -0.09478 -0.15084 23 3PY 1.43347 0.15790 0.06028 -0.11672 -1.03671 24 3PZ 0.02438 -0.00541 -0.01594 -0.04571 -0.03821 25 4XX -0.17532 -0.23799 -0.04289 0.11338 -0.27779 26 4YY 0.43548 0.33000 0.00497 -0.01764 -0.02448 27 4ZZ -0.27433 -0.16893 0.04357 -0.17296 0.42915 28 4XY 0.20744 -0.24678 0.05427 0.33623 -0.04450 29 4XZ 0.03424 -0.01610 0.06460 -0.02288 0.06286 30 4YZ -0.00212 0.01090 0.03258 0.07461 0.04756 31 3 C 1S 0.01715 -0.00010 -0.01721 0.00779 -0.02662 32 2S 0.28575 0.51109 -0.28256 0.02178 -0.36479 33 2PX 0.10573 -0.15074 0.13619 -0.01501 0.10445 34 2PY 0.08651 0.22506 -0.13655 -0.04384 -0.09693 35 2PZ 0.02231 -0.00625 0.03582 0.00032 0.02529 36 3S -2.99174 -0.96173 0.30488 -0.88308 2.24688 37 3PX 1.11872 1.25523 -1.36793 1.27871 -1.96512 38 3PY -0.70771 -0.77376 1.14238 1.05741 2.65104 39 3PZ 0.12363 -0.05483 0.13213 -0.01747 0.07484 40 4XX -0.11761 0.07615 0.21894 0.28275 -0.02226 41 4YY 0.04569 -0.09678 0.03162 -0.35676 0.12731 42 4ZZ 0.01280 0.09962 -0.24361 0.03925 -0.01684 43 4XY 0.14966 0.10968 0.24553 -0.03322 0.14261 44 4XZ -0.01773 -0.01008 -0.13193 -0.09963 -0.12608 45 4YZ 0.01301 -0.03186 0.08453 -0.11963 0.09769 46 4 H 1S -0.52909 -0.19358 -0.02895 -0.06927 0.13470 47 2S -0.25645 -0.01062 -0.01464 0.08760 0.20698 48 5 C 1S -0.02563 -0.01057 0.02239 -0.01684 0.02036 49 2S -0.37363 0.34613 0.28437 -0.31071 0.47103 50 2PX 0.01049 0.22813 0.02430 -0.22282 0.16619 51 2PY 0.20169 -0.21085 -0.16275 -0.01428 0.02382 52 2PZ 0.00534 -0.00300 0.00581 -0.00211 0.00685 53 3S 3.24371 0.45991 -0.47631 1.60091 -2.21456 54 3PX 1.15249 0.01558 -0.04574 0.83886 -0.83391 55 3PY -1.69421 -0.16144 0.16586 -0.46663 1.06265 56 3PZ -0.00944 0.00187 0.04616 0.03663 0.05576 57 4XX 0.16875 0.04142 -0.02204 0.38731 -0.14549 58 4YY 0.09214 -0.07309 -0.23366 -0.22168 0.07814 59 4ZZ -0.23446 0.13962 0.34511 -0.21686 0.07482 60 4XY -0.31178 0.13408 -0.02836 -0.09148 -0.19313 61 4XZ 0.03262 -0.01940 0.08471 -0.01561 0.09033 62 4YZ -0.01694 -0.00977 -0.07452 -0.06882 -0.05511 63 6 C 1S -0.01804 -0.00594 0.00755 -0.00714 -0.00265 64 2S -0.13955 -0.38614 -0.06852 -0.25961 0.11630 65 2PX -0.01284 0.07659 -0.23798 -0.05933 -0.03318 66 2PY 0.13075 -0.24436 -0.01964 -0.14472 -0.05421 67 2PZ 0.00425 -0.00402 -0.00708 -0.01776 -0.01017 68 3S 2.27463 1.32675 0.00600 1.56009 -1.94590 69 3PX 1.24924 0.19756 -0.35102 1.55125 -0.24861 70 3PY 1.99019 1.06766 -0.11729 0.49847 -1.56246 71 3PZ -0.07289 0.02749 -0.09448 -0.00613 -0.06428 72 4XX 0.13719 -0.15629 0.04083 -0.03432 -0.01422 73 4YY -0.29464 0.20088 -0.15506 0.00553 0.14107 74 4ZZ 0.16420 -0.11692 0.10760 -0.01868 -0.20922 75 4XY -0.11192 -0.19448 0.08357 0.34794 -0.02942 76 4XZ -0.07747 -0.00468 -0.13499 -0.09943 -0.08305 77 4YZ -0.09030 0.01673 -0.13124 -0.05614 -0.09849 78 7 H 1S -0.24568 0.14588 0.10123 -0.09204 -0.16597 79 2S 0.61777 -0.01695 -0.04774 0.22714 -0.25981 80 8 C 1S 0.00826 0.00252 0.03998 -0.01003 -0.03531 81 2S 0.17279 -0.06192 0.46966 0.56075 -0.23024 82 2PX 0.15836 -0.05053 0.28440 0.10540 -0.22092 83 2PY 0.20289 0.04807 0.08084 0.01498 -0.08085 84 2PZ -0.00107 -0.00302 -0.00653 -0.01153 -0.00125 85 3S -2.10125 -0.72272 -1.45614 -0.12893 3.62683 86 3PX -2.83658 -0.44790 -0.26579 -1.43267 0.23475 87 3PY -1.83311 -0.55663 0.38773 -1.45896 0.23956 88 3PZ 0.03314 -0.02068 0.01769 -0.05310 0.01110 89 4XX -0.00828 0.28079 -0.16526 0.00341 0.22005 90 4YY 0.07667 -0.24737 -0.21198 0.03790 -0.01271 91 4ZZ -0.10781 -0.08161 0.47990 0.01741 -0.20149 92 4XY 0.10979 -0.38109 -0.05798 -0.07660 0.11445 93 4XZ 0.00134 0.00860 -0.00126 0.06206 -0.00466 94 4YZ -0.03611 0.00580 -0.08062 -0.03055 -0.06619 95 9 H 1S -0.13928 -0.07441 0.00050 0.21880 -0.05910 96 2S 0.30418 0.17420 -0.02865 -0.02282 -0.45269 97 10 N 1S -0.00448 0.00535 -0.03774 0.00169 -0.04224 98 2S 0.06134 0.21206 -0.40409 -0.02755 -0.42423 99 2PX -0.04186 -0.04666 0.02094 0.01391 0.00239 100 2PY 0.07699 0.05601 -0.01128 0.00340 0.00085 101 2PZ 0.01757 0.00166 0.03183 -0.00398 0.02621 102 3S -0.17077 -0.91233 1.90641 0.05287 2.39707 103 3PX 0.01660 0.08278 -0.38400 -0.55078 -0.47320 104 3PY -0.15175 -0.36697 0.21072 -0.55133 0.27619 105 3PZ -0.03538 -0.03771 0.15692 0.00009 0.21748 106 4XX 0.06369 0.02554 0.11292 0.04494 0.13272 107 4YY -0.03735 -0.03440 0.14071 -0.02527 0.13941 108 4ZZ 0.00465 0.03904 -0.32880 -0.01353 -0.35417 109 4XY 0.04507 0.04443 0.28893 -0.03310 0.30691 110 4XZ 0.08453 -0.11923 0.06603 -0.29906 0.05501 111 4YZ -0.09638 -0.07488 -0.14306 -0.29633 -0.04741 112 11 H 1S -0.05325 0.11558 -0.30122 0.31158 -0.36317 113 2S -0.01223 0.06846 0.03026 0.14233 0.02479 114 12 H 1S -0.06107 -0.04694 -0.41436 -0.28741 -0.37641 115 2S -0.02359 -0.03344 -0.01598 -0.18713 -0.01818 116 13 H 1S 0.51123 -0.03640 0.04604 -0.05779 -0.23887 117 2S 0.50522 0.32574 -0.07838 0.14753 -0.35326 118 14 N 1S 0.02866 0.00384 0.02004 -0.01337 -0.01381 119 2S 0.47551 0.03556 0.06887 0.15299 0.08535 120 2PX 0.01998 -0.01631 0.00051 0.09291 0.02893 121 2PY 0.00209 -0.01209 -0.01096 0.00291 -0.02863 122 2PZ -0.00098 0.00144 -0.00242 0.00731 -0.00254 123 3S -2.80777 -0.26637 -0.64879 -0.78367 0.16657 124 3PX -0.54833 -0.06163 1.11626 -1.40349 -1.83427 125 3PY 0.47235 -0.16957 0.38089 0.42583 0.01128 126 3PZ -0.02506 0.02174 -0.02974 0.07679 -0.01906 127 4XX 0.12825 -0.06486 0.06140 -0.08683 -0.09988 128 4YY -0.08114 0.10167 -0.23874 0.15415 0.26095 129 4ZZ -0.03435 -0.03826 0.33887 -0.19210 -0.33789 130 4XY -0.04841 0.14630 0.13213 -0.18680 -0.22335 131 4XZ -0.01372 0.00918 -0.00685 0.02638 -0.00505 132 4YZ -0.00708 0.00275 -0.00973 0.00246 -0.01194 133 15 O 1S -0.01305 0.00504 -0.01031 -0.00351 0.00253 134 2S -0.18221 0.04737 -0.08010 -0.11771 0.03356 135 2PX 0.01822 -0.02994 0.03684 -0.11879 -0.09475 136 2PY 0.05460 -0.05576 0.12099 -0.04020 -0.10866 137 2PZ -0.00504 0.00390 -0.00515 0.01242 -0.00250 138 3S 1.07524 -0.24022 0.75550 0.33797 -0.37368 139 3PX 0.10196 0.00930 -0.13412 0.39771 0.38807 140 3PY 0.42769 -0.07218 0.28068 0.07127 -0.16525 141 3PZ 0.00880 -0.00895 0.01025 -0.03712 0.00883 142 4XX -0.24158 -0.00971 0.11975 0.01394 -0.08070 143 4YY -0.02496 -0.06580 -0.05464 -0.05598 -0.08327 144 4ZZ 0.18825 0.07984 -0.06449 -0.03554 0.10774 145 4XY -0.03319 0.22566 -0.09167 0.20947 0.38810 146 4XZ 0.02499 -0.01100 0.01570 -0.02602 0.00741 147 4YZ 0.00451 -0.00883 0.00194 -0.04879 0.00468 148 16 O 1S -0.00211 -0.00360 -0.00485 0.00864 0.01846 149 2S 0.03916 -0.02002 -0.07037 0.01512 0.13420 150 2PX 0.04237 0.06213 0.12784 -0.13472 -0.14484 151 2PY 0.07315 -0.00303 -0.05648 0.07155 0.11331 152 2PZ -0.00463 0.00286 -0.00418 0.01029 -0.00345 153 3S 0.01809 0.18516 0.65357 -0.77112 -1.24942 154 3PX -0.05360 0.01722 -0.03729 -0.03522 -0.12187 155 3PY -0.21149 -0.08689 -0.34299 0.26869 0.42865 156 3PZ 0.01141 -0.00827 0.01437 -0.03151 0.01132 157 4XX -0.21537 -0.19950 -0.17176 0.06072 0.07922 158 4YY -0.12133 0.16927 0.28794 0.00596 -0.11724 159 4ZZ 0.32182 0.03328 -0.07396 -0.10220 0.06292 160 4XY -0.22972 -0.02340 0.11265 -0.01292 -0.13810 161 4XZ 0.02231 -0.01185 0.02238 -0.03797 0.01908 162 4YZ -0.00300 0.00329 -0.01743 0.01580 -0.01497 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.13810 2.13989 2.17944 2.18987 2.22452 1 1 C 1S 0.00501 0.00366 -0.02570 0.02612 0.01253 2 2S 0.02910 0.00077 -0.31267 0.33796 0.15488 3 2PX -0.02640 0.00097 -0.01337 -0.17914 -0.02577 4 2PY 0.00982 0.02368 0.20203 0.16387 -0.01182 5 2PZ -0.00135 0.02958 0.01492 0.02929 -0.01212 6 3S 0.53550 0.21451 0.87866 -1.20236 -0.68633 7 3PX -0.14260 -0.02013 -0.64490 0.09146 0.30440 8 3PY -0.00254 -0.10575 -0.15433 0.74549 0.29176 9 3PZ -0.03342 0.30503 -0.02170 -0.03742 -0.19610 10 4XX -0.01144 0.01964 0.00254 0.04415 -0.00174 11 4YY -0.06355 -0.04319 0.28010 -0.19556 -0.11014 12 4ZZ 0.10632 0.03387 -0.31365 0.23379 0.12899 13 4XY 0.10793 0.11575 -0.07160 0.13157 0.01133 14 4XZ 0.05465 -0.49490 -0.02772 0.07557 0.22865 15 4YZ -0.02523 -0.03491 -0.07680 -0.20364 -0.00525 16 2 C 1S 0.01215 0.00651 0.00967 0.03306 0.00345 17 2S 0.25054 0.14482 0.09735 0.27720 0.01030 18 2PX 0.09717 0.01939 -0.27434 0.04809 0.08278 19 2PY -0.10581 -0.07816 0.04565 -0.10124 -0.02008 20 2PZ 0.00600 -0.02785 0.00899 0.04100 0.01804 21 3S -0.78318 -0.13042 -0.52181 -0.50834 0.08786 22 3PX -0.02503 0.03713 -0.00422 -0.05284 -0.03684 23 3PY 0.85492 0.20540 0.18620 0.21310 -0.05695 24 3PZ 0.06044 -0.33313 0.07420 0.10827 0.29235 25 4XX -0.01600 -0.04869 -0.13864 -0.31240 -0.02905 26 4YY -0.05924 -0.02387 -0.00190 -0.02201 0.00997 27 4ZZ 0.07708 0.10567 0.16406 0.44271 0.02853 28 4XY -0.02711 -0.02301 0.04113 0.15016 0.02352 29 4XZ -0.02772 0.02484 -0.09936 -0.12535 -0.16705 30 4YZ -0.08361 0.53005 -0.08593 -0.15042 -0.40773 31 3 C 1S -0.00041 0.00118 -0.02894 -0.00193 0.00703 32 2S -0.07140 0.02361 -0.34771 0.04736 0.08210 33 2PX -0.01630 -0.01140 0.06700 0.04196 0.02993 34 2PY 0.05189 0.02713 -0.11337 0.06933 0.01366 35 2PZ -0.00304 0.00104 -0.01724 -0.00336 0.02374 36 3S 0.38645 0.04614 0.13278 -0.17833 -0.07753 37 3PX -0.18544 0.20283 0.46876 1.84148 -0.14073 38 3PY -0.14729 -0.28995 -0.35607 0.88605 0.67827 39 3PZ 0.00916 -0.08669 0.06231 0.02204 0.15217 40 4XX -0.00636 -0.04589 0.17928 0.07325 -0.01606 41 4YY -0.00957 0.04995 0.16429 0.01661 -0.03384 42 4ZZ 0.00925 -0.01137 -0.49840 -0.13269 0.10317 43 4XY -0.06894 -0.01777 0.12035 0.03957 0.01114 44 4XZ 0.05441 -0.20535 0.16427 -0.12239 0.16136 45 4YZ -0.00922 -0.21974 -0.15436 -0.19253 -0.00189 46 4 H 1S -0.02476 0.00464 0.00887 0.00750 -0.00374 47 2S -0.21194 -0.06596 -0.02571 -0.07271 0.00711 48 5 C 1S -0.01576 0.00149 0.02604 0.01418 -0.00370 49 2S -0.22259 -0.01300 0.36902 0.08785 -0.05107 50 2PX -0.05638 0.05346 0.06989 0.22656 0.01921 51 2PY 0.00147 0.05580 -0.06550 0.22401 0.03618 52 2PZ -0.00090 -0.00464 -0.01556 0.00048 -0.04356 53 3S 3.25580 -0.08863 -0.70802 -1.77625 -0.07103 54 3PX -0.20931 -0.11906 -0.00592 0.05283 0.03132 55 3PY -1.61967 -0.02363 0.45607 0.82768 0.00823 56 3PZ -0.05424 0.18853 -0.09867 -0.03409 -0.30642 57 4XX -0.02943 -0.07026 -0.12284 -0.02936 0.03773 58 4YY 0.10796 0.06049 -0.12519 -0.03272 -0.00067 59 4ZZ -0.05816 0.01621 0.29950 0.07531 -0.04505 60 4XY 0.08942 0.04151 -0.30788 0.03019 0.07941 61 4XZ -0.06466 0.26275 -0.14697 -0.23043 -0.36659 62 4YZ 0.00893 0.03632 0.12699 -0.19853 0.42174 63 6 C 1S 0.00939 -0.00297 -0.02245 -0.03277 0.00112 64 2S 0.06011 -0.04913 -0.27688 -0.54426 -0.00568 65 2PX 0.17712 0.05065 -0.27431 0.03699 0.05669 66 2PY -0.02197 -0.00034 0.02717 -0.15465 -0.04021 67 2PZ 0.00915 -0.04970 0.01167 -0.02019 0.00888 68 3S -3.22807 0.08171 1.47278 3.59532 0.04179 69 3PX 0.72063 -0.22416 0.11122 0.13934 0.11443 70 3PY -1.03424 0.13000 0.77875 1.12495 -0.19897 71 3PZ 0.00809 -0.08079 -0.00890 0.01522 -0.09804 72 4XX 0.08270 0.07513 0.16776 0.30065 -0.01618 73 4YY -0.09216 -0.05171 0.02387 -0.15727 -0.01484 74 4ZZ -0.01359 -0.01594 -0.21038 -0.17450 0.02218 75 4XY -0.03549 -0.11320 0.02009 -0.11689 0.02767 76 4XZ 0.01025 -0.03521 0.06921 -0.18367 0.10279 77 4YZ 0.06316 -0.35049 0.02569 0.07244 -0.14778 78 7 H 1S -0.01491 0.02536 -0.10442 0.06205 0.03834 79 2S 0.19894 -0.01753 -0.03948 -0.09776 -0.00061 80 8 C 1S -0.00042 0.00021 0.00703 -0.01282 -0.00400 81 2S -0.20630 -0.19034 0.24319 -0.26969 -0.03313 82 2PX -0.04516 -0.03095 -0.01719 0.01324 0.02782 83 2PY 0.10312 0.01562 0.13316 0.00987 -0.04401 84 2PZ -0.00433 0.02654 0.01306 -0.04352 0.05875 85 3S -0.52956 -0.36262 -0.00780 -0.53336 0.12208 86 3PX 2.15698 0.58528 -1.22481 0.21198 0.18125 87 3PY -4.13890 0.29066 0.44184 2.68226 0.13241 88 3PZ -0.00012 -0.09339 0.02900 -0.01707 0.11186 89 4XX -0.10563 -0.03850 0.03011 -0.08499 -0.01202 90 4YY 0.15561 0.08010 -0.15507 0.28591 0.06350 91 4ZZ -0.08134 -0.07617 0.14872 -0.26603 -0.05418 92 4XY 0.01974 -0.01780 0.12822 -0.17837 -0.05839 93 4XZ -0.05624 0.46733 0.11941 -0.13706 0.40974 94 4YZ 0.01964 -0.03038 0.11256 -0.09160 0.31019 95 9 H 1S -0.03233 -0.06569 0.04418 -0.03577 -0.00377 96 2S 0.01477 0.02166 0.15173 -0.02169 -0.08883 97 10 N 1S 0.00729 0.00607 0.02928 0.00952 -0.01737 98 2S 0.05292 0.05544 0.32859 0.09002 -0.17222 99 2PX -0.00663 0.00083 -0.01014 0.03336 0.00970 100 2PY -0.02634 -0.00355 0.01451 0.01935 0.00152 101 2PZ -0.00537 -0.00409 -0.01879 -0.00212 0.01798 102 3S -0.24372 -0.33599 -1.24038 -0.59399 0.78365 103 3PX 0.09323 0.00190 0.08056 -0.55610 -0.17427 104 3PY 0.07854 -0.12095 -0.08418 -0.78861 0.00814 105 3PZ -0.04416 -0.00997 -0.25424 -0.07907 0.01402 106 4XX -0.06926 -0.11073 -0.17168 -0.05329 0.13345 107 4YY 0.03151 0.07824 -0.22327 0.00722 0.05155 108 4ZZ 0.04456 0.04336 0.43598 0.06437 -0.20641 109 4XY -0.11593 -0.04287 -0.31630 -0.03682 0.16785 110 4XZ -0.00330 -0.05851 0.02059 -0.25292 0.17437 111 4YZ 0.00033 0.01041 -0.03997 -0.28259 -0.20010 112 11 H 1S 0.08482 0.13841 0.35765 0.42165 -0.21005 113 2S -0.02352 -0.01679 0.06006 0.15927 0.03771 114 12 H 1S 0.07060 -0.03438 0.36269 -0.28198 -0.21522 115 2S 0.02376 0.01282 0.05554 -0.12118 -0.02801 116 13 H 1S 0.12078 0.08263 0.01152 0.11682 -0.02403 117 2S -0.18378 0.00008 0.13326 0.12990 -0.04706 118 14 N 1S 0.00216 0.00208 -0.00318 -0.00168 0.00018 119 2S -0.11199 -0.09552 0.10682 -0.18841 -0.01865 120 2PX 0.07350 -0.01750 0.01379 -0.04182 0.00018 121 2PY -0.28294 -0.01153 -0.02572 0.10531 0.02206 122 2PZ -0.00612 0.06410 0.02325 -0.02107 0.09357 123 3S 0.47398 0.40621 -0.48711 0.65526 0.05824 124 3PX -0.94226 0.52890 -0.74140 1.64954 0.24387 125 3PY 5.59947 0.25427 -0.16964 -1.72823 -0.18610 126 3PZ -0.05345 0.38958 0.12035 -0.10305 0.41361 127 4XX 0.27354 0.05831 -0.02976 0.01585 -0.00640 128 4YY -0.33297 -0.08860 0.10216 -0.05678 -0.01430 129 4ZZ 0.12742 0.08387 -0.14571 0.12247 0.03499 130 4XY -0.29430 0.03749 -0.07233 0.18128 0.02632 131 4XZ -0.00384 0.05475 -0.01220 0.00986 -0.12995 132 4YZ 0.00771 -0.00869 0.00672 -0.00249 -0.00784 133 15 O 1S -0.04996 -0.00358 0.00085 0.00741 0.00065 134 2S -0.39403 -0.00347 -0.05491 0.07106 0.01358 135 2PX -0.01601 0.02900 -0.06581 0.02553 0.00962 136 2PY 0.31762 0.04628 -0.05429 -0.02047 0.00361 137 2PZ -0.00654 0.05635 0.01641 -0.01353 0.05385 138 3S 3.92132 0.20004 -0.04088 -0.94875 -0.10021 139 3PX 0.59622 -0.08308 0.21791 -0.32546 -0.06140 140 3PY 1.19226 0.05872 -0.02537 -0.31312 -0.03066 141 3PZ 0.01228 -0.20155 -0.06090 0.05628 -0.22644 142 4XX -0.12645 0.01100 0.04356 0.12177 0.00234 143 4YY -0.27430 -0.00337 -0.08733 0.07575 0.02362 144 4ZZ 0.22720 -0.00068 0.00373 -0.15771 -0.01819 145 4XY 0.35337 -0.06293 0.16507 -0.24979 -0.05067 146 4XZ 0.00897 -0.09642 -0.01939 0.01712 -0.03252 147 4YZ 0.03535 -0.31040 -0.08927 0.08145 -0.35762 148 16 O 1S 0.04160 -0.00106 0.00889 -0.01966 -0.00388 149 2S 0.38681 0.01425 0.04399 -0.14554 -0.02922 150 2PX -0.04134 0.04602 -0.04729 0.12282 0.01709 151 2PY 0.22325 -0.00585 0.03935 -0.08945 -0.01669 152 2PZ -0.00638 0.05822 0.01631 -0.01675 0.05316 153 3S -3.48545 0.05931 -0.37264 1.61586 0.25246 154 3PX -1.30532 -0.08833 -0.02676 0.31648 0.05399 155 3PY 0.37314 -0.08540 0.10571 -0.39005 -0.05638 156 3PZ 0.02112 -0.19360 -0.06606 0.06300 -0.24096 157 4XX -0.24528 -0.05591 0.00020 -0.10447 -0.01231 158 4YY 0.71283 0.08058 -0.02034 -0.00925 0.00228 159 4ZZ -0.27525 -0.00770 0.04891 0.06500 -0.00399 160 4XY 0.12104 0.02107 -0.08281 -0.00948 0.01314 161 4XZ 0.02077 -0.22736 -0.08055 0.07827 -0.27502 162 4YZ -0.01805 0.15220 0.08032 -0.06124 0.31816 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.25814 2.28185 2.39024 2.41900 2.43026 1 1 C 1S 0.02062 0.00093 -0.02738 -0.00950 0.00671 2 2S 0.25623 0.01379 -0.09261 -0.05630 0.09012 3 2PX -0.14088 -0.01672 -0.01067 -0.05913 -0.04358 4 2PY 0.11572 0.01432 -0.08701 0.06953 0.03985 5 2PZ -0.05717 -0.06301 -0.02830 0.03922 0.00142 6 3S -0.89439 -0.00677 0.52161 1.17208 -0.42565 7 3PX -0.23583 -0.08223 0.39586 -0.85827 0.06441 8 3PY 0.88890 0.08285 -0.55183 -0.02212 0.46842 9 3PZ -0.00619 -0.08978 -0.00877 0.10883 -0.04984 10 4XX 0.00974 0.00775 0.23311 0.22399 0.07433 11 4YY -0.15834 -0.00428 0.10248 -0.11678 -0.07217 12 4ZZ 0.21676 0.00529 -0.32658 -0.05307 0.02884 13 4XY -0.11932 -0.01557 0.23473 0.02342 -0.17021 14 4XZ -0.03938 0.33395 0.02849 -0.19291 0.10027 15 4YZ 0.34779 -0.44214 -0.00125 -0.10286 0.16319 16 2 C 1S 0.02252 0.00244 -0.00115 0.00389 0.00653 17 2S 0.06189 0.00565 -0.01616 -0.04889 -0.09255 18 2PX 0.03036 -0.00325 -0.07550 0.00908 -0.06119 19 2PY 0.04028 0.00783 -0.04737 0.07696 0.07008 20 2PZ -0.07765 0.04561 -0.01684 0.00463 0.01487 21 3S -0.76762 -0.12292 1.67922 -0.64350 0.70528 22 3PX -0.12936 -0.02086 -0.43036 -0.18414 -0.41700 23 3PY 0.27489 0.05099 -0.55616 0.26374 -0.30832 24 3PZ -0.13028 0.06012 -0.02464 -0.04916 0.05334 25 4XX -0.22405 -0.02237 0.16934 -0.08000 -0.06702 26 4YY 0.03501 0.00487 -0.18979 0.07092 0.01258 27 4ZZ 0.20934 0.01771 0.05815 -0.02586 0.04509 28 4XY 0.14540 0.01622 0.06285 0.24657 0.11267 29 4XZ 0.28982 0.56787 0.16597 -0.11611 -0.18191 30 4YZ 0.16676 -0.24739 -0.00657 0.09864 -0.04611 31 3 C 1S -0.00320 -0.00102 0.01179 0.01325 0.00153 32 2S 0.01562 0.00612 -0.00043 0.46459 -0.08739 33 2PX 0.07308 0.01459 -0.06785 0.24734 0.02553 34 2PY 0.11836 0.00716 -0.11882 -0.07407 0.17312 35 2PZ -0.00054 -0.08929 -0.00463 0.00392 -0.01059 36 3S -0.27543 -0.03077 1.30710 -0.56613 0.95538 37 3PX 1.48446 0.25206 -1.01537 1.55563 -0.12054 38 3PY 0.88646 0.00656 -0.80201 -1.28003 0.09808 39 3PZ -0.02640 -0.05162 -0.02643 -0.09759 0.02045 40 4XX 0.06919 0.00917 0.11892 -0.06160 -0.07063 41 4YY -0.02001 0.00020 -0.21928 0.05798 -0.00148 42 4ZZ -0.09056 -0.01952 0.14324 0.04792 0.06003 43 4XY 0.01290 -0.00831 0.00928 0.01500 0.00374 44 4XZ 0.34702 0.06954 0.14019 0.23915 -0.44430 45 4YZ 0.40750 0.01631 0.06399 -0.32509 0.28741 46 4 H 1S -0.04193 -0.00519 0.09598 -0.10345 -0.02092 47 2S -0.04556 -0.00804 0.05206 -0.01675 0.05077 48 5 C 1S 0.00153 0.00054 0.04484 0.02740 0.03515 49 2S -0.01566 -0.00083 0.32926 0.09093 0.21218 50 2PX 0.11234 0.01032 -0.00631 0.03238 0.06605 51 2PY 0.13247 0.01340 0.03542 0.13564 0.13832 52 2PZ 0.00143 0.10389 0.00358 0.00175 -0.00603 53 3S -0.17995 0.01230 -3.17478 -1.06804 -2.11855 54 3PX 0.23235 0.02412 -1.60324 0.19130 -0.93790 55 3PY 0.13974 0.00107 1.37923 0.56913 0.99055 56 3PZ 0.07268 0.08461 0.02268 0.02115 -0.00700 57 4XX 0.10641 0.01060 -0.09986 0.04057 0.08313 58 4YY -0.10592 -0.01578 -0.28220 -0.35648 -0.36925 59 4ZZ 0.00782 0.00574 0.33493 0.27834 0.26583 60 4XY -0.01259 -0.00462 0.24556 0.25218 0.11291 61 4XZ 0.43891 0.15663 0.15459 -0.07241 -0.15903 62 4YZ 0.32973 -0.15240 0.13687 -0.10616 -0.16775 63 6 C 1S -0.02506 -0.00380 0.05113 -0.03319 0.01026 64 2S -0.38515 -0.05056 0.42731 -0.20861 0.11227 65 2PX 0.03166 0.00260 0.07097 0.01917 0.09828 66 2PY -0.12091 -0.00952 -0.02169 0.02600 -0.02552 67 2PZ 0.06811 -0.05546 0.03055 -0.00185 -0.04234 68 3S 2.19701 0.28050 -3.43193 1.81384 -1.46400 69 3PX 0.87757 0.11700 -1.13315 0.02956 -0.03662 70 3PY 0.54461 0.09061 -1.72627 0.63773 -1.16031 71 3PZ 0.09726 -0.05626 0.02850 0.05054 -0.06880 72 4XX 0.18664 0.02710 0.01668 0.02471 0.15571 73 4YY -0.05147 0.00395 -0.43384 0.26303 -0.21969 74 4ZZ -0.17069 -0.03328 0.38722 -0.27763 0.03305 75 4XY 0.10498 0.01304 0.01386 0.18943 0.15039 76 4XZ 0.26216 0.53015 0.05522 0.11742 -0.14746 77 4YZ 0.11624 -0.28177 0.06465 0.07763 -0.15463 78 7 H 1S 0.01238 0.00152 0.12009 0.26456 0.06821 79 2S 0.02850 0.00369 -0.58340 -0.12502 -0.36654 80 8 C 1S -0.01193 -0.00110 -0.00355 -0.00570 -0.00879 81 2S 0.00788 0.00311 -0.43205 -0.01464 -0.20987 82 2PX 0.05298 0.00422 0.22610 0.04610 0.18095 83 2PY 0.02534 0.01128 0.06191 0.16834 0.15238 84 2PZ 0.05579 0.05190 0.01332 -0.02514 0.00597 85 3S -0.20518 -0.05879 1.75311 -0.24594 1.34278 86 3PX -0.11256 -0.00253 3.77571 0.36414 2.50412 87 3PY 0.54478 0.01971 1.42618 1.07147 0.81842 88 3PZ 0.00896 0.03604 0.00510 -0.00530 -0.02125 89 4XX -0.07598 -0.01228 0.03686 -0.16288 -0.10958 90 4YY 0.20179 0.02837 0.11439 0.24268 0.27608 91 4ZZ -0.13785 -0.01713 0.00801 -0.04072 -0.02413 92 4XY -0.14490 -0.01265 -0.02679 0.13529 -0.06923 93 4XZ -0.05021 0.25876 -0.02389 0.04389 -0.03961 94 4YZ 0.26772 -0.54668 0.12734 -0.08413 -0.15099 95 9 H 1S 0.11421 0.01207 -0.29939 -0.06745 0.03401 96 2S -0.00075 0.01355 0.03038 0.25031 -0.05447 97 10 N 1S 0.00755 0.00577 0.00243 0.01941 0.00563 98 2S 0.06193 0.03625 0.08827 0.37660 0.04561 99 2PX 0.02141 0.00388 -0.02707 -0.03764 -0.00737 100 2PY 0.01282 0.00051 0.01385 0.03908 0.00236 101 2PZ -0.00380 -0.00157 -0.00425 -0.01874 0.01148 102 3S -0.39028 -0.20914 -0.24906 -1.61896 -0.21759 103 3PX -0.13950 0.02323 0.00631 0.95190 0.30517 104 3PY -0.23195 -0.04849 -0.29977 -0.45729 0.38704 105 3PZ -0.03159 0.00388 -0.00205 -0.05400 0.06680 106 4XX 0.29106 0.02193 -0.29877 0.14646 0.30658 107 4YY -0.35393 -0.05763 0.31032 -0.27871 -0.38372 108 4ZZ 0.07374 0.05238 -0.00783 0.15405 0.07883 109 4XY -0.04712 -0.00910 0.04496 0.46973 -0.13741 110 4XZ -0.09049 -0.04803 -0.17868 0.45000 -0.08769 111 4YZ -0.01349 0.04347 -0.24720 -0.07323 0.54494 112 11 H 1S -0.02656 0.02247 0.32908 -0.38200 -0.25022 113 2S 0.10673 0.01123 -0.04949 -0.07786 -0.02325 114 12 H 1S 0.18911 0.06034 -0.35098 0.19077 0.54888 115 2S -0.09451 -0.01265 -0.01425 -0.06729 -0.00983 116 13 H 1S -0.01624 -0.00502 0.17186 -0.24750 -0.01018 117 2S 0.10991 0.02084 -0.50508 0.20833 -0.28495 118 14 N 1S -0.00083 -0.00027 -0.06363 -0.01809 -0.04447 119 2S -0.01514 -0.00483 -0.91980 -0.22407 -0.57263 120 2PX 0.01763 0.00345 -0.06505 0.00897 0.01173 121 2PY 0.03652 -0.00013 -0.02476 -0.02756 -0.02101 122 2PZ -0.00794 0.00799 -0.00495 -0.02839 0.04555 123 3S -0.09668 -0.00016 3.93268 0.83903 2.31310 124 3PX 0.53097 0.04704 1.12916 0.37462 0.90350 125 3PY -0.39427 0.02024 0.35250 0.21698 0.44091 126 3PZ -0.02956 0.03266 -0.02802 -0.11093 0.16563 127 4XX -0.01999 0.00261 0.35377 0.24679 0.23226 128 4YY -0.02536 -0.00756 0.15407 -0.13328 0.04920 129 4ZZ 0.07092 0.00814 -0.60455 -0.13718 -0.35380 130 4XY 0.04278 -0.00240 0.09250 -0.27326 -0.02016 131 4XZ 0.00277 0.01989 0.00859 0.16429 -0.23923 132 4YZ 0.05719 -0.12982 0.04646 0.01380 -0.13645 133 15 O 1S -0.00104 -0.00058 0.00688 -0.00238 0.00053 134 2S -0.04667 -0.00932 -0.06423 0.05599 -0.09073 135 2PX -0.01188 -0.00128 -0.01892 0.02014 -0.01351 136 2PY 0.00707 0.00465 -0.12850 0.08841 -0.04266 137 2PZ -0.00521 0.00899 -0.00160 -0.00865 0.01288 138 3S -0.01974 0.04013 -0.39498 0.02993 0.06317 139 3PX -0.04490 0.00106 -0.09113 -0.07806 -0.06242 140 3PY -0.01300 0.01082 -0.18704 -0.00536 -0.00978 141 3PZ 0.03429 -0.06633 0.02863 0.06169 -0.13106 142 4XX 0.05954 0.00468 -0.10035 -0.07741 -0.07732 143 4YY 0.01174 -0.00191 0.04941 0.06565 0.05454 144 4ZZ -0.08082 -0.00464 0.02493 0.06246 0.00714 145 4XY -0.09564 -0.01124 0.05915 -0.15678 -0.05414 146 4XZ 0.01263 -0.05145 0.00880 -0.03425 0.02531 147 4YZ 0.08053 -0.15644 0.06094 0.10727 -0.25877 148 16 O 1S -0.00743 -0.00036 0.00823 0.00385 0.00329 149 2S -0.06261 -0.00390 -0.07299 -0.17479 -0.11681 150 2PX 0.04159 0.00211 -0.09030 -0.12395 -0.07639 151 2PY -0.02909 -0.00009 0.08287 0.09147 0.06708 152 2PZ 0.00026 -0.00017 -0.00144 -0.00897 0.01279 153 3S 0.55425 0.02056 -0.38911 0.04217 -0.09937 154 3PX 0.09420 -0.00331 -0.17437 0.03755 -0.08949 155 3PY -0.16115 -0.01216 0.11551 0.01646 -0.00649 156 3PZ -0.00491 0.02211 0.00044 0.08557 -0.09802 157 4XX -0.07510 -0.00791 -0.00318 0.11001 -0.02851 158 4YY 0.05962 0.01088 -0.03107 -0.08885 0.03333 159 4ZZ -0.00721 -0.00476 0.02289 -0.09531 -0.03764 160 4XY 0.00321 0.00075 -0.09569 0.00883 -0.06831 161 4XZ -0.03671 0.08127 -0.02111 0.08665 -0.05169 162 4YZ 0.00060 -0.04400 -0.00249 -0.14112 0.17324 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.44438 2.52473 2.55412 2.60011 2.61459 1 1 C 1S -0.03055 0.00102 -0.05049 0.00982 -0.00568 2 2S -0.22367 0.01706 -0.32388 0.05820 -0.18649 3 2PX -0.03846 -0.00828 -0.02204 0.05747 -0.05327 4 2PY 0.01721 0.01465 -0.14577 -0.12881 0.26717 5 2PZ -0.03857 -0.01224 -0.00031 -0.00171 0.00327 6 3S 2.21809 -0.12760 3.50812 -0.46514 1.29396 7 3PX -1.24220 0.07202 -2.09514 0.13478 -0.91172 8 3PY -0.75064 0.03112 -0.69892 -0.19175 0.59382 9 3PZ -0.06255 -0.09912 0.01527 0.00106 0.00501 10 4XX 0.18292 0.00054 0.19227 -0.27129 0.56588 11 4YY 0.05344 -0.00542 0.19356 0.18460 -0.48657 12 4ZZ -0.21281 0.00285 -0.32881 0.07477 -0.03329 13 4XY 0.17723 -0.05735 0.37891 0.15562 -0.22450 14 4XZ 0.16527 0.13395 -0.01927 0.13403 0.05527 15 4YZ 0.08160 0.06410 0.12478 -0.41186 -0.18935 16 2 C 1S -0.00320 -0.00189 0.02124 -0.02992 0.06649 17 2S 0.01289 -0.04317 0.28587 -0.08779 0.24540 18 2PX -0.01754 -0.02627 -0.00836 -0.05116 0.23297 19 2PY 0.03897 0.02197 -0.04369 -0.07686 0.13364 20 2PZ -0.00784 0.01681 0.00110 0.01041 0.00681 21 3S -1.43808 0.18172 -2.38735 1.39816 -3.54774 22 3PX 0.24969 -0.02102 -0.03524 -0.20198 0.42219 23 3PY 0.55608 -0.14550 1.50285 -0.56569 1.60905 24 3PZ 0.03282 0.10900 0.01979 -0.00670 0.00985 25 4XX 0.03163 -0.00420 0.05878 0.01414 -0.10767 26 4YY 0.00993 0.01741 -0.18896 0.26478 -0.48505 27 4ZZ -0.06417 -0.01701 0.13816 -0.22716 0.46846 28 4XY 0.15986 0.03432 -0.02349 -0.01578 -0.12293 29 4XZ 0.12670 -0.05311 -0.14391 0.39513 0.16410 30 4YZ -0.07781 -0.12811 0.01084 -0.10004 -0.05208 31 3 C 1S 0.00496 -0.00132 0.03111 0.02668 -0.05527 32 2S 0.49773 -0.02712 0.46300 0.04710 0.05986 33 2PX 0.09150 -0.04454 0.32870 0.09578 0.12172 34 2PY -0.22791 0.04556 -0.31872 -0.05025 0.10948 35 2PZ -0.02821 0.00214 -0.01501 -0.00902 -0.00937 36 3S -1.39735 0.18044 -2.66346 -0.88507 1.41946 37 3PX 2.23927 -0.06937 2.71609 0.72245 -0.14633 38 3PY -2.21208 -0.02502 -2.20215 -0.14700 -0.14851 39 3PZ -0.07033 0.08206 -0.10491 -0.01483 -0.00118 40 4XX 0.02322 -0.02579 0.05142 -0.17465 0.15600 41 4YY -0.01835 0.01029 -0.26251 -0.03967 0.26853 42 4ZZ -0.02501 0.01377 0.09620 0.16615 -0.40533 43 4XY -0.01737 0.02047 -0.21332 -0.04619 -0.02723 44 4XZ -0.28209 -0.28034 -0.06789 -0.29450 -0.15597 45 4YZ 0.33870 0.20025 0.14673 -0.31128 -0.14039 46 4 H 1S -0.05192 -0.00901 0.05498 -0.13989 0.26737 47 2S -0.05823 0.03381 -0.30306 0.18454 -0.47187 48 5 C 1S -0.00054 0.01024 -0.04050 0.02453 -0.07846 49 2S -0.10374 0.04028 -0.23108 0.15016 -0.37804 50 2PX -0.05562 0.00143 -0.01137 0.00073 0.04804 51 2PY 0.00969 0.03559 -0.11509 -0.00987 -0.02768 52 2PZ -0.00184 -0.02845 -0.00887 0.01136 0.00556 53 3S 0.66692 -0.59728 3.14111 -1.11897 3.94316 54 3PX 1.15276 -0.01686 0.27332 -0.76639 1.42251 55 3PY -0.20564 0.30154 -1.55803 0.18910 -1.12570 56 3PZ 0.00158 -0.16854 -0.03214 0.03025 0.00112 57 4XX -0.07003 0.00765 -0.09414 -0.23580 0.58812 58 4YY -0.00750 -0.08630 0.34586 0.08522 -0.10921 59 4ZZ 0.05728 0.07499 -0.24320 0.17472 -0.52740 60 4XY 0.06925 -0.00103 0.00391 0.00717 0.07500 61 4XZ 0.09945 -0.14351 -0.10750 0.24306 0.09505 62 4YZ 0.08830 0.22403 -0.05805 0.21543 0.08872 63 6 C 1S -0.04712 -0.00416 -0.00310 -0.01759 0.02775 64 2S -0.34949 -0.00646 -0.17498 -0.13860 0.25665 65 2PX -0.10955 -0.01283 0.17195 0.13866 -0.15416 66 2PY 0.08440 0.02096 -0.10935 -0.05688 0.09889 67 2PZ 0.00295 -0.03394 -0.01363 -0.01447 -0.00801 68 3S 3.83481 0.19332 1.02550 0.77984 -1.67225 69 3PX -0.32131 -0.29687 2.10051 0.64562 0.14622 70 3PY 2.29358 0.04615 0.99355 0.19248 -0.50831 71 3PZ 0.01195 -0.17575 0.00069 -0.01553 -0.02526 72 4XX -0.11105 0.00644 0.10034 0.10226 -0.02356 73 4YY 0.50084 0.03778 -0.13670 0.01671 -0.15520 74 4ZZ -0.33138 -0.03862 0.02692 -0.12468 0.18681 75 4XY -0.11212 -0.07097 0.57070 0.32025 -0.17336 76 4XZ -0.13444 -0.06649 0.06108 -0.33433 -0.15640 77 4YZ -0.02601 -0.29614 -0.07243 0.05406 0.00903 78 7 H 1S 0.17301 0.02571 -0.07624 0.02372 -0.10676 79 2S 0.22354 -0.04772 0.25527 -0.14672 0.36107 80 8 C 1S 0.00244 -0.00036 -0.01601 -0.00101 0.01708 81 2S 0.14027 -0.02241 0.07486 0.00000 0.04472 82 2PX -0.20803 -0.01716 0.07086 0.09579 -0.05150 83 2PY 0.09391 0.07260 -0.34278 -0.09557 0.04732 84 2PZ 0.02292 -0.02979 -0.00757 -0.00208 -0.00313 85 3S -1.78391 0.10029 -0.87508 0.08358 -0.81247 86 3PX -2.32476 0.02169 -0.28625 0.48306 -0.07786 87 3PY 0.76704 0.50801 -2.36844 0.13724 -1.75395 88 3PZ -0.00625 0.22805 0.01420 -0.00811 -0.00156 89 4XX -0.05146 -0.03827 0.21990 -0.05763 0.11274 90 4YY -0.04213 0.04619 -0.11856 0.09397 -0.20860 91 4ZZ -0.03101 -0.00233 -0.14415 0.00194 0.12779 92 4XY 0.27313 0.04908 -0.23813 -0.15181 0.13599 93 4XZ -0.09554 0.51280 0.08372 -0.07756 -0.02167 94 4YZ 0.09230 0.18036 -0.07053 0.23107 0.08471 95 9 H 1S -0.11432 0.01409 -0.13037 0.10784 -0.17181 96 2S 0.42203 -0.02277 0.61829 -0.03090 0.20827 97 10 N 1S 0.04014 0.00068 0.04266 0.00160 0.02194 98 2S 0.51607 -0.00443 0.50911 0.06992 0.11407 99 2PX -0.01863 0.00148 -0.02613 -0.02291 0.03819 100 2PY 0.02847 -0.00001 0.00616 0.02453 -0.06243 101 2PZ -0.00579 0.01150 -0.02354 -0.00429 -0.00341 102 3S -2.50307 -0.01653 -2.47770 -0.26672 -0.67958 103 3PX 0.60741 -0.06112 1.15033 0.22029 0.48867 104 3PY -1.11332 0.05182 -0.82417 -0.02849 0.01834 105 3PZ 0.01287 0.02907 0.02964 0.02056 -0.03214 106 4XX -0.43436 -0.01804 -0.02188 0.11199 0.01140 107 4YY 0.12054 -0.00415 -0.28277 -0.12420 -0.16352 108 4ZZ 0.35496 0.02043 0.33806 0.01179 0.18087 109 4XY 0.35035 -0.07944 0.45331 0.01485 0.21742 110 4XZ -0.41256 -0.18217 0.02984 0.12184 0.13648 111 4YZ 0.01160 0.16378 0.09854 0.13813 0.11461 112 11 H 1S 0.44798 0.07475 -0.09403 -0.15077 -0.16697 113 2S -0.10377 -0.00163 -0.18034 -0.05518 -0.00025 114 12 H 1S -0.19044 0.05483 0.20500 0.16500 0.20323 115 2S -0.10376 0.01249 -0.21471 -0.06271 0.05071 116 13 H 1S -0.17445 -0.01711 0.08436 -0.08875 0.14457 117 2S 0.57817 -0.01179 0.39672 0.10100 -0.09302 118 14 N 1S 0.03044 -0.00142 0.01228 -0.01129 0.00110 119 2S 0.35928 -0.02529 0.13715 -0.12218 0.00692 120 2PX -0.01677 0.00242 -0.03094 0.03741 -0.04383 121 2PY -0.01428 -0.00221 -0.01674 0.00312 -0.01451 122 2PZ 0.03423 -0.08261 -0.00610 0.00080 -0.00013 123 3S -1.44663 0.11554 -0.58174 0.33720 -0.01282 124 3PX -0.52882 0.09149 -0.46472 0.39576 -0.48065 125 3PY -0.40459 -0.11353 0.56992 0.06675 0.63331 126 3PZ 0.12672 -0.36779 -0.03667 0.00200 -0.00182 127 4XX 0.04471 0.06232 -0.30897 -0.05978 0.03640 128 4YY -0.21347 -0.04609 0.26847 0.10024 -0.02392 129 4ZZ 0.24266 -0.01508 0.09066 -0.06386 -0.02071 130 4XY -0.29837 -0.07256 0.37638 0.11869 -0.01070 131 4XZ -0.21692 0.71207 0.10274 -0.16642 -0.07758 132 4YZ -0.00863 0.24107 -0.07375 0.51407 0.26952 133 15 O 1S -0.00173 -0.00033 0.00433 0.00089 0.00026 134 2S 0.20249 0.04887 -0.28417 -0.13647 0.00889 135 2PX 0.04140 0.01108 -0.07683 -0.02940 0.01208 136 2PY 0.14938 0.02831 -0.14130 -0.06198 0.01835 137 2PZ 0.00891 -0.01827 -0.00197 0.01489 0.00739 138 3S -0.20945 -0.11068 0.60341 0.19798 0.22197 139 3PX -0.04158 -0.04429 0.28839 0.02991 0.05751 140 3PY -0.06406 -0.03687 0.16960 0.07746 0.06816 141 3PZ -0.07090 0.26177 -0.00477 0.13847 0.07381 142 4XX 0.00908 -0.02384 0.19533 0.02579 -0.01039 143 4YY -0.00240 0.02462 -0.16914 -0.00168 0.00243 144 4ZZ 0.07831 0.01622 -0.09524 -0.04949 0.02326 145 4XY -0.11704 -0.04317 0.20796 0.01362 0.06313 146 4XZ 0.04826 -0.11330 -0.04139 0.13539 0.06837 147 4YZ -0.12168 0.49341 -0.02210 0.35667 0.18768 148 16 O 1S 0.00156 0.00048 -0.00107 -0.00285 0.00463 149 2S -0.07220 -0.05035 0.25816 0.02423 0.01516 150 2PX -0.05545 -0.02518 0.12699 0.03971 -0.04423 151 2PY 0.03425 0.02081 -0.10898 -0.01210 -0.00441 152 2PZ 0.00834 -0.01878 0.00034 -0.01410 -0.00763 153 3S 0.19561 0.10266 -0.54404 0.08806 -0.46979 154 3PX 0.15525 0.04475 -0.24556 -0.06805 -0.04427 155 3PY 0.02590 -0.01221 0.07612 -0.13172 0.22577 156 3PZ -0.10284 0.25366 0.05283 -0.14238 -0.07140 157 4XX 0.17365 0.03935 -0.20783 -0.13329 0.10828 158 4YY -0.15781 -0.03982 0.21035 0.12941 -0.07755 159 4ZZ -0.05819 -0.01553 0.08492 0.01699 -0.02729 160 4XY 0.08309 -0.00174 0.02546 -0.07852 0.09876 161 4XZ -0.10708 0.17091 0.07903 -0.31844 -0.16203 162 4YZ 0.17695 -0.45741 -0.08725 0.21808 0.10747 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.63016 2.71243 2.71440 2.76318 2.78417 1 1 C 1S -0.09512 0.00785 0.03861 0.02278 -0.02908 2 2S -0.30168 0.05711 0.06380 -0.11872 -0.33960 3 2PX -0.11348 -0.00395 0.13379 0.24391 0.11190 4 2PY -0.11816 0.00695 -0.00748 -0.29330 0.06861 5 2PZ 0.00096 0.00227 0.00328 -0.00256 -0.00504 6 3S 3.95363 -0.65608 -2.66222 -0.51842 1.75303 7 3PX -1.69618 0.41034 1.11444 -0.60267 -0.63643 8 3PY -0.62278 0.05979 0.37755 -0.07874 -1.45824 9 3PZ 0.01304 -0.00210 -0.01593 0.00290 -0.00170 10 4XX 0.23300 -0.01161 0.08109 -0.00920 -0.23100 11 4YY 0.37653 -0.01892 -0.26882 -0.18723 0.27542 12 4ZZ -0.63513 0.03875 0.19279 0.15285 -0.14682 13 4XY -0.32932 0.06862 0.36087 0.25284 0.17309 14 4XZ -0.00257 -0.08239 0.01549 -0.01296 -0.00246 15 4YZ -0.05321 0.25270 -0.04746 0.04919 0.03155 16 2 C 1S 0.03910 -0.00918 -0.03301 -0.02688 0.05870 17 2S 0.16529 -0.04679 -0.19030 -0.01768 0.18370 18 2PX -0.38898 0.01865 0.25027 0.14719 0.38348 19 2PY 0.19614 -0.03144 -0.09415 -0.03210 0.03062 20 2PZ 0.00418 0.00607 -0.00084 -0.00263 0.00007 21 3S -2.44258 0.67681 1.77254 -0.48376 -2.72995 22 3PX -0.06423 -0.10608 0.03256 0.76294 1.93584 23 3PY 1.14680 -0.34386 -1.35900 -0.42789 1.20862 24 3PZ -0.00433 -0.01165 -0.00250 -0.00395 0.00162 25 4XX 0.05969 0.02912 0.08235 0.25358 -0.71975 26 4YY -0.38658 0.04276 0.12832 -0.14133 0.35806 27 4ZZ 0.26097 -0.04883 -0.18476 -0.18223 0.33205 28 4XY 0.20340 0.05279 -0.11565 -0.64502 -0.53238 29 4XZ 0.03909 -0.26866 0.04458 -0.04354 -0.02174 30 4YZ -0.00594 0.07102 -0.00919 0.01070 0.00694 31 3 C 1S 0.07002 -0.00491 0.01815 0.06215 0.01253 32 2S 0.12422 -0.08577 -0.28760 0.33997 -0.09103 33 2PX -0.11142 -0.05526 0.04477 0.36127 -0.05878 34 2PY -0.05009 0.01606 0.25067 0.09743 -0.11994 35 2PZ 0.00880 -0.00730 0.00996 -0.00145 0.00058 36 3S -3.16889 0.39659 -0.42676 -3.46555 -1.19774 37 3PX -0.25707 -0.38189 -0.33914 3.36894 -0.86906 38 3PY -1.16374 0.40059 2.00575 -0.10483 -0.91577 39 3PZ 0.00119 0.02590 0.05912 -0.04745 0.00161 40 4XX -0.03357 0.06753 -0.20888 -0.53874 -0.25011 41 4YY -0.37333 -0.04888 0.02911 0.16161 0.12503 42 4ZZ 0.48516 -0.01202 0.17023 0.31719 0.05683 43 4XY -0.14670 0.10555 0.40280 -0.40220 0.21592 44 4XZ 0.00400 0.19111 -0.00915 0.03923 0.03322 45 4YZ -0.08661 0.20395 -0.06016 0.05936 0.03327 46 4 H 1S 0.15038 -0.02247 0.02929 0.23777 -0.10043 47 2S -0.28884 0.09410 0.33657 0.01482 -0.35444 48 5 C 1S 0.04300 0.00489 0.02229 0.01432 -0.05082 49 2S -0.04993 0.06228 0.31156 0.03936 -0.07464 50 2PX 0.04945 -0.02881 -0.01209 0.01125 0.42340 51 2PY 0.23999 -0.03960 -0.11721 -0.00908 0.17459 52 2PZ 0.00426 0.01587 -0.00183 -0.00053 0.00126 53 3S -0.68334 -0.50746 -1.87124 -0.51588 3.32789 54 3PX 0.76137 -0.21378 -0.13417 1.11310 1.75692 55 3PY 0.60597 0.13581 1.12363 0.84377 -0.02725 56 3PZ 0.01291 0.02979 0.00168 0.01155 -0.00219 57 4XX 0.08625 -0.08568 0.03691 0.35191 0.73285 58 4YY -0.37694 0.05066 -0.19570 -0.36632 -0.38637 59 4ZZ 0.32552 0.02238 0.12959 0.07859 -0.25836 60 4XY -0.41867 0.08692 0.35572 -0.39135 0.21632 61 4XZ 0.02130 -0.21015 0.03432 -0.02830 -0.01134 62 4YZ 0.00351 -0.28907 0.03912 -0.03528 -0.01454 63 6 C 1S 0.00225 0.00486 -0.02131 -0.11745 0.04880 64 2S -0.01141 0.01734 -0.00251 -0.42420 0.15019 65 2PX 0.21584 -0.05651 -0.05672 0.16216 0.17192 66 2PY -0.03982 -0.00709 0.05158 0.16559 -0.08165 67 2PZ -0.00059 -0.01677 0.00172 -0.00198 0.00411 68 3S 0.64467 -0.37510 0.58872 7.38741 -2.08094 69 3PX -0.02353 -0.10734 0.96195 0.92177 0.24249 70 3PY 0.48114 -0.22906 -0.44434 2.85687 -0.53268 71 3PZ -0.00097 -0.03713 -0.00654 0.03976 -0.01010 72 4XX 0.03247 -0.03040 0.36440 0.81141 -0.24608 73 4YY -0.08831 -0.00853 -0.29419 -0.17780 0.04424 74 4ZZ 0.05871 0.02263 -0.13344 -0.62039 0.28000 75 4XY -0.04405 -0.04072 0.19871 -0.02840 0.54032 76 4XZ -0.02528 0.33869 -0.05214 0.05726 0.03293 77 4YZ 0.01327 -0.12761 0.01626 -0.00462 -0.00716 78 7 H 1S -0.03386 0.05259 0.23403 -0.14418 0.01444 79 2S 0.07869 -0.08273 -0.33114 0.22346 0.22350 80 8 C 1S -0.08869 -0.00522 -0.04907 0.04636 -0.03800 81 2S 0.05482 -0.04063 -0.01633 0.29715 0.19085 82 2PX -0.09481 -0.01311 -0.01159 -0.05101 0.12406 83 2PY 0.18453 -0.03135 -0.04259 0.30215 -0.07113 84 2PZ 0.00071 0.00092 0.00191 0.00420 -0.00024 85 3S 2.26277 0.58467 3.59821 -2.71762 0.74969 86 3PX -1.32579 -0.08095 -1.34694 -2.15176 0.14874 87 3PY 0.65879 0.02813 0.21621 2.34805 -1.11419 88 3PZ 0.00192 0.00393 0.00234 -0.00277 0.00092 89 4XX 0.11326 0.07997 0.50749 -0.16073 0.14686 90 4YY 0.36223 -0.07921 -0.32970 -0.00390 0.16693 91 4ZZ -0.64061 -0.03057 -0.27947 0.26034 -0.23448 92 4XY 0.07059 0.04091 0.31835 0.18637 -0.22066 93 4XZ -0.01731 0.14063 -0.02400 0.01420 0.00666 94 4YZ 0.01001 -0.44289 0.06167 -0.04476 -0.02047 95 9 H 1S -0.04577 -0.02800 -0.12154 0.03523 0.06637 96 2S 0.37163 -0.08289 -0.18720 0.21652 0.17467 97 10 N 1S -0.02998 -0.00505 -0.03131 0.00381 -0.00686 98 2S -0.23782 -0.03874 -0.16488 0.06856 0.02026 99 2PX -0.01701 -0.01517 -0.10069 0.05579 -0.07489 100 2PY -0.00328 0.01663 0.10190 0.00153 0.05710 101 2PZ 0.00675 0.00441 0.01194 -0.00882 -0.00123 102 3S 0.94666 0.31805 1.46796 -0.79731 0.26247 103 3PX -0.13891 -0.21378 -0.73041 -0.15372 0.08191 104 3PY 0.56231 0.04021 0.38530 -0.79381 0.28213 105 3PZ 0.04551 -0.00666 0.01397 0.01729 0.01467 106 4XX 0.12386 0.00212 0.21078 -0.08598 -0.23215 107 4YY 0.04883 0.03304 -0.04074 0.04923 0.26881 108 4ZZ -0.24601 -0.02601 -0.16061 -0.02209 -0.01240 109 4XY -0.12861 -0.08366 -0.39823 0.15265 -0.18533 110 4XZ 0.09049 -0.07956 -0.03271 -0.09325 -0.04038 111 4YZ 0.03894 -0.06007 0.03274 -0.13453 0.00065 112 11 H 1S -0.18537 0.08106 0.00616 0.15648 0.11061 113 2S -0.02451 0.03023 0.07796 -0.01888 -0.10414 114 12 H 1S -0.00356 -0.06059 0.03804 -0.22976 -0.04238 115 2S 0.04610 0.01189 0.00660 -0.15180 0.03261 116 13 H 1S 0.11710 0.00562 0.07272 0.08052 -0.06719 117 2S 0.02923 -0.07814 -0.25128 0.49876 0.04816 118 14 N 1S 0.04582 0.00605 0.03382 -0.01244 0.00731 119 2S 0.59800 0.10166 0.69986 -0.16956 0.02407 120 2PX -0.04656 -0.04327 -0.26351 0.06551 0.07239 121 2PY -0.04653 -0.00556 -0.06022 0.02277 -0.02308 122 2PZ 0.00106 0.00067 0.00055 -0.00022 -0.00036 123 3S -1.89033 -0.04278 -0.84425 -0.48716 -1.00367 124 3PX -0.95628 -0.32845 -2.07244 0.86569 0.10995 125 3PY -0.67599 -0.14597 -1.05781 -1.14137 0.45992 126 3PZ 0.00752 0.00213 0.01205 0.00291 -0.00157 127 4XX -0.23334 0.02606 -0.02810 -0.05919 -0.16018 128 4YY 0.01455 -0.02045 -0.02346 0.00271 0.00863 129 4ZZ 0.33900 0.01541 0.11636 -0.05480 0.10588 130 4XY -0.16055 -0.00764 -0.05125 -0.00330 -0.29227 131 4XZ -0.03874 -0.25887 0.03233 -0.01677 -0.00320 132 4YZ 0.09306 0.81318 -0.11200 0.04725 0.01924 133 15 O 1S -0.00197 0.00188 0.01400 -0.00011 -0.00988 134 2S 0.14156 0.07712 0.31742 -0.11304 -0.06313 135 2PX -0.00807 0.00367 -0.03919 -0.04746 0.00424 136 2PY 0.06628 0.01707 0.05431 -0.03620 0.05122 137 2PZ 0.00283 0.03134 -0.00401 0.00316 0.00041 138 3S -0.28435 -0.23778 -1.26324 -0.20546 0.63507 139 3PX 0.09301 0.03739 0.35412 -0.04510 -0.10873 140 3PY -0.18688 -0.12246 -0.72056 -0.00772 0.30019 141 3PZ 0.02279 0.20759 -0.02865 0.01000 0.00353 142 4XX 0.11796 0.04153 0.34479 0.01548 -0.15084 143 4YY -0.17563 -0.05573 -0.43177 0.08186 0.15451 144 4ZZ 0.03858 0.02285 0.12194 -0.10344 -0.02691 145 4XY -0.07861 0.03944 0.19064 -0.07498 -0.23033 146 4XZ 0.02559 0.19128 -0.02796 0.00985 0.00545 147 4YZ 0.05974 0.52455 -0.07212 0.02819 0.01068 148 16 O 1S 0.00119 0.00168 0.01062 -0.00452 -0.00130 149 2S 0.02241 0.05777 0.28413 -0.22920 -0.31045 150 2PX 0.00783 0.00237 0.00560 0.00884 -0.10668 151 2PY -0.04390 -0.00224 -0.04538 0.00027 0.02211 152 2PZ -0.00313 -0.03186 0.00424 -0.00257 -0.00067 153 3S 0.15622 -0.18241 -0.87261 1.17692 0.55614 154 3PX 0.13962 -0.01839 -0.02752 0.31625 0.25222 155 3PY 0.10316 0.12056 0.68512 -0.43641 -0.15153 156 3PZ -0.02828 -0.20883 0.02554 -0.01105 -0.00402 157 4XX 0.02407 0.05112 0.24944 -0.04039 0.00234 158 4YY -0.03053 -0.08085 -0.38484 0.11983 0.11375 159 4ZZ 0.01418 0.02698 0.14021 -0.04822 -0.13932 160 4XY 0.13183 0.05279 0.33446 -0.17754 -0.00467 161 4XZ -0.05882 -0.45986 0.06094 -0.02513 -0.00927 162 4YZ 0.04496 0.32158 -0.04045 0.01955 0.00604 146 147 148 149 150 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.85909 2.89466 2.92018 2.98590 3.06937 1 1 C 1S 0.05829 0.00542 0.05730 -0.00358 0.03736 2 2S 0.40699 0.00055 0.28832 -0.09101 0.14274 3 2PX 0.10848 0.00865 0.08096 -0.07987 0.02955 4 2PY -0.01885 0.09873 0.06175 0.42631 -0.04833 5 2PZ -0.00289 -0.00087 0.00113 -0.00048 0.00112 6 3S -4.89092 -0.44756 -4.45627 0.48934 -2.13594 7 3PX 2.66184 0.19931 2.12140 -0.71351 1.33375 8 3PY 0.56529 0.21655 0.96799 1.29035 0.35629 9 3PZ 0.00456 0.00038 -0.00285 0.00077 -0.00586 10 4XX -0.36564 0.04108 -0.00981 0.33117 0.13321 11 4YY -0.02665 -0.09407 -0.27591 -0.36729 -0.26380 12 4ZZ 0.27497 0.02607 0.26009 -0.01090 0.16561 13 4XY -0.14442 -0.12885 -0.01741 -0.57271 0.24663 14 4XZ -0.00015 -0.00116 0.00089 -0.00544 0.00191 15 4YZ 0.01449 0.00823 0.00111 0.02272 -0.00685 16 2 C 1S -0.05807 -0.00594 -0.06419 0.01528 -0.04191 17 2S -0.46538 -0.08268 -0.36244 -0.08052 -0.04427 18 2PX -0.00074 -0.00422 -0.02688 -0.19315 -0.00341 19 2PY -0.03275 0.04308 -0.04968 0.15856 -0.11382 20 2PZ -0.00105 -0.00003 -0.00046 -0.00006 -0.00064 21 3S 5.09545 0.29263 3.98877 -0.77212 2.76385 22 3PX -0.31051 -0.09663 -0.60026 -1.11407 -0.57162 23 3PY -2.84252 -0.25373 -2.44440 0.54297 -1.20727 24 3PZ -0.01478 -0.00084 -0.01069 0.00465 -0.00380 25 4XX 0.00463 -0.02177 0.24819 0.01390 0.33607 26 4YY 0.28168 0.02789 0.05340 -0.12921 -0.17002 27 4ZZ -0.25429 -0.03988 -0.30187 0.07870 -0.18593 28 4XY -0.19412 0.05867 0.03475 0.47204 -0.06902 29 4XZ -0.00993 -0.00418 -0.00142 -0.00822 0.00186 30 4YZ 0.00307 0.00162 0.00099 0.00179 -0.00118 31 3 C 1S -0.09834 -0.00954 -0.07602 0.01575 -0.03481 32 2S -0.26522 -0.02172 -0.24396 0.10628 -0.14004 33 2PX 0.17730 0.01205 0.09866 0.10024 -0.08143 34 2PY -0.18593 0.05675 0.01516 0.30204 0.07068 35 2PZ -0.01499 -0.00053 -0.00658 0.00418 0.00055 36 3S 6.29109 0.70530 4.09555 -0.89845 2.60958 37 3PX -1.66862 -0.18086 -1.03560 1.25306 -1.20974 38 3PY 1.05375 0.22432 1.89175 0.93682 0.67443 39 3PZ -0.02504 0.00200 0.01135 0.01885 0.02065 40 4XX 0.13583 -0.16685 0.07633 -0.82961 0.22494 41 4YY 0.33246 0.21363 0.25514 0.78635 -0.07761 42 4ZZ -0.50977 -0.03217 -0.37785 0.08267 -0.14197 43 4XY -0.59658 0.00956 -0.12627 0.14499 0.25682 44 4XZ -0.02248 0.00868 -0.01136 0.04194 -0.00381 45 4YZ 0.04997 0.01472 0.01654 0.03161 -0.00800 46 4 H 1S -0.01450 -0.01210 0.05854 -0.02840 0.09226 47 2S 0.63171 0.07847 0.57135 -0.05411 0.21339 48 5 C 1S 0.05448 0.02470 0.06578 -0.00079 0.03392 49 2S 0.33989 0.02333 0.39148 -0.10420 0.12445 50 2PX 0.08813 -0.01476 -0.13179 -0.06625 -0.10775 51 2PY 0.19102 0.05959 0.02179 0.06393 -0.10016 52 2PZ 0.00008 0.00060 -0.00046 0.00107 -0.00014 53 3S -4.74096 0.12402 -4.44282 -0.07534 -2.33341 54 3PX -2.31037 -0.16552 -1.23991 -0.44699 -1.52236 55 3PY 2.25479 0.09841 1.75789 -0.63243 0.62589 56 3PZ 0.01251 -0.00281 0.00909 -0.00261 0.00320 57 4XX 0.07039 0.06025 -0.16675 -0.13488 -0.17742 58 4YY -0.35913 -0.18650 -0.20550 0.04682 0.07613 59 4ZZ 0.23018 0.15435 0.33066 0.00679 0.15007 60 4XY -0.10210 0.04238 0.01659 0.12295 -0.07869 61 4XZ -0.00516 -0.00174 -0.00085 -0.00540 0.00112 62 4YZ -0.00645 -0.00392 -0.00374 -0.00839 0.00121 63 6 C 1S 0.06814 -0.00215 0.06188 -0.01836 0.03110 64 2S 0.47938 0.13138 0.40904 0.00573 0.07956 65 2PX 0.15789 0.05477 -0.04598 0.18505 -0.12609 66 2PY -0.04619 0.03976 -0.03266 0.14685 -0.01178 67 2PZ 0.00116 0.00183 -0.00003 0.00409 -0.00040 68 3S -5.47458 -1.50907 -3.77998 1.65793 -2.10891 69 3PX -1.04760 0.19600 0.49215 0.99534 -1.01876 70 3PY -3.08950 -0.52142 -2.00363 0.37269 -1.29780 71 3PZ -0.01355 -0.00562 -0.01342 0.00105 -0.00996 72 4XX -0.11074 -0.01563 -0.05513 0.15280 -0.11872 73 4YY -0.22516 0.05028 -0.24031 0.12613 -0.00618 74 4ZZ 0.31133 -0.03673 0.31603 -0.09378 0.14029 75 4XY 0.03342 0.04191 0.06103 0.38197 -0.10774 76 4XZ 0.00766 0.00863 0.00001 0.02764 -0.00578 77 4YZ -0.00591 -0.00099 -0.00514 0.00052 -0.00085 78 7 H 1S -0.13223 0.05421 0.08242 0.05378 -0.08057 79 2S -0.82280 -0.11346 -0.41031 0.01369 -0.35163 80 8 C 1S -0.07136 -0.02418 -0.12942 0.01643 -0.00302 81 2S -0.38346 -0.01566 -0.21431 0.11015 -0.14225 82 2PX 0.12447 -0.02300 -0.08717 0.05616 -0.19610 83 2PY 0.11791 0.08127 -0.03133 -0.11764 -0.06671 84 2PZ -0.00066 0.00110 0.00068 0.00120 -0.00009 85 3S 5.57689 1.12402 6.73367 -1.04366 0.51325 86 3PX 3.16709 0.61500 0.32294 -0.06015 1.87172 87 3PY 0.93685 -1.42478 0.16495 -0.11155 0.71650 88 3PZ 0.00885 0.00168 0.00837 -0.00376 0.00164 89 4XX -0.01682 -0.08174 0.46541 -0.15672 0.33709 90 4YY 0.40877 0.19184 -0.05471 0.16072 -0.11017 91 4ZZ -0.33865 -0.12425 -0.63330 0.07233 0.00736 92 4XY -0.09798 0.27929 0.24408 0.20538 0.09158 93 4XZ 0.00504 0.00129 -0.00152 0.00363 -0.00075 94 4YZ -0.00085 -0.00440 0.00205 -0.01346 0.00154 95 9 H 1S 0.10187 0.00392 -0.03631 0.00700 -0.15274 96 2S -0.64103 -0.06122 -0.46352 0.05079 -0.25983 97 10 N 1S 0.05582 0.00072 0.02760 -0.01743 -0.00152 98 2S 0.12288 0.02102 0.02891 -0.00910 0.01643 99 2PX 0.16136 -0.00253 0.05003 -0.03054 -0.02710 100 2PY -0.14773 0.00250 -0.04685 0.05141 0.02253 101 2PZ -0.01714 -0.00046 -0.00683 0.00685 0.00509 102 3S -0.95406 -0.01904 -0.05402 0.23009 0.22673 103 3PX 0.60002 0.03629 0.09880 -0.29916 -0.08016 104 3PY -0.49107 -0.00422 -0.19974 -0.01500 0.09135 105 3PZ -0.00129 -0.00119 0.00371 -0.01566 -0.01433 106 4XX -0.27174 -0.12244 -0.06558 -0.33800 0.10956 107 4YY 0.04315 0.10946 -0.01497 0.37820 -0.09150 108 4ZZ 0.33123 0.00833 0.18521 -0.09640 0.00540 109 4XY 0.52319 -0.00400 0.18494 -0.16342 -0.05447 110 4XZ 0.01822 -0.01695 0.00218 -0.08227 -0.00069 111 4YZ -0.05134 -0.01230 -0.01661 -0.06231 0.02202 112 11 H 1S 0.04196 0.05058 0.01785 0.19174 -0.01144 113 2S -0.04960 -0.01718 0.01964 0.01380 0.04272 114 12 H 1S -0.06695 -0.03620 -0.00095 -0.17681 0.05924 115 2S 0.01261 0.01137 -0.01977 0.03692 0.03246 116 13 H 1S -0.00236 -0.03610 0.10831 -0.08671 -0.06609 117 2S -0.81059 -0.00589 -0.37259 0.11941 -0.35858 118 14 N 1S -0.03928 0.01498 0.11830 -0.02526 -0.04169 119 2S 0.31842 0.01598 -0.00415 0.03480 0.08168 120 2PX -0.26350 -0.23387 0.35753 0.01227 -0.27997 121 2PY -0.13612 0.85739 -0.06892 -0.28827 -0.05787 122 2PZ 0.00242 -0.00286 -0.00088 0.00112 0.00111 123 3S 3.26088 -0.67899 -5.24545 0.78112 1.92747 124 3PX -0.80359 -1.25982 -0.07394 0.39690 1.00686 125 3PY -0.21921 3.94946 -0.70488 -0.65021 0.27350 126 3PZ -0.00334 -0.01101 -0.00245 0.00251 -0.00461 127 4XX 0.08583 0.14797 -0.48337 -0.42122 -0.70720 128 4YY 0.32619 -0.24430 -0.21624 0.50096 0.91003 129 4ZZ -0.33069 0.10891 0.82396 -0.15387 -0.25905 130 4XY 0.00086 -0.42933 0.15032 0.40554 -0.77029 131 4XZ -0.00007 0.00066 0.00341 -0.00298 0.00443 132 4YZ -0.00093 0.00692 0.00380 0.00127 -0.00361 133 15 O 1S 0.01512 0.00709 -0.01783 -0.00186 -0.02642 134 2S 0.41775 -1.00550 -0.37815 0.07048 0.02347 135 2PX -0.01401 0.00141 -0.01414 -0.05464 -0.07553 136 2PY -0.07222 0.05571 0.07702 -0.20028 -0.20817 137 2PZ 0.00039 0.00017 0.00001 0.00131 0.00079 138 3S -1.69235 3.82520 1.51224 -0.78381 -0.11790 139 3PX 0.01478 0.64155 0.21065 -0.06751 -0.49304 140 3PY -1.04777 1.97363 0.89150 -0.54035 -0.20319 141 3PZ 0.00657 -0.01015 -0.00428 0.00350 0.00306 142 4XX 0.27508 -0.23724 -0.15916 0.17716 -0.22310 143 4YY -0.64093 1.01497 0.45844 -0.50729 -0.25258 144 4ZZ 0.25969 -0.30815 -0.25213 0.05841 0.00638 145 4XY -0.05358 0.38223 0.15357 -0.07278 -0.75132 146 4XZ -0.00045 -0.00147 -0.00184 0.00100 0.00440 147 4YZ 0.00777 -0.00575 -0.00368 0.00588 0.00362 148 16 O 1S 0.01733 -0.01320 -0.01700 -0.00043 -0.02759 149 2S 0.39836 0.85748 -0.60156 0.00642 -0.00978 150 2PX -0.03511 -0.03397 0.10088 0.07275 -0.21298 151 2PY 0.02132 0.02533 -0.12673 -0.07312 0.16216 152 2PZ -0.00033 -0.00037 -0.00039 -0.00005 0.00042 153 3S -1.66113 -3.24577 2.60607 0.34817 -0.06875 154 3PX -0.55262 -1.43428 1.13360 0.03130 -0.49978 155 3PY 0.82358 1.01621 -1.04027 -0.25600 -0.08730 156 3PZ 0.00074 0.00046 0.00226 -0.00137 0.00143 157 4XX -0.06916 -0.49654 0.25072 -0.20726 -0.81305 158 4YY -0.21263 -0.19153 0.31385 0.31314 0.28865 159 4ZZ 0.23756 0.22610 -0.33234 0.00271 0.00665 160 4XY 0.45097 0.69277 -0.70552 -0.16619 0.32143 161 4XZ -0.00069 -0.00136 0.00121 -0.00187 0.00166 162 4YZ -0.00127 0.00101 -0.00104 0.00145 -0.00270 151 152 153 154 155 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.18294 3.41513 3.72210 3.81916 3.91583 1 1 C 1S -0.00016 0.07251 0.00003 0.01969 -0.04597 2 2S 0.00522 -0.00988 0.04284 0.12913 0.29222 3 2PX 0.03684 0.09483 -0.00776 -0.01014 -0.03648 4 2PY -0.17768 0.01363 -0.00939 -0.00756 -0.02578 5 2PZ 0.00028 0.00083 -0.00194 -0.00657 0.00147 6 3S 0.04458 -3.38086 -0.16087 -1.24986 0.77954 7 3PX 0.18141 1.86110 -0.20241 1.10396 -0.27870 8 3PY -0.77646 0.52317 0.03992 0.25625 -0.13766 9 3PZ -0.00639 -0.00980 0.00892 0.01562 -0.00055 10 4XX -0.14347 0.36596 -0.02877 -0.05143 -0.15664 11 4YY 0.17015 -0.51195 0.01874 0.02446 -0.16733 12 4ZZ 0.00031 0.30627 0.01378 0.08462 -0.17900 13 4XY 0.30015 0.36749 -0.01430 -0.05807 0.03110 14 4XZ 0.00214 0.00219 0.00118 0.00484 -0.00255 15 4YZ -0.00360 -0.00431 -0.00091 -0.00183 -0.00029 16 2 C 1S 0.00228 -0.06662 0.00218 -0.00906 -0.00545 17 2S -0.06661 0.00269 0.18790 0.02109 0.14199 18 2PX 0.24845 -0.00582 0.00419 -0.00336 -0.02458 19 2PY -0.02378 -0.09051 -0.00775 -0.04772 -0.03756 20 2PZ -0.00005 -0.00038 0.00075 0.00308 -0.00190 21 3S -0.00188 3.49869 -0.71469 1.29259 0.31727 22 3PX 0.77089 -0.42151 0.39624 -0.27577 -0.18730 23 3PY -0.24061 -1.79433 0.23200 -0.35125 0.19736 24 3PZ -0.00115 -0.00680 -0.00417 -0.01488 0.00547 25 4XX -0.19980 0.55819 -0.11333 -0.00329 -0.05558 26 4YY 0.18498 -0.41488 -0.04726 -0.02211 -0.05540 27 4ZZ 0.01305 -0.28198 0.00864 -0.01883 -0.01541 28 4XY -0.24388 -0.32057 -0.02025 0.01943 -0.00775 29 4XZ 0.00066 -0.00179 0.00040 0.00128 -0.00073 30 4YZ 0.00089 -0.00141 0.00007 0.00133 -0.00078 31 3 C 1S 0.00500 -0.03990 -0.02475 -0.05485 -0.01657 32 2S 0.07668 -0.20163 0.33623 0.12540 0.23639 33 2PX -0.23546 -0.11536 0.05389 0.14222 -0.10229 34 2PY -0.12693 0.11795 -0.06431 -0.13345 0.08986 35 2PZ 0.00072 0.00225 -0.00590 -0.01378 0.00485 36 3S -0.32745 3.05511 -0.89432 0.43512 1.08790 37 3PX -0.41326 -1.57749 0.36378 -2.21147 0.64853 38 3PY -0.65134 1.40219 0.49005 1.58694 -1.30296 39 3PZ 0.00451 0.04042 -0.00670 0.02952 -0.03115 40 4XX 0.40884 0.04019 -0.16180 -0.02006 -0.11020 41 4YY -0.39266 0.19963 -0.11440 -0.06939 -0.13147 42 4ZZ 0.01942 -0.15041 -0.09813 -0.16060 -0.08158 43 4XY 0.18499 0.68565 -0.09403 -0.12779 0.02901 44 4XZ -0.00352 0.01078 -0.00901 -0.01505 0.00174 45 4YZ -0.01318 -0.00402 0.00680 0.01440 -0.00151 46 4 H 1S -0.02474 0.23872 0.01792 -0.01159 -0.01774 47 2S 0.02673 0.26683 -0.10970 0.02338 -0.11427 48 5 C 1S 0.00315 0.06198 0.01412 -0.01223 0.02684 49 2S -0.05318 0.03263 0.04878 0.18053 -0.02285 50 2PX 0.17172 -0.05705 -0.02638 0.00944 0.00296 51 2PY 0.33300 0.09921 -0.00369 -0.03535 -0.01333 52 2PZ 0.00205 0.00102 -0.00091 -0.00012 0.00023 53 3S -0.27058 -3.37783 0.03439 -0.54635 -1.06291 54 3PX 0.56392 -1.47821 0.42396 -0.73632 -0.83566 55 3PY 0.77356 1.30730 0.52688 -0.05109 0.32825 56 3PZ 0.00360 0.00621 0.00831 0.00962 0.00020 57 4XX 0.42436 -0.02778 0.07357 -0.11988 0.04325 58 4YY -0.54346 -0.16502 -0.08283 -0.00982 0.09825 59 4ZZ 0.02514 0.25824 0.08795 -0.05752 0.12016 60 4XY 0.16881 -0.64935 0.04681 0.01703 0.10579 61 4XZ 0.00135 -0.00383 0.00095 0.00126 0.00087 62 4YZ -0.00368 -0.00195 -0.00152 -0.00121 -0.00028 63 6 C 1S -0.00452 0.06629 0.02237 0.02448 0.00294 64 2S -0.01587 -0.01681 0.02395 0.13174 0.11039 65 2PX -0.37729 0.02480 -0.01071 0.01016 -0.01109 66 2PY 0.17449 -0.11731 -0.01939 0.01243 0.02040 67 2PZ 0.00027 0.00059 -0.00240 -0.00577 0.00206 68 3S 0.70579 -3.30683 -0.10728 -2.03465 -0.55908 69 3PX -0.94300 -0.50989 0.86878 -0.55528 -0.81693 70 3PY 0.57138 -1.87943 -0.34664 -1.18351 -0.26863 71 3PZ 0.00133 -0.01888 0.00770 0.01014 -0.00085 72 4XX -0.29113 -0.56360 0.10579 0.03935 0.03354 73 4YY 0.41871 0.40797 -0.06925 -0.03455 -0.05832 74 4ZZ -0.02424 0.27741 0.12583 0.09578 0.02053 75 4XY -0.52368 0.34728 0.06092 -0.09260 -0.05093 76 4XZ -0.00586 0.00236 0.00147 0.00092 -0.00003 77 4YZ 0.00236 -0.00020 -0.00171 -0.00529 0.00294 78 7 H 1S 0.03628 -0.26756 0.07410 -0.03995 -0.03363 79 2S -0.03016 -0.34259 -0.11859 -0.09498 -0.18679 80 8 C 1S 0.00319 -0.05475 0.02976 -0.05763 -0.06287 81 2S 0.01776 -0.03812 -0.25230 0.39580 0.42920 82 2PX -0.10775 0.17079 -0.03497 -0.00971 -0.15965 83 2PY 0.29758 0.03782 -0.00829 -0.01267 -0.05192 84 2PZ 0.00203 0.00000 0.00173 0.00396 -0.00214 85 3S -0.33061 3.32920 0.30873 0.41779 -1.82876 86 3PX -0.50961 1.83217 1.01657 0.86474 2.92600 87 3PY 1.24627 0.62936 0.18251 -0.24931 1.27409 88 3PZ 0.00641 0.00502 -0.01007 -0.01996 0.00306 89 4XX -0.50939 -0.47818 0.15665 -0.18107 -0.19192 90 4YY 0.48521 0.62322 0.15348 -0.27443 -0.31766 91 4ZZ 0.01125 -0.24097 0.17460 -0.22673 -0.21661 92 4XY 0.84091 -0.45848 -0.00515 0.02812 0.04183 93 4XZ 0.00279 -0.00072 0.00007 0.00043 0.00101 94 4YZ 0.00185 0.00436 0.00127 -0.00206 -0.00023 95 9 H 1S -0.00332 -0.24336 0.04716 -0.03520 0.01294 96 2S 0.02070 -0.32440 0.05898 -0.30024 0.02100 97 10 N 1S -0.01175 -0.01545 -0.14783 -0.46132 0.18455 98 2S 0.02108 0.05272 0.31429 0.70645 -0.17985 99 2PX -0.02412 -0.10022 0.00520 0.06810 -0.02946 100 2PY 0.02286 0.09584 -0.00883 -0.06250 0.02680 101 2PZ 0.00355 0.00899 -0.02272 -0.05569 0.02040 102 3S 0.08800 0.65590 1.21953 4.90775 -2.46022 103 3PX -0.06329 -0.22195 -0.10006 -0.60581 0.47749 104 3PY 0.06125 0.21120 -0.00421 0.63126 -0.34997 105 3PZ -0.00834 -0.00611 0.08788 0.25628 -0.11484 106 4XX 0.14788 0.01289 -0.46705 -1.41659 0.54078 107 4YY -0.16030 0.01710 -0.48852 -1.40968 0.54761 108 4ZZ -0.05031 -0.02914 -0.47009 -1.49255 0.58438 109 4XY -0.05286 -0.19525 0.00534 -0.02035 0.02759 110 4XZ 0.00360 -0.02763 -0.00277 0.00085 0.00240 111 4YZ 0.01542 0.02155 -0.00122 0.00881 0.00516 112 11 H 1S -0.02816 0.04903 0.03627 0.06375 -0.01098 113 2S 0.01580 0.02976 -0.18592 -0.47838 0.15775 114 12 H 1S 0.04820 0.03936 0.03970 0.07694 0.00383 115 2S 0.00794 0.03299 -0.22856 -0.46489 0.17310 116 13 H 1S -0.03329 -0.26812 0.07434 -0.04139 -0.02056 117 2S 0.07726 -0.33311 -0.12638 -0.25517 -0.06347 118 14 N 1S -0.00057 -0.02354 -0.13877 -0.12005 -0.49389 119 2S -0.00032 0.01067 0.32121 0.10552 0.38093 120 2PX 0.05240 0.11875 -0.01300 0.03928 0.07941 121 2PY -0.18442 0.03928 -0.00541 0.01834 0.02005 122 2PZ 0.00056 -0.00037 -0.00037 -0.00127 0.00016 123 3S 0.00397 0.80522 -2.37243 2.43915 5.50276 124 3PX 0.03180 0.01748 2.02452 -0.39837 2.07319 125 3PY 0.02935 -0.02679 0.61258 0.45104 0.28721 126 3PZ -0.00142 -0.00173 -0.00511 0.00896 -0.00947 127 4XX -0.41910 0.28954 -0.45922 -0.34913 -1.47142 128 4YY 0.42408 -0.31563 -0.75067 -0.41062 -1.84094 129 4ZZ -0.00500 -0.06707 -0.25411 -0.42550 -1.50626 130 4XY 0.64353 0.24205 0.12144 -0.02239 0.16924 131 4XZ 0.00078 -0.00228 0.00094 0.00041 -0.00048 132 4YZ -0.00268 -0.00070 0.00214 0.00052 0.00114 133 15 O 1S -0.01925 0.00668 -0.33329 0.10729 0.09524 134 2S -0.13482 0.08992 -0.17114 0.04906 0.05870 135 2PX -0.01307 0.04103 -0.03052 0.04224 0.07743 136 2PY -0.22027 0.06780 0.01871 0.08800 0.27205 137 2PZ 0.00096 -0.00071 0.00068 0.00006 -0.00177 138 3S 0.20483 -0.24671 4.24253 -1.16119 -1.11816 139 3PX 0.11186 0.05840 0.08939 -0.04576 -0.29425 140 3PY -0.02803 -0.10225 1.35736 -0.24712 0.00399 141 3PZ 0.00067 0.00084 -0.00803 -0.00172 0.00245 142 4XX 0.08198 0.05359 -1.19576 0.36425 0.29915 143 4YY -0.36167 0.01132 -0.63298 0.39720 0.72854 144 4ZZ -0.06277 0.03986 -1.22156 0.35320 0.21189 145 4XY 0.18891 0.16855 0.08837 -0.00186 -0.00210 146 4XZ -0.00131 -0.00072 -0.00089 -0.00001 0.00001 147 4YZ 0.00199 -0.00068 -0.00370 -0.00130 -0.00184 148 16 O 1S 0.01799 0.00738 -0.33908 0.17626 0.04231 149 2S 0.13540 0.08529 -0.17803 0.13532 -0.01290 150 2PX 0.12935 0.07362 -0.01445 0.08898 0.20645 151 2PY -0.16498 -0.03092 -0.03022 -0.05822 -0.17075 152 2PZ 0.00008 -0.00003 -0.00007 0.00052 0.00008 153 3S -0.19357 -0.21822 4.33505 -2.38793 -0.23537 154 3PX -0.10369 -0.00094 0.87868 -0.49821 -0.00194 155 3PY -0.11464 0.11070 -1.08279 0.43446 -0.33192 156 3PZ 0.00137 -0.00010 0.00131 -0.00328 0.00155 157 4XX -0.13510 0.18158 -0.95138 0.55816 0.30214 158 4YY 0.39290 -0.11310 -0.90871 0.58009 0.43172 159 4ZZ 0.06266 0.04444 -1.24270 0.60124 0.01540 160 4XY -0.17137 -0.03450 -0.34358 0.06320 -0.27719 161 4XZ 0.00148 -0.00019 0.00057 -0.00116 -0.00006 162 4YZ -0.00126 0.00026 0.00029 0.00088 -0.00142 156 157 158 159 160 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.97815 4.07199 4.10610 4.12821 4.32738 1 1 C 1S -0.00690 -0.24956 0.05437 0.26173 0.11635 2 2S 0.03308 1.64311 -0.32027 -1.59503 -0.63870 3 2PX -0.00844 -0.04313 0.03725 -0.08840 -0.11701 4 2PY 0.01989 0.01015 -0.15465 0.01665 0.15356 5 2PZ 0.00134 0.00111 -0.00095 -0.00056 0.00046 6 3S 0.10942 0.57326 -0.22343 -0.50990 -1.00700 7 3PX -0.30051 0.02629 0.13557 -0.13478 0.23350 8 3PY 0.54685 0.01494 0.14334 -0.08523 -0.06108 9 3PZ 0.00065 -0.00317 -0.00053 0.00402 0.00084 10 4XX 0.00043 -0.94221 0.14415 1.02389 0.52112 11 4YY -0.04202 -0.91211 0.25073 1.02878 0.48720 12 4ZZ -0.02797 -0.96691 0.21479 1.01709 0.42594 13 4XY -0.01949 -0.02360 0.10585 -0.04534 -0.15774 14 4XZ -0.00062 -0.00031 0.00035 -0.00094 -0.00047 15 4YZ -0.00045 0.00008 -0.00040 0.00014 0.00116 16 2 C 1S -0.00525 -0.23633 0.23770 0.00728 -0.30512 17 2S 0.01652 1.59104 -1.41424 0.02875 1.71161 18 2PX 0.00761 0.02941 0.04166 -0.22455 0.06595 19 2PY -0.00491 -0.04840 -0.05441 0.03870 0.16598 20 2PZ -0.00070 -0.00042 -0.00014 0.00005 0.00089 21 3S 0.04298 0.35081 -0.65536 -0.19820 2.16638 22 3PX -0.65930 0.01918 -0.02953 0.15832 -0.18403 23 3PY 0.39813 0.09158 0.14727 0.15576 -0.54994 24 3PZ 0.00618 0.00182 0.00080 0.00031 -0.00328 25 4XX 0.01226 -0.84793 0.88451 0.06507 -1.45135 26 4YY -0.02113 -0.91513 0.88463 -0.05845 -1.18203 27 4ZZ -0.03238 -0.91870 0.92392 0.02635 -1.13174 28 4XY 0.03063 -0.04681 -0.04068 0.14191 0.05245 29 4XZ -0.00002 -0.00022 -0.00008 0.00034 0.00041 30 4YZ -0.00024 -0.00012 0.00009 -0.00053 -0.00051 31 3 C 1S -0.00124 -0.18991 -0.19853 0.13243 0.17204 32 2S 0.04947 1.29665 1.22930 -0.71800 -1.03400 33 2PX -0.01388 -0.05240 -0.12420 -0.10861 -0.10764 34 2PY -0.00146 0.09890 -0.07160 -0.09480 -0.08236 35 2PZ 0.00061 0.00553 0.00443 -0.00297 -0.00549 36 3S -0.03386 0.07042 0.39975 -0.21466 -0.80408 37 3PX 0.65046 -0.04299 -0.40539 0.60788 0.53990 38 3PY 0.49234 0.09288 0.39248 -0.58610 -0.05089 39 3PZ -0.00226 0.00568 0.01238 -0.01785 -0.00591 40 4XX -0.06822 -0.77206 -0.67486 0.58632 0.87272 41 4YY 0.00451 -0.69606 -0.85446 0.38072 0.69550 42 4ZZ -0.00284 -0.73357 -0.76136 0.50103 0.63688 43 4XY -0.00704 0.13397 0.12108 -0.05311 -0.02025 44 4XZ -0.00043 0.00726 0.00738 -0.00554 -0.00689 45 4YZ -0.00156 -0.00579 -0.00721 0.00423 0.00661 46 4 H 1S -0.03301 0.11088 -0.09480 -0.00948 0.09990 47 2S -0.06270 -0.20567 0.11815 -0.05969 -0.12854 48 5 C 1S -0.00677 -0.17073 0.16979 -0.28084 0.20013 49 2S -0.01524 1.13148 -1.05309 1.72617 -1.12781 50 2PX -0.02702 0.07924 -0.06028 -0.08490 0.19004 51 2PY -0.03776 0.00531 -0.11221 -0.03748 0.04576 52 2PZ 0.00030 0.00003 -0.00031 -0.00029 0.00005 53 3S 2.17879 0.54923 -0.32929 0.93619 -1.61746 54 3PX -0.82543 0.10677 -0.05143 -0.02239 -0.36182 55 3PY -1.58610 -0.08992 -0.00996 -0.02623 0.17934 56 3PZ -0.01387 -0.00141 -0.00100 -0.00006 0.00181 57 4XX -0.06685 -0.59235 0.56240 -1.14160 0.96404 58 4YY 0.04256 -0.65818 0.72781 -1.00582 0.76148 59 4ZZ -0.01382 -0.65885 0.66380 -1.08052 0.73936 60 4XY 0.01771 0.01360 -0.02967 0.01101 0.10244 61 4XZ 0.00049 -0.00014 -0.00008 0.00026 0.00031 62 4YZ 0.00160 0.00010 0.00064 0.00063 -0.00006 63 6 C 1S 0.00591 -0.15579 -0.31457 -0.12113 -0.23706 64 2S -0.00020 1.01498 1.98107 0.73802 1.35844 65 2PX 0.04255 0.04426 0.03261 -0.12906 -0.05768 66 2PY -0.01691 0.03893 -0.05081 0.02648 -0.12790 67 2PZ 0.00069 0.00063 0.00081 0.00078 -0.00087 68 3S -2.09726 0.67634 0.57250 0.59144 1.78400 69 3PX 1.67873 -0.01387 -0.01608 -0.07135 0.17333 70 3PY -0.86365 0.12350 -0.13335 0.15297 0.36769 71 3PZ -0.00893 -0.00135 -0.00507 0.00180 0.00317 72 4XX 0.03754 -0.56029 -1.22552 -0.49164 -1.10838 73 4YY -0.00098 -0.57782 -1.21283 -0.41902 -0.95875 74 4ZZ 0.01211 -0.59936 -1.22208 -0.46252 -0.88223 75 4XY 0.07905 0.02093 0.03862 -0.09807 0.02470 76 4XZ -0.00015 0.00047 0.00038 -0.00044 0.00019 77 4YZ -0.00014 0.00035 -0.00004 0.00068 -0.00105 78 7 H 1S -0.08256 0.08150 -0.08396 0.10654 -0.06772 79 2S 0.19827 -0.10363 0.11133 -0.23481 0.11729 80 8 C 1S 0.00076 -0.08768 -0.08043 -0.22765 0.09442 81 2S -0.02727 0.73051 0.54360 1.49834 -0.60304 82 2PX -0.01395 0.10794 0.09037 0.01679 0.06196 83 2PY 0.02022 0.03584 -0.17013 0.07238 -0.16053 84 2PZ 0.00056 -0.00017 -0.00117 -0.00055 -0.00040 85 3S -0.01804 -0.10000 0.12636 -0.46082 -0.27298 86 3PX 1.46479 -0.57365 0.12833 0.77922 -0.24904 87 3PY -4.17855 -0.07233 -0.11927 0.27549 0.28253 88 3PZ -0.01108 0.00176 0.00130 0.00079 0.00031 89 4XX -0.03381 -0.42381 -0.28875 -0.99176 0.49671 90 4YY 0.06096 -0.27046 -0.33795 -0.79756 0.37562 91 4ZZ 0.00607 -0.35021 -0.31213 -0.87849 0.35177 92 4XY 0.07864 -0.05211 -0.14772 -0.02222 -0.08635 93 4XZ -0.00104 -0.00017 -0.00043 0.00093 -0.00055 94 4YZ -0.00103 0.00053 -0.00042 0.00107 -0.00001 95 9 H 1S 0.00821 0.10682 -0.03391 -0.08913 -0.02971 96 2S 0.03428 -0.21540 -0.02975 0.24022 0.08372 97 10 N 1S 0.05375 0.01358 -0.00600 0.03483 -0.01320 98 2S -0.04333 -0.03868 -0.05085 0.03359 0.09493 99 2PX -0.02607 -0.06310 -0.06487 0.02920 0.05196 100 2PY 0.00584 0.06205 0.05016 -0.03353 -0.04712 101 2PZ 0.00462 0.00742 0.00527 -0.00056 -0.00797 102 3S -0.56470 -0.04509 0.34749 -0.78259 -0.07278 103 3PX 0.10446 -0.10857 -0.14110 0.25500 0.08830 104 3PY -0.11220 0.06996 0.19823 -0.19011 -0.15254 105 3PZ -0.02157 -0.01019 0.00837 -0.02793 0.00279 106 4XX 0.15322 0.12236 0.06895 0.03042 -0.13998 107 4YY 0.14467 0.10615 0.06312 0.05093 -0.12815 108 4ZZ 0.18825 0.03458 -0.02760 0.11380 -0.01618 109 4XY 0.00735 -0.11540 -0.11736 0.08140 0.09955 110 4XZ 0.00480 -0.01066 -0.00383 0.00599 0.00231 111 4YZ 0.00393 0.00566 0.01125 -0.00211 -0.01122 112 11 H 1S -0.02048 0.00364 -0.01585 0.00694 0.02471 113 2S 0.04939 0.04398 0.01221 -0.01086 -0.04553 114 12 H 1S 0.01362 -0.00557 0.00150 0.01401 0.00711 115 2S 0.01796 0.03609 0.04083 0.01667 -0.04472 116 13 H 1S 0.07940 0.06269 0.11993 0.04768 0.08504 117 2S -0.20998 -0.11806 -0.28879 -0.06024 -0.13458 118 14 N 1S -0.02083 0.06885 0.01974 -0.02871 -0.01898 119 2S 0.02007 -0.05283 -0.04385 -0.10514 0.06596 120 2PX -0.01684 0.00547 0.01041 0.00507 0.00238 121 2PY 0.05785 0.00114 -0.02020 0.00975 -0.01299 122 2PZ -0.00025 0.00007 0.00005 0.00046 -0.00006 123 3S 0.06875 -0.67284 -0.08581 0.63588 0.09791 124 3PX -1.78315 -0.16310 0.02857 0.77871 -0.11582 125 3PY 6.15186 -0.16899 0.19637 0.24683 -0.11382 126 3PZ -0.01392 0.00064 -0.00050 -0.00472 0.00135 127 4XX 0.05133 0.27591 0.12183 0.09898 -0.15377 128 4YY -0.20546 0.27765 0.10204 -0.02958 -0.09273 129 4ZZ -0.05690 0.19410 0.04994 -0.10526 -0.04070 130 4XY -0.18036 0.00759 0.01721 0.04879 0.00110 131 4XZ 0.00047 -0.00026 -0.00021 -0.00031 0.00025 132 4YZ 0.00199 -0.00067 -0.00028 -0.00065 0.00021 133 15 O 1S -0.43533 -0.00223 -0.01393 -0.03407 0.00699 134 2S -0.69184 0.02993 0.00598 -0.01119 0.00639 135 2PX -0.04845 -0.00164 0.00410 0.00944 -0.00339 136 2PY -0.11299 -0.03589 -0.01327 -0.01562 0.01831 137 2PZ 0.00122 0.00016 0.00015 -0.00002 0.00016 138 3S 7.76369 -0.07918 0.20543 0.41517 -0.13277 139 3PX 0.91432 -0.02240 -0.01611 -0.11805 0.03989 140 3PY 2.42769 -0.09601 0.01231 0.10461 -0.04161 141 3PZ -0.01541 0.00043 -0.00038 0.00035 -0.00061 142 4XX -1.47943 -0.01334 -0.05894 -0.14150 0.03559 143 4YY -0.89061 -0.09485 -0.07581 -0.08990 0.03668 144 4ZZ -1.61088 0.02390 -0.02360 -0.10571 0.01212 145 4XY 0.26003 -0.02374 -0.02055 -0.05065 0.01161 146 4XZ -0.00209 0.00015 0.00009 0.00023 -0.00033 147 4YZ -0.00481 0.00061 0.00029 0.00032 -0.00027 148 16 O 1S 0.41380 -0.01256 -0.00420 -0.03148 0.01611 149 2S 0.66201 0.01025 0.00780 0.00044 0.00231 150 2PX 0.11389 -0.02258 -0.01263 0.00288 0.01735 151 2PY -0.08058 0.02929 0.01582 0.01568 -0.01747 152 2PZ 0.00024 -0.00007 0.00006 -0.00011 0.00007 153 3S -7.43954 0.14251 -0.03887 0.37293 -0.14267 154 3PX -2.06333 -0.01093 -0.04669 -0.05896 0.01916 155 3PY 1.35928 0.01914 0.00117 -0.13589 -0.00066 156 3PZ 0.00006 0.00018 -0.00011 0.00130 -0.00041 157 4XX 1.03019 -0.08477 -0.03654 -0.16764 0.08353 158 4YY 1.26174 -0.07772 -0.02021 -0.05808 0.06434 159 4ZZ 1.51858 -0.01288 -0.00882 -0.08980 0.04047 160 4XY 0.36512 0.03909 0.01639 -0.00491 -0.02501 161 4XZ -0.00009 0.00019 -0.00002 0.00047 -0.00015 162 4YZ 0.00022 0.00008 -0.00002 -0.00050 0.00003 161 162 (A)--V (A)--V EIGENVALUES -- 4.37998 4.70082 1 1 C 1S -0.22984 -0.19838 2 2S 1.31415 0.88849 3 2PX 0.10738 0.15012 4 2PY 0.09611 0.04591 5 2PZ 0.00002 -0.00036 6 3S 2.10472 3.50668 7 3PX -0.64797 -1.54726 8 3PY -0.30125 -0.47865 9 3PZ 0.00231 0.00229 10 4XX -0.90895 -0.75106 11 4YY -1.14130 -1.00460 12 4ZZ -0.84273 -0.67366 13 4XY 0.03316 0.09508 14 4XZ 0.00078 0.00139 15 4YZ -0.00150 -0.00185 16 2 C 1S 0.05700 0.18445 17 2S -0.26355 -0.86676 18 2PX 0.12820 -0.03065 19 2PY -0.06842 -0.13017 20 2PZ -0.00051 -0.00056 21 3S -0.67694 -3.53589 22 3PX -0.09310 0.37332 23 3PY 0.34465 1.38410 24 3PZ 0.00127 0.00611 25 4XX 0.21400 0.97404 26 4YY 0.24808 0.71557 27 4ZZ 0.20368 0.61621 28 4XY -0.12832 -0.07108 29 4XZ -0.00093 -0.00076 30 4YZ 0.00018 0.00082 31 3 C 1S 0.25869 0.22687 32 2S -1.42881 -1.08473 33 2PX 0.01068 -0.06940 34 2PY 0.10895 0.05238 35 2PZ -0.00661 -0.00504 36 3S -1.59332 -3.61109 37 3PX 0.79972 1.46998 38 3PY -0.95537 -1.21521 39 3PZ -0.02020 -0.01844 40 4XX 1.08350 1.05530 41 4YY 1.21514 1.05423 42 4ZZ 0.94053 0.76086 43 4XY -0.00690 0.08955 44 4XZ -0.01040 -0.00688 45 4YZ 0.01101 0.00801 46 4 H 1S -0.02383 -0.07578 47 2S -0.03502 -0.11315 48 5 C 1S 0.15383 -0.20515 49 2S -0.90335 0.92051 50 2PX -0.01140 -0.11094 51 2PY -0.17838 0.13683 52 2PZ -0.00118 0.00073 53 3S -0.99996 3.61175 54 3PX -0.12021 1.25480 55 3PY 0.24791 -1.07485 56 3PZ 0.00205 -0.00572 57 4XX 0.61504 -0.88718 58 4YY 0.81336 -0.95274 59 4ZZ 0.56947 -0.69243 60 4XY 0.08453 -0.17314 61 4XZ 0.00045 -0.00073 62 4YZ 0.00155 -0.00175 63 6 C 1S 0.00795 -0.21894 64 2S -0.05342 0.99891 65 2PX -0.20307 -0.02019 66 2PY 0.07044 -0.18181 67 2PZ 0.00001 -0.00130 68 3S 0.16051 3.86589 69 3PX 0.19900 0.53429 70 3PY 0.10504 1.70842 71 3PZ 0.00356 0.01110 72 4XX 0.01378 -1.12636 73 4YY 0.10017 -0.84798 74 4ZZ 0.03099 -0.74115 75 4XY -0.15092 0.10273 76 4XZ -0.00095 0.00059 77 4YZ 0.00009 -0.00135 78 7 H 1S -0.05658 0.09865 79 2S 0.07627 0.19684 80 8 C 1S -0.29373 0.24386 81 2S 1.78746 -1.23711 82 2PX -0.05366 0.10514 83 2PY -0.07252 0.02677 84 2PZ -0.00096 0.00075 85 3S 0.96408 -3.58551 86 3PX 0.87580 -1.73100 87 3PY 0.34562 -0.54908 88 3PZ -0.00017 -0.00356 89 4XX -1.31423 1.07285 90 4YY -1.38603 1.24982 91 4ZZ -1.08187 0.82479 92 4XY -0.02499 -0.07385 93 4XZ 0.00112 -0.00106 94 4YZ -0.00111 0.00234 95 9 H 1S 0.08620 0.09137 96 2S -0.03063 0.20403 97 10 N 1S 0.00003 -0.01620 98 2S 0.15348 0.14103 99 2PX 0.06641 0.05476 100 2PY -0.06088 -0.05025 101 2PZ -0.01006 -0.01048 102 3S -0.54677 -0.34689 103 3PX 0.29082 0.17271 104 3PY -0.24319 -0.17857 105 3PZ -0.01218 -0.00680 106 4XX -0.15343 -0.17598 107 4YY -0.13665 -0.16602 108 4ZZ 0.03587 -0.01629 109 4XY 0.14161 0.09601 110 4XZ 0.01089 0.00836 111 4YZ -0.00689 -0.00967 112 11 H 1S 0.02693 0.02765 113 2S -0.05701 -0.06069 114 12 H 1S 0.03501 0.02618 115 2S -0.06364 -0.06381 116 13 H 1S 0.00806 0.10878 117 2S 0.05041 0.22211 118 14 N 1S 0.02162 -0.03373 119 2S -0.20473 0.17485 120 2PX 0.00020 0.00211 121 2PY -0.00311 0.00105 122 2PZ 0.00037 -0.00024 123 3S 0.00923 -0.23886 124 3PX 0.71047 -0.30690 125 3PY 0.27060 -0.09369 126 3PZ -0.00367 0.00307 127 4XX 0.32523 -0.30505 128 4YY 0.18337 -0.23323 129 4ZZ 0.02036 -0.04764 130 4XY 0.06015 -0.02511 131 4XZ -0.00074 0.00112 132 4YZ -0.00030 0.00021 133 15 O 1S -0.05034 0.01409 134 2S -0.04851 0.00514 135 2PX -0.00335 -0.00022 136 2PY -0.05469 0.04902 137 2PZ 0.00046 -0.00018 138 3S 0.68952 -0.14163 139 3PX -0.08268 0.06343 140 3PY 0.15274 0.01625 141 3PZ -0.00053 -0.00093 142 4XX -0.19387 0.06282 143 4YY -0.19248 0.11611 144 4ZZ -0.14645 0.01588 145 4XY -0.04612 0.02956 146 4XZ 0.00016 -0.00035 147 4YZ 0.00066 -0.00108 148 16 O 1S -0.04222 0.01640 149 2S -0.03658 0.01017 150 2PX -0.03098 0.03110 151 2PY 0.04262 -0.04129 152 2PZ -0.00016 0.00014 153 3S 0.55747 -0.17103 154 3PX -0.01640 0.05143 155 3PY -0.16303 0.02293 156 3PZ 0.00094 -0.00052 157 4XX -0.20779 0.10964 158 4YY -0.12914 0.08330 159 4ZZ -0.11868 0.02536 160 4XY 0.01598 -0.04027 161 4XZ 0.00029 -0.00001 162 4YZ -0.00012 -0.00001 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.06213 0.32642 3 2PX -0.00071 -0.00644 0.42226 4 2PY -0.00202 0.00490 -0.00409 0.41156 5 2PZ -0.00005 -0.00148 -0.00040 0.00129 0.35053 6 3S -0.17047 0.25900 0.02500 -0.03050 0.00211 7 3PX -0.00604 0.03018 0.11861 0.00275 -0.00522 8 3PY 0.00439 0.00011 -0.02012 0.14852 0.00200 9 3PZ -0.00058 -0.00009 0.00157 -0.00043 0.24474 10 4XX -0.02054 0.00277 0.01478 0.01383 -0.00017 11 4YY -0.01720 -0.00291 -0.00638 -0.01297 -0.00050 12 4ZZ -0.01127 -0.01603 -0.00086 0.00034 0.00009 13 4XY -0.00097 0.00136 0.01414 -0.00861 0.00017 14 4XZ 0.00001 0.00000 0.00016 -0.00005 -0.00800 15 4YZ -0.00001 0.00008 -0.00012 -0.00001 -0.00217 16 2 C 1S 0.01741 -0.03576 0.05929 -0.05258 -0.00031 17 2S -0.03537 0.06304 -0.12026 0.11116 0.00011 18 2PX -0.05850 0.12491 -0.16277 0.16721 0.00105 19 2PY 0.05650 -0.11484 0.16725 -0.13664 -0.00213 20 2PZ 0.00026 -0.00080 0.00129 -0.00240 0.21883 21 3S 0.00194 0.03136 -0.12033 0.05956 -0.00268 22 3PX -0.01312 0.02948 -0.03007 0.06281 -0.00173 23 3PY 0.00618 -0.03254 0.04601 -0.01897 -0.00073 24 3PZ 0.00016 -0.00054 -0.00028 -0.00088 0.14151 25 4XX -0.00225 0.00275 0.01032 0.00546 0.00002 26 4YY -0.00115 0.00132 -0.00639 -0.00973 -0.00003 27 4ZZ 0.00193 -0.00444 0.00511 -0.00383 -0.00013 28 4XY 0.00568 -0.01129 0.00871 -0.00650 -0.00016 29 4XZ 0.00003 -0.00014 0.00001 -0.00002 0.01079 30 4YZ -0.00002 0.00008 -0.00002 -0.00006 -0.00916 31 3 C 1S 0.01695 -0.03498 0.01669 0.07785 0.00101 32 2S -0.03459 0.06159 -0.02996 -0.16613 -0.00520 33 2PX -0.02017 0.04471 0.00152 -0.08335 -0.00213 34 2PY -0.07599 0.15176 -0.06799 -0.30454 -0.00206 35 2PZ -0.00040 -0.00079 0.00054 -0.00192 0.20192 36 3S 0.00482 0.02428 -0.07760 -0.13465 0.00742 37 3PX -0.00064 -0.00555 0.04504 -0.04032 0.01887 38 3PY -0.00456 0.02965 -0.04656 -0.02203 -0.00577 39 3PZ 0.00022 -0.00118 -0.00030 0.00178 0.12036 40 4XX 0.00299 -0.00744 0.00623 0.01131 -0.00019 41 4YY -0.00659 0.01156 -0.00598 -0.00381 -0.00032 42 4ZZ 0.00170 -0.00406 0.00219 0.00515 0.00049 43 4XY -0.00293 0.00514 0.01143 -0.00770 -0.00039 44 4XZ -0.00009 0.00026 0.00008 -0.00033 -0.00244 45 4YZ 0.00001 -0.00014 -0.00012 0.00010 0.01666 46 4 H 1S 0.01336 -0.02863 0.01829 -0.04153 -0.00031 47 2S 0.01696 -0.03114 0.02912 -0.08308 0.00007 48 5 C 1S -0.00302 0.00845 -0.01350 0.00469 0.00002 49 2S 0.00836 -0.01975 0.03511 -0.01657 -0.00017 50 2PX 0.01517 -0.03944 0.05023 -0.02444 -0.00032 51 2PY -0.00191 0.00235 -0.00024 0.00555 0.00010 52 2PZ 0.00001 0.00088 -0.00019 -0.00044 -0.02844 53 3S -0.00788 -0.00545 0.04911 0.06142 0.00123 54 3PX -0.00062 -0.01090 0.04392 0.00310 -0.00036 55 3PY 0.00638 -0.00650 0.03165 -0.03098 -0.00148 56 3PZ 0.00003 0.00075 0.00029 -0.00054 -0.04038 57 4XX -0.00152 0.00330 -0.00786 0.00513 0.00003 58 4YY 0.00075 -0.00122 0.00234 -0.00113 -0.00004 59 4ZZ 0.00015 0.00008 0.00033 -0.00051 0.00003 60 4XY 0.00157 -0.00342 0.00522 -0.00448 -0.00006 61 4XZ 0.00000 -0.00003 0.00007 -0.00010 0.00953 62 4YZ 0.00000 -0.00001 0.00002 -0.00004 0.00613 63 6 C 1S -0.00375 0.00934 -0.00809 -0.01300 -0.00011 64 2S 0.00940 -0.02151 0.01758 0.03477 -0.00082 65 2PX 0.01351 -0.03287 0.02372 0.03886 -0.00027 66 2PY 0.00943 -0.02221 0.01254 0.02764 -0.00020 67 2PZ 0.00013 -0.00144 0.00018 0.00111 0.02495 68 3S 0.00292 -0.02428 0.08986 0.00632 0.01055 69 3PX 0.00766 -0.01840 0.03406 0.06107 0.00561 70 3PY -0.00460 -0.00291 0.02747 -0.03240 0.00587 71 3PZ 0.00006 -0.00105 0.00032 0.00057 0.01322 72 4XX 0.00045 -0.00070 0.00004 0.00033 0.00004 73 4YY -0.00111 0.00258 -0.00185 -0.00624 -0.00005 74 4ZZ 0.00001 0.00026 -0.00015 0.00008 -0.00009 75 4XY -0.00150 0.00301 -0.00342 -0.00784 0.00011 76 4XZ 0.00000 -0.00007 0.00002 -0.00006 0.01060 77 4YZ 0.00001 -0.00003 -0.00001 0.00002 0.00068 78 7 H 1S -0.00842 0.01888 -0.02635 0.02204 0.00013 79 2S -0.01214 0.02460 -0.04500 0.03729 0.00043 80 8 C 1S -0.00322 0.00514 -0.00829 -0.00131 0.00000 81 2S 0.00584 -0.01175 0.01980 0.00304 0.00002 82 2PX 0.00813 -0.01836 0.02343 0.01553 -0.00039 83 2PY 0.00400 -0.00802 0.01623 -0.02441 0.00072 84 2PZ 0.00008 0.00020 -0.00016 0.00053 -0.13025 85 3S 0.02132 -0.02499 0.03580 0.01699 -0.00354 86 3PX 0.01087 -0.01216 -0.01750 0.01566 -0.00164 87 3PY 0.00455 -0.00678 0.02632 -0.07932 -0.00130 88 3PZ 0.00004 0.00020 -0.00028 -0.00007 -0.09233 89 4XX 0.00014 -0.00071 -0.00042 0.00211 0.00001 90 4YY -0.00025 0.00064 0.00027 -0.00164 0.00002 91 4ZZ -0.00033 0.00034 -0.00002 -0.00006 -0.00007 92 4XY 0.00013 -0.00051 0.00109 -0.00225 -0.00003 93 4XZ 0.00000 -0.00005 0.00001 0.00001 0.00399 94 4YZ 0.00000 0.00006 -0.00001 -0.00006 -0.00113 95 9 H 1S -0.06014 0.11338 0.25503 0.08101 -0.00085 96 2S -0.01260 0.02331 0.22891 0.07295 0.00254 97 10 N 1S -0.00395 0.00745 0.00741 -0.01455 -0.00752 98 2S 0.00935 -0.01807 -0.01531 0.03199 0.01781 99 2PX -0.00255 0.00531 -0.00615 -0.02515 0.01039 100 2PY 0.01687 -0.03363 -0.01449 0.05415 -0.00986 101 2PZ 0.00122 -0.00104 -0.00238 0.00413 -0.10121 102 3S 0.01144 -0.01672 -0.06585 0.09551 0.03220 103 3PX -0.00066 -0.00070 0.00171 -0.03733 0.01171 104 3PY 0.00770 -0.01481 -0.01535 0.03429 -0.01987 105 3PZ 0.00134 -0.00138 -0.00548 0.00629 -0.10822 106 4XX 0.00162 -0.00323 0.00097 0.00618 0.00056 107 4YY -0.00215 0.00450 0.00119 -0.01175 0.00044 108 4ZZ -0.00001 -0.00012 0.00023 -0.00057 -0.00319 109 4XY 0.00036 -0.00069 0.00072 0.00262 0.00039 110 4XZ 0.00018 -0.00036 -0.00082 -0.00015 -0.00385 111 4YZ 0.00057 -0.00120 -0.00024 0.00156 0.00499 112 11 H 1S 0.00673 -0.01300 -0.00534 0.02159 -0.01427 113 2S 0.00339 -0.00683 0.01441 0.02412 -0.00979 114 12 H 1S -0.00940 0.01927 0.00573 -0.03530 -0.01476 115 2S -0.01088 0.02242 0.00859 -0.05497 -0.02191 116 13 H 1S -0.00741 0.01611 -0.01017 -0.03045 -0.00008 117 2S -0.01124 0.02160 -0.01326 -0.05950 0.00342 118 14 N 1S 0.00006 -0.00068 0.00137 0.00017 -0.00001 119 2S -0.00004 0.00084 -0.00007 0.00131 0.00003 120 2PX -0.00095 0.00131 -0.00402 0.00045 -0.00008 121 2PY -0.00036 -0.00009 -0.00088 -0.00075 -0.00010 122 2PZ 0.00000 0.00012 -0.00001 -0.00009 -0.02007 123 3S 0.00239 -0.00104 -0.01901 -0.00981 -0.00053 124 3PX 0.00059 -0.00086 -0.00327 -0.01381 0.00028 125 3PY -0.00039 0.00108 -0.01612 0.02915 0.00013 126 3PZ -0.00001 0.00013 0.00010 0.00004 -0.01819 127 4XX -0.00029 0.00058 -0.00057 0.00068 -0.00007 128 4YY 0.00044 -0.00101 0.00156 -0.00055 -0.00002 129 4ZZ 0.00001 -0.00025 0.00094 0.00049 0.00004 130 4XY -0.00015 0.00056 -0.00008 -0.00160 0.00003 131 4XZ 0.00000 0.00001 -0.00001 0.00004 -0.00846 132 4YZ 0.00000 0.00001 -0.00001 0.00002 -0.00269 133 15 O 1S -0.00027 0.00090 -0.00059 -0.00101 -0.00002 134 2S 0.00093 -0.00262 0.00283 -0.00005 -0.00006 135 2PX 0.00285 -0.00800 0.00472 0.00648 0.00029 136 2PY 0.00049 0.00105 0.00156 -0.00452 0.00031 137 2PZ -0.00006 0.00004 0.00004 -0.00024 0.04603 138 3S 0.00029 -0.00194 -0.00512 0.02306 0.00051 139 3PX 0.00228 -0.00615 0.00444 0.00842 0.00028 140 3PY -0.00021 0.00150 -0.00198 0.00418 0.00045 141 3PZ -0.00005 0.00000 0.00003 -0.00028 0.03756 142 4XX 0.00001 -0.00007 0.00022 -0.00107 -0.00005 143 4YY 0.00001 0.00012 0.00009 -0.00020 0.00000 144 4ZZ 0.00010 -0.00024 0.00042 -0.00077 -0.00006 145 4XY 0.00010 -0.00030 0.00017 0.00097 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00036 147 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00156 148 16 O 1S -0.00024 0.00079 -0.00109 0.00050 0.00002 149 2S 0.00087 -0.00251 0.00227 0.00068 -0.00011 150 2PX 0.00241 -0.00475 0.00613 -0.00094 -0.00008 151 2PY 0.00163 -0.00337 0.00541 -0.00559 0.00010 152 2PZ -0.00002 -0.00020 0.00007 -0.00009 0.05046 153 3S 0.00062 -0.00257 0.01260 -0.01879 0.00019 154 3PX 0.00164 -0.00346 0.00865 -0.00548 -0.00001 155 3PY 0.00136 -0.00267 0.00265 0.00116 -0.00010 156 3PZ -0.00001 -0.00016 0.00004 -0.00010 0.03981 157 4XX 0.00014 -0.00029 0.00032 0.00007 -0.00001 158 4YY -0.00004 0.00014 -0.00066 0.00060 0.00000 159 4ZZ 0.00014 -0.00031 -0.00003 0.00045 -0.00002 160 4XY -0.00007 0.00014 -0.00060 0.00054 -0.00002 161 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00050 162 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00174 6 7 8 9 10 6 3S 0.25290 7 3PX 0.02397 0.04315 8 3PY -0.02227 -0.00746 0.06932 9 3PZ 0.00275 -0.00352 0.00053 0.17288 10 4XX 0.00394 0.00423 0.00330 -0.00004 0.00171 11 4YY -0.00305 -0.00174 -0.00337 -0.00041 -0.00089 12 4ZZ -0.01156 -0.00183 0.00028 0.00001 -0.00008 13 4XY 0.00318 0.00313 -0.00257 0.00030 0.00033 14 4XZ 0.00004 0.00006 -0.00006 -0.00524 0.00001 15 4YZ -0.00046 0.00029 0.00011 -0.00169 0.00000 16 2 C 1S 0.01033 0.00308 -0.01195 0.00020 -0.00208 17 2S 0.01407 -0.02577 0.02564 -0.00083 0.00308 18 2PX 0.05680 -0.02914 0.09770 -0.00029 -0.00883 19 2PY -0.10192 0.03318 -0.03591 -0.00048 -0.00831 20 2PZ -0.00622 0.00267 0.00336 0.14116 -0.00016 21 3S -0.01858 -0.02372 0.01279 -0.00268 0.00058 22 3PX 0.01057 0.00048 0.02365 -0.00160 -0.00205 23 3PY -0.02764 0.00626 -0.00092 -0.00045 -0.00189 24 3PZ -0.00451 0.00155 0.00257 0.09202 -0.00010 25 4XX 0.00438 0.00292 0.00077 0.00006 0.00095 26 4YY -0.00179 -0.00129 -0.00193 -0.00001 -0.00105 27 4ZZ -0.00180 0.00096 -0.00081 -0.00008 -0.00013 28 4XY -0.01026 0.00183 -0.00317 -0.00011 0.00008 29 4XZ 0.00025 -0.00039 -0.00007 0.00835 -0.00001 30 4YZ -0.00002 0.00009 -0.00004 -0.00614 0.00000 31 3 C 1S 0.01041 -0.00981 0.00824 0.00127 0.00266 32 2S 0.01861 -0.00213 -0.03237 -0.00499 -0.00657 33 2PX 0.03333 0.04052 -0.06061 -0.00331 -0.00706 34 2PY 0.16198 -0.01472 -0.11290 0.00173 -0.01071 35 2PZ 0.00959 -0.00704 0.00002 0.13769 -0.00032 36 3S -0.00268 -0.02447 -0.02473 0.00498 -0.00810 37 3PX 0.00292 0.01088 -0.01328 0.01422 -0.00138 38 3PY 0.00321 -0.00612 0.00598 -0.00475 -0.00347 39 3PZ 0.00324 -0.00352 0.00069 0.08351 -0.00024 40 4XX -0.00944 0.00150 0.00449 -0.00002 0.00061 41 4YY 0.01211 -0.00016 -0.00259 -0.00025 -0.00026 42 4ZZ -0.00108 -0.00030 0.00080 0.00047 0.00025 43 4XY 0.00799 0.00123 -0.00245 -0.00012 0.00040 44 4XZ -0.00020 0.00032 0.00054 -0.00209 0.00000 45 4YZ -0.00010 -0.00024 -0.00019 0.01216 -0.00001 46 4 H 1S -0.05234 0.00349 -0.00598 -0.00010 -0.00652 47 2S -0.04416 0.00668 -0.01934 0.00053 -0.00729 48 5 C 1S -0.00910 0.00385 0.00931 -0.00005 -0.00213 49 2S -0.00249 0.00528 -0.01943 0.00006 0.00477 50 2PX -0.03937 0.01883 -0.05119 -0.00023 0.01173 51 2PY 0.05608 -0.01953 -0.00519 0.00050 0.00181 52 2PZ -0.00657 0.00654 0.00232 -0.04104 0.00000 53 3S 0.01336 0.00942 0.01430 0.00045 0.00523 54 3PX -0.00542 0.01625 -0.01950 -0.00032 0.00380 55 3PY 0.01942 0.00348 -0.02591 -0.00036 0.00108 56 3PZ -0.00513 0.00532 0.00205 -0.04244 0.00001 57 4XX 0.00378 -0.00265 0.00128 -0.00002 0.00021 58 4YY -0.00305 0.00126 0.00100 -0.00003 -0.00042 59 4ZZ 0.00007 0.00014 0.00010 0.00003 -0.00018 60 4XY -0.00451 0.00135 -0.00211 -0.00001 0.00007 61 4XZ -0.00022 0.00007 0.00012 0.00632 0.00000 62 4YZ -0.00012 -0.00004 0.00019 0.00485 -0.00001 63 6 C 1S 0.00319 0.00677 -0.00935 -0.00013 -0.00098 64 2S -0.02403 -0.00400 0.02375 -0.00054 0.00249 65 2PX -0.04610 -0.02381 0.04919 0.00013 0.00512 66 2PY -0.06450 0.01274 0.02821 0.00002 0.00206 67 2PZ 0.00962 -0.00617 -0.00643 0.01366 -0.00002 68 3S -0.00834 0.01105 0.01050 0.00862 0.00259 69 3PX -0.03414 -0.00299 0.04675 0.00405 0.00367 70 3PY -0.00292 0.00983 -0.01231 0.00489 -0.00068 71 3PZ 0.00786 -0.00500 -0.00507 0.00886 0.00002 72 4XX -0.00170 -0.00019 0.00095 -0.00005 0.00004 73 4YY 0.00336 0.00016 -0.00338 0.00001 -0.00034 74 4ZZ 0.00061 0.00015 -0.00040 -0.00006 -0.00005 75 4XY 0.00440 -0.00244 -0.00202 0.00017 -0.00025 76 4XZ 0.00026 -0.00030 0.00012 0.00771 -0.00001 77 4YZ 0.00016 -0.00007 -0.00016 0.00002 0.00000 78 7 H 1S 0.04344 -0.01698 0.01966 0.00013 -0.00255 79 2S 0.03433 -0.01708 0.02958 0.00005 -0.00283 80 8 C 1S 0.02564 -0.01482 -0.00167 0.00007 0.00031 81 2S -0.03909 0.02173 0.00204 -0.00021 -0.00096 82 2PX -0.04909 0.02680 0.00195 -0.00061 0.00116 83 2PY -0.03210 0.00331 0.00505 0.00075 -0.00122 84 2PZ 0.00168 0.00171 -0.00414 -0.10815 0.00008 85 3S -0.05256 0.02173 0.00741 -0.00304 -0.00058 86 3PX -0.02625 -0.00170 0.00789 -0.00102 0.00245 87 3PY 0.00253 0.00794 -0.04130 0.00000 -0.00119 88 3PZ 0.00083 0.00122 -0.00311 -0.07469 0.00004 89 4XX 0.00005 -0.00152 0.00132 0.00004 0.00040 90 4YY 0.00185 0.00035 -0.00133 0.00001 -0.00012 91 4ZZ 0.00104 -0.00039 0.00002 -0.00007 -0.00004 92 4XY 0.00015 0.00006 -0.00212 -0.00001 0.00036 93 4XZ 0.00022 -0.00016 -0.00017 0.00255 0.00000 94 4YZ -0.00056 0.00046 0.00030 -0.00156 0.00000 95 9 H 1S 0.10578 0.08177 0.01642 0.00079 0.01439 96 2S 0.03115 0.06299 0.01485 0.00334 0.01327 97 10 N 1S 0.02053 -0.00774 -0.00070 -0.00685 0.00036 98 2S -0.04197 0.01376 0.00131 0.01616 -0.00077 99 2PX -0.00265 -0.02005 -0.00458 0.01332 0.00176 100 2PY -0.10071 0.01468 0.02753 -0.00903 -0.00155 101 2PZ -0.00716 0.00595 0.01211 -0.08891 -0.00030 102 3S -0.05968 0.00947 0.02262 0.02720 -0.00074 103 3PX 0.00298 -0.01188 -0.01345 0.01302 0.00030 104 3PY -0.05062 0.00847 0.01451 -0.01650 -0.00072 105 3PZ -0.00864 0.00539 0.01151 -0.09050 -0.00041 106 4XX -0.00518 -0.00057 0.00332 0.00066 0.00030 107 4YY 0.00633 0.00103 -0.00532 0.00055 -0.00036 108 4ZZ 0.00121 -0.00070 0.00040 -0.00290 0.00003 109 4XY 0.00078 -0.00042 0.00034 0.00042 0.00021 110 4XZ -0.00180 -0.00044 0.00006 -0.00238 0.00006 111 4YZ -0.00362 0.00024 0.00103 0.00339 -0.00004 112 11 H 1S -0.03814 -0.00279 0.01189 -0.00950 0.00128 113 2S -0.01855 -0.00151 0.01444 -0.00712 0.00232 114 12 H 1S 0.04982 0.00200 -0.02047 -0.01192 -0.00033 115 2S 0.04548 0.00119 -0.02443 -0.01675 -0.00105 116 13 H 1S 0.04125 -0.00617 -0.02317 0.00005 -0.00195 117 2S 0.04487 -0.00319 -0.03789 0.00294 -0.00331 118 14 N 1S -0.00075 0.00109 -0.00033 -0.00013 -0.00055 119 2S 0.00092 -0.00210 0.00151 0.00025 0.00129 120 2PX 0.02402 -0.01407 0.00474 0.00018 0.00158 121 2PY 0.01640 -0.00028 -0.02434 0.00006 0.00038 122 2PZ -0.00040 -0.00015 0.00046 -0.01067 0.00001 123 3S 0.00223 -0.01328 -0.00430 0.00032 0.00350 124 3PX 0.01079 -0.00457 -0.00998 0.00065 0.00148 125 3PY -0.00620 -0.00828 0.02069 0.00000 0.00051 126 3PZ -0.00021 0.00008 0.00037 -0.01070 0.00001 127 4XX 0.00140 0.00008 -0.00206 -0.00007 -0.00014 128 4YY -0.00206 0.00063 0.00210 -0.00003 -0.00003 129 4ZZ -0.00005 0.00019 0.00015 0.00001 0.00000 130 4XY -0.00145 -0.00123 0.00354 0.00002 -0.00007 131 4XZ 0.00007 0.00009 -0.00021 -0.00683 0.00001 132 4YZ 0.00005 0.00017 -0.00012 -0.00225 0.00000 133 15 O 1S -0.00355 0.00202 0.00042 -0.00004 -0.00003 134 2S 0.00469 -0.00513 0.00154 0.00001 0.00013 135 2PX 0.00868 0.01328 -0.03066 0.00051 -0.00015 136 2PY -0.02694 0.00192 0.03242 0.00014 -0.00010 137 2PZ -0.00094 -0.00183 0.00195 0.03872 -0.00001 138 3S 0.00709 -0.01018 0.01083 0.00034 -0.00006 139 3PX 0.00336 0.00991 -0.01892 0.00035 -0.00026 140 3PY -0.01630 -0.00016 0.02439 0.00023 -0.00023 141 3PZ -0.00055 -0.00139 0.00123 0.03071 -0.00001 142 4XX 0.00086 0.00035 -0.00162 -0.00003 -0.00001 143 4YY -0.00222 0.00023 0.00233 -0.00001 0.00003 144 4ZZ -0.00029 0.00024 -0.00046 -0.00005 0.00001 145 4XY 0.00057 0.00011 -0.00026 0.00002 0.00005 146 4XZ 0.00001 -0.00003 -0.00001 -0.00022 0.00000 147 4YZ -0.00004 -0.00009 0.00008 0.00149 0.00000 148 16 O 1S -0.00273 0.00112 0.00047 0.00001 -0.00009 149 2S 0.00406 -0.00250 -0.00331 -0.00010 0.00024 150 2PX -0.01481 0.01041 0.00690 -0.00013 0.00065 151 2PY -0.01028 -0.00648 0.03971 -0.00007 0.00098 152 2PZ 0.00040 -0.00016 0.00050 0.04165 -0.00003 153 3S 0.01452 -0.00046 -0.01299 0.00026 0.00011 154 3PX -0.00850 0.00897 0.00260 -0.00007 0.00027 155 3PY -0.01087 -0.00395 0.02911 -0.00022 0.00072 156 3PZ 0.00025 -0.00007 0.00033 0.03195 -0.00002 157 4XX -0.00041 0.00018 0.00047 -0.00001 0.00007 158 4YY -0.00067 0.00039 -0.00109 0.00000 -0.00006 159 4ZZ -0.00063 0.00003 0.00030 -0.00002 0.00002 160 4XY 0.00012 -0.00073 0.00174 -0.00003 -0.00004 161 4XZ -0.00001 0.00002 0.00002 0.00054 0.00000 162 4YZ -0.00001 0.00003 -0.00003 -0.00155 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ 0.00025 0.00092 13 4XY -0.00007 -0.00012 0.00106 14 4XZ 0.00001 0.00000 0.00000 0.00029 15 4YZ -0.00001 0.00001 0.00000 -0.00012 0.00062 16 2 C 1S -0.00140 0.00180 0.00546 0.00005 -0.00003 17 2S 0.00110 -0.00420 -0.01072 -0.00007 0.00003 18 2PX 0.00325 -0.00384 -0.00727 -0.00008 0.00008 19 2PY 0.01245 0.00467 0.00590 0.00014 -0.00002 20 2PZ -0.00034 0.00024 0.00012 -0.00899 0.00805 21 3S 0.00217 -0.00257 -0.01011 -0.00009 0.00037 22 3PX 0.00077 -0.00087 -0.00259 0.00003 -0.00002 23 3PY 0.00361 0.00136 0.00111 0.00009 -0.00019 24 3PZ -0.00026 0.00017 0.00005 -0.00581 0.00579 25 4XX -0.00072 -0.00015 0.00033 0.00000 -0.00001 26 4YY 0.00101 -0.00005 -0.00012 0.00000 0.00001 27 4ZZ -0.00008 0.00029 0.00043 0.00001 -0.00001 28 4XY 0.00024 0.00042 0.00021 0.00001 0.00000 29 4XZ -0.00001 0.00000 0.00001 -0.00003 -0.00040 30 4YZ 0.00002 -0.00001 -0.00001 0.00028 -0.00002 31 3 C 1S -0.00624 0.00175 -0.00241 -0.00007 0.00002 32 2S 0.01146 -0.00434 0.00532 0.00019 0.00010 33 2PX 0.00494 -0.00122 -0.00894 0.00005 -0.00015 34 2PY 0.00688 -0.00684 0.00581 -0.00003 0.00013 35 2PZ 0.00021 -0.00015 -0.00010 -0.00240 -0.01210 36 3S 0.00997 -0.00220 0.00412 0.00001 -0.00039 37 3PX 0.00116 0.00051 0.00048 -0.00023 -0.00047 38 3PY 0.00231 -0.00123 -0.00142 -0.00009 0.00079 39 3PZ 0.00026 -0.00008 -0.00033 -0.00127 -0.00708 40 4XX -0.00033 0.00030 0.00011 0.00001 0.00002 41 4YY 0.00000 -0.00045 -0.00032 0.00000 0.00002 42 4ZZ -0.00050 0.00027 -0.00010 -0.00002 0.00001 43 4XY -0.00020 -0.00029 0.00095 0.00001 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00004 0.00031 45 4YZ -0.00003 0.00001 0.00001 -0.00040 0.00011 46 4 H 1S 0.00946 0.00072 -0.00151 0.00001 0.00006 47 2S 0.00861 0.00113 0.00116 0.00000 0.00010 48 5 C 1S 0.00133 0.00017 -0.00002 0.00000 0.00002 49 2S -0.00260 0.00000 0.00035 0.00001 -0.00003 50 2PX -0.00523 -0.00034 -0.00108 0.00000 -0.00003 51 2PY -0.00114 -0.00010 0.00051 0.00002 -0.00008 52 2PZ -0.00002 0.00015 -0.00017 -0.00525 0.00958 53 3S -0.00442 0.00015 -0.00048 0.00000 -0.00010 54 3PX -0.00168 -0.00006 0.00026 0.00004 -0.00017 55 3PY 0.00001 0.00000 0.00226 0.00006 -0.00004 56 3PZ 0.00002 0.00010 -0.00016 -0.00299 0.00699 57 4XX -0.00019 -0.00017 -0.00042 0.00000 0.00000 58 4YY 0.00033 0.00009 0.00015 0.00000 0.00000 59 4ZZ 0.00010 0.00004 0.00007 0.00000 0.00000 60 4XY 0.00024 0.00009 0.00006 0.00000 0.00000 61 4XZ -0.00002 0.00001 0.00001 -0.00034 0.00026 62 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00007 63 6 C 1S 0.00031 -0.00001 -0.00162 -0.00001 -0.00001 64 2S -0.00057 0.00028 0.00327 0.00004 0.00010 65 2PX 0.00007 0.00030 0.00801 0.00007 0.00005 66 2PY 0.00064 -0.00003 0.00447 0.00001 0.00007 67 2PZ 0.00016 -0.00018 0.00019 0.00014 -0.01081 68 3S -0.00069 0.00065 0.00509 -0.00008 -0.00037 69 3PX -0.00181 0.00073 0.00180 -0.00012 0.00021 70 3PY 0.00128 -0.00017 0.00295 -0.00003 -0.00031 71 3PZ 0.00004 -0.00013 0.00023 0.00063 -0.00788 72 4XX 0.00020 -0.00002 0.00016 0.00000 0.00000 73 4YY 0.00008 -0.00008 -0.00022 0.00000 0.00001 74 4ZZ -0.00004 0.00003 -0.00016 0.00000 0.00000 75 4XY 0.00024 -0.00015 0.00029 0.00000 0.00001 76 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00040 77 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00014 78 7 H 1S 0.00027 -0.00019 0.00011 -0.00001 0.00000 79 2S 0.00023 -0.00037 -0.00112 -0.00002 -0.00004 80 8 C 1S -0.00026 -0.00046 0.00005 0.00000 0.00001 81 2S 0.00074 0.00056 -0.00027 0.00001 -0.00002 82 2PX -0.00057 -0.00001 0.00004 -0.00001 0.00001 83 2PY 0.00144 0.00021 0.00158 0.00002 0.00003 84 2PZ 0.00022 -0.00006 0.00000 -0.00085 -0.00008 85 3S 0.00095 0.00118 -0.00084 0.00000 0.00034 86 3PX -0.00167 0.00014 0.00015 0.00000 0.00018 87 3PY 0.00211 -0.00019 0.00304 0.00009 -0.00021 88 3PZ 0.00015 -0.00004 0.00002 -0.00025 0.00016 89 4XX -0.00014 0.00000 0.00027 0.00000 0.00001 90 4YY -0.00002 -0.00001 -0.00016 0.00000 -0.00001 91 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 92 4XY -0.00017 -0.00001 -0.00002 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00001 -0.00010 -0.00025 94 4YZ 0.00000 0.00001 -0.00002 -0.00022 0.00068 95 9 H 1S -0.00814 -0.00607 0.00817 0.00010 -0.00003 96 2S -0.00758 -0.00200 0.00770 0.00005 -0.00013 97 10 N 1S -0.00090 -0.00043 0.00166 0.00021 -0.00023 98 2S 0.00143 0.00100 -0.00336 -0.00045 0.00056 99 2PX -0.00329 -0.00020 0.00509 -0.00021 -0.00008 100 2PY 0.00422 0.00109 -0.00609 0.00028 0.00006 101 2PZ 0.00080 0.00011 -0.00146 0.00235 -0.00332 102 3S 0.00040 0.00114 -0.00749 -0.00079 0.00072 103 3PX -0.00109 0.00001 0.00362 -0.00014 -0.00025 104 3PY 0.00191 0.00048 -0.00403 0.00040 -0.00006 105 3PZ 0.00085 0.00013 -0.00159 0.00227 -0.00136 106 4XX -0.00011 0.00011 0.00013 -0.00002 0.00008 107 4YY 0.00028 -0.00020 0.00020 -0.00002 0.00007 108 4ZZ -0.00010 0.00002 0.00008 0.00008 -0.00016 109 4XY -0.00035 0.00007 0.00008 -0.00001 -0.00003 110 4XZ -0.00010 0.00002 0.00012 0.00002 0.00034 111 4YZ 0.00014 0.00003 -0.00018 -0.00005 -0.00027 112 11 H 1S -0.00100 0.00056 0.00062 0.00025 -0.00008 113 2S -0.00161 0.00016 0.00160 0.00007 0.00046 114 12 H 1S -0.00076 -0.00056 0.00152 0.00022 -0.00012 115 2S 0.00020 -0.00088 0.00168 0.00036 0.00006 116 13 H 1S 0.00002 -0.00023 -0.00228 -0.00001 0.00004 117 2S 0.00118 -0.00054 -0.00164 -0.00007 -0.00004 118 14 N 1S 0.00021 -0.00017 -0.00027 0.00000 0.00000 119 2S -0.00049 0.00042 0.00062 -0.00001 -0.00001 120 2PX -0.00067 0.00005 0.00056 0.00001 0.00000 121 2PY 0.00002 -0.00009 0.00042 0.00000 0.00000 122 2PZ 0.00002 0.00000 -0.00001 0.00057 0.00016 123 3S -0.00180 0.00014 0.00183 0.00002 0.00000 124 3PX -0.00060 -0.00017 0.00095 0.00001 -0.00004 125 3PY -0.00060 0.00010 -0.00025 -0.00001 0.00008 126 3PZ 0.00003 0.00000 -0.00003 0.00056 0.00011 127 4XX 0.00005 0.00001 -0.00008 0.00000 0.00000 128 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 129 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00001 0.00004 -0.00003 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00001 0.00000 0.00000 0.00000 0.00003 133 15 O 1S -0.00006 0.00004 -0.00008 0.00000 0.00000 134 2S 0.00008 -0.00004 0.00024 0.00000 -0.00001 135 2PX 0.00083 -0.00028 0.00125 0.00000 0.00000 136 2PY -0.00021 0.00036 -0.00045 0.00000 0.00000 137 2PZ -0.00010 0.00002 0.00002 -0.00015 0.00030 138 3S 0.00000 -0.00010 -0.00009 -0.00002 0.00005 139 3PX 0.00064 -0.00016 0.00078 -0.00001 0.00002 140 3PY -0.00013 0.00019 -0.00048 -0.00001 0.00002 141 3PZ -0.00008 0.00002 0.00003 -0.00020 0.00011 142 4XX 0.00002 -0.00001 0.00001 0.00000 0.00000 143 4YY -0.00003 0.00003 0.00000 0.00000 0.00000 144 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 147 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 148 16 O 1S 0.00001 0.00003 0.00004 0.00000 0.00000 149 2S -0.00004 -0.00003 -0.00002 0.00000 0.00000 150 2PX -0.00039 0.00006 -0.00025 -0.00001 -0.00001 151 2PY -0.00078 0.00001 -0.00057 0.00000 0.00001 152 2PZ -0.00007 0.00001 0.00001 0.00007 -0.00046 153 3S 0.00018 -0.00024 0.00004 0.00001 -0.00005 154 3PX -0.00014 -0.00001 -0.00025 -0.00001 -0.00002 155 3PY -0.00061 0.00008 -0.00045 0.00000 0.00002 156 3PZ -0.00006 0.00001 0.00001 -0.00008 -0.00026 157 4XX -0.00003 0.00002 0.00001 0.00000 0.00000 158 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 159 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 -0.00001 -0.00003 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 162 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 16 17 18 19 20 16 2 C 1S 2.05267 17 2S -0.06338 0.32976 18 2PX 0.00012 -0.00052 0.42104 19 2PY -0.00152 -0.00281 0.00217 0.42752 20 2PZ 0.00004 -0.00069 -0.00025 0.00099 0.32635 21 3S -0.17213 0.26424 -0.01611 -0.00177 0.00181 22 3PX 0.00151 0.00242 0.12001 0.00848 -0.00213 23 3PY -0.00061 0.02119 0.01120 0.13272 -0.00206 24 3PZ -0.00013 -0.00009 0.00023 -0.00028 0.21603 25 4XX -0.01670 -0.00369 -0.00949 -0.00926 -0.00011 26 4YY -0.02062 0.00306 0.01109 0.01691 0.00016 27 4ZZ -0.01111 -0.01630 0.00002 -0.00057 -0.00006 28 4XY -0.00117 0.00195 -0.01289 0.01244 0.00007 29 4XZ -0.00001 0.00000 -0.00002 0.00011 -0.00175 30 4YZ -0.00006 0.00015 0.00008 0.00028 -0.00790 31 3 C 1S -0.00387 0.00955 0.00600 -0.01497 0.00028 32 2S 0.01014 -0.02209 -0.01878 0.03900 -0.00032 33 2PX -0.00148 0.00316 0.00009 0.00108 -0.00127 34 2PY 0.01292 -0.03545 -0.02240 0.04708 0.00045 35 2PZ 0.00001 0.00046 0.00004 0.00020 -0.01082 36 3S -0.00468 -0.01000 0.01820 0.05634 -0.00236 37 3PX 0.01006 -0.01704 -0.01203 0.05778 0.00365 38 3PY -0.00704 0.00441 0.05458 0.00381 0.01105 39 3PZ -0.00047 0.00127 0.00124 -0.00175 -0.01319 40 4XX 0.00035 -0.00043 -0.00113 0.00109 -0.00012 41 4YY -0.00120 0.00254 0.00484 -0.00645 0.00003 42 4ZZ 0.00014 -0.00005 -0.00060 0.00058 0.00017 43 4XY 0.00183 -0.00397 -0.00596 0.00645 0.00011 44 4XZ 0.00003 -0.00001 -0.00005 0.00001 0.00542 45 4YZ -0.00002 -0.00002 0.00005 -0.00013 0.01050 46 4 H 1S -0.06091 0.11634 0.06275 0.26222 0.00179 47 2S -0.01504 0.02915 0.05298 0.22512 0.00224 48 5 C 1S 0.01693 -0.03464 0.07604 0.02311 0.00012 49 2S -0.03478 0.06158 -0.16228 -0.04393 -0.00038 50 2PX -0.07697 0.15530 -0.29353 -0.08762 -0.00016 51 2PY -0.02242 0.04981 -0.09422 -0.01040 -0.00133 52 2PZ -0.00003 -0.00007 0.00010 -0.00143 0.21488 53 3S 0.01408 0.00885 -0.05716 -0.06346 -0.00018 54 3PX -0.00570 0.02959 -0.07505 -0.00654 -0.00138 55 3PY -0.00766 0.00834 -0.07906 0.01782 -0.00196 56 3PZ 0.00001 -0.00008 -0.00026 -0.00095 0.13796 57 4XX -0.00587 0.01048 -0.00277 -0.00833 -0.00011 58 4YY 0.00235 -0.00615 0.00987 0.00914 0.00003 59 4ZZ 0.00178 -0.00419 0.00519 0.00245 0.00005 60 4XY -0.00283 0.00524 -0.00545 0.00984 -0.00001 61 4XZ -0.00001 0.00000 -0.00007 0.00000 0.01215 62 4YZ 0.00001 -0.00003 0.00003 0.00004 0.00290 63 6 C 1S -0.00269 0.00472 -0.00100 -0.00706 0.00001 64 2S 0.00448 -0.00937 0.00306 0.01278 0.00024 65 2PX 0.00243 -0.00403 -0.02175 0.01151 0.00006 66 2PY 0.00845 -0.02017 0.01145 0.02400 0.00073 67 2PZ 0.00002 0.00002 -0.00014 0.00085 -0.12626 68 3S 0.01938 -0.03117 -0.01951 0.08284 0.00249 69 3PX 0.00338 -0.00385 0.01711 0.00388 0.00563 70 3PY 0.01646 -0.02795 -0.00555 0.04314 -0.00077 71 3PZ 0.00012 -0.00023 -0.00032 0.00119 -0.10628 72 4XX -0.00012 0.00035 -0.00109 0.00049 0.00019 73 4YY 0.00010 -0.00054 0.00071 0.00001 0.00007 74 4ZZ -0.00032 0.00044 0.00012 -0.00039 -0.00005 75 4XY 0.00012 -0.00029 -0.00142 0.00048 0.00002 76 4XZ 0.00000 0.00002 -0.00001 0.00001 0.00053 77 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00046 78 7 H 1S 0.01250 -0.02579 0.04530 -0.00702 -0.00015 79 2S 0.01418 -0.02508 0.08189 -0.01652 -0.00035 80 8 C 1S -0.00435 0.01086 -0.01443 -0.01114 -0.00004 81 2S 0.01118 -0.02556 0.03704 0.02881 0.00008 82 2PX 0.00429 -0.01439 0.00402 0.00660 0.00020 83 2PY 0.01132 -0.02935 0.03409 0.02678 0.00031 84 2PZ 0.00005 -0.00008 0.00021 0.00009 -0.01840 85 3S -0.00405 -0.01091 0.02797 0.05038 0.00258 86 3PX -0.01202 0.01822 -0.03076 -0.04347 -0.00059 87 3PY -0.00209 -0.00474 -0.05946 0.05150 -0.00333 88 3PZ 0.00002 -0.00010 -0.00004 0.00034 -0.01967 89 4XX -0.00122 0.00311 -0.00539 -0.00275 0.00004 90 4YY 0.00017 -0.00033 -0.00105 -0.00092 -0.00012 91 4ZZ 0.00015 -0.00005 0.00046 0.00053 0.00010 92 4XY -0.00216 0.00457 -0.01038 -0.00450 0.00001 93 4XZ -0.00001 0.00001 -0.00005 -0.00003 -0.00010 94 4YZ 0.00000 -0.00002 0.00003 -0.00008 0.01260 95 9 H 1S 0.01248 -0.02713 -0.04315 0.01318 -0.00033 96 2S 0.01658 -0.03066 -0.09034 0.02505 -0.00127 97 10 N 1S 0.00203 -0.00458 -0.00688 0.00777 -0.00099 98 2S -0.00431 0.00956 0.01420 -0.01485 0.00237 99 2PX 0.00344 -0.01101 -0.00955 0.01637 -0.00003 100 2PY -0.00818 0.01942 0.02373 -0.02421 -0.00232 101 2PZ -0.00089 0.00379 0.00398 -0.00357 -0.01534 102 3S -0.01485 0.03124 0.05895 -0.07203 0.00396 103 3PX 0.00491 -0.01175 -0.01880 0.02353 -0.00696 104 3PY -0.00558 0.01424 0.01299 -0.02749 -0.00596 105 3PZ -0.00130 0.00438 0.00639 -0.00551 -0.01264 106 4XX -0.00026 0.00049 0.00051 -0.00049 0.00034 107 4YY 0.00099 -0.00220 -0.00306 0.00352 0.00020 108 4ZZ 0.00009 -0.00029 -0.00028 0.00079 -0.00066 109 4XY -0.00009 0.00002 0.00000 -0.00026 -0.00010 110 4XZ 0.00005 -0.00017 -0.00007 0.00014 0.00149 111 4YZ -0.00022 0.00059 0.00049 -0.00073 0.00010 112 11 H 1S -0.00158 0.00232 0.00405 -0.00374 0.00041 113 2S -0.00008 -0.00011 -0.00431 -0.00192 0.00901 114 12 H 1S 0.00388 -0.00856 -0.01137 0.01177 -0.00110 115 2S 0.00442 -0.01004 -0.01743 0.01940 -0.00536 116 13 H 1S -0.00195 0.00493 -0.00134 -0.00620 0.00030 117 2S 0.00305 -0.00469 0.00135 0.00655 0.00053 118 14 N 1S 0.00191 -0.00573 0.00958 0.00499 0.00005 119 2S -0.00414 0.01246 -0.02098 -0.00900 0.00006 120 2PX -0.00922 0.02245 -0.03805 -0.01664 -0.00014 121 2PY -0.00395 0.01013 -0.01690 -0.00454 -0.00007 122 2PZ 0.00001 0.00001 0.00011 0.00021 -0.01489 123 3S -0.01650 0.03784 -0.08253 -0.05089 -0.00171 124 3PX -0.00777 0.01755 -0.04691 -0.01766 -0.00093 125 3PY 0.00153 0.00011 0.03173 -0.01716 0.00018 126 3PZ 0.00001 0.00004 0.00011 0.00019 -0.01367 127 4XX 0.00029 -0.00029 0.00173 0.00052 -0.00006 128 4YY 0.00053 -0.00187 0.00198 0.00200 0.00005 129 4ZZ 0.00004 -0.00028 0.00021 0.00076 0.00008 130 4XY 0.00004 -0.00013 0.00021 0.00096 0.00001 131 4XZ 0.00001 -0.00001 0.00003 0.00002 -0.00214 132 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00061 133 15 O 1S -0.00029 0.00068 -0.00147 -0.00102 -0.00004 134 2S 0.00056 -0.00155 0.00047 0.00350 0.00004 135 2PX 0.00662 -0.01415 0.01987 0.00855 0.00030 136 2PY 0.00215 -0.00620 0.01016 0.00437 0.00012 137 2PZ -0.00003 0.00005 -0.00016 -0.00017 0.02158 138 3S 0.00391 -0.00629 0.03466 0.00026 0.00048 139 3PX 0.00585 -0.01276 0.02225 0.00916 0.00044 140 3PY 0.00269 -0.00604 0.01958 0.00235 0.00021 141 3PZ -0.00003 0.00003 -0.00025 -0.00014 0.01688 142 4XX -0.00018 0.00022 -0.00147 0.00013 -0.00003 143 4YY 0.00012 -0.00023 0.00024 0.00007 -0.00002 144 4ZZ -0.00011 0.00003 -0.00118 0.00028 -0.00002 145 4XY 0.00011 -0.00013 0.00049 -0.00011 0.00002 146 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00058 147 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00051 148 16 O 1S 0.00040 -0.00077 0.00196 -0.00003 0.00000 149 2S -0.00085 0.00170 -0.00265 -0.00035 0.00003 150 2PX -0.00134 -0.00004 -0.00552 -0.00101 0.00009 151 2PY -0.00506 0.00635 -0.01675 -0.00380 0.00009 152 2PZ -0.00003 0.00005 -0.00020 -0.00006 0.00191 153 3S -0.00253 0.00447 -0.02774 0.00780 -0.00019 154 3PX -0.00051 -0.00127 -0.00729 0.00412 0.00010 155 3PY -0.00284 0.00341 -0.00575 -0.00390 0.00010 156 3PZ -0.00002 0.00003 -0.00017 -0.00008 0.00566 157 4XX -0.00030 0.00047 -0.00100 -0.00023 0.00003 158 4YY 0.00038 -0.00072 0.00205 0.00004 0.00001 159 4ZZ -0.00016 0.00001 0.00021 -0.00018 0.00002 160 4XY 0.00016 -0.00042 0.00136 -0.00017 -0.00002 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 162 4YZ 0.00000 0.00000 0.00001 0.00000 0.00028 21 22 23 24 25 21 3S 0.24851 22 3PX -0.01416 0.05052 23 3PY 0.01435 0.00295 0.04630 24 3PZ 0.00181 -0.00147 -0.00175 0.14426 25 4XX -0.00421 -0.00206 -0.00298 -0.00008 0.00119 26 4YY 0.00499 0.00274 0.00503 0.00009 -0.00090 27 4ZZ -0.01212 -0.00006 -0.00115 -0.00006 0.00030 28 4XY 0.00345 -0.00330 0.00343 0.00001 -0.00014 29 4XZ -0.00020 -0.00006 0.00009 -0.00109 0.00000 30 4YZ 0.00015 0.00007 0.00012 -0.00504 -0.00001 31 3 C 1S -0.00768 0.00839 0.00265 0.00042 0.00127 32 2S -0.01084 -0.01564 0.00980 -0.00051 -0.00257 33 2PX 0.03854 0.02576 -0.01347 -0.00164 -0.00130 34 2PY -0.01934 -0.02595 -0.00343 0.00010 -0.00546 35 2PZ -0.00808 -0.00044 0.00403 -0.02037 0.00001 36 3S -0.01263 0.00066 0.01439 -0.00189 -0.00482 37 3PX -0.00360 -0.00897 0.01707 0.00212 -0.00052 38 3PY 0.02014 0.00405 -0.00029 0.00781 -0.00277 39 3PZ -0.00269 0.00084 0.00167 -0.01594 0.00004 40 4XX -0.00081 0.00077 0.00019 -0.00008 0.00028 41 4YY 0.00237 0.00091 -0.00184 0.00008 -0.00009 42 4ZZ -0.00041 -0.00013 0.00023 0.00014 0.00007 43 4XY -0.00513 -0.00339 0.00237 0.00003 0.00021 44 4XZ -0.00020 -0.00023 0.00009 0.00387 0.00000 45 4YZ 0.00021 0.00002 -0.00024 0.00720 0.00000 46 4 H 1S 0.09910 0.02180 0.08896 0.00084 -0.00920 47 2S 0.02986 0.01736 0.06939 0.00118 -0.00804 48 5 C 1S 0.00656 0.00988 -0.00092 0.00007 -0.00599 49 2S 0.02203 -0.03224 -0.01504 -0.00033 0.01035 50 2PX 0.17024 -0.08927 -0.02747 0.00000 0.00264 51 2PY 0.00391 -0.02570 0.00811 -0.00092 0.00644 52 2PZ 0.00405 0.00007 -0.00243 0.13823 -0.00003 53 3S -0.03209 0.00009 -0.01445 -0.00022 0.00986 54 3PX 0.02078 -0.00760 -0.00466 -0.00123 0.00100 55 3PY -0.02262 -0.00347 0.00171 -0.00150 0.00359 56 3PZ 0.00271 0.00000 -0.00160 0.08912 -0.00001 57 4XX 0.00787 -0.00138 -0.00139 -0.00004 0.00025 58 4YY -0.00558 0.00367 0.00224 0.00000 -0.00032 59 4ZZ -0.00228 0.00105 0.00075 0.00003 -0.00041 60 4XY 0.00742 -0.00246 0.00330 -0.00002 -0.00050 61 4XZ 0.00008 -0.00011 -0.00008 0.00811 0.00000 62 4YZ -0.00009 -0.00009 -0.00001 0.00240 0.00000 63 6 C 1S 0.01821 0.00063 -0.00931 -0.00005 -0.00031 64 2S -0.02053 -0.00291 0.01062 0.00032 0.00079 65 2PX -0.02046 -0.03063 0.01731 0.00034 0.00143 66 2PY -0.03175 0.01399 -0.00630 0.00055 0.00022 67 2PZ -0.00346 0.00230 0.00229 -0.09787 0.00004 68 3S -0.04115 -0.00966 0.02972 0.00106 0.00198 69 3PX 0.00604 -0.01896 0.01171 0.00421 0.00074 70 3PY -0.03604 0.00859 0.00510 -0.00091 -0.00006 71 3PZ -0.00296 0.00140 0.00188 -0.07885 0.00003 72 4XX -0.00056 -0.00006 0.00041 0.00012 0.00004 73 4YY 0.00115 -0.00001 -0.00033 0.00006 -0.00018 74 4ZZ 0.00086 0.00013 -0.00030 -0.00004 -0.00001 75 4XY -0.00025 -0.00225 0.00075 0.00003 -0.00013 76 4XZ -0.00031 -0.00009 0.00015 0.00019 0.00000 77 4YZ -0.00002 0.00006 0.00001 -0.00019 0.00000 78 7 H 1S -0.06593 0.02083 0.00194 -0.00014 0.00559 79 2S -0.04272 0.02014 -0.00006 -0.00021 0.00225 80 8 C 1S -0.00093 -0.01057 0.00594 0.00005 0.00038 81 2S -0.02178 0.02723 -0.00102 -0.00010 -0.00085 82 2PX -0.00940 0.01825 -0.01310 0.00002 0.00033 83 2PY -0.01529 0.00349 0.00505 0.00031 -0.00077 84 2PZ 0.00188 0.00246 -0.00004 -0.02477 -0.00003 85 3S -0.01529 0.02764 0.00761 0.00188 -0.00123 86 3PX 0.03090 -0.01622 -0.01545 0.00008 0.00050 87 3PY -0.01282 -0.00252 0.00567 -0.00267 -0.00011 88 3PZ 0.00145 0.00174 -0.00023 -0.02018 -0.00003 89 4XX 0.00310 -0.00328 0.00004 0.00005 0.00006 90 4YY -0.00126 0.00053 -0.00034 -0.00009 0.00026 91 4ZZ 0.00003 -0.00021 0.00035 0.00006 -0.00005 92 4XY 0.00517 -0.00355 -0.00102 0.00002 0.00013 93 4XZ -0.00006 0.00004 0.00002 -0.00032 0.00000 94 4YZ 0.00023 -0.00006 -0.00016 0.00856 0.00000 95 9 H 1S -0.05043 -0.00369 0.00648 -0.00070 0.00930 96 2S -0.04614 -0.01888 0.00961 -0.00118 0.00831 97 10 N 1S -0.01399 -0.00759 0.00501 -0.00130 0.00005 98 2S 0.02739 0.01593 -0.00935 0.00303 -0.00004 99 2PX -0.00939 -0.01559 -0.00359 -0.00032 -0.00038 100 2PY 0.04025 0.02726 -0.01417 -0.00261 0.00057 101 2PZ -0.00344 0.00109 0.00393 -0.01916 -0.00007 102 3S 0.05218 0.03367 -0.02775 0.00494 -0.00022 103 3PX -0.01133 -0.01165 0.00185 -0.00446 -0.00042 104 3PY 0.02502 0.01600 -0.01208 -0.00506 0.00043 105 3PZ -0.00096 0.00262 0.00225 -0.01418 -0.00011 106 4XX 0.00040 -0.00018 0.00015 0.00035 0.00012 107 4YY -0.00125 -0.00107 0.00051 0.00026 -0.00014 108 4ZZ -0.00132 -0.00060 0.00057 -0.00080 -0.00001 109 4XY -0.00046 -0.00028 -0.00007 -0.00009 0.00005 110 4XZ 0.00048 -0.00023 -0.00056 0.00132 -0.00001 111 4YZ 0.00111 0.00080 -0.00046 -0.00026 0.00003 112 11 H 1S 0.00892 0.00088 -0.00615 -0.00093 0.00028 113 2S -0.00164 -0.00439 -0.00109 0.00563 0.00091 114 12 H 1S -0.01355 -0.00916 0.00660 -0.00098 -0.00054 115 2S -0.01164 -0.01098 0.00689 -0.00387 -0.00072 116 13 H 1S 0.01255 -0.00509 0.00488 0.00023 -0.00066 117 2S 0.00136 0.00291 0.00305 0.00032 -0.00154 118 14 N 1S -0.01164 0.00555 0.00067 0.00002 -0.00001 119 2S 0.02380 -0.01136 -0.00045 0.00005 0.00009 120 2PX 0.02640 -0.03419 0.01159 0.00008 0.00026 121 2PY -0.00021 0.01499 -0.00940 -0.00021 -0.00001 122 2PZ -0.00007 -0.00021 0.00017 -0.01341 -0.00001 123 3S 0.04730 -0.03645 -0.01396 -0.00092 0.00114 124 3PX 0.01995 -0.01968 -0.00140 -0.00054 0.00051 125 3PY 0.01327 -0.00537 -0.00155 0.00041 -0.00069 126 3PZ -0.00012 -0.00005 0.00019 -0.01062 0.00000 127 4XX -0.00561 0.00524 -0.00057 -0.00007 0.00000 128 4YY 0.00314 -0.00339 0.00134 0.00004 -0.00009 129 4ZZ -0.00074 0.00017 0.00021 0.00005 0.00002 130 4XY 0.00335 -0.00482 0.00104 0.00003 -0.00003 131 4XZ 0.00006 0.00016 0.00000 -0.00161 0.00000 132 4YZ 0.00015 0.00005 0.00001 -0.00157 0.00000 133 15 O 1S 0.00337 -0.00025 -0.00253 -0.00004 0.00011 134 2S -0.00812 -0.00223 0.00737 0.00006 -0.00023 135 2PX -0.04449 0.04872 -0.00007 0.00007 -0.00037 136 2PY 0.03508 -0.03516 0.00613 0.00032 -0.00019 137 2PZ -0.00201 -0.00066 -0.00028 0.02534 0.00000 138 3S -0.01410 0.00578 0.00897 0.00053 -0.00085 139 3PX -0.03355 0.03682 0.00021 0.00020 -0.00035 140 3PY 0.02236 -0.02097 0.00460 0.00036 -0.00039 141 3PZ -0.00146 -0.00047 -0.00023 0.01943 0.00001 142 4XX -0.00071 0.00080 -0.00017 -0.00004 0.00001 143 4YY 0.00264 -0.00234 0.00019 0.00000 0.00000 144 4ZZ 0.00017 -0.00023 -0.00020 -0.00002 0.00001 145 4XY -0.00084 0.00073 0.00049 0.00002 -0.00001 146 4XZ -0.00002 0.00001 0.00000 -0.00032 0.00000 147 4YZ -0.00009 -0.00003 -0.00001 0.00072 0.00000 148 16 O 1S 0.00065 0.00181 -0.00372 -0.00002 0.00012 149 2S -0.00501 0.00186 0.00613 0.00005 -0.00047 150 2PX 0.05738 -0.03021 -0.00655 0.00007 -0.00023 151 2PY 0.07641 -0.08173 0.01733 0.00045 -0.00032 152 2PZ 0.00006 -0.00081 0.00029 -0.00802 0.00002 153 3S -0.00769 -0.00637 0.01290 -0.00015 -0.00001 154 3PX 0.03627 -0.02118 -0.00225 0.00005 -0.00003 155 3PY 0.05223 -0.05265 0.00966 0.00033 -0.00029 156 3PZ 0.00010 -0.00059 0.00015 -0.00257 0.00002 157 4XX 0.00383 -0.00227 -0.00023 0.00002 -0.00002 158 4YY -0.00337 0.00388 -0.00102 -0.00001 -0.00001 159 4ZZ 0.00008 -0.00005 -0.00002 0.00001 -0.00003 160 4XY -0.00009 -0.00144 0.00081 0.00000 0.00001 161 4XZ 0.00003 -0.00002 0.00001 -0.00044 0.00000 162 4YZ 0.00001 0.00004 -0.00001 0.00050 0.00000 26 27 28 29 30 26 4YY 0.00170 27 4ZZ -0.00010 0.00094 28 4XY 0.00033 -0.00013 0.00123 29 4XZ 0.00000 -0.00001 0.00000 0.00079 30 4YZ 0.00002 0.00000 0.00001 -0.00014 0.00029 31 3 C 1S -0.00223 -0.00006 0.00024 0.00005 -0.00004 32 2S 0.00497 0.00048 -0.00021 -0.00027 0.00015 33 2PX 0.00177 0.00016 -0.00010 -0.00015 0.00005 34 2PY 0.01106 -0.00053 -0.00205 0.00003 0.00013 35 2PZ -0.00002 0.00003 -0.00002 0.00981 -0.00459 36 3S 0.00691 0.00005 -0.00077 0.00055 -0.00010 37 3PX 0.00187 0.00064 0.00200 0.00102 -0.00037 38 3PY 0.00384 -0.00062 -0.00082 -0.00071 0.00012 39 3PZ -0.00014 0.00000 -0.00004 0.00637 -0.00262 40 4XX -0.00042 0.00005 0.00017 0.00000 0.00000 41 4YY 0.00017 -0.00015 -0.00046 -0.00002 0.00001 42 4ZZ -0.00015 0.00002 0.00009 0.00003 -0.00001 43 4XY 0.00011 0.00010 0.00022 -0.00002 0.00001 44 4XZ 0.00001 0.00001 0.00001 -0.00027 0.00012 45 4YZ 0.00000 -0.00001 -0.00001 0.00059 -0.00044 46 4 H 1S 0.01486 -0.00609 0.00726 0.00006 0.00021 47 2S 0.01313 -0.00216 0.00640 0.00008 0.00015 48 5 C 1S 0.00242 0.00183 -0.00278 0.00000 0.00001 49 2S -0.00603 -0.00424 0.00574 0.00001 -0.00002 50 2PX -0.00739 -0.00675 0.01044 0.00000 -0.00004 51 2PY -0.00924 -0.00112 -0.00914 0.00000 -0.00002 52 2PZ -0.00001 0.00004 0.00002 -0.01333 -0.00309 53 3S -0.00687 -0.00136 0.00247 0.00002 -0.00008 54 3PX -0.00259 -0.00114 0.00219 0.00000 0.00000 55 3PY -0.00380 0.00002 -0.00223 0.00000 0.00002 56 3PZ -0.00002 0.00005 0.00005 -0.00966 -0.00138 57 4XX -0.00046 -0.00042 -0.00049 0.00000 0.00000 58 4YY 0.00069 0.00022 0.00021 0.00000 0.00001 59 4ZZ 0.00020 0.00028 -0.00022 0.00000 0.00000 60 4XY 0.00058 -0.00024 0.00090 0.00001 0.00001 61 4XZ 0.00001 0.00000 0.00001 0.00003 -0.00031 62 4YZ 0.00000 0.00000 0.00000 0.00040 -0.00004 63 6 C 1S 0.00034 -0.00033 0.00012 -0.00001 0.00000 64 2S -0.00109 0.00038 -0.00044 -0.00004 0.00001 65 2PX -0.00128 0.00026 0.00265 0.00001 0.00000 66 2PY 0.00038 -0.00004 -0.00066 -0.00003 0.00002 67 2PZ -0.00002 -0.00006 -0.00003 0.00300 -0.00164 68 3S -0.00105 0.00121 -0.00042 0.00052 -0.00020 69 3PX -0.00073 0.00027 0.00237 0.00016 -0.00015 70 3PY 0.00128 0.00068 -0.00008 0.00038 -0.00009 71 3PZ 0.00001 -0.00004 -0.00002 0.00296 -0.00072 72 4XX -0.00012 0.00003 -0.00011 -0.00001 0.00000 73 4YY 0.00037 -0.00004 0.00024 0.00000 0.00000 74 4ZZ -0.00001 0.00000 0.00000 -0.00001 0.00000 75 4XY 0.00022 0.00000 -0.00005 0.00001 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00063 -0.00017 77 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00011 78 7 H 1S -0.00340 0.00094 -0.00744 -0.00005 -0.00002 79 2S -0.00184 0.00112 -0.00786 -0.00003 -0.00002 80 8 C 1S -0.00153 -0.00001 -0.00185 -0.00001 -0.00001 81 2S 0.00373 0.00030 0.00398 0.00003 0.00003 82 2PX 0.00153 -0.00085 0.00313 -0.00003 0.00001 83 2PY 0.00635 -0.00019 0.00925 0.00014 0.00004 84 2PZ 0.00005 0.00001 0.00011 -0.01135 -0.00018 85 3S 0.00316 0.00026 0.00408 -0.00026 0.00006 86 3PX -0.00104 -0.00100 0.00199 -0.00003 0.00001 87 3PY 0.00198 -0.00022 0.00240 0.00010 0.00008 88 3PZ 0.00004 0.00000 0.00005 -0.00727 0.00021 89 4XX -0.00041 -0.00003 -0.00024 0.00000 0.00000 90 4YY -0.00003 -0.00005 0.00012 0.00001 0.00000 91 4ZZ -0.00005 0.00004 -0.00015 -0.00001 0.00000 92 4XY -0.00027 -0.00017 0.00040 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00015 94 4YZ 0.00000 0.00000 0.00001 -0.00059 -0.00009 95 9 H 1S -0.00667 0.00067 0.00002 -0.00005 0.00000 96 2S -0.00728 0.00121 0.00303 0.00022 -0.00009 97 10 N 1S 0.00043 0.00008 0.00019 -0.00051 0.00022 98 2S -0.00095 -0.00014 -0.00043 0.00122 -0.00052 99 2PX 0.00193 -0.00051 -0.00003 0.00074 -0.00020 100 2PY -0.00230 -0.00008 -0.00013 -0.00064 0.00024 101 2PZ -0.00024 0.00032 0.00012 -0.00689 0.00301 102 3S -0.00220 -0.00101 -0.00241 0.00204 -0.00095 103 3PX 0.00153 -0.00004 0.00040 0.00112 -0.00025 104 3PY -0.00168 -0.00018 -0.00034 -0.00114 0.00046 105 3PZ -0.00026 0.00025 -0.00001 -0.00684 0.00306 106 4XX -0.00019 0.00000 0.00004 0.00004 -0.00002 107 4YY 0.00033 0.00004 0.00005 0.00005 -0.00002 108 4ZZ 0.00003 0.00002 0.00001 -0.00022 0.00010 109 4XY -0.00005 -0.00002 -0.00001 0.00003 0.00000 110 4XZ 0.00005 -0.00003 -0.00001 -0.00022 0.00008 111 4YZ -0.00008 0.00000 0.00000 0.00024 -0.00011 112 11 H 1S -0.00030 -0.00026 -0.00008 -0.00097 0.00043 113 2S -0.00089 -0.00008 0.00024 -0.00095 0.00026 114 12 H 1S 0.00125 0.00017 0.00013 -0.00090 0.00040 115 2S 0.00177 0.00016 0.00052 -0.00114 0.00053 116 13 H 1S 0.00081 0.00006 0.00041 0.00001 0.00000 117 2S 0.00267 0.00012 0.00131 0.00024 -0.00006 118 14 N 1S 0.00052 -0.00026 0.00029 0.00000 0.00000 119 2S -0.00120 0.00065 -0.00067 -0.00001 -0.00001 120 2PX -0.00296 -0.00014 -0.00168 -0.00001 -0.00002 121 2PY -0.00091 0.00007 -0.00092 -0.00001 0.00000 122 2PZ 0.00001 0.00000 0.00002 -0.00041 0.00064 123 3S -0.00383 -0.00031 -0.00067 0.00005 -0.00001 124 3PX -0.00180 -0.00044 -0.00022 0.00007 -0.00001 125 3PY 0.00050 0.00006 0.00030 0.00001 -0.00001 126 3PZ 0.00000 0.00001 0.00001 -0.00032 0.00062 127 4XX -0.00006 0.00009 -0.00025 -0.00001 0.00000 128 4YY 0.00027 -0.00004 0.00034 0.00000 0.00000 129 4ZZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 130 4XY 0.00006 0.00001 0.00008 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 -0.00063 0.00004 132 4YZ 0.00000 0.00000 0.00000 -0.00019 0.00002 133 15 O 1S -0.00010 0.00003 -0.00009 0.00000 0.00000 134 2S 0.00023 0.00001 0.00031 -0.00001 0.00000 135 2PX 0.00179 0.00020 0.00171 0.00003 0.00002 136 2PY 0.00112 0.00003 0.00130 0.00003 0.00000 137 2PZ -0.00003 -0.00001 -0.00004 0.00289 -0.00037 138 3S 0.00101 0.00004 0.00038 0.00002 -0.00001 139 3PX 0.00158 0.00019 0.00132 0.00002 0.00001 140 3PY 0.00108 0.00001 0.00086 0.00004 0.00000 141 3PZ -0.00002 -0.00001 -0.00003 0.00225 -0.00039 142 4XX -0.00004 -0.00001 -0.00002 0.00000 0.00000 143 4YY 0.00005 0.00002 0.00006 0.00000 0.00000 144 4ZZ -0.00001 -0.00001 0.00003 0.00000 0.00000 145 4XY -0.00001 0.00002 0.00002 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 148 16 O 1S 0.00005 0.00008 -0.00008 0.00000 0.00000 149 2S 0.00007 -0.00002 0.00029 -0.00001 0.00000 150 2PX 0.00068 -0.00048 0.00117 -0.00001 0.00001 151 2PY -0.00042 -0.00110 0.00114 0.00001 -0.00001 152 2PZ -0.00002 -0.00001 -0.00004 0.00416 -0.00017 153 3S -0.00059 -0.00038 0.00011 0.00002 0.00000 154 3PX 0.00044 -0.00041 0.00081 0.00000 0.00001 155 3PY -0.00012 -0.00065 0.00086 -0.00001 0.00000 156 3PZ -0.00001 -0.00001 -0.00003 0.00299 -0.00025 157 4XX -0.00002 -0.00001 0.00003 0.00000 0.00000 158 4YY 0.00011 0.00006 0.00002 0.00000 0.00000 159 4ZZ 0.00002 -0.00001 0.00006 0.00000 0.00000 160 4XY -0.00001 -0.00002 -0.00003 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00006 0.00001 162 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 31 32 33 34 35 31 3 C 1S 2.05109 32 2S -0.06592 0.34499 33 2PX 0.00830 -0.01367 0.41386 34 2PY -0.00820 0.01602 0.03045 0.42146 35 2PZ -0.00197 0.00005 0.00396 -0.00290 0.33434 36 3S -0.15168 0.23109 -0.07271 0.05729 0.01130 37 3PX 0.02592 -0.02218 0.05485 0.03290 0.01476 38 3PY -0.02249 0.02081 0.02475 0.03789 -0.01331 39 3PZ -0.00388 0.00579 0.01077 -0.01041 0.19016 40 4XX -0.01667 -0.00333 -0.00785 -0.01273 -0.00078 41 4YY -0.01656 -0.00358 0.01019 0.00990 -0.00058 42 4ZZ -0.01040 -0.01779 -0.00205 0.00234 -0.00028 43 4XY -0.00011 -0.00043 -0.01529 0.01200 0.00007 44 4XZ -0.00012 0.00028 -0.00032 0.00031 -0.00386 45 4YZ 0.00006 -0.00014 0.00031 -0.00020 0.00295 46 4 H 1S -0.00879 0.02053 0.00669 0.03424 -0.00005 47 2S -0.01367 0.02843 0.00854 0.06425 -0.00112 48 5 C 1S -0.00299 0.00499 -0.00388 0.00646 -0.00008 49 2S 0.00464 -0.00982 0.00878 -0.01138 0.00009 50 2PX 0.00735 -0.01525 0.00228 -0.02728 -0.00007 51 2PY -0.00441 0.01117 -0.02572 -0.00340 0.00067 52 2PZ -0.00055 0.00347 0.00156 -0.00099 -0.12684 53 3S 0.02172 -0.02748 0.01411 -0.08110 0.00226 54 3PX 0.01295 -0.01626 0.01736 -0.01495 0.00338 55 3PY -0.00823 0.01169 -0.00830 0.02119 -0.00091 56 3PZ -0.00074 0.00343 0.00191 -0.00121 -0.10321 57 4XX 0.00019 -0.00048 -0.00102 -0.00181 0.00003 58 4YY -0.00021 0.00031 0.00105 0.00122 0.00003 59 4ZZ -0.00047 0.00058 0.00003 0.00054 -0.00003 60 4XY -0.00031 0.00103 -0.00032 0.00044 -0.00003 61 4XZ 0.00001 -0.00004 -0.00004 0.00001 0.00058 62 4YZ -0.00001 0.00001 0.00001 -0.00002 0.00027 63 6 C 1S 0.01710 -0.03545 0.07471 0.02612 0.00013 64 2S -0.03584 0.06387 -0.15203 -0.05956 -0.00203 65 2PX -0.07703 0.16097 -0.29054 -0.10676 -0.00104 66 2PY -0.02256 0.04265 -0.09200 -0.01176 -0.00151 67 2PZ 0.00061 -0.00445 -0.00078 0.00077 0.20977 68 3S 0.01877 0.00855 -0.11114 -0.00821 0.01162 69 3PX -0.00809 0.03010 -0.09841 -0.08745 -0.00253 70 3PY 0.01045 0.00257 -0.00853 0.04606 0.00784 71 3PZ 0.00128 -0.00492 -0.00337 0.00218 0.14307 72 4XX -0.00532 0.00955 -0.00348 -0.00544 0.00015 73 4YY 0.00194 -0.00504 0.00814 0.00868 -0.00026 74 4ZZ 0.00166 -0.00425 0.00625 0.00137 -0.00003 75 4XY -0.00339 0.00724 -0.00827 0.00698 -0.00016 76 4XZ -0.00007 0.00001 0.00005 -0.00018 0.01190 77 4YZ 0.00005 -0.00017 -0.00006 0.00008 0.00385 78 7 H 1S -0.00104 0.00260 -0.00590 0.00234 0.00013 79 2S 0.00348 -0.00504 0.00191 -0.00096 0.00127 80 8 C 1S -0.00449 0.01119 -0.01690 -0.00186 -0.00012 81 2S 0.01098 -0.02446 0.04305 0.00354 0.00087 82 2PX 0.01100 -0.03046 0.02941 -0.00145 0.00008 83 2PY -0.00904 0.02129 -0.02589 -0.00114 -0.00039 84 2PZ 0.00028 -0.00017 -0.00040 0.00124 -0.01761 85 3S -0.00603 -0.01365 0.04796 -0.03702 -0.00815 86 3PX -0.00846 0.00306 -0.04417 -0.01652 -0.00569 87 3PY -0.00393 0.01126 -0.00421 0.07661 0.00331 88 3PZ 0.00039 -0.00048 -0.00012 0.00198 -0.02266 89 4XX -0.00254 0.00562 -0.01224 -0.00363 -0.00015 90 4YY 0.00138 -0.00280 0.00611 0.00156 0.00013 91 4ZZ 0.00001 0.00028 0.00057 -0.00023 -0.00001 92 4XY 0.00001 0.00030 0.00095 -0.00028 0.00001 93 4XZ 0.00003 -0.00017 0.00002 0.00002 0.00655 94 4YZ -0.00005 0.00027 0.00014 -0.00010 -0.01040 95 9 H 1S 0.01190 -0.02596 -0.02450 -0.04603 -0.00107 96 2S 0.01896 -0.03315 -0.06378 -0.07728 0.00037 97 10 N 1S 0.01258 -0.02173 -0.04734 0.04400 0.00861 98 2S -0.02241 0.03923 0.09899 -0.09116 -0.02006 99 2PX 0.05574 -0.11818 -0.17479 0.17155 -0.00139 100 2PY -0.05161 0.11001 0.17047 -0.14889 -0.00086 101 2PZ -0.00615 0.01313 0.02031 -0.01957 0.10925 102 3S -0.02124 0.02296 0.14499 -0.14558 -0.02606 103 3PX 0.02820 -0.05565 -0.09812 0.10907 -0.00176 104 3PY -0.02666 0.05230 0.10458 -0.08293 0.00034 105 3PZ -0.00726 0.01589 0.02463 -0.02298 0.05140 106 4XX -0.00244 0.00343 -0.00937 -0.00796 -0.00224 107 4YY -0.00173 0.00217 0.00635 0.01101 -0.00207 108 4ZZ 0.00261 -0.00428 -0.00446 0.00427 0.00509 109 4XY 0.00543 -0.00978 -0.00583 0.00392 0.00067 110 4XZ 0.00186 -0.00385 -0.00501 0.00512 -0.00876 111 4YZ -0.00175 0.00358 0.00509 -0.00418 0.00790 112 11 H 1S 0.01194 -0.02798 -0.04790 0.01718 0.00397 113 2S 0.00779 -0.01730 -0.06768 0.00351 -0.00520 114 12 H 1S 0.01168 -0.02778 -0.02062 0.04671 0.00448 115 2S 0.00745 -0.01653 -0.00839 0.06879 -0.00355 116 13 H 1S 0.01122 -0.02393 0.04263 0.02731 -0.00078 117 2S 0.01568 -0.02646 0.06445 0.06470 0.00125 118 14 N 1S 0.00185 -0.00534 0.01016 0.00195 0.00013 119 2S -0.00452 0.01258 -0.02126 -0.00783 -0.00020 120 2PX -0.00995 0.02426 -0.04161 -0.01361 -0.00048 121 2PY -0.00196 0.00455 -0.00918 -0.00082 -0.00011 122 2PZ -0.00001 0.00026 0.00035 0.00012 -0.01462 123 3S -0.01431 0.03163 -0.08654 0.00173 -0.00168 124 3PX -0.00329 0.01051 -0.02880 0.01217 0.00006 125 3PY -0.00565 0.00965 -0.03776 -0.02975 -0.00212 126 3PZ -0.00013 0.00049 0.00043 -0.00030 -0.01199 127 4XX 0.00038 -0.00088 0.00237 -0.00008 0.00008 128 4YY 0.00016 -0.00083 0.00201 0.00026 0.00005 129 4ZZ -0.00014 0.00003 0.00060 -0.00105 0.00002 130 4XY -0.00020 0.00108 -0.00064 0.00051 -0.00002 131 4XZ 0.00001 0.00001 -0.00004 0.00006 -0.00186 132 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00068 133 15 O 1S 0.00037 -0.00084 0.00186 0.00105 0.00003 134 2S -0.00098 0.00211 -0.00273 -0.00049 0.00009 135 2PX -0.00419 0.00407 -0.01464 -0.00285 -0.00006 136 2PY 0.00304 -0.00506 0.01116 0.00420 0.00007 137 2PZ -0.00005 0.00011 0.00015 -0.00041 0.00160 138 3S -0.00208 0.00447 -0.01954 -0.02186 -0.00122 139 3PX -0.00239 0.00164 -0.00857 -0.00582 -0.00021 140 3PY 0.00215 -0.00374 0.00424 -0.00320 -0.00032 141 3PZ 0.00001 -0.00009 0.00008 -0.00010 0.00503 142 4XX 0.00000 -0.00020 0.00091 0.00104 0.00007 143 4YY 0.00002 -0.00002 0.00014 0.00023 0.00002 144 4ZZ -0.00026 0.00015 0.00025 0.00057 0.00006 145 4XY -0.00045 0.00083 -0.00186 -0.00127 -0.00004 146 4XZ 0.00001 -0.00002 -0.00001 0.00002 0.00023 147 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00028 148 16 O 1S -0.00034 0.00071 -0.00150 -0.00014 -0.00002 149 2S 0.00044 -0.00123 0.00202 -0.00167 -0.00002 150 2PX 0.00694 -0.01604 0.02290 0.00703 0.00029 151 2PY 0.00192 -0.00294 0.00436 0.00035 -0.00001 152 2PZ -0.00003 -0.00037 -0.00027 -0.00032 0.02083 153 3S 0.00509 -0.00748 0.02449 0.01805 0.00109 154 3PX 0.00670 -0.01460 0.02712 0.00981 0.00055 155 3PY 0.00076 -0.00203 0.00069 -0.00483 -0.00028 156 3PZ 0.00000 -0.00033 -0.00023 -0.00018 0.01594 157 4XX -0.00011 0.00011 -0.00027 -0.00040 -0.00001 158 4YY -0.00011 0.00007 -0.00045 -0.00022 -0.00001 159 4ZZ -0.00025 0.00020 -0.00064 -0.00070 -0.00001 160 4XY -0.00023 0.00032 -0.00073 -0.00058 -0.00003 161 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00022 162 4YZ 0.00000 0.00002 0.00000 0.00000 -0.00067 36 37 38 39 40 36 3S 0.22025 37 3PX -0.03299 0.03912 38 3PY 0.00323 0.00883 0.03751 39 3PZ 0.00953 0.00971 -0.00870 0.11117 40 4XX -0.00241 -0.00181 -0.00087 -0.00039 0.00158 41 4YY -0.00310 0.00055 0.00176 -0.00042 -0.00097 42 4ZZ -0.01000 0.00168 -0.00129 -0.00051 0.00018 43 4XY 0.00064 0.00240 -0.00155 -0.00065 -0.00017 44 4XZ -0.00066 -0.00066 0.00143 -0.00339 -0.00004 45 4YZ 0.00063 0.00114 -0.00060 0.00275 0.00003 46 4 H 1S 0.04125 0.02838 0.01803 -0.00081 -0.00061 47 2S 0.04509 0.02823 0.01948 -0.00182 -0.00139 48 5 C 1S 0.02194 -0.00665 0.01238 0.00002 -0.00002 49 2S -0.02814 0.00588 -0.01868 0.00004 -0.00015 50 2PX -0.04210 -0.01678 -0.03068 0.00052 0.00178 51 2PY 0.02630 -0.01541 -0.04455 -0.00049 0.00204 52 2PZ -0.00853 -0.01295 0.01451 -0.08807 -0.00003 53 3S -0.05547 0.00783 -0.01873 0.00249 -0.00027 54 3PX -0.01524 -0.00974 -0.02182 0.00205 0.00166 55 3PY 0.03045 -0.01444 -0.03439 -0.00140 0.00165 56 3PZ -0.00665 -0.01049 0.01162 -0.07013 -0.00007 57 4XX -0.00010 -0.00171 -0.00123 0.00005 -0.00004 58 4YY 0.00101 0.00119 0.00226 0.00003 0.00011 59 4ZZ 0.00122 -0.00004 0.00021 -0.00002 0.00000 60 4XY -0.00021 0.00229 0.00041 -0.00005 -0.00018 61 4XZ -0.00006 0.00026 0.00037 0.00013 -0.00001 62 4YZ 0.00008 0.00041 0.00023 0.00042 0.00000 63 6 C 1S 0.00648 -0.00003 0.00081 0.00033 -0.00588 64 2S 0.02133 -0.02177 0.00351 -0.00152 0.01019 65 2PX 0.14679 -0.04060 -0.02293 -0.00244 0.00299 66 2PY 0.09479 -0.05627 0.00337 -0.00087 0.00835 67 2PZ 0.00916 0.00716 -0.02094 0.12496 0.00010 68 3S -0.02408 0.01399 -0.00107 0.00454 0.01073 69 3PX -0.00857 0.01266 0.01684 -0.00102 0.00165 70 3PY 0.03637 -0.01162 -0.00980 0.00360 0.00136 71 3PZ 0.00601 0.00570 -0.01587 0.08632 0.00005 72 4XX 0.00831 -0.00239 -0.00133 0.00027 0.00015 73 4YY -0.00699 0.00350 0.00230 -0.00025 -0.00039 74 4ZZ -0.00201 0.00119 -0.00036 -0.00002 -0.00040 75 4XY 0.00588 0.00032 -0.00012 -0.00033 -0.00042 76 4XZ 0.00045 0.00078 -0.00038 0.00704 -0.00003 77 4YZ 0.00005 0.00001 -0.00034 0.00211 0.00001 78 7 H 1S 0.01537 -0.00200 -0.00870 -0.00032 0.00042 79 2S 0.00552 -0.00259 0.00654 0.00085 0.00084 80 8 C 1S 0.00131 0.00247 -0.01205 -0.00053 -0.00156 81 2S -0.02688 0.00634 0.02287 0.00155 0.00329 82 2PX -0.02830 -0.01797 0.02388 0.00147 0.00722 83 2PY 0.00220 0.02596 0.02240 -0.00066 -0.00548 84 2PZ -0.00265 -0.01032 -0.00348 -0.01900 0.00014 85 3S -0.03825 0.01342 0.02625 -0.00253 0.00227 86 3PX 0.01183 -0.01767 0.00338 -0.00302 0.00183 87 3PY 0.04045 -0.00577 -0.01943 -0.00019 -0.00013 88 3PZ -0.00169 -0.00691 -0.00227 -0.01766 0.00018 89 4XX 0.00679 -0.00281 -0.00301 -0.00022 0.00021 90 4YY -0.00460 0.00186 0.00069 0.00013 -0.00016 91 4ZZ 0.00032 0.00030 -0.00035 -0.00002 -0.00016 92 4XY 0.00051 -0.00003 -0.00195 -0.00003 -0.00040 93 4XZ 0.00025 0.00030 -0.00053 0.00400 0.00000 94 4YZ -0.00062 -0.00072 0.00123 -0.00662 -0.00001 95 9 H 1S -0.06214 0.01146 -0.02617 -0.00119 0.00376 96 2S -0.05465 0.00557 -0.03479 -0.00029 0.00588 97 10 N 1S 0.01061 0.01266 -0.01195 0.00342 -0.00235 98 2S -0.02839 -0.02415 0.02243 -0.00732 0.00519 99 2PX -0.05219 0.01073 0.01364 -0.01237 0.01082 100 2PY 0.04196 0.02019 0.01153 0.01069 0.01102 101 2PZ -0.01478 -0.01904 0.02304 0.03125 -0.00049 102 3S -0.04965 -0.03552 0.03242 -0.00532 0.00698 103 3PX -0.01494 0.00765 0.00062 -0.00507 0.00483 104 3PY 0.01365 0.00669 0.00803 0.00452 0.00548 105 3PZ -0.00845 -0.01677 0.01949 0.00458 -0.00066 106 4XX 0.00182 -0.00116 -0.00021 -0.00104 0.00083 107 4YY 0.00111 0.00082 0.00075 -0.00107 -0.00076 108 4ZZ -0.00099 0.00048 -0.00028 0.00163 -0.00019 109 4XY -0.00644 -0.00033 -0.00003 -0.00028 0.00018 110 4XZ -0.00260 -0.00017 0.00135 -0.00541 0.00064 111 4YZ 0.00202 0.00160 0.00000 0.00489 0.00049 112 11 H 1S -0.03164 -0.00472 0.01835 -0.00670 0.00996 113 2S -0.01244 -0.00159 0.00381 -0.00878 0.00583 114 12 H 1S -0.02685 -0.01927 0.00479 -0.00611 -0.00696 115 2S -0.01012 -0.00065 0.00245 -0.00758 -0.00601 116 13 H 1S -0.06583 0.03286 0.00612 -0.00086 -0.00238 117 2S -0.04063 0.02640 -0.00080 0.00002 -0.00505 118 14 N 1S -0.01626 0.00029 0.00728 0.00043 0.00017 119 2S 0.03393 0.00114 -0.01593 -0.00083 -0.00031 120 2PX 0.03010 -0.00510 -0.02136 -0.00113 -0.00211 121 2PY 0.01694 -0.01517 -0.04470 -0.00089 -0.00012 122 2PZ -0.00091 0.00054 0.00089 -0.01348 0.00002 123 3S 0.06218 -0.01740 -0.02658 -0.00271 -0.00060 124 3PX 0.03054 -0.01352 -0.02129 -0.00095 -0.00012 125 3PY -0.00175 0.00461 0.00571 -0.00104 -0.00072 126 3PZ -0.00067 -0.00015 0.00074 -0.00973 -0.00001 127 4XX 0.00003 -0.00146 -0.00224 0.00005 0.00000 128 4YY -0.00273 0.00249 0.00324 0.00009 0.00007 129 4ZZ -0.00108 -0.00002 0.00028 0.00004 -0.00001 130 4XY -0.00619 0.00655 0.00703 0.00007 -0.00032 131 4XZ -0.00016 -0.00058 -0.00017 -0.00181 0.00001 132 4YZ 0.00003 -0.00056 -0.00005 0.00076 0.00000 133 15 O 1S 0.00096 -0.00141 0.00505 0.00017 0.00002 134 2S -0.00489 0.00755 -0.00480 -0.00025 -0.00004 135 2PX 0.09968 -0.07193 -0.07065 -0.00145 0.00162 136 2PY -0.02973 0.03533 0.06108 0.00096 -0.00004 137 2PZ -0.00046 0.00695 0.00151 -0.01251 -0.00003 138 3S -0.01273 0.00796 -0.00894 -0.00081 -0.00039 139 3PX 0.06434 -0.04785 -0.04624 -0.00095 0.00124 140 3PY -0.02422 0.02412 0.03977 0.00053 -0.00022 141 3PZ -0.00007 0.00518 0.00075 -0.00609 -0.00002 142 4XX 0.00172 -0.00161 -0.00186 0.00000 0.00001 143 4YY -0.00064 0.00214 0.00396 0.00006 0.00002 144 4ZZ 0.00017 -0.00025 -0.00010 0.00003 0.00001 145 4XY 0.00444 -0.00251 -0.00258 -0.00008 0.00001 146 4XZ -0.00001 0.00007 -0.00004 -0.00010 0.00000 147 4YZ -0.00004 0.00033 0.00007 -0.00090 0.00000 148 16 O 1S 0.00324 -0.00080 0.00106 -0.00002 0.00002 149 2S -0.00784 0.00190 -0.00585 -0.00004 0.00007 150 2PX -0.01821 0.01355 0.00976 0.00059 0.00209 151 2PY -0.05796 0.04645 0.05913 0.00108 -0.00053 152 2PZ 0.00233 0.00175 -0.00047 0.02478 -0.00006 153 3S -0.01429 0.00193 -0.00636 0.00055 0.00015 154 3PX -0.01692 0.00980 0.00893 0.00072 0.00155 155 3PY -0.04056 0.03244 0.04148 0.00066 -0.00025 156 3PZ 0.00171 0.00121 -0.00030 0.01884 -0.00004 157 4XX -0.00008 0.00089 -0.00024 -0.00001 0.00003 158 4YY 0.00240 -0.00172 -0.00138 -0.00004 0.00004 159 4ZZ 0.00020 -0.00038 0.00028 0.00001 0.00001 160 4XY -0.00179 0.00103 0.00228 0.00003 -0.00009 161 4XZ 0.00002 -0.00002 0.00004 0.00018 0.00000 162 4YZ -0.00007 -0.00013 0.00001 -0.00068 0.00000 41 42 43 44 45 41 4YY 0.00155 42 4ZZ 0.00024 0.00111 43 4XY -0.00013 0.00033 0.00202 44 4XZ 0.00001 -0.00005 0.00011 0.00145 45 4YZ -0.00001 0.00005 -0.00009 -0.00066 0.00130 46 4 H 1S -0.00176 -0.00003 0.00172 0.00002 -0.00003 47 2S -0.00136 -0.00020 0.00267 -0.00002 0.00006 48 5 C 1S 0.00003 -0.00038 -0.00041 0.00000 0.00000 49 2S -0.00022 0.00046 0.00129 0.00001 0.00000 50 2PX -0.00179 0.00033 0.00076 0.00002 -0.00003 51 2PY -0.00149 0.00005 -0.00072 -0.00007 0.00004 52 2PZ 0.00020 -0.00027 0.00031 0.00454 -0.00245 53 3S 0.00083 0.00069 0.00158 0.00006 -0.00003 54 3PX -0.00123 0.00039 -0.00054 0.00007 -0.00016 55 3PY -0.00177 -0.00007 -0.00005 -0.00021 0.00006 56 3PZ 0.00017 -0.00030 0.00028 0.00497 -0.00317 57 4XX 0.00016 -0.00001 -0.00024 0.00000 0.00000 58 4YY -0.00011 -0.00003 -0.00008 0.00000 0.00000 59 4ZZ -0.00001 -0.00001 0.00001 0.00000 0.00000 60 4XY -0.00009 0.00005 0.00042 0.00000 0.00000 61 4XZ 0.00000 0.00001 0.00000 0.00021 0.00046 62 4YZ 0.00000 0.00000 -0.00001 0.00041 0.00030 63 6 C 1S 0.00242 0.00165 -0.00385 -0.00006 0.00005 64 2S -0.00639 -0.00399 0.00710 0.00020 -0.00016 65 2PX -0.00982 -0.00564 0.00996 0.00025 -0.00023 66 2PY -0.00859 -0.00274 -0.00966 -0.00006 0.00000 67 2PZ -0.00049 0.00034 -0.00036 -0.01734 0.00099 68 3S -0.00800 -0.00050 0.00985 0.00024 0.00011 69 3PX -0.00329 -0.00085 0.00458 0.00005 0.00035 70 3PY -0.00267 0.00009 -0.00185 -0.00022 0.00023 71 3PZ -0.00023 0.00039 -0.00012 -0.01258 0.00103 72 4XX -0.00033 -0.00046 -0.00031 0.00004 -0.00001 73 4YY 0.00061 0.00023 0.00041 0.00001 0.00000 74 4ZZ 0.00026 0.00026 -0.00033 -0.00002 0.00000 75 4XY 0.00013 -0.00019 0.00094 -0.00001 0.00002 76 4XZ -0.00002 -0.00001 0.00000 0.00010 0.00029 77 4YZ -0.00001 0.00001 0.00000 -0.00044 0.00002 78 7 H 1S 0.00038 -0.00006 -0.00146 -0.00003 0.00002 79 2S 0.00063 -0.00013 -0.00305 0.00002 -0.00003 80 8 C 1S 0.00046 0.00004 0.00177 0.00003 -0.00002 81 2S -0.00081 0.00015 -0.00392 0.00003 -0.00003 82 2PX -0.00285 -0.00088 -0.00598 -0.00006 -0.00003 83 2PY 0.00115 -0.00005 0.00593 0.00011 0.00000 84 2PZ -0.00004 0.00002 0.00017 -0.00980 -0.00637 85 3S -0.00053 -0.00006 -0.00407 -0.00013 0.00010 86 3PX -0.00091 -0.00041 -0.00102 -0.00032 0.00020 87 3PY -0.00146 0.00025 0.00189 -0.00003 -0.00016 88 3PZ -0.00006 0.00006 0.00006 -0.00647 -0.00407 89 4XX -0.00041 -0.00016 0.00023 0.00000 0.00000 90 4YY 0.00031 0.00008 0.00015 0.00000 0.00000 91 4ZZ 0.00006 0.00002 0.00006 0.00002 -0.00001 92 4XY 0.00012 0.00008 0.00014 0.00001 -0.00001 93 4XZ -0.00001 0.00001 -0.00001 -0.00046 0.00020 94 4YZ 0.00002 -0.00002 0.00002 0.00074 -0.00013 95 9 H 1S -0.00071 0.00087 0.00822 0.00007 -0.00012 96 2S -0.00439 0.00169 0.00721 -0.00044 0.00027 97 10 N 1S -0.00135 0.00267 0.00733 0.00168 -0.00153 98 2S 0.00307 -0.00520 -0.01539 -0.00404 0.00368 99 2PX -0.00892 0.00821 0.01283 -0.00070 0.00073 100 2PY -0.01305 -0.00747 -0.01008 0.00043 -0.00026 101 2PZ 0.00015 -0.00254 -0.00058 0.02439 -0.02228 102 3S 0.00411 -0.00585 -0.02293 -0.00681 0.00617 103 3PX -0.00447 0.00446 0.00777 -0.00260 0.00191 104 3PY -0.00595 -0.00406 -0.00642 0.00150 -0.00178 105 3PZ 0.00008 -0.00234 -0.00089 0.02060 -0.01878 106 4XX -0.00076 -0.00016 0.00012 -0.00022 0.00022 107 4YY 0.00086 -0.00007 -0.00001 -0.00025 0.00022 108 4ZZ -0.00011 0.00030 0.00063 0.00090 -0.00083 109 4XY 0.00010 0.00051 0.00026 0.00005 -0.00005 110 4XZ -0.00043 0.00024 0.00026 0.00009 0.00001 111 4YZ -0.00067 -0.00022 -0.00016 -0.00002 0.00008 112 11 H 1S -0.00687 0.00097 0.00082 0.00337 -0.00284 113 2S -0.00547 0.00122 0.00395 0.00295 -0.00195 114 12 H 1S 0.01017 0.00094 -0.00068 0.00284 -0.00280 115 2S 0.00633 0.00125 0.00287 0.00198 -0.00243 116 13 H 1S 0.00475 0.00104 0.00767 0.00012 -0.00001 117 2S 0.00563 0.00149 0.00553 -0.00022 0.00033 118 14 N 1S -0.00003 -0.00021 -0.00018 0.00002 -0.00002 119 2S 0.00002 0.00047 0.00038 -0.00003 0.00004 120 2PX -0.00034 0.00000 0.00237 0.00002 0.00000 121 2PY -0.00041 -0.00013 0.00045 -0.00002 0.00003 122 2PZ 0.00004 -0.00004 -0.00001 0.00056 -0.00094 123 3S -0.00106 0.00026 0.00266 -0.00018 0.00008 124 3PX -0.00067 0.00002 0.00077 -0.00007 0.00006 125 3PY 0.00014 -0.00026 0.00131 -0.00011 0.00010 126 3PZ 0.00005 -0.00006 0.00001 0.00076 -0.00099 127 4XX 0.00006 0.00004 -0.00010 0.00000 0.00000 128 4YY -0.00003 -0.00003 -0.00012 0.00001 -0.00001 129 4ZZ -0.00003 -0.00003 0.00003 0.00001 0.00000 130 4XY 0.00014 0.00009 0.00033 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 -0.00048 -0.00041 132 4YZ 0.00000 0.00000 0.00001 -0.00015 -0.00014 133 15 O 1S 0.00014 0.00008 0.00008 0.00001 -0.00001 134 2S -0.00030 -0.00003 -0.00046 0.00000 0.00000 135 2PX -0.00142 -0.00114 -0.00125 0.00001 0.00007 136 2PY 0.00086 0.00056 -0.00015 0.00002 -0.00001 137 2PZ 0.00006 0.00000 -0.00011 0.00324 0.00233 138 3S -0.00029 -0.00036 0.00026 -0.00008 0.00011 139 3PX -0.00102 -0.00083 -0.00090 0.00001 0.00006 140 3PY 0.00069 0.00027 0.00012 -0.00002 0.00003 141 3PZ 0.00003 0.00002 -0.00009 0.00207 0.00194 142 4XX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 143 4YY 0.00004 0.00005 -0.00007 0.00000 0.00000 144 4ZZ -0.00004 -0.00001 -0.00004 0.00001 -0.00001 145 4XY -0.00006 -0.00004 0.00001 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 147 4YZ 0.00000 0.00000 -0.00001 0.00015 0.00008 148 16 O 1S 0.00004 0.00003 0.00011 0.00000 0.00000 149 2S -0.00012 0.00001 -0.00033 0.00000 0.00000 150 2PX -0.00019 -0.00002 -0.00246 -0.00005 0.00001 151 2PY 0.00021 0.00012 0.00026 0.00002 -0.00004 152 2PZ -0.00003 0.00004 -0.00003 0.00180 0.00251 153 3S -0.00013 0.00014 -0.00086 0.00004 -0.00002 154 3PX -0.00008 0.00001 -0.00202 -0.00001 -0.00001 155 3PY 0.00016 0.00008 0.00014 0.00000 -0.00003 156 3PZ -0.00003 0.00003 -0.00002 0.00128 0.00198 157 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 158 4YY 0.00001 -0.00001 -0.00002 0.00000 0.00000 159 4ZZ -0.00003 -0.00002 0.00001 0.00000 0.00000 160 4XY 0.00002 -0.00001 0.00007 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00007 0.00002 162 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00009 46 47 48 49 50 46 4 H 1S 0.21685 47 2S 0.16400 0.14125 48 5 C 1S 0.01305 0.01683 2.05250 49 2S -0.02827 -0.03110 -0.06211 0.32679 50 2PX -0.03343 -0.05936 0.00296 0.00339 0.43242 51 2PY -0.03045 -0.06117 -0.00460 0.00915 -0.01020 52 2PZ -0.00012 -0.00029 -0.00002 -0.00018 -0.00027 53 3S -0.04812 -0.04159 -0.17328 0.26105 -0.07683 54 3PX -0.00637 -0.01368 0.00340 -0.01946 0.11053 55 3PY -0.00923 -0.01743 -0.00453 0.02935 0.00787 56 3PZ -0.00017 -0.00033 -0.00011 0.00019 0.00009 57 4XX -0.00255 -0.00530 -0.01942 0.00110 0.00525 58 4YY 0.00542 0.00661 -0.01844 -0.00103 -0.01221 59 4ZZ 0.00065 0.00107 -0.01130 -0.01600 0.00099 60 4XY 0.00818 0.00640 0.00253 -0.00448 0.01289 61 4XZ 0.00005 0.00007 0.00002 -0.00005 0.00013 62 4YZ 0.00003 0.00005 -0.00005 0.00011 -0.00012 63 6 C 1S -0.00046 0.00187 -0.00369 0.00889 0.00129 64 2S -0.00017 -0.00408 0.00890 -0.01970 -0.00231 65 2PX 0.00058 -0.00167 -0.00837 0.01903 0.00608 66 2PY 0.00540 0.00946 0.01393 -0.03149 -0.00306 67 2PZ -0.00013 -0.00045 0.00005 -0.00015 0.00002 68 3S 0.02538 0.01841 0.00382 -0.02344 -0.03202 69 3PX 0.00316 -0.00009 -0.00674 0.00986 -0.00479 70 3PY 0.01423 0.02031 -0.00125 -0.00835 -0.02337 71 3PZ 0.00013 0.00007 -0.00007 0.00007 -0.00033 72 4XX -0.00023 -0.00087 0.00101 -0.00165 0.00049 73 4YY 0.00111 0.00222 -0.00158 0.00337 -0.00048 74 4ZZ -0.00003 -0.00007 -0.00005 0.00033 -0.00013 75 4XY 0.00048 0.00095 -0.00003 0.00011 -0.00086 76 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S -0.02182 -0.02187 -0.06265 0.11905 -0.19967 79 2S -0.01873 -0.01915 -0.01224 0.02215 -0.15571 80 8 C 1S -0.00925 -0.01465 0.01807 -0.03736 0.02062 81 2S 0.02209 0.03215 -0.03656 0.06570 -0.04676 82 2PX 0.00563 0.01852 -0.00992 0.01612 0.02295 83 2PY 0.03224 0.05587 -0.07690 0.15158 -0.06828 84 2PZ 0.00010 -0.00012 -0.00031 0.00047 -0.00013 85 3S 0.03485 0.03432 0.00156 0.03506 -0.02469 86 3PX -0.01962 -0.01621 -0.00079 0.01453 0.06432 87 3PY 0.02390 0.02744 -0.00410 0.02593 0.01964 88 3PZ 0.00016 0.00010 0.00005 -0.00009 0.00003 89 4XX -0.00223 -0.00377 0.00313 -0.00703 0.00843 90 4YY -0.00056 0.00013 -0.00660 0.01109 -0.00527 91 4ZZ 0.00007 -0.00020 0.00184 -0.00431 0.00041 92 4XY -0.00215 -0.00263 -0.00157 0.00358 0.01300 93 4XZ -0.00002 -0.00001 -0.00002 0.00004 0.00007 94 4YZ 0.00001 0.00002 -0.00006 0.00010 -0.00005 95 9 H 1S -0.02261 -0.02310 -0.00823 0.01882 0.03369 96 2S -0.02216 -0.02240 -0.01355 0.02849 0.06462 97 10 N 1S 0.00271 0.00430 -0.00022 0.00061 0.00017 98 2S -0.00507 -0.00875 0.00034 -0.00146 -0.00119 99 2PX 0.00847 0.01732 0.00108 -0.00106 -0.00597 100 2PY -0.00881 -0.01998 -0.00086 0.00129 0.00150 101 2PZ -0.00122 -0.00495 0.00006 -0.00044 -0.00012 102 3S -0.02595 -0.03217 0.00548 -0.00956 -0.00220 103 3PX 0.00991 0.01599 -0.00047 0.00098 -0.00286 104 3PY -0.01195 -0.01754 -0.00052 0.00135 0.00794 105 3PZ -0.00177 -0.00525 0.00034 -0.00099 -0.00103 106 4XX -0.00047 -0.00103 -0.00009 0.00012 -0.00003 107 4YY 0.00154 0.00260 -0.00003 0.00010 -0.00001 108 4ZZ 0.00033 0.00033 0.00001 -0.00014 -0.00035 109 4XY -0.00022 -0.00011 -0.00004 0.00007 0.00007 110 4XZ 0.00013 0.00041 0.00004 -0.00007 -0.00020 111 4YZ -0.00032 -0.00069 -0.00007 0.00015 0.00022 112 11 H 1S -0.00131 -0.00147 0.00013 0.00003 -0.00133 113 2S -0.00335 -0.00397 -0.00090 0.00241 0.00470 114 12 H 1S 0.00494 0.00969 0.00025 -0.00048 0.00022 115 2S 0.00916 0.01437 -0.00019 0.00108 0.00254 116 13 H 1S 0.00151 0.00175 -0.00664 0.01382 -0.00271 117 2S 0.01029 0.01713 -0.01168 0.02197 -0.01130 118 14 N 1S 0.00342 0.00642 -0.00360 0.00513 -0.01104 119 2S -0.00676 -0.01393 0.00932 -0.01371 0.02444 120 2PX -0.01379 -0.02834 0.01396 -0.02911 0.04001 121 2PY -0.00427 -0.00776 0.00883 -0.01666 0.01941 122 2PZ 0.00012 0.00012 0.00002 -0.00006 0.00000 123 3S -0.03266 -0.04191 0.01130 -0.01460 0.09898 124 3PX -0.01278 -0.01760 0.00514 -0.00857 0.05151 125 3PY -0.00325 -0.00228 -0.00018 -0.00297 -0.01241 126 3PZ 0.00007 0.00000 0.00004 -0.00009 -0.00007 127 4XX -0.00017 -0.00053 -0.00001 0.00039 -0.00350 128 4YY 0.00174 0.00259 -0.00073 0.00103 -0.00108 129 4ZZ 0.00025 0.00020 0.00023 -0.00060 -0.00040 130 4XY 0.00067 0.00017 -0.00091 0.00184 -0.00205 131 4XZ 0.00001 0.00001 -0.00001 0.00002 -0.00002 132 4YZ 0.00000 -0.00002 0.00000 -0.00002 -0.00001 133 15 O 1S -0.00063 -0.00036 0.00056 -0.00045 0.00161 134 2S 0.00181 0.00101 -0.00145 0.00126 -0.00132 135 2PX 0.00826 0.02054 -0.01163 0.02425 -0.01799 136 2PY 0.00577 0.00750 -0.00430 0.00909 -0.00744 137 2PZ -0.00009 0.00010 0.00008 -0.00003 0.00001 138 3S 0.00458 0.00524 -0.00262 0.00100 -0.02675 139 3PX 0.00825 0.01766 -0.00862 0.01815 -0.02090 140 3PY 0.00531 0.00708 -0.00305 0.00504 -0.01456 141 3PZ -0.00008 0.00007 0.00004 0.00001 0.00010 142 4XX -0.00013 -0.00010 0.00017 -0.00031 0.00122 143 4YY 0.00017 0.00021 -0.00016 0.00034 -0.00001 144 4ZZ 0.00002 0.00007 0.00006 -0.00027 0.00115 145 4XY -0.00003 0.00003 0.00007 0.00002 -0.00022 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00002 148 16 O 1S -0.00012 0.00106 -0.00126 0.00317 -0.00494 149 2S 0.00076 -0.00121 0.00326 -0.00775 0.01228 150 2PX 0.00271 0.00605 0.00910 -0.02028 0.02590 151 2PY 0.00025 -0.00558 0.00960 -0.02702 0.03563 152 2PZ -0.00009 -0.00013 0.00004 -0.00015 0.00015 153 3S 0.00141 -0.00318 0.00337 -0.00738 0.02617 154 3PX 0.00349 0.00572 0.00578 -0.01270 0.01726 155 3PY 0.00024 -0.00294 0.00664 -0.01849 0.02164 156 3PZ -0.00007 -0.00009 0.00002 -0.00009 0.00012 157 4XX -0.00005 -0.00024 0.00098 -0.00198 0.00210 158 4YY 0.00019 0.00081 -0.00087 0.00194 -0.00234 159 4ZZ 0.00004 0.00014 0.00018 -0.00056 0.00091 160 4XY -0.00007 -0.00014 -0.00053 0.00060 -0.00202 161 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 51 52 53 54 55 51 2PY 0.41565 52 2PZ 0.00044 0.34163 53 3S -0.03714 -0.00020 0.28900 54 3PX 0.01993 -0.00060 -0.03595 0.05306 55 3PY 0.17629 -0.00047 -0.01746 0.03056 0.11911 56 3PZ -0.00014 0.23207 0.00021 -0.00019 -0.00045 57 4XX 0.01518 0.00003 -0.00001 0.00085 0.00468 58 4YY -0.01209 -0.00002 0.00168 -0.00262 -0.00390 59 4ZZ 0.00068 -0.00002 -0.01194 0.00148 -0.00044 60 4XY -0.01318 -0.00019 -0.00542 0.00243 -0.00538 61 4XZ -0.00015 0.00627 -0.00004 -0.00002 -0.00012 62 4YZ 0.00001 -0.00634 0.00011 -0.00007 -0.00005 63 6 C 1S -0.01587 0.00008 0.00362 -0.00518 -0.00263 64 2S 0.03698 0.00074 -0.02240 0.00206 0.01266 65 2PX -0.02819 -0.00019 0.04700 -0.02999 -0.02531 66 2PY 0.04802 0.00073 -0.11040 0.02799 0.06588 67 2PZ 0.00080 -0.06356 -0.00047 0.00200 0.00223 68 3S 0.10899 -0.00613 -0.03332 0.00491 0.04029 69 3PX -0.08146 0.00027 0.04549 -0.03110 -0.06646 70 3PY 0.03559 -0.00592 -0.03598 0.01606 0.03791 71 3PZ 0.00073 -0.07082 -0.00003 0.00104 0.00171 72 4XX 0.00524 0.00016 -0.00295 0.00095 0.00358 73 4YY -0.01056 -0.00008 0.00492 -0.00149 -0.00579 74 4ZZ -0.00048 0.00008 0.00073 -0.00021 -0.00025 75 4XY 0.00105 -0.00016 0.00202 -0.00256 -0.00149 76 4XZ 0.00006 -0.00945 0.00012 0.00007 -0.00007 77 4YZ -0.00005 0.00414 -0.00002 0.00003 0.00002 78 7 H 1S 0.18100 0.00134 0.11526 -0.04993 0.07663 79 2S 0.14196 0.00089 0.03102 -0.04018 0.03860 80 8 C 1S 0.08120 0.00043 0.00464 0.00585 0.00368 81 2S -0.17011 -0.00101 0.02460 0.00180 -0.02692 82 2PX -0.05307 0.00050 -0.00398 0.01834 -0.01625 83 2PY -0.31226 -0.00300 0.20285 -0.06488 -0.14509 84 2PZ -0.00255 0.21273 0.00029 0.00042 0.00034 85 3S -0.13706 0.00469 0.01015 0.02033 -0.00692 86 3PX -0.03806 0.00016 -0.00943 -0.00771 -0.01629 87 3PY 0.02639 -0.00320 -0.02013 0.01904 0.05228 88 3PZ -0.00072 0.12972 -0.00087 0.00047 0.00107 89 4XX 0.01108 0.00008 -0.01083 0.00176 0.00518 90 4YY -0.00241 -0.00018 0.01322 -0.00239 -0.00203 91 4ZZ 0.00568 0.00023 -0.00173 0.00001 0.00072 92 4XY -0.00483 -0.00001 0.00272 0.00200 -0.00175 93 4XZ -0.00004 -0.00080 0.00003 0.00005 0.00002 94 4YZ -0.00017 0.01508 0.00012 -0.00009 -0.00016 95 9 H 1S 0.00762 -0.00001 0.04206 0.02758 0.01452 96 2S 0.01274 -0.00385 0.03866 0.03177 0.01855 97 10 N 1S 0.00003 0.00608 -0.00314 0.00007 0.00023 98 2S 0.00214 -0.01441 0.00633 0.00020 0.00070 99 2PX 0.00115 -0.01047 -0.02871 -0.00854 0.00937 100 2PY -0.00493 0.00750 0.01910 0.01036 -0.00621 101 2PZ -0.00030 0.07980 0.00445 0.00569 -0.00438 102 3S -0.01263 -0.02354 0.00612 0.00071 -0.01359 103 3PX 0.00978 -0.01833 -0.01885 -0.00355 0.01407 104 3PY -0.00423 0.01312 0.01098 0.00870 -0.00458 105 3PZ -0.00039 0.07996 0.00377 0.00477 -0.00397 106 4XX 0.00018 -0.00038 0.00145 -0.00073 -0.00053 107 4YY 0.00013 -0.00051 -0.00185 -0.00004 0.00110 108 4ZZ 0.00054 0.00248 -0.00061 0.00009 0.00024 109 4XY 0.00026 -0.00044 -0.00027 -0.00005 0.00021 110 4XZ 0.00016 0.00348 -0.00114 -0.00031 0.00048 111 4YZ -0.00013 -0.00310 0.00065 0.00052 -0.00014 112 11 H 1S 0.00023 0.01205 -0.00479 -0.00187 0.00194 113 2S -0.00093 0.01613 0.00291 -0.00073 -0.00069 114 12 H 1S 0.00076 0.01099 -0.00608 -0.00325 0.00183 115 2S -0.00360 0.01301 -0.00715 -0.00216 0.00041 116 13 H 1S -0.03150 -0.00018 0.05417 -0.01455 -0.03910 117 2S -0.06129 -0.00324 0.05671 -0.00996 -0.03851 118 14 N 1S -0.01153 0.00003 0.02615 0.01093 -0.01887 119 2S 0.02893 0.00020 -0.05764 -0.02322 0.04357 120 2PX 0.04618 0.00018 -0.03098 0.00984 -0.00553 121 2PY 0.02503 0.00017 -0.06749 0.03704 0.06344 122 2PZ -0.00033 0.00549 -0.00016 -0.00013 -0.00037 123 3S 0.06426 -0.00138 -0.08556 -0.00803 0.07090 124 3PX 0.03899 -0.00150 -0.03376 0.00946 0.01757 125 3PY -0.06176 -0.00022 0.00582 -0.02428 -0.04205 126 3PZ -0.00003 -0.00043 -0.00002 0.00005 -0.00012 127 4XX 0.00222 0.00009 -0.00088 0.00627 0.01016 128 4YY -0.00791 0.00002 0.00399 -0.00577 -0.01351 129 4ZZ 0.00085 0.00004 0.00136 0.00123 -0.00063 130 4XY -0.00537 -0.00005 0.00100 -0.00508 -0.00570 131 4XZ -0.00012 0.01036 0.00001 0.00004 0.00005 132 4YZ -0.00002 0.00407 0.00004 -0.00004 -0.00006 133 15 O 1S 0.00420 0.00003 -0.00888 -0.00230 0.00827 134 2S -0.00789 0.00001 0.02386 0.00262 -0.02161 135 2PX -0.03934 -0.00064 0.07469 0.01599 -0.00169 136 2PY -0.02976 -0.00052 0.01156 -0.06841 -0.06205 137 2PZ 0.00090 -0.04844 -0.00078 0.00086 0.00125 138 3S -0.05619 -0.00036 0.04389 0.00104 -0.05554 139 3PX -0.03639 -0.00030 0.05713 0.00899 -0.00600 140 3PY -0.03679 -0.00053 0.01275 -0.04624 -0.05469 141 3PZ 0.00081 -0.03711 -0.00059 0.00064 0.00105 142 4XX 0.00234 0.00004 -0.00046 0.00193 0.00222 143 4YY -0.00044 -0.00002 -0.00100 -0.00540 -0.00197 144 4ZZ 0.00087 0.00006 -0.00144 0.00086 0.00078 145 4XY -0.00051 0.00001 0.00270 -0.00027 -0.00105 146 4XZ 0.00000 -0.00005 -0.00003 0.00002 0.00003 147 4YZ 0.00004 -0.00207 -0.00006 0.00006 0.00006 148 16 O 1S 0.00084 0.00001 -0.00019 -0.00613 0.01194 149 2S -0.00762 0.00010 -0.00651 0.01786 -0.01786 150 2PX -0.00048 0.00010 -0.07470 -0.04581 -0.03731 151 2PY -0.01116 -0.00018 -0.02119 -0.05616 -0.14333 152 2PZ 0.00058 -0.06021 0.00048 -0.00053 -0.00083 153 3S 0.03071 -0.00049 0.00100 0.03573 -0.02166 154 3PX 0.00897 0.00007 -0.04335 -0.02726 -0.02898 155 3PY -0.01545 0.00014 -0.01762 -0.04196 -0.09421 156 3PZ 0.00044 -0.04166 0.00034 -0.00039 -0.00059 157 4XX 0.00058 0.00006 -0.00576 -0.00253 -0.00110 158 4YY -0.00238 0.00001 0.00226 0.00088 0.00536 159 4ZZ -0.00173 0.00004 0.00082 0.00022 -0.00137 160 4XY -0.00130 0.00001 0.00411 -0.00087 -0.00519 161 4XZ 0.00001 -0.00044 0.00001 -0.00003 -0.00004 162 4YZ -0.00001 0.00263 0.00000 0.00002 0.00002 56 57 58 59 60 56 3PZ 0.16215 57 4XX 0.00000 0.00116 58 4YY -0.00001 -0.00062 0.00117 59 4ZZ -0.00002 0.00007 0.00010 0.00093 60 4XY -0.00012 -0.00041 0.00007 0.00024 0.00147 61 4XZ 0.00390 -0.00001 0.00000 0.00000 0.00001 62 4YZ -0.00385 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00012 0.00020 -0.00078 -0.00007 0.00144 64 2S 0.00055 0.00001 0.00174 0.00036 -0.00292 65 2PX -0.00021 0.00004 -0.00297 -0.00050 0.00528 66 2PY 0.00056 -0.00126 0.00559 0.00044 -0.00637 67 2PZ -0.06961 0.00003 0.00007 -0.00009 0.00000 68 3S -0.00508 0.00063 0.00097 0.00096 -0.00441 69 3PX -0.00024 -0.00204 0.00059 -0.00064 0.00555 70 3PY -0.00461 -0.00104 0.00227 0.00024 -0.00314 71 3PZ -0.06705 0.00002 0.00003 -0.00006 0.00004 72 4XX 0.00018 0.00017 -0.00009 0.00009 -0.00001 73 4YY -0.00004 -0.00034 0.00023 -0.00018 0.00023 74 4ZZ 0.00005 0.00004 -0.00013 0.00002 0.00012 75 4XY -0.00017 0.00014 -0.00037 0.00004 0.00020 76 4XZ -0.00666 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00203 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00071 0.00516 0.00039 -0.00581 -0.01438 79 2S 0.00035 0.00442 0.00029 -0.00168 -0.01155 80 8 C 1S 0.00004 0.00335 -0.00661 0.00190 -0.00188 81 2S -0.00014 -0.00834 0.01259 -0.00454 0.00344 82 2PX 0.00047 -0.00414 0.00516 -0.00159 -0.00753 83 2PY -0.00175 -0.01060 0.00746 -0.00748 0.00845 84 2PZ 0.13093 -0.00006 0.00010 -0.00013 0.00004 85 3S 0.00372 -0.00793 0.00990 -0.00259 0.00535 86 3PX -0.00003 0.00023 -0.00078 -0.00063 0.00059 87 3PY -0.00214 -0.00070 0.00018 -0.00070 -0.00028 88 3PZ 0.08017 -0.00003 0.00006 -0.00006 -0.00001 89 4XX 0.00004 0.00062 -0.00061 0.00038 0.00036 90 4YY -0.00012 -0.00009 0.00013 -0.00050 -0.00040 91 4ZZ 0.00017 0.00023 -0.00041 0.00028 -0.00015 92 4XY 0.00002 0.00011 -0.00044 -0.00009 0.00085 93 4XZ -0.00139 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.01121 -0.00001 0.00000 0.00000 -0.00001 95 9 H 1S 0.00021 -0.00200 -0.00027 -0.00017 0.00104 96 2S -0.00319 -0.00184 -0.00106 -0.00043 0.00212 97 10 N 1S 0.00637 -0.00026 -0.00013 -0.00002 0.00046 98 2S -0.01503 0.00058 0.00023 0.00006 -0.00100 99 2PX -0.01020 -0.00046 -0.00045 0.00005 0.00097 100 2PY 0.00705 0.00078 -0.00002 0.00003 -0.00109 101 2PZ 0.08438 0.00014 0.00010 0.00002 -0.00037 102 3S -0.02468 0.00149 0.00071 -0.00014 -0.00335 103 3PX -0.01680 -0.00034 -0.00040 0.00013 0.00084 104 3PY 0.01201 0.00064 -0.00015 -0.00008 -0.00107 105 3PZ 0.08128 0.00018 0.00014 0.00002 -0.00049 106 4XX -0.00053 0.00005 -0.00008 0.00000 0.00009 107 4YY -0.00062 -0.00012 0.00006 0.00002 0.00008 108 4ZZ 0.00276 0.00000 -0.00001 0.00001 0.00002 109 4XY -0.00035 0.00001 -0.00002 -0.00001 0.00000 110 4XZ 0.00265 0.00000 -0.00002 0.00000 0.00001 111 4YZ -0.00239 0.00002 -0.00001 0.00000 -0.00002 112 11 H 1S 0.01158 0.00019 -0.00035 0.00002 0.00010 113 2S 0.01418 0.00004 -0.00054 -0.00005 0.00063 114 12 H 1S 0.01079 -0.00043 0.00028 0.00002 0.00030 115 2S 0.01178 -0.00072 0.00021 0.00003 0.00084 116 13 H 1S -0.00011 -0.00011 -0.00158 -0.00035 0.00220 117 2S -0.00264 -0.00164 -0.00038 -0.00072 0.00260 118 14 N 1S -0.00008 -0.00128 0.00072 -0.00084 -0.00191 119 2S 0.00038 0.00276 -0.00201 0.00207 0.00409 120 2PX -0.00023 0.00356 -0.00232 0.00072 0.00752 121 2PY 0.00043 0.00169 -0.00117 0.00068 0.00191 122 2PZ 0.00271 -0.00002 0.00003 -0.00001 0.00000 123 3S -0.00090 0.00521 -0.00580 0.00235 0.00610 124 3PX -0.00118 0.00280 -0.00243 0.00055 0.00221 125 3PY -0.00027 -0.00069 0.00069 -0.00034 0.00314 126 3PZ 0.00027 -0.00001 0.00001 0.00000 0.00001 127 4XX 0.00011 -0.00021 0.00033 0.00004 0.00005 128 4YY -0.00002 -0.00011 0.00014 -0.00018 -0.00015 129 4ZZ 0.00002 -0.00005 -0.00002 -0.00001 -0.00007 130 4XY -0.00006 -0.00016 0.00019 -0.00016 0.00075 131 4XZ 0.00594 0.00000 0.00000 -0.00001 0.00000 132 4YZ 0.00456 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00006 0.00000 0.00003 0.00017 -0.00014 134 2S -0.00008 0.00005 0.00003 -0.00026 0.00019 135 2PX -0.00030 -0.00201 0.00130 -0.00065 -0.00438 136 2PY -0.00067 -0.00049 0.00056 -0.00002 0.00023 137 2PZ -0.05005 0.00002 -0.00003 0.00005 -0.00002 138 3S -0.00048 -0.00115 0.00143 -0.00109 0.00137 139 3PX -0.00010 -0.00188 0.00130 -0.00058 -0.00334 140 3PY -0.00064 -0.00073 0.00091 -0.00034 0.00050 141 3PZ -0.03784 0.00002 -0.00003 0.00004 -0.00002 142 4XX 0.00004 0.00004 -0.00006 0.00003 -0.00009 143 4YY -0.00002 0.00004 -0.00002 0.00008 0.00000 144 4ZZ 0.00006 0.00001 -0.00003 0.00000 -0.00004 145 4XY 0.00000 0.00001 -0.00002 0.00002 0.00003 146 4XZ -0.00041 0.00000 0.00000 0.00000 0.00000 147 4YZ -0.00222 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00008 -0.00034 -0.00009 -0.00005 -0.00005 149 2S 0.00000 0.00075 -0.00020 0.00038 0.00014 150 2PX 0.00002 0.00244 -0.00126 0.00028 -0.00207 151 2PY -0.00100 0.00272 -0.00124 -0.00093 0.00290 152 2PZ -0.02161 0.00000 -0.00001 0.00001 0.00004 153 3S -0.00061 0.00170 -0.00067 0.00003 -0.00117 154 3PX -0.00003 0.00164 -0.00080 0.00004 -0.00230 155 3PY -0.00043 0.00160 -0.00078 -0.00047 0.00198 156 3PZ -0.01436 0.00000 -0.00001 0.00000 0.00003 157 4XX 0.00004 0.00021 -0.00015 0.00006 0.00017 158 4YY 0.00005 -0.00024 0.00013 0.00004 -0.00016 159 4ZZ 0.00003 -0.00008 0.00002 0.00001 0.00005 160 4XY -0.00003 -0.00006 0.00010 -0.00013 0.00004 161 4XZ 0.00040 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00126 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00047 62 4YZ 0.00019 0.00054 63 6 C 1S 0.00001 0.00000 2.05241 64 2S -0.00002 0.00000 -0.06108 0.32361 65 2PX 0.00002 -0.00005 0.00128 0.00162 0.41218 66 2PY -0.00001 0.00010 0.00485 -0.00365 0.00639 67 2PZ -0.00508 -0.00911 -0.00020 -0.00110 -0.00054 68 3S 0.00012 0.00024 -0.17970 0.27056 -0.04551 69 3PX 0.00026 0.00017 -0.00647 0.01018 0.15800 70 3PY -0.00001 0.00013 0.00676 -0.03645 -0.01867 71 3PZ -0.00404 -0.00577 -0.00069 0.00010 0.00053 72 4XX 0.00001 0.00001 -0.01771 -0.00190 0.00832 73 4YY 0.00000 0.00001 -0.02068 0.00288 -0.01101 74 4ZZ 0.00000 -0.00001 -0.01126 -0.01610 0.00059 75 4XY 0.00000 -0.00001 -0.00100 0.00166 0.01263 76 4XZ 0.00011 0.00037 -0.00002 -0.00003 0.00005 77 4YZ -0.00003 -0.00037 -0.00005 0.00008 -0.00008 78 7 H 1S -0.00013 0.00008 -0.00677 0.01450 -0.01998 79 2S -0.00010 0.00005 -0.01159 0.02227 -0.04115 80 8 C 1S -0.00001 -0.00005 0.01848 -0.03865 0.06122 81 2S 0.00002 0.00012 -0.03764 0.06841 -0.12971 82 2PX -0.00002 0.00004 -0.05329 0.10360 -0.13827 83 2PY 0.00007 0.00012 0.05850 -0.11953 0.18127 84 2PZ -0.00294 -0.01412 0.00021 -0.00055 0.00158 85 3S 0.00009 0.00000 -0.00248 0.04273 -0.09098 86 3PX -0.00001 -0.00006 -0.00177 0.02505 0.02585 87 3PY -0.00013 -0.00004 0.00602 -0.01894 -0.01048 88 3PZ -0.00210 -0.00882 0.00015 -0.00035 -0.00002 89 4XX 0.00000 -0.00001 -0.00107 0.00124 0.01256 90 4YY -0.00001 0.00001 -0.00224 0.00248 -0.00600 91 4ZZ 0.00000 -0.00001 0.00186 -0.00440 0.00383 92 4XY 0.00001 0.00000 0.00585 -0.01121 0.00795 93 4XZ 0.00003 -0.00014 0.00001 -0.00007 -0.00005 94 4YZ 0.00042 0.00006 -0.00001 0.00009 -0.00004 95 9 H 1S 0.00000 -0.00002 -0.00742 0.01614 0.02955 96 2S -0.00001 -0.00003 -0.01275 0.02596 0.06135 97 10 N 1S -0.00007 0.00002 -0.00413 0.00774 0.01430 98 2S 0.00016 -0.00004 0.00956 -0.01837 -0.03290 99 2PX 0.00006 -0.00005 -0.01763 0.03475 0.05493 100 2PY -0.00012 -0.00003 0.00148 -0.00397 -0.01960 101 2PZ -0.00098 0.00025 0.00161 -0.00254 -0.00475 102 3S 0.00027 -0.00010 0.01422 -0.02213 -0.07965 103 3PX -0.00019 -0.00022 -0.00811 0.01541 0.03417 104 3PY -0.00032 -0.00032 0.00111 -0.00072 -0.02930 105 3PZ -0.00092 0.00019 0.00213 -0.00353 -0.00721 106 4XX 0.00001 0.00000 -0.00230 0.00495 0.01167 107 4YY 0.00001 -0.00001 0.00167 -0.00341 -0.00645 108 4ZZ -0.00004 0.00001 -0.00006 -0.00002 0.00031 109 4XY 0.00000 0.00000 0.00003 -0.00003 -0.00117 110 4XZ 0.00003 0.00001 -0.00058 0.00122 0.00166 111 4YZ 0.00003 0.00006 -0.00018 0.00033 -0.00006 112 11 H 1S -0.00004 0.00004 -0.00967 0.01968 0.03416 113 2S 0.00029 0.00026 -0.01142 0.02382 0.05315 114 12 H 1S -0.00012 -0.00005 0.00701 -0.01340 -0.02184 115 2S -0.00032 -0.00036 0.00312 -0.00657 -0.02423 116 13 H 1S 0.00002 -0.00001 -0.06139 0.11592 -0.06704 117 2S 0.00005 0.00004 -0.00995 0.01756 -0.05155 118 14 N 1S -0.00001 0.00002 -0.00384 0.00563 -0.01481 119 2S 0.00003 -0.00004 0.00965 -0.01460 0.03578 120 2PX 0.00003 -0.00004 0.01735 -0.03572 0.06269 121 2PY 0.00000 -0.00002 0.00106 -0.00327 0.00853 122 2PZ -0.00200 -0.00205 -0.00009 0.00016 -0.00023 123 3S -0.00002 -0.00010 0.01496 -0.02172 0.10138 124 3PX -0.00001 -0.00001 0.00510 -0.01048 0.02252 125 3PY 0.00002 -0.00001 0.00413 -0.00492 0.06646 126 3PZ -0.00126 -0.00094 -0.00010 0.00020 -0.00011 127 4XX 0.00000 0.00000 -0.00101 0.00224 -0.00665 128 4YY 0.00000 0.00000 0.00018 -0.00062 -0.00003 129 4ZZ 0.00000 0.00000 0.00018 -0.00055 0.00044 130 4XY 0.00000 0.00000 0.00066 -0.00114 0.00353 131 4XZ -0.00013 -0.00068 0.00000 -0.00002 0.00011 132 4YZ -0.00017 -0.00025 0.00001 0.00002 0.00002 133 15 O 1S 0.00000 0.00000 -0.00127 0.00316 -0.00374 134 2S 0.00001 0.00001 0.00343 -0.00804 0.00611 135 2PX -0.00001 0.00005 0.01351 -0.03146 0.03149 136 2PY 0.00002 0.00002 -0.00294 0.01025 -0.00672 137 2PZ 0.00176 0.00326 -0.00012 -0.00004 -0.00044 138 3S 0.00003 0.00004 0.00319 -0.00731 0.03776 139 3PX 0.00000 0.00004 0.00855 -0.01997 0.02277 140 3PY 0.00002 0.00002 -0.00234 0.00768 0.00282 141 3PZ 0.00148 0.00255 -0.00005 -0.00010 -0.00042 142 4XX 0.00000 0.00000 -0.00001 -0.00023 -0.00171 143 4YY 0.00000 0.00000 0.00025 0.00000 0.00030 144 4ZZ 0.00000 0.00000 0.00029 -0.00073 -0.00033 145 4XY 0.00000 0.00000 0.00121 -0.00234 0.00372 146 4XZ -0.00002 -0.00005 0.00000 0.00000 0.00000 147 4YZ 0.00002 0.00008 -0.00001 0.00000 -0.00004 148 16 O 1S 0.00000 0.00000 0.00062 -0.00064 0.00354 149 2S 0.00001 -0.00001 -0.00146 0.00147 -0.00561 150 2PX 0.00001 0.00000 -0.01258 0.02653 -0.04132 151 2PY 0.00003 0.00000 -0.00343 0.00575 -0.00289 152 2PZ -0.00123 0.00242 0.00006 0.00003 -0.00016 153 3S 0.00000 0.00002 -0.00374 0.00347 -0.04881 154 3PX 0.00000 0.00001 -0.00970 0.01978 -0.04583 155 3PY 0.00002 -0.00001 -0.00246 0.00547 0.00393 156 3PZ -0.00058 0.00196 0.00006 -0.00001 -0.00014 157 4XX 0.00000 0.00000 0.00014 -0.00012 0.00112 158 4YY 0.00000 0.00000 -0.00006 0.00008 0.00086 159 4ZZ 0.00000 0.00000 0.00012 -0.00037 0.00124 160 4XY 0.00000 0.00000 0.00022 -0.00051 0.00133 161 4XZ -0.00009 -0.00002 0.00000 0.00001 -0.00002 162 4YZ 0.00007 -0.00007 0.00000 0.00000 0.00002 66 67 68 69 70 66 2PY 0.42868 67 2PZ 0.00059 0.35571 68 3S -0.01123 0.00415 0.31247 69 3PX -0.06292 -0.00425 -0.00875 0.13440 70 3PY 0.14824 0.00569 -0.00629 -0.05400 0.08046 71 3PZ -0.00146 0.24648 0.00387 -0.00254 0.00379 72 4XX 0.00872 -0.00044 -0.00278 0.00069 0.00246 73 4YY -0.01576 -0.00028 0.00423 -0.00094 -0.00491 74 4ZZ 0.00018 0.00013 -0.01213 0.00015 0.00154 75 4XY -0.01343 0.00012 0.00115 0.00433 -0.00410 76 4XZ -0.00013 0.00175 0.00056 0.00008 0.00029 77 4YZ -0.00002 0.00912 0.00011 -0.00010 0.00004 78 7 H 1S 0.02465 0.00016 0.05275 -0.03498 0.02551 79 2S 0.04406 0.00036 0.05539 -0.03060 0.02547 80 8 C 1S -0.05564 -0.00020 0.00880 0.00792 0.00148 81 2S 0.11590 -0.00006 0.02053 -0.01493 0.02101 82 2PX 0.17346 0.00107 0.10377 -0.07787 0.06238 83 2PY -0.14818 -0.00166 -0.15066 0.12933 -0.04930 84 2PZ -0.00179 0.21633 -0.00657 -0.00302 -0.00335 85 3S 0.07905 -0.00381 0.00300 0.02940 -0.00204 86 3PX 0.04470 0.00008 -0.01486 0.00329 -0.01058 87 3PY 0.05574 0.00421 0.00191 -0.05909 0.04427 88 3PZ 0.00036 0.13292 -0.00414 -0.00280 -0.00152 89 4XX 0.00552 -0.00004 -0.00026 0.00203 0.00046 90 4YY -0.01107 0.00002 0.00268 -0.00074 -0.00329 91 4ZZ -0.00438 -0.00014 -0.00167 0.00061 -0.00053 92 4XY -0.00622 -0.00015 -0.01417 0.00383 -0.00292 93 4XZ 0.00000 0.00871 0.00012 -0.00006 0.00017 94 4YZ 0.00000 -0.01343 -0.00036 0.00013 -0.00041 95 9 H 1S 0.01296 0.00006 0.04890 0.03037 0.00987 96 2S 0.02480 0.00486 0.05222 0.03844 0.01029 97 10 N 1S -0.00618 -0.00781 0.02128 -0.00121 0.00705 98 2S 0.01336 0.01842 -0.04304 0.00102 -0.01201 99 2PX -0.00970 0.01347 0.10820 0.02131 0.01919 100 2PY -0.00825 -0.00770 0.02244 0.00382 -0.00829 101 2PZ 0.00238 -0.10431 -0.00193 -0.00708 -0.00348 102 3S 0.04677 0.03349 -0.06455 -0.00854 -0.01245 103 3PX -0.00761 0.02495 0.05562 0.00543 0.01404 104 3PY -0.00306 -0.00831 0.00835 -0.00631 -0.00574 105 3PZ 0.00505 -0.11122 -0.00622 -0.00787 -0.00309 106 4XX -0.00040 0.00033 0.00439 0.00597 -0.00162 107 4YY -0.00132 0.00063 -0.00371 -0.00377 0.00082 108 4ZZ -0.00018 -0.00332 0.00173 -0.00059 0.00068 109 4XY -0.00055 0.00040 0.00159 0.00005 0.00023 110 4XZ 0.00001 -0.00542 0.00389 0.00087 0.00050 111 4YZ -0.00076 0.00369 0.00261 0.00026 0.00007 112 11 H 1S -0.00263 -0.01643 0.05265 0.02086 0.00120 113 2S -0.00507 -0.02480 0.04311 0.02686 -0.00162 114 12 H 1S 0.00354 -0.01375 -0.04242 -0.01245 -0.00189 115 2S -0.01668 -0.00966 -0.01510 -0.01363 -0.00172 116 13 H 1S -0.26086 -0.00180 0.11016 0.01310 -0.09562 117 2S -0.20624 0.00129 0.02056 -0.00919 -0.05429 118 14 N 1S 0.00364 -0.00002 0.02504 -0.00035 0.01980 119 2S -0.01090 -0.00012 -0.05498 0.00398 -0.04521 120 2PX -0.01976 -0.00010 -0.06213 0.03844 -0.00783 121 2PY -0.00146 0.00012 0.03616 -0.05713 0.03786 122 2PZ -0.00015 -0.00006 0.00089 0.00053 -0.00022 123 3S 0.00435 0.00150 -0.07914 0.01912 -0.05243 124 3PX 0.02261 0.00087 -0.02506 -0.01977 0.00948 125 3PY -0.04018 -0.00050 -0.01478 0.05008 -0.02181 126 3PZ -0.00038 -0.00623 0.00037 0.00015 -0.00033 127 4XX 0.00220 0.00013 0.00050 -0.00323 0.00073 128 4YY 0.00048 -0.00004 0.00234 0.00179 0.00230 129 4ZZ -0.00095 -0.00011 0.00127 0.00098 0.00094 130 4XY -0.00655 -0.00003 -0.00110 0.01715 -0.00827 131 4XZ -0.00007 0.01078 -0.00031 -0.00019 -0.00016 132 4YZ -0.00001 0.00254 -0.00046 -0.00026 -0.00010 133 15 O 1S -0.00369 0.00005 -0.00036 0.00143 -0.01450 134 2S 0.01442 -0.00007 -0.00575 0.00580 0.02716 135 2PX 0.03161 -0.00058 -0.08921 -0.14193 0.06506 136 2PY -0.01533 -0.00033 -0.01709 0.08007 -0.07439 137 2PZ 0.00010 -0.05819 0.00610 0.00315 0.00151 138 3S -0.01231 -0.00061 0.00618 0.02340 0.03971 139 3PX 0.01782 -0.00061 -0.05568 -0.09445 0.04517 140 3PY -0.02061 -0.00034 -0.00361 0.05758 -0.04411 141 3PZ 0.00023 -0.03895 0.00434 0.00214 0.00123 142 4XX 0.00075 0.00005 -0.00041 -0.00435 0.00169 143 4YY 0.00074 0.00000 -0.00324 0.00501 -0.00616 144 4ZZ 0.00223 0.00003 0.00071 -0.00096 0.00145 145 4XY 0.00004 -0.00004 -0.00617 -0.00286 0.00087 146 4XZ 0.00002 0.00118 0.00008 0.00003 0.00002 147 4YZ 0.00002 -0.00248 0.00033 0.00012 0.00010 148 16 O 1S -0.00261 -0.00002 -0.00830 0.00266 -0.00772 149 2S 0.00633 0.00004 0.02354 -0.00980 0.01951 150 2PX 0.03116 0.00027 0.07293 -0.04401 0.01844 151 2PY -0.00375 0.00000 0.04647 0.09083 -0.01035 152 2PZ 0.00038 -0.04632 -0.00035 -0.00032 0.00118 153 3S 0.03099 0.00027 0.03780 -0.03134 0.04393 154 3PX 0.02813 0.00014 0.05536 -0.03684 0.01940 155 3PY -0.00728 -0.00002 0.03228 0.06554 -0.01371 156 3PZ 0.00038 -0.03444 -0.00034 -0.00026 0.00089 157 4XX -0.00040 -0.00001 0.00212 -0.00061 -0.00006 158 4YY -0.00033 -0.00001 -0.00335 -0.00243 -0.00151 159 4ZZ 0.00014 -0.00001 -0.00134 0.00097 -0.00007 160 4XY -0.00093 0.00001 -0.00037 0.00519 -0.00022 161 4XZ 0.00002 -0.00129 -0.00004 -0.00003 0.00001 162 4YZ -0.00002 0.00174 -0.00005 -0.00001 -0.00005 71 72 73 74 75 71 3PZ 0.17452 72 4XX -0.00042 0.00090 73 4YY -0.00009 -0.00067 0.00152 74 4ZZ 0.00005 0.00022 -0.00008 0.00093 75 4XY 0.00025 -0.00008 0.00028 -0.00009 0.00119 76 4XZ 0.00152 0.00001 0.00000 -0.00001 0.00000 77 4YZ 0.00584 -0.00002 0.00000 0.00000 0.00000 78 7 H 1S 0.00019 0.00108 -0.00291 -0.00030 0.00006 79 2S 0.00001 0.00060 -0.00271 -0.00066 -0.00121 80 8 C 1S 0.00033 -0.00105 -0.00209 0.00181 0.00571 81 2S -0.00100 0.00059 0.00334 -0.00444 -0.01176 82 2PX -0.00009 -0.00553 0.00405 -0.00534 -0.00836 83 2PY -0.00015 -0.00498 0.00873 0.00493 0.00824 84 2PZ 0.13215 -0.00035 -0.00011 0.00022 0.00011 85 3S -0.00373 0.00113 0.00096 -0.00275 -0.01063 86 3PX 0.00034 -0.00027 -0.00022 -0.00097 -0.00025 87 3PY 0.00325 0.00079 -0.00105 0.00066 -0.00001 88 3PZ 0.08192 -0.00023 -0.00009 0.00014 0.00003 89 4XX -0.00001 0.00083 -0.00103 0.00002 0.00022 90 4YY 0.00008 -0.00057 0.00087 -0.00015 0.00022 91 4ZZ -0.00010 -0.00009 -0.00010 0.00027 0.00040 92 4XY -0.00011 0.00028 -0.00018 0.00051 0.00028 93 4XZ 0.00603 -0.00001 0.00000 0.00000 0.00000 94 4YZ -0.01050 0.00002 0.00001 0.00000 -0.00002 95 9 H 1S 0.00028 0.00020 -0.00210 -0.00027 -0.00200 96 2S 0.00415 0.00085 -0.00338 -0.00057 -0.00167 97 10 N 1S -0.00702 -0.00113 0.00057 -0.00043 0.00155 98 2S 0.01654 0.00192 -0.00122 0.00099 -0.00322 99 2PX 0.01231 -0.00538 0.00262 -0.00110 0.00609 100 2PY -0.01088 0.00394 -0.00243 0.00001 -0.00415 101 2PZ -0.09116 0.00119 -0.00048 0.00003 -0.00149 102 3S 0.02811 0.00176 -0.00157 0.00114 -0.00714 103 3PX 0.02084 -0.00263 0.00130 -0.00049 0.00410 104 3PY -0.01006 0.00178 -0.00082 -0.00013 -0.00302 105 3PZ -0.09244 0.00123 -0.00056 0.00007 -0.00160 106 4XX 0.00042 0.00021 -0.00032 -0.00018 0.00028 107 4YY 0.00075 -0.00012 0.00032 0.00010 0.00010 108 4ZZ -0.00299 -0.00011 0.00004 0.00001 0.00006 109 4XY 0.00044 -0.00030 0.00014 0.00004 0.00003 110 4XZ -0.00366 -0.00017 0.00007 -0.00003 0.00018 111 4YZ 0.00231 0.00011 -0.00007 -0.00003 -0.00009 112 11 H 1S -0.01329 -0.00104 -0.00007 -0.00056 0.00157 113 2S -0.01901 -0.00038 -0.00065 -0.00082 0.00193 114 12 H 1S -0.00901 -0.00106 0.00137 0.00057 0.00035 115 2S -0.00698 -0.00162 0.00243 0.00012 0.00130 116 13 H 1S 0.00024 -0.00761 0.01374 -0.00580 0.00744 117 2S 0.00250 -0.00638 0.01136 -0.00149 0.00652 118 14 N 1S 0.00000 -0.00222 0.00162 -0.00084 -0.00030 119 2S -0.00014 0.00465 -0.00382 0.00205 0.00089 120 2PX 0.00003 0.00818 -0.00665 0.00087 0.00027 121 2PY 0.00056 0.00261 -0.00220 -0.00005 -0.00054 122 2PZ -0.00218 -0.00004 0.00003 0.00000 0.00001 123 3S 0.00132 0.00716 -0.00744 0.00239 0.00264 124 3PX 0.00091 0.00374 -0.00346 0.00032 0.00034 125 3PY 0.00009 0.00007 0.00065 0.00041 0.00227 126 3PZ -0.00508 0.00000 0.00002 -0.00001 -0.00001 127 4XX 0.00004 0.00038 -0.00028 -0.00015 -0.00058 128 4YY -0.00002 -0.00055 0.00057 0.00001 0.00023 129 4ZZ -0.00008 -0.00008 0.00001 -0.00002 0.00001 130 4XY -0.00010 -0.00004 0.00012 0.00013 -0.00002 131 4XZ 0.00736 -0.00002 0.00000 0.00001 0.00001 132 4YZ -0.00065 0.00000 0.00000 0.00001 0.00000 133 15 O 1S -0.00014 -0.00030 -0.00012 -0.00007 -0.00013 134 2S 0.00020 0.00058 -0.00008 0.00040 0.00051 135 2PX 0.00078 0.00148 0.00000 -0.00004 0.00315 136 2PY -0.00081 -0.00336 0.00285 0.00076 0.00068 137 2PZ -0.01687 0.00010 0.00001 -0.00009 0.00000 138 3S 0.00037 0.00009 0.00118 -0.00007 0.00164 139 3PX 0.00041 0.00034 0.00060 -0.00008 0.00230 140 3PY -0.00042 -0.00260 0.00254 0.00026 0.00077 141 3PZ -0.00976 0.00007 0.00000 -0.00006 0.00000 142 4XX 0.00004 0.00007 -0.00006 -0.00004 -0.00003 143 4YY -0.00006 -0.00012 0.00004 0.00015 0.00003 144 4ZZ -0.00001 0.00000 -0.00007 0.00002 -0.00008 145 4XY 0.00002 0.00026 -0.00018 0.00006 0.00017 146 4XZ 0.00110 0.00000 0.00000 0.00000 0.00000 147 4YZ -0.00073 0.00000 0.00000 0.00000 0.00000 148 16 O 1S -0.00006 -0.00010 0.00013 0.00015 0.00001 149 2S 0.00015 0.00019 -0.00012 -0.00024 0.00001 150 2PX 0.00023 -0.00404 0.00340 -0.00047 -0.00015 151 2PY -0.00038 -0.00240 0.00207 -0.00056 0.00023 152 2PZ -0.04929 0.00010 0.00001 -0.00002 -0.00002 153 3S 0.00020 0.00054 -0.00057 -0.00100 -0.00150 154 3PX 0.00005 -0.00317 0.00261 -0.00060 -0.00060 155 3PY -0.00029 -0.00204 0.00169 -0.00021 0.00040 156 3PZ -0.03621 0.00008 0.00000 -0.00002 -0.00002 157 4XX 0.00000 -0.00001 0.00001 0.00006 0.00007 158 4YY 0.00000 -0.00004 0.00005 0.00005 0.00005 159 4ZZ -0.00002 -0.00002 0.00001 0.00000 0.00002 160 4XY -0.00001 -0.00003 0.00003 -0.00004 0.00000 161 4XZ -0.00171 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00166 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XZ 0.00067 77 4YZ -0.00011 0.00034 78 7 H 1S 0.00000 0.00000 0.21324 79 2S 0.00004 0.00000 0.14598 0.12612 80 8 C 1S 0.00002 -0.00004 0.01042 0.01644 2.05198 81 2S -0.00001 0.00005 -0.02406 -0.02971 -0.06769 82 2PX -0.00007 0.00010 -0.00363 0.02367 -0.01490 83 2PY 0.00008 -0.00007 -0.05223 -0.08734 -0.00594 84 2PZ -0.01015 0.00985 -0.00027 -0.00076 0.00008 85 3S -0.00037 0.00002 -0.04018 -0.04868 -0.16770 86 3PX -0.00022 0.00003 -0.03269 -0.02401 -0.01495 87 3PY 0.00006 0.00006 0.00846 -0.01185 -0.00466 88 3PZ -0.00666 0.00601 0.00003 -0.00027 -0.00010 89 4XX 0.00000 0.00000 -0.00236 -0.00117 -0.01678 90 4YY 0.00001 0.00000 0.00571 0.00241 -0.01751 91 4ZZ 0.00000 0.00000 0.00053 0.00114 -0.01152 92 4XY 0.00000 -0.00001 -0.00755 -0.00800 0.00035 93 4XZ 0.00017 0.00023 -0.00003 -0.00003 0.00001 94 4YZ -0.00035 -0.00012 0.00004 0.00000 -0.00004 95 9 H 1S -0.00005 -0.00001 -0.00906 -0.01620 -0.00074 96 2S 0.00002 0.00008 -0.01875 -0.02732 0.00304 97 10 N 1S 0.00025 -0.00019 -0.00124 -0.00248 0.00209 98 2S -0.00060 0.00041 0.00373 0.00601 -0.00468 99 2PX -0.00004 0.00040 -0.00126 -0.00710 0.00898 100 2PY -0.00015 -0.00021 0.00167 0.00725 -0.00322 101 2PZ 0.00350 -0.00224 0.00107 0.00390 -0.00103 102 3S -0.00081 0.00075 0.00362 0.01900 -0.01455 103 3PX -0.00012 0.00054 0.00151 -0.00607 0.00614 104 3PY -0.00027 -0.00012 -0.00091 0.00447 -0.00408 105 3PZ 0.00151 -0.00235 0.00158 0.00449 -0.00160 106 4XX -0.00007 0.00001 -0.00010 -0.00052 0.00109 107 4YY -0.00007 0.00002 -0.00022 -0.00058 -0.00041 108 4ZZ 0.00017 -0.00008 0.00024 0.00016 -0.00002 109 4XY 0.00003 0.00001 0.00009 -0.00001 -0.00002 110 4XZ -0.00030 -0.00009 0.00005 -0.00015 0.00025 111 4YZ 0.00031 0.00005 -0.00002 0.00013 -0.00004 112 11 H 1S 0.00011 -0.00026 0.00009 -0.00142 0.00425 113 2S -0.00008 -0.00045 -0.00322 -0.00554 0.00563 114 12 H 1S 0.00012 -0.00023 -0.00094 -0.00215 -0.00193 115 2S -0.00036 -0.00009 -0.00438 -0.00583 -0.00060 116 13 H 1S 0.00004 0.00003 -0.01147 -0.01681 0.00961 117 2S 0.00011 0.00004 -0.01738 -0.02658 0.01576 118 14 N 1S 0.00000 0.00000 0.00515 0.01339 0.01048 119 2S 0.00001 -0.00001 -0.01106 -0.02995 -0.01894 120 2PX -0.00003 -0.00004 -0.02239 -0.00902 -0.05811 121 2PY -0.00001 0.00000 -0.00936 -0.02411 -0.01834 122 2PZ -0.00282 0.00051 -0.00009 0.00011 0.00020 123 3S -0.00004 0.00000 -0.03415 -0.05776 -0.01614 124 3PX 0.00001 -0.00001 -0.01200 -0.00752 -0.01862 125 3PY -0.00004 -0.00001 -0.02242 -0.01660 -0.00679 126 3PZ -0.00153 0.00002 -0.00001 0.00007 0.00013 127 4XX 0.00000 0.00001 0.00128 -0.00306 -0.00896 128 4YY 0.00000 0.00000 -0.00062 0.00490 0.00423 129 4ZZ 0.00000 0.00000 0.00023 0.00066 0.00151 130 4XY 0.00000 0.00000 -0.00198 -0.00164 -0.00537 131 4XZ -0.00054 0.00046 0.00000 -0.00003 0.00005 132 4YZ -0.00004 0.00019 0.00000 0.00001 0.00000 133 15 O 1S 0.00000 0.00000 0.00050 -0.00294 -0.00244 134 2S 0.00000 -0.00001 -0.00091 0.00799 0.00776 135 2PX -0.00004 -0.00006 0.01011 -0.00432 0.02884 136 2PY 0.00003 0.00001 -0.00075 0.01602 0.01425 137 2PZ 0.00024 -0.00271 0.00012 -0.00014 -0.00022 138 3S -0.00002 -0.00003 -0.00950 0.00629 0.00060 139 3PX -0.00003 -0.00004 0.00802 -0.00214 0.02482 140 3PY 0.00002 0.00000 -0.00319 0.01182 0.00678 141 3PZ 0.00054 -0.00194 0.00012 -0.00011 -0.00016 142 4XX 0.00000 0.00000 0.00032 -0.00007 0.00034 143 4YY 0.00000 0.00000 0.00023 0.00047 0.00161 144 4ZZ 0.00000 0.00000 -0.00016 0.00012 0.00048 145 4XY 0.00000 0.00000 -0.00007 -0.00021 0.00052 146 4XZ -0.00006 0.00003 0.00000 0.00000 0.00000 147 4YZ -0.00007 -0.00010 0.00000 0.00000 -0.00001 148 16 O 1S 0.00000 0.00000 0.00227 -0.00874 -0.00249 149 2S -0.00001 0.00001 -0.00764 0.01318 0.00783 150 2PX 0.00002 0.00003 -0.00243 0.03201 0.03211 151 2PY 0.00001 0.00001 -0.01944 0.06334 0.00493 152 2PZ 0.00320 -0.00158 -0.00007 0.00015 -0.00008 153 3S 0.00002 0.00000 0.00432 0.03938 0.00176 154 3PX 0.00002 0.00002 0.00412 0.03180 0.02471 155 3PY 0.00000 0.00001 -0.01540 0.03711 0.00849 156 3PZ 0.00257 -0.00118 -0.00003 0.00012 -0.00010 157 4XX 0.00000 0.00000 -0.00111 0.00025 0.00117 158 4YY 0.00000 0.00000 0.00040 -0.00375 0.00075 159 4ZZ 0.00000 0.00000 -0.00133 -0.00083 0.00047 160 4XY 0.00000 0.00000 0.00057 0.00239 -0.00093 161 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 162 4YZ -0.00008 0.00006 0.00001 0.00000 0.00000 81 82 83 84 85 81 2S 0.34802 82 2PX 0.02846 0.36087 83 2PY 0.01151 -0.02996 0.45290 84 2PZ -0.00070 -0.00040 0.00055 0.38005 85 3S 0.27585 -0.01141 0.00557 0.00239 0.33033 86 3PX -0.00278 0.06614 0.02016 0.00140 -0.04607 87 3PY 0.00060 0.02794 -0.01302 0.00074 -0.02391 88 3PZ -0.00024 0.00048 -0.00106 0.23482 0.00190 89 4XX -0.00338 -0.01579 -0.01227 -0.00002 -0.00378 90 4YY -0.00225 0.00681 0.00891 -0.00008 -0.00190 91 4ZZ -0.01601 0.00115 0.00050 0.00007 -0.01006 92 4XY -0.00059 -0.01461 0.00712 0.00002 -0.00049 93 4XZ -0.00004 0.00011 0.00003 0.00279 -0.00012 94 4YZ 0.00011 0.00008 0.00008 0.00058 0.00038 95 9 H 1S 0.00239 0.00913 0.00020 0.00041 0.00871 96 2S -0.00424 0.00742 0.00208 0.00048 0.00461 97 10 N 1S -0.00474 -0.00746 0.00651 -0.00073 -0.01585 98 2S 0.01013 0.01443 -0.01572 0.00164 0.03096 99 2PX -0.02166 -0.02365 0.02506 0.00199 -0.04979 100 2PY 0.01013 0.01186 -0.00920 0.00097 0.01019 101 2PZ 0.00425 0.00392 -0.00440 -0.01045 -0.00107 102 3S 0.03216 0.06131 -0.03564 0.00333 0.05299 103 3PX -0.01640 -0.02286 0.01105 0.00485 -0.03200 104 3PY 0.01015 0.01913 -0.01299 0.00771 0.00868 105 3PZ 0.00515 0.00591 -0.00580 -0.00721 0.00140 106 4XX -0.00241 -0.00329 0.00279 0.00013 -0.00126 107 4YY 0.00067 0.00029 -0.00071 0.00025 0.00072 108 4ZZ -0.00020 -0.00086 -0.00016 -0.00055 -0.00141 109 4XY -0.00020 -0.00010 -0.00012 -0.00011 -0.00083 110 4XZ -0.00068 -0.00064 0.00057 0.00023 -0.00144 111 4YZ 0.00013 0.00010 -0.00007 -0.00162 -0.00049 112 11 H 1S -0.00948 -0.01035 0.01061 -0.00043 -0.01667 113 2S -0.01234 -0.01672 0.01631 -0.00485 -0.01552 114 12 H 1S 0.00304 0.00338 -0.00344 0.00090 0.01108 115 2S 0.00087 -0.00066 0.00307 0.00859 0.00169 116 13 H 1S -0.02326 -0.03083 0.03948 -0.00003 -0.02604 117 2S -0.02940 -0.03052 0.08871 -0.00084 -0.04249 118 14 N 1S -0.01950 0.06081 0.01954 -0.00011 0.00959 119 2S 0.03546 -0.13672 -0.04354 0.00026 -0.03006 120 2PX 0.11860 -0.29484 -0.09608 0.00085 0.07691 121 2PY 0.03772 -0.09493 -0.02547 0.00030 0.01836 122 2PZ -0.00052 0.00115 0.00021 0.07869 -0.00003 123 3S 0.02320 -0.20820 -0.07397 0.00097 -0.02054 124 3PX 0.02519 -0.08449 -0.06028 -0.00048 -0.03402 125 3PY 0.00897 -0.05618 0.07998 0.00069 -0.00582 126 3PZ -0.00021 0.00027 -0.00001 0.03669 0.00020 127 4XX 0.01622 -0.01101 -0.00976 0.00014 0.02801 128 4YY -0.00968 0.01842 0.01208 -0.00001 -0.02264 129 4ZZ -0.00225 0.00082 0.00037 -0.00007 0.00245 130 4XY 0.01057 -0.01622 0.00513 0.00002 0.02193 131 4XZ -0.00012 0.00007 0.00005 0.01769 0.00004 132 4YZ 0.00003 -0.00004 -0.00003 0.00561 -0.00011 133 15 O 1S 0.00494 -0.00744 -0.00869 0.00008 0.01378 134 2S -0.01511 0.02640 0.01809 -0.00015 -0.03055 135 2PX -0.06465 0.10175 0.05863 -0.00040 -0.24550 136 2PY -0.03157 0.06696 0.03279 -0.00034 -0.03839 137 2PZ 0.00026 -0.00059 -0.00034 -0.06033 0.00246 138 3S -0.00479 0.00785 0.08124 -0.00035 -0.02487 139 3PX -0.05215 0.08618 0.05641 -0.00032 -0.17014 140 3PY -0.01671 0.03944 0.04319 -0.00035 -0.02487 141 3PZ 0.00018 -0.00038 -0.00041 -0.05127 0.00165 142 4XX 0.00007 -0.00033 -0.00347 0.00006 -0.00177 143 4YY -0.00307 0.00432 0.00074 0.00001 -0.00440 144 4ZZ -0.00061 0.00153 -0.00081 0.00003 0.00021 145 4XY -0.00066 -0.00348 0.00044 0.00004 -0.00851 146 4XZ -0.00001 0.00003 0.00000 0.00176 0.00005 147 4YZ 0.00001 0.00000 -0.00002 -0.00034 0.00012 148 16 O 1S 0.00508 -0.01100 0.00276 0.00002 0.01320 149 2S -0.01531 0.03210 0.00020 0.00010 -0.03042 150 2PX -0.07165 0.13706 0.01622 -0.00051 -0.22144 151 2PY -0.01193 0.00777 -0.00338 -0.00018 -0.09018 152 2PZ 0.00056 -0.00047 -0.00012 -0.05971 -0.00214 153 3S -0.00637 0.05044 -0.06050 -0.00091 -0.02793 154 3PX -0.05311 0.11520 -0.00269 -0.00063 -0.15310 155 3PY -0.01649 0.01356 0.01208 0.00019 -0.06369 156 3PZ 0.00047 -0.00038 -0.00013 -0.05080 -0.00152 157 4XX -0.00147 -0.00233 0.00044 0.00003 -0.00936 158 4YY -0.00145 0.00409 0.00400 0.00001 0.00290 159 4ZZ -0.00061 0.00093 0.00134 0.00005 0.00039 160 4XY 0.00199 -0.00241 0.00113 0.00005 0.00510 161 4XZ 0.00000 0.00003 -0.00001 0.00128 -0.00008 162 4YZ -0.00002 -0.00001 0.00000 0.00128 0.00006 86 87 88 89 90 86 3PX 0.08964 87 3PY 0.01123 0.07142 88 3PZ 0.00101 0.00102 0.14696 89 4XX 0.00169 0.00128 0.00000 0.00222 90 4YY -0.00006 -0.00109 -0.00008 -0.00106 0.00133 91 4ZZ -0.00058 -0.00020 0.00003 -0.00001 0.00029 92 4XY 0.00139 -0.00061 -0.00004 0.00069 -0.00029 93 4XZ 0.00002 0.00009 0.00223 -0.00001 0.00001 94 4YZ 0.00000 -0.00025 0.00046 -0.00001 0.00000 95 9 H 1S -0.00507 -0.00003 0.00014 0.00121 -0.00043 96 2S 0.00484 0.00464 0.00032 0.00291 -0.00127 97 10 N 1S -0.00151 0.01036 -0.00133 0.00040 -0.00003 98 2S 0.00276 -0.02042 0.00298 -0.00082 0.00008 99 2PX -0.00395 0.04098 0.00313 0.00274 -0.00092 100 2PY -0.02337 -0.01500 0.00122 -0.00153 0.00056 101 2PZ -0.01022 -0.00150 -0.01826 -0.00028 -0.00003 102 3S 0.01193 -0.04107 0.00514 -0.00312 0.00036 103 3PX -0.00292 0.03066 0.00491 0.00211 -0.00064 104 3PY -0.01055 -0.01016 0.00477 -0.00158 0.00069 105 3PZ -0.00797 -0.00276 -0.01292 -0.00038 -0.00003 106 4XX 0.00052 -0.00138 0.00024 0.00043 -0.00016 107 4YY -0.00033 0.00188 0.00030 -0.00022 0.00012 108 4ZZ -0.00036 0.00111 -0.00080 0.00005 -0.00003 109 4XY 0.00045 0.00060 -0.00009 0.00002 0.00001 110 4XZ -0.00015 0.00134 0.00051 0.00010 -0.00004 111 4YZ -0.00121 0.00000 -0.00127 -0.00003 0.00002 112 11 H 1S -0.00561 0.00921 -0.00062 0.00159 -0.00064 113 2S -0.00200 0.00403 -0.00351 0.00207 -0.00078 114 12 H 1S 0.01053 -0.00055 -0.00109 -0.00050 0.00025 115 2S 0.00261 0.00678 0.00466 -0.00106 0.00084 116 13 H 1S -0.01730 -0.03214 -0.00071 -0.00606 0.00925 117 2S -0.02207 -0.00442 -0.00099 -0.00673 0.00775 118 14 N 1S -0.04882 -0.01603 0.00006 -0.00619 0.00288 119 2S 0.11132 0.03594 -0.00016 0.01513 -0.00612 120 2PX -0.07276 -0.05299 0.00022 0.01859 -0.01022 121 2PY -0.05368 0.08552 0.00057 0.01156 -0.00904 122 2PZ 0.00030 -0.00032 0.02630 -0.00013 0.00000 123 3S 0.11683 0.04218 0.00049 0.02197 -0.01063 124 3PX 0.01773 0.01501 -0.00023 0.01027 -0.00476 125 3PY 0.00848 -0.01596 0.00001 0.00365 -0.00206 126 3PZ -0.00017 -0.00020 0.01112 -0.00007 0.00000 127 4XX -0.01115 0.00215 0.00016 0.00005 -0.00036 128 4YY 0.00698 -0.00348 -0.00006 -0.00073 0.00069 129 4ZZ -0.00572 -0.00196 -0.00004 -0.00040 0.00008 130 4XY -0.00385 -0.01137 -0.00004 0.00014 -0.00025 131 4XZ 0.00009 0.00009 0.01157 0.00000 0.00000 132 4YZ 0.00008 -0.00002 0.00377 0.00000 0.00000 133 15 O 1S 0.01108 0.00492 0.00007 0.00007 -0.00077 134 2S -0.01104 -0.02262 -0.00017 -0.00104 0.00161 135 2PX 0.07124 0.08274 -0.00036 -0.00267 0.00593 136 2PY 0.12310 -0.06114 -0.00091 -0.00512 0.00537 137 2PZ -0.00225 0.00020 -0.05241 -0.00001 -0.00005 138 3S -0.05773 -0.03313 -0.00040 -0.00114 0.00101 139 3PX 0.04635 0.05655 -0.00028 -0.00338 0.00475 140 3PY 0.06276 -0.04354 -0.00070 -0.00348 0.00328 141 3PZ -0.00149 0.00026 -0.04031 0.00000 -0.00003 142 4XX -0.00132 0.00229 0.00005 0.00007 -0.00003 143 4YY 0.01348 -0.00239 -0.00005 -0.00010 0.00028 144 4ZZ -0.00120 0.00124 0.00004 0.00000 -0.00011 145 4XY 0.00298 0.00049 -0.00001 0.00032 0.00006 146 4XZ -0.00002 0.00002 0.00083 0.00000 0.00000 147 4YZ -0.00015 0.00003 -0.00155 0.00000 0.00000 148 16 O 1S 0.01153 0.00230 -0.00001 -0.00064 -0.00009 149 2S -0.02120 0.01217 0.00014 0.00019 0.00040 150 2PX 0.12002 0.05424 -0.00040 0.00486 -0.00194 151 2PY -0.00259 -0.11104 -0.00068 0.00275 -0.00078 152 2PZ 0.00014 -0.00060 -0.05005 -0.00001 0.00000 153 3S -0.06176 -0.00647 -0.00027 -0.00166 0.00179 154 3PX 0.07107 0.02895 -0.00039 0.00119 -0.00003 155 3PY 0.01193 -0.06828 -0.00030 0.00164 -0.00053 156 3PZ 0.00010 -0.00043 -0.03860 0.00001 0.00000 157 4XX 0.00517 0.00290 0.00000 0.00089 -0.00050 158 4YY 0.00458 0.00451 0.00002 -0.00047 0.00028 159 4ZZ -0.00041 -0.00148 0.00002 -0.00017 0.00006 160 4XY -0.00638 -0.00726 0.00001 -0.00039 0.00019 161 4XZ 0.00003 -0.00003 -0.00012 0.00000 0.00000 162 4YZ -0.00001 0.00001 0.00169 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00094 92 4XY -0.00013 0.00158 93 4XZ 0.00000 0.00000 0.00062 94 4YZ 0.00001 0.00000 -0.00018 0.00106 95 9 H 1S 0.00002 0.00085 0.00000 -0.00001 0.21689 96 2S -0.00006 0.00190 0.00014 -0.00033 0.17024 97 10 N 1S 0.00007 0.00016 -0.00029 0.00055 0.00647 98 2S -0.00016 -0.00036 0.00069 -0.00131 -0.01401 99 2PX -0.00010 0.00023 0.00043 -0.00093 0.00462 100 2PY 0.00046 0.00017 -0.00024 0.00055 -0.02151 101 2PZ 0.00038 0.00016 -0.00399 0.00737 -0.00290 102 3S -0.00069 -0.00216 0.00127 -0.00219 -0.03420 103 3PX -0.00001 0.00056 0.00073 -0.00162 -0.00003 104 3PY 0.00012 -0.00022 -0.00036 0.00084 -0.01414 105 3PZ 0.00031 0.00004 -0.00412 0.00726 -0.00474 106 4XX 0.00003 0.00008 0.00002 -0.00004 0.00120 107 4YY -0.00001 0.00001 0.00003 -0.00005 -0.00022 108 4ZZ 0.00001 0.00002 -0.00013 0.00024 0.00014 109 4XY -0.00002 -0.00001 0.00001 -0.00003 0.00107 110 4XZ 0.00000 0.00001 -0.00015 0.00027 -0.00028 111 4YZ 0.00002 0.00002 0.00012 -0.00021 -0.00062 112 11 H 1S 0.00010 0.00027 -0.00058 0.00104 -0.00014 113 2S 0.00016 0.00068 -0.00072 0.00143 0.01555 114 12 H 1S -0.00022 -0.00020 -0.00054 0.00095 0.00556 115 2S -0.00007 -0.00005 -0.00045 0.00087 0.00330 116 13 H 1S 0.00041 -0.00175 -0.00003 0.00008 -0.01171 117 2S 0.00109 0.00082 0.00008 -0.00014 -0.01790 118 14 N 1S 0.00183 -0.00379 0.00002 0.00002 -0.00085 119 2S -0.00372 0.00886 -0.00006 -0.00003 0.00363 120 2PX -0.00945 0.01621 -0.00015 -0.00010 0.00407 121 2PY -0.00295 -0.00427 -0.00006 0.00000 0.00140 122 2PZ 0.00010 -0.00007 -0.01364 -0.00411 0.00001 123 3S -0.00460 0.01377 -0.00005 -0.00019 -0.00101 124 3PX -0.00345 0.00677 -0.00003 -0.00014 0.00095 125 3PY -0.00106 0.00103 -0.00003 0.00001 -0.00239 126 3PZ 0.00005 -0.00003 -0.00740 -0.00210 0.00008 127 4XX -0.00053 0.00000 0.00000 0.00000 -0.00036 128 4YY 0.00040 -0.00044 0.00001 0.00001 0.00024 129 4ZZ 0.00016 -0.00019 0.00000 0.00000 0.00047 130 4XY -0.00038 0.00047 0.00000 0.00000 -0.00031 131 4XZ 0.00000 0.00000 0.00050 0.00003 0.00003 132 4YZ 0.00000 0.00000 0.00003 0.00040 0.00000 133 15 O 1S -0.00061 -0.00049 0.00000 0.00000 -0.00041 134 2S 0.00144 0.00037 0.00000 0.00000 0.00132 135 2PX 0.00028 0.00624 -0.00003 -0.00005 0.00216 136 2PY 0.00195 0.00262 -0.00002 -0.00004 -0.00163 137 2PZ -0.00003 -0.00004 -0.00767 -0.00537 -0.00008 138 3S 0.00098 -0.00188 0.00001 0.00002 0.00055 139 3PX 0.00087 0.00288 -0.00002 -0.00002 0.00195 140 3PY 0.00105 0.00055 0.00000 -0.00002 -0.00172 141 3PZ -0.00003 -0.00002 -0.00403 -0.00360 -0.00008 142 4XX -0.00008 0.00011 0.00000 0.00000 -0.00006 143 4YY 0.00017 0.00033 0.00000 0.00000 0.00001 144 4ZZ 0.00004 -0.00017 0.00001 0.00001 0.00008 145 4XY -0.00017 0.00078 -0.00001 0.00000 0.00034 146 4XZ 0.00000 0.00000 -0.00011 -0.00013 0.00000 147 4YZ 0.00000 -0.00001 -0.00075 -0.00037 -0.00001 148 16 O 1S -0.00061 0.00065 0.00000 0.00000 -0.00044 149 2S 0.00145 -0.00167 0.00001 0.00001 0.00112 150 2PX 0.00134 -0.00964 0.00002 0.00002 0.00157 151 2PY -0.00150 0.00140 -0.00002 -0.00005 0.00229 152 2PZ 0.00004 -0.00001 -0.00934 -0.00017 -0.00014 153 3S 0.00096 -0.00051 0.00002 -0.00005 0.00343 154 3PX 0.00129 -0.00684 0.00002 0.00001 0.00203 155 3PY -0.00039 -0.00009 -0.00001 -0.00001 0.00157 156 3PZ 0.00002 0.00000 -0.00532 0.00043 -0.00012 157 4XX -0.00013 -0.00019 0.00000 0.00000 0.00023 158 4YY 0.00023 -0.00011 0.00000 0.00000 -0.00036 159 4ZZ 0.00004 0.00011 0.00000 0.00000 0.00001 160 4XY -0.00008 0.00022 0.00000 0.00000 -0.00025 161 4XZ 0.00000 0.00000 -0.00061 -0.00004 0.00000 162 4YZ 0.00000 0.00000 0.00058 0.00012 0.00001 96 97 98 99 100 96 2S 0.15498 97 10 N 1S 0.00533 2.05815 98 2S -0.01028 -0.11341 0.38394 99 2PX 0.02401 -0.00436 0.01281 0.47874 100 2PY -0.01847 0.00361 -0.01062 0.00835 0.47879 101 2PZ -0.01341 0.02259 -0.05684 -0.03016 0.02223 102 3S -0.03121 -0.20662 0.44882 -0.02338 0.02192 103 3PX 0.01262 -0.00102 0.00612 0.25432 -0.01372 104 3PY -0.01454 0.00023 -0.00373 -0.01335 0.24948 105 3PZ -0.01420 0.02421 -0.06217 -0.04536 0.03276 106 4XX 0.00296 -0.01928 0.00524 0.01106 0.00821 107 4YY -0.00175 -0.01967 0.00617 -0.00576 -0.01385 108 4ZZ -0.00003 -0.00893 -0.01679 0.00189 -0.00126 109 4XY 0.00159 -0.00222 0.00503 0.01229 -0.01051 110 4XZ 0.00061 -0.00265 0.00581 0.02083 0.00393 111 4YZ -0.00035 0.00207 -0.00455 0.00389 0.02071 112 11 H 1S 0.01164 -0.05099 0.10693 0.25709 0.09101 113 2S 0.02295 0.00034 -0.00346 0.14796 0.05539 114 12 H 1S -0.00228 -0.05107 0.10716 -0.07413 -0.26587 115 2S -0.00497 0.00043 -0.00347 -0.04418 -0.15228 116 13 H 1S -0.02077 0.00643 -0.01410 0.02245 -0.00328 117 2S -0.02769 0.00490 -0.00965 0.01974 -0.01897 118 14 N 1S -0.00207 -0.00090 0.00075 -0.00317 0.00203 119 2S 0.00618 0.00141 -0.00052 0.00552 -0.00202 120 2PX 0.01189 0.00315 -0.00604 0.01229 -0.00810 121 2PY 0.00478 0.00068 -0.00061 0.00355 -0.00179 122 2PZ -0.00014 0.00067 -0.00157 -0.00095 0.00086 123 3S 0.01361 0.00897 -0.01599 0.03318 -0.02948 124 3PX 0.00811 0.00388 -0.00696 0.01564 -0.01267 125 3PY -0.00026 0.00031 -0.00101 -0.00011 -0.00868 126 3PZ -0.00022 0.00096 -0.00221 -0.00169 0.00081 127 4XX -0.00086 -0.00016 0.00040 -0.00117 0.00037 128 4YY 0.00018 -0.00025 0.00039 -0.00065 0.00098 129 4ZZ 0.00041 -0.00019 0.00027 -0.00046 0.00070 130 4XY -0.00057 0.00041 -0.00089 0.00160 -0.00051 131 4XZ 0.00003 0.00001 -0.00001 0.00005 0.00008 132 4YZ -0.00005 0.00002 -0.00004 -0.00001 0.00002 133 15 O 1S -0.00138 0.00010 -0.00021 0.00020 -0.00005 134 2S 0.00371 -0.00017 0.00055 -0.00079 0.00033 135 2PX 0.00543 -0.00129 0.00291 -0.00308 0.00051 136 2PY -0.00617 0.00013 -0.00022 -0.00033 0.00143 137 2PZ 0.00029 0.00031 -0.00066 -0.00088 -0.00001 138 3S 0.00326 -0.00119 0.00190 -0.00351 -0.00167 139 3PX 0.00345 -0.00146 0.00296 -0.00356 0.00257 140 3PY -0.00506 -0.00037 0.00053 -0.00198 -0.00020 141 3PZ 0.00031 -0.00010 0.00028 -0.00006 -0.00025 142 4XX -0.00001 0.00003 -0.00006 0.00000 0.00003 143 4YY -0.00028 0.00002 0.00006 -0.00021 -0.00018 144 4ZZ 0.00019 0.00001 -0.00004 -0.00014 -0.00004 145 4XY 0.00060 -0.00004 0.00010 -0.00004 -0.00003 146 4XZ 0.00002 -0.00003 0.00007 0.00005 -0.00002 147 4YZ 0.00001 0.00002 -0.00004 -0.00003 0.00002 148 16 O 1S -0.00111 0.00015 -0.00016 0.00067 -0.00021 149 2S 0.00309 -0.00040 0.00068 -0.00240 0.00060 150 2PX 0.00044 -0.00264 0.00622 -0.00998 0.00655 151 2PY 0.00417 -0.00008 -0.00124 0.00033 0.00061 152 2PZ -0.00004 -0.00067 0.00161 0.00073 -0.00150 153 3S 0.00510 -0.00065 0.00101 -0.00104 0.00354 154 3PX 0.00028 -0.00249 0.00545 -0.00881 0.00713 155 3PY 0.00256 -0.00035 -0.00020 -0.00147 0.00074 156 3PZ -0.00004 -0.00057 0.00135 0.00071 -0.00114 157 4XX 0.00038 -0.00004 0.00014 -0.00009 0.00023 158 4YY -0.00055 0.00003 0.00000 -0.00011 -0.00013 159 4ZZ 0.00015 0.00000 -0.00005 -0.00017 0.00001 160 4XY -0.00027 0.00004 -0.00021 0.00004 -0.00024 161 4XZ -0.00002 0.00001 -0.00004 -0.00002 0.00001 162 4YZ 0.00000 0.00003 -0.00006 -0.00004 0.00005 101 102 103 104 105 101 2PZ 0.66954 102 3S -0.11595 0.55923 103 3PX -0.06761 -0.01589 0.14233 104 3PY 0.05156 0.01591 -0.02040 0.13471 105 3PZ 0.53904 -0.10913 -0.06677 0.05048 0.44043 106 4XX -0.00626 0.00626 0.00580 0.00321 -0.00540 107 4YY -0.00669 0.00658 -0.00163 -0.00725 -0.00572 108 4ZZ 0.02317 -0.02089 -0.00053 0.00045 0.01899 109 4XY 0.00177 0.00454 0.00643 -0.00555 0.00032 110 4XZ -0.00359 0.00549 0.01083 0.00135 -0.00296 111 4YZ 0.00326 -0.00427 0.00131 0.01058 0.00240 112 11 H 1S 0.09602 0.10142 0.12268 0.04547 0.06479 113 2S 0.05914 -0.01981 0.07013 0.02600 0.04405 114 12 H 1S 0.08590 0.10244 -0.03745 -0.12839 0.06002 115 2S 0.05126 -0.02068 -0.02044 -0.07374 0.03955 116 13 H 1S -0.00331 -0.03105 0.01240 0.00069 -0.00505 117 2S -0.01024 -0.02690 0.01495 -0.00894 -0.01082 118 14 N 1S 0.00061 0.01117 -0.00534 0.00390 0.00087 119 2S -0.00062 -0.02390 0.01088 -0.00759 -0.00129 120 2PX -0.00196 -0.02830 0.01252 -0.01070 -0.00282 121 2PY -0.00048 -0.01585 0.00869 -0.00256 -0.00081 122 2PZ 0.00897 -0.00329 -0.00117 0.00050 0.01063 123 3S -0.00872 -0.04946 0.02904 -0.02397 -0.00930 124 3PX -0.00347 -0.01987 0.01417 -0.00901 -0.00362 125 3PY -0.00473 -0.00409 -0.00194 -0.00788 -0.00425 126 3PZ 0.01289 -0.00408 -0.00187 0.00101 0.01292 127 4XX 0.00019 0.00028 -0.00016 0.00036 0.00021 128 4YY 0.00031 0.00190 -0.00121 0.00066 0.00033 129 4ZZ 0.00021 0.00082 -0.00052 0.00052 0.00019 130 4XY -0.00029 -0.00144 -0.00007 -0.00099 -0.00042 131 4XZ 0.00006 -0.00003 0.00019 0.00046 0.00031 132 4YZ 0.00027 0.00007 -0.00001 0.00035 -0.00006 133 15 O 1S 0.00000 0.00110 -0.00041 0.00088 -0.00014 134 2S 0.00058 -0.00180 0.00035 -0.00212 0.00085 135 2PX 0.00109 -0.00236 0.01072 0.00391 0.00208 136 2PY -0.00008 0.00966 -0.00831 0.00011 -0.00028 137 2PZ 0.00344 -0.00288 -0.00168 -0.00442 0.00703 138 3S -0.00263 0.00065 -0.00275 -0.00432 -0.00172 139 3PX 0.00080 0.00116 0.00565 0.00404 0.00157 140 3PY -0.00116 0.00815 -0.00727 -0.00063 -0.00108 141 3PZ -0.00192 -0.00075 -0.00050 -0.00357 0.00080 142 4XX 0.00019 -0.00025 0.00033 0.00022 0.00017 143 4YY 0.00006 0.00037 -0.00046 -0.00026 0.00004 144 4ZZ 0.00022 0.00015 -0.00012 0.00007 0.00019 145 4XY -0.00002 -0.00061 0.00052 -0.00011 0.00001 146 4XZ -0.00039 0.00009 0.00009 -0.00005 -0.00029 147 4YZ 0.00022 -0.00017 -0.00007 -0.00020 0.00046 148 16 O 1S -0.00010 -0.00095 0.00079 -0.00026 -0.00013 149 2S 0.00034 0.00099 -0.00180 0.00022 0.00042 150 2PX 0.00178 0.01559 -0.00906 0.00590 0.00214 151 2PY -0.00025 0.01359 -0.01287 -0.00006 -0.00051 152 2PZ -0.00846 0.00337 0.00044 -0.00262 -0.01184 153 3S 0.00176 0.00548 -0.00128 0.00398 0.00173 154 3PX 0.00219 0.01526 -0.00797 0.00667 0.00245 155 3PY -0.00026 0.00993 -0.00993 -0.00008 -0.00039 156 3PZ -0.00728 0.00284 0.00042 -0.00195 -0.00979 157 4XX 0.00007 -0.00041 -0.00002 -0.00006 0.00004 158 4YY -0.00002 -0.00034 0.00036 -0.00004 0.00001 159 4ZZ 0.00006 0.00025 -0.00020 0.00007 0.00007 160 4XY -0.00006 0.00060 -0.00052 -0.00011 -0.00005 161 4XZ 0.00023 -0.00005 -0.00006 0.00001 0.00015 162 4YZ 0.00034 -0.00011 -0.00003 0.00013 0.00039 106 107 108 109 110 106 4XX 0.00108 107 4YY -0.00039 0.00118 108 4ZZ -0.00028 -0.00032 0.00154 109 4XY 0.00011 0.00012 0.00004 0.00072 110 4XZ 0.00066 -0.00023 -0.00023 0.00050 0.00123 111 4YZ 0.00034 -0.00074 0.00022 -0.00040 0.00007 112 11 H 1S 0.00876 -0.00548 0.00027 0.00657 0.01320 113 2S 0.00528 -0.00506 0.00264 0.00289 0.00700 114 12 H 1S -0.00607 0.01018 -0.00057 0.00573 -0.00383 115 2S -0.00516 0.00592 0.00212 0.00224 -0.00298 116 13 H 1S -0.00011 0.00118 0.00020 0.00077 0.00061 117 2S -0.00180 0.00285 -0.00001 0.00089 0.00042 118 14 N 1S -0.00054 0.00000 -0.00041 -0.00024 -0.00013 119 2S 0.00131 -0.00009 0.00090 0.00046 0.00024 120 2PX 0.00220 -0.00076 0.00036 -0.00007 0.00042 121 2PY 0.00008 0.00023 0.00007 0.00016 0.00016 122 2PZ -0.00006 -0.00007 0.00031 0.00002 0.00025 123 3S 0.00286 -0.00060 0.00139 0.00100 0.00109 124 3PX 0.00044 0.00015 0.00047 0.00042 0.00053 125 3PY 0.00190 -0.00115 -0.00020 0.00007 -0.00011 126 3PZ -0.00011 -0.00011 0.00045 0.00000 0.00017 127 4XX -0.00009 0.00004 0.00001 -0.00002 -0.00003 128 4YY -0.00008 0.00000 -0.00005 -0.00002 -0.00003 129 4ZZ 0.00002 -0.00003 -0.00004 -0.00004 -0.00001 130 4XY 0.00022 -0.00005 0.00004 -0.00002 0.00004 131 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00003 132 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00003 133 15 O 1S 0.00001 0.00004 0.00008 0.00000 0.00001 134 2S -0.00002 -0.00005 0.00003 0.00000 -0.00003 135 2PX -0.00107 0.00025 -0.00031 0.00019 0.00008 136 2PY 0.00028 -0.00007 0.00030 0.00010 -0.00010 137 2PZ -0.00003 -0.00010 0.00019 0.00013 -0.00010 138 3S 0.00087 -0.00080 -0.00044 -0.00008 -0.00016 139 3PX -0.00068 0.00005 -0.00032 0.00008 0.00001 140 3PY 0.00036 -0.00022 0.00001 0.00003 -0.00015 141 3PZ 0.00001 -0.00004 -0.00001 0.00010 -0.00014 142 4XX -0.00008 0.00005 0.00000 0.00000 0.00000 143 4YY 0.00003 0.00000 0.00005 0.00002 -0.00001 144 4ZZ -0.00004 0.00002 0.00000 -0.00001 -0.00001 145 4XY 0.00005 -0.00004 0.00000 0.00000 0.00001 146 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 147 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 148 16 O 1S 0.00010 0.00000 0.00009 0.00003 0.00003 149 2S -0.00015 0.00000 -0.00012 -0.00005 -0.00010 150 2PX -0.00155 0.00064 -0.00008 0.00032 -0.00036 151 2PY 0.00033 -0.00041 -0.00033 -0.00023 -0.00015 152 2PZ 0.00004 0.00003 -0.00024 0.00001 -0.00029 153 3S -0.00132 0.00069 -0.00020 -0.00014 0.00000 154 3PX -0.00155 0.00067 -0.00015 0.00014 -0.00029 155 3PY 0.00040 -0.00041 -0.00022 -0.00014 -0.00017 156 3PZ 0.00004 0.00003 -0.00021 0.00000 -0.00021 157 4XX 0.00002 0.00000 0.00001 0.00002 0.00000 158 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 159 4ZZ 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 160 4XY 0.00006 -0.00006 -0.00003 -0.00003 -0.00001 161 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 111 112 113 114 115 111 4YZ 0.00115 112 11 H 1S 0.00484 0.20583 113 2S 0.00342 0.10305 0.06532 114 12 H 1S -0.01302 -0.04078 -0.04504 0.20541 115 2S -0.00699 -0.04451 -0.02881 0.10161 0.06395 116 13 H 1S 0.00028 0.00583 0.00442 -0.00043 0.01557 117 2S -0.00043 -0.00119 -0.00383 0.01003 0.02010 118 14 N 1S 0.00004 -0.00162 -0.00184 0.00023 0.00078 119 2S 0.00000 0.00386 0.00422 -0.00128 -0.00244 120 2PX -0.00013 0.00684 0.01214 -0.00232 -0.00438 121 2PY 0.00000 0.00181 0.00108 -0.00039 -0.00091 122 2PZ -0.00025 0.00125 0.00126 0.00106 0.00076 123 3S -0.00080 0.01044 0.01496 0.00168 -0.00035 124 3PX -0.00030 0.00406 0.00477 0.00124 -0.00007 125 3PY -0.00045 0.00079 0.00538 0.00123 -0.00170 126 3PZ -0.00021 0.00134 0.00131 0.00160 0.00128 127 4XX 0.00001 -0.00048 -0.00046 0.00010 -0.00003 128 4YY 0.00002 -0.00019 -0.00045 -0.00009 0.00000 129 4ZZ 0.00002 0.00005 0.00011 -0.00023 -0.00015 130 4XY -0.00001 0.00069 0.00113 -0.00024 0.00042 131 4XZ -0.00011 0.00006 -0.00019 0.00014 0.00054 132 4YZ -0.00004 0.00005 -0.00007 0.00008 0.00031 133 15 O 1S 0.00001 -0.00004 -0.00001 0.00002 0.00129 134 2S -0.00002 -0.00017 -0.00036 0.00010 -0.00280 135 2PX 0.00011 -0.00142 -0.00440 0.00056 -0.00555 136 2PY -0.00002 -0.00056 -0.00041 0.00029 0.00370 137 2PZ 0.00050 0.00027 0.00254 -0.00027 -0.00401 138 3S -0.00020 -0.00018 0.00191 0.00007 -0.00509 139 3PX 0.00014 -0.00097 -0.00314 -0.00036 -0.00434 140 3PY -0.00010 -0.00102 -0.00016 0.00079 0.00232 141 3PZ 0.00044 -0.00029 0.00131 -0.00075 -0.00335 142 4XX 0.00001 -0.00008 -0.00020 0.00006 0.00010 143 4YY -0.00002 -0.00015 -0.00013 0.00019 0.00024 144 4ZZ 0.00000 -0.00011 -0.00012 0.00009 0.00009 145 4XY 0.00000 0.00012 0.00019 -0.00009 -0.00042 146 4XZ 0.00000 -0.00005 -0.00006 -0.00004 -0.00004 147 4YZ 0.00002 0.00004 0.00013 -0.00001 -0.00018 148 16 O 1S 0.00000 0.00031 0.00013 -0.00010 0.00014 149 2S -0.00002 -0.00091 -0.00056 0.00026 -0.00057 150 2PX 0.00006 -0.00504 -0.00971 0.00184 0.00243 151 2PY -0.00010 -0.00005 0.00205 -0.00011 0.00230 152 2PZ 0.00077 -0.00140 -0.00057 -0.00163 -0.00321 153 3S 0.00016 -0.00134 -0.00301 0.00030 0.00067 154 3PX 0.00013 -0.00434 -0.00834 0.00124 0.00209 155 3PY -0.00009 -0.00039 0.00129 -0.00006 0.00140 156 3PZ 0.00057 -0.00109 -0.00044 -0.00133 -0.00243 157 4XX 0.00000 0.00005 -0.00004 -0.00006 -0.00001 158 4YY 0.00000 -0.00008 -0.00014 0.00006 -0.00003 159 4ZZ 0.00000 -0.00003 0.00009 -0.00003 -0.00009 160 4XY -0.00001 0.00002 0.00031 -0.00001 -0.00002 161 4XZ 0.00000 0.00003 0.00005 0.00001 -0.00001 162 4YZ -0.00003 0.00005 0.00001 0.00007 0.00015 116 117 118 119 120 116 13 H 1S 0.21304 117 2S 0.14753 0.13270 118 14 N 1S 0.00539 0.01317 2.05950 119 2S -0.01176 -0.02988 -0.13030 0.45206 120 2PX -0.02525 -0.02339 -0.00953 0.01180 0.54805 121 2PY -0.00500 0.01730 -0.00306 0.00365 0.01155 122 2PZ 0.00022 -0.00012 0.00004 -0.00018 -0.00024 123 3S -0.03778 -0.05839 -0.19080 0.45183 0.11422 124 3PX -0.02318 -0.01494 -0.04511 0.09975 0.16153 125 3PY 0.01277 0.01147 -0.01389 0.03095 0.02479 126 3PZ 0.00030 -0.00008 0.00015 -0.00038 0.00017 127 4XX -0.00100 -0.00185 -0.01449 -0.00487 0.00729 128 4YY 0.00148 0.00353 -0.01327 -0.00691 -0.01005 129 4ZZ 0.00018 0.00050 -0.00764 -0.01924 0.00468 130 4XY 0.00152 -0.00432 -0.00045 0.00079 0.01527 131 4XZ 0.00000 -0.00005 0.00002 -0.00002 -0.00003 132 4YZ 0.00000 0.00001 0.00002 -0.00006 0.00002 133 15 O 1S 0.00225 -0.00946 0.00482 -0.00142 0.00931 134 2S -0.00813 0.01412 -0.00954 0.00422 -0.02935 135 2PX -0.01232 0.06927 -0.01187 0.02787 0.04013 136 2PY 0.01413 -0.03685 -0.08347 0.19951 -0.10449 137 2PZ 0.00006 0.00005 0.00046 -0.00105 0.00090 138 3S 0.00614 0.04294 0.03651 -0.10791 0.00257 139 3PX -0.00471 0.05194 0.00096 -0.00122 -0.00347 140 3PY 0.01597 -0.01303 -0.03390 0.08191 -0.05417 141 3PZ -0.00006 0.00004 0.00021 -0.00047 0.00051 142 4XX -0.00017 0.00097 0.00194 -0.00384 0.00578 143 4YY -0.00063 -0.00458 -0.01258 0.02897 -0.01379 144 4ZZ -0.00155 -0.00097 0.00242 -0.00493 -0.00096 145 4XY -0.00100 0.00150 -0.00283 0.00604 0.01417 146 4XZ -0.00002 -0.00002 0.00001 -0.00003 -0.00006 147 4YZ 0.00000 0.00001 0.00008 -0.00019 0.00008 148 16 O 1S 0.00042 -0.00289 0.00485 -0.00146 0.02716 149 2S -0.00088 0.00818 -0.00957 0.00419 -0.07467 150 2PX 0.00894 0.00769 -0.05776 0.13784 -0.19098 151 2PY 0.00580 -0.01969 0.06187 -0.14731 0.24210 152 2PZ -0.00003 0.00088 -0.00005 -0.00008 0.00048 153 3S -0.00865 0.00557 0.03616 -0.10749 0.03010 154 3PX 0.00587 0.00604 -0.01879 0.04634 -0.11504 155 3PY 0.00659 -0.01367 0.02853 -0.06768 0.11008 156 3PZ -0.00008 0.00061 -0.00004 -0.00005 0.00035 157 4XX 0.00017 -0.00003 -0.00513 0.01188 -0.00089 158 4YY 0.00032 0.00068 -0.00549 0.01322 -0.02133 159 4ZZ -0.00030 0.00004 0.00244 -0.00497 0.00264 160 4XY -0.00003 -0.00045 0.00886 -0.01988 0.01750 161 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 162 4YZ 0.00000 -0.00003 0.00001 -0.00001 0.00000 121 122 123 124 125 121 2PY 0.51455 122 2PZ -0.00011 0.49093 123 3S 0.03877 -0.00023 0.55226 124 3PX 0.02760 -0.00007 0.12705 0.09335 125 3PY 0.08444 0.00035 0.03489 0.00401 0.07497 126 3PZ 0.00047 0.25803 -0.00034 -0.00007 0.00015 127 4XX 0.01401 -0.00017 0.00011 -0.00274 -0.00645 128 4YY -0.01489 0.00001 -0.01997 0.00027 0.00574 129 4ZZ 0.00141 0.00008 -0.01490 -0.00358 -0.00108 130 4XY -0.01446 -0.00003 0.00717 -0.00541 0.00735 131 4XZ -0.00003 -0.00884 -0.00006 -0.00002 0.00000 132 4YZ 0.00014 -0.00267 0.00012 0.00002 0.00002 133 15 O 1S 0.03400 -0.00013 0.04618 0.00496 -0.01702 134 2S -0.08749 0.00036 -0.11505 -0.01004 0.05358 135 2PX -0.08724 0.00084 -0.00590 0.11461 -0.07232 136 2PY -0.38697 0.00302 0.18448 -0.01402 -0.04032 137 2PZ 0.00295 0.27016 -0.00214 -0.00025 0.00015 138 3S 0.04349 -0.00052 -0.24842 -0.02494 0.11490 139 3PX -0.04983 0.00054 -0.03043 0.06297 -0.04421 140 3PY -0.19731 0.00140 0.06810 -0.01411 -0.00509 141 3PZ 0.00162 0.14401 -0.00124 -0.00012 -0.00011 142 4XX 0.00341 -0.00001 -0.00089 0.00284 -0.00349 143 4YY -0.03039 0.00033 0.02736 0.00026 -0.00358 144 4ZZ 0.00617 -0.00022 -0.00321 -0.00077 -0.00046 145 4XY -0.01144 0.00010 0.00662 0.00846 -0.00274 146 4XZ 0.00008 0.00559 -0.00004 -0.00003 0.00002 147 4YZ 0.00031 0.02670 -0.00021 -0.00001 0.00003 148 16 O 1S -0.02250 0.00001 0.04623 -0.00577 0.01657 149 2S 0.05508 0.00000 -0.11505 0.02278 -0.04926 150 2PX 0.22531 0.00061 0.09998 0.02190 0.11785 151 2PY -0.15560 0.00086 -0.16609 0.05557 0.04991 152 2PZ 0.00088 0.27166 0.00145 0.00071 0.00028 153 3S -0.03497 -0.00011 -0.24354 0.04752 -0.10625 154 3PX 0.10614 0.00041 0.01477 0.01274 0.05874 155 3PY -0.08422 0.00062 -0.08193 0.02446 0.04371 156 3PZ 0.00056 0.14477 0.00102 0.00051 0.00015 157 4XX 0.02026 0.00004 0.01361 0.00391 0.00973 158 4YY -0.00258 -0.00006 0.01296 -0.00547 -0.00225 159 4ZZ -0.00545 0.00005 -0.00340 -0.00089 -0.00022 160 4XY -0.01486 0.00002 -0.01806 -0.00077 -0.00180 161 4XZ 0.00005 0.01998 0.00005 0.00002 0.00002 162 4YZ -0.00004 -0.01875 -0.00006 -0.00002 -0.00002 126 127 128 129 130 126 3PZ 0.13599 127 4XX -0.00003 0.00510 128 4YY -0.00005 -0.00463 0.00611 129 4ZZ 0.00006 0.00062 -0.00034 0.00114 130 4XY -0.00003 0.00055 -0.00096 0.00041 0.00617 131 4XZ -0.00481 -0.00001 0.00001 0.00000 -0.00002 132 4YZ -0.00148 0.00002 0.00001 -0.00002 0.00000 133 15 O 1S 0.00008 0.00587 -0.01412 0.00314 -0.00353 134 2S -0.00022 -0.01284 0.02815 -0.00650 0.00691 135 2PX 0.00034 -0.01817 0.01803 -0.00406 -0.05700 136 2PY 0.00102 -0.01952 0.01117 -0.00870 0.01756 137 2PZ 0.14292 0.00011 -0.00043 0.00039 -0.00002 138 3S -0.00059 -0.01457 0.03646 -0.00282 0.00803 139 3PX 0.00022 -0.01304 0.01354 -0.00215 -0.03900 140 3PY 0.00042 -0.01356 0.01009 -0.00381 0.01136 141 3PZ 0.07626 0.00009 -0.00031 0.00026 -0.00002 142 4XX 0.00001 0.00045 -0.00065 0.00029 -0.00119 143 4YY 0.00012 -0.00149 0.00052 -0.00127 0.00108 144 4ZZ -0.00011 0.00022 -0.00028 0.00027 -0.00026 145 4XY 0.00004 -0.00085 0.00066 -0.00025 -0.00147 146 4XZ 0.00292 0.00000 -0.00001 0.00001 0.00000 147 4YZ 0.01407 0.00001 -0.00002 0.00003 -0.00001 148 16 O 1S -0.00002 -0.00359 -0.00466 0.00314 0.01206 149 2S 0.00006 0.00628 0.00902 -0.00653 -0.02463 150 2PX -0.00002 -0.04036 0.03541 -0.00830 -0.01326 151 2PY 0.00019 -0.03444 0.04123 0.00502 0.01822 152 2PZ 0.14302 0.00007 0.00000 -0.00018 0.00001 153 3S 0.00006 0.00864 0.01314 -0.00287 -0.03008 154 3PX -0.00001 -0.02759 0.02597 -0.00393 -0.01037 155 3PY 0.00013 -0.02368 0.02683 0.00203 0.01284 156 3PZ 0.07621 0.00006 0.00001 -0.00014 0.00001 157 4XX 0.00001 -0.00183 0.00122 -0.00043 -0.00008 158 4YY -0.00004 0.00104 -0.00160 -0.00056 -0.00040 159 4ZZ 0.00002 -0.00015 0.00009 0.00027 0.00033 160 4XY 0.00001 0.00003 0.00045 0.00094 0.00143 161 4XZ 0.01050 0.00000 0.00000 -0.00001 0.00000 162 4YZ -0.00987 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00163 132 4YZ -0.00108 0.00471 133 15 O 1S 0.00001 0.00009 2.08022 134 2S -0.00001 -0.00017 -0.18675 0.52171 135 2PX 0.00028 -0.00009 0.01002 -0.01966 0.84669 136 2PY -0.00001 -0.00037 0.04828 -0.08631 -0.05907 137 2PZ 0.00388 -0.04846 -0.00026 0.00032 -0.00024 138 3S 0.00001 -0.00021 -0.26721 0.64145 -0.06158 139 3PX 0.00020 -0.00008 0.00353 -0.00438 0.56670 140 3PY 0.00001 -0.00025 0.02434 -0.03706 -0.05391 141 3PZ 0.00371 -0.03466 -0.00018 0.00019 0.00000 142 4XX 0.00001 0.00001 -0.01068 -0.01186 0.01408 143 4YY 0.00000 -0.00002 -0.01123 -0.00689 -0.00278 144 4ZZ 0.00000 0.00003 -0.01278 -0.00750 -0.00213 145 4XY 0.00001 -0.00001 0.00006 0.00055 0.03392 146 4XZ 0.00016 -0.00069 -0.00001 0.00001 -0.00012 147 4YZ -0.00009 -0.00224 0.00000 -0.00002 0.00000 148 16 O 1S -0.00002 0.00000 -0.00098 0.00122 -0.01971 149 2S 0.00005 0.00001 0.00120 0.00087 0.05150 150 2PX 0.00006 -0.00001 -0.01024 0.02653 0.03828 151 2PY 0.00000 -0.00007 -0.01997 0.05189 -0.09665 152 2PZ -0.02467 0.04180 0.00010 -0.00015 -0.00040 153 3S 0.00003 -0.00003 0.00153 -0.00312 0.13344 154 3PX 0.00005 -0.00002 -0.00615 0.01548 0.05578 155 3PY 0.00001 -0.00004 -0.01108 0.02985 -0.09465 156 3PZ -0.01684 0.03039 0.00005 -0.00006 -0.00037 157 4XX 0.00000 0.00000 0.00037 -0.00050 -0.00368 158 4YY 0.00000 0.00000 -0.00041 0.00070 0.00316 159 4ZZ 0.00000 0.00000 -0.00070 0.00169 0.00215 160 4XY 0.00000 0.00000 -0.00085 0.00200 -0.00458 161 4XZ -0.00100 0.00156 0.00000 0.00001 0.00002 162 4YZ 0.00097 -0.00109 0.00000 0.00000 0.00001 136 137 138 139 140 136 2PY 0.51597 137 2PZ 0.00076 0.62574 138 3S -0.27238 0.00146 0.88416 139 3PX -0.05168 0.00011 -0.02175 0.38279 140 3PY 0.27044 0.00081 -0.11585 -0.04019 0.14974 141 3PZ 0.00074 0.42318 0.00081 0.00017 0.00065 142 4XX -0.00546 -0.00005 -0.01358 0.00908 -0.00371 143 4YY 0.04630 -0.00001 -0.02567 -0.00315 0.02308 144 4ZZ -0.00424 -0.00031 -0.00657 -0.00123 -0.00203 145 4XY 0.00389 0.00004 -0.00328 0.02171 0.00097 146 4XZ 0.00002 0.00947 0.00004 -0.00007 0.00002 147 4YZ -0.00008 0.03593 0.00008 0.00002 -0.00002 148 16 O 1S 0.01030 0.00000 0.00138 -0.01133 0.00537 149 2S -0.02726 -0.00003 -0.00279 0.02988 -0.01546 150 2PX 0.02140 -0.00091 0.08853 0.04156 0.04521 151 2PY 0.14671 -0.00126 0.11009 -0.07296 0.12897 152 2PZ -0.00175 -0.26403 -0.00090 -0.00055 -0.00160 153 3S -0.03754 0.00020 -0.01535 0.07763 -0.02246 154 3PX 0.02412 -0.00061 0.05137 0.04748 0.03558 155 3PY 0.11341 -0.00102 0.06492 -0.06645 0.09444 156 3PZ -0.00150 -0.21812 -0.00051 -0.00046 -0.00126 157 4XX -0.00393 0.00003 0.00479 -0.00203 -0.00015 158 4YY 0.00552 -0.00004 -0.00583 0.00279 0.00027 159 4ZZ 0.00042 -0.00002 0.00223 0.00157 0.00036 160 4XY 0.00057 -0.00003 0.00501 -0.00343 0.00168 161 4XZ -0.00001 -0.00516 -0.00004 0.00001 -0.00003 162 4YZ -0.00001 0.00093 0.00004 0.00002 0.00002 141 142 143 144 145 141 3PZ 0.29024 142 4XX -0.00004 0.00076 143 4YY 0.00001 -0.00043 0.00471 144 4ZZ -0.00021 0.00031 -0.00034 0.00036 145 4XY 0.00003 0.00053 0.00038 -0.00027 0.00184 146 4XZ 0.00626 0.00000 0.00000 0.00000 -0.00001 147 4YZ 0.02315 0.00000 -0.00001 -0.00002 0.00000 148 16 O 1S -0.00001 -0.00057 0.00053 -0.00069 0.00072 149 2S 0.00001 0.00153 -0.00134 0.00168 -0.00135 150 2PX -0.00092 -0.00441 0.00497 0.00198 -0.00479 151 2PY -0.00114 -0.00287 0.00096 0.00065 0.00330 152 2PZ -0.21823 0.00005 0.00000 0.00006 -0.00004 153 3S 0.00025 0.00535 -0.00632 0.00223 0.00404 154 3PX -0.00058 -0.00189 0.00265 0.00147 -0.00163 155 3PY -0.00090 -0.00311 0.00324 0.00045 -0.00004 156 3PZ -0.17208 0.00003 -0.00003 0.00006 -0.00004 157 4XX -0.00001 -0.00024 -0.00011 0.00013 -0.00033 158 4YY 0.00000 -0.00019 0.00121 -0.00023 -0.00019 159 4ZZ -0.00002 0.00002 -0.00013 -0.00004 0.00019 160 4XY -0.00003 0.00010 -0.00077 0.00001 0.00028 161 4XZ -0.00579 0.00000 0.00001 0.00000 0.00000 162 4YZ 0.00260 0.00000 -0.00001 0.00000 0.00000 146 147 148 149 150 146 4XZ 0.00017 147 4YZ 0.00059 0.00240 148 16 O 1S -0.00001 -0.00001 2.08024 149 2S 0.00001 0.00002 -0.18686 0.52226 150 2PX 0.00004 0.00000 0.03594 -0.06555 0.68244 151 2PY -0.00002 -0.00002 -0.03407 0.05958 0.17599 152 2PZ -0.00372 -0.00362 0.00002 -0.00007 -0.00075 153 3S -0.00002 0.00005 -0.26711 0.64130 -0.20798 154 3PX 0.00001 0.00000 0.01687 -0.02490 0.41871 155 3PY 0.00000 -0.00003 -0.01798 0.02768 0.15916 156 3PZ -0.00327 -0.00537 -0.00001 0.00000 -0.00055 157 4XX 0.00000 0.00001 -0.01082 -0.00973 0.03808 158 4YY 0.00000 -0.00001 -0.01105 -0.00900 -0.00546 159 4ZZ 0.00000 0.00000 -0.01281 -0.00738 -0.00414 160 4XY 0.00000 0.00000 0.00027 -0.00291 -0.01899 161 4XZ -0.00003 0.00037 -0.00001 0.00002 0.00004 162 4YZ -0.00002 -0.00052 -0.00001 0.00003 0.00000 151 152 153 154 155 151 2PY 0.68149 152 2PZ -0.00081 0.62418 153 3S 0.19131 -0.00010 0.88268 154 3PX 0.15807 -0.00065 -0.08548 0.26699 155 3PY 0.41757 -0.00058 0.08428 0.12486 0.26382 156 3PZ -0.00055 0.42136 0.00001 -0.00047 -0.00041 157 4XX 0.00867 -0.00003 -0.02014 0.02199 0.00822 158 4YY -0.03609 -0.00001 -0.01918 -0.00614 -0.02092 159 4ZZ 0.00208 0.00003 -0.00632 -0.00210 0.00082 160 4XY 0.02253 0.00001 0.00785 -0.00914 0.01158 161 4XZ 0.00001 0.02833 0.00001 0.00002 0.00001 162 4YZ 0.00003 -0.02415 0.00004 0.00001 0.00002 156 157 158 159 160 156 3PZ 0.28847 157 4XX -0.00003 0.00267 158 4YY -0.00001 -0.00030 0.00257 159 4ZZ 0.00002 -0.00012 0.00009 0.00035 160 4XY 0.00001 -0.00110 -0.00137 0.00044 0.00201 161 4XZ 0.01833 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.01545 0.00000 0.00000 0.00000 0.00000 161 162 161 4XZ 0.00145 162 4YZ -0.00126 0.00112 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.01361 0.32642 3 2PX 0.00000 0.00000 0.42226 4 2PY 0.00000 0.00000 0.00000 0.41156 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35053 6 3S -0.03141 0.21038 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06758 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08462 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13944 10 4XX -0.00162 0.00197 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00207 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01139 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 -0.00056 -0.00153 -0.00126 0.00000 17 2S -0.00055 0.01140 0.02271 0.01946 0.00000 18 2PX -0.00151 0.02359 0.02007 0.03476 0.00000 19 2PY -0.00136 0.02010 0.03477 0.01254 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02209 21 3S 0.00012 0.01063 0.02179 0.01000 0.00000 22 3PX -0.00120 0.01187 -0.00013 0.01305 0.00000 23 3PY -0.00052 0.01215 0.00956 -0.00068 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03233 25 4XX -0.00005 0.00055 -0.00139 0.00137 0.00000 26 4YY -0.00002 0.00024 0.00157 -0.00099 0.00000 27 4ZZ 0.00000 -0.00036 -0.00047 -0.00033 0.00000 28 4XY -0.00020 0.00220 0.00154 0.00096 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 31 3 C 1S 0.00000 -0.00050 -0.00011 -0.00251 0.00000 32 2S -0.00050 0.01068 0.00154 0.04048 0.00001 33 2PX -0.00014 0.00230 0.00012 0.00683 0.00000 34 2PY -0.00245 0.03698 0.00557 0.08897 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01941 36 3S 0.00028 0.00806 0.00392 0.03221 -0.00001 37 3PX -0.00002 -0.00062 0.00927 0.00340 -0.00001 38 3PY -0.00055 0.01579 0.00393 0.00388 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02691 40 4XX 0.00001 -0.00064 0.00005 -0.00155 0.00000 41 4YY -0.00024 0.00331 0.00067 0.00136 0.00000 42 4ZZ 0.00000 -0.00031 -0.00005 -0.00061 0.00000 43 4XY -0.00004 0.00040 0.00136 0.00092 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00251 46 4 H 1S 0.00000 -0.00021 -0.00011 -0.00062 0.00000 47 2S 0.00023 -0.00333 -0.00116 -0.00864 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00008 -0.00032 -0.00004 0.00000 50 2PX 0.00000 -0.00036 -0.00093 -0.00012 0.00000 51 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 53 3S -0.00005 -0.00031 -0.00323 0.00096 0.00000 54 3PX -0.00001 -0.00171 -0.00664 0.00014 0.00000 55 3PY -0.00003 0.00024 0.00140 -0.00079 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 57 4XX 0.00000 0.00003 0.00014 0.00003 0.00000 58 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00010 -0.00012 -0.00025 0.00000 65 2PX 0.00000 -0.00022 -0.00020 -0.00043 0.00000 66 2PY 0.00000 -0.00016 -0.00014 -0.00028 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 68 3S 0.00002 -0.00141 -0.00419 -0.00032 0.00000 69 3PX 0.00012 -0.00204 -0.00188 -0.00610 0.00000 70 3PY -0.00008 -0.00035 -0.00274 0.00233 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00001 0.00002 0.00005 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00002 0.00004 0.00009 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00012 0.00030 0.00010 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 82 2PX 0.00000 -0.00004 -0.00010 -0.00002 0.00000 83 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 3S 0.00005 -0.00066 -0.00119 -0.00017 0.00000 86 3PX 0.00010 -0.00099 0.00156 -0.00051 0.00000 87 3PY 0.00001 -0.00017 -0.00085 -0.00051 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00151 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00199 0.03121 0.09031 0.00894 0.00000 96 2S -0.00116 0.01113 0.05809 0.00577 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00003 -0.00002 -0.00012 0.00000 99 2PX 0.00000 -0.00001 0.00000 -0.00006 0.00000 100 2PY 0.00000 -0.00010 -0.00004 -0.00039 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 102 3S 0.00003 -0.00062 -0.00101 -0.00466 -0.00005 103 3PX 0.00000 0.00002 0.00002 -0.00169 0.00002 104 3PY 0.00009 -0.00157 -0.00069 -0.00412 0.00009 105 3PZ 0.00000 0.00000 -0.00001 -0.00003 -0.00260 106 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 107 4YY 0.00000 0.00003 0.00001 0.00019 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 11 H 1S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 113 2S 0.00001 -0.00028 0.00045 -0.00093 -0.00005 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00015 0.00001 0.00055 -0.00002 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00010 0.00006 0.00036 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.25290 7 3PX 0.00000 0.04315 8 3PY 0.00000 0.00000 0.06932 9 3PZ 0.00000 0.00000 0.00000 0.17288 10 4XX 0.00248 0.00000 0.00000 0.00000 0.00171 11 4YY -0.00192 0.00000 0.00000 0.00000 -0.00030 12 4ZZ -0.00728 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 0.00062 -0.00028 -0.00101 0.00000 -0.00005 17 2S 0.00477 0.01038 0.00958 0.00000 0.00062 18 2PX 0.01029 -0.00013 0.02030 0.00000 -0.00119 19 2PY 0.01711 0.00689 -0.00129 0.00000 0.00209 20 2PZ 0.00001 0.00000 0.00000 0.03226 0.00000 21 3S -0.01036 0.01048 0.00524 -0.00001 0.00017 22 3PX 0.00467 0.00010 0.00768 0.00000 -0.00051 23 3PY 0.01133 0.00203 -0.00024 0.00000 0.00067 24 3PZ 0.00001 0.00000 0.00000 0.05131 0.00000 25 4XX 0.00128 -0.00073 0.00027 0.00000 0.00012 26 4YY -0.00051 0.00048 -0.00043 0.00000 -0.00031 27 4ZZ -0.00043 -0.00030 -0.00024 0.00000 -0.00001 28 4XY 0.00087 0.00001 -0.00004 0.00000 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00096 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 31 3 C 1S 0.00061 0.00025 -0.00099 0.00000 0.00001 32 2S 0.00618 0.00024 0.01724 0.00001 -0.00056 33 2PX 0.00168 0.00834 0.00511 0.00000 0.00006 34 2PY 0.03875 0.00124 0.01988 0.00000 -0.00147 35 2PZ 0.00001 0.00000 0.00000 0.03078 0.00000 36 3S -0.00147 0.00304 0.01455 -0.00002 -0.00194 37 3PX 0.00036 0.00568 0.00177 -0.00001 -0.00007 38 3PY 0.00189 0.00081 -0.00048 0.00002 -0.00146 39 3PZ 0.00001 0.00000 0.00000 0.04592 0.00000 40 4XX -0.00225 -0.00008 -0.00190 0.00000 0.00003 41 4YY 0.00397 0.00002 0.00105 0.00000 -0.00004 42 4ZZ -0.00025 0.00003 -0.00033 0.00000 0.00001 43 4XY 0.00027 0.00017 0.00007 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00184 0.00000 46 4 H 1S -0.00377 -0.00024 -0.00108 0.00000 -0.00002 47 2S -0.01139 -0.00100 -0.00758 0.00000 -0.00056 48 5 C 1S -0.00005 -0.00008 0.00005 0.00000 0.00000 49 2S -0.00014 -0.00083 -0.00072 0.00000 0.00004 50 2PX -0.00259 -0.00285 -0.00227 0.00000 0.00021 51 2PY -0.00087 -0.00087 -0.00013 0.00000 -0.00001 52 2PZ 0.00000 0.00000 0.00000 -0.00147 0.00000 53 3S 0.00227 -0.00293 0.00105 0.00000 0.00038 54 3PX -0.00168 -0.00651 -0.00263 0.00000 0.00068 55 3PY -0.00143 0.00047 -0.00357 0.00000 -0.00006 56 3PZ 0.00000 0.00001 0.00000 -0.00720 0.00000 57 4XX 0.00028 0.00047 0.00007 0.00000 0.00000 58 4YY -0.00011 -0.00014 0.00002 0.00000 0.00000 59 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4XY 0.00007 0.00005 -0.00005 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 63 6 C 1S 0.00002 -0.00010 0.00015 0.00000 0.00000 64 2S -0.00139 0.00044 -0.00286 0.00000 0.00001 65 2PX -0.00215 0.00131 -0.00491 0.00000 0.00003 66 2PY -0.00327 -0.00127 -0.00202 0.00000 0.00002 67 2PZ 0.00000 0.00000 0.00000 0.00050 0.00000 68 3S -0.00144 -0.00242 -0.00249 -0.00001 0.00014 69 3PX -0.00747 0.00032 -0.01411 -0.00001 0.00030 70 3PY -0.00070 -0.00297 0.00192 -0.00001 -0.00008 71 3PZ 0.00001 0.00001 0.00001 0.00153 0.00000 72 4XX -0.00009 0.00002 -0.00012 0.00000 0.00000 73 4YY 0.00019 -0.00002 0.00033 0.00000 0.00000 74 4ZZ 0.00002 -0.00001 0.00003 0.00000 0.00000 75 4XY 0.00016 0.00012 0.00011 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00010 0.00016 0.00007 0.00000 0.00000 79 2S 0.00110 0.00131 0.00092 0.00000 -0.00002 80 8 C 1S 0.00006 0.00013 0.00000 0.00000 0.00000 81 2S -0.00103 -0.00177 -0.00005 0.00000 0.00000 82 2PX -0.00164 -0.00239 -0.00006 0.00000 0.00000 83 2PY -0.00033 -0.00011 0.00003 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 -0.00177 0.00000 85 3S -0.00537 -0.00453 -0.00047 0.00000 -0.00002 86 3PX -0.00547 0.00055 -0.00103 0.00000 0.00024 87 3PY 0.00016 -0.00104 -0.00257 0.00000 -0.00004 88 3PZ 0.00000 0.00000 0.00000 -0.00763 0.00000 89 4XX 0.00000 0.00015 -0.00005 0.00000 0.00000 90 4YY 0.00003 -0.00002 0.00001 0.00000 0.00000 91 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 94 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 9 H 1S 0.03999 0.04022 0.00252 0.00000 0.00616 96 2S 0.02198 0.03502 0.00257 -0.00001 0.00565 97 10 N 1S 0.00009 -0.00004 0.00001 0.00000 0.00000 98 2S -0.00163 0.00049 -0.00015 -0.00006 0.00000 99 2PX 0.00003 -0.00021 -0.00017 0.00002 0.00000 100 2PY -0.00401 0.00055 -0.00268 0.00003 0.00000 101 2PZ -0.00001 0.00001 -0.00004 -0.00196 0.00000 102 3S -0.00808 0.00081 -0.00615 -0.00023 -0.00002 103 3PX -0.00023 -0.00103 -0.00205 0.00006 0.00000 104 3PY -0.01228 0.00129 -0.00512 0.00025 -0.00005 105 3PZ -0.00006 0.00003 -0.00017 -0.01214 0.00000 106 4XX -0.00019 -0.00001 -0.00036 0.00000 0.00000 107 4YY 0.00044 0.00007 0.00089 0.00000 0.00000 108 4ZZ 0.00004 -0.00002 -0.00004 0.00001 0.00000 109 4XY -0.00002 -0.00001 0.00002 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 111 4YZ -0.00001 0.00000 0.00000 0.00012 0.00000 112 11 H 1S -0.00094 -0.00014 -0.00073 -0.00008 0.00000 113 2S -0.00249 -0.00025 -0.00297 -0.00020 0.00008 114 12 H 1S 0.00017 0.00000 0.00029 -0.00001 0.00000 115 2S 0.00184 0.00002 0.00245 -0.00012 0.00000 116 13 H 1S 0.00010 0.00004 0.00019 0.00000 0.00000 117 2S 0.00145 0.00015 0.00263 0.00000 -0.00001 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00011 0.00001 0.00000 0.00000 124 3PX 0.00008 0.00011 0.00008 0.00000 0.00000 125 3PY -0.00001 0.00007 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 140 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ 0.00008 0.00092 13 4XY 0.00000 0.00000 0.00106 14 4XZ 0.00000 0.00000 0.00000 0.00029 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 16 2 C 1S -0.00003 0.00000 -0.00019 0.00000 0.00000 17 2S 0.00020 -0.00034 0.00209 0.00000 0.00000 18 2PX 0.00080 -0.00036 0.00128 0.00000 0.00000 19 2PY -0.00126 -0.00040 0.00087 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00106 0.00088 21 3S 0.00062 -0.00062 0.00085 0.00000 0.00000 22 3PX 0.00029 -0.00027 0.00001 0.00000 0.00000 23 3PY -0.00081 -0.00040 -0.00001 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00067 0.00062 25 4XX -0.00021 -0.00001 -0.00007 0.00000 0.00000 26 4YY 0.00009 0.00000 0.00002 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 28 4XY -0.00004 -0.00004 0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S -0.00023 0.00000 -0.00003 0.00000 0.00000 32 2S 0.00328 -0.00033 0.00041 0.00000 0.00000 33 2PX 0.00055 -0.00003 0.00106 0.00000 0.00000 34 2PY 0.00246 -0.00081 0.00069 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00183 36 3S 0.00327 -0.00052 0.00014 0.00000 0.00000 37 3PX 0.00014 0.00004 -0.00007 0.00000 0.00000 38 3PY 0.00094 -0.00051 -0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00004 0.00107 40 4XX -0.00005 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00006 -0.00006 0.00000 0.00000 42 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00003 -0.00001 -0.00019 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00003 46 4 H 1S 0.00013 0.00000 0.00001 0.00000 0.00000 47 2S 0.00105 0.00008 -0.00004 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 53 3S -0.00016 0.00001 0.00001 0.00000 0.00000 54 3PX -0.00018 -0.00001 -0.00001 0.00000 0.00000 55 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00011 0.00006 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 66 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 3S -0.00004 0.00002 0.00019 0.00000 0.00000 69 3PX -0.00022 0.00005 0.00009 0.00000 0.00000 70 3PY 0.00012 -0.00001 0.00017 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00023 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00002 0.00002 -0.00001 0.00000 0.00000 86 3PX -0.00009 0.00001 0.00000 0.00000 0.00000 87 3PY 0.00002 0.00000 -0.00002 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00121 -0.00072 0.00136 0.00000 0.00000 96 2S -0.00272 -0.00071 0.00031 0.00000 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00002 0.00000 0.00002 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00002 0.00002 0.00013 0.00000 0.00000 103 3PX 0.00006 0.00000 -0.00004 0.00000 0.00000 104 3PY 0.00026 0.00003 0.00020 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00002 0.00004 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00007 0.00000 -0.00004 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05267 17 2S -0.01388 0.32976 18 2PX 0.00000 0.00000 0.42104 19 2PY 0.00000 0.00000 0.00000 0.42752 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32635 21 3S -0.03172 0.21464 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06838 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07562 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12308 25 4XX -0.00132 -0.00262 0.00000 0.00000 0.00000 26 4YY -0.00163 0.00218 0.00000 0.00000 0.00000 27 4ZZ -0.00088 -0.01158 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00005 -0.00034 0.00000 33 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 34 2PY 0.00000 -0.00031 -0.00013 -0.00080 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S -0.00003 -0.00055 0.00036 -0.00356 0.00000 37 3PX -0.00006 0.00081 -0.00021 0.00321 0.00000 38 3PY -0.00014 0.00066 0.00303 -0.00054 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00003 0.00011 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 4 H 1S -0.00203 0.03212 0.00544 0.09481 0.00000 47 2S -0.00139 0.01393 0.00328 0.05819 0.00000 48 5 C 1S 0.00000 -0.00053 -0.00255 -0.00022 0.00000 49 2S -0.00054 0.01107 0.03996 0.00312 0.00000 50 2PX -0.00258 0.03825 0.08311 0.00970 0.00000 51 2PY -0.00022 0.00354 0.01043 -0.00071 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.02155 53 3S 0.00084 0.00299 0.01354 0.00434 0.00000 54 3PX -0.00068 0.01560 0.01178 0.00073 0.00000 55 3PY -0.00026 0.00127 0.00878 0.00349 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.03143 57 4XX -0.00022 0.00301 0.00095 0.00125 0.00000 58 4YY 0.00001 -0.00060 -0.00152 0.00006 0.00000 59 4ZZ 0.00000 -0.00033 -0.00063 -0.00009 0.00000 60 4XY -0.00005 0.00054 0.00085 0.00095 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 65 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 66 2PY 0.00000 -0.00003 -0.00001 -0.00009 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 68 3S 0.00004 -0.00074 0.00014 -0.00257 0.00000 69 3PX 0.00001 -0.00007 0.00016 -0.00009 0.00000 70 3PY 0.00013 -0.00212 0.00013 -0.00375 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 -0.00017 -0.00063 -0.00001 0.00000 79 2S 0.00018 -0.00253 -0.00860 -0.00027 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00013 -0.00029 -0.00024 0.00000 82 2PX 0.00000 -0.00011 -0.00004 -0.00008 0.00000 83 2PY 0.00000 -0.00025 -0.00044 -0.00031 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 3S -0.00003 -0.00068 -0.00139 -0.00273 0.00000 86 3PX -0.00020 0.00215 0.00174 0.00457 0.00000 87 3PY -0.00004 -0.00061 0.00625 -0.00384 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00078 89 4XX 0.00000 0.00002 0.00004 0.00003 0.00000 90 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00004 0.00013 0.00006 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 95 9 H 1S 0.00000 -0.00020 -0.00065 -0.00006 0.00000 96 2S 0.00023 -0.00324 -0.00954 -0.00080 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00002 0.00003 0.00007 0.00000 103 3PX 0.00000 0.00001 0.00001 0.00005 0.00000 104 3PY 0.00000 0.00003 0.00003 0.00010 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00002 0.00006 0.00003 0.00000 124 3PX 0.00000 0.00003 0.00012 0.00004 0.00000 125 3PY 0.00000 0.00000 -0.00007 0.00002 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.24851 22 3PX 0.00000 0.05052 23 3PY 0.00000 0.00000 0.04630 24 3PZ 0.00000 0.00000 0.00000 0.14426 25 4XX -0.00265 0.00000 0.00000 0.00000 0.00119 26 4YY 0.00314 0.00000 0.00000 0.00000 -0.00030 27 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00010 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 -0.00004 0.00005 -0.00005 0.00000 0.00000 32 2S -0.00060 -0.00074 -0.00148 0.00000 0.00000 33 2PX -0.00077 0.00045 -0.00075 0.00000 0.00000 34 2PY -0.00122 -0.00144 0.00049 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 36 3S -0.00211 0.00006 -0.00434 0.00000 -0.00018 37 3PX 0.00034 -0.00102 0.00292 0.00000 0.00001 38 3PY 0.00607 0.00069 0.00011 -0.00002 -0.00030 39 3PZ 0.00000 0.00000 -0.00001 -0.00266 0.00000 40 4XX -0.00003 0.00002 -0.00002 0.00000 0.00000 41 4YY 0.00017 0.00006 0.00031 0.00000 0.00000 42 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00010 -0.00006 0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 46 4 H 1S 0.03752 0.00262 0.04458 0.00000 -0.00126 47 2S 0.02109 0.00236 0.03927 0.00000 -0.00287 48 5 C 1S 0.00039 -0.00118 0.00003 0.00000 -0.00023 49 2S 0.00745 0.01700 0.00229 0.00000 0.00297 50 2PX 0.04034 0.01401 0.00305 0.00000 0.00090 51 2PY 0.00027 0.00286 0.00159 0.00000 0.00097 52 2PZ 0.00000 0.00000 0.00000 0.03149 0.00000 53 3S -0.01786 -0.00005 0.00242 0.00000 0.00325 54 3PX 0.01203 0.00035 0.00081 0.00000 0.00039 55 3PY -0.00378 0.00060 0.00087 0.00000 0.00059 56 3PZ 0.00000 0.00000 0.00000 0.04960 0.00000 57 4XX 0.00259 0.00054 0.00023 0.00000 0.00010 58 4YY -0.00138 -0.00155 -0.00016 0.00000 -0.00006 59 4ZZ -0.00055 -0.00043 -0.00009 0.00000 -0.00005 60 4XY 0.00033 0.00008 0.00042 0.00000 -0.00011 61 4XZ 0.00000 0.00000 0.00000 0.00122 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 63 6 C 1S 0.00004 0.00000 0.00008 0.00000 0.00000 64 2S -0.00049 0.00005 -0.00081 0.00000 0.00000 65 2PX -0.00014 -0.00029 -0.00040 0.00000 0.00000 66 2PY -0.00099 -0.00032 0.00055 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00144 0.00000 68 3S -0.00392 0.00044 -0.00599 0.00000 0.00003 69 3PX 0.00028 -0.00140 -0.00113 0.00000 0.00001 70 3PY -0.00727 -0.00083 -0.00169 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00752 0.00000 72 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 73 4YY 0.00004 0.00000 0.00003 0.00000 0.00000 74 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 75 4XY 0.00000 -0.00002 -0.00002 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S -0.00445 -0.00377 0.00005 0.00000 0.00007 79 2S -0.01059 -0.00815 0.00000 0.00000 0.00027 80 8 C 1S -0.00001 0.00017 -0.00011 0.00000 0.00000 81 2S -0.00136 -0.00322 0.00013 0.00000 0.00000 82 2PX -0.00047 -0.00103 0.00138 0.00000 0.00000 83 2PY -0.00083 -0.00037 -0.00038 0.00000 -0.00001 84 2PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 85 3S -0.00277 -0.00627 -0.00188 0.00000 -0.00007 86 3PX 0.00701 0.00165 0.00477 0.00000 0.00004 87 3PY -0.00316 0.00078 -0.00088 0.00000 -0.00001 88 3PZ 0.00000 0.00000 0.00000 -0.00366 0.00000 89 4XX 0.00018 0.00029 0.00000 0.00000 0.00000 90 4YY -0.00008 -0.00007 0.00004 0.00000 0.00000 91 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 92 4XY 0.00020 0.00017 0.00006 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 95 9 H 1S -0.00358 -0.00067 -0.00036 0.00000 0.00013 96 2S -0.01180 -0.00754 -0.00116 0.00000 0.00102 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 0.00003 0.00003 0.00000 0.00000 99 2PX 0.00001 0.00001 -0.00001 0.00000 0.00000 100 2PY 0.00005 0.00007 0.00006 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 102 3S 0.00051 0.00050 0.00077 0.00000 0.00000 103 3PX 0.00015 0.00012 0.00007 0.00000 0.00000 104 3PY 0.00062 0.00060 0.00073 0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 113 2S -0.00002 -0.00008 0.00002 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 -0.00004 -0.00006 0.00000 0.00000 116 13 H 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 117 2S 0.00002 -0.00002 -0.00010 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00003 0.00000 0.00000 0.00000 120 2PX 0.00003 0.00011 -0.00003 0.00000 0.00000 121 2PY 0.00000 -0.00004 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 3S 0.00044 0.00088 0.00025 0.00000 0.00000 124 3PX 0.00043 0.00092 0.00006 0.00000 0.00000 125 3PY 0.00021 0.00022 0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 127 4XX -0.00001 -0.00003 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 3PX -0.00002 -0.00006 0.00000 0.00000 0.00000 140 3PY 0.00002 0.00004 -0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00001 0.00004 -0.00003 0.00000 0.00000 154 3PX 0.00019 0.00038 0.00002 0.00000 0.00000 155 3PY 0.00010 0.00036 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00170 27 4ZZ -0.00003 0.00094 28 4XY 0.00000 0.00000 0.00123 29 4XZ 0.00000 0.00000 0.00000 0.00079 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00004 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00018 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S 0.00048 0.00000 0.00002 0.00000 0.00000 37 3PX -0.00012 -0.00002 -0.00003 0.00000 0.00000 38 3PY 0.00064 -0.00006 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00007 0.00009 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 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00655 -0.00072 0.00097 0.00000 0.00000 47 2S 0.00563 -0.00076 0.00020 0.00000 0.00000 48 5 C 1S 0.00001 0.00000 -0.00005 0.00000 0.00000 49 2S -0.00058 -0.00034 0.00060 0.00000 0.00000 50 2PX -0.00114 -0.00081 0.00162 0.00000 0.00000 51 2PY 0.00006 -0.00004 0.00088 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00205 0.00014 53 3S -0.00170 -0.00032 0.00011 0.00000 0.00000 54 3PX -0.00110 -0.00047 0.00007 0.00000 0.00000 55 3PY -0.00028 0.00000 0.00028 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00145 0.00006 57 4XX -0.00008 -0.00005 -0.00011 0.00000 0.00000 58 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 59 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 60 4XY -0.00002 -0.00001 -0.00013 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 62 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00003 0.00002 0.00000 0.00000 0.00000 69 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 70 3PY 0.00012 0.00003 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 79 2S -0.00012 0.00007 0.00012 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00002 0.00000 0.00003 0.00000 0.00000 82 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 83 2PY 0.00006 0.00000 0.00013 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 85 3S 0.00020 0.00001 0.00016 0.00000 0.00000 86 3PX -0.00013 -0.00008 0.00010 0.00000 0.00000 87 3PY 0.00020 -0.00002 0.00014 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00001 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 96 2S -0.00053 0.00008 -0.00009 0.00000 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05109 32 2S -0.01444 0.34499 33 2PX 0.00000 0.00000 0.41386 34 2PY 0.00000 0.00000 0.00000 0.42146 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33434 36 3S -0.02795 0.18771 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.03125 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02159 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10835 40 4XX -0.00132 -0.00237 0.00000 0.00000 0.00000 41 4YY -0.00131 -0.00254 0.00000 0.00000 0.00000 42 4ZZ -0.00082 -0.01264 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00014 -0.00001 0.00047 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 50 2PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 51 2PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00004 -0.00058 -0.00030 -0.00160 0.00000 54 3PX 0.00007 -0.00084 -0.00068 -0.00073 0.00000 55 3PY 0.00004 -0.00057 -0.00041 -0.00070 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00136 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 -0.00053 -0.00241 -0.00025 0.00000 64 2S -0.00053 0.01123 0.03671 0.00427 0.00000 65 2PX -0.00249 0.03887 0.08092 0.01193 0.00000 66 2PY -0.00022 0.00306 0.01028 -0.00076 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.02050 68 3S 0.00110 0.00286 0.02614 0.00057 0.00000 69 3PX -0.00096 0.01576 0.01557 0.00996 0.00000 70 3PY 0.00037 0.00040 0.00097 0.00882 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.03222 72 4XX -0.00019 0.00269 0.00117 0.00082 0.00000 73 4YY 0.00001 -0.00048 -0.00124 0.00005 0.00000 74 4ZZ 0.00000 -0.00033 -0.00074 -0.00005 0.00000 75 4XY -0.00006 0.00076 0.00130 0.00063 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00179 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00011 -0.00043 0.00001 0.00000 82 2PX 0.00000 -0.00030 -0.00058 -0.00001 0.00000 83 2PY 0.00000 -0.00005 -0.00014 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 3S -0.00004 -0.00080 -0.00325 -0.00061 0.00000 86 3PX -0.00019 0.00049 0.00679 -0.00077 0.00000 87 3PY 0.00002 -0.00044 -0.00020 0.00199 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00085 89 4XX 0.00000 0.00005 0.00024 -0.00002 0.00000 90 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 9 H 1S 0.00000 -0.00018 -0.00023 -0.00055 0.00000 96 2S 0.00025 -0.00345 -0.00428 -0.00664 0.00000 97 10 N 1S 0.00000 -0.00025 -0.00094 -0.00081 -0.00001 98 2S -0.00013 0.00513 0.01527 0.01302 0.00020 99 2PX -0.00060 0.01566 0.01855 0.02767 -0.00002 100 2PY -0.00052 0.01350 0.02750 0.01210 0.00001 101 2PZ 0.00000 0.00011 0.00022 0.00020 0.00736 102 3S -0.00113 0.00721 0.02873 0.02671 0.00033 103 3PX -0.00254 0.02182 0.00361 0.02627 -0.00003 104 3PY -0.00223 0.01899 0.02519 -0.00003 -0.00001 105 3PZ -0.00004 0.00039 0.00040 0.00035 0.01143 106 4XX -0.00006 0.00069 -0.00126 0.00200 0.00004 107 4YY -0.00003 0.00040 0.00156 -0.00111 0.00003 108 4ZZ 0.00000 -0.00035 -0.00042 -0.00037 0.00001 109 4XY -0.00019 0.00191 0.00103 0.00057 0.00001 110 4XZ 0.00000 0.00005 0.00006 0.00009 0.00103 111 4YZ 0.00000 0.00004 0.00009 0.00004 0.00086 112 11 H 1S 0.00000 -0.00032 -0.00108 -0.00013 0.00001 113 2S 0.00014 -0.00222 -0.00814 -0.00014 -0.00009 114 12 H 1S 0.00000 -0.00032 -0.00019 -0.00103 0.00001 115 2S 0.00013 -0.00212 -0.00041 -0.00809 -0.00006 116 13 H 1S 0.00000 -0.00015 -0.00045 -0.00026 0.00000 117 2S 0.00020 -0.00268 -0.00512 -0.00458 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00001 0.00008 0.00000 0.00000 124 3PX 0.00000 0.00002 0.00011 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.22025 37 3PX 0.00000 0.03912 38 3PY 0.00000 0.00000 0.03751 39 3PZ 0.00000 0.00000 0.00000 0.11117 40 4XX -0.00152 0.00000 0.00000 0.00000 0.00158 41 4YY -0.00195 0.00000 0.00000 0.00000 -0.00032 42 4ZZ -0.00630 0.00000 0.00000 0.00000 0.00006 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00010 -0.00004 0.00018 0.00000 0.00000 47 2S 0.00145 -0.00033 0.00161 0.00000 0.00000 48 5 C 1S 0.00004 0.00004 0.00006 0.00000 0.00000 49 2S -0.00060 -0.00030 -0.00090 0.00000 0.00000 50 2PX -0.00089 0.00066 -0.00151 0.00000 0.00000 51 2PY -0.00052 -0.00076 0.00146 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 53 3S -0.00492 -0.00112 -0.00250 0.00000 -0.00001 54 3PX -0.00217 0.00137 -0.00468 0.00000 0.00007 55 3PY -0.00406 -0.00310 0.00385 0.00000 -0.00009 56 3PZ 0.00001 -0.00001 -0.00001 -0.00622 0.00000 57 4XX 0.00000 0.00008 -0.00007 0.00000 0.00000 58 4YY 0.00002 -0.00007 0.00009 0.00000 0.00000 59 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 60 4XY 0.00000 0.00008 -0.00001 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00038 0.00000 -0.00003 0.00000 -0.00021 64 2S 0.00713 0.01140 -0.00055 0.00000 0.00287 65 2PX 0.03453 0.00642 0.00261 0.00000 0.00101 66 2PY 0.00662 0.00641 0.00064 0.00000 0.00126 67 2PZ 0.00000 0.00000 0.00000 0.02815 0.00000 68 3S -0.01330 -0.00807 0.00018 0.00000 0.00350 69 3PX -0.00494 -0.00063 -0.00301 0.00000 0.00064 70 3PY 0.00623 0.00208 -0.00489 0.00000 0.00023 71 3PZ 0.00000 0.00000 0.00000 0.04769 0.00000 72 4XX 0.00271 0.00093 0.00022 0.00000 0.00006 73 4YY -0.00171 -0.00147 -0.00017 0.00000 -0.00007 74 4ZZ -0.00048 -0.00048 0.00004 0.00000 -0.00005 75 4XY 0.00027 -0.00001 -0.00002 0.00000 -0.00009 76 4XZ 0.00000 0.00000 0.00000 0.00105 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 78 7 H 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 79 2S 0.00006 0.00006 0.00014 0.00000 0.00000 80 8 C 1S 0.00001 -0.00005 -0.00007 0.00000 0.00000 81 2S -0.00158 -0.00102 0.00090 0.00000 0.00003 82 2PX -0.00192 0.00276 0.00112 0.00000 0.00014 83 2PY -0.00004 0.00121 0.00058 0.00000 0.00003 84 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 85 3S -0.00666 -0.00424 0.00203 0.00000 0.00017 86 3PX 0.00374 0.00707 0.00048 0.00000 0.00033 87 3PY -0.00313 -0.00081 -0.00272 0.00000 0.00001 88 3PZ 0.00000 -0.00001 0.00000 -0.00308 0.00000 89 4XX 0.00051 0.00051 -0.00017 0.00000 0.00000 90 4YY -0.00017 -0.00021 0.00001 0.00000 0.00000 91 4ZZ 0.00001 -0.00003 -0.00001 0.00000 0.00000 92 4XY -0.00001 0.00000 -0.00005 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 95 9 H 1S -0.00434 0.00133 -0.00388 0.00000 0.00002 96 2S -0.01383 0.00142 -0.01137 0.00000 0.00052 97 10 N 1S 0.00050 0.00092 0.00080 -0.00002 -0.00004 98 2S -0.00777 -0.00847 -0.00728 0.00016 0.00084 99 2PX 0.00676 -0.00008 0.00216 -0.00013 -0.00116 100 2PY 0.00503 0.00319 0.00020 -0.00011 0.00216 101 2PZ -0.00012 -0.00021 -0.00023 0.00509 -0.00001 102 3S -0.02569 -0.01620 -0.01369 0.00015 0.00195 103 3PX 0.00608 0.00119 0.00021 -0.00011 -0.00114 104 3PY 0.00514 0.00222 0.00166 -0.00009 0.00199 105 3PZ -0.00022 -0.00038 -0.00041 0.00235 -0.00002 106 4XX 0.00053 -0.00029 0.00007 0.00003 0.00010 107 4YY 0.00032 0.00031 -0.00017 0.00003 -0.00023 108 4ZZ -0.00024 0.00015 0.00008 -0.00002 -0.00002 109 4XY 0.00054 0.00000 0.00000 0.00000 -0.00004 110 4XZ 0.00001 0.00000 0.00001 0.00062 -0.00001 111 4YZ 0.00001 0.00001 0.00000 0.00052 0.00001 112 11 H 1S -0.00279 -0.00100 -0.00130 -0.00021 0.00022 113 2S -0.00363 -0.00067 -0.00054 -0.00055 0.00083 114 12 H 1S -0.00237 -0.00165 -0.00099 -0.00017 -0.00004 115 2S -0.00295 -0.00011 -0.00102 -0.00042 -0.00056 116 13 H 1S -0.00445 -0.00450 -0.00075 0.00000 -0.00002 117 2S -0.01008 -0.00807 0.00022 0.00000 -0.00049 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00003 0.00003 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 3S 0.00055 0.00050 -0.00003 0.00000 0.00000 124 3PX 0.00078 0.00101 -0.00006 0.00000 0.00000 125 3PY 0.00000 0.00001 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00002 0.00006 0.00002 0.00000 0.00000 136 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00002 -0.00006 0.00002 0.00000 0.00000 139 3PX 0.00035 0.00091 0.00026 0.00000 0.00000 140 3PY -0.00004 -0.00014 0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX -0.00001 -0.00003 0.00001 0.00000 0.00000 155 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00155 42 4ZZ 0.00008 0.00111 43 4XY 0.00000 0.00000 0.00202 44 4XZ 0.00000 0.00000 0.00000 0.00145 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 -0.00003 0.00000 0.00000 54 3PX -0.00007 0.00001 0.00002 0.00000 0.00000 55 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00003 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00001 0.00000 -0.00007 0.00000 0.00000 64 2S -0.00061 -0.00031 0.00074 0.00000 0.00000 65 2PX -0.00149 -0.00066 0.00156 0.00000 0.00000 66 2PY 0.00005 -0.00010 0.00087 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00260 -0.00004 68 3S -0.00195 -0.00012 0.00045 0.00000 0.00000 69 3PX -0.00139 -0.00035 0.00016 0.00000 0.00000 70 3PY -0.00020 0.00001 0.00023 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00187 -0.00005 72 4XX -0.00006 -0.00006 -0.00007 0.00000 0.00000 73 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 74 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 75 4XY 0.00000 -0.00001 -0.00013 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 77 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00001 0.00000 0.00000 82 2PX -0.00001 0.00000 0.00005 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 85 3S -0.00002 0.00000 0.00007 0.00000 0.00000 86 3PX -0.00010 -0.00004 0.00004 0.00000 0.00000 87 3PY 0.00002 -0.00001 -0.00005 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00025 -0.00004 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 96 2S -0.00045 0.00011 0.00036 0.00000 0.00000 97 10 N 1S -0.00002 0.00000 -0.00019 0.00000 0.00000 98 2S 0.00044 -0.00023 0.00288 0.00005 0.00004 99 2PX 0.00169 -0.00042 0.00223 -0.00001 -0.00001 100 2PY -0.00102 -0.00036 0.00149 -0.00001 0.00000 101 2PZ 0.00000 0.00001 0.00001 0.00219 0.00186 102 3S 0.00111 -0.00123 0.00255 0.00005 0.00004 103 3PX 0.00169 -0.00132 0.00024 -0.00001 -0.00002 104 3PY -0.00123 -0.00111 0.00006 -0.00001 0.00000 105 3PZ 0.00000 -0.00002 0.00001 0.00278 0.00235 106 4XX -0.00022 -0.00001 -0.00002 0.00000 0.00001 107 4YY 0.00008 -0.00001 0.00000 0.00001 0.00000 108 4ZZ -0.00001 0.00002 -0.00006 0.00001 0.00001 109 4XY -0.00002 -0.00005 0.00005 0.00000 0.00000 110 4XZ 0.00001 0.00000 0.00001 -0.00001 0.00000 111 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00001 112 11 H 1S -0.00003 0.00000 -0.00001 0.00002 0.00000 113 2S -0.00049 0.00010 -0.00014 0.00004 0.00001 114 12 H 1S 0.00021 0.00000 0.00001 0.00000 0.00001 115 2S 0.00089 0.00011 -0.00012 0.00001 0.00003 116 13 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 117 2S 0.00051 0.00010 0.00028 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21685 47 2S 0.10796 0.14125 48 5 C 1S 0.00000 0.00023 2.05250 49 2S -0.00021 -0.00330 -0.01361 0.32679 50 2PX -0.00039 -0.00487 0.00000 0.00000 0.43242 51 2PY -0.00032 -0.00454 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00343 -0.01066 -0.03193 0.21204 0.00000 54 3PX -0.00090 -0.00424 0.00000 0.00000 0.06298 55 3PY -0.00118 -0.00489 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00002 -0.00054 -0.00154 0.00078 0.00000 58 4YY 0.00004 0.00063 -0.00146 -0.00073 0.00000 59 4ZZ 0.00000 0.00007 -0.00089 -0.01137 0.00000 60 4XY 0.00010 0.00033 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 -0.00008 -0.00001 65 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 66 2PY 0.00000 0.00002 0.00000 -0.00026 -0.00002 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00001 0.00022 0.00002 -0.00127 -0.00062 69 3PX 0.00000 0.00000 0.00004 -0.00045 -0.00008 70 3PY 0.00003 0.00069 -0.00002 -0.00124 -0.00127 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S -0.00001 -0.00075 -0.00213 0.03320 0.05609 79 2S -0.00064 -0.00311 -0.00114 0.01063 0.03105 80 8 C 1S 0.00000 0.00000 0.00000 -0.00058 -0.00014 81 2S 0.00000 0.00018 -0.00057 0.01188 0.00233 82 2PX 0.00000 0.00009 -0.00007 0.00080 0.00196 83 2PY 0.00000 0.00039 -0.00266 0.03828 0.00541 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00010 0.00121 0.00009 0.01189 0.00118 86 3PX -0.00013 -0.00081 -0.00002 0.00155 0.01369 87 3PY 0.00023 0.00206 -0.00050 0.01397 -0.00156 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 -0.00002 0.00001 -0.00062 0.00007 90 4YY 0.00000 0.00000 -0.00026 0.00330 0.00057 91 4ZZ 0.00000 0.00000 0.00000 -0.00035 -0.00001 92 4XY 0.00000 -0.00001 -0.00002 0.00027 0.00168 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 96 2S -0.00085 -0.00389 0.00000 0.00014 0.00049 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 103 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00011 -0.00001 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00002 -0.00005 120 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00011 121 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00007 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00004 0.00003 -0.00049 -0.00319 124 3PX 0.00000 -0.00004 0.00004 -0.00060 -0.00240 125 3PY 0.00000 -0.00001 0.00000 -0.00023 0.00092 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00001 139 3PX 0.00000 0.00000 0.00000 0.00001 0.00001 140 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 151 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 -0.00006 -0.00037 154 3PX 0.00000 0.00000 0.00001 -0.00037 -0.00073 155 3PY 0.00000 0.00000 0.00000 -0.00020 -0.00039 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PY 0.41565 52 2PZ 0.00000 0.34163 53 3S 0.00000 0.00000 0.28900 54 3PX 0.00000 0.00000 0.00000 0.05306 55 3PY 0.10044 0.00000 0.00000 0.00000 0.11911 56 3PZ 0.00000 0.13222 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00106 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00752 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00002 -0.00003 0.00005 64 2S -0.00031 0.00000 -0.00121 0.00009 -0.00187 65 2PX -0.00016 0.00000 -0.00090 -0.00052 -0.00137 66 2PY -0.00079 0.00000 -0.00685 0.00152 -0.00926 67 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 68 3S -0.00677 0.00000 -0.00548 0.00045 -0.01203 69 3PX -0.00441 0.00000 -0.00421 -0.00350 -0.01116 70 3PY -0.00500 0.00001 -0.01075 0.00270 -0.01430 71 3PZ 0.00000 -0.00242 0.00000 0.00000 0.00000 72 4XX -0.00002 0.00000 -0.00010 0.00002 -0.00038 73 4YY 0.00017 0.00000 0.00034 -0.00010 0.00096 74 4ZZ 0.00000 0.00000 0.00002 -0.00001 0.00002 75 4XY 0.00001 0.00000 -0.00004 -0.00004 -0.00007 76 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 78 7 H 1S 0.04485 0.00000 0.04384 0.01931 0.02614 79 2S 0.02497 0.00000 0.02197 0.01751 0.01484 80 8 C 1S -0.00281 0.00000 0.00028 -0.00014 -0.00045 81 2S 0.04296 0.00000 0.00834 -0.00019 0.01451 82 2PX 0.00421 0.00000 -0.00019 0.00390 0.00129 83 2PY 0.09376 0.00001 0.04914 0.00514 0.02505 84 2PZ 0.00001 0.02146 0.00000 0.00000 0.00000 85 3S 0.03320 -0.00001 0.00566 -0.00238 0.00409 86 3PX 0.00302 0.00000 -0.00110 -0.00411 0.00202 87 3PY -0.00456 0.00001 -0.01190 -0.00236 -0.00363 88 3PZ 0.00000 0.02963 0.00000 0.00000 0.00000 89 4XX -0.00156 0.00000 -0.00264 -0.00009 -0.00221 90 4YY 0.00089 0.00000 0.00442 0.00028 0.00083 91 4ZZ -0.00070 0.00000 -0.00041 0.00000 -0.00030 92 4XY 0.00056 0.00000 0.00009 0.00028 0.00005 93 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00239 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00010 0.00028 -0.00001 96 2S -0.00001 0.00000 0.00127 0.00268 -0.00011 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00002 0.00000 0.00008 103 3PX 0.00000 0.00000 0.00011 0.00005 0.00021 104 3PY 0.00000 0.00000 0.00006 0.00013 0.00005 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00013 -0.00002 0.00039 117 2S 0.00045 0.00000 0.00183 -0.00011 0.00320 118 14 N 1S 0.00000 0.00000 0.00011 -0.00011 0.00021 119 2S -0.00007 0.00000 -0.00206 0.00176 -0.00357 120 2PX -0.00017 0.00000 -0.00082 -0.00036 0.00034 121 2PY -0.00008 0.00000 -0.00194 -0.00229 -0.00296 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00224 0.00000 -0.01098 0.00149 -0.01425 124 3PX -0.00289 0.00000 -0.00560 -0.00107 -0.00456 125 3PY 0.00360 0.00000 0.00104 0.00631 0.00645 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX -0.00002 0.00000 -0.00004 -0.00048 -0.00114 128 4YY 0.00005 0.00000 0.00020 0.00064 0.00121 129 4ZZ 0.00000 0.00000 0.00004 -0.00008 0.00004 130 4XY 0.00005 0.00000 0.00003 0.00024 0.00031 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 -0.00001 0.00008 135 2PX 0.00000 0.00000 0.00005 -0.00002 0.00000 136 2PY 0.00000 0.00000 0.00001 0.00018 0.00023 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00003 0.00000 0.00037 -0.00002 0.00137 139 3PX 0.00005 0.00000 0.00070 -0.00012 0.00021 140 3PY 0.00007 0.00000 0.00025 0.00163 0.00263 141 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 143 4YY 0.00000 0.00000 0.00000 0.00004 0.00002 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00004 -0.00003 149 2S 0.00000 0.00000 -0.00009 -0.00083 0.00031 150 2PX 0.00000 0.00000 -0.00104 0.00187 0.00066 151 2PY 0.00000 0.00000 -0.00011 0.00100 -0.00007 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00016 0.00000 0.00006 -0.00537 0.00121 154 3PX -0.00016 0.00000 -0.00515 0.00626 0.00312 155 3PY 0.00001 0.00000 -0.00078 0.00451 -0.00190 156 3PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00022 0.00026 0.00005 158 4YY 0.00000 0.00000 0.00004 -0.00005 -0.00008 159 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00003 160 4XY 0.00000 0.00000 0.00006 0.00003 -0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PZ 0.16215 57 4XX 0.00000 0.00116 58 4YY 0.00000 -0.00021 0.00117 59 4ZZ 0.00000 0.00002 0.00003 0.00093 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00147 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00001 0.00000 0.00001 65 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00009 0.00000 0.00005 67 2PZ -0.00238 0.00000 0.00000 0.00000 0.00000 68 3S 0.00001 0.00002 0.00007 0.00003 0.00009 69 3PX 0.00000 0.00004 -0.00004 0.00002 -0.00009 70 3PY 0.00001 -0.00011 0.00037 0.00002 0.00015 71 3PZ -0.01103 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00161 0.00011 -0.00070 0.00423 79 2S 0.00000 0.00177 0.00011 -0.00059 0.00079 80 8 C 1S 0.00000 0.00001 -0.00026 0.00000 -0.00003 81 2S 0.00000 -0.00074 0.00374 -0.00036 0.00026 82 2PX 0.00000 0.00003 0.00056 -0.00004 0.00097 83 2PY 0.00000 -0.00149 0.00275 -0.00093 0.00097 84 2PZ 0.02991 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00193 0.00331 -0.00062 0.00017 86 3PX 0.00000 0.00001 -0.00009 -0.00005 -0.00008 87 3PY 0.00001 -0.00030 0.00007 -0.00029 -0.00001 88 3PZ 0.04470 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00003 -0.00010 0.00001 -0.00001 90 4YY 0.00000 -0.00001 0.00006 -0.00007 -0.00007 91 4ZZ 0.00000 0.00001 -0.00005 0.00002 -0.00001 92 4XY 0.00000 0.00000 -0.00007 0.00000 -0.00018 93 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00172 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00001 120 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 122 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00017 -0.00021 0.00004 0.00018 124 3PX 0.00000 0.00015 -0.00020 0.00002 0.00010 125 3PY 0.00000 -0.00006 0.00005 -0.00001 0.00017 126 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 131 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ -0.00031 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00002 0.00000 0.00000 -0.00001 154 3PX 0.00000 0.00007 -0.00001 0.00000 -0.00005 155 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 156 3PZ -0.00086 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00047 62 4YZ 0.00000 0.00054 63 6 C 1S 0.00000 0.00000 2.05241 64 2S 0.00000 0.00000 -0.01338 0.32361 65 2PX 0.00000 0.00000 0.00000 0.00000 0.41218 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 -0.03311 0.21977 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.09002 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ -0.00004 0.00020 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00140 -0.00135 0.00000 73 4YY 0.00000 0.00000 -0.00164 0.00205 0.00000 74 4ZZ 0.00000 0.00000 -0.00089 -0.01143 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00011 0.00014 80 8 C 1S 0.00000 0.00000 0.00000 -0.00061 -0.00156 81 2S 0.00000 0.00000 -0.00059 0.01244 0.02399 82 2PX 0.00000 0.00000 -0.00136 0.01916 0.01556 83 2PY 0.00000 0.00000 -0.00145 0.02159 0.03791 84 2PZ 0.00009 0.00224 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 -0.00015 0.01453 0.01609 86 3PX 0.00000 0.00000 -0.00016 0.00986 0.00041 87 3PY 0.00000 0.00000 -0.00052 0.00728 -0.00218 88 3PZ 0.00006 0.00135 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 -0.00002 0.00024 -0.00154 90 4YY 0.00000 0.00000 -0.00005 0.00047 0.00150 91 4ZZ 0.00000 0.00000 0.00000 -0.00036 -0.00035 92 4XY 0.00000 0.00000 -0.00021 0.00220 0.00133 93 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YZ -0.00003 -0.00002 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00013 0.00037 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00003 -0.00013 99 2PX 0.00000 0.00000 0.00000 -0.00011 -0.00042 100 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00004 -0.00083 -0.00404 103 3PX 0.00000 0.00000 0.00010 -0.00170 -0.00438 104 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00103 105 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 106 4XX 0.00000 0.00000 0.00000 0.00004 0.00021 107 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 -0.00001 0.00017 0.00055 114 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00004 115 2S 0.00000 0.00000 0.00001 -0.00027 -0.00101 116 13 H 1S 0.00000 0.00000 -0.00207 0.03219 0.00646 117 2S 0.00000 0.00000 -0.00092 0.00841 0.00354 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00002 -0.00012 120 2PX 0.00000 0.00000 0.00000 -0.00010 -0.00042 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00004 -0.00076 -0.00481 124 3PX 0.00000 0.00000 0.00006 -0.00108 -0.00276 125 3PY 0.00000 0.00000 -0.00001 0.00011 0.00211 126 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00002 0.00011 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 -0.00007 -0.00058 139 3PX 0.00000 0.00000 0.00001 -0.00062 -0.00107 140 3PY 0.00000 0.00000 0.00000 0.00006 -0.00004 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00003 154 3PX 0.00000 0.00000 0.00000 0.00003 0.00011 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2PY 0.42868 67 2PZ 0.00000 0.35571 68 3S 0.00000 0.00000 0.31247 69 3PX 0.00000 0.00000 0.00000 0.13440 70 3PY 0.08446 0.00000 0.00000 0.00000 0.08046 71 3PZ 0.00000 0.14043 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00175 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00266 0.00000 0.00000 74 4ZZ 0.00000 0.00000 -0.00764 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00013 0.00016 0.00023 79 2S 0.00029 0.00000 0.00178 0.00114 0.00189 80 8 C 1S -0.00138 0.00000 0.00053 -0.00071 0.00013 81 2S 0.02094 0.00000 0.00698 0.00587 0.00807 82 2PX 0.03627 0.00000 0.01836 -0.00123 0.01299 83 2PY 0.01521 0.00000 0.02603 0.02693 -0.00127 84 2PZ 0.00000 0.02197 0.00001 0.00000 0.00000 85 3S 0.01366 0.00000 0.00168 -0.01268 -0.00086 86 3PX 0.00931 0.00000 -0.00641 0.00074 -0.00344 87 3PY 0.00143 0.00000 -0.00081 -0.01922 0.01067 88 3PZ 0.00000 0.03045 0.00001 0.00000 0.00000 89 4XX 0.00139 0.00000 -0.00007 -0.00049 0.00016 90 4YY -0.00125 0.00000 0.00077 0.00027 -0.00077 91 4ZZ -0.00039 0.00000 -0.00040 -0.00019 -0.00016 92 4XY 0.00098 0.00000 0.00120 -0.00001 -0.00002 93 4XZ 0.00000 0.00101 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00152 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00012 0.00025 0.00006 96 2S 0.00012 0.00000 0.00173 0.00258 0.00054 97 10 N 1S 0.00000 0.00000 0.00010 -0.00002 -0.00003 98 2S -0.00001 0.00000 -0.00170 0.00012 0.00033 99 2PX -0.00002 0.00000 -0.00447 -0.00220 0.00056 100 2PY 0.00000 0.00000 0.00021 0.00011 -0.00013 101 2PZ 0.00000 -0.00007 0.00000 -0.00002 0.00000 102 3S -0.00055 -0.00005 -0.00885 -0.00239 0.00080 103 3PX -0.00027 0.00010 -0.01391 -0.00204 0.00165 104 3PY -0.00005 0.00001 0.00048 -0.00074 -0.00063 105 3PZ 0.00000 -0.00273 -0.00004 -0.00011 0.00001 106 4XX 0.00000 0.00000 0.00032 0.00106 0.00008 107 4YY 0.00000 0.00000 -0.00013 -0.00041 -0.00001 108 4ZZ 0.00000 0.00000 0.00006 -0.00006 -0.00002 109 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00001 110 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00019 0.00030 0.00000 113 2S 0.00000 -0.00002 0.00179 0.00276 0.00001 114 12 H 1S 0.00000 0.00000 -0.00108 -0.00084 0.00009 115 2S 0.00048 -0.00005 -0.00207 -0.00301 0.00026 116 13 H 1S 0.09409 0.00001 0.04181 -0.00174 0.04762 117 2S 0.05298 0.00000 0.01454 0.00138 0.03051 118 14 N 1S 0.00000 0.00000 0.00011 0.00001 0.00007 119 2S -0.00001 0.00000 -0.00202 -0.00044 -0.00110 120 2PX -0.00003 0.00000 -0.00242 -0.00384 -0.00021 121 2PY 0.00000 0.00000 -0.00031 -0.00151 0.00057 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00005 0.00000 -0.01034 -0.00518 -0.00311 124 3PX 0.00072 0.00000 -0.00606 0.00735 0.00104 125 3PY -0.00063 0.00000 0.00078 0.00550 -0.00231 126 3PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 127 4XX 0.00001 0.00000 0.00003 0.00055 0.00003 128 4YY 0.00000 0.00000 0.00008 -0.00018 0.00003 129 4ZZ 0.00000 0.00000 0.00004 -0.00009 0.00002 130 4XY -0.00001 0.00000 0.00002 0.00062 -0.00021 131 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00002 134 2S 0.00000 0.00000 -0.00008 -0.00029 -0.00035 135 2PX -0.00001 0.00000 -0.00133 0.00638 -0.00089 136 2PY 0.00000 0.00000 -0.00007 -0.00110 -0.00028 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00005 0.00000 0.00039 -0.00371 -0.00165 139 3PX -0.00025 0.00000 -0.00698 0.02379 -0.00371 140 3PY -0.00005 0.00000 -0.00012 -0.00473 -0.00177 141 3PZ 0.00000 -0.00023 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00002 0.00048 -0.00006 143 4YY 0.00000 0.00000 -0.00006 -0.00030 0.00006 144 4ZZ 0.00000 0.00000 0.00001 0.00005 -0.00002 145 4XY 0.00000 0.00000 -0.00007 0.00009 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00002 0.00004 0.00003 150 2PX 0.00000 0.00000 0.00008 0.00020 0.00004 151 2PY 0.00000 0.00000 -0.00002 0.00020 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00001 0.00000 0.00033 0.00086 0.00051 154 3PX 0.00003 0.00000 0.00120 0.00219 0.00056 155 3PY 0.00000 0.00000 -0.00030 0.00189 0.00005 156 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 158 4YY 0.00000 0.00000 -0.00001 0.00002 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PZ 0.17452 72 4XX 0.00000 0.00090 73 4YY 0.00000 -0.00022 0.00152 74 4ZZ 0.00000 0.00007 -0.00003 0.00093 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00119 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 C 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00020 81 2S 0.00000 0.00012 0.00064 -0.00036 0.00231 82 2PX 0.00000 -0.00068 0.00101 -0.00048 0.00140 83 2PY 0.00000 0.00125 -0.00098 -0.00044 0.00130 84 2PZ 0.03028 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 0.00033 0.00028 -0.00066 0.00090 86 3PX 0.00000 -0.00007 -0.00008 -0.00030 0.00000 87 3PY -0.00001 -0.00028 0.00024 -0.00020 0.00000 88 3PZ 0.04575 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00009 -0.00031 0.00000 -0.00004 90 4YY 0.00000 -0.00017 0.00009 -0.00001 -0.00004 91 4ZZ 0.00000 -0.00001 -0.00001 0.00002 -0.00004 92 4XY 0.00000 -0.00005 0.00003 -0.00005 0.00005 93 4XZ 0.00068 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00115 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00005 0.00001 0.00000 0.00000 0.00000 99 2PX 0.00004 0.00003 0.00000 0.00000 0.00002 100 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 101 2PZ -0.00204 0.00000 0.00000 0.00000 0.00000 102 3S -0.00021 0.00010 -0.00003 0.00002 0.00010 103 3PX 0.00029 0.00038 -0.00009 0.00003 0.00016 104 3PY 0.00003 0.00007 -0.00001 0.00000 -0.00006 105 3PZ -0.01256 0.00001 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 113 2S -0.00017 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 115 2S -0.00018 -0.00007 0.00008 0.00000 -0.00003 116 13 H 1S 0.00000 -0.00108 0.00602 -0.00069 0.00110 117 2S -0.00001 -0.00229 0.00487 -0.00053 0.00023 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00037 -0.00015 0.00004 -0.00003 124 3PX 0.00000 0.00051 -0.00022 0.00002 -0.00001 125 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 126 3PZ -0.00066 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00026 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00001 0.00000 0.00001 139 3PX 0.00000 0.00002 0.00001 0.00000 0.00004 140 3PY 0.00000 -0.00004 0.00001 0.00000 0.00000 141 3PZ -0.00060 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ -0.00031 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XZ 0.00067 77 4YZ 0.00000 0.00034 78 7 H 1S 0.00000 0.00000 0.21324 79 2S 0.00000 0.00000 0.09609 0.12612 80 8 C 1S 0.00000 0.00000 0.00000 0.00022 2.05198 81 2S 0.00000 0.00000 -0.00017 -0.00315 -0.01483 82 2PX 0.00000 0.00000 0.00001 -0.00066 0.00000 83 2PY 0.00000 0.00000 -0.00079 -0.00933 0.00000 84 2PZ 0.00118 0.00112 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 -0.00286 -0.01246 -0.03090 86 3PX 0.00000 0.00000 0.00157 0.00252 0.00000 87 3PY 0.00000 0.00000 0.00156 -0.00479 0.00000 88 3PZ 0.00075 0.00066 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 -0.00001 -0.00008 -0.00133 90 4YY 0.00000 0.00000 0.00008 0.00030 -0.00138 91 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00091 92 4XY 0.00000 0.00000 0.00004 0.00020 0.00000 93 4XZ -0.00002 0.00004 0.00000 0.00000 0.00000 94 4YZ -0.00006 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00013 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00002 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 -0.00013 0.00022 118 14 N 1S 0.00000 0.00000 0.00000 0.00003 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00071 -0.00006 120 2PX 0.00000 0.00000 0.00000 -0.00008 -0.00049 121 2PY 0.00000 0.00000 0.00000 -0.00061 -0.00005 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00041 -0.00552 -0.00072 124 3PX 0.00000 0.00000 -0.00016 -0.00047 -0.00195 125 3PY 0.00000 0.00000 -0.00089 -0.00301 -0.00023 126 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 -0.00007 -0.00021 128 4YY 0.00000 0.00000 0.00000 0.00022 0.00001 129 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 4XY 0.00000 0.00000 0.00000 -0.00002 -0.00007 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00003 0.00000 139 3PX 0.00000 0.00000 0.00000 -0.00001 0.00014 140 3PY 0.00000 0.00000 0.00000 0.00013 0.00004 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 149 2S 0.00000 0.00000 0.00000 0.00045 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 151 2PY 0.00000 0.00000 -0.00001 0.00141 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00006 0.00465 0.00000 154 3PX 0.00000 0.00000 0.00015 0.00480 0.00020 155 3PY 0.00000 0.00000 -0.00052 0.00535 -0.00001 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 158 4YY 0.00000 0.00000 0.00000 -0.00022 0.00000 159 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00009 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.34802 82 2PX 0.00000 0.36087 83 2PY 0.00000 0.00000 0.45290 84 2PZ 0.00000 0.00000 0.00000 0.38005 85 3S 0.22407 0.00000 0.00000 0.00000 0.33033 86 3PX 0.00000 0.03768 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 -0.00742 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.13379 0.00000 89 4XX -0.00240 0.00000 0.00000 0.00000 -0.00238 90 4YY -0.00160 0.00000 0.00000 0.00000 -0.00119 91 4ZZ -0.01137 0.00000 0.00000 0.00000 -0.00634 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00001 0.00000 0.00000 0.00006 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00003 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00002 0.00006 0.00002 0.00000 0.00055 103 3PX 0.00004 0.00009 0.00002 0.00000 0.00086 104 3PY 0.00001 0.00004 0.00001 0.00000 0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00002 116 13 H 1S -0.00018 -0.00017 -0.00061 0.00000 -0.00189 117 2S -0.00317 -0.00114 -0.00936 0.00000 -0.01101 118 14 N 1S -0.00015 -0.00108 -0.00011 0.00000 0.00039 119 2S 0.00357 0.02201 0.00222 0.00000 -0.00731 120 2PX 0.01649 0.05705 0.00745 0.00000 0.01218 121 2PY 0.00166 0.00736 -0.00067 0.00000 0.00092 122 2PZ 0.00000 0.00000 0.00000 0.00399 0.00000 123 3S 0.00641 0.04973 0.00561 0.00000 -0.00981 124 3PX 0.01199 0.02000 0.00826 0.00000 -0.01761 125 3PY 0.00136 0.00770 0.01214 0.00000 -0.00096 126 3PZ 0.00000 0.00000 0.00000 0.00717 0.00000 127 4XX 0.00389 0.00329 0.00136 0.00000 0.00846 128 4YY -0.00077 -0.00241 0.00004 0.00000 -0.00504 129 4ZZ -0.00014 -0.00008 -0.00001 0.00000 0.00052 130 4XY 0.00104 0.00243 0.00032 0.00000 0.00107 131 4XZ 0.00000 0.00000 0.00000 0.00215 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00007 134 2S -0.00002 -0.00007 -0.00005 0.00000 -0.00118 135 2PX -0.00012 -0.00031 -0.00022 0.00000 -0.00624 136 2PY -0.00006 -0.00025 -0.00011 0.00000 -0.00100 137 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 138 3S -0.00015 -0.00026 -0.00279 0.00000 -0.00324 139 3PX -0.00345 -0.00448 -0.00421 0.00000 -0.02718 140 3PY -0.00113 -0.00294 -0.00238 0.00000 -0.00406 141 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 142 4XX 0.00000 0.00000 0.00005 0.00000 -0.00012 143 4YY -0.00002 -0.00006 -0.00001 0.00000 -0.00030 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 145 4XY -0.00001 0.00006 -0.00001 0.00000 -0.00036 146 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00007 149 2S -0.00002 -0.00011 0.00000 0.00000 -0.00119 150 2PX -0.00019 -0.00092 0.00002 0.00000 -0.00794 151 2PY 0.00001 0.00001 0.00000 0.00000 0.00060 152 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 153 3S -0.00020 -0.00240 -0.00053 0.00000 -0.00365 154 3PX -0.00496 -0.01428 -0.00007 0.00000 -0.03447 155 3PY 0.00028 0.00036 0.00020 0.00000 0.00264 156 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 157 4XX -0.00002 0.00007 0.00000 0.00000 -0.00085 158 4YY 0.00000 -0.00002 0.00000 0.00000 0.00013 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 160 4XY -0.00001 -0.00002 0.00000 0.00000 -0.00008 161 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.08964 87 3PY 0.00000 0.07142 88 3PZ 0.00000 0.00000 0.14696 89 4XX 0.00000 0.00000 0.00000 0.00222 90 4YY 0.00000 0.00000 0.00000 -0.00035 0.00133 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00010 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00018 0.00005 0.00000 0.00001 0.00000 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00004 0.00000 0.00000 0.00000 99 2PX 0.00002 0.00010 0.00000 0.00000 0.00000 100 2PY -0.00006 0.00001 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 102 3S 0.00036 0.00056 0.00000 0.00000 0.00000 103 3PX 0.00020 0.00108 0.00001 -0.00001 0.00000 104 3PY -0.00037 0.00006 0.00000 0.00000 0.00000 105 3PZ -0.00001 0.00000 -0.00013 0.00000 0.00000 106 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 114 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 115 2S 0.00006 -0.00012 0.00001 0.00000 0.00000 116 13 H 1S -0.00112 0.00587 0.00000 -0.00002 0.00013 117 2S -0.00310 0.00175 0.00000 -0.00051 0.00095 118 14 N 1S 0.00424 0.00044 0.00000 -0.00011 0.00001 119 2S -0.04789 -0.00491 0.00000 0.00291 -0.00029 120 2PX 0.01038 0.00484 0.00000 0.00451 -0.00081 121 2PY 0.00490 0.00993 0.00000 0.00126 0.00006 122 2PZ 0.00000 0.00000 0.00382 0.00000 0.00000 123 3S -0.06778 -0.00776 0.00000 0.00652 -0.00206 124 3PX -0.00274 -0.00299 0.00000 0.00397 -0.00179 125 3PY -0.00169 -0.00656 0.00000 0.00066 -0.00012 126 3PZ 0.00000 0.00000 0.00527 0.00000 0.00000 127 4XX 0.00426 -0.00037 0.00000 0.00002 -0.00006 128 4YY -0.00280 0.00026 0.00000 -0.00011 0.00002 129 4ZZ 0.00220 0.00024 0.00000 -0.00004 0.00000 130 4XY 0.00017 -0.00128 0.00000 0.00003 0.00000 131 4XZ 0.00000 0.00000 0.00163 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00017 0.00000 0.00000 133 15 O 1S -0.00014 -0.00006 0.00000 0.00000 0.00000 134 2S 0.00092 0.00192 0.00000 0.00000 0.00000 135 2PX -0.00252 -0.00468 0.00000 0.00000 0.00001 136 2PY -0.00697 0.00230 0.00000 -0.00001 0.00001 137 2PZ 0.00000 0.00000 -0.00106 0.00000 0.00000 138 3S 0.01167 0.00683 0.00000 -0.00004 0.00003 139 3PX -0.00562 -0.01431 0.00000 -0.00019 0.00038 140 3PY -0.01588 0.00573 0.00000 -0.00028 0.00019 141 3PZ 0.00000 0.00000 -0.00511 0.00000 0.00000 142 4XX 0.00013 -0.00033 0.00000 0.00000 0.00000 143 4YY -0.00191 0.00025 0.00000 0.00000 0.00000 144 4ZZ 0.00011 -0.00011 0.00000 0.00000 0.00000 145 4XY -0.00016 -0.00003 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 147 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 148 16 O 1S -0.00020 0.00001 0.00000 0.00000 0.00000 149 2S 0.00249 0.00026 0.00000 0.00000 0.00000 150 2PX -0.01077 0.00110 0.00000 0.00003 0.00000 151 2PY -0.00005 -0.00184 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 -0.00101 0.00000 0.00000 153 3S 0.01759 -0.00034 0.00000 -0.00009 0.00003 154 3PX -0.02582 0.00261 0.00000 0.00017 0.00000 155 3PY 0.00108 -0.00755 0.00000 -0.00005 0.00000 156 3PZ 0.00000 0.00000 -0.00491 0.00000 0.00000 157 4XX -0.00110 0.00014 0.00000 0.00003 0.00000 158 4YY -0.00060 0.00006 0.00000 0.00000 0.00000 159 4ZZ 0.00005 -0.00003 0.00000 0.00000 0.00000 160 4XY -0.00023 -0.00028 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 162 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00094 92 4XY 0.00000 0.00158 93 4XZ 0.00000 0.00000 0.00062 94 4YZ 0.00000 0.00000 0.00000 0.00106 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21689 96 2S 0.00000 0.00000 0.00000 0.00000 0.11207 97 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 -0.00041 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 -0.00060 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00064 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00008 -0.00003 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 119 2S -0.00012 0.00078 0.00000 0.00000 0.00000 120 2PX -0.00047 0.00217 0.00000 0.00000 0.00000 121 2PY -0.00005 0.00016 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00120 0.00012 0.00000 123 3S -0.00084 0.00086 0.00000 0.00000 0.00000 124 3PX -0.00122 0.00047 0.00000 0.00000 0.00000 125 3PY -0.00012 -0.00013 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00120 0.00011 0.00000 127 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 130 4XY -0.00002 -0.00004 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00006 0.00000 0.00000 0.00000 139 3PX 0.00003 0.00017 0.00000 0.00000 0.00000 140 3PY 0.00004 0.00003 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00008 0.00007 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 153 3S 0.00001 0.00001 0.00000 0.00000 0.00000 154 3PX 0.00006 0.00023 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15498 97 10 N 1S 0.00001 2.05815 98 2S -0.00025 -0.02520 0.38394 99 2PX 0.00008 0.00000 0.00000 0.47874 100 2PY -0.00050 0.00000 0.00000 0.00000 0.47879 101 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 102 3S -0.00301 -0.03551 0.34807 0.00000 0.00000 103 3PX 0.00028 0.00000 0.00000 0.13207 0.00000 104 3PY -0.00279 0.00000 0.00000 0.00000 0.12955 105 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00006 -0.00097 0.00333 0.00000 0.00000 107 4YY -0.00009 -0.00099 0.00393 0.00000 0.00000 108 4ZZ 0.00000 -0.00045 -0.01068 0.00000 0.00000 109 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00048 -0.00178 0.02807 0.07522 0.00884 113 2S 0.00415 0.00003 -0.00147 0.02569 0.00319 114 12 H 1S 0.00000 -0.00178 0.02812 0.00581 0.08034 115 2S -0.00011 0.00003 -0.00147 0.00206 0.02732 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2S -0.00013 0.00001 -0.00022 -0.00050 0.00009 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PZ 0.66954 102 3S 0.00000 0.55923 103 3PX 0.00000 0.00000 0.14233 104 3PY 0.00000 0.00000 0.00000 0.13471 105 3PZ 0.27992 0.00000 0.00000 0.00000 0.44043 106 4XX 0.00000 0.00420 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00441 0.00000 0.00000 0.00000 108 4ZZ 0.00000 -0.01400 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.01084 0.04144 0.06058 0.00746 0.01234 113 2S 0.00396 -0.01398 0.03354 0.00413 0.00813 114 12 H 1S 0.00872 0.04185 0.00495 0.06549 0.01028 115 2S 0.00309 -0.01459 0.00262 0.03643 0.00656 116 13 H 1S 0.00000 -0.00035 -0.00048 -0.00001 0.00000 117 2S -0.00001 -0.00248 -0.00274 0.00031 -0.00004 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 124 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XX 0.00108 107 4YY -0.00013 0.00118 108 4ZZ -0.00009 -0.00011 0.00154 109 4XY 0.00000 0.00000 0.00000 0.00072 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00386 -0.00098 0.00005 0.00111 0.00260 113 2S 0.00232 -0.00196 0.00103 0.00010 0.00028 114 12 H 1S -0.00101 0.00468 -0.00010 0.00081 0.00018 115 2S -0.00198 0.00263 0.00082 0.00006 0.00003 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00008 0.00006 0.00000 0.00001 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4YZ 0.00115 112 11 H 1S 0.00032 0.20583 113 2S 0.00005 0.06784 0.06532 114 12 H 1S 0.00238 -0.00113 -0.00790 0.20541 115 2S 0.00026 -0.00780 -0.01278 0.06689 0.06395 116 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00061 117 2S 0.00000 0.00000 -0.00008 0.00039 0.00355 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21304 117 2S 0.09712 0.13270 118 14 N 1S 0.00000 0.00004 2.05950 119 2S 0.00000 -0.00077 -0.02896 0.45206 120 2PX -0.00001 -0.00054 0.00000 0.00000 0.54805 121 2PY 0.00000 -0.00030 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00049 -0.00589 -0.03279 0.35040 0.00000 124 3PX -0.00085 -0.00240 0.00000 0.00000 0.08388 125 3PY -0.00035 -0.00137 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00008 -0.00073 -0.00310 0.00000 128 4YY 0.00000 0.00011 -0.00067 -0.00439 0.00000 129 4ZZ 0.00000 0.00001 -0.00039 -0.01224 0.00000 130 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 -0.00005 0.00000 -0.00001 -0.00003 134 2S 0.00000 0.00053 -0.00004 0.00047 0.00094 135 2PX -0.00001 0.00238 -0.00003 0.00080 0.00190 136 2PY 0.00000 0.00019 -0.00099 0.03158 0.00527 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00010 0.00542 0.00183 -0.03174 -0.00011 139 3PX -0.00026 0.01126 0.00002 -0.00011 -0.00065 140 3PY -0.00013 0.00044 -0.00387 0.04164 0.00426 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00008 0.00001 -0.00034 0.00011 143 4YY 0.00000 -0.00020 -0.00085 0.01059 0.00155 144 4ZZ 0.00000 -0.00004 0.00000 -0.00039 0.00002 145 4XY 0.00000 -0.00002 -0.00006 0.00054 0.00244 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00040 149 2S 0.00000 0.00000 -0.00005 0.00047 0.00964 150 2PX 0.00000 0.00000 -0.00050 0.01581 0.01709 151 2PY 0.00000 0.00001 -0.00053 0.01671 0.03502 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00002 0.00181 -0.03167 -0.00524 154 3PX 0.00000 0.00006 -0.00155 0.01703 0.00283 155 3PY 0.00000 0.00011 -0.00233 0.02461 0.02474 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00018 0.00272 0.00009 158 4YY 0.00000 0.00000 -0.00019 0.00298 0.00574 159 4ZZ 0.00000 0.00000 0.00000 -0.00039 -0.00021 160 4XY 0.00000 0.00000 -0.00053 0.00510 0.00328 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.51455 122 2PZ 0.00000 0.49093 123 3S 0.00000 0.00000 0.55226 124 3PX 0.00000 0.00000 0.00000 0.09335 125 3PY 0.04385 0.00000 0.00000 0.00000 0.07497 126 3PZ 0.00000 0.13399 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00007 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.01338 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00999 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00068 0.00000 0.00212 -0.00008 0.00161 134 2S 0.01558 0.00000 -0.03086 0.00084 -0.02480 135 2PX 0.00440 0.00000 -0.00018 0.01689 0.00383 136 2PY 0.08629 0.00000 0.03052 0.00074 0.00549 137 2PZ 0.00000 0.01527 0.00000 0.00000 0.00000 138 3S -0.01047 0.00000 -0.12913 0.00277 -0.07057 139 3PX 0.00392 0.00000 -0.00299 0.03118 0.00513 140 3PY 0.04598 0.00000 0.03706 0.00164 0.00065 141 3PZ 0.00000 0.02913 0.00000 0.00000 0.00000 142 4XX -0.00043 0.00000 -0.00024 -0.00011 0.00160 143 4YY 0.01185 0.00000 0.01084 -0.00003 0.00151 144 4ZZ -0.00068 0.00000 -0.00087 0.00006 0.00021 145 4XY 0.00142 0.00000 0.00026 0.00165 0.00008 146 4XZ 0.00000 0.00020 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00537 0.00000 0.00000 0.00000 148 16 O 1S -0.00032 0.00000 0.00213 0.00039 0.00112 149 2S 0.00703 0.00000 -0.03091 -0.00762 -0.01631 150 2PX 0.03260 0.00000 0.01196 0.00009 0.01783 151 2PY 0.01344 0.00000 0.01966 0.00841 0.00037 152 2PZ 0.00000 0.01541 0.00000 0.00000 0.00000 153 3S -0.00602 0.00000 -0.12673 -0.02109 -0.04664 154 3PX 0.02386 0.00000 0.00581 0.00231 0.01949 155 3PY 0.00166 0.00000 0.03187 0.00812 0.00823 156 3PZ 0.00000 0.02934 0.00000 0.00000 0.00000 157 4XX 0.00547 0.00000 0.00458 -0.00091 0.00390 158 4YY -0.00026 0.00000 0.00434 0.00221 -0.00051 159 4ZZ -0.00043 0.00000 -0.00092 0.00029 -0.00007 160 4XY 0.00271 0.00000 0.00203 0.00001 -0.00003 161 4XZ 0.00000 0.00292 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00271 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.13599 127 4XX 0.00000 0.00510 128 4YY 0.00000 -0.00154 0.00611 129 4ZZ 0.00000 0.00021 -0.00011 0.00114 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00617 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00001 -0.00076 0.00000 -0.00006 134 2S 0.00000 -0.00076 0.00921 -0.00032 0.00060 135 2PX 0.00000 0.00034 0.00173 -0.00005 0.00779 136 2PY 0.00000 -0.00163 0.00384 -0.00060 0.00203 137 2PZ 0.02242 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00349 0.01464 -0.00066 0.00042 139 3PX 0.00000 -0.00034 0.00175 -0.00016 0.00885 140 3PY 0.00000 -0.00578 0.00437 -0.00159 0.00056 141 3PZ 0.03935 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00005 -0.00015 0.00001 0.00005 143 4YY 0.00000 -0.00034 0.00024 -0.00025 0.00017 144 4ZZ 0.00000 0.00001 -0.00006 0.00003 -0.00001 145 4XY 0.00000 0.00004 0.00011 -0.00001 0.00046 146 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00291 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 -0.00010 -0.00013 0.00000 -0.00058 149 2S 0.00000 0.00123 0.00173 -0.00033 0.00612 150 2PX 0.00000 -0.00357 0.00783 -0.00041 0.00243 151 2PY 0.00000 0.00766 -0.00345 -0.00025 0.00326 152 2PZ 0.02247 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00278 0.00421 -0.00067 0.00450 154 3PX 0.00000 -0.00580 0.01068 -0.00118 0.00019 155 3PY 0.00000 0.00969 -0.00552 -0.00061 0.00018 156 3PZ 0.03937 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 -0.00024 0.00047 -0.00005 0.00001 158 4YY 0.00000 0.00040 -0.00020 -0.00007 0.00007 159 4ZZ 0.00000 -0.00002 0.00001 0.00003 -0.00005 160 4XY 0.00000 -0.00001 -0.00007 -0.00014 0.00022 161 4XZ 0.00157 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00146 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00163 132 4YZ 0.00000 0.00471 133 15 O 1S 0.00000 0.00000 2.08022 134 2S 0.00000 0.00000 -0.04364 0.52171 135 2PX 0.00000 0.00000 0.00000 0.00000 0.84669 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ -0.00011 0.00789 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.04470 0.48984 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.28421 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ -0.00016 0.00844 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00036 -0.00649 0.00000 143 4YY 0.00000 0.00000 -0.00038 -0.00377 0.00000 144 4ZZ 0.00000 0.00000 -0.00043 -0.00410 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 147 4YZ 0.00001 0.00082 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 150 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 151 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00005 152 2PZ 0.00291 0.00488 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 -0.00007 -0.00109 154 3PX 0.00000 0.00000 -0.00002 0.00034 0.00024 155 3PY 0.00000 0.00000 0.00009 -0.00205 -0.00252 156 3PZ 0.00297 0.00530 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 161 4XZ 0.00014 0.00039 0.00000 0.00000 0.00000 162 4YZ 0.00024 0.00014 0.00000 0.00000 0.00000 136 137 138 139 140 136 2PY 0.51597 137 2PZ 0.00000 0.62574 138 3S 0.00000 0.00000 0.88416 139 3PX 0.00000 0.00000 0.00000 0.38279 140 3PY 0.13563 0.00000 0.00000 0.00000 0.14974 141 3PZ 0.00000 0.21223 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00949 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.01794 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00459 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00003 0.00004 149 2S -0.00002 0.00000 -0.00006 -0.00065 -0.00106 150 2PX 0.00001 0.00000 0.00072 0.00018 0.00120 151 2PY -0.00021 0.00000 -0.00285 -0.00194 -0.00925 152 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 153 3S -0.00097 0.00000 -0.00156 -0.00507 -0.00465 154 3PX 0.00064 0.00000 0.00336 0.00282 0.00474 155 3PY -0.00813 0.00000 -0.01343 -0.00886 -0.03029 156 3PZ 0.00000 -0.00276 0.00000 0.00000 0.00000 157 4XX -0.00001 0.00000 0.00013 0.00002 -0.00001 158 4YY 0.00006 0.00000 -0.00041 -0.00019 0.00005 159 4ZZ 0.00000 0.00000 0.00005 -0.00003 0.00002 160 4XY 0.00000 0.00000 -0.00013 0.00005 -0.00011 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3PZ 0.29024 142 4XX 0.00000 0.00076 143 4YY 0.00000 -0.00014 0.00471 144 4ZZ 0.00000 0.00010 -0.00011 0.00036 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00184 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 151 2PY 0.00000 0.00001 -0.00001 0.00000 0.00002 152 2PZ -0.00276 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00015 -0.00045 0.00005 -0.00011 154 3PX 0.00000 -0.00002 0.00018 0.00003 -0.00003 155 3PY 0.00000 0.00026 -0.00055 -0.00003 0.00000 156 3PZ -0.01745 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00006 0.00000 0.00001 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 161 4XZ -0.00007 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00011 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4XZ 0.00017 147 4YZ 0.00000 0.00240 148 16 O 1S 0.00000 0.00000 2.08024 149 2S 0.00000 0.00000 -0.04367 0.52226 150 2PX 0.00000 0.00000 0.00000 0.00000 0.68244 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.04468 0.48972 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.20999 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00004 -0.00022 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00036 -0.00532 0.00000 158 4YY 0.00000 0.00000 -0.00037 -0.00493 0.00000 159 4ZZ 0.00000 0.00000 -0.00043 -0.00404 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 152 153 154 155 151 2PY 0.68149 152 2PZ 0.00000 0.62418 153 3S 0.00000 0.00000 0.88268 154 3PX 0.00000 0.00000 0.00000 0.26699 155 3PY 0.20942 0.00000 0.00000 0.00000 0.26382 156 3PZ 0.00000 0.21132 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.01408 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.01341 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00441 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 3PZ 0.28847 157 4XX 0.00000 0.00267 158 4YY 0.00000 -0.00010 0.00257 159 4ZZ 0.00000 -0.00004 0.00003 0.00035 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00201 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 161 4XZ 0.00145 162 4YZ 0.00000 0.00112 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70730 3 2PX 0.75139 4 2PY 0.74714 5 2PZ 0.59029 6 3S 0.50297 7 3PX 0.21012 8 3PY 0.19673 9 3PZ 0.44603 10 4XX 0.01339 11 4YY 0.00261 12 4ZZ -0.02441 13 4XY 0.01027 14 4XZ 0.00235 15 4YZ 0.00526 16 2 C 1S 1.99190 17 2S 0.71166 18 2PX 0.76099 19 2PY 0.75702 20 2PZ 0.55786 21 3S 0.53210 22 3PX 0.16347 23 3PY 0.24158 24 3PZ 0.41793 25 4XX 0.00112 26 4YY 0.01356 27 4ZZ -0.02472 28 4XY 0.01161 29 4XZ 0.00672 30 4YZ 0.00234 31 3 C 1S 1.99191 32 2S 0.72124 33 2PX 0.73947 34 2PY 0.74889 35 2PZ 0.56763 36 3S 0.38685 37 3PX 0.08578 38 3PY 0.05241 39 3PZ 0.36355 40 4XX 0.00444 41 4YY 0.00365 42 4ZZ -0.02603 43 4XY 0.01881 44 4XZ 0.01107 45 4YZ 0.01006 46 4 H 1S 0.53215 47 2S 0.32252 48 5 C 1S 1.99187 49 2S 0.70859 50 2PX 0.77036 51 2PY 0.74915 52 2PZ 0.57713 53 3S 0.50912 54 3PX 0.18038 55 3PY 0.24279 56 3PZ 0.42300 57 4XX 0.00822 58 4YY 0.00545 59 4ZZ -0.02438 60 4XY 0.01260 61 4XZ 0.00396 62 4YZ 0.00451 63 6 C 1S 1.99186 64 2S 0.70516 65 2PX 0.74896 66 2PY 0.76091 67 2PZ 0.59579 68 3S 0.50570 69 3PX 0.22262 70 3PY 0.22956 71 3PZ 0.43812 72 4XX 0.00235 73 4YY 0.01265 74 4ZZ -0.02455 75 4XY 0.01130 76 4XZ 0.00569 77 4YZ 0.00257 78 7 H 1S 0.52472 79 2S 0.29993 80 8 C 1S 1.99182 81 2S 0.72315 82 2PX 0.64838 83 2PY 0.79264 84 2PZ 0.62987 85 3S 0.42937 86 3PX 0.05048 87 3PY 0.02980 88 3PZ 0.41563 89 4XX 0.00838 90 4YY 0.00428 91 4ZZ -0.02383 92 4XY 0.01520 93 4XZ 0.00503 94 4YZ 0.00841 95 9 H 1S 0.53213 96 2S 0.33566 97 10 N 1S 1.99161 98 2S 0.76750 99 2PX 0.78468 100 2PY 0.78452 101 2PZ 0.98833 102 3S 0.89360 103 3PX 0.40757 104 3PY 0.40376 105 3PZ 0.74611 106 4XX 0.01333 107 4YY 0.01487 108 4ZZ -0.02323 109 4XY 0.00664 110 4XZ 0.00636 111 4YZ 0.00587 112 11 H 1S 0.50712 113 2S 0.16493 114 12 H 1S 0.50640 115 2S 0.16231 116 13 H 1S 0.52404 117 2S 0.30469 118 14 N 1S 1.99198 119 2S 0.82195 120 2PX 0.84491 121 2PY 0.81126 122 2PZ 0.73441 123 3S 0.60435 124 3PX 0.22374 125 3PY 0.06163 126 3PZ 0.41249 127 4XX 0.01967 128 4YY 0.02810 129 4ZZ -0.02596 130 4XY 0.04827 131 4XZ 0.01174 132 4YZ 0.03315 133 15 O 1S 1.99274 134 2S 0.92402 135 2PX 1.15744 136 2PY 0.79864 137 2PZ 0.87943 138 3S 1.07028 139 3PX 0.66575 140 3PY 0.34858 141 3PZ 0.55166 142 4XX -0.01445 143 4YY 0.01444 144 4ZZ -0.01039 145 4XY 0.00821 146 4XZ 0.00065 147 4YZ 0.01124 148 16 O 1S 1.99275 149 2S 0.92461 150 2PX 0.97964 151 2PY 0.97803 152 2PZ 0.87717 153 3S 1.06954 154 3PX 0.49919 155 3PY 0.51370 156 3PZ 0.54911 157 4XX -0.00285 158 4YY -0.00288 159 4ZZ -0.01023 160 4XY 0.01403 161 4XZ 0.00640 162 4YZ 0.00557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976533 0.541097 0.531716 -0.038241 -0.046238 -0.059014 2 C 0.541097 4.878850 -0.004064 0.359530 0.488223 -0.043570 3 C 0.531716 -0.004064 4.533933 0.003552 -0.035674 0.466783 4 H -0.038241 0.359530 0.003552 0.574024 -0.038101 0.000972 5 C -0.046238 0.488223 -0.035674 -0.038101 5.078693 -0.115383 6 C -0.059014 -0.043570 0.466783 0.000972 -0.115383 5.213214 7 H 0.004165 -0.038499 0.000260 -0.004520 0.348458 0.005836 8 C -0.041119 -0.006591 -0.003851 0.003278 0.502433 0.483328 9 H 0.352685 -0.038770 -0.045086 -0.005634 0.004813 0.005889 10 N -0.070468 0.004497 0.311249 -0.000114 0.000944 -0.061585 11 H -0.008664 -0.000054 -0.022096 -0.000007 0.000007 0.005548 12 H 0.005324 -0.000140 -0.021169 0.000003 -0.000013 -0.007809 13 H 0.005064 -0.000127 -0.040181 0.000014 0.005957 0.336398 14 N 0.000462 0.003711 0.003010 -0.000087 -0.038989 -0.029970 15 O -0.000003 -0.000048 0.001368 0.000001 0.007478 0.000242 16 O -0.000012 0.001097 -0.000009 0.000002 0.000130 0.007814 7 8 9 10 11 12 1 C 0.004165 -0.041119 0.352685 -0.070468 -0.008664 0.005324 2 C -0.038499 -0.006591 -0.038770 0.004497 -0.000054 -0.000140 3 C 0.000260 -0.003851 -0.045086 0.311249 -0.022096 -0.021169 4 H -0.004520 0.003278 -0.005634 -0.000114 -0.000007 0.000003 5 C 0.348458 0.502433 0.004813 0.000944 0.000007 -0.000013 6 C 0.005836 0.483328 0.005889 -0.061585 0.005548 -0.007809 7 H 0.531551 -0.027696 -0.000132 0.000005 0.000000 0.000000 8 C -0.027696 4.866388 0.000297 0.003749 -0.000089 -0.000022 9 H -0.000132 0.000297 0.596006 -0.007304 0.005268 -0.000111 10 N 0.000005 0.003749 -0.007304 6.987435 0.315017 0.314573 11 H 0.000000 -0.000089 0.005268 0.315017 0.406812 -0.029610 12 H 0.000000 -0.000022 -0.000111 0.314573 -0.029610 0.403129 13 H -0.000138 -0.023271 -0.000134 -0.006428 -0.000079 0.004554 14 N -0.011696 0.165006 0.000004 -0.000064 0.000001 0.000001 15 O 0.000159 -0.096023 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016893 -0.097220 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005064 0.000462 -0.000003 -0.000012 2 C -0.000127 0.003711 -0.000048 0.001097 3 C -0.040181 0.003010 0.001368 -0.000009 4 H 0.000014 -0.000087 0.000001 0.000002 5 C 0.005957 -0.038989 0.007478 0.000130 6 C 0.336398 -0.029970 0.000242 0.007814 7 H -0.000138 -0.011696 0.000159 0.016893 8 C -0.023271 0.165006 -0.096023 -0.097220 9 H -0.000134 0.000004 0.000000 0.000000 10 N -0.006428 -0.000064 -0.000002 0.000000 11 H -0.000079 0.000001 0.000000 0.000000 12 H 0.004554 0.000001 -0.000005 0.000000 13 H 0.539975 -0.012776 0.019700 0.000204 14 N -0.012776 5.954735 0.290811 0.297533 15 O 0.019700 0.290811 8.279252 -0.104700 16 O 0.000204 0.297533 -0.104700 8.272042 Mulliken atomic charges: 1 1 C -0.153286 2 C -0.145142 3 C 0.320259 4 H 0.145327 5 C -0.162736 6 C -0.208695 7 H 0.175354 8 C 0.271403 9 H 0.132208 10 N -0.791505 11 H 0.327947 12 H 0.331297 13 H 0.171266 14 N 0.378308 15 O -0.398229 16 O -0.393775 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021078 2 C 0.000185 3 C 0.320259 4 H 0.000000 5 C 0.012617 6 C -0.037428 7 H 0.000000 8 C 0.271403 9 H 0.000000 10 N -0.132261 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.378308 15 O -0.398229 16 O -0.393775 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.094498 2 C 0.068140 3 C 0.499605 4 H 0.026087 5 C -0.161196 6 C -0.150598 7 H 0.093562 8 C -0.003880 9 H 0.022858 10 N -0.683484 11 H 0.198986 12 H 0.199157 13 H 0.086591 14 N 1.171011 15 O -0.636384 16 O -0.635957 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071640 2 C 0.094227 3 C 0.499605 4 H 0.000000 5 C -0.067633 6 C -0.064007 7 H 0.000000 8 C -0.003880 9 H 0.000000 10 N -0.285342 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.171011 15 O -0.636384 16 O -0.635957 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.4684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5511 Y= 0.3191 Z= 1.0490 Tot= 5.6584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5012 YY= -51.0494 ZZ= -58.4623 XY= -4.1079 XZ= 3.5627 YZ= -1.9027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8302 YY= 4.6215 ZZ= -2.7913 XY= -4.1079 XZ= 3.5627 YZ= -1.9027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.7351 YYY= -5.0886 ZZZ= 0.9141 XYY= 13.3289 XXY= -4.8000 XXZ= 11.7464 XZZ= -12.0201 YZZ= -4.0317 YYZ= 3.7856 XYZ= -6.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1186.6623 YYYY= -469.0511 ZZZZ= -55.2101 XXXY= -30.0391 XXXZ= 40.6604 YYYX= -33.6508 YYYZ= -8.0363 ZZZX= 2.9107 ZZZY= -1.7183 XXYY= -282.6634 XXZZ= -221.4806 YYZZ= -104.6723 XXYZ= -18.5318 YYXZ= 11.0695 ZZXY= 1.2515 N-N= 4.969219399682D+02 E-N=-2.141356274326D+03 KE= 4.876317832996D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17513 29.03027 2 (A)--O -19.17503 29.03029 3 (A)--O -14.56588 21.96517 4 (A)--O -14.36134 21.95700 5 (A)--O -10.25372 15.88312 6 (A)--O -10.24805 15.88060 7 (A)--O -10.21143 15.87856 8 (A)--O -10.20948 15.88167 9 (A)--O -10.20896 15.87936 10 (A)--O -10.20483 15.88013 11 (A)--O -1.21770 2.51087 12 (A)--O -1.04472 2.82079 13 (A)--O -0.94041 1.78719 14 (A)--O -0.87181 1.65166 15 (A)--O -0.79608 1.77657 16 (A)--O -0.75353 1.69914 17 (A)--O -0.69841 1.90477 18 (A)--O -0.62808 1.53362 19 (A)--O -0.59845 1.85231 20 (A)--O -0.55705 1.97199 21 (A)--O -0.53441 1.47615 22 (A)--O -0.52502 1.74311 23 (A)--O -0.50618 1.62160 24 (A)--O -0.49977 2.30134 25 (A)--O -0.48927 1.61041 26 (A)--O -0.45036 1.47513 27 (A)--O -0.44646 1.40413 28 (A)--O -0.40295 1.10989 29 (A)--O -0.39054 1.43060 30 (A)--O -0.37517 1.45804 31 (A)--O -0.33175 1.32139 32 (A)--O -0.30379 2.41969 33 (A)--O -0.30163 2.38984 34 (A)--O -0.28481 2.59903 35 (A)--O -0.27481 1.22388 36 (A)--O -0.22529 1.45658 37 (A)--V -0.08238 2.25068 38 (A)--V -0.01009 1.48160 39 (A)--V 0.01312 1.90826 40 (A)--V 0.06414 1.11649 41 (A)--V 0.08755 1.30370 42 (A)--V 0.10498 1.17691 43 (A)--V 0.15001 1.21398 44 (A)--V 0.15455 1.80895 45 (A)--V 0.15872 1.32580 46 (A)--V 0.18433 1.27968 47 (A)--V 0.19678 2.43164 48 (A)--V 0.24134 2.24450 49 (A)--V 0.27583 2.50771 50 (A)--V 0.28623 2.08171 51 (A)--V 0.29326 2.35271 52 (A)--V 0.32084 2.28092 53 (A)--V 0.35839 1.99252 54 (A)--V 0.39670 2.15426 55 (A)--V 0.45149 2.29751 56 (A)--V 0.48065 2.41623 57 (A)--V 0.50238 2.01544 58 (A)--V 0.51813 1.88293 59 (A)--V 0.55589 2.02486 60 (A)--V 0.56509 2.42212 61 (A)--V 0.57083 2.16080 62 (A)--V 0.57928 2.11455 63 (A)--V 0.58770 2.30102 64 (A)--V 0.59519 2.48886 65 (A)--V 0.60639 1.93863 66 (A)--V 0.62922 2.63800 67 (A)--V 0.64341 2.31160 68 (A)--V 0.65262 2.30981 69 (A)--V 0.68436 2.66437 70 (A)--V 0.71486 2.59679 71 (A)--V 0.73168 2.53822 72 (A)--V 0.75883 2.24047 73 (A)--V 0.77272 2.69623 74 (A)--V 0.79399 2.61167 75 (A)--V 0.81129 2.64395 76 (A)--V 0.81583 2.76550 77 (A)--V 0.83320 2.46816 78 (A)--V 0.84490 2.55980 79 (A)--V 0.86525 3.16646 80 (A)--V 0.87934 2.59264 81 (A)--V 0.88824 2.84655 82 (A)--V 0.92942 2.60165 83 (A)--V 0.94916 2.70130 84 (A)--V 0.95518 3.21756 85 (A)--V 0.96545 2.57581 86 (A)--V 0.98621 2.74672 87 (A)--V 1.00419 3.13040 88 (A)--V 1.01151 2.50863 89 (A)--V 1.04447 2.55800 90 (A)--V 1.07830 2.31470 91 (A)--V 1.09679 2.53728 92 (A)--V 1.13325 2.53732 93 (A)--V 1.16736 2.42151 94 (A)--V 1.19476 2.93112 95 (A)--V 1.23368 2.40176 96 (A)--V 1.28013 2.49241 97 (A)--V 1.28920 2.53779 98 (A)--V 1.30599 2.57345 99 (A)--V 1.35613 2.73372 100 (A)--V 1.36580 2.58361 101 (A)--V 1.39440 2.67260 102 (A)--V 1.43777 2.62260 103 (A)--V 1.45188 2.66446 104 (A)--V 1.46571 2.68613 105 (A)--V 1.46996 2.67601 106 (A)--V 1.49150 2.70587 107 (A)--V 1.56791 2.76926 108 (A)--V 1.69242 3.25101 109 (A)--V 1.71730 2.80192 110 (A)--V 1.73306 3.23522 111 (A)--V 1.75643 3.05753 112 (A)--V 1.76432 3.15061 113 (A)--V 1.80484 3.05611 114 (A)--V 1.81234 2.85045 115 (A)--V 1.86422 3.17620 116 (A)--V 1.87710 3.42103 117 (A)--V 1.88862 3.24057 118 (A)--V 1.92191 3.13242 119 (A)--V 1.92580 3.14469 120 (A)--V 1.94908 3.31236 121 (A)--V 1.95662 3.37280 122 (A)--V 2.01441 3.60321 123 (A)--V 2.05665 3.45662 124 (A)--V 2.07244 3.65705 125 (A)--V 2.09846 3.51767 126 (A)--V 2.13810 3.59996 127 (A)--V 2.13989 3.40123 128 (A)--V 2.17944 3.58418 129 (A)--V 2.18987 3.58785 130 (A)--V 2.22452 3.48425 131 (A)--V 2.25814 3.61061 132 (A)--V 2.28185 3.56361 133 (A)--V 2.39024 3.86089 134 (A)--V 2.41900 3.92772 135 (A)--V 2.43026 3.86338 136 (A)--V 2.44438 3.93385 137 (A)--V 2.52473 3.83210 138 (A)--V 2.55412 4.27035 139 (A)--V 2.60011 3.98094 140 (A)--V 2.61459 4.15778 141 (A)--V 2.63016 4.38330 142 (A)--V 2.71243 4.03400 143 (A)--V 2.71440 4.39812 144 (A)--V 2.76318 4.50586 145 (A)--V 2.78417 4.57278 146 (A)--V 2.85909 4.64906 147 (A)--V 2.89466 5.29718 148 (A)--V 2.92018 4.85152 149 (A)--V 2.98590 4.85435 150 (A)--V 3.06937 4.87156 151 (A)--V 3.18294 5.15107 152 (A)--V 3.41513 5.29066 153 (A)--V 3.72210 10.05610 154 (A)--V 3.81916 10.14132 155 (A)--V 3.91583 10.21985 156 (A)--V 3.97815 10.51595 157 (A)--V 4.07199 10.18539 158 (A)--V 4.10610 10.18427 159 (A)--V 4.12821 10.19897 160 (A)--V 4.32738 10.16429 161 (A)--V 4.37998 10.16353 162 (A)--V 4.70082 10.43195 Total kinetic energy from orbitals= 4.876317832996D+02 Exact polarizability: 115.230 -3.492 99.550 0.342 -0.074 29.626 Approx polarizability: 186.019 -13.034 192.809 -0.589 0.922 45.470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356035 0.000081880 -0.000015354 2 6 0.000173448 0.000203323 0.000013553 3 6 0.000543212 -0.000000830 0.000035531 4 1 -0.000015006 0.000005673 -0.000007663 5 6 -0.000239641 -0.000249368 -0.000024840 6 6 -0.000366923 -0.000276615 0.000003055 7 1 -0.000002169 0.000007154 0.000007900 8 6 0.000231934 0.000311875 -0.000049406 9 1 0.000017359 0.000027206 0.000018834 10 7 -0.000128088 0.000005411 -0.000156493 11 1 0.000037011 0.000007545 0.000052692 12 1 0.000046928 -0.000003104 0.000056262 13 1 0.000020071 -0.000048940 -0.000000028 14 7 -0.000081171 -0.000106779 0.000212224 15 8 0.000261728 -0.000129668 -0.000073874 16 8 -0.000142657 0.000165237 -0.000072392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543212 RMS 0.000161269 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000356( 1) 0.000082( 17) -0.000015( 33) 2 C 0.000173( 2) 0.000203( 18) 0.000014( 34) 3 C 0.000543( 3) -0.000001( 19) 0.000036( 35) 4 H -0.000015( 4) 0.000006( 20) -0.000008( 36) 5 C -0.000240( 5) -0.000249( 21) -0.000025( 37) 6 C -0.000367( 6) -0.000277( 22) 0.000003( 38) 7 H -0.000002( 7) 0.000007( 23) 0.000008( 39) 8 C 0.000232( 8) 0.000312( 24) -0.000049( 40) 9 H 0.000017( 9) 0.000027( 25) 0.000019( 41) 10 N -0.000128( 10) 0.000005( 26) -0.000156( 42) 11 H 0.000037( 11) 0.000008( 27) 0.000053( 43) 12 H 0.000047( 12) -0.000003( 28) 0.000056( 44) 13 H 0.000020( 13) -0.000049( 29) 0.000000( 45) 14 N -0.000081( 14) -0.000107( 30) 0.000212( 46) 15 O 0.000262( 15) -0.000130( 31) -0.000074( 47) 16 O -0.000143( 16) 0.000165( 32) -0.000072( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000543212 RMS 0.000161269 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.101059620 A.U. after 11 cycles Convg = 0.8945D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17152 -19.17144 -14.56251 -14.36713 -10.25684 Alpha occ. eigenvalues -- -10.24866 -10.21393 -10.21281 -10.21075 -10.20584 Alpha occ. eigenvalues -- -1.21404 -1.04100 -0.94540 -0.87341 -0.79723 Alpha occ. eigenvalues -- -0.75587 -0.69912 -0.63054 -0.60040 -0.55580 Alpha occ. eigenvalues -- -0.53833 -0.52159 -0.50723 -0.49728 -0.49199 Alpha occ. eigenvalues -- -0.45263 -0.44876 -0.40589 -0.39291 -0.37734 Alpha occ. eigenvalues -- -0.33480 -0.29950 -0.29792 -0.28084 -0.27666 Alpha occ. eigenvalues -- -0.22876 Alpha virt. eigenvalues -- -0.08045 -0.01224 0.01197 0.05662 0.08424 Alpha virt. eigenvalues -- 0.09919 0.14611 0.15247 0.15515 0.18290 Alpha virt. eigenvalues -- 0.19713 0.23905 0.27677 0.28558 0.29273 Alpha virt. eigenvalues -- 0.31859 0.35531 0.39576 0.45060 0.48038 Alpha virt. eigenvalues -- 0.50040 0.51657 0.55437 0.56217 0.56901 Alpha virt. eigenvalues -- 0.57708 0.58505 0.59273 0.60392 0.62861 Alpha virt. eigenvalues -- 0.64133 0.65058 0.67897 0.71822 0.73006 Alpha virt. eigenvalues -- 0.75662 0.77682 0.79310 0.80951 0.81557 Alpha virt. eigenvalues -- 0.83187 0.84532 0.85899 0.87584 0.88280 Alpha virt. eigenvalues -- 0.93002 0.94938 0.95908 0.96091 0.98770 Alpha virt. eigenvalues -- 1.00669 1.01087 1.04287 1.07776 1.09732 Alpha virt. eigenvalues -- 1.13155 1.16504 1.19583 1.23169 1.28037 Alpha virt. eigenvalues -- 1.28941 1.30486 1.35579 1.36362 1.39691 Alpha virt. eigenvalues -- 1.43668 1.45023 1.46430 1.46772 1.49281 Alpha virt. eigenvalues -- 1.56587 1.69472 1.71968 1.73273 1.75518 Alpha virt. eigenvalues -- 1.76436 1.80488 1.81680 1.86218 1.87418 Alpha virt. eigenvalues -- 1.88649 1.92026 1.92601 1.94995 1.95700 Alpha virt. eigenvalues -- 2.01287 2.05523 2.07047 2.09771 2.13874 Alpha virt. eigenvalues -- 2.14146 2.17666 2.18824 2.22401 2.25578 Alpha virt. eigenvalues -- 2.28002 2.38904 2.41644 2.42811 2.44193 Alpha virt. eigenvalues -- 2.52628 2.55251 2.59938 2.61255 2.62857 Alpha virt. eigenvalues -- 2.71395 2.71439 2.76118 2.78255 2.85806 Alpha virt. eigenvalues -- 2.89869 2.92202 2.98413 3.07213 3.18293 Alpha virt. eigenvalues -- 3.41345 3.72510 3.81518 3.91802 3.98263 Alpha virt. eigenvalues -- 4.06951 4.10406 4.12651 4.32526 4.37812 Alpha virt. eigenvalues -- 4.69892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979827 0.540769 0.533447 -0.039502 -0.046240 -0.058928 2 C 0.540769 4.881098 -0.003850 0.359120 0.487160 -0.043710 3 C 0.533447 -0.003850 4.540721 0.003613 -0.035830 0.465294 4 H -0.039502 0.359120 0.003613 0.577955 -0.037462 0.000972 5 C -0.046240 0.487160 -0.035830 -0.037462 5.076587 -0.115469 6 C -0.058928 -0.043710 0.465294 0.000972 -0.115469 5.213949 7 H 0.004099 -0.038081 0.000270 -0.004456 0.348426 0.005797 8 C -0.041014 -0.006871 -0.004585 0.003251 0.502824 0.483017 9 H 0.350994 -0.039726 -0.046611 -0.005792 0.004925 0.006013 10 N -0.070946 0.004533 0.307100 -0.000115 0.000941 -0.061298 11 H -0.008859 -0.000069 -0.022563 -0.000007 0.000008 0.005629 12 H 0.005330 -0.000136 -0.020892 0.000003 -0.000014 -0.007691 13 H 0.005015 -0.000123 -0.040642 0.000014 0.005986 0.335879 14 N 0.000477 0.003752 0.003042 -0.000087 -0.038632 -0.029566 15 O -0.000003 -0.000049 0.001407 0.000001 0.007488 0.000711 16 O -0.000013 0.001120 -0.000008 0.000003 0.000621 0.007827 7 8 9 10 11 12 1 C 0.004099 -0.041014 0.350994 -0.070946 -0.008859 0.005330 2 C -0.038081 -0.006871 -0.039726 0.004533 -0.000069 -0.000136 3 C 0.000270 -0.004585 -0.046611 0.307100 -0.022563 -0.020892 4 H -0.004456 0.003251 -0.005792 -0.000115 -0.000007 0.000003 5 C 0.348426 0.502824 0.004925 0.000941 0.000008 -0.000014 6 C 0.005797 0.483017 0.006013 -0.061298 0.005629 -0.007691 7 H 0.523124 -0.026594 -0.000132 0.000005 0.000000 0.000000 8 C -0.026594 4.868174 0.000272 0.003724 -0.000088 -0.000032 9 H -0.000132 0.000272 0.611173 -0.007577 0.005496 -0.000118 10 N 0.000005 0.003724 -0.007577 6.996163 0.313988 0.314371 11 H 0.000000 -0.000088 0.005496 0.313988 0.415502 -0.030176 12 H 0.000000 -0.000032 -0.000118 0.314371 -0.030176 0.404387 13 H -0.000135 -0.022261 -0.000135 -0.006439 -0.000081 0.004590 14 N -0.011541 0.161507 0.000004 -0.000064 0.000001 0.000001 15 O 0.000162 -0.096523 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016984 -0.097154 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005015 0.000477 -0.000003 -0.000013 2 C -0.000123 0.003752 -0.000049 0.001120 3 C -0.040642 0.003042 0.001407 -0.000008 4 H 0.000014 -0.000087 0.000001 0.000003 5 C 0.005986 -0.038632 0.007488 0.000621 6 C 0.335879 -0.029566 0.000711 0.007827 7 H -0.000135 -0.011541 0.000162 0.016984 8 C -0.022261 0.161507 -0.096523 -0.097154 9 H -0.000135 0.000004 0.000000 0.000000 10 N -0.006439 -0.000064 -0.000002 0.000000 11 H -0.000081 0.000001 0.000000 0.000000 12 H 0.004590 0.000001 -0.000005 0.000000 13 H 0.537607 -0.012728 0.020133 0.000210 14 N -0.012728 5.958658 0.289646 0.296525 15 O 0.020133 0.289646 8.275466 -0.104789 16 O 0.000210 0.296525 -0.104789 8.263446 Mulliken atomic charges: 1 1 C -0.154452 2 C -0.144937 3 C 0.320087 4 H 0.142488 5 C -0.161319 6 C -0.208427 7 H 0.182074 8 C 0.272355 9 H 0.121213 10 N -0.794384 11 H 0.321219 12 H 0.330382 13 H 0.173111 14 N 0.379006 15 O -0.393644 16 O -0.384772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033239 2 C -0.002449 3 C 0.320087 4 H 0.000000 5 C 0.020755 6 C -0.035317 7 H 0.000000 8 C 0.272355 9 H 0.000000 10 N -0.142783 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.379006 15 O -0.393644 16 O -0.384772 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.096909 2 C 0.069150 3 C 0.497196 4 H 0.023538 5 C -0.163612 6 C -0.153670 7 H 0.098829 8 C 0.013533 9 H 0.014134 10 N -0.681443 11 H 0.190220 12 H 0.197020 13 H 0.088495 14 N 1.149264 15 O -0.626355 16 O -0.619389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.082775 2 C 0.092688 3 C 0.497196 4 H 0.000000 5 C -0.064783 6 C -0.065175 7 H 0.000000 8 C 0.013533 9 H 0.000000 10 N -0.294203 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.149264 15 O -0.626355 16 O -0.619389 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.7997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9995 Y= 0.3361 Z= 1.0472 Tot= 5.1190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8974 YY= -51.0873 ZZ= -58.4738 XY= -4.1443 XZ= 3.5529 YZ= -1.9023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0779 YY= 4.7322 ZZ= -2.6543 XY= -4.1443 XZ= 3.5529 YZ= -1.9023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.1951 YYY= -5.0889 ZZZ= 0.9119 XYY= 12.1459 XXY= -4.5630 XXZ= 11.7009 XZZ= -12.3208 YZZ= -4.0167 YYZ= 3.7859 XYZ= -5.9986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1193.1624 YYYY= -469.5258 ZZZZ= -55.2363 XXXY= -29.3864 XXXZ= 40.4308 YYYX= -33.8549 YYYZ= -8.0329 ZZZX= 2.8993 ZZZY= -1.7180 XXYY= -284.0157 XXZZ= -221.8123 YYZZ= -104.7119 XXYZ= -18.5092 YYXZ= 11.0670 ZZXY= 1.2354 N-N= 4.969219399682D+02 E-N=-2.141299423862D+03 KE= 4.876305002467D+02 Exact polarizability: 114.490 -3.576 99.340 0.385 -0.097 29.633 Approx polarizability: 184.139 -13.509 192.394 -0.500 0.864 45.469 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141594 -0.001034475 0.000014365 2 6 -0.000441012 0.000028892 0.000009474 3 6 -0.001899843 0.002091581 0.000140774 4 1 -0.000085454 0.000066219 -0.000005308 5 6 0.000586572 -0.000212533 -0.000025590 6 6 0.000819872 0.000210957 0.000018025 7 1 -0.000141530 -0.000065988 0.000008562 8 6 0.000248547 0.000175913 -0.000047591 9 1 0.000191503 0.000034036 0.000026579 10 7 0.001679253 -0.001400939 -0.000891770 11 1 -0.000402796 0.000105411 0.000436142 12 1 -0.000272393 0.000139324 0.000252685 13 1 -0.000205244 0.000031702 -0.000000770 14 7 -0.003311152 -0.000297133 0.000220841 15 8 0.001216426 0.000621878 -0.000079206 16 8 0.001875657 -0.000494847 -0.000077211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311152 RMS 0.000834799 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.109314839 A.U. after 11 cycles Convg = 0.8436D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 81.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17870 -19.17855 -14.56919 -14.35562 -10.25063 Alpha occ. eigenvalues -- -10.24747 -10.20899 -10.20720 -10.20619 -10.20385 Alpha occ. eigenvalues -- -1.22130 -1.04838 -0.93553 -0.87028 -0.79497 Alpha occ. eigenvalues -- -0.75124 -0.69771 -0.62568 -0.59679 -0.55833 Alpha occ. eigenvalues -- -0.53085 -0.52842 -0.50620 -0.50095 -0.48641 Alpha occ. eigenvalues -- -0.44799 -0.44412 -0.40013 -0.38819 -0.37296 Alpha occ. eigenvalues -- -0.32875 -0.30803 -0.30529 -0.28874 -0.27297 Alpha occ. eigenvalues -- -0.22181 Alpha virt. eigenvalues -- -0.08442 -0.00797 0.01432 0.07128 0.09051 Alpha virt. eigenvalues -- 0.11086 0.15332 0.15662 0.16265 0.18609 Alpha virt. eigenvalues -- 0.19670 0.24335 0.27400 0.28735 0.29422 Alpha virt. eigenvalues -- 0.32319 0.36151 0.39765 0.45242 0.48072 Alpha virt. eigenvalues -- 0.50424 0.51966 0.55730 0.56795 0.57265 Alpha virt. eigenvalues -- 0.58137 0.59033 0.59769 0.60888 0.62995 Alpha virt. eigenvalues -- 0.64554 0.65458 0.68972 0.71160 0.73305 Alpha virt. eigenvalues -- 0.76075 0.76859 0.79506 0.81119 0.81710 Alpha virt. eigenvalues -- 0.83529 0.84451 0.87143 0.88295 0.89383 Alpha virt. eigenvalues -- 0.92869 0.94762 0.95273 0.97005 0.98450 Alpha virt. eigenvalues -- 1.00015 1.01373 1.04593 1.07895 1.09649 Alpha virt. eigenvalues -- 1.13504 1.16959 1.19387 1.23564 1.27924 Alpha virt. eigenvalues -- 1.28946 1.30730 1.35581 1.36864 1.39178 Alpha virt. eigenvalues -- 1.43883 1.45355 1.46691 1.47245 1.49023 Alpha virt. eigenvalues -- 1.56993 1.68997 1.71492 1.73342 1.75757 Alpha virt. eigenvalues -- 1.76430 1.80484 1.80793 1.86625 1.87991 Alpha virt. eigenvalues -- 1.89093 1.92102 1.92813 1.94701 1.95751 Alpha virt. eigenvalues -- 2.01595 2.05773 2.07432 2.09942 2.13481 Alpha virt. eigenvalues -- 2.14097 2.18211 2.19168 2.22511 2.26047 Alpha virt. eigenvalues -- 2.28364 2.39115 2.42148 2.43248 2.44683 Alpha virt. eigenvalues -- 2.52336 2.55579 2.60068 2.61663 2.63172 Alpha virt. eigenvalues -- 2.71092 2.71451 2.76514 2.78577 2.85996 Alpha virt. eigenvalues -- 2.89058 2.91863 2.98767 3.06668 3.18299 Alpha virt. eigenvalues -- 3.41679 3.71895 3.82310 3.91383 3.97372 Alpha virt. eigenvalues -- 4.07440 4.10810 4.12990 4.32948 4.38182 Alpha virt. eigenvalues -- 4.70270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973519 0.541335 0.529895 -0.037002 -0.046238 -0.059116 2 C 0.541335 4.876853 -0.004286 0.359928 0.489136 -0.043411 3 C 0.529895 -0.004286 4.527677 0.003493 -0.035506 0.468049 4 H -0.037002 0.359928 0.003493 0.570107 -0.038730 0.000972 5 C -0.046238 0.489136 -0.035506 -0.038730 5.081076 -0.115333 6 C -0.059116 -0.043411 0.468049 0.000972 -0.115333 5.212880 7 H 0.004231 -0.038912 0.000249 -0.004585 0.348418 0.005876 8 C -0.041226 -0.006305 -0.003138 0.003306 0.501896 0.483468 9 H 0.354151 -0.037837 -0.043608 -0.005482 0.004704 0.005769 10 N -0.069992 0.004462 0.315286 -0.000113 0.000948 -0.061863 11 H -0.008476 -0.000040 -0.021637 -0.000007 0.000005 0.005468 12 H 0.005318 -0.000144 -0.021450 0.000003 -0.000013 -0.007920 13 H 0.005113 -0.000131 -0.039698 0.000014 0.005928 0.336890 14 N 0.000446 0.003670 0.002978 -0.000087 -0.039323 -0.030361 15 O -0.000003 -0.000047 0.001330 0.000001 0.007468 -0.000224 16 O -0.000012 0.001074 -0.000009 0.000002 -0.000363 0.007804 7 8 9 10 11 12 1 C 0.004231 -0.041226 0.354151 -0.069992 -0.008476 0.005318 2 C -0.038912 -0.006305 -0.037837 0.004462 -0.000040 -0.000144 3 C 0.000249 -0.003138 -0.043608 0.315286 -0.021637 -0.021450 4 H -0.004585 0.003306 -0.005482 -0.000113 -0.000007 0.000003 5 C 0.348418 0.501896 0.004704 0.000948 0.000005 -0.000013 6 C 0.005876 0.483468 0.005769 -0.061863 0.005468 -0.007920 7 H 0.540115 -0.028835 -0.000131 0.000005 0.000000 0.000000 8 C -0.028835 4.865026 0.000319 0.003775 -0.000091 -0.000011 9 H -0.000131 0.000319 0.581260 -0.007043 0.005049 -0.000104 10 N 0.000005 0.003775 -0.007043 6.978862 0.315888 0.314760 11 H 0.000000 -0.000091 0.005049 0.315888 0.398352 -0.029047 12 H 0.000000 -0.000011 -0.000104 0.314760 -0.029047 0.401850 13 H -0.000140 -0.024304 -0.000132 -0.006416 -0.000077 0.004518 14 N -0.011849 0.168454 0.000004 -0.000064 0.000001 0.000001 15 O 0.000155 -0.095548 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016803 -0.097291 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005113 0.000446 -0.000003 -0.000012 2 C -0.000131 0.003670 -0.000047 0.001074 3 C -0.039698 0.002978 0.001330 -0.000009 4 H 0.000014 -0.000087 0.000001 0.000002 5 C 0.005928 -0.039323 0.007468 -0.000363 6 C 0.336890 -0.030361 -0.000224 0.007804 7 H -0.000140 -0.011849 0.000155 0.016803 8 C -0.024304 0.168454 -0.095548 -0.097291 9 H -0.000132 0.000004 0.000000 0.000000 10 N -0.006416 -0.000064 -0.000002 0.000000 11 H -0.000077 0.000001 0.000000 0.000000 12 H 0.004518 0.000001 -0.000005 0.000000 13 H 0.542340 -0.012820 0.019280 0.000199 14 N -0.012820 5.951056 0.291927 0.298424 15 O 0.019280 0.291927 8.283187 -0.104613 16 O 0.000199 0.298424 -0.104613 8.280834 Mulliken atomic charges: 1 1 C -0.151943 2 C -0.145346 3 C 0.320375 4 H 0.148179 5 C -0.164072 6 C -0.208950 7 H 0.168598 8 C 0.270501 9 H 0.143080 10 N -0.788494 11 H 0.334611 12 H 0.332245 13 H 0.169433 14 N 0.377543 15 O -0.402906 16 O -0.402853 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008864 2 C 0.002833 3 C 0.320375 4 H 0.000000 5 C 0.004526 6 C -0.039516 7 H 0.000000 8 C 0.270501 9 H 0.000000 10 N -0.121638 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.377543 15 O -0.402906 16 O -0.402853 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.091660 2 C 0.066684 3 C 0.501451 4 H 0.028669 5 C -0.158290 6 C -0.147198 7 H 0.088365 8 C -0.022180 9 H 0.031554 10 N -0.685116 11 H 0.207654 12 H 0.201320 13 H 0.084728 14 N 1.193736 15 O -0.646776 16 O -0.652940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060106 2 C 0.095353 3 C 0.501451 4 H 0.000000 5 C -0.069925 6 C -0.062470 7 H 0.000000 8 C -0.022180 9 H 0.000000 10 N -0.276143 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.193736 15 O -0.646776 16 O -0.652940 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.1425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1066 Y= 0.3026 Z= 1.0505 Tot= 6.2037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1122 YY= -51.0114 ZZ= -58.4509 XY= -4.0743 XZ= 3.5719 YZ= -1.9028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5874 YY= 4.5134 ZZ= -2.9261 XY= -4.0743 XZ= 3.5719 YZ= -1.9028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.2872 YYY= -5.0888 ZZZ= 0.9159 XYY= 14.5200 XXY= -5.0418 XXZ= 11.7892 XZZ= -11.7173 YZZ= -4.0463 YYZ= 3.7849 XYZ= -6.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1180.2938 YYYY= -468.5770 ZZZZ= -55.1841 XXXY= -30.7105 XXXZ= 40.8796 YYYX= -33.4611 YYYZ= -8.0391 ZZZX= 2.9211 ZZZY= -1.7183 XXYY= -281.3202 XXZZ= -221.1544 YYZZ= -104.6333 XXYZ= -18.5511 YYXZ= 11.0709 ZZXY= 1.2660 N-N= 4.969219399682D+02 E-N=-2.141413299660D+03 KE= 4.876332191959D+02 Exact polarizability: 116.073 -3.372 99.777 0.299 -0.051 29.619 Approx polarizability: 188.188 -12.450 193.296 -0.678 0.981 45.471 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282435 0.000441176 -0.000042303 2 6 -0.000107863 -0.000079773 0.000010830 3 6 0.001109230 -0.001400820 -0.000076151 4 1 0.000104615 -0.000091991 -0.000009334 5 6 0.000122954 0.000289777 -0.000016138 6 6 0.000116455 -0.000312619 -0.000001210 7 1 0.000119813 0.000059369 0.000007445 8 6 -0.001094187 -0.000360461 -0.000061527 9 1 -0.000218635 -0.000041920 0.000010781 10 7 -0.001508850 0.001229369 0.000569321 11 1 0.000374932 -0.000060825 -0.000321092 12 1 0.000206706 -0.000077863 -0.000140404 13 1 0.000235055 0.000065183 0.000001856 14 7 0.003670533 0.000369762 0.000206297 15 8 -0.001447081 -0.000132194 -0.000071048 16 8 -0.001966112 0.000103830 -0.000067322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670533 RMS 0.000780739 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.104922075 A.U. after 11 cycles Convg = 0.5402D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 81.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17485 -19.17452 -14.56555 -14.35943 -10.25398 Alpha occ. eigenvalues -- -10.24879 -10.21407 -10.21088 -10.20882 -10.20664 Alpha occ. eigenvalues -- -1.21728 -1.04428 -0.93915 -0.87241 -0.79706 Alpha occ. eigenvalues -- -0.75412 -0.69910 -0.62900 -0.59859 -0.55703 Alpha occ. eigenvalues -- -0.53342 -0.52466 -0.50715 -0.49921 -0.48950 Alpha occ. eigenvalues -- -0.45140 -0.44713 -0.40336 -0.39222 -0.37656 Alpha occ. eigenvalues -- -0.33184 -0.30321 -0.30121 -0.28430 -0.27603 Alpha occ. eigenvalues -- -0.22514 Alpha virt. eigenvalues -- -0.08238 -0.01135 0.01261 0.06690 0.08463 Alpha virt. eigenvalues -- 0.10719 0.14730 0.15347 0.15844 0.18069 Alpha virt. eigenvalues -- 0.19669 0.24090 0.27483 0.28500 0.29329 Alpha virt. eigenvalues -- 0.32109 0.35750 0.39618 0.45072 0.48014 Alpha virt. eigenvalues -- 0.50125 0.51726 0.55572 0.56401 0.56966 Alpha virt. eigenvalues -- 0.57829 0.58522 0.59442 0.60562 0.62836 Alpha virt. eigenvalues -- 0.64204 0.65164 0.68622 0.71516 0.73216 Alpha virt. eigenvalues -- 0.75831 0.77357 0.79435 0.80926 0.81439 Alpha virt. eigenvalues -- 0.83144 0.84629 0.86727 0.87639 0.89022 Alpha virt. eigenvalues -- 0.92792 0.94959 0.95581 0.96527 0.98632 Alpha virt. eigenvalues -- 1.00474 1.01183 1.04470 1.07706 1.09722 Alpha virt. eigenvalues -- 1.13197 1.16739 1.19413 1.23280 1.28013 Alpha virt. eigenvalues -- 1.28911 1.30546 1.35609 1.36608 1.39456 Alpha virt. eigenvalues -- 1.43677 1.45037 1.46436 1.46884 1.49125 Alpha virt. eigenvalues -- 1.56827 1.69270 1.71743 1.73297 1.75588 Alpha virt. eigenvalues -- 1.76376 1.80557 1.81298 1.86340 1.87624 Alpha virt. eigenvalues -- 1.88860 1.92159 1.92611 1.94916 1.95558 Alpha virt. eigenvalues -- 2.01337 2.05672 2.07198 2.09842 2.13834 Alpha virt. eigenvalues -- 2.13894 2.17935 2.18938 2.22383 2.25735 Alpha virt. eigenvalues -- 2.28075 2.39005 2.41926 2.43070 2.44492 Alpha virt. eigenvalues -- 2.52484 2.55421 2.59948 2.61332 2.62917 Alpha virt. eigenvalues -- 2.71234 2.71426 2.76229 2.78296 2.85914 Alpha virt. eigenvalues -- 2.89545 2.91987 2.98571 3.06960 3.18253 Alpha virt. eigenvalues -- 3.41413 3.72278 3.82093 3.91635 3.97888 Alpha virt. eigenvalues -- 4.07054 4.10530 4.12695 4.32592 4.37917 Alpha virt. eigenvalues -- 4.69987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978952 0.541071 0.531787 -0.039261 -0.046283 -0.059495 2 C 0.541071 4.883033 -0.003802 0.358095 0.487850 -0.043639 3 C 0.531787 -0.003802 4.529721 0.003630 -0.035441 0.464617 4 H -0.039261 0.358095 0.003630 0.589499 -0.039527 0.000966 5 C -0.046283 0.487850 -0.035441 -0.039527 5.083936 -0.115782 6 C -0.059495 -0.043639 0.464617 0.000966 -0.115782 5.211580 7 H 0.004239 -0.039925 0.000239 -0.004698 0.347187 0.005984 8 C -0.040830 -0.006828 -0.003574 0.003377 0.501631 0.484155 9 H 0.351780 -0.040213 -0.044250 -0.005804 0.004864 0.005989 10 N -0.070641 0.004504 0.314427 -0.000116 0.000959 -0.061161 11 H -0.008794 -0.000050 -0.022352 -0.000007 0.000007 0.005563 12 H 0.005260 -0.000137 -0.020736 0.000003 -0.000015 -0.007704 13 H 0.004964 -0.000086 -0.038892 0.000014 0.005826 0.337455 14 N 0.000471 0.003681 0.003037 -0.000089 -0.039112 -0.029567 15 O -0.000004 -0.000046 0.001371 0.000001 0.007484 0.000424 16 O -0.000012 0.001112 -0.000009 0.000002 0.000179 0.007828 7 8 9 10 11 12 1 C 0.004239 -0.040830 0.351780 -0.070641 -0.008794 0.005260 2 C -0.039925 -0.006828 -0.040213 0.004504 -0.000050 -0.000137 3 C 0.000239 -0.003574 -0.044250 0.314427 -0.022352 -0.020736 4 H -0.004698 0.003377 -0.005804 -0.000116 -0.000007 0.000003 5 C 0.347187 0.501631 0.004864 0.000959 0.000007 -0.000015 6 C 0.005984 0.484155 0.005989 -0.061161 0.005563 -0.007704 7 H 0.541314 -0.027356 -0.000134 0.000005 0.000000 0.000000 8 C -0.027356 4.866174 0.000284 0.003684 -0.000094 -0.000007 9 H -0.000134 0.000284 0.601839 -0.007321 0.005261 -0.000112 10 N 0.000005 0.003684 -0.007321 6.980491 0.315059 0.315395 11 H 0.000000 -0.000094 0.005261 0.315059 0.406448 -0.029129 12 H 0.000000 -0.000007 -0.000112 0.315395 -0.029129 0.395224 13 H -0.000137 -0.022861 -0.000133 -0.006222 -0.000074 0.004373 14 N -0.011898 0.163954 0.000004 -0.000064 0.000001 0.000001 15 O 0.000161 -0.095282 0.000000 -0.000002 0.000000 -0.000005 16 O 0.017426 -0.097994 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004964 0.000471 -0.000004 -0.000012 2 C -0.000086 0.003681 -0.000046 0.001112 3 C -0.038892 0.003037 0.001371 -0.000009 4 H 0.000014 -0.000089 0.000001 0.000002 5 C 0.005826 -0.039112 0.007484 0.000179 6 C 0.337455 -0.029567 0.000424 0.007828 7 H -0.000137 -0.011898 0.000161 0.017426 8 C -0.022861 0.163954 -0.095282 -0.097994 9 H -0.000133 0.000004 0.000000 0.000000 10 N -0.006222 -0.000064 -0.000002 0.000000 11 H -0.000074 0.000001 0.000000 0.000000 12 H 0.004373 0.000001 -0.000005 0.000000 13 H 0.528434 -0.012532 0.019272 0.000203 14 N -0.012532 5.955895 0.290849 0.296843 15 O 0.019272 0.290849 8.269895 -0.104740 16 O 0.000203 0.296843 -0.104740 8.277908 Mulliken atomic charges: 1 1 C -0.153205 2 C -0.144617 3 C 0.320228 4 H 0.133914 5 C -0.163764 6 C -0.207213 7 H 0.167592 8 C 0.271568 9 H 0.127945 10 N -0.788997 11 H 0.328162 12 H 0.337588 13 H 0.180396 14 N 0.378525 15 O -0.389377 16 O -0.398745 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025259 2 C -0.010704 3 C 0.320228 4 H 0.000000 5 C 0.003828 6 C -0.026818 7 H 0.000000 8 C 0.271568 9 H 0.000000 10 N -0.123247 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.378525 15 O -0.389377 16 O -0.398745 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099487 2 C 0.070273 3 C 0.508250 4 H 0.016602 5 C -0.169399 6 C -0.153519 7 H 0.088711 8 C 0.005666 9 H 0.019675 10 N -0.686258 11 H 0.200319 12 H 0.206772 13 H 0.092534 14 N 1.164214 15 O -0.623641 16 O -0.640713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079811 2 C 0.086875 3 C 0.508250 4 H 0.000000 5 C -0.080688 6 C -0.060985 7 H 0.000000 8 C 0.005666 9 H 0.000000 10 N -0.279167 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.164214 15 O -0.623641 16 O -0.640713 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.5367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5684 Y= -0.1595 Z= 1.0493 Tot= 5.6687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4236 YY= -51.2123 ZZ= -58.4689 XY= -4.2921 XZ= 3.5623 YZ= -1.9090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7220 YY= 4.4893 ZZ= -2.7673 XY= -4.2921 XZ= 3.5623 YZ= -1.9090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.2216 YYY= -7.9734 ZZZ= 0.9136 XYY= 13.1954 XXY= -6.6523 XXZ= 11.7428 XZZ= -12.0047 YZZ= -4.2969 YYZ= 3.8003 XYZ= -6.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1186.0285 YYYY= -471.7902 ZZZZ= -55.2286 XXXY= -31.4868 XXXZ= 40.6357 YYYX= -35.5572 YYYZ= -8.1179 ZZZX= 2.9091 ZZZY= -1.7255 XXYY= -281.9260 XXZZ= -221.4235 YYZZ= -104.7948 XXYZ= -18.5463 YYXZ= 11.1058 ZZXY= 1.1058 N-N= 4.969219399682D+02 E-N=-2.141335417121D+03 KE= 4.876295477988D+02 Exact polarizability: 115.138 -3.713 99.741 0.319 -0.040 29.623 Approx polarizability: 185.664 -13.676 193.381 -0.643 1.001 45.472 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201657 0.000032485 -0.000011063 2 6 -0.000528525 -0.000430479 0.000003425 3 6 0.001292481 -0.000677982 -0.000050649 4 1 0.000084920 0.000167999 -0.000003729 5 6 0.000535486 0.000481215 -0.000014523 6 6 -0.000487747 0.000173707 -0.000026853 7 1 -0.000089833 -0.000144377 0.000007685 8 6 0.000140513 -0.000562209 -0.000057952 9 1 0.000043570 -0.000118402 0.000022307 10 7 -0.001128344 0.001167244 0.000435604 11 1 0.000056767 -0.000197947 -0.000097607 12 1 0.000070985 -0.000342413 -0.000265900 13 1 0.000021125 0.000017091 -0.000007047 14 7 -0.000095120 -0.002584483 0.000224558 15 8 0.000352926 0.002031943 -0.000084080 16 8 -0.000470861 0.000986607 -0.000074176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584483 RMS 0.000631099 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.105396358 A.U. after 11 cycles Convg = 0.6145D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17555 -19.17541 -14.56621 -14.36330 -10.25348 Alpha occ. eigenvalues -- -10.24732 -10.20913 -10.20887 -10.20804 -10.20304 Alpha occ. eigenvalues -- -1.21811 -1.04515 -0.94174 -0.87123 -0.79513 Alpha occ. eigenvalues -- -0.75296 -0.69774 -0.62722 -0.59835 -0.55714 Alpha occ. eigenvalues -- -0.53546 -0.52539 -0.50534 -0.50023 -0.48906 Alpha occ. eigenvalues -- -0.44958 -0.44551 -0.40264 -0.38884 -0.37371 Alpha occ. eigenvalues -- -0.33168 -0.30438 -0.30209 -0.28529 -0.27359 Alpha occ. eigenvalues -- -0.22544 Alpha virt. eigenvalues -- -0.08238 -0.00886 0.01363 0.06087 0.09027 Alpha virt. eigenvalues -- 0.10276 0.15265 0.15566 0.15849 0.18856 Alpha virt. eigenvalues -- 0.19729 0.24171 0.27660 0.28762 0.29332 Alpha virt. eigenvalues -- 0.32060 0.35931 0.39722 0.45225 0.48112 Alpha virt. eigenvalues -- 0.50342 0.51899 0.55600 0.56609 0.57196 Alpha virt. eigenvalues -- 0.58024 0.58991 0.59610 0.60739 0.63010 Alpha virt. eigenvalues -- 0.64477 0.65362 0.68254 0.71453 0.73118 Alpha virt. eigenvalues -- 0.75938 0.77175 0.79355 0.81229 0.81811 Alpha virt. eigenvalues -- 0.83477 0.84394 0.86288 0.88163 0.88730 Alpha virt. eigenvalues -- 0.93088 0.94865 0.95445 0.96584 0.98607 Alpha virt. eigenvalues -- 1.00370 1.01118 1.04417 1.07959 1.09635 Alpha virt. eigenvalues -- 1.13452 1.16732 1.19548 1.23455 1.28012 Alpha virt. eigenvalues -- 1.28927 1.30651 1.35617 1.36550 1.39422 Alpha virt. eigenvalues -- 1.43875 1.45333 1.46707 1.47112 1.49176 Alpha virt. eigenvalues -- 1.56754 1.69213 1.71716 1.73314 1.75696 Alpha virt. eigenvalues -- 1.76487 1.80410 1.81171 1.86501 1.87794 Alpha virt. eigenvalues -- 1.88862 1.92222 1.92548 1.94894 1.95775 Alpha virt. eigenvalues -- 2.01544 2.05655 2.07288 2.09849 2.13784 Alpha virt. eigenvalues -- 2.14083 2.17953 2.19036 2.22522 2.25892 Alpha virt. eigenvalues -- 2.28294 2.39039 2.41873 2.42982 2.44383 Alpha virt. eigenvalues -- 2.52462 2.55402 2.60069 2.61588 2.63115 Alpha virt. eigenvalues -- 2.71252 2.71454 2.76404 2.78537 2.85899 Alpha virt. eigenvalues -- 2.89387 2.92051 2.98610 3.06913 3.18335 Alpha virt. eigenvalues -- 3.41611 3.72140 3.81735 3.91531 3.97742 Alpha virt. eigenvalues -- 4.07336 4.10693 4.12947 4.32883 4.38079 Alpha virt. eigenvalues -- 4.70176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974374 0.541070 0.531470 -0.037246 -0.046193 -0.058539 2 C 0.541070 4.874942 -0.004322 0.360723 0.488556 -0.043520 3 C 0.531470 -0.004322 4.538519 0.003476 -0.035912 0.468889 4 H -0.037246 0.360723 0.003476 0.559035 -0.036723 0.000977 5 C -0.046193 0.488556 -0.035912 -0.036723 5.073795 -0.114993 6 C -0.058539 -0.043520 0.468889 0.000977 -0.114993 5.215079 7 H 0.004093 -0.037112 0.000280 -0.004350 0.349601 0.005693 8 C -0.041407 -0.006356 -0.004114 0.003184 0.503047 0.482414 9 H 0.353550 -0.037346 -0.045905 -0.005472 0.004762 0.005791 10 N -0.070286 0.004491 0.307987 -0.000112 0.000930 -0.062011 11 H -0.008529 -0.000058 -0.021843 -0.000007 0.000006 0.005534 12 H 0.005387 -0.000143 -0.021607 0.000003 -0.000012 -0.007919 13 H 0.005166 -0.000169 -0.041515 0.000014 0.006093 0.335185 14 N 0.000452 0.003741 0.002984 -0.000085 -0.038866 -0.030371 15 O -0.000002 -0.000050 0.001365 0.000001 0.007472 0.000050 16 O -0.000013 0.001082 -0.000008 0.000002 0.000074 0.007802 7 8 9 10 11 12 1 C 0.004093 -0.041407 0.353550 -0.070286 -0.008529 0.005387 2 C -0.037112 -0.006356 -0.037346 0.004491 -0.000058 -0.000143 3 C 0.000280 -0.004114 -0.045905 0.307987 -0.021843 -0.021607 4 H -0.004350 0.003184 -0.005472 -0.000112 -0.000007 0.000003 5 C 0.349601 0.503047 0.004762 0.000930 0.000006 -0.000012 6 C 0.005693 0.482414 0.005791 -0.062011 0.005534 -0.007919 7 H 0.522010 -0.028014 -0.000129 0.000005 0.000000 0.000000 8 C -0.028014 4.866869 0.000310 0.003816 -0.000084 -0.000038 9 H -0.000129 0.000310 0.590236 -0.007286 0.005276 -0.000110 10 N 0.000005 0.003816 -0.007286 6.994497 0.314965 0.313616 11 H 0.000000 -0.000084 0.005276 0.314965 0.407159 -0.030093 12 H 0.000000 -0.000038 -0.000110 0.313616 -0.030093 0.411228 13 H -0.000138 -0.023683 -0.000134 -0.006643 -0.000084 0.004742 14 N -0.011500 0.166042 0.000004 -0.000064 0.000001 0.000001 15 O 0.000156 -0.096758 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016372 -0.096458 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005166 0.000452 -0.000002 -0.000013 2 C -0.000169 0.003741 -0.000050 0.001082 3 C -0.041515 0.002984 0.001365 -0.000008 4 H 0.000014 -0.000085 0.000001 0.000002 5 C 0.006093 -0.038866 0.007472 0.000074 6 C 0.335185 -0.030371 0.000050 0.007802 7 H -0.000138 -0.011500 0.000156 0.016372 8 C -0.023683 0.166042 -0.096758 -0.096458 9 H -0.000134 0.000004 0.000000 0.000000 10 N -0.006643 -0.000064 -0.000002 0.000000 11 H -0.000084 0.000001 0.000000 0.000000 12 H 0.004742 0.000001 -0.000005 0.000000 13 H 0.551833 -0.013027 0.020133 0.000205 14 N -0.013027 5.953751 0.290680 0.298188 15 O 0.020133 0.290680 8.288686 -0.104657 16 O 0.000205 0.298188 -0.104657 8.266215 Mulliken atomic charges: 1 1 C -0.153349 2 C -0.145530 3 C 0.320256 4 H 0.156579 5 C -0.161636 6 C -0.210062 7 H 0.183034 8 C 0.271230 9 H 0.136454 10 N -0.793903 11 H 0.327758 12 H 0.324951 13 H 0.162022 14 N 0.378070 15 O -0.407069 16 O -0.388805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016896 2 C 0.011049 3 C 0.320256 4 H 0.000000 5 C 0.021398 6 C -0.048040 7 H 0.000000 8 C 0.271230 9 H 0.000000 10 N -0.141193 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.378070 15 O -0.407069 16 O -0.388805 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089626 2 C 0.066222 3 C 0.490890 4 H 0.035473 5 C -0.153098 6 C -0.147532 7 H 0.098465 8 C -0.013589 9 H 0.026068 10 N -0.680546 11 H 0.197699 12 H 0.191462 13 H 0.080597 14 N 1.177881 15 O -0.649078 16 O -0.631290 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063558 2 C 0.101695 3 C 0.490890 4 H 0.000000 5 C -0.054633 6 C -0.066934 7 H 0.000000 8 C -0.013589 9 H 0.000000 10 N -0.291384 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.177881 15 O -0.649078 16 O -0.631290 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.4034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5349 Y= 0.7968 Z= 1.0486 Tot= 5.6894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5771 YY= -50.8922 ZZ= -58.4561 XY= -3.9255 XZ= 3.5627 YZ= -1.8961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9353 YY= 4.7496 ZZ= -2.8143 XY= -3.9255 XZ= 3.5627 YZ= -1.8961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.2592 YYY= -2.2134 ZZZ= 0.9144 XYY= 13.4591 XXY= -2.9556 XXZ= 11.7488 XZZ= -12.0350 YZZ= -3.7673 YYZ= 3.7700 XYZ= -5.9927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1187.2700 YYYY= -466.3997 ZZZZ= -55.1927 XXXY= -28.6088 XXXZ= 40.6815 YYYX= -31.7539 YYYZ= -7.9526 ZZZX= 2.9116 ZZZY= -1.7107 XXYY= -283.4153 XXZZ= -221.5381 YYZZ= -104.5539 XXYZ= -18.5148 YYXZ= 11.0310 ZZXY= 1.3959 N-N= 4.969219399682D+02 E-N=-2.141376708260D+03 KE= 4.876339975751D+02 Exact polarizability: 115.340 -3.276 99.365 0.365 -0.108 29.630 Approx polarizability: 186.433 -12.417 192.248 -0.537 0.843 45.468 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222017 -0.000617075 -0.000014905 2 6 0.000002579 0.000360944 0.000016502 3 6 -0.002078109 0.001394343 0.000113785 4 1 -0.000062951 -0.000156905 -0.000011097 5 6 0.000152021 -0.000420000 -0.000027096 6 6 0.001394194 -0.000263155 0.000042275 7 1 0.000073094 0.000146760 0.000008302 8 6 -0.000912582 0.000396333 -0.000050558 9 1 -0.000101567 0.000107857 0.000015020 10 7 0.001307098 -0.001332073 -0.000753872 11 1 -0.000117842 0.000236873 0.000202309 12 1 -0.000141447 0.000377595 0.000385177 13 1 0.000012108 0.000056602 0.000007739 14 7 0.000372063 0.002645328 0.000203534 15 8 -0.000570972 -0.001529082 -0.000066391 16 8 0.000450297 -0.001404345 -0.000070725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645328 RMS 0.000744766 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.104254472 A.U. after 10 cycles Convg = 0.4938D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17515 -19.17505 -14.56590 -14.36155 -10.25377 Alpha occ. eigenvalues -- -10.24807 -10.21146 -10.20950 -10.20898 -10.20484 Alpha occ. eigenvalues -- -1.21771 -1.04473 -0.94063 -0.87187 -0.79611 Alpha occ. eigenvalues -- -0.75360 -0.69843 -0.62814 -0.59854 -0.55709 Alpha occ. eigenvalues -- -0.53459 -0.52504 -0.50620 -0.49983 -0.48938 Alpha occ. eigenvalues -- -0.45043 -0.44652 -0.40295 -0.39057 -0.37520 Alpha occ. eigenvalues -- -0.33166 -0.30380 -0.30165 -0.28483 -0.27483 Alpha occ. eigenvalues -- -0.22521 Alpha virt. eigenvalues -- -0.08240 -0.01012 0.01307 0.06327 0.08744 Alpha virt. eigenvalues -- 0.10435 0.14995 0.15450 0.15837 0.18428 Alpha virt. eigenvalues -- 0.19677 0.24134 0.27581 0.28619 0.29318 Alpha virt. eigenvalues -- 0.32077 0.35838 0.39664 0.45147 0.48068 Alpha virt. eigenvalues -- 0.50206 0.51837 0.55582 0.56529 0.57061 Alpha virt. eigenvalues -- 0.57909 0.58770 0.59534 0.60641 0.62923 Alpha virt. eigenvalues -- 0.64323 0.65269 0.68459 0.71484 0.73135 Alpha virt. eigenvalues -- 0.75895 0.77268 0.79399 0.81127 0.81590 Alpha virt. eigenvalues -- 0.83309 0.84489 0.86463 0.87925 0.88762 Alpha virt. eigenvalues -- 0.92941 0.94905 0.95527 0.96539 0.98627 Alpha virt. eigenvalues -- 1.00413 1.01168 1.04483 1.07835 1.09682 Alpha virt. eigenvalues -- 1.13327 1.16720 1.19471 1.23379 1.28010 Alpha virt. eigenvalues -- 1.28920 1.30595 1.35606 1.36565 1.39440 Alpha virt. eigenvalues -- 1.43782 1.45180 1.46570 1.46999 1.49147 Alpha virt. eigenvalues -- 1.56780 1.69241 1.71729 1.73303 1.75643 Alpha virt. eigenvalues -- 1.76429 1.80479 1.81232 1.86413 1.87706 Alpha virt. eigenvalues -- 1.88856 1.92190 1.92583 1.94908 1.95661 Alpha virt. eigenvalues -- 2.01438 2.05661 2.07242 2.09842 2.13809 Alpha virt. eigenvalues -- 2.13986 2.17936 2.18990 2.22451 2.25802 Alpha virt. eigenvalues -- 2.28183 2.39020 2.41894 2.43024 2.44438 Alpha virt. eigenvalues -- 2.52471 2.55413 2.60008 2.61457 2.63013 Alpha virt. eigenvalues -- 2.71241 2.71438 2.76315 2.78414 2.85906 Alpha virt. eigenvalues -- 2.89464 2.92016 2.98587 3.06935 3.18292 Alpha virt. eigenvalues -- 3.41510 3.72207 3.81907 3.91580 3.97813 Alpha virt. eigenvalues -- 4.07197 4.10608 4.12819 4.32736 4.37996 Alpha virt. eigenvalues -- 4.70080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977268 0.541016 0.531281 -0.038277 -0.046190 -0.059261 2 C 0.541016 4.878911 -0.004008 0.359556 0.488133 -0.043581 3 C 0.531281 -0.004008 4.535555 0.003559 -0.035680 0.466243 4 H -0.038277 0.359556 0.003559 0.574115 -0.038120 0.000970 5 C -0.046190 0.488133 -0.035680 -0.038120 5.078822 -0.115373 6 C -0.059261 -0.043581 0.466243 0.000970 -0.115373 5.214203 7 H 0.004171 -0.038524 0.000257 -0.004523 0.348462 0.005843 8 C -0.041133 -0.006549 -0.003715 0.003283 0.502358 0.483110 9 H 0.352675 -0.038771 -0.044994 -0.005636 0.004809 0.005891 10 N -0.070524 0.004482 0.311712 -0.000114 0.000947 -0.061690 11 H -0.008887 -0.000058 -0.021992 -0.000007 0.000007 0.005621 12 H 0.005389 -0.000141 -0.021032 0.000003 -0.000013 -0.008030 13 H 0.005063 -0.000126 -0.040105 0.000014 0.005952 0.336405 14 N 0.000459 0.003715 0.003010 -0.000087 -0.038973 -0.030001 15 O -0.000003 -0.000048 0.001368 0.000001 0.007478 0.000237 16 O -0.000012 0.001097 -0.000009 0.000002 0.000128 0.007816 7 8 9 10 11 12 1 C 0.004171 -0.041133 0.352675 -0.070524 -0.008887 0.005389 2 C -0.038524 -0.006549 -0.038771 0.004482 -0.000058 -0.000141 3 C 0.000257 -0.003715 -0.044994 0.311712 -0.021992 -0.021032 4 H -0.004523 0.003283 -0.005636 -0.000114 -0.000007 0.000003 5 C 0.348462 0.502358 0.004809 0.000947 0.000007 -0.000013 6 C 0.005843 0.483110 0.005891 -0.061690 0.005621 -0.008030 7 H 0.531622 -0.027702 -0.000131 0.000005 0.000000 0.000000 8 C -0.027702 4.866431 0.000296 0.003739 -0.000091 -0.000024 9 H -0.000131 0.000296 0.595807 -0.007336 0.005294 -0.000111 10 N 0.000005 0.003739 -0.007336 6.983028 0.314682 0.314286 11 H 0.000000 -0.000091 0.005294 0.314682 0.409598 -0.029973 12 H 0.000000 -0.000024 -0.000111 0.314286 -0.029973 0.405626 13 H -0.000137 -0.023274 -0.000134 -0.006454 -0.000078 0.004571 14 N -0.011698 0.165028 0.000004 -0.000064 0.000001 0.000001 15 O 0.000159 -0.096030 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016894 -0.097219 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005063 0.000459 -0.000003 -0.000012 2 C -0.000126 0.003715 -0.000048 0.001097 3 C -0.040105 0.003010 0.001368 -0.000009 4 H 0.000014 -0.000087 0.000001 0.000002 5 C 0.005952 -0.038973 0.007478 0.000128 6 C 0.336405 -0.030001 0.000237 0.007816 7 H -0.000137 -0.011698 0.000159 0.016894 8 C -0.023274 0.165028 -0.096030 -0.097219 9 H -0.000134 0.000004 0.000000 0.000000 10 N -0.006454 -0.000064 -0.000002 0.000000 11 H -0.000078 0.000001 0.000000 0.000000 12 H 0.004571 0.000001 -0.000005 0.000000 13 H 0.539751 -0.012772 0.019695 0.000204 14 N -0.012772 5.954769 0.290794 0.297517 15 O 0.019695 0.290794 8.279324 -0.104698 16 O 0.000204 0.297517 -0.104698 8.272028 Mulliken atomic charges: 1 1 C -0.153035 2 C -0.145102 3 C 0.318549 4 H 0.145262 5 C -0.162747 6 C -0.208403 7 H 0.175305 8 C 0.271492 9 H 0.132336 10 N -0.786697 11 H 0.325883 12 H 0.329453 13 H 0.171425 14 N 0.378295 15 O -0.398270 16 O -0.393748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020699 2 C 0.000160 3 C 0.318549 4 H 0.000000 5 C 0.012558 6 C -0.036978 7 H 0.000000 8 C 0.271492 9 H 0.000000 10 N -0.131361 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.378295 15 O -0.398270 16 O -0.393748 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.094762 2 C 0.068374 3 C 0.499260 4 H 0.026051 5 C -0.161470 6 C -0.150758 7 H 0.093585 8 C -0.003696 9 H 0.022954 10 N -0.679087 11 H 0.196869 12 H 0.197326 13 H 0.086677 14 N 1.171054 15 O -0.636423 16 O -0.635954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071808 2 C 0.094424 3 C 0.499260 4 H 0.000000 5 C -0.067885 6 C -0.064081 7 H 0.000000 8 C -0.003696 9 H 0.000000 10 N -0.284891 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.171054 15 O -0.636423 16 O -0.635954 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.4848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5495 Y= 0.3195 Z= 0.9067 Tot= 5.6321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5146 YY= -51.0583 ZZ= -58.4621 XY= -4.1055 XZ= 3.5119 YZ= -1.9166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8363 YY= 4.6201 ZZ= -2.7837 XY= -4.1055 XZ= 3.5119 YZ= -1.9166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.6452 YYY= -5.0589 ZZZ= 0.7497 XYY= 13.3114 XXY= -4.7845 XXZ= 11.2088 XZZ= -12.0185 YZZ= -4.0343 YYZ= 3.5146 XYZ= -5.9887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1187.1386 YYYY= -469.1902 ZZZZ= -55.2101 XXXY= -29.9610 XXXZ= 40.2731 YYYX= -33.5706 YYYZ= -8.1508 ZZZX= 2.8246 ZZZY= -1.7404 XXYY= -282.7143 XXZZ= -221.4818 YYZZ= -104.6761 XXYZ= -18.3706 YYXZ= 10.8903 ZZXY= 1.2462 N-N= 4.969219399682D+02 E-N=-2.141352341872D+03 KE= 4.876322151266D+02 Exact polarizability: 115.272 -3.514 99.582 0.349 -0.077 29.629 Approx polarizability: 186.090 -13.077 192.877 -0.586 0.924 45.477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224876 -0.000282869 0.000268378 2 6 -0.000260293 -0.000046397 0.000186829 3 6 -0.000323504 0.000306824 -0.000259675 4 1 0.000009123 -0.000012448 -0.000222812 5 6 0.000338881 0.000026011 0.000210674 6 6 0.000437205 -0.000062032 0.000291748 7 1 -0.000004334 -0.000005593 -0.000246510 8 6 -0.000369794 -0.000076829 -0.000223578 9 1 -0.000028142 -0.000007148 -0.000203219 10 7 -0.000069809 0.000032102 0.000870659 11 1 0.000053126 0.000050260 -0.000467371 12 1 -0.000046457 -0.000044774 -0.000471741 13 1 0.000017245 0.000046106 -0.000250951 14 7 0.000128674 0.000030882 -0.000319989 15 8 -0.000104814 0.000268624 0.000420290 16 8 -0.000001983 -0.000222720 0.000417268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870659 RMS 0.000259903 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.9219399682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 496.9219399682 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) = -492.105814262 A.U. after 10 cycles Convg = 0.4819D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17512 -19.17501 -14.56587 -14.36113 -10.25368 Alpha occ. eigenvalues -- -10.24803 -10.21141 -10.20946 -10.20895 -10.20482 Alpha occ. eigenvalues -- -1.21768 -1.04470 -0.94020 -0.87176 -0.79605 Alpha occ. eigenvalues -- -0.75347 -0.69839 -0.62803 -0.59837 -0.55702 Alpha occ. eigenvalues -- -0.53423 -0.52501 -0.50617 -0.49972 -0.48918 Alpha occ. eigenvalues -- -0.45030 -0.44641 -0.40296 -0.39052 -0.37515 Alpha occ. eigenvalues -- -0.33183 -0.30377 -0.30162 -0.28480 -0.27480 Alpha occ. eigenvalues -- -0.22538 Alpha virt. eigenvalues -- -0.08237 -0.01006 0.01316 0.06501 0.08767 Alpha virt. eigenvalues -- 0.10559 0.15006 0.15459 0.15908 0.18439 Alpha virt. eigenvalues -- 0.19679 0.24134 0.27584 0.28627 0.29335 Alpha virt. eigenvalues -- 0.32091 0.35839 0.39675 0.45150 0.48053 Alpha virt. eigenvalues -- 0.50263 0.51801 0.55582 0.56486 0.57115 Alpha virt. eigenvalues -- 0.57931 0.58775 0.59507 0.60648 0.62920 Alpha virt. eigenvalues -- 0.64362 0.65257 0.68413 0.71484 0.73207 Alpha virt. eigenvalues -- 0.75869 0.77275 0.79398 0.81130 0.81577 Alpha virt. eigenvalues -- 0.83330 0.84491 0.86587 0.87942 0.88886 Alpha virt. eigenvalues -- 0.92942 0.94926 0.95509 0.96552 0.98615 Alpha virt. eigenvalues -- 1.00426 1.01136 1.04411 1.07826 1.09676 Alpha virt. eigenvalues -- 1.13324 1.16752 1.19481 1.23358 1.28017 Alpha virt. eigenvalues -- 1.28919 1.30603 1.35620 1.36594 1.39440 Alpha virt. eigenvalues -- 1.43771 1.45197 1.46572 1.46992 1.49153 Alpha virt. eigenvalues -- 1.56801 1.69243 1.71731 1.73310 1.75644 Alpha virt. eigenvalues -- 1.76435 1.80490 1.81236 1.86432 1.87714 Alpha virt. eigenvalues -- 1.88868 1.92192 1.92576 1.94908 1.95663 Alpha virt. eigenvalues -- 2.01444 2.05668 2.07246 2.09850 2.13811 Alpha virt. eigenvalues -- 2.13992 2.17952 2.18984 2.22453 2.25826 Alpha virt. eigenvalues -- 2.28186 2.39027 2.41906 2.43027 2.44438 Alpha virt. eigenvalues -- 2.52475 2.55412 2.60013 2.61461 2.63018 Alpha virt. eigenvalues -- 2.71244 2.71442 2.76320 2.78420 2.85912 Alpha virt. eigenvalues -- 2.89467 2.92020 2.98593 3.06939 3.18296 Alpha virt. eigenvalues -- 3.41515 3.72212 3.81924 3.91585 3.97816 Alpha virt. eigenvalues -- 4.07201 4.10612 4.12823 4.32740 4.38000 Alpha virt. eigenvalues -- 4.70084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975922 0.541112 0.532089 -0.038208 -0.046276 -0.058740 2 C 0.541112 4.878904 -0.004095 0.359508 0.488254 -0.043590 3 C 0.532089 -0.004095 4.532531 0.003546 -0.035682 0.467217 4 H -0.038208 0.359508 0.003546 0.573931 -0.038086 0.000974 5 C -0.046276 0.488254 -0.035682 -0.038086 5.078677 -0.115379 6 C -0.058740 -0.043590 0.467217 0.000974 -0.115379 5.212440 7 H 0.004160 -0.038478 0.000263 -0.004517 0.348457 0.005831 8 C -0.041126 -0.006609 -0.003949 0.003275 0.502453 0.483429 9 H 0.352698 -0.038774 -0.045180 -0.005633 0.004817 0.005889 10 N -0.070417 0.004516 0.310686 -0.000114 0.000942 -0.061483 11 H -0.008444 -0.000050 -0.022198 -0.000007 0.000006 0.005476 12 H 0.005258 -0.000139 -0.021303 0.000003 -0.000014 -0.007591 13 H 0.005066 -0.000128 -0.040260 0.000014 0.005963 0.336396 14 N 0.000464 0.003709 0.003012 -0.000087 -0.039009 -0.029938 15 O -0.000003 -0.000048 0.001368 0.000001 0.007477 0.000245 16 O -0.000012 0.001097 -0.000008 0.000002 0.000131 0.007814 7 8 9 10 11 12 1 C 0.004160 -0.041126 0.352698 -0.070417 -0.008444 0.005258 2 C -0.038478 -0.006609 -0.038774 0.004516 -0.000050 -0.000139 3 C 0.000263 -0.003949 -0.045180 0.310686 -0.022198 -0.021303 4 H -0.004517 0.003275 -0.005633 -0.000114 -0.000007 0.000003 5 C 0.348457 0.502453 0.004817 0.000942 0.000006 -0.000014 6 C 0.005831 0.483429 0.005889 -0.061483 0.005476 -0.007591 7 H 0.531478 -0.027690 -0.000132 0.000005 0.000000 0.000000 8 C -0.027690 4.866562 0.000297 0.003763 -0.000088 -0.000019 9 H -0.000132 0.000297 0.596203 -0.007273 0.005242 -0.000111 10 N 0.000005 0.003763 -0.007273 6.991966 0.315337 0.314848 11 H 0.000000 -0.000088 0.005242 0.315337 0.404044 -0.029248 12 H 0.000000 -0.000019 -0.000111 0.314848 -0.029248 0.400645 13 H -0.000138 -0.023274 -0.000133 -0.006403 -0.000079 0.004536 14 N -0.011693 0.164916 0.000004 -0.000064 0.000001 0.000001 15 O 0.000159 -0.096022 0.000000 -0.000002 0.000000 -0.000005 16 O 0.016890 -0.097228 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005066 0.000464 -0.000003 -0.000012 2 C -0.000128 0.003709 -0.000048 0.001097 3 C -0.040260 0.003012 0.001368 -0.000008 4 H 0.000014 -0.000087 0.000001 0.000002 5 C 0.005963 -0.039009 0.007477 0.000131 6 C 0.336396 -0.029938 0.000245 0.007814 7 H -0.000138 -0.011693 0.000159 0.016890 8 C -0.023274 0.164916 -0.096022 -0.097228 9 H -0.000133 0.000004 0.000000 0.000000 10 N -0.006403 -0.000064 -0.000002 0.000000 11 H -0.000079 0.000001 0.000000 0.000000 12 H 0.004536 0.000001 -0.000005 0.000000 13 H 0.540197 -0.012780 0.019706 0.000204 14 N -0.012780 5.954817 0.290803 0.297525 15 O 0.019706 0.290803 8.279204 -0.104696 16 O 0.000204 0.297525 -0.104696 8.272080 Mulliken atomic charges: 1 1 C -0.153542 2 C -0.145189 3 C 0.321963 4 H 0.145397 5 C -0.162731 6 C -0.208990 7 H 0.175406 8 C 0.271309 9 H 0.132085 10 N -0.796305 11 H 0.330009 12 H 0.333140 13 H 0.171112 14 N 0.378320 15 O -0.398186 16 O -0.393798 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021457 2 C 0.000209 3 C 0.321963 4 H 0.000000 5 C 0.012675 6 C -0.037878 7 H 0.000000 8 C 0.271309 9 H 0.000000 10 N -0.133156 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.378320 15 O -0.398186 16 O -0.393798 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.094265 2 C 0.067908 3 C 0.499943 4 H 0.026144 5 C -0.161029 6 C -0.150348 7 H 0.093627 8 C -0.004139 9 H 0.022799 10 N -0.687911 11 H 0.201102 12 H 0.200987 13 H 0.086526 14 N 1.170990 15 O -0.636332 16 O -0.636002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071466 2 C 0.094052 3 C 0.499943 4 H 0.000000 5 C -0.067402 6 C -0.063822 7 H 0.000000 8 C -0.004139 9 H 0.000000 10 N -0.285822 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.170990 15 O -0.636332 16 O -0.636002 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.4522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5528 Y= 0.3188 Z= 1.1913 Tot= 5.6881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4877 YY= -51.0405 ZZ= -58.4629 XY= -4.1103 XZ= 3.6135 YZ= -1.8887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8240 YY= 4.6232 ZZ= -2.7992 XY= -4.1103 XZ= 3.6135 YZ= -1.8887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.8243 YYY= -5.1179 ZZZ= 1.0785 XYY= 13.3464 XXY= -4.8152 XXZ= 12.2839 XZZ= -12.0219 YZZ= -4.0293 YYZ= 4.0565 XYZ= -6.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1186.1882 YYYY= -468.9118 ZZZZ= -55.2112 XXXY= -30.1162 XXXZ= 41.0471 YYYX= -33.7301 YYYZ= -7.9215 ZZZX= 2.9968 ZZZY= -1.6963 XXYY= -282.6127 XXZZ= -221.4809 YYZZ= -104.6693 XXYZ= -18.6927 YYXZ= 11.2486 ZZXY= 1.2567 N-N= 4.969219399682D+02 E-N=-2.141360072949D+03 KE= 4.876312964839D+02 Exact polarizability: 115.186 -3.468 99.515 0.335 -0.070 29.623 Approx polarizability: 185.948 -12.991 192.742 -0.591 0.920 45.463 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190896 -0.000318707 -0.000293957 2 6 -0.000270358 -0.000018726 -0.000166283 3 6 -0.000475672 0.000427729 0.000323540 4 1 0.000005868 -0.000014782 0.000207788 5 6 0.000351239 0.000018794 -0.000251802 6 6 0.000477136 -0.000028095 -0.000274815 7 1 -0.000003438 -0.000007023 0.000262266 8 6 -0.000392871 -0.000069604 0.000115304 9 1 -0.000033356 -0.000009187 0.000239917 10 7 0.000254211 -0.000212673 -0.001191140 11 1 -0.000118547 -0.000011153 0.000576138 12 1 -0.000019947 0.000112373 0.000587161 13 1 0.000019063 0.000051949 0.000251073 14 7 0.000131409 0.000017405 0.000747584 15 8 -0.000104989 0.000275412 -0.000570635 16 8 -0.000010646 -0.000213711 -0.000562137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191140 RMS 0.000333024 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= 7.2760965342D-03 Isotropic polarizability= 81.47 Bohr**3. 1 2 3 1 0.115247D+03 2 -0.348941D+01 0.995499D+02 3 0.341951D+00 -0.741745D-01 0.296261D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4877620701D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 1.0272818216D-02 Max difference in off-diagonal hyperpolarizabilities= 4.3094678740D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.418893D+03 K= 2 block: 1 2 1 -0.538194D+02 2 -0.115640D+03 0.995209D+02 K= 3 block: 1 2 3 1 0.227590D+02 2 -0.122961D+02 0.177959D+02 3 0.363487D+01 -0.184181D+01 0.156651D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0009 0.0012 5.8388 8.8471 14.5058 Low frequencies --- 58.2861 167.7196 219.3855 Diagonal vibrational polarizability: 25.2351601 16.0612845 19.3023075 Diagonal vibrational hyperpolarizability: 155.6208639 -28.0230078 50.5852086 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 -- 58.2832 167.7102 219.3852 Red. masses -- 10.4527 5.1590 6.0533 Frc consts -- 0.0209 0.0855 0.1717 IR Inten -- 0.0779 1.0554 0.9879 Raman Activ -- 0.0328 3.5345 0.6569 Depolar (P) -- 0.7500 0.7498 0.7074 Depolar (U) -- 0.8571 0.8570 0.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.20 -0.05 0.00 0.00 2 6 0.00 0.00 0.20 0.00 0.00 -0.07 -0.09 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.06 -0.02 0.00 4 1 0.00 0.00 0.33 0.00 0.00 -0.23 -0.17 -0.05 0.00 5 6 0.00 0.00 0.15 0.00 0.00 0.18 -0.04 -0.18 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.34 0.08 -0.16 0.00 7 1 0.00 0.00 0.21 0.00 0.00 0.16 -0.10 -0.24 0.00 8 6 0.00 0.00 0.03 0.00 0.00 0.30 0.02 -0.19 0.00 9 1 0.00 0.00 0.11 0.00 0.00 -0.49 -0.06 0.06 0.00 10 7 0.00 0.01 -0.22 -0.01 0.00 -0.11 0.26 0.18 0.00 11 1 0.01 -0.03 -0.23 0.07 0.03 -0.36 0.18 0.41 -0.01 12 1 0.01 -0.03 -0.32 0.07 0.02 0.03 0.49 0.13 0.02 13 1 0.00 0.00 -0.14 0.00 0.00 0.43 0.15 -0.18 0.00 14 7 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.02 0.00 15 8 0.00 0.00 0.49 0.00 0.00 -0.18 -0.32 0.07 0.00 16 8 0.00 0.00 -0.54 0.00 0.00 -0.16 0.12 0.20 0.00 4 5 6 A A A Frequencies -- 229.5710 319.9558 377.6060 Red. masses -- 3.6391 1.0516 5.7661 Frc consts -- 0.1130 0.0634 0.4844 IR Inten -- 4.5917 17.8308 1.9955 Raman Activ -- 1.1463 0.8367 4.0715 Depolar (P) -- 0.7045 0.7254 0.4621 Depolar (U) -- 0.8266 0.8409 0.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.01 -0.03 0.13 -0.11 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.20 -0.06 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.00 0.03 -0.07 0.00 4 1 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.28 -0.08 0.00 5 6 0.00 0.00 -0.25 0.00 -0.01 0.00 0.13 0.06 0.00 6 6 0.00 0.00 0.20 0.01 0.00 0.03 -0.04 0.03 0.00 7 1 0.00 0.00 -0.51 0.00 -0.01 0.00 0.24 0.18 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.09 0.00 9 1 0.00 0.00 0.37 0.00 0.00 -0.11 0.16 -0.19 -0.01 10 7 -0.01 0.01 -0.22 0.03 0.03 0.00 0.23 0.12 0.00 11 1 0.06 -0.07 -0.33 -0.15 -0.20 0.67 0.12 0.37 0.05 12 1 0.05 -0.06 -0.41 -0.17 -0.14 -0.64 0.49 0.04 -0.02 13 1 0.00 0.00 0.29 0.00 0.00 0.10 -0.09 0.04 0.02 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.04 0.00 15 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.02 0.00 16 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.36 -0.13 0.00 7 8 9 A A A Frequencies -- 409.9897 440.0380 516.3974 Red. masses -- 5.2523 3.2372 5.2551 Frc consts -- 0.5202 0.3693 0.8257 IR Inten -- 0.1263 2.0075 29.6024 Raman Activ -- 1.3993 0.0832 4.7281 Depolar (P) -- 0.3085 0.7368 0.6464 Depolar (U) -- 0.4715 0.8485 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.18 0.01 0.00 0.01 -0.18 0.06 -0.03 -0.02 2 6 0.07 0.05 -0.01 0.00 0.00 0.26 0.20 0.05 -0.01 3 6 0.17 0.18 0.00 0.00 0.01 -0.08 -0.21 0.06 0.05 4 1 -0.07 0.09 -0.02 0.00 0.00 0.62 0.22 0.05 -0.03 5 6 0.07 -0.03 0.00 0.00 0.00 -0.09 0.19 0.01 0.02 6 6 0.15 0.14 -0.01 0.01 0.00 0.18 -0.15 -0.06 0.00 7 1 0.09 0.00 0.00 0.00 0.00 -0.05 0.25 0.08 0.07 8 6 0.00 -0.05 0.01 0.00 0.00 -0.21 0.00 0.00 -0.05 9 1 0.19 0.26 0.03 0.00 0.01 -0.24 0.14 -0.29 -0.10 10 7 -0.10 -0.13 0.00 -0.01 -0.02 0.02 -0.19 0.26 0.06 11 1 0.05 -0.45 -0.10 0.01 0.05 -0.06 -0.09 0.33 -0.32 12 1 -0.44 0.00 0.11 0.00 0.06 0.23 0.07 0.05 -0.41 13 1 0.32 0.09 -0.04 0.01 0.00 0.54 -0.15 -0.06 -0.01 14 7 -0.11 -0.11 0.00 0.00 0.00 -0.08 0.04 -0.13 -0.03 15 8 -0.29 -0.08 0.00 0.00 0.00 0.03 -0.11 -0.12 0.01 16 8 -0.05 -0.05 0.00 0.00 0.00 0.04 0.16 -0.03 0.01 10 11 12 A A A Frequencies -- 535.0885 562.3979 581.8678 Red. masses -- 2.0971 6.1924 2.0879 Frc consts -- 0.3538 1.1540 0.4165 IR Inten -- 164.5355 1.5340 191.7419 Raman Activ -- 4.9238 1.5251 4.2647 Depolar (P) -- 0.6403 0.3504 0.7228 Depolar (U) -- 0.7807 0.5190 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.09 -0.12 0.00 0.00 -0.01 -0.03 2 6 -0.03 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 0.05 3 6 0.05 -0.01 0.19 0.07 -0.13 0.09 0.05 -0.03 -0.15 4 1 -0.05 -0.02 -0.14 0.21 -0.06 -0.09 0.01 -0.04 0.18 5 6 -0.03 -0.02 0.10 -0.14 0.30 0.05 -0.04 0.03 -0.09 6 6 0.03 -0.01 0.01 -0.04 0.20 0.01 0.01 0.03 -0.04 7 1 -0.04 -0.04 0.23 -0.04 0.41 0.11 -0.03 0.05 -0.18 8 6 0.01 -0.01 -0.15 -0.03 0.22 -0.07 0.00 0.03 0.11 9 1 -0.01 0.07 -0.24 -0.12 -0.04 -0.12 -0.02 0.04 0.17 10 7 -0.02 0.00 0.05 0.18 -0.10 -0.04 -0.01 0.01 0.16 11 1 0.26 -0.17 -0.56 0.11 0.01 0.07 0.27 -0.10 -0.53 12 1 0.11 -0.21 -0.53 0.29 -0.12 0.02 0.13 -0.25 -0.59 13 1 0.05 -0.01 -0.11 -0.34 0.28 -0.03 -0.03 0.04 0.10 14 7 -0.01 0.04 -0.09 0.04 -0.15 -0.05 0.00 0.00 0.09 15 8 0.03 0.03 0.04 -0.19 -0.13 0.02 -0.01 0.00 -0.03 16 8 -0.05 0.01 0.04 0.19 -0.04 0.02 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 685.3099 690.1920 750.3658 Red. masses -- 2.4991 6.4927 3.6524 Frc consts -- 0.6915 1.8223 1.2117 IR Inten -- 3.0651 7.0227 47.6653 Raman Activ -- 0.4592 3.9883 2.0883 Depolar (P) -- 0.3898 0.3232 0.6740 Depolar (U) -- 0.5610 0.4885 0.8053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.10 -0.23 0.07 0.03 0.00 0.00 0.05 2 6 0.01 0.06 0.17 0.03 0.42 -0.05 0.00 0.00 0.04 3 6 -0.01 -0.01 0.20 -0.02 -0.10 -0.07 0.00 0.00 -0.15 4 1 0.02 0.06 -0.01 0.15 0.39 0.03 0.01 0.00 -0.46 5 6 0.02 0.01 -0.14 0.12 0.11 0.04 0.00 0.00 0.07 6 6 0.00 -0.03 -0.10 0.04 -0.26 0.03 0.00 0.00 0.03 7 1 -0.02 -0.02 -0.44 -0.15 -0.19 0.15 -0.01 0.01 -0.72 8 6 0.03 0.00 0.12 0.25 0.00 -0.04 0.01 0.00 0.17 9 1 -0.02 -0.01 -0.61 -0.18 -0.08 0.23 0.00 0.00 -0.17 10 7 0.01 -0.02 -0.03 0.04 -0.11 0.02 0.00 0.00 0.04 11 1 0.00 -0.04 0.02 0.10 -0.18 -0.08 0.01 0.01 -0.02 12 1 0.02 0.00 0.04 0.00 -0.14 -0.09 -0.01 -0.01 -0.03 13 1 -0.01 -0.03 -0.54 -0.09 -0.23 0.19 0.00 0.00 -0.17 14 7 0.01 0.00 0.04 0.05 0.02 -0.01 0.00 0.00 -0.35 15 8 -0.01 0.01 -0.01 -0.13 0.07 0.00 0.00 0.00 0.10 16 8 -0.01 -0.02 -0.01 -0.08 -0.14 0.00 0.00 -0.01 0.10 16 17 18 A A A Frequencies -- 809.0748 827.5311 884.6671 Red. masses -- 1.6246 9.2470 1.5851 Frc consts -- 0.6266 3.7309 0.7309 IR Inten -- 13.0109 36.4061 18.4749 Raman Activ -- 1.8215 15.1531 1.5778 Depolar (P) -- 0.6911 0.1458 0.7023 Depolar (U) -- 0.8173 0.2545 0.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.01 0.12 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 0.06 0.07 0.30 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.06 0.00 -0.04 -0.01 -0.01 0.00 0.11 4 1 0.00 0.00 -0.61 -0.07 0.35 -0.06 -0.01 0.00 0.05 5 6 0.00 0.00 0.08 0.10 -0.02 0.02 0.00 -0.01 0.06 6 6 0.00 0.00 -0.03 -0.12 -0.06 -0.02 -0.01 0.01 -0.15 7 1 -0.01 0.00 -0.45 0.12 0.02 -0.10 0.00 0.00 -0.39 8 6 0.00 0.00 -0.12 -0.22 -0.06 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.50 0.03 0.02 0.03 0.00 0.01 0.47 10 7 -0.01 0.00 0.01 0.15 -0.15 0.02 0.00 0.00 -0.03 11 1 0.00 0.02 -0.04 0.21 -0.16 -0.12 0.00 -0.01 0.00 12 1 0.01 0.01 0.04 0.23 -0.22 -0.12 0.02 0.01 0.02 13 1 0.00 0.00 0.35 -0.06 -0.08 0.13 -0.02 0.00 0.76 14 7 0.01 0.00 0.12 -0.31 -0.11 0.00 0.01 0.00 -0.03 15 8 0.00 0.01 -0.03 0.22 -0.31 0.00 0.00 0.01 0.01 16 8 0.00 -0.01 -0.03 0.02 0.36 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 914.4027 950.9381 977.3591 Red. masses -- 1.4338 4.0737 1.2763 Frc consts -- 0.7063 2.1704 0.7183 IR Inten -- 5.4405 5.8848 0.5099 Raman Activ -- 2.5832 6.4056 0.9565 Depolar (P) -- 0.7448 0.2434 0.7498 Depolar (U) -- 0.8537 0.3915 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.10 -0.16 -0.16 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.01 0.02 -0.08 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 0.00 0.06 0.02 0.02 0.00 0.00 0.00 4 1 -0.02 0.01 0.07 0.49 -0.19 0.01 -0.01 0.00 0.78 5 6 0.00 0.00 -0.09 -0.03 0.13 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.09 0.23 -0.03 -0.02 0.00 0.00 -0.01 7 1 0.00 -0.01 0.57 -0.06 0.10 0.00 0.00 0.00 -0.46 8 6 0.00 0.00 0.08 0.19 0.01 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 -0.56 -0.17 -0.17 -0.01 0.00 -0.01 -0.40 10 7 0.00 -0.01 0.00 -0.11 0.12 -0.01 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 -0.06 -0.05 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.02 -0.34 0.21 0.08 0.01 0.00 0.00 13 1 -0.01 0.00 0.57 0.46 -0.09 0.10 0.00 0.00 -0.01 14 7 0.00 0.00 -0.06 -0.13 -0.04 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.01 0.04 -0.12 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 -0.07 0.14 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1013.7735 1092.0149 1116.3590 Red. masses -- 6.1931 1.5939 2.0255 Frc consts -- 3.7501 1.1199 1.4872 IR Inten -- 1.4398 7.5731 17.3453 Raman Activ -- 22.8128 0.3129 14.7145 Depolar (P) -- 0.1072 0.5240 0.1652 Depolar (U) -- 0.1936 0.6876 0.2836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.13 0.00 -0.09 0.01 0.00 -0.01 0.05 0.00 2 6 0.02 0.08 0.00 -0.02 -0.07 0.00 -0.06 -0.09 0.00 3 6 0.00 -0.01 -0.01 0.04 0.06 0.00 0.01 -0.02 0.00 4 1 -0.02 0.07 0.00 0.03 -0.08 0.00 -0.32 -0.03 0.00 5 6 0.27 -0.28 0.00 0.08 0.04 0.00 0.10 -0.06 0.00 6 6 0.09 0.40 0.00 -0.06 -0.09 0.00 -0.05 0.01 0.00 7 1 0.26 -0.32 0.01 0.44 0.44 0.00 0.06 -0.12 0.00 8 6 -0.09 -0.03 0.00 -0.08 -0.02 0.00 0.21 0.09 0.00 9 1 -0.32 -0.24 -0.01 -0.16 0.19 -0.02 -0.10 0.34 0.00 10 7 0.02 -0.02 0.01 0.07 0.03 0.00 -0.01 0.01 0.00 11 1 0.03 0.01 -0.06 0.26 -0.44 -0.10 -0.01 0.00 0.01 12 1 0.04 -0.05 -0.07 -0.41 0.18 0.09 -0.05 0.03 0.02 13 1 0.17 0.39 -0.01 -0.04 -0.10 0.01 -0.78 0.21 -0.01 14 7 0.02 0.00 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 15 8 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 16 8 0.01 -0.03 0.00 0.02 -0.02 0.00 -0.03 0.04 0.00 25 26 27 A A A Frequencies -- 1141.2601 1200.8195 1308.1307 Red. masses -- 1.2580 1.1319 1.9615 Frc consts -- 0.9654 0.9617 1.9776 IR Inten -- 11.7935 0.6407 30.5931 Raman Activ -- 4.7414 3.1058 18.0144 Depolar (P) -- 0.7452 0.7500 0.2060 Depolar (U) -- 0.8540 0.8571 0.3416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.03 0.05 0.00 -0.01 0.01 0.00 2 6 -0.02 -0.04 0.00 0.07 -0.02 0.00 -0.01 -0.09 0.00 3 6 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.14 0.10 -0.01 4 1 -0.10 -0.03 0.00 0.69 -0.17 0.00 -0.23 -0.05 0.00 5 6 0.05 0.02 0.00 -0.01 -0.02 0.00 0.07 0.03 0.00 6 6 0.05 -0.02 0.00 -0.04 0.00 0.00 -0.10 0.01 0.00 7 1 0.35 0.36 0.00 -0.26 -0.30 0.00 -0.27 -0.36 0.00 8 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.12 0.00 9 1 -0.15 0.42 0.00 -0.18 0.54 -0.01 -0.01 -0.03 0.00 10 7 -0.05 -0.06 0.00 0.00 -0.01 0.00 0.08 -0.05 0.01 11 1 -0.23 0.38 0.10 0.00 0.01 0.01 0.16 -0.22 -0.04 12 1 0.39 -0.20 -0.09 0.01 -0.01 0.00 0.06 -0.05 0.00 13 1 0.32 -0.09 0.00 -0.07 0.01 0.00 0.73 -0.20 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1352.7040 1388.5232 1398.7314 Red. masses -- 1.8099 6.2238 13.9996 Frc consts -- 1.9512 7.0699 16.1374 IR Inten -- 45.5598 30.7224 281.6348 Raman Activ -- 14.4736 0.2953 164.5838 Depolar (P) -- 0.2367 0.2678 0.2442 Depolar (U) -- 0.3828 0.4225 0.3926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.00 -0.08 0.25 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 0.00 0.27 -0.06 0.00 -0.02 0.00 0.00 3 6 -0.09 0.16 0.00 -0.24 -0.24 0.00 -0.02 0.03 0.00 4 1 0.50 -0.17 0.00 -0.25 0.07 0.00 0.18 -0.06 0.00 5 6 -0.05 -0.04 0.00 -0.21 -0.20 0.00 0.02 0.01 0.00 6 6 0.02 0.01 0.00 0.24 -0.03 0.00 0.01 0.01 0.00 7 1 0.23 0.27 0.00 0.18 0.23 0.00 -0.01 -0.03 0.00 8 6 0.08 -0.05 0.00 -0.04 0.25 0.00 -0.13 -0.06 0.00 9 1 0.16 -0.56 0.00 0.03 -0.09 0.00 0.04 -0.10 0.00 10 7 0.04 -0.08 0.00 0.05 0.04 0.00 0.01 -0.01 0.00 11 1 0.02 0.00 0.01 0.22 -0.37 -0.10 0.01 -0.02 0.01 12 1 0.28 -0.16 -0.04 -0.36 0.18 0.10 0.04 -0.02 0.01 13 1 -0.26 0.09 -0.01 0.01 0.04 0.00 -0.08 0.04 0.00 14 7 -0.02 0.00 0.00 0.01 0.01 0.00 0.69 0.22 0.00 15 8 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.15 -0.42 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.36 0.25 0.00 31 32 33 A A A Frequencies -- 1509.5864 1538.6632 1626.5013 Red. masses -- 2.8988 2.7435 8.2002 Frc consts -- 3.8922 3.8269 12.7815 IR Inten -- 0.3934 39.0940 192.3698 Raman Activ -- 1.7836 0.8432 19.6876 Depolar (P) -- 0.7288 0.7355 0.4533 Depolar (U) -- 0.8431 0.8476 0.6238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.11 0.00 -0.05 -0.09 0.00 -0.01 -0.26 0.00 2 6 0.04 -0.12 0.00 0.20 -0.04 0.00 0.13 0.11 0.00 3 6 0.17 0.08 0.00 -0.12 0.16 0.00 0.11 0.25 0.00 4 1 -0.18 -0.08 0.00 -0.60 0.15 0.00 -0.13 0.19 0.00 5 6 0.11 0.06 0.00 -0.05 0.13 0.00 -0.20 -0.21 0.00 6 6 0.08 -0.14 0.00 0.11 0.00 0.00 -0.06 -0.08 0.00 7 1 -0.34 -0.44 0.00 -0.24 -0.06 0.00 0.21 0.26 0.00 8 6 -0.17 0.14 0.00 -0.03 -0.16 0.00 0.05 0.15 0.00 9 1 0.07 -0.52 0.00 -0.22 0.35 0.00 -0.21 0.34 0.00 10 7 -0.06 -0.03 0.00 0.03 -0.05 0.00 -0.01 -0.04 0.00 11 1 -0.16 0.24 0.05 0.05 -0.07 -0.01 -0.07 0.11 0.03 12 1 0.16 -0.09 -0.04 0.15 -0.09 -0.02 0.21 -0.11 -0.04 13 1 -0.29 -0.06 0.00 -0.41 0.15 0.00 0.02 -0.10 0.00 14 7 -0.02 0.03 0.00 0.01 -0.04 0.00 -0.12 0.43 0.00 15 8 0.00 -0.02 0.00 0.01 0.04 0.00 -0.04 -0.22 0.00 16 8 0.04 -0.03 0.00 -0.02 0.02 0.00 0.14 -0.14 0.00 34 35 36 A A A Frequencies -- 1643.4279 1681.2149 1698.8434 Red. masses -- 6.5757 2.8080 1.5666 Frc consts -- 10.4638 4.6762 2.6638 IR Inten -- 111.4790 9.9795 107.6078 Raman Activ -- 40.7630 2.7658 20.4942 Depolar (P) -- 0.6094 0.7462 0.5065 Depolar (U) -- 0.7573 0.8547 0.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.07 -0.14 0.00 -0.04 0.07 0.00 2 6 -0.26 0.00 0.00 -0.10 0.08 0.00 0.06 -0.03 0.00 3 6 -0.29 -0.10 -0.01 -0.03 0.09 -0.01 0.06 -0.07 -0.01 4 1 0.25 -0.13 0.00 0.15 0.03 0.00 -0.08 0.00 0.00 5 6 0.21 0.16 0.00 0.02 -0.10 0.00 -0.01 0.03 0.00 6 6 0.28 0.02 0.00 0.11 -0.09 0.00 -0.07 0.04 0.00 7 1 -0.17 -0.26 0.00 0.11 -0.01 0.00 -0.04 0.01 0.00 8 6 -0.11 -0.10 0.00 -0.08 0.19 0.00 0.04 -0.08 0.00 9 1 0.11 0.12 0.00 -0.05 0.21 0.00 0.00 -0.09 0.00 10 7 0.03 0.03 0.00 -0.05 0.04 -0.01 -0.08 0.07 -0.02 11 1 0.17 -0.38 -0.01 0.10 -0.55 0.14 0.10 -0.65 0.20 12 1 0.05 0.04 0.08 0.61 -0.09 0.15 0.64 -0.05 0.21 13 1 -0.32 0.19 0.00 -0.17 -0.03 0.00 0.08 0.01 0.00 14 7 -0.12 0.27 0.00 0.04 -0.14 0.00 -0.01 0.05 0.00 15 8 -0.01 -0.11 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 16 8 0.10 -0.11 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 3183.9626 3208.0356 3236.9420 Red. masses -- 1.0884 1.0931 1.0907 Frc consts -- 6.5009 6.6284 6.7332 IR Inten -- 11.4188 14.9764 2.8866 Raman Activ -- 78.6302 138.7138 50.7708 Depolar (P) -- 0.5100 0.2393 0.2657 Depolar (U) -- 0.6755 0.3862 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 -0.34 0.00 0.21 0.90 0.01 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 7 1 -0.02 0.02 0.00 0.08 -0.08 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.89 0.28 0.00 0.33 0.10 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.25 0.96 0.01 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3263.2477 3564.5402 3664.8946 Red. masses -- 1.0927 1.0477 1.0993 Frc consts -- 6.8554 7.8431 8.6995 IR Inten -- 2.1753 25.3384 14.2974 Raman Activ -- 69.5631 176.2444 65.9050 Depolar (P) -- 0.2148 0.1592 0.7447 Depolar (U) -- 0.3536 0.2747 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.74 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.06 -0.06 0.00 11 1 0.00 0.00 0.00 0.63 0.22 0.22 0.63 0.21 0.24 12 1 0.00 0.00 0.00 -0.18 -0.66 0.20 0.17 0.65 -0.22 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 138.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 667.838251828.941502495.34308 X 0.99988 -0.01499 0.00322 Y 0.01500 0.99988 -0.00420 Z -0.00316 0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12969 0.04736 0.03471 Rotational constants (GHZ): 2.70236 0.98677 0.72324 Zero-point vibrational energy 315457.1 (Joules/Mol) 75.39605 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.86 241.30 315.65 330.30 460.34 (Kelvin) 543.29 589.88 633.12 742.98 769.87 809.16 837.18 986.01 993.03 1079.61 1164.08 1190.63 1272.84 1315.62 1368.19 1406.20 1458.59 1571.16 1606.19 1642.02 1727.71 1882.11 1946.24 1997.77 2012.46 2171.96 2213.79 2340.17 2364.52 2418.89 2444.25 4581.01 4615.64 4657.23 4695.08 5128.57 5272.96 Zero-point correction= 0.120151 (Hartree/Particle) Thermal correction to Energy= 0.128370 Thermal correction to Enthalpy= 0.129314 Thermal correction to Gibbs Free Energy= 0.086780 Sum of electronic and zero-point Energies= -491.984830 Sum of electronic and thermal Energies= -491.976612 Sum of electronic and thermal Enthalpies= -491.975667 Sum of electronic and thermal Free Energies= -492.018202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.553 31.660 89.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.501 Vibrational 78.776 25.698 19.341 Vibration 1 0.596 1.974 4.514 Vibration 2 0.624 1.882 2.461 Vibration 3 0.647 1.812 1.964 Vibration 4 0.652 1.796 1.882 Vibration 5 0.706 1.635 1.310 Vibration 6 0.748 1.518 1.049 Vibration 7 0.774 1.449 0.927 Vibration 8 0.800 1.383 0.826 Vibration 9 0.871 1.214 0.618 Vibration 10 0.890 1.172 0.576 Vibration 11 0.918 1.113 0.519 Vibration 12 0.939 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.121395D-39 -39.915800 -91.909526 Total V=0 0.223784D+16 15.349828 35.344286 Vib (Bot) 0.304703D-53 -53.516123 -123.225428 Vib (Bot) 1 0.354379D+01 0.549468 1.265196 Vib (Bot) 2 0.120252D+01 0.080094 0.184423 Vib (Bot) 3 0.901860D+00 -0.044861 -0.103296 Vib (Bot) 4 0.858102D+00 -0.066461 -0.153032 Vib (Bot) 5 0.587542D+00 -0.230961 -0.531808 Vib (Bot) 6 0.479621D+00 -0.319102 -0.734760 Vib (Bot) 7 0.431532D+00 -0.364987 -0.840414 Vib (Bot) 8 0.392843D+00 -0.405781 -0.934345 Vib (Bot) 9 0.313608D+00 -0.503613 -1.159611 Vib (Bot) 10 0.297465D+00 -0.526565 -1.212460 Vib (Bot) 11 0.275711D+00 -0.559546 -1.288402 Vib (Bot) 12 0.261394D+00 -0.582704 -1.341725 Vib (V=0) 0.561700D+02 1.749505 4.028384 Vib (V=0) 1 0.407889D+01 0.610542 1.405824 Vib (V=0) 2 0.180233D+01 0.255835 0.589081 Vib (V=0) 3 0.153119D+01 0.185029 0.426045 Vib (V=0) 4 0.149315D+01 0.174102 0.400885 Vib (V=0) 5 0.127150D+01 0.104315 0.240194 Vib (V=0) 6 0.119285D+01 0.076584 0.176342 Vib (V=0) 7 0.116047D+01 0.064634 0.148824 Vib (V=0) 8 0.113587D+01 0.055327 0.127395 Vib (V=0) 9 0.109021D+01 0.037511 0.086372 Vib (V=0) 10 0.108179D+01 0.034145 0.078621 Vib (V=0) 11 0.107098D+01 0.029781 0.068573 Vib (V=0) 12 0.106420D+01 0.027025 0.062228 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637494D+08 7.804476 17.970471 Rotational 0.624953D+06 5.795847 13.345431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356035 0.000081880 -0.000015354 2 6 0.000173448 0.000203323 0.000013553 3 6 0.000543212 -0.000000830 0.000035531 4 1 -0.000015006 0.000005673 -0.000007663 5 6 -0.000239641 -0.000249368 -0.000024840 6 6 -0.000366923 -0.000276615 0.000003055 7 1 -0.000002169 0.000007154 0.000007900 8 6 0.000231934 0.000311875 -0.000049406 9 1 0.000017359 0.000027206 0.000018834 10 7 -0.000128088 0.000005411 -0.000156493 11 1 0.000037011 0.000007545 0.000052692 12 1 0.000046928 -0.000003104 0.000056262 13 1 0.000020071 -0.000048940 -0.000000028 14 7 -0.000081171 -0.000106779 0.000212224 15 8 0.000261728 -0.000129668 -0.000073874 16 8 -0.000142657 0.000165237 -0.000072392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543212 RMS 0.000161269 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000356( 1) 0.000082( 17) -0.000015( 33) 2 C 0.000173( 2) 0.000203( 18) 0.000014( 34) 3 C 0.000543( 3) -0.000001( 19) 0.000036( 35) 4 H -0.000015( 4) 0.000006( 20) -0.000008( 36) 5 C -0.000240( 5) -0.000249( 21) -0.000025( 37) 6 C -0.000367( 6) -0.000277( 22) 0.000003( 38) 7 H -0.000002( 7) 0.000007( 23) 0.000008( 39) 8 C 0.000232( 8) 0.000312( 24) -0.000049( 40) 9 H 0.000017( 9) 0.000027( 25) 0.000019( 41) 10 N -0.000128( 10) 0.000005( 26) -0.000156( 42) 11 H 0.000037( 11) 0.000008( 27) 0.000053( 43) 12 H 0.000047( 12) -0.000003( 28) 0.000056( 44) 13 H 0.000020( 13) -0.000049( 29) 0.000000( 45) 14 N -0.000081( 14) -0.000107( 30) 0.000212( 46) 15 O 0.000262( 15) -0.000130( 31) -0.000074( 47) 16 O -0.000143( 16) 0.000165( 32) -0.000072( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000543212 RMS 0.000161269 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 --- 0.00167 0.00394 0.00622 0.00627 0.01147 Eigenvalues --- 0.01817 0.02184 0.02850 0.03366 0.04681 Eigenvalues --- 0.05221 0.05515 0.07139 0.07517 0.07632 Eigenvalues --- 0.08523 0.08994 0.11351 0.12219 0.16622 Eigenvalues --- 0.17765 0.18583 0.20318 0.26639 0.27354 Eigenvalues --- 0.31119 0.32154 0.41710 0.45001 0.58731 Eigenvalues --- 0.62212 0.77731 0.86071 0.92992 1.01627 Eigenvalues --- 1.09965 1.10607 1.13630 1.16001 1.27586 Eigenvalues --- 1.31876 1.49769 Angle between quadratic step and forces= 72.01 degrees. Linear search not attempted -- first point. TrRot= -0.000058 0.000034 -0.000241 -0.028658 -0.000153 0.028649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.65059 -0.00036 0.00000 -0.00067 -0.00075 -1.65134 Y1 -3.90203 0.00008 0.00000 -0.00036 -0.00032 -3.90234 Z1 -0.04719 -0.00002 0.00000 -0.00061 -0.00108 -0.04827 X2 0.98046 0.00017 0.00000 -0.00040 -0.00050 0.97997 Y2 -3.91645 0.00020 0.00000 0.00018 0.00021 -3.91625 Z2 -0.01235 0.00001 0.00000 -0.00014 -0.00022 -0.01257 X3 -3.00562 0.00054 0.00000 0.00082 0.00076 -3.00486 Y3 -1.61017 0.00000 0.00000 -0.00047 -0.00041 -1.61058 Z3 -0.05550 0.00004 0.00000 -0.00095 -0.00165 -0.05714 X4 1.97672 -0.00002 0.00000 -0.00007 -0.00018 1.97653 Y4 -5.71090 0.00001 0.00000 0.00040 0.00042 -5.71048 Z4 -0.00390 -0.00001 0.00000 -0.00003 0.00005 -0.00385 X5 2.35254 -0.00024 0.00000 -0.00110 -0.00117 2.35136 Y5 -1.66630 -0.00025 0.00000 -0.00003 -0.00002 -1.66632 Z5 0.01566 -0.00002 0.00000 0.00011 0.00023 0.01589 X6 -1.64206 -0.00037 0.00000 -0.00046 -0.00050 -1.64257 Y6 0.66422 -0.00028 0.00000 -0.00055 -0.00050 0.66372 Z6 -0.02520 0.00000 0.00000 -0.00059 -0.00108 -0.02628 X7 4.39620 0.00000 0.00000 -0.00106 -0.00114 4.39506 Y7 -1.62704 0.00001 0.00000 -0.00016 -0.00016 -1.62721 Z7 0.04484 0.00001 0.00000 0.00094 0.00138 0.04622 X8 0.98393 0.00023 0.00000 -0.00006 -0.00011 0.98382 Y8 0.58143 0.00031 0.00000 0.00082 0.00085 0.58228 Z8 0.00777 -0.00005 0.00000 0.00001 -0.00008 0.00769 X9 -2.68299 0.00002 0.00000 -0.00066 -0.00075 -2.68374 Y9 -5.67874 0.00003 0.00000 -0.00023 -0.00017 -5.67891 Z9 -0.07900 0.00002 0.00000 -0.00005 -0.00068 -0.07968 X10 -5.62986 -0.00013 0.00000 -0.00017 -0.00021 -5.63007 Y10 -1.59633 0.00001 0.00000 -0.00007 0.00001 -1.59631 Z10 -0.20091 -0.00016 0.00000 -0.00206 -0.00316 -0.20407 X11 -6.50912 0.00004 0.00000 0.00238 0.00222 -6.50690 Y11 -3.16992 0.00001 0.00000 0.00090 0.00100 -3.16892 Z11 0.43587 0.00005 0.00000 0.00443 0.00321 0.43908 X12 -6.48840 0.00005 0.00000 0.00297 0.00285 -6.48556 Y12 0.00465 0.00000 0.00000 -0.00066 -0.00056 0.00409 Z12 0.39518 0.00006 0.00000 0.00462 0.00338 0.39856 X13 -2.58975 0.00002 0.00000 -0.00139 -0.00142 -2.59117 Y13 2.47961 -0.00005 0.00000 -0.00116 -0.00110 2.47851 Z13 -0.03469 0.00000 0.00000 -0.00079 -0.00144 -0.03613 X14 2.37172 -0.00008 0.00000 0.00009 0.00005 2.37177 Y14 2.99729 -0.00011 0.00000 0.00000 0.00002 2.99731 Z14 0.04657 0.00021 0.00000 0.00090 0.00101 0.04758 X15 1.12847 0.00026 0.00000 0.00094 0.00092 1.12939 Y15 4.96479 -0.00013 0.00000 0.00024 0.00026 4.96505 Z15 0.06164 -0.00007 0.00000 -0.00099 -0.00108 0.06056 X16 4.69557 -0.00014 0.00000 -0.00003 -0.00007 4.69551 Y16 2.90913 0.00017 0.00000 0.00049 0.00049 2.90962 Z16 0.06622 -0.00007 0.00000 0.00073 0.00120 0.06742 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-1.512097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6N2O2|PCUSER|19-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||m-Nitroaniline||0,1|C,-0.873452 2545,-2.0648648847,-0.0249704383|C,0.5188379205,-2.0724978555,-0.00653 60852|C,-1.5905059659,-0.8520662296,-0.0293676201|H,1.0460325397,-3.02 20773328,-0.0020636555|C,1.2449092782,-0.8817693103,0.0082865777|C,-0. 8689421498,0.3514911723,-0.0133348247|H,2.32636737,-0.860994469,0.0237 297006|C,0.5206746376,0.3076818478,0.0041101906|H,-1.4197765672,-3.005 0573457,-0.0418043174|N,-2.9791953646,-0.8447394479,-0.1063174903|H,-3 .4444763743,-1.6774488795,0.2306518406|H,-3.433515557,0.0024622585,0.2 091204375|H,-1.3704387032,1.3121524941,-0.0183575824|N,1.2550611413,1. 5861000907,0.0246458016|O,0.5971621788,2.6272530448,0.0326202996|O,2.4 847900785,1.5394457471,0.0350420252||Version=x86-Win32-G03RevB.04|Stat e=1-A|HF=-492.1049815|RMSD=5.158e-009|RMSF=1.613e-004|Dipole=-1.528483 4,-1.5717453,0.386323|DipoleDeriv=-0.2556245,-0.0715858,-0.0013,0.3135 945,0.1206089,0.018044,0.01187,0.012366,-0.1484793,0.0879423,0.0293143 ,0.0088003,-0.1401455,0.2098589,-0.0024667,0.0026225,-0.0001184,-0.093 3805,1.5861902,0.0605422,0.0647878,0.0283723,-0.2430092,0.0007184,0.08 49778,0.0041205,0.1556335,0.0284107,0.0657106,-0.0000468,0.0630105,-0. 0640994,0.0002075,-0.000814,0.0013457,0.1139492,-0.1910764,-0.0580712, -0.0047897,0.1760229,-0.1700831,0.0004061,-0.0033208,-0.0001459,-0.122 4272,-0.3331741,0.2987053,-0.0010436,-0.3379603,0.031372,-0.0153773,0. 0117559,-0.0058829,-0.1499927,0.0346425,0.0042511,-0.0013151,-0.005586 1,0.1114345,-0.0001119,-0.0006315,-0.0000672,0.1346092,0.1324229,-0.38 98645,0.0031403,-0.2528542,-0.2338039,-0.0021738,0.0024291,-0.0050731, 0.0897424,-0.0024797,-0.0955723,-0.0011989,-0.0773094,-0.0462306,-0.00 067,0.000074,0.0020777,0.1172842,-1.4223761,-0.0574538,-0.1154202,-0.0 030711,-0.0766612,-0.0065202,-0.5055909,-0.02608,-0.5514159,0.2072355, 0.039338,0.0221854,0.0404513,0.1106404,0.0417404,0.2009572,0.0759528,0 .2790816,0.2105487,-0.035713,0.0220169,-0.0384857,0.105524,-0.0371255, 0.1921326,-0.0583983,0.281397,0.0648242,0.0475033,0.0004453,0.0587563, 0.062132,-0.0014789,0.0019792,-0.0034791,0.1328177,1.4856101,0.217018, 0.009762,0.2699389,1.7446742,0.0162201,0.0121874,0.0202692,0.282749,-0 .5921064,0.0766852,-0.0011707,0.1217273,-1.0547495,-0.0064554,-0.00047 1,-0.0104931,-0.2622947,-1.0409899,-0.1308073,-0.0048531,-0.2164618,-0 .607608,-0.0049568,-0.0101575,-0.006394,-0.2592734|Polar=111.5515775,7 .5153062,103.2411765,0.504987,0.4758891,29.6303213|PolarDeriv=2.540990 3,-1.041488,-1.4591045,0.3501515,0.0648092,-0.171883,-4.9958131,0.9150 614,-3.9470523,-0.1347423,0.1008581,-0.3383581,-0.4896697,-0.2287343,- 0.3015348,-1.2375554,-3.5998655,-0.104102,-2.5029745,4.5707257,7.14483 65,-0.224287,0.0556566,-0.0174495,-1.1095439,0.3606538,1.5025469,-0.07 27927,-0.0623778,-0.0749975,-0.3998137,0.1232275,0.1217516,1.4140206,- 2.3745377,-0.0598667,-12.6733945,-1.5571953,-4.5241729,-0.5999941,-0.0 79523,-0.4641051,-0.959735,3.575402,9.4896286,0.0270397,0.3924432,-0.0 330665,1.0262986,0.2160586,0.4603928,-2.7137223,-0.0645624,0.7038562,2 .4648586,-3.1815666,3.1480994,0.0016725,-0.0050631,0.1933222,-2.053380 6,3.7849281,-8.9801792,-0.0057461,0.0062113,-0.3557155,0.1310466,0.032 4172,0.0707228,0.8714827,-1.6313112,0.021594,6.1944576,-1.0140217,0.33 12137,0.1771873,-0.00069,0.3791131,-3.2362571,-4.0576283,-10.2078837,- 0.0662924,0.0156446,-0.0915883,-0.1944795,-0.0675804,-0.0787739,3.4952 72,-1.1728992,0.1102122,2.3803754,-4.7060346,-7.9756087,0.3184834,-0.1 066041,-0.3132459,4.4809094,-1.9429087,-3.9869423,0.1642459,0.0092793, 0.4640102,-0.4766788,0.1517425,-0.18069,-1.0138725,1.7177655,-0.063223 5,8.652526,-0.6803147,0.8303605,0.0760724,-0.0029002,0.3928354,-0.5980 18,1.4600728,0.6666101,-0.0097594,0.0266716,0.0339249,0.2120123,-0.008 2939,0.0062607,1.2412751,-0.080307,0.0338579,-0.6573753,6.262295,9.009 7711,-0.1635838,0.1344694,0.0865615,8.6595065,9.4540992,20.9576266,0.1 958729,0.146438,0.1318104,-0.3285953,0.0142464,0.0903646,1.7654354,3.2 019134,0.0029223,-2.4432254,-2.9728158,-3.1091378,-0.0116856,-0.068455 ,-0.2147914,-2.06318,-3.4918859,-8.6534158,-0.0636338,-0.173164,-0.307 8537,0.2278095,-0.0417611,-0.0867994,-0.8248601,-1.4571538,-0.1038044, 5.3006393,0.1976495,4.1204126,-2.1371464,-0.1016245,0.2778278,0.306881 9,1.4319941,-1.566694,-0.0988868,-2.0722668,0.0139978,-3.66081,-0.4743 874,-1.641595,-1.4540802,0.0543437,-2.7581679,-6.153031,-2.7370865,-1. 7287212,1.1280542,0.3066148,-0.0754387,-5.588196,-3.6914719,-3.7887493 ,0.9370855,0.9481528,-0.1238843,1.8865447,1.3861911,0.9861444,-1.79016 58,-1.3199154,1.1154428,-5.8323234,2.2146929,-0.9496777,1.0340547,-0.1 942036,-0.0621996,5.5069391,-3.2631601,3.2826294,-0.8488714,0.7996995, 0.0957424,1.7225643,-1.0349629,0.5775815,-1.6594725,1.1294472,1.027026 1,-1.4418078,2.541962,-1.7722933,0.0421547,0.0263555,-0.1749366,2.3797 625,-1.9505423,5.2977208,0.0216631,-0.0678999,0.2981449,0.2707957,0.05 01226,0.0565273,-0.806313,1.1654855,-0.0605557,-8.2233826,-7.4554592,- 9.1409579,-0.1591818,-0.1096565,-0.1905832,-6.8844676,-9.7605245,-23.3 450938,-0.2254442,-0.2823178,-0.3243317,0.0148101,-0.2755685,-0.371294 4,-0.6972503,-1.0528983,-0.0328846,-4.0095061,-0.1192971,-7.9298945,-0 .003898,-0.1139665,0.0663116,4.2919831,3.3180717,21.6595909,0.1313625, 0.1805416,0.3689098,0.0024669,0.0282673,0.098954,-1.0124686,4.2916538, 0.0852288,16.4031734,9.6779543,14.0048747,0.1719461,0.1947809,0.288661 5,1.8626088,3.8578387,1.619657,0.0488994,0.0320864,0.2432551,0.0556984 ,0.1290154,0.1919877,4.4222749,1.1928415,0.0824645|HyperPolar=255.0205 632,56.0720308,168.7788331,270.9627936,35.5849913,3.2989105,11.5190806 ,-3.2767269,-0.9147784,1.4436306|PG=C01 [X(C6H6N2O2)]|NImag=0||0.71946 103,0.03619602,0.69828736,0.01036956,0.00362488,0.12255942,-0.35284164 ,-0.02988449,-0.00527499,0.69471053,0.03359499,-0.12903434,-0.00020740 ,-0.02877126,0.72984811,-0.00391890,-0.00038540,-0.05375513,0.00789622 ,0.00173380,0.13040393,-0.16403554,0.10229257,-0.00006730,-0.02751190, 0.03275004,0.00030354,0.72388772,0.03518534,-0.26838218,-0.00002341,0. 07777325,0.03907227,0.00078180,0.00491769,0.69044452,-0.00105362,-0.00 088280,-0.06574402,-0.00040467,0.00136172,0.00213622,0.00065222,0.0017 3050,0.15917714,-0.01105186,0.02908730,-0.00013405,-0.12678236,0.11953 391,-0.00080154,-0.00527940,-0.00174210,-0.00036962,0.13094283,-0.0018 6829,0.00369557,-0.00002368,0.11987173,-0.27519669,0.00097326,-0.00107 566,0.00140401,-0.00011995,-0.12842645,0.29072231,-0.00015684,0.000310 32,0.00247034,-0.00082323,0.00103125,-0.03640943,-0.00011825,-0.000014 62,0.00731640,0.00103093,-0.00098688,0.02590891,-0.03007459,-0.0273714 1,-0.00057508,-0.18492550,-0.12769203,-0.00227752,0.00698270,0.0017088 8,0.00095551,0.01239004,0.01480456,0.00016048,0.77257380,-0.07313125,0 .03168130,-0.00013970,-0.06155793,-0.28471107,-0.00188237,-0.00035377, -0.07004464,-0.00017179,-0.01597895,-0.01937768,-0.00036337,0.00770130 ,0.66803946,-0.00086074,-0.00034238,0.00657896,-0.00210598,-0.00263583 ,-0.05879611,0.00000921,-0.00025464,-0.00395605,0.00007338,0.00013220, 0.00270375,0.00904514,0.00258927,0.12382130,0.05637858,-0.01767096,0.0 0021150,-0.04501407,-0.02926956,-0.00062837,-0.17005850,-0.04227999,-0 .00142194,-0.00079759,-0.00067887,-0.00001139,-0.02734378,0.06786471,- 0.00018245,0.71906846,0.01512131,-0.04643830,-0.00018018,-0.01931818,- 0.01528705,-0.00029581,-0.10841957,-0.27541336,-0.00094551,-0.00067870 ,0.00031116,-0.00004637,0.02540777,0.02590283,0.00053129,-0.03267148,0 .72707355,0.00041166,-0.00050604,0.00640312,-0.00004629,-0.00008279,-0 .00399383,-0.00114967,-0.00200094,-0.06444519,0.00001812,0.00001159,-0 .00052400,-0.00018074,0.00001154,0.01027666,0.00943318,0.00272638,0.12 050897,0.00082706,-0.00213013,-0.00008306,-0.00852781,0.00148678,-0.00 013859,0.00009940,-0.00025107,-0.00006268,0.00078723,-0.00005913,0.000 06677,-0.35442970,-0.00071363,-0.00457701,0.00092921,0.00254825,-0.000 04700,0.37479357,-0.00157345,-0.00445065,-0.00007473,-0.02792975,0.004 93929,-0.00036078,-0.00025747,-0.00126881,-0.00003627,0.00056108,0.001 11429,0.00002385,-0.00288297,-0.05737258,-0.00017992,0.00134304,-0.005 22339,-0.00003449,0.00379813,0.05576924,-0.00007363,-0.00004360,0.0067 0373,-0.00024684,0.00006046,0.00187322,0.00000624,-0.00000821,-0.00090 013,0.00007487,0.00001220,-0.00399170,-0.00461949,-0.00015134,-0.03248 472,0.00003453,-0.00002913,0.00429530,0.00498211,0.00019798,0.02452844 ,-0.04361669,0.02108107,0.00015455,0.05472359,0.02101745,0.00078383,-0 .02619055,-0.07776954,-0.00086734,-0.00140978,-0.00420583,-0.00015208, -0.19332037,0.07732640,-0.00160031,-0.34361831,0.05155764,-0.00464584, -0.01225633,0.02764609,-0.00013836,0.72011109,0.02791876,-0.01763373,0 .00026311,-0.03131713,-0.06094110,-0.00067862,-0.02937861,0.03031850,- 0.00097186,-0.00262431,-0.00245141,-0.00006698,0.13398359,-0.25623746, 0.00094217,-0.00063105,-0.11809034,-0.00013489,-0.00016538,0.00587094, 0.00000274,-0.10163564,0.60101678,-0.00027162,0.00023064,-0.00472503,0 .00037182,-0.00020011,0.00528606,-0.00002339,-0.00045184,-0.00019584,- 0.00012606,-0.00008909,0.00678298,-0.00113022,0.00035544,-0.06162886,- 0.00384623,-0.00014204,-0.05589620,-0.00020179,0.00042891,0.00299377,0 .00732355,0.00159986,0.14002705,-0.12856881,-0.11845057,-0.00220090,-0 .01125283,-0.02967683,-0.00046752,0.00993226,0.01427042,0.00009479,0.0 0110352,0.00027728,0.00010462,-0.00541444,0.00149153,-0.00016243,-0.00 122498,0.00310459,-0.00011138,-0.00041622,-0.00133729,-0.00001451,-0.0 0103296,0.00099749,-0.00002522,0.13417490,-0.11834975,-0.26859056,-0.0 0393227,0.00173426,0.00401578,0.00003667,-0.01764917,-0.01932350,-0.00 036812,-0.00026550,0.00086387,0.00004700,0.00058538,0.00177092,-0.0001 1705,0.00388051,-0.00334921,0.00003662,0.00017485,0.00007502,0.0000122 5,0.00141257,0.00016856,0.00002675,0.12881189,0.28389082,-0.00272078,- 0.00428878,-0.03419543,-0.00013021,-0.00029365,0.00195318,0.00006940,0 .00037057,0.00414825,0.00008199,0.00002118,-0.00400947,-0.00008830,0.0 0006045,0.00708475,-0.00014537,-0.00002825,0.00524124,-0.00000214,-0.0 0000122,0.00027715,0.00007138,-0.00005967,0.00039215,0.00256309,0.0045 1328,0.02344387,-0.03840497,0.01403305,-0.00206658,0.00686241,-0.00054 349,0.00040833,-0.31811920,0.00059894,-0.02159779,-0.00020141,0.000277 74,-0.00010918,-0.00741781,-0.00111883,0.00009817,-0.03788492,-0.01434 936,-0.00216919,0.00038969,0.00013619,-0.00012570,0.00434733,0.0007373 8,0.00046814,0.00210666,-0.00101530,-0.00034511,0.65899884,0.04683626, 0.00149837,0.00177643,-0.00588914,-0.00972612,0.00088513,0.00206874,-0 .12233410,0.00069899,0.00166438,0.00004908,0.00002958,-0.00053686,0.00 696050,0.00003169,-0.04763924,0.00095992,-0.00166832,0.00002828,0.0003 4749,-0.00004764,0.00694769,-0.00799252,-0.00099158,0.00052977,0.00172 622,-0.00084883,-0.00062655,0.78898337,-0.00277649,0.00433106,0.007272 89,0.00237002,-0.00125796,0.00435318,0.02602464,0.00066875,-0.03963957 ,0.00024977,0.00011898,0.00017457,-0.00275088,-0.00021661,-0.00094199, -0.00289567,-0.00476112,0.00746016,0.00018547,0.00007794,-0.00031549,0 .00180431,0.00106868,0.00477418,-0.00012690,0.00034968,-0.00263565,-0. 15162059,-0.00655088,0.12776924,0.00268460,-0.00215883,-0.00071912,-0. 00062678,-0.00004899,-0.00063066,-0.01770178,-0.03440204,0.01250929,0. 00006293,-0.00001924,0.00001815,0.00039930,0.00039625,0.00013816,-0.00 591010,0.00272566,0.00067446,0.00000442,0.00008834,0.00002864,0.000457 80,-0.00158339,-0.00049993,-0.00017579,0.00158558,0.00053273,-0.137839 74,-0.13160698,0.06707128,0.14866556,0.00347538,0.00144572,-0.00032435 ,-0.00083492,-0.00041046,-0.00089807,-0.00235937,0.00315967,-0.0011176 0,0.00003901,-0.00002989,0.00003475,0.00063727,0.00026212,-0.00005378, 0.00133450,0.00161911,0.00056440,-0.00007605,-0.00003995,0.00020345,-0 .00030826,-0.00014152,-0.00006096,-0.00028622,-0.00053842,0.00066298,- 0.13449509,-0.32605656,0.10235933,0.14928519,0.34027432,0.00094955,-0. 00064869,-0.00029936,-0.00000607,0.00026705,-0.00068616,-0.01311525,-0 .00661828,-0.00463499,0.00000948,-0.00003253,0.00001260,0.00083464,-0. 00060420,0.00000766,0.00019066,0.00148565,0.00185177,-0.00006430,-0.00 004525,0.00000632,-0.00147836,-0.00032079,0.00176549,0.00034659,-0.000 50593,0.00026275,0.09148436,0.13545954,-0.05543736,-0.07087510,-0.1153 8696,0.05710316,-0.00597186,-0.00301736,0.00054251,0.00021102,0.002113 31,-0.00040872,-0.01740320,0.03514988,0.01188770,-0.00050588,-0.000072 28,-0.00003375,0.00053187,-0.00059328,0.00010433,0.00284607,0.00203800 ,-0.00068161,0.00001128,-0.00010461,0.00003153,-0.00080442,0.00012056, -0.00059064,0.00013133,0.00015241,0.00008889,-0.13462534,0.13059752,0. 06226462,0.01052238,-0.01658873,-0.00808281,0.14510006,-0.00136883,0.0 0161874,-0.00055114,0.00033118,0.00001537,0.00006836,0.00212066,0.0030 5791,0.00069852,0.00000714,0.00005020,0.00000453,-0.00052306,0.0000099 3,0.00004689,-0.00313930,0.00134289,0.00030681,0.00006098,-0.00001008, -0.00017611,0.00038214,-0.00038288,0.00089747,-0.00014763,0.00031767,- 0.00013347,0.13443966,-0.33544913,-0.09621514,0.01586762,-0.01989384,- 0.01311989,-0.14837134,0.34953269,0.00026263,-0.00138311,0.00201508,-0 .00162982,0.00016545,0.00180415,-0.01255091,0.00642892,-0.00463960,-0. 00010989,-0.00002140,-0.00017705,0.00074775,0.00078980,0.00000637,0.00 075380,0.00083746,-0.00035269,-0.00005258,-0.00000034,-0.00013908,0.00 026730,-0.00012564,-0.00055872,-0.00001450,-0.00008692,-0.00060976,0.0 8592099,-0.12951714,-0.05024833,-0.00831133,0.01386983,0.00083807,-0.0 6561960,0.10885528,0.05178473,-0.00167305,-0.00313477,-0.00012854,-0.0 0066539,-0.00069489,-0.00002397,0.01117333,-0.01521695,-0.00004615,0.0 0006423,0.00007126,0.00001766,-0.00573708,-0.00206163,-0.00013552,-0.1 2222788,0.11915436,-0.00058338,-0.00046578,0.00167826,-0.00001571,-0.0 0972137,0.02951930,-0.00018530,0.00056343,-0.00082223,-0.00000861,0.00 191991,-0.00031467,-0.00019762,0.00011951,0.00015917,0.00001523,-0.000 25081,0.00028374,0.00036835,0.12485294,-0.00315742,-0.00256653,-0.0000 9957,-0.00134514,-0.00011888,-0.00003129,0.01388761,-0.01726858,0.0000 5755,0.00004364,-0.00002532,0.00001159,-0.00106074,0.00171278,0.000041 65,0.12122083,-0.28302489,0.00115946,-0.00017031,0.00030651,-0.0000253 3,0.00234348,0.00338836,0.00003134,0.00064045,-0.00079640,0.00001392,0 .00138909,0.00176076,-0.00008230,-0.00008166,0.00028449,0.00005922,-0. 00157534,-0.00031335,0.00030855,-0.12946616,0.30086254,-0.00013584,-0. 00005381,0.00563724,0.00006274,0.00005433,-0.00052304,-0.00002101,-0.0 0059868,0.00468087,0.00001129,-0.00000082,-0.00069759,-0.00005606,-0.0 0007754,0.00451251,-0.00092308,0.00150284,-0.03361366,-0.00002054,0.00 000127,0.00139805,-0.00013072,0.00024150,0.00334594,-0.00000333,-0.000 00762,-0.00034669,-0.00030021,0.00081368,-0.00303649,0.00014076,0.0001 4478,-0.00066051,0.00050983,-0.00065907,0.00032484,0.00077790,-0.00138 297,0.02346011,-0.00305839,0.00156483,-0.00004216,0.00082450,0.0086380 3,-0.00010360,-0.00841039,0.00368181,-0.00034347,0.00084961,0.00174379 ,0.00000330,0.02092878,-0.00494215,0.00025807,-0.02058948,-0.03543165, -0.00051400,-0.00387406,0.00336871,0.00005672,-0.10956866,-0.00583284, -0.00048334,-0.00032045,0.00026505,0.00002364,0.00085630,-0.00135463,0 .00064981,-0.00060254,-0.00003634,-0.00031478,-0.00031297,-0.00019408, -0.00006679,-0.00123387,0.00063657,0.00002536,0.90334648,0.00252881,-0 .00143934,-0.00021276,0.00828970,-0.00171795,0.00005026,-0.00099880,0. 00831242,-0.00021121,-0.00087606,-0.00014399,-0.00002442,-0.01326889,- 0.04153936,-0.00048681,-0.02744263,-0.00147557,-0.00044492,-0.00067623 ,0.00126556,0.00005695,-0.00640646,-0.11729933,-0.00031610,0.00036013, -0.00012623,0.00002098,0.00493960,-0.00041726,0.00157462,-0.00010399,- 0.00010712,-0.00034212,-0.00001032,0.00057429,-0.00071968,0.00509473,- 0.00148719,0.00011375,-0.14014149,0.73504164,0.00001965,0.00006006,-0. 00132676,-0.00010192,0.00002218,0.00800006,-0.00003413,0.00002688,0.00 831010,-0.00000391,0.00002669,0.00086481,0.00021283,-0.00009499,-0.001 72936,-0.00052419,-0.00045249,-0.00169261,0.00001901,0.00004930,-0.004 69201,-0.00066163,-0.00046069,-0.07849918,0.00001843,0.00000411,-0.001 08937,-0.00003527,-0.00009453,0.00062762,-0.00012170,0.00003800,-0.000 05329,-0.00000929,-0.00003906,0.00002460,0.00017771,0.00001466,-0.0049 0060,0.00441287,0.00486249,0.22569047,0.00011659,-0.00125234,-0.000050 43,0.00151930,-0.00102539,0.00004078,0.00254045,0.00116760,0.00008234, -0.00014216,-0.00024626,0.00000352,-0.00166069,-0.00204615,-0.00009244 ,-0.00887708,-0.00546094,-0.00027477,0.00060075,-0.00155307,0.00000754 ,0.01645400,0.00318267,0.00004091,0.00024878,-0.00030982,-0.00000285,0 .00014725,-0.00033793,-0.00001745,0.00001170,0.00001609,0.00006282,0.0 0027751,0.00017671,-0.00007450,0.00160925,-0.00418151,0.00001426,-0.23 001028,0.17195238,0.00084516,0.29106220,0.00067513,-0.00003813,0.00008 420,-0.00066508,-0.00305712,0.00001486,0.00269146,-0.00100986,0.000167 65,-0.00044381,-0.00088820,0.00000332,-0.00924719,0.00039207,-0.000184 94,0.00450317,-0.00277369,0.00010502,0.00013375,0.00115096,-0.00001471 ,0.01904601,-0.06526631,-0.00085059,-0.00025309,-0.00007477,-0.0000102 8,-0.00240514,0.00008069,-0.00087394,0.00012454,0.00007662,0.00022217, 0.00008015,-0.00027339,0.00034017,-0.00324420,-0.00280021,-0.00006895, 0.17867070,-0.44752439,-0.00326376,-0.24466011,0.51520024,-0.00001774, -0.00001848,0.00022136,0.00004728,-0.00003621,-0.00109264,0.00006423,0 .00001372,-0.00075671,-0.00000362,-0.00001478,-0.00042759,-0.00019156, -0.00007730,0.00315013,-0.00005495,-0.00008308,0.00168959,0.00000022,0 .00000331,0.00047821,0.00026429,-0.00099952,0.01808129,-0.00000007,-0. 00000798,0.00008378,0.00000638,-0.00003481,0.00010970,0.00000391,-0.00 001594,0.00001284,-0.00002617,0.00002402,-0.00010518,-0.00001627,-0.00 007528,-0.00016021,0.00083388,-0.00323224,-0.07491576,-0.00079769,0.00 409556,0.02781453,-0.00017045,0.00081603,0.00006408,-0.00070309,-0.001 41209,-0.00003330,0.00009460,-0.00279211,-0.00001457,-0.00002995,-0.00 039437,-0.00000072,-0.00348252,0.00771736,-0.00000959,0.00432436,-0.00 532769,-0.00013356,0.00152729,-0.00298125,0.00001207,-0.05455434,-0.02 329140,-0.00082067,0.00014559,-0.00019072,0.00001227,-0.00113502,-0.00 036664,-0.00023433,-0.00007146,0.00003836,0.00004335,0.00024297,0.0000 7442,0.00010911,0.00167264,0.00087662,0.00004867,-0.54882459,-0.003240 48,-0.00421361,-0.07389755,0.05499372,-0.00011211,0.67486153,-0.002083 02,0.00034671,0.00002059,-0.00048710,0.00230995,-0.00001180,-0.0002363 5,-0.00072425,0.00011018,0.00009944,-0.00009729,0.00000645,-0.00224560 ,-0.00744913,-0.00005980,0.00127631,-0.00613365,-0.00004941,-0.0039891 0,-0.00247384,-0.00004997,-0.03843482,0.00567346,-0.00046811,-0.000331 91,-0.00002977,0.00000077,-0.00199789,-0.00039072,-0.00059111,-0.00006 807,0.00009572,0.00013100,0.00008142,-0.00019700,0.00025877,-0.0010053 0,0.00008591,-0.00002269,-0.01063630,-0.13191618,-0.00069882,0.0845780 7,0.00680550,0.00045900,-0.02451978,0.13409457,-0.00002685,-0.00000388 ,0.00018358,0.00002193,0.00001771,-0.00055366,-0.00004956,-0.00005053, -0.00085687,-0.00000113,-0.00000698,0.00000248,-0.00008651,-0.00002728 ,0.00139501,0.00000997,-0.00011963,0.00279137,-0.00000389,-0.00004958, -0.00003105,-0.00099458,-0.00029939,0.01805492,-0.00000076,-0.00000047 ,-0.00000076,-0.00001674,0.00005869,-0.00028664,0.00004047,-0.00001988 ,-0.00008900,0.00002319,-0.00000799,0.00003258,-0.00001577,-0.00000120 ,0.00057924,-0.00439550,-0.00068879,-0.07461870,0.00021279,0.00023422, 0.02581666,0.00528293,0.00096496,0.02758086||0.00035604,-0.00008188,0. 00001535,-0.00017345,-0.00020332,-0.00001355,-0.00054321,0.00000083,-0 .00003553,0.00001501,-0.00000567,0.00000766,0.00023964,0.00024937,0.00 002484,0.00036692,0.00027661,-0.00000306,0.00000217,-0.00000715,-0.000 00790,-0.00023193,-0.00031188,0.00004941,-0.00001736,-0.00002721,-0.00 001883,0.00012809,-0.00000541,0.00015649,-0.00003701,-0.00000754,-0.00 005269,-0.00004693,0.00000310,-0.00005626,-0.00002007,0.00004894,0.000 00003,0.00008117,0.00010678,-0.00021222,-0.00026173,0.00012967,0.00007 387,0.00014266,-0.00016524,0.00007239|||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 2 hours 36 minutes 51.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 03:16:40 2010.