Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3872. 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 14-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; --------------- N-Acetylglycine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.67716 -0.98304 -0.17912 C -0.62644 -0.74088 -0.74038 C -1.56663 0.05719 0.16482 O -1.25772 0.61803 1.18867 H -0.5472 -0.20221 -1.69148 H -1.10544 -1.69605 -0.97953 H 0.76271 -1.75613 0.47022 O -2.81828 0.07476 -0.35217 H -3.36132 0.61422 0.25349 C 1.69541 -0.05823 -0.02522 O 2.65867 -0.31402 0.67888 C 1.56509 1.24334 -0.7982 H 2.49466 1.79982 -0.6752 H 0.73616 1.84248 -0.4054 H 1.38814 1.07109 -1.86633 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 7 0 0.677159 -0.983037 -0.179122 2 6 0 -0.626439 -0.740876 -0.740375 3 6 0 -1.566627 0.057192 0.164817 4 8 0 -1.257716 0.618028 1.188672 5 1 0 -0.547198 -0.202207 -1.691475 6 1 0 -1.105436 -1.696050 -0.979527 7 1 0 0.762707 -1.756126 0.470215 8 8 0 -2.818279 0.074759 -0.352174 9 1 0 -3.361318 0.614222 0.253488 10 6 0 1.695408 -0.058234 -0.025218 11 8 0 2.658669 -0.314020 0.678877 12 6 0 1.565092 1.243341 -0.798199 13 1 0 2.494663 1.799823 -0.675195 14 1 0 0.736155 1.842483 -0.405400 15 1 0 1.388140 1.071090 -1.866331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.439797 0.000000 3 C 2.496987 1.529784 0.000000 4 O 2.859722 2.442612 1.207577 0.000000 5 H 2.096654 1.095917 2.133622 3.077802 0.000000 6 H 2.080067 1.094984 2.143847 3.174781 1.746444 7 H 1.013224 2.103803 2.967691 3.199203 2.967056 8 O 3.656086 2.370680 1.354334 2.259359 2.651084 9 H 4.364365 3.209925 1.881239 2.302113 3.516918 10 C 1.384116 2.523573 3.269604 3.263710 2.797574 11 O 2.260559 3.603945 4.272608 4.057915 3.988565 12 C 2.475569 2.956902 3.484539 3.508122 2.710963 13 H 3.360613 4.025007 4.498495 4.353273 3.780723 14 H 2.835180 2.939832 2.969043 2.831232 2.735277 15 H 2.751655 2.934199 3.726151 4.066800 2.323229 6 7 8 9 10 6 H 0.000000 7 H 2.365443 0.000000 8 O 2.542276 4.105110 0.000000 9 H 3.456398 4.761628 0.976083 0.000000 10 C 3.381993 1.999556 4.527467 5.108850 0.000000 11 O 4.339216 2.391209 5.586696 6.105967 1.220266 12 C 3.975502 3.354027 4.558340 5.076549 1.519401 13 H 5.027371 4.117816 5.595314 6.046537 2.124536 14 H 4.030173 3.703700 3.970099 4.328053 2.162737 15 H 3.829022 3.720721 4.580317 5.221083 2.181624 11 12 13 14 15 11 O 0.000000 12 C 2.408949 0.000000 13 H 2.515699 1.090369 0.000000 14 H 3.085810 1.095627 1.779595 0.000000 15 H 3.163994 1.096307 1.781642 1.776077 0.000000 Stoichiometry C4H7NO3 Framework group C1[X(C4H7NO3)] Deg. of freedom 39 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 7 0 0.674355 -0.996435 -0.140107 2 6 0 -0.629243 -0.754274 -0.701360 3 6 0 -1.569431 0.043795 0.203832 4 8 0 -1.260520 0.604630 1.227687 5 1 0 -0.550002 -0.215605 -1.652460 6 1 0 -1.108240 -1.709448 -0.940512 7 1 0 0.759903 -1.769524 0.509230 8 8 0 -2.821083 0.061362 -0.313159 9 1 0 -3.364122 0.600825 0.292503 10 6 0 1.692604 -0.071632 0.013797 11 8 0 2.655865 -0.327418 0.717892 12 6 0 1.562288 1.229943 -0.759184 13 1 0 2.491860 1.786425 -0.636180 14 1 0 0.733352 1.829085 -0.366385 15 1 0 1.385336 1.057692 -1.827316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3604042 1.1320025 1.1131817 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.274346941020 -1.882988547976 -0.264763889925 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 N1 Shell 2 SP 3 bf 2 - 5 1.274346941020 -1.882988547976 -0.264763889925 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 N1 Shell 3 SP 1 bf 6 - 9 1.274346941020 -1.882988547976 -0.264763889925 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.274346941020 -1.882988547976 -0.264763889925 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.189096238912 -1.425370422648 -1.325378351766 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 -1.189096238912 -1.425370422648 -1.325378351766 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 -1.189096238912 -1.425370422648 -1.325378351766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.189096238912 -1.425370422648 -1.325378351766 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.965793978413 0.082759645396 0.385186626850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.965793978413 0.082759645396 0.385186626850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.965793978413 0.082759645396 0.385186626850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.965793978413 0.082759645396 0.385186626850 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -2.382036721968 1.142586054707 2.319992177696 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 O4 Shell 14 SP 3 bf 47 - 50 -2.382036721968 1.142586054707 2.319992177696 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 O4 Shell 15 SP 1 bf 51 - 54 -2.382036721968 1.142586054707 2.319992177696 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -2.382036721968 1.142586054707 2.319992177696 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.039352386281 -0.407433545238 -3.122696877739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.039352386281 -0.407433545238 -3.122696877739 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.094269501461 -3.230387635933 -1.777310136146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.094269501461 -3.230387635933 -1.777310136146 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.436009140397 -3.343915045295 0.962305208697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.436009140397 -3.343915045295 0.962305208697 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -5.331073471299 0.115956613224 -0.591784776852 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 24 SP 3 bf 68 - 71 -5.331073471299 0.115956613224 -0.591784776852 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 25 SP 1 bf 72 - 75 -5.331073471299 0.115956613224 -0.591784776852 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -5.331073471299 0.115956613224 -0.591784776852 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -6.357268397190 1.135394007180 0.552750532871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -6.357268397190 1.135394007180 0.552750532871 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.198558797128 -0.135364271227 0.026072520990 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 C10 Shell 30 SP 3 bf 85 - 88 3.198558797128 -0.135364271227 0.026072520990 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 C10 Shell 31 SP 1 bf 89 - 92 3.198558797128 -0.135364271227 0.026072520990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.198558797128 -0.135364271227 0.026072520990 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 5.018858252199 -0.618729874659 1.356619243254 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 O11 Shell 34 SP 3 bf 100 - 103 5.018858252199 -0.618729874659 1.356619243254 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 O11 Shell 35 SP 1 bf 104 - 107 5.018858252199 -0.618729874659 1.356619243254 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 5.018858252199 -0.618729874659 1.356619243254 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.952297401030 2.324256037028 -1.434649875734 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 C12 Shell 38 SP 3 bf 115 - 118 2.952297401030 2.324256037028 -1.434649875734 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 C12 Shell 39 SP 1 bf 119 - 122 2.952297401030 2.324256037028 -1.434649875734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.952297401030 2.324256037028 -1.434649875734 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 4.708932079236 3.375854504949 -1.202206002357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 4.708932079236 3.375854504949 -1.202206002357 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 1.385833559999 3.456470430926 -0.692367340056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 1.385833559999 3.456470430926 -0.692367340056 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 2.617906561698 1.998748841775 -3.453126830612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 2.617906561698 1.998748841775 -3.453126830612 0.1612777588D+00 0.1000000000D+01 There are 134 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 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) 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) 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) = -437.084220920 A.U. after 15 cycles Convg = 0.4025D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 33 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 55.17 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21511 -19.15905 -19.10882 -14.36243 -10.33797 Alpha occ. eigenvalues -- -10.28825 -10.25657 -10.19026 -1.12346 -1.03574 Alpha occ. eigenvalues -- -1.02889 -0.92745 -0.75969 -0.73692 -0.63535 Alpha occ. eigenvalues -- -0.58226 -0.51895 -0.50931 -0.49281 -0.48612 Alpha occ. eigenvalues -- -0.45983 -0.44094 -0.41431 -0.40775 -0.39814 Alpha occ. eigenvalues -- -0.39304 -0.36182 -0.33715 -0.29814 -0.25833 Alpha occ. eigenvalues -- -0.24541 Alpha virt. eigenvalues -- -0.00818 0.02675 0.06028 0.07488 0.09741 Alpha virt. eigenvalues -- 0.14038 0.15474 0.16150 0.18479 0.18739 Alpha virt. eigenvalues -- 0.22996 0.23636 0.28687 0.32565 0.35241 Alpha virt. eigenvalues -- 0.36948 0.48076 0.49925 0.53022 0.54543 Alpha virt. eigenvalues -- 0.57712 0.59204 0.62045 0.64663 0.64843 Alpha virt. eigenvalues -- 0.67237 0.68941 0.71615 0.75381 0.75810 Alpha virt. eigenvalues -- 0.77964 0.82662 0.84767 0.85321 0.87405 Alpha virt. eigenvalues -- 0.88056 0.89940 0.91197 0.92314 0.93892 Alpha virt. eigenvalues -- 0.94573 0.96613 1.00916 1.02883 1.06854 Alpha virt. eigenvalues -- 1.08737 1.10804 1.13733 1.23298 1.31492 Alpha virt. eigenvalues -- 1.34681 1.37077 1.38279 1.41679 1.49552 Alpha virt. eigenvalues -- 1.51398 1.55801 1.60710 1.67693 1.69644 Alpha virt. eigenvalues -- 1.70217 1.75277 1.77342 1.80185 1.81087 Alpha virt. eigenvalues -- 1.81645 1.82591 1.90138 1.91299 1.95219 Alpha virt. eigenvalues -- 1.97587 1.99708 2.00499 2.06631 2.09927 Alpha virt. eigenvalues -- 2.15256 2.18509 2.25871 2.28135 2.32713 Alpha virt. eigenvalues -- 2.38609 2.43023 2.43710 2.47579 2.57517 Alpha virt. eigenvalues -- 2.59821 2.63519 2.65496 2.70148 2.81752 Alpha virt. eigenvalues -- 2.89092 2.97848 2.98496 3.08205 3.11838 Alpha virt. eigenvalues -- 3.74767 3.96282 4.00136 4.09161 4.19725 Alpha virt. eigenvalues -- 4.23550 4.46800 4.51149 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21511 -19.15905 -19.10882 -14.36243 -10.33797 1 1 N 1S 0.00004 0.00002 0.00000 0.99262 -0.00005 2 2S 0.00015 0.00002 0.00007 0.03488 -0.00017 3 2PX -0.00004 -0.00001 -0.00004 -0.00028 0.00005 4 2PY 0.00002 0.00002 0.00004 0.00011 -0.00004 5 2PZ 0.00001 -0.00002 -0.00006 0.00026 0.00001 6 3S -0.00084 -0.00043 -0.00035 0.00421 0.00062 7 3PX 0.00054 0.00041 0.00039 0.00031 -0.00014 8 3PY -0.00013 0.00004 -0.00063 -0.00012 0.00001 9 3PZ 0.00003 0.00043 0.00063 -0.00004 -0.00028 10 4XX 0.00004 0.00004 -0.00009 -0.00851 -0.00009 11 4YY 0.00009 0.00007 0.00002 -0.00841 -0.00016 12 4ZZ 0.00012 0.00004 0.00001 -0.00839 -0.00007 13 4XY 0.00004 -0.00001 0.00000 -0.00002 -0.00004 14 4XZ 0.00000 -0.00005 -0.00006 -0.00003 0.00003 15 4YZ 0.00000 0.00001 -0.00001 -0.00002 0.00004 16 2 C 1S 0.00000 0.00001 0.00004 -0.00001 0.00115 17 2S 0.00006 0.00004 0.00012 0.00005 -0.00027 18 2PX -0.00004 0.00000 0.00012 0.00028 0.00010 19 2PY 0.00002 0.00001 0.00001 -0.00007 -0.00011 20 2PZ -0.00001 0.00002 0.00003 0.00011 -0.00020 21 3S 0.00094 -0.00066 -0.00020 0.00028 0.00499 22 3PX 0.00018 0.00136 0.00000 -0.00028 -0.00217 23 3PY -0.00014 -0.00030 -0.00030 0.00018 0.00144 24 3PZ 0.00026 0.00012 -0.00005 0.00024 0.00167 25 4XX -0.00001 0.00003 0.00010 0.00013 -0.00031 26 4YY -0.00002 0.00000 0.00006 -0.00004 -0.00023 27 4ZZ -0.00002 0.00002 0.00006 0.00000 -0.00027 28 4XY 0.00001 -0.00001 -0.00003 -0.00006 0.00010 29 4XZ 0.00003 0.00003 0.00001 0.00007 0.00009 30 4YZ -0.00003 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00002 -0.00002 0.00000 0.00001 0.99293 32 2S 0.00043 0.00038 0.00000 0.00011 0.04834 33 2PX -0.00031 -0.00004 0.00001 -0.00001 -0.00074 34 2PY 0.00001 -0.00005 0.00001 0.00001 0.00042 35 2PZ -0.00012 -0.00008 0.00001 0.00002 0.00029 36 3S -0.00190 -0.00282 0.00026 -0.00039 -0.00743 37 3PX 0.00178 -0.00098 0.00003 -0.00020 -0.00217 38 3PY 0.00054 -0.00211 -0.00001 0.00021 0.00305 39 3PZ 0.00153 -0.00383 -0.00010 0.00024 0.00410 40 4XX 0.00001 -0.00011 0.00002 -0.00005 -0.00875 41 4YY 0.00001 -0.00027 -0.00001 0.00000 -0.00926 42 4ZZ 0.00008 -0.00073 0.00000 0.00001 -0.00857 43 4XY 0.00003 -0.00013 0.00000 0.00003 0.00006 44 4XZ 0.00005 -0.00023 0.00001 0.00001 0.00049 45 4YZ 0.00004 -0.00042 -0.00001 -0.00001 0.00059 46 4 O 1S -0.00004 0.99269 0.00000 0.00002 -0.00010 47 2S 0.00024 0.02548 0.00002 0.00006 0.00062 48 2PX 0.00006 -0.00035 0.00000 0.00001 -0.00007 49 2PY -0.00002 -0.00055 0.00001 -0.00001 0.00003 50 2PZ 0.00000 -0.00102 -0.00001 -0.00001 0.00001 51 3S -0.00136 0.01541 -0.00006 -0.00028 -0.00442 52 3PX -0.00021 -0.00052 -0.00002 0.00002 0.00136 53 3PY 0.00027 -0.00094 -0.00002 0.00003 0.00079 54 3PZ 0.00036 -0.00171 0.00005 0.00006 0.00185 55 4XX 0.00009 -0.00826 0.00001 0.00004 0.00030 56 4YY 0.00013 -0.00818 0.00001 0.00005 0.00042 57 4ZZ 0.00006 -0.00785 0.00000 0.00004 0.00010 58 4XY -0.00001 0.00009 0.00000 0.00001 -0.00011 59 4XZ -0.00005 0.00016 0.00001 0.00000 -0.00028 60 4YZ -0.00006 0.00030 0.00000 -0.00001 -0.00024 61 5 H 1S 0.00003 0.00002 0.00003 -0.00003 -0.00021 62 2S 0.00007 -0.00001 0.00011 0.00002 0.00042 63 6 H 1S 0.00004 0.00004 -0.00001 -0.00002 -0.00020 64 2S -0.00016 0.00004 -0.00012 -0.00002 0.00022 65 7 H 1S 0.00003 -0.00004 -0.00010 0.00031 -0.00001 66 2S 0.00000 -0.00003 -0.00027 -0.00058 0.00000 67 8 O 1S 0.99272 0.00011 0.00001 0.00000 -0.00003 68 2S 0.02583 0.00012 0.00002 -0.00001 0.00033 69 2PX 0.00017 0.00003 0.00000 0.00000 -0.00012 70 2PY 0.00048 -0.00004 0.00000 0.00000 0.00005 71 2PZ 0.00082 -0.00005 0.00000 0.00000 0.00004 72 3S 0.01290 -0.00082 -0.00011 0.00004 -0.00091 73 3PX 0.00096 -0.00035 -0.00005 0.00002 -0.00086 74 3PY -0.00021 0.00031 0.00000 -0.00002 -0.00056 75 3PZ 0.00011 0.00035 0.00000 -0.00002 -0.00131 76 4XX -0.00811 0.00008 0.00000 0.00001 -0.00051 77 4YY -0.00816 0.00005 0.00001 0.00000 0.00034 78 4ZZ -0.00819 0.00003 0.00001 -0.00001 0.00004 79 4XY -0.00001 -0.00003 0.00000 0.00000 0.00003 80 4XZ 0.00000 -0.00002 -0.00001 0.00000 -0.00044 81 4YZ -0.00003 0.00000 0.00000 0.00000 -0.00015 82 9 H 1S 0.00043 -0.00005 0.00000 0.00000 0.00027 83 2S -0.00104 -0.00004 0.00000 -0.00003 0.00005 84 10 C 1S 0.00001 0.00001 -0.00002 0.00003 -0.00002 85 2S 0.00002 0.00002 0.00040 0.00017 0.00000 86 2PX -0.00002 -0.00004 -0.00002 -0.00022 0.00003 87 2PY 0.00000 0.00001 -0.00003 -0.00024 0.00000 88 2PZ 0.00001 0.00003 -0.00001 -0.00003 -0.00002 89 3S -0.00001 -0.00033 -0.00288 -0.00054 -0.00010 90 3PX 0.00006 0.00028 -0.00332 0.00000 -0.00013 91 3PY 0.00017 0.00025 0.00135 0.00022 -0.00004 92 3PZ -0.00003 -0.00021 -0.00267 0.00004 0.00011 93 4XX 0.00003 0.00004 -0.00061 0.00009 -0.00002 94 4YY 0.00000 0.00002 -0.00008 0.00011 0.00000 95 4ZZ 0.00003 0.00003 -0.00036 0.00001 -0.00002 96 4XY -0.00002 -0.00003 0.00018 0.00009 0.00003 97 4XZ 0.00000 -0.00001 -0.00046 0.00004 0.00000 98 4YZ -0.00001 0.00001 0.00012 -0.00001 0.00001 99 11 O 1S 0.00000 0.00000 0.99270 0.00000 0.00000 100 2S 0.00000 -0.00001 0.02549 0.00000 -0.00001 101 2PX 0.00001 0.00001 -0.00093 0.00002 -0.00001 102 2PY 0.00000 0.00000 0.00021 0.00001 0.00000 103 2PZ 0.00000 -0.00001 -0.00067 0.00001 0.00000 104 3S -0.00003 0.00008 0.01520 0.00014 0.00010 105 3PX 0.00000 -0.00008 -0.00158 0.00005 0.00000 106 3PY -0.00002 -0.00002 0.00036 0.00003 0.00001 107 3PZ 0.00003 0.00006 -0.00112 -0.00002 -0.00006 108 4XX 0.00000 0.00001 -0.00790 -0.00008 -0.00001 109 4YY 0.00000 -0.00001 -0.00825 -0.00002 -0.00001 110 4ZZ 0.00000 -0.00002 -0.00808 -0.00001 0.00000 111 4XY 0.00000 0.00000 -0.00011 -0.00003 0.00000 112 4XZ -0.00001 -0.00001 0.00031 -0.00003 0.00001 113 4YZ 0.00000 0.00001 -0.00008 -0.00002 0.00000 114 12 C 1S 0.00000 -0.00001 0.00001 0.00000 0.00002 115 2S 0.00001 -0.00003 0.00011 0.00007 0.00006 116 2PX -0.00001 0.00003 -0.00001 -0.00001 -0.00001 117 2PY 0.00000 -0.00001 0.00002 0.00001 0.00002 118 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 119 3S -0.00009 0.00013 -0.00115 -0.00008 -0.00038 120 3PX 0.00001 -0.00022 0.00063 0.00015 0.00021 121 3PY 0.00008 0.00009 0.00070 0.00008 -0.00019 122 3PZ -0.00007 -0.00001 -0.00005 -0.00006 -0.00010 123 4XX 0.00001 -0.00002 0.00001 0.00000 0.00001 124 4YY 0.00001 -0.00003 -0.00004 -0.00005 0.00003 125 4ZZ 0.00001 -0.00001 0.00000 -0.00001 0.00003 126 4XY 0.00001 0.00001 -0.00002 -0.00003 -0.00002 127 4XZ 0.00000 -0.00002 0.00001 0.00001 0.00000 128 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00001 129 13 H 1S 0.00000 0.00001 0.00003 -0.00001 0.00001 130 2S -0.00002 0.00003 -0.00032 -0.00008 0.00002 131 14 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00007 132 2S -0.00006 -0.00020 0.00012 0.00006 0.00054 133 15 H 1S 0.00000 0.00000 0.00005 0.00002 0.00003 134 2S -0.00002 -0.00008 0.00008 -0.00003 -0.00008 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.28825 -10.25657 -10.19026 -1.12346 -1.03574 1 1 N 1S -0.00015 -0.00014 -0.00001 -0.00651 -0.03328 2 2S -0.00003 -0.00017 -0.00008 0.01494 0.06796 3 2PX -0.00008 0.00014 -0.00005 -0.00550 0.00466 4 2PY -0.00020 0.00002 -0.00006 0.00286 0.01172 5 2PZ 0.00011 0.00006 -0.00001 0.00051 0.00643 6 3S 0.00138 0.00349 -0.00032 0.00718 0.05485 7 3PX -0.00187 -0.00139 0.00136 0.00183 0.00934 8 3PY 0.00044 -0.00015 -0.00012 -0.00017 0.00478 9 3PZ -0.00156 -0.00013 0.00065 -0.00064 0.01340 10 4XX -0.00045 -0.00049 0.00000 0.00116 0.00215 11 4YY -0.00034 -0.00008 0.00000 0.00071 0.00067 12 4ZZ -0.00007 -0.00016 -0.00003 0.00044 -0.00157 13 4XY -0.00039 0.00006 0.00011 -0.00004 0.00135 14 4XZ -0.00014 -0.00023 0.00005 0.00025 0.00128 15 4YZ -0.00004 -0.00002 -0.00001 -0.00032 -0.00075 16 2 C 1S -0.00019 0.99307 -0.00002 -0.01809 -0.01435 17 2S -0.00026 0.05028 -0.00039 0.03290 0.02754 18 2PX -0.00020 0.00038 -0.00007 -0.01498 0.01559 19 2PY -0.00009 0.00013 -0.00020 0.01235 0.00511 20 2PZ -0.00004 0.00027 0.00003 0.01423 0.01667 21 3S -0.00058 -0.02069 0.00291 0.01079 0.00714 22 3PX -0.00047 0.00025 0.00097 -0.00037 0.02348 23 3PY 0.00119 -0.00157 0.00112 -0.00016 -0.00582 24 3PZ -0.00029 -0.00184 0.00057 0.00041 0.00511 25 4XX -0.00002 -0.00879 -0.00008 0.00280 -0.00028 26 4YY -0.00009 -0.00882 -0.00017 0.00115 0.00002 27 4ZZ -0.00007 -0.00896 -0.00010 0.00165 0.00240 28 4XY 0.00004 0.00007 -0.00005 -0.00308 -0.00060 29 4XZ 0.00002 0.00006 0.00002 -0.00300 0.00076 30 4YZ -0.00003 -0.00011 -0.00001 0.00256 0.00218 31 3 C 1S 0.00002 -0.00145 0.00002 -0.11824 -0.05058 32 2S 0.00004 -0.00049 0.00015 0.23026 0.09994 33 2PX -0.00004 -0.00003 -0.00001 -0.07004 0.12515 34 2PY 0.00001 0.00007 0.00002 0.04586 0.07133 35 2PZ -0.00001 0.00007 0.00000 0.04161 0.16728 36 3S -0.00062 0.00591 -0.00152 0.05257 0.03684 37 3PX 0.00054 0.00360 -0.00080 0.01707 -0.01393 38 3PY 0.00003 -0.00195 -0.00003 -0.01236 -0.01808 39 3PZ 0.00088 -0.00164 0.00018 -0.01286 -0.03647 40 4XX -0.00014 -0.00028 -0.00004 0.00392 -0.02587 41 4YY 0.00003 -0.00031 0.00008 -0.01556 -0.00110 42 4ZZ 0.00001 -0.00032 -0.00002 -0.00162 0.01386 43 4XY -0.00001 0.00010 0.00000 0.00122 0.00525 44 4XZ -0.00005 0.00010 0.00002 0.01427 -0.00044 45 4YZ 0.00004 -0.00011 -0.00002 0.00991 0.01675 46 4 O 1S 0.00000 -0.00001 0.00000 -0.10220 -0.15596 47 2S 0.00002 -0.00008 -0.00001 0.22121 0.33500 48 2PX -0.00006 0.00003 0.00001 -0.03489 -0.02305 49 2PY -0.00001 -0.00001 0.00001 -0.04252 -0.05956 50 2PZ 0.00002 0.00000 -0.00001 -0.08303 -0.10529 51 3S -0.00034 -0.00010 0.00033 0.19980 0.33897 52 3PX 0.00015 -0.00066 0.00000 -0.02015 -0.00726 53 3PY 0.00016 0.00024 -0.00012 -0.01276 -0.02231 54 3PZ 0.00001 0.00008 -0.00014 -0.02945 -0.03853 55 4XX -0.00002 0.00005 -0.00001 -0.00359 -0.00877 56 4YY -0.00006 -0.00013 0.00004 -0.00227 -0.00418 57 4ZZ -0.00002 -0.00002 0.00004 0.00466 0.00203 58 4XY -0.00001 0.00001 -0.00001 0.00345 0.00179 59 4XZ -0.00002 0.00012 0.00000 0.00561 0.00184 60 4YZ 0.00000 0.00007 0.00001 0.00473 0.00612 61 5 H 1S -0.00007 0.00018 -0.00021 0.00624 0.00477 62 2S -0.00038 0.00296 -0.00039 0.00046 -0.00162 63 6 H 1S 0.00013 0.00006 0.00003 0.00658 0.00346 64 2S 0.00045 0.00256 0.00042 0.00001 -0.00247 65 7 H 1S 0.00024 -0.00023 -0.00008 0.00307 0.01611 66 2S 0.00034 0.00012 0.00012 -0.00005 -0.00143 67 8 O 1S -0.00004 -0.00005 -0.00001 -0.16149 0.12255 68 2S -0.00017 -0.00030 -0.00003 0.35789 -0.27160 69 2PX -0.00002 -0.00009 -0.00001 0.05535 -0.00970 70 2PY 0.00000 0.00002 0.00000 0.03821 -0.02626 71 2PZ 0.00000 -0.00001 0.00001 0.08345 -0.04489 72 3S 0.00103 0.00120 0.00008 0.33988 -0.28783 73 3PX 0.00040 0.00054 0.00010 0.02782 -0.00615 74 3PY 0.00001 0.00004 0.00001 0.02055 -0.00967 75 3PZ 0.00007 0.00028 -0.00008 0.04416 -0.01725 76 4XX -0.00003 -0.00007 0.00001 0.01002 -0.00095 77 4YY -0.00011 -0.00021 -0.00002 -0.00221 0.00106 78 4ZZ -0.00013 -0.00011 -0.00004 0.00451 0.00039 79 4XY 0.00000 -0.00003 0.00000 -0.00460 0.00609 80 4XZ 0.00003 0.00004 0.00000 0.00199 0.00622 81 4YZ 0.00000 0.00009 0.00000 0.00891 -0.00571 82 9 H 1S -0.00002 -0.00002 0.00001 0.09273 -0.07530 83 2S 0.00005 0.00043 -0.00004 -0.00262 0.00376 84 10 C 1S 0.99294 0.00008 -0.00129 -0.00269 -0.04638 85 2S 0.04842 -0.00025 -0.00033 0.00539 0.09033 86 2PX 0.00002 0.00002 -0.00003 -0.00197 0.02773 87 2PY -0.00047 -0.00008 -0.00016 -0.00160 -0.02179 88 2PZ 0.00024 0.00003 0.00007 0.00044 0.02824 89 3S -0.00798 -0.00060 0.00465 0.00211 0.02461 90 3PX 0.00309 -0.00143 0.00015 0.00105 -0.00750 91 3PY -0.00430 0.00021 0.00373 0.00149 0.01258 92 3PZ 0.00411 -0.00097 -0.00184 0.00092 -0.01066 93 4XX -0.00847 -0.00009 -0.00016 0.00057 0.00188 94 4YY -0.00903 0.00002 -0.00044 -0.00025 -0.00506 95 4ZZ -0.00906 -0.00016 -0.00023 -0.00020 -0.00357 96 4XY 0.00008 0.00008 0.00000 0.00012 -0.00044 97 4XZ 0.00065 -0.00005 0.00000 0.00021 0.00678 98 4YZ -0.00022 0.00000 0.00017 -0.00012 -0.00176 99 11 O 1S -0.00004 -0.00009 -0.00002 -0.00143 -0.05695 100 2S 0.00077 -0.00038 -0.00014 0.00350 0.12234 101 2PX -0.00001 0.00000 0.00002 -0.00131 -0.04059 102 2PY -0.00004 -0.00001 0.00001 0.00016 0.00861 103 2PZ 0.00001 0.00002 0.00000 -0.00081 -0.02847 104 3S -0.00541 0.00243 0.00046 0.00096 0.11997 105 3PX 0.00223 -0.00054 -0.00033 -0.00010 -0.01604 106 3PY 0.00006 0.00018 -0.00048 -0.00044 0.00123 107 3PZ 0.00130 -0.00044 0.00008 0.00005 -0.01046 108 4XX 0.00011 -0.00019 0.00001 0.00021 0.00140 109 4YY 0.00054 -0.00026 -0.00008 0.00006 -0.00314 110 4ZZ 0.00041 -0.00022 -0.00011 0.00011 -0.00068 111 4XY 0.00000 -0.00004 0.00007 0.00002 -0.00115 112 4XZ -0.00035 0.00007 0.00007 0.00005 0.00333 113 4YZ 0.00005 -0.00001 0.00000 0.00004 -0.00027 114 12 C 1S 0.00102 -0.00014 0.99292 -0.00067 -0.00782 115 2S -0.00030 -0.00027 0.05046 0.00132 0.01506 116 2PX -0.00009 0.00016 -0.00018 -0.00055 0.00134 117 2PY 0.00014 0.00014 -0.00012 -0.00065 -0.00835 118 2PZ -0.00012 0.00001 -0.00002 0.00044 0.00558 119 3S 0.00591 0.00094 -0.01910 -0.00013 -0.00377 120 3PX -0.00006 -0.00056 0.00018 0.00005 0.00170 121 3PY -0.00263 -0.00027 0.00158 -0.00013 0.00140 122 3PZ 0.00137 -0.00015 -0.00096 -0.00075 -0.00062 123 4XX -0.00018 -0.00013 -0.00912 0.00005 -0.00016 124 4YY -0.00032 -0.00015 -0.00921 0.00011 0.00154 125 4ZZ -0.00022 -0.00012 -0.00916 0.00002 0.00053 126 4XY 0.00008 -0.00004 0.00004 0.00012 -0.00053 127 4XZ -0.00008 0.00001 -0.00001 -0.00005 0.00031 128 4YZ 0.00017 -0.00002 0.00008 -0.00006 -0.00160 129 13 H 1S -0.00016 0.00000 0.00001 0.00020 0.00350 130 2S 0.00007 0.00036 0.00259 -0.00021 0.00017 131 14 H 1S -0.00020 -0.00011 0.00003 0.00093 0.00325 132 2S 0.00014 -0.00033 0.00302 0.00071 0.00531 133 15 H 1S -0.00025 -0.00006 0.00003 0.00025 0.00311 134 2S 0.00025 -0.00060 0.00282 -0.00017 0.00009 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.02889 -0.92745 -0.75969 -0.73692 -0.63535 1 1 N 1S -0.06175 -0.16903 0.05214 0.05663 -0.00892 2 2S 0.12677 0.35038 -0.11066 -0.12090 0.02003 3 2PX 0.03112 -0.03910 -0.13929 -0.01765 0.18884 4 2PY 0.02205 0.02143 -0.03175 0.07194 0.04942 5 2PZ 0.01582 0.00555 -0.05092 -0.05828 0.08846 6 3S 0.12454 0.36920 -0.14254 -0.15981 0.03617 7 3PX 0.02080 -0.02161 -0.05123 -0.00346 0.08318 8 3PY 0.00941 0.01609 -0.01264 0.02661 0.02113 9 3PZ 0.01143 -0.00088 -0.02094 -0.02422 0.03621 10 4XX 0.00434 -0.00004 0.01002 0.00314 -0.00483 11 4YY 0.00153 0.00013 -0.00430 0.00210 0.00387 12 4ZZ -0.00260 -0.00731 0.00209 -0.00039 -0.00004 13 4XY 0.00574 0.00090 -0.00610 0.00044 0.00420 14 4XZ 0.00458 0.00641 0.00210 -0.00181 -0.00221 15 4YZ -0.00186 -0.01078 0.00281 0.00476 0.00043 16 2 C 1S -0.01538 -0.09498 -0.14014 -0.04067 0.06939 17 2S 0.03177 0.18146 0.27965 0.08074 -0.14147 18 2PX 0.02053 0.07888 -0.07688 -0.04796 -0.11718 19 2PY -0.00368 -0.01267 0.01595 0.03854 0.08119 20 2PZ 0.00437 0.03626 0.00278 -0.01897 0.04846 21 3S 0.01782 0.10958 0.25120 0.08193 -0.14745 22 3PX -0.01036 -0.00471 -0.02281 -0.00411 -0.02402 23 3PY -0.00793 0.00460 0.00275 0.01293 0.01939 24 3PZ -0.00014 0.00372 -0.00409 -0.00212 0.01355 25 4XX 0.00336 0.00822 -0.00691 -0.00329 0.00379 26 4YY -0.00099 -0.00499 0.00175 0.00121 0.00019 27 4ZZ -0.00133 -0.00346 -0.00116 -0.00018 0.00152 28 4XY -0.00027 -0.00185 0.00000 0.00256 -0.00469 29 4XZ 0.00258 0.00888 -0.00468 -0.00479 -0.00784 30 4YZ -0.00140 -0.00274 0.00002 0.00096 0.00546 31 3 C 1S 0.02014 -0.00703 -0.06916 -0.02944 -0.09030 32 2S -0.03942 0.01601 0.14753 0.06218 0.20155 33 2PX -0.03886 0.02698 0.05418 0.01736 -0.12491 34 2PY -0.03373 -0.03694 -0.09361 -0.03117 -0.03362 35 2PZ -0.07029 -0.04598 -0.12652 -0.05733 -0.11251 36 3S -0.00910 0.00772 0.09361 0.04416 0.15164 37 3PX 0.00076 -0.00893 0.00658 0.00177 -0.00454 38 3PY 0.00832 0.00046 -0.02065 -0.00604 -0.01636 39 3PZ 0.00872 -0.00366 -0.03059 -0.01508 -0.03007 40 4XX 0.01120 0.00411 -0.00196 -0.00091 -0.00022 41 4YY 0.00093 0.00147 -0.00285 -0.00204 -0.01205 42 4ZZ -0.00508 -0.00089 -0.00213 -0.00100 -0.00698 43 4XY -0.00263 -0.00360 -0.00411 -0.00050 0.00460 44 4XZ -0.00083 -0.00403 -0.00486 -0.00140 0.01199 45 4YZ -0.00648 -0.00006 0.00368 0.00109 -0.00121 46 4 O 1S 0.06411 0.02514 0.03251 0.01357 0.03193 47 2S -0.13781 -0.05553 -0.07366 -0.03124 -0.07107 48 2PX 0.01227 0.01345 0.02085 0.01043 -0.02490 49 2PY 0.02357 0.00328 -0.01177 -0.00128 -0.01333 50 2PZ 0.04260 0.01149 -0.00860 -0.00603 -0.03332 51 3S -0.13820 -0.05316 -0.07414 -0.03103 -0.09275 52 3PX 0.00442 0.00774 0.00656 0.00465 -0.01504 53 3PY 0.00782 0.00000 -0.00883 -0.00133 -0.00860 54 3PZ 0.01625 0.00317 -0.00948 -0.00548 -0.02049 55 4XX 0.00376 0.00071 -0.00131 -0.00057 0.00134 56 4YY 0.00212 0.00125 0.00170 0.00013 0.00072 57 4ZZ -0.00082 0.00007 0.00268 0.00132 0.00447 58 4XY -0.00097 -0.00109 -0.00048 -0.00002 0.00228 59 4XZ -0.00126 -0.00193 -0.00144 -0.00077 0.00415 60 4YZ -0.00245 -0.00018 0.00215 0.00058 0.00172 61 5 H 1S 0.00715 0.04147 0.09139 0.04328 -0.05934 62 2S 0.00357 0.00224 0.01437 0.01623 -0.02228 63 6 H 1S 0.00507 0.04089 0.09939 0.02500 -0.06624 64 2S -0.00362 0.00486 0.01791 0.00679 -0.02537 65 7 H 1S 0.03281 0.09615 -0.04444 -0.08156 0.02324 66 2S 0.00006 -0.00039 -0.00347 -0.01617 0.00440 67 8 O 1S -0.04094 0.00528 0.02606 0.01027 0.02156 68 2S 0.09255 -0.00907 -0.05975 -0.02347 -0.05199 69 2PX 0.00313 0.00858 0.11686 0.05748 0.35408 70 2PY 0.00792 -0.00816 -0.06142 -0.02677 -0.13102 71 2PZ 0.01348 -0.00913 -0.04606 -0.02126 -0.05258 72 3S 0.09018 -0.02372 -0.08067 -0.03360 -0.06356 73 3PX -0.00162 -0.00229 0.05004 0.02516 0.17864 74 3PY 0.00277 -0.00297 -0.02793 -0.01317 -0.06651 75 3PZ 0.00455 -0.00516 -0.02175 -0.01086 -0.02717 76 4XX 0.00040 0.00116 0.00644 0.00303 0.00955 77 4YY 0.00038 0.00100 -0.00244 -0.00114 -0.00839 78 4ZZ 0.00038 0.00009 -0.00440 -0.00208 -0.00789 79 4XY -0.00221 -0.00010 0.00204 0.00112 0.00925 80 4XZ -0.00257 -0.00026 0.00576 0.00270 0.01894 81 4YZ 0.00178 -0.00097 -0.00575 -0.00256 -0.01112 82 9 H 1S 0.02493 -0.00866 -0.07541 -0.03481 -0.17511 83 2S -0.00232 -0.00350 -0.02056 -0.01044 -0.07275 84 10 C 1S -0.12205 -0.01191 0.05754 -0.04504 -0.04376 85 2S 0.24098 0.02688 -0.12115 0.09275 0.09909 86 2PX 0.09611 -0.16143 0.11618 -0.01298 -0.09031 87 2PY -0.05426 -0.04258 0.01487 0.15522 -0.08004 88 2PZ 0.08415 -0.07203 0.06708 -0.09018 -0.01331 89 3S 0.05839 -0.00496 -0.06289 0.06665 0.05584 90 3PX -0.01858 0.01867 0.01395 -0.01569 -0.01005 91 3PY 0.02602 0.00241 -0.01209 0.01956 -0.00271 92 3PZ -0.02524 0.00699 0.01386 -0.01937 -0.00405 93 4XX 0.00474 0.00110 0.00609 -0.00730 -0.00391 94 4YY -0.01419 0.00981 -0.00780 0.00417 0.00264 95 4ZZ -0.00816 -0.00561 0.00715 0.00015 -0.00635 96 4XY -0.00339 0.01624 -0.00999 -0.00461 0.00724 97 4XZ 0.01901 -0.00806 0.00445 -0.00058 -0.00328 98 4YZ -0.00577 0.00367 0.00172 -0.00729 0.00026 99 11 O 1S -0.16427 0.08821 -0.04935 0.02565 0.02907 100 2S 0.35218 -0.19160 0.11115 -0.05926 -0.06484 101 2PX -0.11420 0.04015 0.00045 0.01500 -0.02947 102 2PY 0.02551 -0.02217 0.00923 0.03431 -0.02471 103 2PZ -0.08135 0.03561 -0.00352 -0.00942 -0.00514 104 3S 0.34754 -0.19620 0.11434 -0.05479 -0.08329 105 3PX -0.04603 0.01038 0.00615 0.00266 -0.01657 106 3PY 0.00522 -0.01040 0.00395 0.01770 -0.01263 107 3PZ -0.03014 0.01269 0.00230 -0.00803 -0.00337 108 4XX 0.00325 0.00201 -0.00237 -0.00193 0.00445 109 4YY -0.00927 0.00317 -0.00055 0.00144 -0.00040 110 4ZZ -0.00247 0.00119 -0.00112 0.00143 0.00076 111 4XY -0.00343 0.00257 -0.00039 -0.00317 0.00144 112 4XZ 0.00941 -0.00230 -0.00138 0.00053 0.00228 113 4YZ -0.00108 0.00153 0.00003 -0.00291 0.00109 114 12 C 1S -0.01934 -0.00977 0.06291 -0.17042 0.02079 115 2S 0.03544 0.01735 -0.12034 0.32660 -0.04086 116 2PX 0.00588 -0.01172 0.00635 -0.00340 -0.00736 117 2PY -0.02197 -0.01139 0.02457 -0.02268 -0.02636 118 2PZ 0.01500 -0.00088 -0.00849 0.01087 0.01091 119 3S 0.00593 0.02127 -0.10626 0.30855 -0.04147 120 3PX 0.00464 -0.01401 0.00363 -0.00695 -0.00195 121 3PY 0.00556 -0.00775 0.00259 -0.00355 -0.00401 122 3PZ 0.00006 -0.00208 0.00388 -0.00170 -0.00017 123 4XX -0.00049 -0.00095 0.00121 0.00105 -0.00198 124 4YY 0.00412 0.00156 -0.00200 -0.00146 0.00307 125 4ZZ 0.00139 -0.00076 0.00022 0.00030 -0.00043 126 4XY -0.00164 0.00199 -0.00081 0.00002 0.00051 127 4XZ 0.00122 -0.00157 0.00092 0.00019 -0.00104 128 4YZ -0.00415 0.00022 0.00065 0.00118 -0.00208 129 13 H 1S 0.00857 0.00065 -0.03307 0.10470 -0.02365 130 2S -0.00122 0.00148 -0.00318 0.02316 -0.01301 131 14 H 1S 0.00638 0.00555 -0.03667 0.10954 -0.01785 132 2S -0.00150 -0.00146 -0.00639 0.02150 -0.01026 133 15 H 1S 0.00665 0.00627 -0.03797 0.11019 -0.01971 134 2S -0.00002 0.00088 -0.00297 0.02430 -0.01171 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58226 -0.51895 -0.50931 -0.49281 -0.48612 1 1 N 1S 0.02988 0.00926 0.02147 -0.01035 0.02101 2 2S -0.06810 -0.02345 -0.05366 0.02345 -0.04331 3 2PX 0.12490 -0.01696 0.22265 0.08191 0.19346 4 2PY 0.30944 0.03435 -0.09144 -0.03054 -0.08536 5 2PZ -0.13217 0.14388 0.15521 0.04121 0.07166 6 3S -0.08438 -0.02160 -0.05669 0.03956 -0.09928 7 3PX 0.06449 -0.01495 0.07896 0.04352 0.12039 8 3PY 0.14972 0.02444 -0.04875 -0.01639 -0.05438 9 3PZ -0.06038 0.08243 0.06957 0.01908 0.04446 10 4XX 0.00393 0.00015 -0.00171 -0.00584 0.00123 11 4YY -0.00080 0.00125 0.00163 -0.00023 0.00249 12 4ZZ -0.00648 -0.00175 0.00453 0.00449 0.00556 13 4XY 0.00307 -0.00505 0.00403 -0.00704 0.00599 14 4XZ 0.00215 -0.00604 0.00118 0.00344 0.00225 15 4YZ 0.01176 0.00220 -0.00141 -0.00508 -0.00160 16 2 C 1S -0.03003 0.01144 -0.01403 0.00306 -0.02172 17 2S 0.06040 -0.02080 0.02667 -0.00883 0.03591 18 2PX 0.00139 -0.09821 -0.25767 0.02310 -0.18177 19 2PY 0.12785 0.14577 -0.04402 0.20647 -0.07008 20 2PZ -0.09659 0.25157 -0.10506 -0.13020 -0.13682 21 3S 0.08224 -0.04447 0.02130 -0.00299 0.11605 22 3PX 0.00573 -0.01995 -0.10866 0.02082 -0.03427 23 3PY 0.05416 0.05066 -0.02035 0.09521 -0.04072 24 3PZ -0.04196 0.09538 -0.04637 -0.05365 -0.03494 25 4XX -0.00232 -0.00331 -0.01426 -0.00633 -0.01306 26 4YY -0.00212 -0.00340 0.01066 0.00099 0.01089 27 4ZZ 0.00219 0.00429 0.00333 0.00651 0.00420 28 4XY 0.00778 -0.00669 0.00802 -0.00630 0.00687 29 4XZ -0.00471 -0.00481 -0.00701 -0.00131 -0.00793 30 4YZ 0.00005 0.01027 0.00076 -0.00708 0.00070 31 3 C 1S 0.01379 -0.05734 0.04940 -0.00402 -0.04686 32 2S -0.03187 0.13184 -0.12246 0.00801 0.11423 33 2PX 0.08347 0.30563 0.10638 0.05729 -0.01371 34 2PY 0.02396 -0.09834 -0.11681 0.17607 0.04555 35 2PZ -0.01851 -0.00453 -0.09193 -0.10688 0.13371 36 3S -0.02511 0.12647 -0.07799 0.01309 0.07868 37 3PX 0.01433 0.08855 0.02849 0.02216 -0.02900 38 3PY 0.00828 -0.04870 -0.04226 0.08248 0.01031 39 3PZ -0.00985 -0.03268 -0.02955 -0.05268 0.03076 40 4XX -0.00108 -0.00646 -0.00551 -0.00212 -0.01085 41 4YY 0.00150 -0.00152 0.00782 0.00088 -0.00016 42 4ZZ 0.00333 -0.00723 0.01250 -0.00015 -0.00308 43 4XY -0.00058 -0.00289 0.00512 -0.00152 -0.00682 44 4XZ -0.00591 -0.00708 0.00195 -0.00021 -0.01511 45 4YZ 0.00055 -0.00225 0.00406 -0.00063 0.00443 46 4 O 1S -0.00538 0.05155 -0.06376 0.00454 0.06082 47 2S 0.01115 -0.11581 0.13503 -0.00969 -0.12860 48 2PX 0.03094 0.12806 0.12446 0.03223 -0.14545 49 2PY 0.01757 -0.13334 0.05954 0.11813 -0.11237 50 2PZ -0.00594 -0.14492 0.17929 -0.09213 -0.18764 51 3S 0.02133 -0.17964 0.26126 -0.01873 -0.25231 52 3PX 0.01575 0.07025 0.06538 0.01810 -0.08020 53 3PY 0.00900 -0.07070 0.02557 0.06493 -0.05497 54 3PZ -0.00400 -0.07558 0.08455 -0.04901 -0.08990 55 4XX -0.00133 -0.00517 -0.00594 -0.00147 0.00440 56 4YY -0.00165 0.00617 -0.00176 -0.00765 0.00453 57 4ZZ 0.00124 0.01136 -0.01390 0.01067 0.01180 58 4XY -0.00177 -0.00341 -0.00372 -0.00412 0.00440 59 4XZ -0.00271 -0.00773 -0.00959 -0.00049 0.00853 60 4YZ -0.00074 0.01186 -0.00590 -0.00532 0.00884 61 5 H 1S 0.09505 -0.09546 0.04369 0.12718 0.06362 62 2S 0.03718 -0.06280 0.03270 0.09519 0.03825 63 6 H 1S -0.01805 -0.08680 0.11347 -0.09715 0.11909 64 2S -0.01276 -0.05364 0.07945 -0.06666 0.06909 65 7 H 1S -0.19094 0.02532 0.08605 0.04643 0.05573 66 2S -0.07765 0.01075 0.04931 0.02896 0.02880 67 8 O 1S -0.00371 -0.00383 -0.03505 0.00337 0.05570 68 2S 0.00845 0.00411 0.07637 -0.00691 -0.12318 69 2PX -0.10587 -0.22240 -0.13785 0.02917 -0.06803 70 2PY 0.05104 0.03976 -0.09914 0.15929 0.14409 71 2PZ -0.01229 -0.02288 -0.18017 -0.08232 0.25507 72 3S 0.01086 0.02316 0.13013 -0.01635 -0.22838 73 3PX -0.05537 -0.12177 -0.08178 0.01856 -0.03426 74 3PY 0.02849 0.02508 -0.06207 0.10153 0.08471 75 3PZ -0.00724 -0.00577 -0.11138 -0.05361 0.15708 76 4XX -0.00102 0.00096 0.00067 0.00316 -0.00186 77 4YY 0.00279 0.00200 0.00006 0.00556 0.00409 78 4ZZ 0.00007 -0.00182 -0.01024 -0.00673 0.01819 79 4XY -0.00220 -0.00830 -0.00837 0.00680 -0.00020 80 4XZ -0.00682 -0.01122 -0.01231 -0.00239 0.00251 81 4YZ 0.00333 0.00229 -0.00677 0.00606 0.01265 82 9 H 1S 0.04767 0.07897 -0.01766 0.00985 0.12054 83 2S 0.02401 0.04033 0.00405 0.00520 0.06576 84 10 C 1S -0.08153 0.00037 -0.02471 0.06737 -0.02618 85 2S 0.18296 -0.00019 0.05613 -0.15312 0.06517 86 2PX -0.12658 -0.02818 -0.01437 -0.04416 0.01860 87 2PY -0.05573 0.01338 -0.08665 -0.15765 -0.08478 88 2PZ -0.05913 0.05706 0.03134 0.05158 -0.00391 89 3S 0.11821 -0.00243 0.06236 -0.13829 0.03951 90 3PX -0.03361 -0.00348 -0.01295 0.01726 0.00630 91 3PY 0.00946 0.00631 -0.03639 -0.04796 -0.01375 92 3PZ -0.02539 0.02297 0.01790 0.03500 -0.02079 93 4XX -0.00046 0.00177 -0.01010 0.00546 -0.00873 94 4YY -0.01066 0.00031 0.00685 0.00613 0.00501 95 4ZZ -0.00845 -0.00099 -0.00396 0.00524 -0.00233 96 4XY 0.00468 0.00026 0.00246 -0.00052 0.00094 97 4XZ 0.00420 -0.00347 -0.00531 0.00151 -0.00331 98 4YZ 0.00585 -0.00291 -0.00361 -0.00036 -0.00248 99 11 O 1S 0.02555 0.00361 0.03118 -0.03943 0.03013 100 2S -0.05939 -0.00660 -0.06597 0.08934 -0.06717 101 2PX -0.03675 -0.02194 -0.07527 0.04909 -0.07022 102 2PY -0.00868 0.00633 -0.03651 -0.10773 -0.03466 103 2PZ -0.02196 0.02169 -0.02644 0.08284 -0.05800 104 3S -0.06162 -0.01905 -0.12290 0.12472 -0.10425 105 3PX -0.02618 -0.00947 -0.03250 0.02891 -0.03939 106 3PY -0.00365 0.00229 -0.01932 -0.06079 -0.02042 107 3PZ -0.01684 0.01273 -0.01186 0.04728 -0.02832 108 4XX 0.00437 0.00297 0.00693 -0.00207 0.00484 109 4YY -0.00221 0.00084 0.00087 -0.00197 -0.00091 110 4ZZ 0.00121 -0.00182 0.00242 -0.00442 0.00287 111 4XY 0.00023 -0.00088 0.00172 0.00708 0.00198 112 4XZ 0.00391 -0.00088 0.00390 -0.00563 0.00506 113 4YZ 0.00096 -0.00009 0.00070 0.00604 0.00067 114 12 C 1S 0.06499 -0.00378 -0.00664 -0.01672 -0.00407 115 2S -0.12776 0.00667 0.01295 0.03022 0.00788 116 2PX -0.03231 -0.01453 0.00071 -0.09178 0.02609 117 2PY -0.11928 0.02884 0.02512 0.14729 -0.00477 118 2PZ 0.04189 0.03014 -0.01071 -0.13119 -0.03681 119 3S -0.15434 0.01596 0.01934 0.04288 0.01234 120 3PX -0.01454 -0.00894 0.00919 -0.05388 0.01120 121 3PY -0.04153 0.01347 0.00591 0.04323 0.01087 122 3PZ 0.01204 0.01182 -0.00419 -0.05499 -0.01782 123 4XX -0.00627 0.00184 0.00036 0.00473 -0.00087 124 4YY 0.00803 -0.00135 -0.00005 -0.00742 0.00049 125 4ZZ -0.00128 -0.00050 0.00041 0.00398 0.00106 126 4XY -0.00001 -0.00028 -0.00024 -0.00030 0.00063 127 4XZ -0.00084 -0.00210 -0.00037 -0.00163 0.00133 128 4YZ -0.00697 -0.00057 0.00067 0.01027 0.00078 129 13 H 1S -0.09112 0.00615 0.01130 0.00749 0.01143 130 2S -0.03963 0.00233 -0.00076 0.01476 -0.00129 131 14 H 1S -0.06347 0.02594 0.01098 0.07840 -0.01772 132 2S -0.02384 0.01411 0.02006 0.05953 -0.02919 133 15 H 1S -0.05907 -0.01687 0.00943 0.08758 0.02336 134 2S -0.02311 -0.01818 0.00341 0.06082 0.01663 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45983 -0.44094 -0.41431 -0.40775 -0.39814 1 1 N 1S 0.00417 0.00933 0.00273 -0.01041 -0.01091 2 2S -0.01076 -0.01814 -0.00316 0.02214 0.02835 3 2PX -0.05808 -0.01923 -0.02738 -0.00824 0.02252 4 2PY -0.14077 0.09093 0.02239 -0.01249 0.19764 5 2PZ 0.07578 0.09345 0.06306 -0.00170 -0.11417 6 3S -0.00995 -0.04108 -0.02651 0.05936 0.04422 7 3PX -0.03747 -0.00770 -0.00499 0.00342 0.03314 8 3PY -0.08289 0.05200 0.01033 -0.01120 0.10690 9 3PZ 0.04448 0.05922 0.03902 0.01507 -0.05356 10 4XX -0.00321 -0.00241 0.00182 -0.00306 0.01154 11 4YY 0.00452 0.00301 -0.00074 -0.00325 -0.00971 12 4ZZ 0.00350 0.00210 0.00030 0.00411 -0.00770 13 4XY -0.00063 0.00121 -0.00404 -0.00752 0.00422 14 4XZ -0.00015 0.00359 -0.00347 0.00515 0.00313 15 4YZ -0.00516 0.00700 -0.00120 -0.00278 0.01346 16 2 C 1S -0.00190 -0.01291 -0.01718 -0.00351 -0.01080 17 2S 0.00470 0.01996 0.03125 0.01053 0.02576 18 2PX 0.00098 -0.03244 -0.05097 0.12704 0.00082 19 2PY 0.03778 -0.04136 0.14435 0.22401 -0.16531 20 2PZ -0.03710 -0.01226 0.12403 -0.14380 0.11258 21 3S 0.00656 0.09279 0.13724 0.00340 0.04949 22 3PX -0.01182 -0.02791 -0.03526 0.05916 -0.00883 23 3PY 0.00721 -0.00252 0.07149 0.11364 -0.09036 24 3PZ -0.01638 0.00693 0.07712 -0.08962 0.04575 25 4XX -0.00581 -0.00221 0.00086 -0.00217 0.00877 26 4YY 0.00544 0.00119 -0.00584 -0.01028 0.00184 27 4ZZ 0.00066 -0.00050 0.00009 0.01340 -0.01125 28 4XY -0.00695 0.00623 -0.00672 -0.00569 0.00611 29 4XZ 0.00378 0.00269 -0.00367 -0.00200 0.00359 30 4YZ -0.00277 0.00034 -0.00029 -0.01288 0.01147 31 3 C 1S 0.00128 0.01201 -0.00007 0.00315 0.00098 32 2S -0.00263 -0.02799 0.00080 -0.00710 -0.00012 33 2PX 0.03746 -0.10256 -0.03937 -0.03092 0.01445 34 2PY 0.19079 -0.03351 -0.14743 -0.07480 0.06052 35 2PZ -0.12175 -0.03006 -0.22436 0.09831 -0.03503 36 3S -0.00219 -0.03083 0.00085 -0.00475 -0.01354 37 3PX 0.02540 -0.03583 -0.01648 -0.01490 0.01205 38 3PY 0.10411 0.02609 0.01020 -0.06556 0.03604 39 3PZ -0.05403 0.05410 0.03092 0.03871 -0.02320 40 4XX -0.00212 0.00729 0.01694 0.00349 -0.00237 41 4YY 0.00637 0.00189 0.00096 -0.01328 0.00821 42 4ZZ -0.00331 -0.00338 -0.00777 0.00930 -0.00557 43 4XY -0.00528 -0.00334 -0.01247 0.00845 -0.00563 44 4XZ 0.00360 -0.00584 -0.01414 -0.00498 0.00524 45 4YZ 0.00086 -0.00067 -0.00721 -0.00294 0.00243 46 4 O 1S -0.00077 -0.01080 -0.03906 0.00377 -0.00105 47 2S 0.00235 0.02440 0.08047 -0.00659 0.00188 48 2PX 0.03513 -0.03247 0.06651 -0.04923 0.01361 49 2PY 0.16549 0.06049 0.14457 -0.14631 0.08026 50 2PZ -0.09058 0.11043 0.31325 0.04375 -0.04868 51 3S -0.00200 0.02392 0.15605 -0.01792 0.00725 52 3PX 0.02011 -0.01248 0.03483 -0.02994 0.00626 53 3PY 0.09366 0.03863 0.07907 -0.08835 0.04917 54 3PZ -0.04919 0.06702 0.17729 0.02966 -0.03241 55 4XX -0.00097 0.00434 0.00071 0.00187 -0.00113 56 4YY -0.00932 -0.00033 -0.00156 0.00661 -0.00424 57 4ZZ 0.01072 -0.00698 -0.01606 -0.00580 0.00460 58 4XY -0.00529 0.00066 -0.00385 0.00464 -0.00237 59 4XZ 0.00003 0.00004 -0.00694 0.00149 0.00068 60 4YZ -0.00754 -0.00481 -0.00896 0.00588 -0.00278 61 5 H 1S 0.02923 0.00128 -0.01062 0.16276 -0.12520 62 2S 0.02084 -0.01439 -0.01762 0.11575 -0.12522 63 6 H 1S -0.01584 0.04636 -0.07610 -0.14482 0.09574 64 2S -0.02213 0.03168 -0.08790 -0.11791 0.06877 65 7 H 1S 0.08830 -0.01764 0.01058 0.01533 -0.14808 66 2S 0.03916 -0.00875 0.00526 0.00104 -0.11502 67 8 O 1S 0.00412 0.02618 0.04962 -0.01104 -0.00153 68 2S -0.00892 -0.05456 -0.10173 0.02370 0.00196 69 2PX 0.06364 0.04753 0.05644 -0.04722 0.03741 70 2PY 0.21465 0.03943 0.15743 -0.21392 0.11893 71 2PZ -0.10819 0.17951 0.30057 0.05971 -0.08456 72 3S -0.01555 -0.11114 -0.22387 0.05025 0.01198 73 3PX 0.04230 0.03386 0.04846 -0.03576 0.02843 74 3PY 0.14077 0.01674 0.09336 -0.14274 0.08300 75 3PZ -0.07226 0.10889 0.18545 0.04479 -0.05737 76 4XX 0.00319 -0.00128 0.00234 -0.00258 0.00086 77 4YY 0.00780 0.00110 0.00563 -0.00909 0.00467 78 4ZZ -0.00948 0.01110 0.01693 0.00674 -0.00756 79 4XY 0.00868 0.00034 -0.00077 -0.00475 0.00368 80 4XZ -0.00134 0.00342 0.00073 0.00069 0.00031 81 4YZ 0.00796 0.00485 0.01158 -0.00862 0.00383 82 9 H 1S 0.00650 0.04586 0.11727 -0.02762 -0.00388 83 2S 0.00404 0.02860 0.08361 -0.02045 -0.00146 84 10 C 1S -0.04427 0.00074 0.00016 0.00541 0.00321 85 2S 0.10375 -0.00117 -0.00072 -0.00784 -0.00652 86 2PX 0.11782 -0.14450 0.04646 0.09507 -0.01940 87 2PY 0.18555 0.03978 -0.02578 -0.04862 -0.22438 88 2PZ 0.03226 0.17859 -0.00953 0.12719 0.07453 89 3S 0.09576 -0.00210 0.00459 -0.03259 -0.01549 90 3PX 0.00241 -0.05451 0.01226 0.02163 -0.01266 91 3PY 0.05530 0.02939 -0.00633 0.00651 -0.04058 92 3PZ -0.00109 0.08304 -0.00364 0.02456 0.00403 93 4XX -0.00702 -0.00037 0.00262 0.00075 0.00452 94 4YY 0.00025 0.00136 -0.00357 0.00078 -0.00170 95 4ZZ -0.00455 -0.00043 0.00035 -0.00302 -0.00585 96 4XY 0.00037 -0.00168 0.00233 0.00538 0.00697 97 4XZ -0.00415 0.00191 -0.00258 0.00003 0.00087 98 4YZ -0.00121 0.00050 -0.00318 0.00281 0.00524 99 11 O 1S 0.05008 -0.00607 0.00864 0.03235 0.01232 100 2S -0.10924 0.01373 -0.01620 -0.06756 -0.02732 101 2PX -0.10166 -0.07481 -0.01444 -0.14519 -0.09367 102 2PY 0.14986 0.02257 -0.00236 0.05056 -0.09170 103 2PZ -0.09995 0.14821 -0.05075 -0.07391 -0.03784 104 3S -0.18727 0.02243 -0.04372 -0.13826 -0.04347 105 3PX -0.05124 -0.04291 -0.00240 -0.07876 -0.05477 106 3PY 0.08389 0.01150 -0.00268 0.02702 -0.05719 107 3PZ -0.05319 0.08333 -0.02812 -0.03609 -0.02272 108 4XX 0.00545 0.00916 0.00046 0.00955 0.00715 109 4YY 0.00457 0.00091 0.00053 0.00139 -0.00376 110 4ZZ 0.00461 -0.01142 0.00398 0.00145 0.00005 111 4XY -0.00925 -0.00321 0.00085 -0.00200 0.00630 112 4XZ 0.00641 -0.00538 0.00209 0.00547 0.00431 113 4YZ -0.00802 0.00128 -0.00048 -0.00174 0.00495 114 12 C 1S 0.01144 -0.00219 0.00123 0.00269 -0.00198 115 2S -0.02012 0.00374 -0.00006 -0.00437 0.00759 116 2PX 0.10631 -0.20238 0.11396 0.16926 0.19785 117 2PY -0.07320 0.14962 -0.03692 0.17344 0.25122 118 2PZ 0.19544 0.21796 -0.11388 0.08095 -0.00972 119 3S -0.03469 0.00837 -0.01769 -0.02056 -0.02913 120 3PX 0.05983 -0.09867 0.06265 0.07871 0.10847 121 3PY -0.02730 0.06994 -0.01976 0.09775 0.14189 122 3PZ 0.08502 0.09748 -0.05688 0.03840 -0.01840 123 4XX 0.00103 0.00774 -0.00181 0.01142 0.01255 124 4YY 0.00462 -0.00093 -0.00127 -0.00171 -0.00144 125 4ZZ -0.00708 -0.00619 0.00420 -0.00765 -0.00669 126 4XY 0.00001 -0.00813 0.00588 0.00671 0.01049 127 4XZ 0.00074 -0.01104 0.00514 0.00136 0.00013 128 4YZ -0.00946 -0.00045 0.00028 0.00119 0.00522 129 13 H 1S 0.03067 -0.04043 0.04056 0.15164 0.19492 130 2S 0.01381 -0.02793 0.02841 0.11113 0.14162 131 14 H 1S -0.03686 0.19331 -0.09371 -0.00487 -0.00636 132 2S -0.00943 0.14155 -0.05803 -0.01520 0.00363 133 15 H 1S -0.12816 -0.12501 0.06326 -0.08282 -0.04416 134 2S -0.09433 -0.10157 0.05427 -0.05615 -0.04548 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.39304 -0.36182 -0.33715 -0.29814 -0.25833 1 1 N 1S -0.01210 0.00804 0.00020 -0.00178 0.03023 2 2S 0.02484 -0.02096 -0.00366 0.00077 -0.06736 3 2PX 0.13239 -0.07597 0.00780 0.05388 -0.20954 4 2PY 0.00731 0.12157 -0.00980 -0.05746 0.17488 5 2PZ 0.03247 0.18544 -0.01690 -0.10595 0.35052 6 3S 0.06525 -0.00773 0.01255 -0.00846 -0.14988 7 3PX 0.04712 -0.06323 -0.01037 0.01376 -0.19128 8 3PY 0.02100 0.09863 -0.00136 -0.04318 0.15049 9 3PZ -0.00772 0.12208 -0.01175 -0.07312 0.28325 10 4XX -0.00880 -0.00721 0.00003 -0.00366 0.00135 11 4YY 0.00476 0.00197 -0.00155 -0.00049 0.00057 12 4ZZ -0.00019 0.00485 -0.00040 0.00164 0.00625 13 4XY -0.00040 0.00135 -0.00094 0.00088 -0.00188 14 4XZ -0.00319 0.00410 -0.00062 0.00117 -0.00136 15 4YZ -0.00432 0.00648 -0.00128 0.00202 0.00289 16 2 C 1S 0.00273 -0.00325 0.00050 0.02548 -0.00650 17 2S -0.01196 0.00720 0.00124 -0.04906 0.00982 18 2PX -0.09915 0.00792 0.00543 0.06327 0.08072 19 2PY 0.03966 -0.03557 0.01607 -0.09452 -0.04818 20 2PZ -0.06695 -0.04892 -0.00821 -0.12658 -0.07251 21 3S -0.00915 -0.00896 -0.01919 -0.18511 0.01263 22 3PX -0.05516 -0.02017 -0.01570 0.07405 -0.01209 23 3PY 0.03061 -0.02153 -0.01341 -0.08210 -0.00390 24 3PZ -0.04228 -0.02816 -0.00899 -0.11187 -0.03439 25 4XX -0.00421 -0.00544 -0.00044 0.00123 -0.01273 26 4YY 0.00160 0.00046 -0.00332 0.00387 -0.00031 27 4ZZ 0.00249 0.00547 0.00353 0.00091 0.01250 28 4XY 0.00151 0.00778 -0.00156 0.00128 0.01327 29 4XZ -0.00382 0.00791 -0.00194 -0.00162 0.01669 30 4YZ -0.00028 -0.00208 -0.00314 0.00109 -0.00519 31 3 C 1S -0.00466 0.01392 -0.00093 0.00306 0.03168 32 2S 0.01231 -0.03041 0.00112 -0.01061 -0.07291 33 2PX 0.01591 -0.04371 -0.02789 -0.01500 -0.08655 34 2PY -0.01862 0.05104 -0.11255 0.01013 0.08309 35 2PZ -0.01151 0.06544 0.06651 0.01370 0.08440 36 3S 0.00433 -0.05256 0.01694 0.01203 -0.14978 37 3PX 0.00616 -0.02102 0.00172 0.12691 0.00756 38 3PY -0.00895 0.01695 -0.05182 -0.04141 0.05497 39 3PZ 0.00695 0.02237 0.04175 -0.00609 0.09309 40 4XX -0.00330 -0.00399 -0.00970 0.02329 0.01024 41 4YY -0.00004 -0.00057 -0.01764 -0.01452 -0.00427 42 4ZZ 0.00287 0.00645 0.02711 -0.01062 -0.00207 43 4XY -0.00030 -0.00290 -0.02290 0.01331 0.00437 44 4XZ -0.00344 0.00217 0.00613 0.03471 0.01303 45 4YZ 0.00112 0.00090 -0.01823 -0.01492 -0.00355 46 4 O 1S -0.00077 0.00386 0.00001 -0.00267 0.00218 47 2S 0.00217 -0.00655 0.00314 0.00855 0.00199 48 2PX -0.00368 -0.08592 -0.09477 0.54098 0.09801 49 2PY -0.01186 -0.03812 -0.36678 -0.18578 -0.04331 50 2PZ 0.01144 -0.02309 0.23270 -0.05452 -0.04731 51 3S 0.00020 -0.02292 -0.01499 0.00417 -0.04845 52 3PX -0.00311 -0.04989 -0.06685 0.36583 0.08413 53 3PY -0.00648 -0.02648 -0.25207 -0.12487 -0.02824 54 3PZ 0.00705 -0.00846 0.16640 -0.03712 -0.02289 55 4XX -0.00004 0.00288 0.00327 -0.01051 0.00240 56 4YY 0.00063 0.00046 0.01764 0.00671 0.00186 57 4ZZ -0.00063 -0.00062 -0.01841 0.00469 0.00253 58 4XY -0.00001 0.00135 0.00734 -0.00704 -0.00206 59 4XZ -0.00036 0.00451 0.00156 -0.01770 -0.00154 60 4YZ 0.00050 0.00105 0.01124 0.00773 0.00077 61 5 H 1S 0.03401 0.03134 0.01711 0.01997 0.06503 62 2S 0.00704 0.03980 0.04618 0.02237 0.07853 63 6 H 1S 0.01199 0.03623 -0.01942 0.03432 0.04090 64 2S 0.01312 0.02740 -0.05206 0.04008 0.04958 65 7 H 1S 0.03670 0.00289 -0.00227 -0.01124 0.02485 66 2S 0.04293 0.00931 0.01091 0.00305 0.04493 67 8 O 1S 0.00748 -0.00800 0.00016 -0.00930 -0.01453 68 2S -0.01812 0.01610 -0.00161 0.01467 0.02597 69 2PX -0.02765 0.02000 0.10568 0.16087 0.07768 70 2PY 0.01102 0.03205 0.37992 0.06888 -0.01256 71 2PZ 0.02724 -0.09029 -0.23946 0.16763 0.03028 72 3S -0.02907 0.04023 0.00631 0.12602 0.12865 73 3PX -0.01345 0.01330 0.08325 0.12484 0.06631 74 3PY 0.00664 0.02719 0.29134 0.06021 -0.00697 75 3PZ 0.01762 -0.06393 -0.18339 0.13987 0.02813 76 4XX 0.00046 -0.00121 0.00145 -0.00684 -0.00676 77 4YY 0.00015 0.00100 0.01214 -0.00480 -0.00454 78 4ZZ 0.00166 -0.00477 -0.01456 0.00148 -0.00139 79 4XY -0.00138 0.00259 0.00555 0.00392 0.00400 80 4XZ -0.00148 0.00102 0.00119 0.00596 0.00422 81 4YZ 0.00133 -0.00020 0.00814 0.00466 -0.00003 82 9 H 1S 0.02081 -0.02628 0.00112 0.00828 -0.02839 83 2S 0.01861 -0.01838 0.00130 -0.06331 -0.06052 84 10 C 1S 0.02884 -0.00261 -0.00015 0.00051 -0.00766 85 2S -0.07176 0.00908 0.00149 -0.01462 0.01687 86 2PX -0.20183 -0.16509 0.01543 -0.00927 -0.00411 87 2PY 0.09019 0.10526 -0.00884 0.01243 -0.00712 88 2PZ -0.18914 0.20571 -0.02025 0.03001 -0.04258 89 3S -0.04997 -0.01541 0.00798 0.05202 0.02799 90 3PX 0.00398 -0.07057 0.01865 -0.03808 -0.00655 91 3PY -0.00894 0.05535 -0.01241 -0.00716 -0.06053 92 3PZ -0.00355 0.12104 -0.01648 0.03662 -0.01341 93 4XX 0.00203 -0.00700 0.00118 -0.00789 0.01638 94 4YY 0.01718 -0.00974 0.00217 -0.00065 -0.00105 95 4ZZ -0.00212 0.01734 -0.00206 0.00497 -0.01630 96 4XY 0.01442 0.01278 -0.00223 0.00336 -0.01741 97 4XZ -0.00937 -0.00075 0.00071 0.00456 -0.01957 98 4YZ 0.00351 -0.00754 0.00048 0.00400 -0.02114 99 11 O 1S -0.06157 -0.00377 0.00055 0.00083 0.00106 100 2S 0.12493 0.00601 0.00072 0.00242 -0.00310 101 2PX 0.36485 -0.13547 0.01471 -0.05061 0.10075 102 2PY -0.04139 0.12116 -0.01822 0.04814 -0.31385 103 2PZ 0.21524 0.29048 -0.03552 0.08627 -0.22375 104 3S 0.25864 0.02166 -0.01087 -0.01884 -0.00729 105 3PX 0.20696 -0.08989 0.01062 -0.02309 0.07660 106 3PY -0.01594 0.07827 -0.01119 0.03514 -0.22096 107 3PZ 0.11670 0.18076 -0.01901 0.05899 -0.16520 108 4XX -0.02147 0.01404 -0.00093 0.00429 -0.00675 109 4YY 0.00120 0.00183 0.00039 0.00283 -0.00512 110 4ZZ -0.00728 -0.01903 0.00238 -0.00256 0.01171 111 4XY 0.00319 -0.00843 0.00097 -0.00269 0.01239 112 4XZ -0.01541 -0.00955 0.00087 -0.00225 0.00541 113 4YZ 0.00122 -0.00197 0.00034 -0.00067 0.00468 114 12 C 1S -0.00508 -0.00094 -0.00333 0.00314 -0.00874 115 2S 0.00995 0.00031 0.00362 -0.00619 0.01493 116 2PX 0.20091 0.13427 -0.04333 0.02122 0.02798 117 2PY -0.01692 -0.09088 0.01751 -0.00095 -0.04879 118 2PZ 0.17009 -0.16807 0.03743 -0.01726 0.03542 119 3S 0.05095 0.01864 0.04189 -0.02621 0.08038 120 3PX 0.08731 0.06370 -0.03143 0.02181 0.01634 121 3PY -0.03254 -0.04226 0.02792 -0.00823 -0.04736 122 3PZ 0.08806 -0.07336 0.02201 0.00101 0.01185 123 4XX 0.00409 -0.00753 0.00105 -0.00097 0.00058 124 4YY 0.00629 -0.00674 0.00075 -0.00122 0.00081 125 4ZZ -0.01337 0.01391 -0.00250 0.00143 -0.00366 126 4XY 0.01150 0.01324 -0.00299 0.00165 0.00127 127 4XZ -0.00117 0.00615 -0.00151 0.00096 -0.00211 128 4YZ -0.00412 -0.00411 0.00101 -0.00010 -0.00215 129 13 H 1S 0.12700 0.03507 -0.01400 0.00773 0.01054 130 2S 0.11908 0.02744 -0.01826 0.00778 -0.00030 131 14 H 1S -0.06472 -0.15734 0.03700 -0.01697 -0.01435 132 2S -0.05550 -0.15810 -0.01761 0.00442 -0.00697 133 15 H 1S -0.13151 0.11933 -0.02064 0.01092 -0.01995 134 2S -0.11514 0.11768 -0.02319 0.02754 -0.05269 31 32 33 34 35 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.24541 -0.00818 0.02675 0.06028 0.07488 1 1 N 1S -0.03117 -0.00665 -0.01912 -0.01333 -0.06416 2 2S 0.05628 0.01538 0.03844 0.01409 0.11299 3 2PX 0.06508 -0.01507 0.05959 -0.08214 -0.04862 4 2PY 0.16222 -0.00108 -0.11061 0.04370 -0.08884 5 2PZ 0.15037 -0.01169 -0.16624 0.01211 0.10544 6 3S 0.30638 0.07009 0.14951 0.21419 0.87787 7 3PX 0.04030 -0.06916 0.07628 -0.22564 -0.06670 8 3PY 0.14800 -0.07342 -0.17714 0.07920 -0.18869 9 3PZ 0.12894 -0.00076 -0.16073 -0.05881 0.29744 10 4XX -0.00741 -0.00273 -0.02050 -0.00400 -0.00141 11 4YY -0.00427 0.00438 0.01236 -0.00548 -0.01912 12 4ZZ -0.00300 -0.00284 -0.00096 -0.00148 -0.00890 13 4XY 0.00116 -0.00141 -0.00039 0.00070 0.00388 14 4XZ -0.00148 0.00314 0.01492 -0.00420 0.00648 15 4YZ 0.00353 0.00215 0.01582 -0.00234 -0.00126 16 2 C 1S 0.00903 -0.00072 0.01563 0.05544 -0.06406 17 2S -0.02108 0.00383 -0.03166 -0.07634 0.09334 18 2PX -0.05309 -0.00991 -0.03082 0.04722 -0.12241 19 2PY -0.02535 0.01806 -0.01708 -0.03255 -0.07338 20 2PZ -0.04772 -0.01228 -0.04545 -0.02177 -0.14792 21 3S -0.06452 0.00394 -0.10711 -0.79792 1.05479 22 3PX -0.06276 0.01477 0.04773 -0.10512 -0.46301 23 3PY -0.01107 0.23479 -0.04524 -0.01736 -0.17505 24 3PZ -0.02498 -0.13529 -0.13372 -0.04152 -0.52446 25 4XX -0.00315 -0.00280 0.01387 0.01052 0.00490 26 4YY 0.00065 0.02630 -0.00229 -0.00186 -0.01613 27 4ZZ 0.00330 -0.02335 -0.00843 -0.00065 0.00070 28 4XY 0.00983 -0.00846 -0.01065 -0.00072 -0.01140 29 4XZ 0.00498 0.01523 -0.00932 0.00593 0.01037 30 4YZ 0.00184 0.01488 0.00378 -0.00342 -0.00239 31 3 C 1S 0.00924 0.00155 -0.02415 -0.01589 0.01715 32 2S -0.02243 0.00240 0.05783 -0.00680 0.03194 33 2PX -0.02702 0.12326 0.01411 -0.06036 -0.03569 34 2PY 0.02113 0.45303 -0.07315 0.00088 -0.01639 35 2PZ 0.02757 -0.28540 -0.03805 -0.03682 -0.00837 36 3S -0.04334 -0.04322 0.19442 0.31932 -0.51221 37 3PX 0.00598 0.11840 0.05476 0.06158 0.06642 38 3PY 0.01689 0.40731 -0.10867 -0.00580 -0.04694 39 3PZ 0.03029 -0.23918 -0.07706 -0.00327 -0.01021 40 4XX 0.00082 0.00178 -0.01024 -0.01189 -0.00724 41 4YY -0.00026 -0.02028 0.00331 0.00107 0.00161 42 4ZZ 0.00050 0.01909 0.00346 0.00790 0.01228 43 4XY 0.00153 0.00118 0.00263 0.01092 0.00022 44 4XZ 0.00392 -0.00703 -0.00233 0.00939 0.00345 45 4YZ 0.00031 -0.00821 0.00375 -0.00065 0.01163 46 4 O 1S 0.00079 -0.00088 0.00079 0.01520 -0.01920 47 2S 0.00016 0.00339 -0.01073 -0.03386 0.03714 48 2PX 0.02853 -0.08564 0.00267 0.08546 0.05339 49 2PY -0.01635 -0.32125 0.02306 -0.04795 -0.02820 50 2PZ -0.01920 0.19811 -0.01183 -0.01490 -0.07075 51 3S -0.01666 0.00127 0.02833 -0.15379 0.21953 52 3PX 0.02605 -0.09058 -0.00313 0.08158 0.00070 53 3PY -0.01078 -0.33091 0.02812 -0.00541 -0.05916 54 3PZ -0.01009 0.20299 -0.01323 0.04569 -0.12863 55 4XX 0.00079 0.00100 -0.00146 0.00506 -0.00442 56 4YY 0.00064 -0.00498 -0.00392 0.00279 -0.00509 57 4ZZ 0.00046 0.00488 -0.00425 -0.00590 0.00037 58 4XY -0.00071 -0.00018 -0.00009 -0.00291 -0.00054 59 4XZ -0.00061 -0.00139 -0.00057 -0.00544 0.00426 60 4YZ 0.00038 -0.00187 -0.00003 -0.00661 0.00565 61 5 H 1S 0.01324 -0.11356 -0.02580 -0.00136 -0.00596 62 2S 0.03157 -0.43359 -0.09316 0.30533 -0.67645 63 6 H 1S 0.04584 0.09628 -0.02758 -0.00682 -0.06043 64 2S 0.06367 0.34668 -0.06427 0.24529 -1.01455 65 7 H 1S -0.00890 -0.00605 -0.03258 -0.00369 -0.06482 66 2S -0.08243 -0.04664 -0.15241 0.05207 -0.88075 67 8 O 1S -0.00146 0.00027 0.01943 0.08202 0.00807 68 2S 0.00029 -0.00339 -0.04051 -0.13713 -0.02750 69 2PX 0.01640 -0.05144 -0.00709 0.14795 0.02967 70 2PY 0.00731 -0.19070 -0.00737 -0.16499 -0.02935 71 2PZ 0.00835 0.12449 -0.04585 -0.18189 -0.02079 72 3S 0.02600 0.01226 -0.18660 -0.92883 -0.00188 73 3PX 0.01664 -0.04659 0.01621 0.24122 0.11089 74 3PY 0.00470 -0.19933 -0.02390 -0.28735 -0.02992 75 3PZ 0.00701 0.13078 -0.05912 -0.33714 0.00283 76 4XX -0.00207 0.00761 0.00851 0.02994 0.00813 77 4YY -0.00078 -0.01033 0.00306 0.02566 -0.00556 78 4ZZ -0.00052 0.00090 0.00008 0.01631 -0.00088 79 4XY 0.00058 0.01494 -0.00366 0.00025 -0.00402 80 4XZ 0.00072 -0.01099 -0.00013 -0.00167 0.00036 81 4YZ 0.00067 0.00295 -0.00206 -0.01150 0.00200 82 9 H 1S -0.00215 0.00222 0.03721 0.16732 0.04073 83 2S -0.00871 0.00635 0.24428 1.38545 0.24955 84 10 C 1S 0.00903 0.00273 -0.00010 0.00146 0.00614 85 2S -0.01918 -0.00122 -0.00413 -0.01394 0.01318 86 2PX -0.00202 -0.01364 -0.23636 0.05219 0.04853 87 2PY -0.06978 0.01665 0.22734 -0.02137 -0.00348 88 2PZ 0.03463 0.02598 0.40819 -0.07125 -0.03128 89 3S -0.04879 0.04453 0.02391 0.06257 -0.22217 90 3PX 0.09329 -0.02239 -0.27301 0.03743 -0.00981 91 3PY 0.12218 -0.00508 0.20166 -0.07040 -0.02257 92 3PZ -0.01426 0.03777 0.36558 -0.04078 -0.05768 93 4XX 0.03339 0.00594 0.01136 0.00092 -0.00804 94 4YY -0.01675 0.00061 0.01057 -0.00566 0.00648 95 4ZZ -0.01782 -0.00057 -0.02206 0.00368 -0.00071 96 4XY 0.02624 -0.00076 -0.01192 0.00172 0.00589 97 4XZ -0.00248 0.00168 -0.00336 0.00059 -0.00718 98 4YZ 0.02118 -0.00121 0.00460 -0.00119 -0.00573 99 11 O 1S -0.00142 -0.00074 -0.00143 -0.00004 -0.00900 100 2S 0.01002 0.00565 -0.00095 0.00743 0.00992 101 2PX 0.26530 0.00483 0.16660 -0.04197 -0.00679 102 2PY 0.45881 -0.01172 -0.16881 0.00491 -0.00595 103 2PZ -0.22716 -0.02259 -0.28830 0.04134 0.04034 104 3S -0.01688 -0.01418 0.03295 -0.03478 0.12880 105 3PX 0.19163 0.01438 0.17167 -0.02890 -0.05351 106 3PY 0.31418 -0.01123 -0.17015 0.01201 0.00793 107 3PZ -0.15743 -0.02145 -0.30938 0.05064 0.00849 108 4XX -0.01206 0.00027 0.00087 0.00099 0.00032 109 4YY 0.00621 0.00112 0.00077 0.00134 -0.00740 110 4ZZ 0.01120 0.00078 -0.00548 0.00378 -0.00182 111 4XY -0.01143 0.00027 -0.00268 0.00031 -0.00199 112 4XZ 0.00100 -0.00075 -0.00025 -0.00023 0.00567 113 4YZ -0.01098 -0.00001 0.00127 -0.00064 -0.00113 114 12 C 1S 0.03117 -0.00689 -0.00077 0.01663 -0.07221 115 2S -0.05942 0.00452 0.00572 -0.02281 0.10017 116 2PX -0.05628 0.00024 -0.01132 0.02558 -0.01861 117 2PY 0.15017 -0.00953 0.00979 -0.01097 0.00388 118 2PZ -0.11151 -0.02726 0.02412 0.00233 -0.05528 119 3S -0.24509 0.11543 -0.01625 -0.21664 0.98462 120 3PX -0.05890 -0.02566 -0.06546 0.06879 0.08047 121 3PY 0.11024 -0.00053 0.09479 -0.07151 0.09785 122 3PZ -0.08910 -0.06522 0.17649 -0.02171 -0.13466 123 4XX 0.00434 -0.00012 -0.00649 0.00301 -0.01053 124 4YY -0.00362 -0.00361 -0.01927 0.00497 -0.00312 125 4ZZ 0.00435 0.00118 0.02671 -0.00440 -0.00122 126 4XY -0.00320 0.00139 0.01628 -0.00233 -0.01249 127 4XZ 0.00165 -0.00114 -0.00006 0.00040 -0.00156 128 4YZ 0.00296 -0.00155 -0.01372 0.00256 -0.00157 129 13 H 1S -0.01175 -0.00076 0.00628 0.00578 -0.05865 130 2S 0.05822 -0.00128 0.01494 0.05612 -0.52259 131 14 H 1S 0.03582 -0.00713 -0.10186 0.01848 0.02611 132 2S 0.06202 -0.05976 -0.36646 0.24428 -0.28204 133 15 H 1S 0.04454 0.00544 0.09828 -0.01782 0.00106 134 2S 0.06594 -0.09536 0.36017 0.02865 -0.50665 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.09741 0.14038 0.15474 0.16150 0.18479 1 1 N 1S -0.04843 0.06580 -0.03906 0.00715 0.04943 2 2S 0.07386 -0.10810 0.06640 -0.03072 -0.08867 3 2PX -0.03074 0.01833 0.01864 -0.01183 0.10546 4 2PY -0.13279 0.05198 -0.10212 -0.09889 -0.05755 5 2PZ 0.10213 -0.03819 0.04465 0.02374 0.04913 6 3S 0.64654 -0.91186 0.52067 0.05925 -0.68426 7 3PX -0.06549 0.05830 0.00083 0.10316 0.27504 8 3PY -0.28686 0.20048 -0.30531 -0.11468 -0.09240 9 3PZ 0.20910 -0.10333 0.16284 0.09848 0.14638 10 4XX -0.00047 0.01507 -0.02076 -0.00194 0.01558 11 4YY -0.02132 0.00499 -0.00092 0.00747 0.00024 12 4ZZ -0.01287 0.01622 0.00000 -0.00611 0.00989 13 4XY 0.01076 0.00423 -0.01268 0.01112 0.01627 14 4XZ -0.00750 0.00548 0.00845 -0.00025 0.00693 15 4YZ 0.00635 0.00816 0.00076 -0.00596 0.01675 16 2 C 1S 0.03595 -0.09253 0.01462 -0.01654 0.02325 17 2S -0.04404 0.12565 -0.04403 -0.01138 -0.03213 18 2PX -0.09196 0.00164 0.06692 -0.06277 0.19930 19 2PY -0.18244 -0.19575 0.16527 -0.11154 -0.24574 20 2PZ 0.15640 -0.12292 -0.15099 0.02842 0.05087 21 3S -0.55076 1.51629 -0.03462 0.42609 -0.37129 22 3PX -0.18116 -0.06542 0.20959 -0.06223 0.67675 23 3PY -0.45717 -0.55122 0.63294 -0.17742 -0.83021 24 3PZ 0.36809 -0.34039 -0.36994 0.15040 0.22316 25 4XX -0.00199 -0.01036 0.00308 -0.00329 -0.02598 26 4YY 0.00385 -0.00192 -0.00008 0.00461 0.01356 27 4ZZ 0.00587 -0.00749 -0.00317 -0.00741 0.01413 28 4XY -0.01017 -0.00173 0.00360 0.00360 -0.01094 29 4XZ 0.00697 -0.00766 -0.00062 -0.00072 -0.01943 30 4YZ -0.00429 0.00259 0.00642 -0.00531 -0.00033 31 3 C 1S -0.00776 -0.00421 -0.02465 0.01170 -0.07587 32 2S -0.00948 0.01798 -0.00645 -0.01988 0.06642 33 2PX 0.02146 -0.01751 -0.05648 -0.02204 0.05926 34 2PY 0.07238 0.02310 -0.14939 0.00674 0.01354 35 2PZ -0.04342 -0.02533 0.09414 0.01450 -0.07216 36 3S 0.20910 0.12310 0.56505 -0.24070 1.53853 37 3PX 0.00118 0.11064 -0.14010 -0.05867 0.19710 38 3PY 0.19124 0.16161 -0.03696 0.06309 0.14516 39 3PZ -0.12099 0.09030 0.26760 -0.07072 -0.05291 40 4XX -0.00250 -0.00678 0.00012 -0.00128 -0.00228 41 4YY 0.00193 0.00162 -0.00504 0.00129 0.00820 42 4ZZ -0.00034 0.00875 0.00163 -0.00259 -0.01635 43 4XY -0.00409 -0.00038 0.00988 0.00102 -0.00141 44 4XZ 0.00069 -0.00039 -0.00745 0.00281 -0.00015 45 4YZ -0.00415 0.00594 -0.00554 0.00064 -0.02123 46 4 O 1S 0.00439 0.01021 0.02368 -0.00705 0.04039 47 2S -0.00848 -0.02511 -0.05008 0.01088 -0.06100 48 2PX -0.02862 -0.02805 -0.02183 0.01378 -0.00887 49 2PY -0.05872 -0.04810 0.02653 -0.01335 0.04191 50 2PZ 0.05334 0.01355 0.02696 -0.01019 0.12375 51 3S -0.05809 -0.15324 -0.32352 0.11242 -0.59021 52 3PX -0.00975 0.00697 0.07824 0.00038 0.02476 53 3PY -0.06463 -0.01679 0.12969 -0.04805 0.11105 54 3PZ 0.08030 0.07116 0.09000 -0.04160 0.31207 55 4XX -0.00020 0.00225 0.00612 -0.00197 0.01098 56 4YY 0.00251 -0.00006 0.00732 -0.00131 0.01775 57 4ZZ -0.00064 -0.00798 -0.00927 0.00037 0.00609 58 4XY 0.00161 0.00162 0.00855 0.00020 -0.00267 59 4XZ -0.00093 -0.00207 -0.00891 0.00062 -0.00500 60 4YZ -0.00182 -0.00590 -0.00597 0.00311 -0.01089 61 5 H 1S 0.04894 -0.03783 -0.04477 0.00593 0.07077 62 2S 1.03129 -0.65602 -0.77795 0.11646 0.88473 63 6 H 1S -0.01954 -0.04560 0.04290 -0.00164 -0.04589 64 2S -0.36679 -1.36751 0.79032 -0.43132 -0.38863 65 7 H 1S -0.11078 0.05667 -0.03239 0.00659 -0.04489 66 2S -0.99277 0.71655 -0.67622 -0.24458 -0.08973 67 8 O 1S -0.00436 0.00116 0.00601 0.00026 0.01211 68 2S 0.00602 0.01625 -0.00592 0.00928 -0.00072 69 2PX -0.06398 0.00069 -0.05170 0.02074 -0.08310 70 2PY -0.02478 -0.06099 0.08512 -0.02173 -0.05398 71 2PZ 0.06098 -0.03932 -0.03854 -0.00315 -0.03138 72 3S 0.04113 -0.03869 -0.09008 -0.03688 -0.24335 73 3PX -0.11111 0.02690 -0.12843 0.02382 -0.19241 74 3PY -0.01359 -0.06469 0.06442 -0.02691 -0.04825 75 3PZ 0.05970 -0.02864 -0.07708 0.00340 -0.07695 76 4XX -0.00385 0.01504 -0.00531 0.00396 0.00889 77 4YY -0.00455 0.00262 0.00861 0.00190 0.00952 78 4ZZ 0.00028 0.00461 0.00212 0.00433 0.00396 79 4XY 0.00368 0.00087 -0.00730 -0.00010 0.00874 80 4XZ -0.00515 0.00219 0.00200 0.00084 0.00098 81 4YZ -0.00046 -0.00372 -0.00422 -0.00035 -0.01277 82 9 H 1S -0.02303 -0.00291 -0.02085 0.00684 -0.04511 83 2S -0.22120 0.12897 -0.18729 0.06409 -0.02814 84 10 C 1S -0.01349 -0.04256 0.02297 0.01060 -0.02025 85 2S 0.00231 0.02998 -0.07713 0.00339 0.07104 86 2PX 0.02065 -0.05957 0.02667 -0.07214 -0.11493 87 2PY -0.01281 0.00598 0.04717 -0.06871 -0.08804 88 2PZ -0.01119 -0.00161 0.09823 0.00178 0.07852 89 3S 0.24872 0.68726 -0.09580 -0.27683 0.05906 90 3PX 0.03173 0.01699 -0.06537 0.01937 -0.10702 91 3PY -0.06965 0.02361 0.02994 0.04562 -0.06999 92 3PZ -0.04363 0.08932 0.24927 -0.00167 0.20348 93 4XX -0.01197 -0.00460 0.00539 0.00601 -0.00494 94 4YY 0.00714 -0.00973 -0.00432 -0.00977 -0.00034 95 4ZZ -0.00273 0.00133 0.00144 0.00699 0.00382 96 4XY 0.00424 -0.00263 0.00361 -0.01922 0.00101 97 4XZ -0.01069 -0.00798 -0.00684 0.01705 -0.01189 98 4YZ 0.00259 0.00431 -0.00779 -0.00912 -0.00568 99 11 O 1S 0.00725 0.02393 0.00093 -0.01094 0.00529 100 2S -0.00679 -0.04236 0.00836 0.01626 -0.00732 101 2PX 0.00959 0.06225 -0.00439 -0.06168 0.08380 102 2PY -0.06240 0.00547 -0.05536 0.01882 0.05577 103 2PZ 0.06212 0.00763 -0.01446 -0.03569 -0.02389 104 3S -0.10697 -0.30273 -0.05607 0.12669 -0.06446 105 3PX 0.02888 0.14624 0.04322 -0.06852 0.10297 106 3PY -0.04140 -0.02768 -0.05901 0.03558 0.05331 107 3PZ 0.08057 0.06445 -0.04315 -0.05847 -0.04801 108 4XX 0.00521 0.00065 0.00318 -0.00164 0.00687 109 4YY 0.00312 0.00822 0.00127 -0.00514 -0.00171 110 4ZZ 0.00343 0.00532 0.00404 -0.00734 0.00263 111 4XY -0.00038 0.00292 0.00129 0.00621 0.00077 112 4XZ 0.00014 -0.00900 -0.00271 -0.00063 0.00003 113 4YZ 0.00261 0.00112 -0.00164 0.00212 0.00066 114 12 C 1S 0.06097 0.08274 0.03617 0.02374 -0.06591 115 2S -0.06437 -0.10560 -0.04881 -0.03414 0.08405 116 2PX 0.07627 0.06061 0.12500 -0.31164 0.08779 117 2PY -0.04978 -0.04234 -0.21920 -0.18098 0.01089 118 2PZ 0.14529 -0.02861 -0.16380 -0.08368 -0.19633 119 3S -1.00651 -1.30742 -0.65845 -0.47284 1.15123 120 3PX 0.20369 0.29202 0.42161 -1.10125 0.13964 121 3PY -0.07668 -0.10023 -0.67056 -0.56279 -0.12869 122 3PZ 0.36557 -0.07311 -0.49899 -0.33221 -0.60386 123 4XX 0.00444 -0.00324 0.00879 0.01484 0.00241 124 4YY 0.00395 0.00625 -0.00820 0.00141 -0.00412 125 4ZZ 0.00702 0.01017 0.00481 -0.01190 -0.00967 126 4XY -0.00560 -0.00621 -0.00423 0.01873 0.00469 127 4XZ 0.00201 -0.00813 -0.00728 0.00250 -0.00210 128 4YZ 0.00304 -0.00080 0.00102 0.00175 -0.00317 129 13 H 1S -0.00668 -0.03033 -0.00445 0.13573 0.02169 130 2S 0.11821 0.26341 0.28902 1.89961 -0.46206 131 14 H 1S 0.02162 0.04814 0.06323 -0.04252 -0.00848 132 2S 0.48844 0.92137 1.38763 -0.38575 0.08806 133 15 H 1S 0.02616 0.02599 -0.00727 -0.05815 -0.06699 134 2S 0.86247 0.51913 -0.43752 -0.64202 -1.26778 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18739 0.22996 0.23636 0.28687 0.32565 1 1 N 1S 0.04659 -0.02320 0.04431 -0.02581 0.01248 2 2S -0.07901 0.05452 -0.08105 0.01952 0.04133 3 2PX 0.23315 -0.13695 -0.06569 -0.04703 0.15976 4 2PY -0.09228 0.10917 -0.20915 0.10361 0.02374 5 2PZ 0.21319 0.11895 0.09723 0.01563 0.04890 6 3S -0.64373 0.21590 -0.66310 0.44693 -0.71445 7 3PX 0.68460 -0.14404 -0.12008 -0.14268 0.94278 8 3PY -0.23408 0.16814 -0.74960 0.27642 -0.36368 9 3PZ 0.50230 0.30634 0.36194 0.08558 0.57410 10 4XX 0.02155 -0.02190 0.00235 -0.02918 -0.01497 11 4YY -0.00892 -0.00425 0.01160 -0.00416 0.04017 12 4ZZ 0.01037 0.01898 0.00004 0.00548 0.01002 13 4XY -0.01227 0.00705 0.01169 0.00186 0.01232 14 4XZ 0.01466 -0.00156 -0.01072 -0.00628 -0.00707 15 4YZ 0.00124 -0.00568 0.00312 0.00590 -0.02368 16 2 C 1S -0.06940 0.06348 -0.00385 0.08175 -0.03775 17 2S 0.11481 -0.08893 0.00772 -0.09817 -0.05031 18 2PX 0.27701 0.07837 0.10405 -0.05373 -0.09836 19 2PY 0.04816 -0.08040 0.12315 -0.06836 -0.02141 20 2PZ 0.04384 -0.31721 -0.02165 -0.05396 -0.01057 21 3S 1.05366 -0.82803 0.03286 -1.57589 1.49795 22 3PX 1.10133 0.60306 0.54337 0.29951 0.68805 23 3PY 0.08348 -0.40363 0.25221 -0.79922 -0.10651 24 3PZ 0.00302 -0.99389 -0.10436 -1.02066 0.58945 25 4XX -0.03049 0.02040 -0.01734 0.01289 -0.00029 26 4YY 0.01597 -0.00866 0.00644 -0.01212 0.01010 27 4ZZ 0.00855 0.00173 0.01524 0.02063 -0.00990 28 4XY 0.01252 -0.01486 -0.01388 -0.01453 0.02532 29 4XZ -0.01723 -0.00395 -0.00204 -0.00742 -0.00138 30 4YZ 0.01164 0.01548 -0.00196 0.03669 -0.00145 31 3 C 1S 0.01434 -0.14082 0.00580 0.01027 0.01062 32 2S 0.00345 0.24721 0.01797 0.06843 -0.05607 33 2PX 0.13164 -0.07846 0.10476 0.48376 -0.04152 34 2PY -0.01507 -0.06620 -0.03948 -0.24858 0.04310 35 2PZ 0.03187 -0.20838 0.00251 -0.15887 0.07927 36 3S -0.12774 2.20164 -0.11432 -0.16357 -0.05221 37 3PX 0.27894 0.04641 0.16210 1.60928 -0.50032 38 3PY -0.14348 -0.40646 -0.21920 -0.79097 0.22163 39 3PZ 0.03249 -0.45229 -0.06839 -0.65709 -0.00284 40 4XX 0.02677 -0.02518 0.01430 0.00920 0.01360 41 4YY -0.00591 0.01382 -0.00584 -0.01082 -0.00161 42 4ZZ -0.01319 -0.00021 -0.00318 0.01064 -0.01179 43 4XY -0.00553 0.01098 -0.00204 0.00036 0.00048 44 4XZ 0.00045 -0.01054 -0.00022 0.01902 0.00003 45 4YZ -0.00606 -0.01769 -0.00341 0.01812 -0.00981 46 4 O 1S 0.00412 0.02289 -0.00378 -0.03598 0.01035 47 2S -0.01519 -0.04542 -0.00110 0.05983 -0.04042 48 2PX -0.02594 0.06859 -0.02905 -0.22548 0.04611 49 2PY 0.03652 0.07979 0.03881 0.02324 -0.02356 50 2PZ 0.02533 0.09616 -0.00386 -0.03963 0.04093 51 3S -0.00271 -0.24946 0.12070 0.56697 -0.01944 52 3PX -0.09137 0.05524 -0.08287 -0.53077 0.08342 53 3PY 0.06088 0.11983 0.03051 0.01804 -0.02448 54 3PZ 0.01237 0.17391 -0.04158 -0.18083 0.02582 55 4XX 0.00065 -0.00078 -0.00134 -0.01420 -0.00009 56 4YY -0.00374 0.00855 -0.00436 -0.00880 0.00090 57 4ZZ 0.00170 0.00784 0.00073 -0.00382 -0.00134 58 4XY -0.00291 0.00219 -0.00227 -0.00434 0.00191 59 4XZ -0.00232 0.00188 -0.00077 -0.00471 -0.00567 60 4YZ 0.00402 -0.00868 0.00530 0.01335 0.00040 61 5 H 1S -0.01387 -0.07081 0.04592 -0.05553 0.00805 62 2S -0.63992 -0.61427 -0.29980 0.12234 -0.01688 63 6 H 1S 0.06455 -0.01579 -0.02168 -0.03124 0.07233 64 2S 0.28575 -0.02876 0.48123 -0.19511 -0.26307 65 7 H 1S -0.01880 0.02801 -0.01563 0.01999 0.10265 66 2S -0.59476 -0.04563 -0.57752 0.15007 -0.22786 67 8 O 1S -0.01940 0.04539 -0.01225 -0.05258 0.00213 68 2S 0.07253 -0.10153 0.03742 0.08713 0.05839 69 2PX 0.17365 -0.27963 0.08113 0.20518 0.02966 70 2PY -0.05335 0.05707 -0.00205 -0.00014 -0.03804 71 2PZ -0.06471 -0.05443 -0.00941 0.11429 -0.05120 72 3S 0.09618 -0.50988 0.09715 0.84603 -0.30984 73 3PX 0.27713 -0.53116 0.13150 0.53454 -0.06959 74 3PY -0.07218 0.11969 0.00909 0.05858 -0.05277 75 3PZ -0.02243 -0.07413 0.02562 0.34259 -0.08798 76 4XX 0.00575 0.02144 -0.00001 0.00155 0.00706 77 4YY 0.00797 0.00356 0.00225 -0.01954 0.02202 78 4ZZ 0.00499 -0.00742 0.00178 -0.01715 0.02071 79 4XY 0.00593 -0.00240 0.00066 -0.01775 0.00915 80 4XZ 0.01113 0.00078 0.00266 -0.01317 0.00784 81 4YZ -0.00341 -0.00971 0.00038 0.01133 -0.00621 82 9 H 1S -0.00390 -0.04239 0.00277 0.09061 -0.04168 83 2S 0.39015 -0.27034 0.12681 0.29332 0.03775 84 10 C 1S 0.02874 0.01110 -0.13965 0.02904 0.04081 85 2S -0.04997 -0.01118 0.20150 -0.03447 0.05361 86 2PX 0.06171 0.07641 -0.09318 -0.00972 -0.12915 87 2PY -0.17725 -0.00550 0.17484 0.05302 0.09628 88 2PZ 0.04183 -0.12695 -0.17855 0.01890 -0.11740 89 3S -0.60444 -0.23795 2.61051 -0.65873 -1.53951 90 3PX 0.24896 0.01287 -0.43763 -0.18815 -1.67922 91 3PY -0.38890 0.06494 0.72518 0.14907 1.25615 92 3PZ 0.17016 -0.39320 -0.74128 -0.27106 -1.59055 93 4XX -0.01375 0.00558 -0.01081 0.00789 -0.00032 94 4YY 0.02149 -0.00575 -0.00436 -0.01101 0.00714 95 4ZZ -0.00619 -0.00002 0.00331 0.00276 -0.01183 96 4XY 0.00301 0.00159 -0.01143 0.00595 0.00805 97 4XZ -0.01040 0.00409 -0.01173 0.00027 0.01308 98 4YZ -0.00113 -0.00525 0.00387 -0.00812 -0.01021 99 11 O 1S 0.01487 -0.01406 0.01356 -0.02606 -0.11550 100 2S -0.03340 0.01172 -0.04544 0.02822 0.10210 101 2PX 0.04724 -0.06761 0.06860 -0.05319 -0.10954 102 2PY 0.05515 -0.00332 -0.05404 -0.01281 0.01911 103 2PZ 0.04670 0.02838 0.09405 -0.03660 -0.08003 104 3S -0.16883 0.26646 -0.04245 0.48030 2.42815 105 3PX 0.08014 -0.15812 0.06495 -0.19753 -0.82794 106 3PY 0.09489 0.02385 -0.13725 0.01675 0.07630 107 3PZ 0.07070 0.02754 0.14657 -0.10794 -0.54401 108 4XX 0.00024 -0.00658 -0.00212 -0.00251 -0.01980 109 4YY 0.00597 -0.00821 -0.00808 -0.01416 -0.06467 110 4ZZ -0.00091 -0.00433 0.00171 -0.01139 -0.04882 111 4XY 0.00473 0.00085 -0.00420 -0.00263 -0.00783 112 4XZ 0.00058 0.00402 -0.00270 0.00489 0.04234 113 4YZ 0.00243 -0.00200 0.00675 -0.00632 -0.00776 114 12 C 1S -0.02322 0.00995 0.07893 0.00427 0.01648 115 2S 0.01651 0.01071 -0.05001 -0.00187 0.05128 116 2PX -0.05089 -0.14201 -0.07975 0.01749 0.17257 117 2PY -0.03776 0.04368 0.17781 -0.07534 -0.06336 118 2PZ 0.18640 0.14794 -0.09880 -0.02181 0.10691 119 3S 0.37612 -0.32930 -1.52324 -0.16419 -1.10036 120 3PX -0.12711 -0.27542 -0.18501 0.20061 0.50096 121 3PY -0.30953 0.23623 1.40185 -0.12224 0.71903 122 3PZ 0.73219 0.40267 -0.73237 -0.07211 -0.12946 123 4XX 0.00363 -0.00289 -0.01450 0.00623 0.00731 124 4YY -0.01320 0.01019 0.03032 0.00288 0.01538 125 4ZZ 0.00402 -0.00099 0.00116 -0.00659 -0.01123 126 4XY -0.00111 -0.00352 -0.00345 -0.00363 0.02747 127 4XZ 0.00290 0.00405 -0.00362 -0.00499 -0.00348 128 4YZ 0.01240 0.00453 -0.02643 0.00471 -0.00420 129 13 H 1S 0.00065 -0.00241 -0.04833 0.00189 0.07461 130 2S 0.05092 0.27000 0.12565 0.00835 -0.44034 131 14 H 1S 0.00303 -0.00487 -0.05723 0.07482 -0.04686 132 2S -0.44846 -0.55721 -0.24783 0.32637 0.30193 133 15 H 1S 0.05497 0.02077 -0.05620 -0.02769 -0.04933 134 2S 0.70535 0.61668 -0.05203 -0.08947 0.30984 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.35241 0.36948 0.48076 0.49925 0.53022 1 1 N 1S -0.04373 -0.06688 0.00011 -0.01838 0.00867 2 2S 0.00325 0.11359 -0.06239 0.01724 -0.07084 3 2PX 0.02850 0.28183 -0.09357 0.08303 0.10197 4 2PY -0.02748 0.20324 -0.04463 0.07319 -0.05214 5 2PZ -0.11433 0.02229 0.07476 0.02327 -0.08230 6 3S 1.08701 1.50116 -0.27387 -0.33535 0.44396 7 3PX -0.57088 1.53801 0.01319 -0.09281 -0.19644 8 3PY 0.17060 1.01826 -0.04401 -0.12098 0.05364 9 3PZ -0.35716 0.29963 -0.03181 0.14474 -0.01371 10 4XX -0.01509 -0.01553 -0.07390 -0.04455 0.06715 11 4YY -0.02084 -0.01481 0.01746 -0.01576 -0.03423 12 4ZZ -0.01440 0.00023 0.00416 0.00934 -0.02903 13 4XY -0.02854 -0.02381 -0.03336 -0.03555 -0.02440 14 4XZ -0.02967 0.02021 -0.03933 -0.06520 0.00994 15 4YZ 0.00266 -0.01482 -0.01352 0.02915 0.00302 16 2 C 1S 0.01874 -0.01454 0.00579 -0.00070 0.00143 17 2S -0.11459 0.03619 -0.10172 0.04257 0.17211 18 2PX -0.13283 0.10251 -0.31643 -0.46034 0.20179 19 2PY -0.02940 -0.10363 -0.14621 0.36756 0.10340 20 2PZ -0.09689 0.07639 0.05468 0.25062 0.32913 21 3S 0.30212 0.54239 -0.11404 -0.48442 -0.69329 22 3PX -1.59134 0.54216 0.61489 0.65521 -0.61152 23 3PY 0.16119 -0.43410 0.12301 -0.72696 -0.37428 24 3PZ -0.62362 0.46952 -0.20967 -0.61511 -0.92354 25 4XX -0.02609 0.01033 0.02496 -0.00433 -0.00454 26 4YY -0.00670 0.00178 0.01788 -0.01762 -0.00319 27 4ZZ 0.01717 -0.00117 -0.04467 0.02741 0.01759 28 4XY 0.01342 0.02176 0.04465 0.00903 -0.00959 29 4XZ 0.01232 -0.00968 0.01179 0.01431 0.00815 30 4YZ 0.02783 0.01367 0.02395 -0.01647 0.02155 31 3 C 1S 0.00870 -0.00915 -0.00373 0.01143 -0.00048 32 2S -0.16373 0.03128 0.09449 0.13543 0.26171 33 2PX 0.30409 0.01811 -0.37429 -0.36434 -0.42943 34 2PY 0.09492 -0.00037 -0.32644 0.46752 -0.11494 35 2PZ 0.19469 0.00710 0.14680 -0.20638 -0.04296 36 3S 0.82535 0.05779 -0.21022 0.26986 -0.34462 37 3PX 1.09902 -0.25339 0.61082 1.01954 1.35457 38 3PY 1.18109 0.00231 0.00647 -0.72235 0.02959 39 3PZ 2.54390 -0.38206 -0.55649 0.21267 0.22865 40 4XX 0.00624 0.01082 -0.01545 0.00178 -0.00432 41 4YY -0.00280 0.00632 -0.00144 0.01975 0.01078 42 4ZZ 0.00014 -0.02012 0.01222 0.02021 0.02957 43 4XY 0.00010 -0.00218 0.00660 -0.05024 -0.01819 44 4XZ 0.00751 0.00636 -0.02872 -0.04250 -0.03439 45 4YZ 0.00033 -0.01265 0.01844 0.04628 0.03056 46 4 O 1S 0.10605 -0.00695 -0.01581 0.00072 -0.00458 47 2S -0.10890 0.01677 -0.01776 -0.01083 -0.01233 48 2PX -0.04803 0.05139 -0.07176 0.03480 -0.08869 49 2PY 0.09097 0.00216 -0.02694 0.02306 -0.02549 50 2PZ 0.05954 0.03069 0.01745 -0.03110 -0.02539 51 3S -2.46155 0.21428 0.39379 -0.06762 -0.09257 52 3PX 0.14658 0.00066 -0.10346 -0.11554 -0.12829 53 3PY 0.48335 -0.06978 -0.07675 0.08966 0.02096 54 3PZ 0.80296 -0.04002 -0.12278 0.01426 -0.00241 55 4XX 0.04975 -0.00769 0.00303 0.01825 0.01573 56 4YY 0.04162 0.00705 -0.01387 -0.03787 -0.02203 57 4ZZ 0.00745 0.01222 -0.04203 -0.00002 -0.03724 58 4XY -0.02031 -0.00029 0.01794 -0.00216 0.01296 59 4XZ -0.02781 0.00367 0.01161 0.03441 0.02583 60 4YZ -0.02911 0.00815 0.01145 -0.02701 -0.00897 61 5 H 1S -0.04158 -0.01018 -0.18048 0.09543 -0.07012 62 2S -0.21789 0.40315 -0.10581 0.00176 -0.03897 63 6 H 1S 0.03060 0.09706 0.22989 -0.08751 -0.06504 64 2S -0.41069 -0.21506 -0.03714 -0.15759 -0.17396 65 7 H 1S -0.04161 0.03189 0.11203 -0.13301 -0.04636 66 2S 0.09464 0.18864 -0.23681 -0.09769 0.14508 67 8 O 1S -0.04854 0.00529 -0.00076 -0.00941 -0.00345 68 2S 0.03402 0.02866 -0.01586 -0.00796 -0.11257 69 2PX 0.07390 0.01401 -0.05095 -0.04854 -0.11573 70 2PY -0.03130 -0.02619 -0.04141 -0.01936 -0.02254 71 2PZ 0.00058 -0.01106 -0.03939 -0.12027 -0.00719 72 3S 1.02615 -0.25660 0.18886 0.43568 0.78560 73 3PX 0.52713 -0.09685 0.04505 0.14950 0.22681 74 3PY -0.18713 -0.00994 -0.00745 0.06540 -0.00505 75 3PZ -0.10095 -0.01072 0.11040 0.06521 0.10371 76 4XX -0.04488 0.00658 0.03287 0.04890 0.03493 77 4YY -0.01920 0.01526 -0.02520 -0.03429 -0.06551 78 4ZZ -0.01508 0.00997 -0.00323 -0.01844 -0.04061 79 4XY 0.01152 0.00464 -0.01806 0.02674 -0.02053 80 4XZ -0.00611 0.00289 0.03469 0.04882 0.03253 81 4YZ -0.00120 -0.00455 -0.00952 0.00746 0.00942 82 9 H 1S -0.03490 -0.01800 -0.03289 -0.13023 0.00832 83 2S -0.02366 0.03114 0.18345 0.34861 0.19176 84 10 C 1S 0.01126 0.04620 -0.01850 0.00833 0.00555 85 2S -0.12164 0.01398 -0.24671 -0.23114 0.05549 86 2PX 0.17790 0.29038 0.21225 0.09713 0.22234 87 2PY 0.08138 0.47402 0.17769 0.18577 -0.25695 88 2PZ -0.12612 -0.03342 -0.06381 0.15697 -0.42195 89 3S 0.21567 -1.00887 0.58656 0.37378 -0.10344 90 3PX 0.11452 1.87131 0.19114 -0.40435 -0.56110 91 3PY -0.18216 1.83812 -0.50864 -0.22127 0.30030 92 3PZ 0.20296 0.24228 0.41711 -0.27341 0.12951 93 4XX 0.00398 0.00941 0.02099 0.00185 -0.03145 94 4YY -0.00500 0.03146 -0.07098 -0.02258 0.05071 95 4ZZ -0.01026 -0.00913 -0.00793 -0.00854 -0.01060 96 4XY -0.00162 0.02870 -0.01258 0.02361 -0.00506 97 4XZ 0.00898 0.00998 0.00136 -0.00837 -0.00136 98 4YZ 0.01723 -0.01365 0.04002 0.01076 -0.01404 99 11 O 1S 0.00501 0.02301 0.02330 -0.00054 -0.01477 100 2S 0.03103 -0.02517 -0.01262 -0.00123 0.01792 101 2PX -0.05262 -0.04790 -0.02755 -0.03076 0.05927 102 2PY -0.03272 -0.14532 -0.00980 -0.05571 0.02213 103 2PZ 0.00728 0.03374 0.00786 0.00995 -0.04220 104 3S -0.26164 -0.56575 -0.58006 0.12369 0.35796 105 3PX 0.05223 -0.05617 0.22806 0.01633 -0.11217 106 3PY -0.02254 -0.48952 0.00082 0.03447 0.02874 107 3PZ 0.05208 0.19411 0.13692 0.00129 -0.11926 108 4XX -0.00391 -0.00370 -0.01245 -0.00010 -0.01395 109 4YY 0.01671 0.02000 0.01730 0.00659 -0.00792 110 4ZZ 0.02125 -0.00117 0.02528 0.00061 0.01602 111 4XY -0.00450 0.00516 -0.01350 -0.01560 0.01700 112 4XZ -0.00184 -0.00535 -0.01459 -0.00732 0.02903 113 4YZ -0.00295 -0.00880 -0.00096 -0.01375 0.00582 114 12 C 1S -0.00698 0.02435 0.00151 0.00460 -0.00578 115 2S -0.01936 0.01630 -0.19179 -0.01834 0.09594 116 2PX -0.06449 0.02583 0.21801 -0.20307 0.06666 117 2PY 0.09209 -0.09459 0.44745 0.03449 -0.38323 118 2PZ -0.01179 -0.00806 -0.11126 -0.09919 -0.13219 119 3S 0.31446 -0.65988 0.67758 -0.11978 -0.17235 120 3PX -0.29064 -0.83481 -0.50909 0.53373 -0.09017 121 3PY 0.04508 0.46669 -0.48975 -0.05771 0.64669 122 3PZ 0.20907 -0.85617 0.10064 0.01235 0.35492 123 4XX -0.00767 -0.00034 0.01314 0.00145 -0.03396 124 4YY -0.00450 0.00317 -0.00658 -0.00460 0.00564 125 4ZZ 0.00625 0.01236 -0.03511 -0.00112 0.03796 126 4XY 0.00306 -0.03084 0.03269 -0.03100 0.01565 127 4XZ 0.00535 0.03258 0.01602 -0.02069 0.02020 128 4YZ -0.00775 -0.03352 -0.01108 0.01194 0.00125 129 13 H 1S 0.00619 -0.09048 0.18748 -0.09704 -0.04288 130 2S 0.12112 0.43223 -0.02577 -0.03612 -0.01850 131 14 H 1S -0.06892 -0.05329 -0.11865 0.19010 -0.19815 132 2S -0.52416 -0.12991 -0.25436 0.15968 -0.17296 133 15 H 1S 0.05076 -0.02636 -0.08699 -0.03505 0.19800 134 2S 0.12472 -0.52918 -0.10512 -0.03988 0.14094 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.54543 0.57712 0.59204 0.62045 0.64663 1 1 N 1S -0.01251 -0.01073 -0.02473 0.00380 0.00119 2 2S 0.10880 0.12299 0.11632 -0.02168 0.00009 3 2PX 0.02506 -0.08973 -0.15292 -0.24048 0.01021 4 2PY -0.00105 0.17696 0.08793 0.11836 -0.16980 5 2PZ -0.04125 0.04717 -0.05193 0.24215 -0.16966 6 3S -0.45225 0.01199 -0.37949 -0.55805 0.94445 7 3PX 0.40971 0.38476 0.03619 0.21982 0.48734 8 3PY -0.12575 0.07311 -0.19916 -0.12938 0.53532 9 3PZ 0.01577 0.07841 -0.00375 0.02524 0.18533 10 4XX -0.02510 -0.00342 -0.01810 -0.03757 0.01213 11 4YY 0.02642 0.05449 -0.02099 -0.01616 0.03547 12 4ZZ 0.02046 -0.01624 0.02050 0.00900 -0.00469 13 4XY 0.04101 0.07139 -0.00037 -0.01926 0.08118 14 4XZ -0.04596 -0.02868 -0.02919 -0.00483 0.01990 15 4YZ -0.00103 0.01641 0.06032 0.00223 -0.02850 16 2 C 1S 0.01161 0.00461 0.01625 -0.01243 -0.00672 17 2S -0.26940 0.02199 -0.13793 0.06534 0.06778 18 2PX -0.13155 -0.37590 -0.34499 -0.31607 -0.17387 19 2PY -0.11241 0.35625 0.05494 0.04512 0.07787 20 2PZ -0.59355 -0.06750 -0.28861 0.26018 0.18270 21 3S 0.29504 0.11240 -0.04594 0.48455 0.58118 22 3PX 0.77973 0.72958 0.51094 0.85002 0.24825 23 3PY 0.12543 -0.80981 -0.02237 0.07501 -0.00576 24 3PZ 1.34687 0.45325 0.40081 -0.39609 -0.22341 25 4XX -0.00582 -0.01370 0.00957 0.04920 0.03507 26 4YY 0.00536 0.00392 -0.00194 -0.01677 0.00269 27 4ZZ -0.02140 0.03025 -0.00659 -0.01236 -0.02410 28 4XY 0.00035 -0.03336 -0.01506 -0.01521 -0.04059 29 4XZ -0.00885 0.00995 0.02864 0.00494 -0.03502 30 4YZ -0.05593 -0.02015 -0.02319 0.02731 0.01271 31 3 C 1S -0.00316 0.00630 -0.00303 0.03279 0.03993 32 2S -0.11730 0.01595 -0.00504 -0.45851 -0.11810 33 2PX 0.03314 0.07161 -0.10722 0.35508 0.05707 34 2PY 0.24871 -0.37515 -0.10294 0.06999 -0.10709 35 2PZ -0.28437 0.38327 0.12157 -0.19003 -0.41553 36 3S -0.50906 0.52916 0.00871 1.24182 0.14805 37 3PX -0.57705 -0.25702 0.27847 -1.20149 -0.40670 38 3PY -0.70109 0.76017 0.09018 -0.11550 0.33329 39 3PZ -0.64923 -0.64074 -0.29855 0.22057 0.81019 40 4XX -0.05068 0.03713 -0.01724 -0.00402 -0.01703 41 4YY -0.00320 -0.00098 -0.00208 -0.02233 0.00023 42 4ZZ -0.00706 0.00654 0.00061 0.03998 0.06547 43 4XY 0.03016 -0.02281 0.00692 -0.00040 0.00074 44 4XZ 0.03100 -0.01202 -0.00167 0.00512 0.00744 45 4YZ -0.01793 0.00553 -0.00081 0.06169 0.08036 46 4 O 1S -0.03104 0.01111 0.00202 -0.00734 -0.01021 47 2S -0.02041 -0.00547 -0.01852 0.06016 0.05295 48 2PX -0.17408 0.11031 -0.01427 0.08911 0.05181 49 2PY 0.02292 -0.08638 0.04113 -0.10244 -0.09073 50 2PZ -0.01574 0.07889 0.01090 -0.14577 -0.21247 51 3S 0.92076 -0.09775 0.06907 -0.22200 -0.37195 52 3PX -0.00377 0.03283 -0.06947 0.22417 0.09361 53 3PY -0.13511 -0.02765 -0.04380 0.07449 0.00078 54 3PZ -0.32471 0.16108 0.03898 0.04629 0.03779 55 4XX -0.02782 -0.00084 0.00037 0.00644 0.02174 56 4YY -0.04142 0.03545 0.00686 -0.00197 -0.00547 57 4ZZ -0.00700 -0.01083 -0.01091 -0.01574 -0.05102 58 4XY -0.01405 0.00530 -0.00406 -0.00293 -0.01796 59 4XZ -0.01677 0.00616 0.00498 -0.03689 -0.03106 60 4YZ -0.00447 0.02039 0.00774 -0.04306 -0.05765 61 5 H 1S 0.24374 0.13413 0.06543 -0.20615 -0.07992 62 2S 0.28446 0.20609 0.00293 -0.14721 -0.08790 63 6 H 1S 0.00074 -0.08308 0.01815 -0.09685 -0.05865 64 2S 0.22734 -0.02172 0.16378 0.09111 0.11089 65 7 H 1S -0.08924 -0.04258 -0.30003 0.03083 0.11935 66 2S -0.12759 0.12277 0.13761 -0.10921 0.07359 67 8 O 1S 0.00877 -0.00619 -0.00602 0.00171 -0.00180 68 2S 0.06089 0.12818 0.07305 0.04884 0.08447 69 2PX 0.06112 0.03717 0.01032 0.05394 -0.04336 70 2PY 0.04867 -0.15040 -0.06146 0.10409 0.05026 71 2PZ -0.04184 0.01980 -0.02639 -0.00409 -0.08243 72 3S -0.41508 -0.42924 -0.02609 -0.64714 -0.14739 73 3PX -0.13776 -0.11845 0.03508 -0.20579 0.04017 74 3PY 0.07400 -0.02977 0.00980 -0.04586 -0.08563 75 3PZ 0.04541 0.00117 0.06786 -0.16662 -0.07389 76 4XX 0.04615 -0.01616 0.02865 -0.06140 0.02937 77 4YY 0.03177 0.05075 0.01444 0.03938 0.02275 78 4ZZ -0.00109 0.04354 0.01495 0.02695 0.01955 79 4XY 0.00002 0.01230 -0.00030 0.02059 -0.00172 80 4XZ -0.01205 0.02285 0.02085 -0.04036 -0.00708 81 4YZ -0.00353 -0.01529 -0.00821 -0.01071 -0.00154 82 9 H 1S 0.04845 -0.13588 -0.04961 -0.04343 -0.03267 83 2S 0.00098 0.06690 0.13121 -0.23790 -0.08703 84 10 C 1S 0.00269 -0.00270 0.02886 0.00086 -0.00180 85 2S -0.03242 0.26319 -0.20137 -0.13001 0.29891 86 2PX 0.19413 -0.14778 0.13262 0.08719 -0.07090 87 2PY -0.19884 -0.25504 -0.19506 0.05587 -0.38620 88 2PZ -0.28618 -0.05259 0.21375 -0.00587 -0.29339 89 3S -0.02491 -0.67985 1.55167 0.43813 -0.77927 90 3PX 0.16096 0.56032 0.41701 0.02041 1.08620 91 3PY 0.43516 0.84050 0.18668 -0.46447 1.43790 92 3PZ 0.40890 -0.07751 0.15439 -0.02746 0.86747 93 4XX 0.02097 0.02566 0.00546 0.00294 0.01374 94 4YY -0.01593 0.00473 0.06242 -0.00626 -0.00915 95 4ZZ -0.00674 0.00310 -0.00347 0.00412 0.02538 96 4XY 0.00274 0.01252 0.00512 -0.01111 -0.01883 97 4XZ 0.00764 -0.00109 0.01353 0.01322 0.00872 98 4YZ 0.02775 0.01253 -0.07079 -0.01727 -0.02096 99 11 O 1S 0.00975 0.00237 0.02734 0.00819 0.01038 100 2S -0.00663 -0.03534 -0.00478 -0.04377 -0.01505 101 2PX -0.02970 -0.04455 0.03655 0.02673 -0.00773 102 2PY -0.09113 -0.13136 0.14680 0.06997 -0.07552 103 2PZ -0.01112 0.03376 -0.02333 -0.04021 -0.06558 104 3S -0.22234 0.06657 -0.74669 -0.15588 -0.41474 105 3PX 0.07872 -0.08399 0.33978 0.09491 0.04790 106 3PY -0.08212 -0.11816 -0.09028 0.06401 -0.24712 107 3PZ 0.04688 0.02883 0.22930 0.11241 0.04620 108 4XX -0.02227 -0.00953 0.02072 -0.02210 -0.00082 109 4YY 0.00912 -0.00521 0.00037 0.00208 -0.02323 110 4ZZ 0.02392 -0.01075 0.00593 -0.01431 0.01241 111 4XY 0.00687 0.01085 0.02189 0.00047 0.03512 112 4XZ 0.00447 0.00547 -0.01351 -0.00423 -0.00750 113 4YZ 0.00762 0.00504 0.02282 0.01507 0.00807 114 12 C 1S 0.00725 0.00069 -0.03044 -0.00355 0.00523 115 2S -0.07925 0.05868 0.25374 0.03577 -0.01103 116 2PX 0.17126 -0.12229 0.20080 0.22340 0.12539 117 2PY 0.06611 0.08124 -0.51441 -0.27584 0.24547 118 2PZ -0.27458 -0.20474 0.54634 -0.26866 0.37901 119 3S -0.05636 -0.37483 -0.22515 0.11853 -0.23954 120 3PX -0.31968 -0.02237 -0.62181 -0.43845 -0.51690 121 3PY -0.09355 -0.00981 0.81123 0.50246 -0.62010 122 3PZ 0.32824 0.32457 -1.03839 0.64544 -1.26755 123 4XX -0.00809 -0.01803 0.04105 -0.02382 0.06409 124 4YY -0.02221 -0.01949 -0.00943 0.02368 -0.01347 125 4ZZ 0.01636 0.04687 -0.02115 0.01208 -0.05043 126 4XY 0.01175 -0.02033 0.00733 0.04685 -0.01342 127 4XZ 0.02749 0.01782 0.00677 0.04656 -0.00449 128 4YZ 0.01355 0.01865 -0.00632 0.00912 -0.01800 129 13 H 1S 0.03868 -0.10412 0.01399 0.07872 0.09459 130 2S 0.06541 0.11288 0.06588 -0.07761 0.28806 131 14 H 1S -0.11109 -0.00045 -0.12375 -0.25866 0.13542 132 2S -0.00789 -0.08579 -0.27071 -0.12551 0.12482 133 15 H 1S 0.15581 0.21860 -0.21822 0.07839 -0.19493 134 2S -0.01186 0.02150 -0.31618 0.16575 -0.47912 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64843 0.67237 0.68941 0.71615 0.75381 1 1 N 1S 0.00011 0.00041 0.00803 -0.01253 0.00735 2 2S -0.02722 0.01935 -0.07545 -0.21282 -0.14414 3 2PX -0.20695 -0.03181 0.01180 0.29257 0.10807 4 2PY -0.13369 0.04268 0.08059 -0.09020 -0.06798 5 2PZ -0.10641 0.04455 -0.08267 0.18883 -0.14947 6 3S 1.20550 0.43606 0.36093 1.46917 0.17884 7 3PX 0.13996 0.11217 0.18130 -0.47302 -0.23119 8 3PY 0.51877 0.02321 -0.07336 0.50648 0.01618 9 3PZ 0.05902 -0.03323 0.30929 -0.13628 0.27034 10 4XX 0.02510 0.02651 0.01574 -0.00185 -0.04359 11 4YY 0.05336 0.02566 -0.02140 -0.03733 -0.00137 12 4ZZ -0.04363 -0.02570 -0.00222 -0.05443 -0.00990 13 4XY 0.06250 0.00855 0.00543 0.01574 -0.00481 14 4XZ 0.00929 -0.00127 0.02361 -0.01309 -0.00760 15 4YZ -0.02664 0.01048 -0.00370 0.03336 -0.03422 16 2 C 1S 0.01461 0.00726 -0.00158 -0.04360 0.00179 17 2S 0.06090 -0.14702 -0.03798 0.16775 -0.03613 18 2PX -0.11031 0.19111 0.00098 0.07879 -0.00268 19 2PY -0.07538 0.01043 0.01427 0.20695 -0.10865 20 2PZ 0.10567 -0.11556 0.03328 -0.07719 -0.00631 21 3S -0.47975 1.04431 -0.00282 -1.34567 -0.25113 22 3PX -0.08928 -1.00824 0.01978 -0.29635 0.24446 23 3PY 0.30429 0.25490 -0.17154 -0.96750 0.22286 24 3PZ -0.62900 0.45542 -0.43339 -1.00492 -0.13382 25 4XX -0.01252 0.01240 0.01627 -0.06230 -0.01312 26 4YY 0.01408 -0.00354 -0.00039 -0.02500 0.02158 27 4ZZ 0.01324 -0.00328 -0.02992 0.01403 -0.02510 28 4XY 0.00516 -0.02608 0.03382 -0.00475 0.03944 29 4XZ 0.02615 -0.01338 0.01469 0.01285 -0.00383 30 4YZ 0.01889 -0.00739 0.02231 -0.02651 0.03031 31 3 C 1S -0.03409 0.02378 -0.00565 0.00738 0.01693 32 2S 0.62978 0.13527 -0.15806 -0.70781 -0.30265 33 2PX 0.01878 -0.22827 -0.02947 -0.28901 -0.08902 34 2PY 0.39786 -0.36182 0.12712 0.14955 -0.11548 35 2PZ 0.21228 -0.58111 0.07113 0.17220 -0.16075 36 3S -0.60790 -1.33543 0.50183 2.13677 0.48927 37 3PX 0.75323 0.53000 0.26564 1.19557 -0.15797 38 3PY -0.67044 1.05552 -0.29640 -0.37576 -0.14146 39 3PZ 0.14797 1.65988 -0.09169 -0.40970 -0.18496 40 4XX 0.06925 -0.08336 0.00319 -0.02181 0.05602 41 4YY 0.01740 0.01324 -0.01437 -0.02251 -0.03178 42 4ZZ -0.03821 0.06676 -0.01407 -0.01070 -0.01461 43 4XY -0.02287 0.04008 0.00573 -0.00927 -0.00023 44 4XZ -0.04000 0.03207 -0.00769 0.02015 0.01900 45 4YZ -0.05297 0.04245 -0.01023 0.01836 -0.00765 46 4 O 1S 0.02739 -0.00688 0.00422 0.00410 -0.01664 47 2S -0.05587 0.06737 0.00325 0.08322 0.05436 48 2PX 0.13561 0.08529 -0.00373 -0.10141 -0.10347 49 2PY 0.16405 -0.12965 0.04041 0.00606 0.04031 50 2PZ 0.18164 -0.18372 0.02121 -0.06993 -0.05955 51 3S -0.04503 -0.73290 -0.07066 -0.50034 0.12932 52 3PX -0.17087 -0.15694 -0.03829 -0.08019 0.04383 53 3PY 0.15604 -0.00437 0.03766 0.09859 -0.13788 54 3PZ 0.09958 -0.01950 0.01856 0.22024 -0.16735 55 4XX -0.01124 0.02810 0.00497 0.01604 0.01888 56 4YY -0.00910 0.02486 0.00344 0.04264 0.01251 57 4ZZ 0.08395 -0.05554 0.01661 0.00343 -0.02330 58 4XY 0.02259 -0.02058 0.00793 0.00193 -0.01426 59 4XZ 0.03739 -0.03282 0.00213 0.00846 -0.02791 60 4YZ 0.05416 -0.06660 0.00211 -0.03967 -0.01707 61 5 H 1S -0.00976 0.10617 -0.19617 -0.27481 -0.10544 62 2S -0.30441 0.07471 -0.05666 -0.20982 0.08337 63 6 H 1S 0.12405 0.05135 0.00997 -0.41821 0.17461 64 2S 0.07722 -0.02171 -0.28719 -0.31987 -0.01552 65 7 H 1S 0.16044 -0.05154 0.13150 -0.22192 0.26773 66 2S 0.12196 0.09788 0.05200 0.25529 -0.20160 67 8 O 1S -0.01064 -0.00398 -0.00055 0.00139 -0.00242 68 2S 0.04010 0.09190 -0.05177 -0.15065 -0.02772 69 2PX 0.05698 -0.20172 0.02252 0.06468 0.06879 70 2PY 0.05113 -0.08119 0.04694 0.05623 0.12233 71 2PZ -0.11399 -0.15973 0.02926 0.23402 0.29815 72 3S 0.38532 0.54977 0.09647 0.26369 -0.18052 73 3PX 0.15188 0.46709 -0.01157 -0.14247 -0.35062 74 3PY 0.02712 -0.09964 -0.00431 -0.00643 0.00378 75 3PZ 0.15099 0.04025 -0.00810 -0.12353 -0.24629 76 4XX 0.03368 0.12933 -0.02481 -0.06806 -0.03658 77 4YY -0.02306 0.00221 -0.01764 -0.03157 -0.01745 78 4ZZ 0.01554 0.00943 -0.00872 -0.05209 -0.02990 79 4XY 0.02081 -0.04314 0.00094 -0.00569 0.03242 80 4XZ 0.04455 0.01091 -0.00797 -0.02326 0.01637 81 4YZ 0.00663 0.02234 0.00128 0.00265 -0.05823 82 9 H 1S -0.08962 0.14303 0.02073 0.03821 -0.39975 83 2S 0.32736 -0.07744 0.00936 0.03778 0.26474 84 10 C 1S 0.00220 -0.00252 -0.06837 0.02135 0.00557 85 2S 0.21537 0.12021 0.53527 0.10989 -0.70311 86 2PX -0.46973 -0.27317 0.53280 -0.30882 -0.19080 87 2PY -0.18351 0.10912 -0.37874 0.10073 -0.35592 88 2PZ 0.07155 0.37763 0.58977 0.00383 0.21891 89 3S -0.61135 -0.26921 -0.19224 -0.51666 1.78273 90 3PX 1.62752 0.64031 -0.43883 1.26829 0.19400 91 3PY 0.59358 0.10687 1.24717 0.18788 0.83998 92 3PZ 0.02566 -0.77208 -1.11807 0.09865 -0.74421 93 4XX 0.01150 -0.00500 -0.07560 0.01936 -0.03169 94 4YY -0.01746 0.02067 0.06619 0.02175 -0.04611 95 4ZZ 0.03345 -0.00806 -0.00768 -0.00640 -0.00575 96 4XY -0.04669 0.00117 0.05116 0.01299 -0.04207 97 4XZ 0.03896 -0.00079 -0.12091 0.02193 0.03549 98 4YZ -0.01422 0.01200 0.03394 -0.00679 -0.00872 99 11 O 1S 0.00477 -0.00148 0.03058 -0.00442 -0.00338 100 2S -0.01024 0.00888 -0.13051 0.07975 -0.00388 101 2PX -0.09733 -0.06375 0.28961 -0.15136 -0.18086 102 2PY 0.00634 0.01231 -0.16479 -0.00898 -0.11704 103 2PZ -0.02901 0.12699 0.27370 0.01198 0.00255 104 3S -0.45636 0.04640 0.55716 -0.44335 -0.10375 105 3PX -0.01368 -0.08593 -0.02621 -0.02787 0.07704 106 3PY -0.12314 -0.03011 -0.13484 -0.07207 -0.02217 107 3PZ 0.14776 0.03106 0.08121 0.04575 0.09294 108 4XX -0.00194 0.02373 0.10147 0.00399 -0.00989 109 4YY -0.00138 0.01224 -0.05514 0.02249 -0.00561 110 4ZZ -0.03341 -0.02610 0.00762 0.00240 -0.01594 111 4XY 0.02319 -0.01198 -0.03420 0.00269 0.01943 112 4XZ -0.02962 0.00478 0.12934 -0.02791 -0.04238 113 4YZ 0.03036 0.00656 -0.02612 0.00463 0.03036 114 12 C 1S 0.00636 0.00098 0.00423 0.01044 -0.04499 115 2S -0.09321 0.02391 0.00458 0.02672 0.05009 116 2PX 0.42779 0.14656 0.10212 0.30343 -0.18716 117 2PY -0.11178 -0.03412 0.02830 0.17915 -0.15254 118 2PZ -0.09685 -0.13903 -0.02031 0.14051 -0.07393 119 3S 0.04198 -0.21215 -0.89764 -0.08618 -0.44594 120 3PX -1.12813 -0.59800 -0.35352 -1.17911 0.37485 121 3PY 0.11548 0.28669 0.32210 -0.38003 1.09365 122 3PZ 0.14856 0.46721 -0.16379 -0.16202 -0.08748 123 4XX 0.00807 -0.01062 0.02556 0.01500 -0.03297 124 4YY -0.00757 -0.01386 -0.05500 -0.00676 -0.02592 125 4ZZ -0.01625 0.02526 0.01469 0.00437 0.00761 126 4XY 0.02229 0.01013 -0.02405 0.01734 0.00302 127 4XZ 0.03191 0.03077 0.02982 0.05151 -0.02021 128 4YZ 0.00709 0.00178 0.02659 -0.02109 0.04726 129 13 H 1S 0.08797 0.02209 0.04213 0.14774 -0.35032 130 2S 0.20728 0.16173 0.23810 0.53676 -0.43410 131 14 H 1S -0.04437 -0.10280 0.01461 -0.11082 -0.23903 132 2S -0.31018 -0.31839 -0.18392 -0.19675 -0.12629 133 15 H 1S 0.03272 0.12254 0.06236 0.11323 -0.15903 134 2S 0.00360 0.12548 -0.13440 -0.19044 0.04530 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.75810 0.77964 0.82662 0.84767 0.85321 1 1 N 1S 0.00969 0.00258 -0.00206 0.00556 0.00002 2 2S -0.11299 0.06993 -0.06305 -0.00940 0.13737 3 2PX 0.11221 0.02435 0.00424 -0.40897 0.23591 4 2PY 0.20317 0.30634 -0.08257 -0.03360 -0.15994 5 2PZ 0.24584 0.15408 -0.36311 -0.18750 -0.31463 6 3S 0.14047 -0.06371 -0.09730 0.09183 -0.38488 7 3PX -0.13020 -0.33161 -0.08774 1.34482 -0.43623 8 3PY -0.57094 -0.92257 -0.00099 0.38596 0.56389 9 3PZ -0.22731 -0.17267 0.76081 0.53250 0.43180 10 4XX -0.02110 0.05643 -0.00652 0.02005 0.00416 11 4YY 0.00543 0.01066 -0.01434 0.00976 -0.00417 12 4ZZ -0.03227 -0.03935 -0.00700 -0.00498 0.06119 13 4XY 0.00210 0.01368 0.01101 -0.00484 0.02212 14 4XZ -0.01325 -0.00614 -0.02707 0.00428 0.00632 15 4YZ 0.00487 0.04744 0.02266 -0.02123 -0.05876 16 2 C 1S -0.02764 0.00562 0.01029 0.02691 -0.00588 17 2S -0.19724 0.05135 -0.24179 -0.16005 0.25672 18 2PX -0.02536 -0.12673 -0.22401 -0.00600 -0.16200 19 2PY -0.23614 -0.70685 -0.20367 0.17854 -0.10601 20 2PZ 0.20636 0.27394 0.25687 0.09957 0.02386 21 3S 0.62061 -0.09632 0.26026 0.28490 -0.59710 22 3PX -0.02112 -0.00025 0.85684 0.90824 0.43248 23 3PY 0.69025 1.72894 0.27686 -0.88522 -0.11779 24 3PZ -0.31577 -0.56110 -0.86324 -0.09076 -0.10166 25 4XX -0.03357 -0.03250 -0.04827 0.04674 0.01468 26 4YY -0.01288 -0.02312 -0.01293 -0.00569 -0.07487 27 4ZZ -0.01594 0.07060 0.03910 -0.03559 0.07971 28 4XY 0.00525 -0.04878 -0.00620 0.05024 -0.02978 29 4XZ -0.00881 0.00490 0.02146 0.04867 -0.06593 30 4YZ -0.01561 -0.05985 -0.01309 -0.03710 -0.03602 31 3 C 1S -0.02174 0.01657 -0.03977 0.00590 0.00554 32 2S -0.00533 0.21644 -0.69211 -0.26084 0.13604 33 2PX -0.00806 -0.04465 -0.03439 -0.10827 0.05899 34 2PY 0.12312 -0.03897 -0.12948 0.16870 -0.01710 35 2PZ 0.17056 -0.06131 -0.09994 0.09516 0.03374 36 3S -0.25980 -0.51995 0.99796 1.69345 0.15825 37 3PX 0.01309 0.17806 -0.15544 0.22938 -0.37131 38 3PY -0.05848 -0.05440 -0.29111 -0.48272 -0.02910 39 3PZ 0.23234 0.48720 -0.49029 -0.63125 -0.33419 40 4XX -0.09247 0.04059 -0.01247 -0.03263 0.00946 41 4YY 0.01596 0.00152 -0.01731 -0.00298 0.04240 42 4ZZ 0.01399 0.01443 -0.12927 0.06333 0.00568 43 4XY 0.02238 0.00528 -0.02468 0.04603 -0.05725 44 4XZ -0.03383 0.03221 -0.05879 0.06070 0.01682 45 4YZ 0.00251 0.01036 -0.09280 0.03341 0.03541 46 4 O 1S 0.00966 0.00394 -0.01415 0.00330 -0.00326 47 2S -0.08938 -0.03479 0.30464 -0.07441 -0.08150 48 2PX -0.00784 -0.01524 0.05886 -0.19648 -0.12207 49 2PY 0.01242 -0.08199 0.26783 -0.21595 -0.21931 50 2PZ 0.03429 -0.05922 0.33374 -0.12607 0.13048 51 3S -0.00655 -0.10911 -0.14008 0.02925 0.31922 52 3PX 0.07235 -0.03264 -0.14531 0.16722 0.20874 53 3PY 0.08347 0.16200 -0.49438 0.36781 0.19080 54 3PZ 0.08173 0.08515 -0.73354 0.34372 -0.11791 55 4XX -0.01679 -0.00749 0.12322 -0.05360 -0.02558 56 4YY -0.03418 -0.02257 0.11638 -0.01965 -0.03465 57 4ZZ -0.00349 -0.01782 0.12726 -0.05084 -0.02857 58 4XY 0.02657 0.01229 0.00663 0.01644 -0.00456 59 4XZ 0.01996 -0.03198 0.01007 -0.01612 0.00996 60 4YZ 0.00909 -0.00685 0.00868 -0.04201 0.00256 61 5 H 1S 0.00664 0.40076 0.20249 0.12360 0.21147 62 2S -0.50878 -1.15635 -0.88105 0.08801 -0.20040 63 6 H 1S -0.16078 -0.35929 -0.03642 0.27075 -0.37558 64 2S 0.24425 1.24408 0.24651 -0.56820 0.60884 65 7 H 1S 0.04556 -0.16439 -0.04041 0.11125 0.27754 66 2S -0.09203 -0.00501 -0.20872 -0.15688 -0.09919 67 8 O 1S 0.01094 -0.00841 0.00295 0.01318 0.00615 68 2S -0.12825 0.04857 -0.13694 0.07834 -0.04729 69 2PX -0.08000 0.07052 0.04105 0.18413 0.07286 70 2PY -0.13662 0.30135 -0.10879 0.07327 -0.01275 71 2PZ -0.35782 0.14612 -0.16707 -0.08926 -0.10520 72 3S 0.33574 0.11534 -0.01264 -0.46869 -0.12548 73 3PX 0.39011 -0.10799 -0.12142 -0.41021 -0.15994 74 3PY 0.00725 -0.22373 0.12766 -0.03151 -0.02380 75 3PZ 0.24029 -0.10116 0.15997 0.08359 0.06679 76 4XX -0.00199 0.01767 -0.07136 0.04418 -0.02252 77 4YY -0.02725 -0.01773 -0.01413 0.04326 0.01403 78 4ZZ 0.01363 -0.00950 -0.00203 -0.00583 -0.02361 79 4XY -0.05909 0.02178 0.01069 -0.02175 0.00038 80 4XZ -0.05719 0.03211 -0.01502 -0.03706 -0.00741 81 4YZ 0.07635 -0.03257 0.00096 -0.01635 0.02710 82 9 H 1S 0.68656 -0.34228 0.12304 0.13094 0.13390 83 2S -0.57503 0.37211 -0.29372 -0.13103 -0.21192 84 10 C 1S 0.01484 0.01084 -0.00284 -0.02016 0.01469 85 2S -0.51737 0.10205 0.12311 0.09436 0.08443 86 2PX -0.06534 0.02896 -0.08009 -0.17665 0.15738 87 2PY -0.31867 0.01275 0.10986 0.03833 0.07674 88 2PZ 0.04817 -0.01421 -0.05391 -0.05653 0.22924 89 3S 1.59056 0.28729 -0.62290 -1.45317 0.40523 90 3PX -0.02199 -0.36855 -0.01541 0.26607 0.30999 91 3PY 0.97326 -0.01217 -0.46750 0.57951 -0.45729 92 3PZ -0.20608 0.00167 -0.18617 -0.06384 -0.24687 93 4XX 0.01716 0.04494 -0.00666 -0.07845 0.04771 94 4YY -0.02290 0.03204 0.01179 0.03684 -0.01585 95 4ZZ -0.03065 -0.03964 -0.00013 -0.03115 0.03048 96 4XY -0.00072 0.03824 0.00853 -0.04315 -0.03642 97 4XZ 0.02360 -0.00409 -0.01671 -0.04001 0.08867 98 4YZ -0.00397 0.02135 0.00856 0.01622 -0.00201 99 11 O 1S -0.00281 -0.00250 -0.00661 -0.01116 0.01642 100 2S 0.02877 0.05169 -0.01093 0.04214 -0.16893 101 2PX -0.14124 0.00278 0.05264 0.12219 -0.20398 102 2PY -0.12703 0.00382 0.05848 0.06252 0.12880 103 2PZ -0.02098 0.07663 0.06851 0.19731 -0.05683 104 3S -0.16950 0.03526 0.23652 0.34385 -0.14950 105 3PX 0.09335 -0.01534 -0.17222 -0.38852 0.48699 106 3PY -0.08228 -0.03508 0.08739 -0.01659 -0.15490 107 3PZ 0.04529 -0.08922 -0.11711 -0.37738 0.37274 108 4XX -0.01628 0.00598 0.00686 0.04874 -0.06512 109 4YY 0.00738 0.02022 -0.00122 0.02068 -0.07088 110 4ZZ 0.00593 0.02076 -0.00600 0.00990 -0.05365 111 4XY 0.01254 -0.00719 0.01261 0.03264 -0.01612 112 4XZ -0.02706 0.01342 0.00230 0.02207 -0.02184 113 4YZ 0.02200 -0.00958 -0.01308 -0.00044 -0.00411 114 12 C 1S -0.02718 0.00787 0.00831 -0.01107 0.00098 115 2S -0.01203 -0.09751 -0.18326 0.15597 0.12813 116 2PX -0.07716 -0.03472 0.12286 -0.20268 -0.31048 117 2PY 0.02683 0.13319 -0.01962 0.24961 -0.05061 118 2PZ 0.09017 0.18439 0.08781 0.36211 -0.01329 119 3S -0.45097 0.03560 0.57941 -0.24609 -0.20997 120 3PX 0.13426 0.12966 -0.06149 0.27391 0.31849 121 3PY 0.52645 -0.17254 -0.02655 -0.39186 0.13576 122 3PZ -0.56758 -0.27841 0.24342 -0.60141 0.30059 123 4XX -0.00491 -0.00801 -0.05552 -0.06995 0.01643 124 4YY -0.04805 -0.04285 -0.00606 -0.01022 0.02267 125 4ZZ 0.00498 0.03673 0.04489 0.10673 -0.01886 126 4XY -0.00037 -0.00069 -0.03374 0.02412 0.11240 127 4XZ -0.01290 0.00353 -0.00139 0.04646 0.04187 128 4YZ 0.02402 -0.01084 0.00710 -0.03982 -0.00174 129 13 H 1S -0.22264 -0.02942 -0.17905 -0.16932 0.39035 130 2S -0.14139 0.07347 0.17008 0.18853 -0.60838 131 14 H 1S -0.15585 -0.04047 0.10222 -0.43060 -0.38467 132 2S 0.00672 0.14132 -0.21948 0.85384 0.53899 133 15 H 1S -0.11245 0.18411 0.29967 0.33317 -0.01431 134 2S -0.22390 -0.26555 -0.17175 -0.74072 0.31605 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87405 0.88056 0.89940 0.91197 0.92314 1 1 N 1S 0.02318 -0.00907 -0.00841 -0.01352 -0.00431 2 2S -0.20504 0.04538 0.33389 0.04916 0.01273 3 2PX 0.11103 -0.02594 0.00974 -0.04315 -0.05011 4 2PY 0.41262 -0.06187 -0.33703 -0.28417 -0.35246 5 2PZ -0.18835 0.40200 0.15757 0.11708 0.04308 6 3S -0.37997 0.17120 -0.65951 0.09974 -0.14994 7 3PX -0.72250 0.03248 -0.03752 0.54318 0.41498 8 3PY -0.97321 0.24037 0.44093 0.78074 0.84765 9 3PZ 0.15048 -0.79118 -0.10288 -0.04186 0.00365 10 4XX -0.11389 0.01580 0.08964 0.01732 0.00183 11 4YY 0.02793 0.01912 0.04796 -0.01845 -0.03231 12 4ZZ -0.01696 -0.02777 0.01151 0.02162 0.04397 13 4XY -0.03538 -0.02039 0.03425 0.01142 -0.00397 14 4XZ -0.03081 -0.03518 -0.01435 -0.02350 -0.00364 15 4YZ -0.09082 0.01249 0.05985 -0.00034 -0.00591 16 2 C 1S 0.00210 0.00026 0.02072 0.00158 -0.00347 17 2S -0.34591 -0.47941 -0.19147 -0.47479 -0.27195 18 2PX 0.11081 0.26481 -0.08980 0.03353 0.04492 19 2PY 0.16893 0.29472 -0.13330 0.02289 0.02067 20 2PZ 0.11506 0.11730 0.25749 0.22579 0.08317 21 3S 0.71764 1.20825 0.12116 1.58210 1.03343 22 3PX -0.21374 -1.07263 0.53914 -0.03951 -0.22384 23 3PY -0.13463 -0.56122 0.35653 -0.21037 -0.56559 24 3PZ -0.09371 -0.01847 -0.60799 -0.16087 -0.00930 25 4XX -0.02628 -0.07288 -0.07184 -0.01902 0.03282 26 4YY 0.00084 0.00474 0.07331 -0.08063 -0.10307 27 4ZZ -0.01757 0.00161 -0.03178 0.05041 0.05288 28 4XY 0.04123 0.05167 0.01462 0.02133 0.02677 29 4XZ -0.02805 0.01220 0.03123 -0.04463 -0.05619 30 4YZ -0.02099 0.03133 -0.03316 -0.05721 -0.04808 31 3 C 1S 0.01011 -0.02022 0.00845 0.00203 -0.00170 32 2S 0.10490 0.01199 -0.20207 0.19162 0.12474 33 2PX 0.03966 0.04065 -0.09700 0.12339 0.07918 34 2PY 0.01522 0.00688 -0.03229 0.02262 -0.03132 35 2PZ -0.00263 -0.14980 0.02336 -0.02477 0.05498 36 3S 0.01786 -0.95135 1.43773 -0.35294 -0.45113 37 3PX -0.27734 0.12577 -0.20663 -0.46494 -0.05854 38 3PY 0.10943 0.13663 -0.10339 0.02995 0.21916 39 3PZ 0.09929 0.38867 -0.21721 0.20463 0.00190 40 4XX 0.00750 0.02068 0.04062 -0.00130 -0.03244 41 4YY 0.01744 -0.02069 -0.03274 0.05877 0.06215 42 4ZZ 0.02505 -0.08466 0.05943 -0.03332 -0.03279 43 4XY 0.00151 -0.01850 0.06318 -0.02578 -0.04944 44 4XZ 0.04004 -0.03439 0.05090 0.04826 0.03386 45 4YZ 0.02830 -0.09431 0.02757 0.02938 0.02095 46 4 O 1S 0.00043 -0.00320 0.00262 -0.00080 -0.00130 47 2S -0.08293 0.18771 -0.03411 -0.02757 -0.09958 48 2PX -0.02695 0.08758 -0.07840 0.04663 -0.04291 49 2PY 0.00276 -0.06079 0.10323 -0.02456 -0.35917 50 2PZ -0.18216 0.35859 -0.28937 -0.05724 0.18275 51 3S 0.06517 -0.20236 -0.15714 0.08023 0.21718 52 3PX 0.11113 -0.17491 0.12956 0.05553 0.08014 53 3PY 0.02663 -0.04734 -0.02262 0.03295 0.35805 54 3PZ 0.27866 -0.63538 0.46722 0.08071 -0.17851 55 4XX -0.03856 0.06685 -0.03001 -0.03009 -0.03261 56 4YY -0.03502 0.07397 -0.00645 -0.01698 -0.03782 57 4ZZ -0.04168 0.10031 -0.04563 0.00185 -0.02230 58 4XY -0.01523 0.01547 0.01180 -0.02755 -0.02604 59 4XZ -0.00086 0.00504 -0.02606 0.01150 0.01023 60 4YZ -0.00623 0.02272 -0.03711 0.00790 0.01719 61 5 H 1S 0.19979 0.07302 0.22023 0.36185 0.25524 62 2S -0.27027 0.00527 -0.73840 -0.73243 -0.44735 63 6 H 1S 0.15242 0.30155 0.37179 -0.01098 -0.23404 64 2S -0.44028 -1.17902 -0.09293 -0.31663 -0.26518 65 7 H 1S 0.47208 -0.11699 -0.36672 -0.10845 -0.06720 66 2S -1.09180 0.52646 0.85075 0.53066 0.46228 67 8 O 1S 0.00561 -0.00604 0.01582 0.00150 -0.00360 68 2S -0.06977 0.01295 -0.18983 -0.10899 -0.02304 69 2PX -0.00201 -0.02695 0.26939 -0.11797 -0.11558 70 2PY -0.11840 0.21648 -0.10023 -0.39008 0.11798 71 2PZ 0.16170 -0.04617 0.05568 0.34219 0.02772 72 3S -0.01088 0.21338 -0.04699 0.09802 0.08750 73 3PX -0.09529 0.13093 -0.63698 0.10184 0.21332 74 3PY 0.14283 -0.23256 0.15137 0.48092 -0.18509 75 3PZ -0.21745 0.10970 -0.17181 -0.44862 0.01275 76 4XX -0.01995 0.01191 -0.05118 -0.05049 -0.01666 77 4YY -0.01362 -0.00494 -0.05503 -0.00170 0.02925 78 4ZZ -0.02415 0.00721 -0.04636 -0.04219 -0.03401 79 4XY -0.01168 0.02257 -0.03563 -0.01781 0.01073 80 4XZ -0.01562 0.02446 -0.04864 0.00782 0.00996 81 4YZ 0.00171 0.00407 -0.01438 0.01412 0.03028 82 9 H 1S 0.03442 -0.16631 0.23691 0.00503 -0.05808 83 2S -0.11985 0.21994 -0.52975 -0.09971 0.13041 84 10 C 1S 0.01447 0.01384 0.02587 -0.02693 -0.00418 85 2S -0.03792 0.07985 0.57663 -0.41068 -0.13787 86 2PX 0.11819 0.12842 0.02480 0.01913 0.10499 87 2PY 0.07180 -0.12495 -0.01747 -0.10390 0.01420 88 2PZ 0.01418 0.03090 0.07810 0.06362 0.08772 89 3S 1.55004 0.22143 -1.03236 -0.00133 -0.47469 90 3PX -0.50038 -0.05806 0.00885 0.45691 0.00381 91 3PY -0.97790 0.41682 -0.12940 0.84061 0.12845 92 3PZ 0.22465 0.27860 -0.13972 -0.19069 -0.27747 93 4XX 0.09720 0.04973 0.05900 -0.06923 -0.06474 94 4YY -0.01059 0.01039 0.01047 -0.03663 -0.00971 95 4ZZ 0.01387 -0.00835 0.03409 -0.01948 0.02132 96 4XY 0.01084 -0.04461 -0.00299 -0.02623 -0.01007 97 4XZ 0.09215 0.06186 0.06004 -0.05687 -0.03280 98 4YZ 0.00698 0.00535 -0.05061 0.04915 -0.03205 99 11 O 1S 0.00998 0.00407 -0.00138 0.00173 -0.00496 100 2S -0.11387 -0.16007 -0.21365 0.09806 -0.00210 101 2PX -0.24663 -0.17938 -0.18718 0.17739 0.03327 102 2PY 0.08379 0.02075 0.07118 -0.07092 -0.02687 103 2PZ -0.15193 -0.21050 -0.15854 0.07088 -0.05280 104 3S -0.24112 0.10600 0.51830 -0.17872 0.23023 105 3PX 0.62065 0.37455 0.29481 -0.34830 -0.10461 106 3PY 0.01298 -0.15031 -0.09463 -0.03540 0.08755 107 3PZ 0.31987 0.30622 0.26698 -0.09909 0.01298 108 4XX -0.07138 -0.08321 -0.08840 0.05429 0.02488 109 4YY -0.05737 -0.06735 -0.07302 0.04152 -0.00633 110 4ZZ -0.04312 -0.05582 -0.10103 0.05870 -0.01711 111 4XY -0.00524 -0.00392 0.00263 -0.01055 0.01440 112 4XZ -0.03488 -0.00581 0.00992 0.00937 0.01815 113 4YZ 0.02446 0.00851 -0.02404 -0.00127 -0.00269 114 12 C 1S 0.01817 0.00329 -0.00378 0.01201 -0.02260 115 2S -0.01194 0.02530 0.07643 -0.68033 0.36794 116 2PX 0.39937 -0.15125 -0.04038 -0.01759 0.55430 117 2PY -0.01375 0.14314 -0.03760 -0.10722 0.17406 118 2PZ 0.24323 0.28633 -0.21398 0.15999 -0.10366 119 3S 0.14014 -0.25692 0.02273 0.94287 -0.82725 120 3PX -0.55295 0.25535 0.32330 -0.21930 -0.93240 121 3PY -0.17988 -0.28397 0.07408 0.35710 -0.12776 122 3PZ -0.19741 -0.69747 0.62581 -0.48845 0.25749 123 4XX -0.04731 -0.02088 -0.02269 0.01055 -0.04213 124 4YY -0.02265 -0.02671 0.05837 -0.08204 0.06685 125 4ZZ 0.06711 0.04216 -0.02065 -0.03158 0.01967 126 4XY -0.04360 0.07223 -0.01284 0.06066 -0.08976 127 4XZ -0.03191 0.00892 -0.03769 0.04055 -0.04612 128 4YZ 0.03522 -0.00288 0.00111 0.03351 0.00706 129 13 H 1S -0.13677 0.14292 -0.15136 0.34672 -0.65531 130 2S 0.68245 -0.12711 -0.10721 -0.61042 1.28475 131 14 H 1S 0.28589 -0.25216 0.10325 -0.03985 0.13331 132 2S -0.34966 0.74448 -0.14087 -0.16573 -0.57833 133 15 H 1S 0.40448 0.18842 -0.13411 0.17568 -0.19997 134 2S -0.50541 -0.55854 0.61503 -0.60301 0.38964 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.93892 0.94573 0.96613 1.00916 1.02883 1 1 N 1S -0.01219 0.00123 0.00353 0.00319 -0.00446 2 2S -0.03581 0.25975 0.03431 -0.12029 -0.10497 3 2PX 0.15064 0.38300 0.17928 -0.18107 -0.22827 4 2PY 0.16323 -0.30103 -0.02121 -0.17833 -0.06541 5 2PZ -0.08330 0.07122 -0.17077 0.08179 0.12780 6 3S 0.11635 -1.33213 -0.29042 0.35554 0.43474 7 3PX -0.54459 -1.39985 -0.23911 0.60303 1.10721 8 3PY -0.28902 0.09920 0.02020 0.63482 0.26123 9 3PZ 0.06283 -0.25426 0.48281 -0.23346 -0.18983 10 4XX -0.02891 0.00647 0.00627 -0.01333 -0.01716 11 4YY -0.01516 0.00921 0.00830 -0.00897 0.02609 12 4ZZ -0.01437 0.09135 0.01348 0.00714 -0.05806 13 4XY 0.00620 0.02825 0.02243 -0.02288 -0.03277 14 4XZ -0.02754 0.01077 -0.02168 -0.01108 0.01767 15 4YZ 0.01834 0.02860 0.01455 -0.03742 0.02323 16 2 C 1S 0.00196 0.00018 -0.00048 -0.00356 -0.00494 17 2S -0.29389 0.23431 -0.60761 0.34451 0.01087 18 2PX 0.04721 -0.08545 0.12881 -0.07438 -0.00509 19 2PY 0.26319 0.02825 0.08019 -0.10622 -0.00043 20 2PZ 0.08692 -0.12799 0.23257 -0.22113 -0.04470 21 3S 1.33431 -0.82452 0.61030 -1.21722 0.69660 22 3PX -0.66906 -0.13549 0.46291 0.10665 0.06429 23 3PY -0.24148 0.26401 -0.56038 -0.40492 -0.11383 24 3PZ 0.03838 0.44330 -0.86693 0.49272 0.58209 25 4XX -0.06323 -0.00851 -0.05762 0.04372 0.05533 26 4YY 0.02348 0.10054 0.02196 -0.04610 -0.03993 27 4ZZ 0.01720 -0.06819 -0.06269 0.03213 0.00128 28 4XY -0.00278 -0.04120 0.02370 0.03921 0.01224 29 4XZ -0.01800 -0.05941 0.02085 0.00460 -0.00406 30 4YZ 0.03074 0.06697 -0.07579 0.00055 0.04011 31 3 C 1S 0.01518 0.01663 -0.01818 0.00469 0.00272 32 2S 0.32638 0.49779 -0.45286 -0.24438 0.00460 33 2PX 0.05851 0.23077 -0.03168 -0.23346 0.01989 34 2PY -0.18049 -0.08742 0.00620 -0.07063 -0.03018 35 2PZ -0.12493 0.00276 0.27644 0.04632 -0.01972 36 3S -0.57703 -1.12775 1.30874 0.93145 -0.55037 37 3PX -0.64727 -0.92402 0.51138 0.82564 -0.18306 38 3PY 0.94803 0.25180 -0.31584 0.26632 0.27453 39 3PZ 0.61767 -0.19762 -1.12689 -0.12491 0.31448 40 4XX 0.11513 0.04503 -0.12771 0.00759 -0.02790 41 4YY -0.02401 -0.03751 0.00356 0.02526 0.02696 42 4ZZ 0.01789 0.06117 0.03112 -0.00800 -0.01150 43 4XY -0.04398 -0.01009 0.05114 -0.00045 -0.03423 44 4XZ 0.02980 -0.06115 0.01417 0.08971 -0.02852 45 4YZ 0.00889 0.04682 -0.01661 0.00355 0.02029 46 4 O 1S 0.00159 -0.00954 -0.00323 0.00680 -0.00062 47 2S -0.01764 -0.09065 -0.01485 -0.03039 -0.06016 48 2PX -0.05138 0.01261 0.01383 0.14535 -0.24519 49 2PY -0.07407 0.09626 -0.09727 -0.19598 -0.08285 50 2PZ 0.08581 -0.14078 -0.19051 -0.01904 0.13153 51 3S -0.24023 0.58501 0.23480 -0.33275 0.03912 52 3PX 0.21911 0.18343 -0.09939 -0.36216 0.37216 53 3PY -0.00826 -0.20952 0.11129 0.27571 0.05726 54 3PZ -0.06848 0.10986 0.34872 0.20143 -0.20158 55 4XX -0.00337 -0.01128 -0.02060 -0.02594 0.01013 56 4YY -0.00551 -0.07732 -0.01183 0.02225 -0.02574 57 4ZZ -0.01808 -0.03890 -0.01587 -0.02074 -0.03090 58 4XY -0.00378 0.00263 -0.00545 -0.03573 -0.01210 59 4XZ -0.00218 0.01431 -0.00432 -0.02657 0.02641 60 4YZ 0.00172 0.04345 0.00834 -0.02886 -0.00307 61 5 H 1S 0.17365 -0.28790 0.21378 -0.16245 -0.08034 62 2S -0.25771 0.82807 -0.85979 0.84282 0.42981 63 6 H 1S 0.19939 0.11378 0.19797 -0.21719 -0.04233 64 2S -0.69652 0.13512 -0.71818 0.32588 -0.04327 65 7 H 1S -0.04302 -0.25843 -0.05122 0.15657 -0.02962 66 2S -0.12764 0.56982 -0.03393 0.11205 0.14803 67 8 O 1S 0.00096 -0.00088 0.00734 0.00082 -0.01094 68 2S -0.54588 -0.01882 0.35795 -0.05692 -0.14245 69 2PX 0.44603 -0.02743 -0.30465 0.22656 -0.03613 70 2PY 0.27980 0.14756 0.36633 0.15989 0.04775 71 2PZ -0.06029 -0.17305 -0.21549 -0.13514 0.01629 72 3S 0.98682 -0.14844 -0.97469 0.29704 0.38890 73 3PX -0.69598 0.00630 0.32072 -0.36475 0.19535 74 3PY -0.47779 -0.19371 -0.39707 -0.28783 -0.12001 75 3PZ -0.08847 0.19838 0.50149 0.18809 -0.03789 76 4XX -0.16873 -0.02633 0.12157 0.01626 -0.06413 77 4YY -0.17941 -0.02497 0.14043 -0.02349 -0.02858 78 4ZZ -0.14337 0.02854 0.08663 -0.05159 -0.04956 79 4XY 0.00269 0.02227 0.02705 0.00828 0.01266 80 4XZ -0.02439 -0.00561 -0.05020 -0.00904 0.00919 81 4YZ 0.06292 -0.00888 -0.06154 0.03420 0.01175 82 9 H 1S 0.29772 -0.05250 -0.26869 0.15512 0.00606 83 2S -0.79046 -0.04267 0.61678 -0.25270 0.01018 84 10 C 1S -0.01574 -0.00209 -0.00409 -0.00835 -0.00378 85 2S -0.37692 -0.29651 -0.10878 -0.01197 0.12734 86 2PX -0.04569 0.06684 -0.05616 -0.02491 0.01385 87 2PY 0.00627 0.03159 0.00228 -0.00819 -0.09885 88 2PZ -0.00717 0.06516 0.01042 0.05818 -0.10962 89 3S 1.17390 1.41670 0.33247 -0.71582 -0.95907 90 3PX 0.19414 -0.57254 0.18940 0.13313 -0.09534 91 3PY -0.03042 -0.97109 -0.02653 0.14885 1.00333 92 3PZ -0.05498 -0.13816 -0.25928 -0.16824 0.44867 93 4XX -0.03095 0.00509 0.00900 -0.01621 -0.03242 94 4YY -0.01423 -0.00016 -0.03093 -0.03145 -0.01926 95 4ZZ -0.00828 -0.01998 0.01014 0.01327 0.02816 96 4XY 0.05128 0.04514 0.02809 -0.05622 -0.02049 97 4XZ -0.05122 -0.02911 -0.00796 -0.00008 0.02141 98 4YZ 0.02389 0.02355 0.00412 0.01144 -0.01688 99 11 O 1S 0.00655 0.00234 0.00023 -0.00612 -0.00699 100 2S 0.20007 0.15096 -0.01199 -0.13382 -0.11707 101 2PX 0.15043 -0.05042 0.01645 0.08473 -0.42532 102 2PY -0.07137 0.08407 0.00270 -0.16000 0.23482 103 2PZ 0.12138 0.12898 0.02294 -0.30796 0.54250 104 3S -0.62506 -0.37126 -0.04257 0.41757 0.45083 105 3PX -0.20775 0.11559 -0.07163 -0.17643 0.49313 106 3PY 0.06329 0.04801 -0.01640 0.21173 -0.42516 107 3PZ -0.12825 -0.10425 0.01709 0.34534 -0.84134 108 4XX 0.07649 0.03721 -0.00837 -0.04751 -0.01389 109 4YY 0.07140 0.02619 0.00292 -0.03608 -0.01584 110 4ZZ 0.08994 0.07682 0.00339 -0.04591 -0.08849 111 4XY -0.01921 -0.02812 -0.00980 0.00878 0.00525 112 4XZ -0.01657 -0.01649 -0.01734 0.01276 0.00590 113 4YZ 0.01217 -0.02108 -0.00558 0.00231 -0.00024 114 12 C 1S 0.00867 0.00332 0.00706 0.00592 0.01093 115 2S 0.07115 -0.28434 -0.32748 -0.85985 -0.45676 116 2PX 0.12267 0.10794 -0.04493 -0.05181 -0.00538 117 2PY -0.09784 0.06749 -0.22901 -0.30538 -0.20520 118 2PZ -0.11547 0.29173 -0.16679 0.13013 -0.03021 119 3S -0.42249 0.78322 0.60232 2.22012 0.95775 120 3PX -0.64864 0.11766 -0.14252 0.31306 0.19264 121 3PY 0.19082 0.01957 0.49607 0.65831 0.37331 122 3PZ 0.08334 -0.25308 0.40349 -0.13965 -0.26254 123 4XX 0.08065 -0.10590 0.03989 -0.06365 0.03770 124 4YY -0.01561 -0.03578 -0.01632 -0.03859 -0.04716 125 4ZZ -0.05679 0.10308 -0.07500 -0.00244 -0.03922 126 4XY -0.01812 -0.00280 -0.00510 -0.02782 -0.03225 127 4XZ 0.02788 0.01230 0.00081 -0.04600 -0.06522 128 4YZ 0.00447 0.06818 0.02018 0.06159 -0.01695 129 13 H 1S 0.25513 -0.25031 0.29428 0.04312 0.10339 130 2S 0.12555 0.17631 -0.52496 -0.80356 -0.52704 131 14 H 1S 0.12474 -0.08058 0.19704 0.41547 0.40745 132 2S -0.46338 0.12530 -0.68877 -0.96384 -0.68665 133 15 H 1S -0.18513 0.56329 -0.10229 0.33341 0.01914 134 2S 0.36392 -1.05138 0.41517 -0.80600 -0.23099 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.06854 1.08737 1.10804 1.13733 1.23298 1 1 N 1S 0.00419 0.02546 0.00903 -0.01074 -0.02296 2 2S -0.12177 0.44077 0.14788 -0.22209 -0.33494 3 2PX 0.07100 0.17675 -0.15084 -0.06905 -0.12654 4 2PY 0.03051 0.09265 -0.03047 0.06887 0.13524 5 2PZ -0.17181 0.08132 0.12126 -0.04205 -0.28896 6 3S 0.01112 -0.80155 0.29017 0.74608 1.21021 7 3PX 0.34519 -1.27969 0.89492 0.62992 1.21985 8 3PY -0.30102 -0.59626 0.48919 -0.14429 -0.52483 9 3PZ 0.51289 -0.34721 -0.15041 0.45603 1.30187 10 4XX -0.04797 0.11940 0.06361 -0.05635 0.05283 11 4YY 0.02239 0.09904 0.04626 -0.01258 -0.06592 12 4ZZ -0.01098 0.03110 -0.00940 -0.06453 -0.14817 13 4XY 0.04195 0.00362 -0.00833 0.06717 -0.06210 14 4XZ 0.02107 0.01651 0.01841 0.02127 -0.03006 15 4YZ 0.00304 -0.01475 -0.08560 0.01373 0.08970 16 2 C 1S -0.04261 0.02579 -0.00204 -0.01960 -0.02007 17 2S -0.61914 0.47320 0.06508 -0.35069 -0.19220 18 2PX -0.11850 0.06632 0.09828 -0.13854 0.31063 19 2PY -0.00867 -0.05427 0.15745 -0.02468 0.09782 20 2PZ -0.09940 0.08162 -0.01326 -0.05763 -0.02295 21 3S 1.74419 -2.26688 0.47748 1.97469 1.74280 22 3PX 0.47632 -0.15720 -0.32213 0.32136 -0.26654 23 3PY 0.21381 0.45293 -1.00155 0.64046 -0.29388 24 3PZ 0.17493 -0.95125 0.38668 0.62401 -0.07980 25 4XX -0.01592 -0.04514 0.04056 0.00356 -0.03439 26 4YY 0.02428 0.09379 -0.11597 0.04162 -0.06353 27 4ZZ -0.09446 -0.02658 0.08353 -0.06419 0.07963 28 4XY -0.01559 0.01461 0.02427 -0.05279 -0.08617 29 4XZ -0.00020 0.06439 -0.02014 -0.01145 0.13600 30 4YZ 0.01205 0.01123 -0.03982 0.05054 0.04951 31 3 C 1S 0.00486 -0.00602 -0.00197 0.01480 0.01467 32 2S 0.13137 -0.37336 -0.04222 0.26006 0.19465 33 2PX -0.09738 -0.03890 -0.04089 0.05092 0.18423 34 2PY 0.10500 0.12714 -0.11155 -0.02510 -0.05072 35 2PZ 0.01517 -0.05679 0.05355 -0.08813 -0.02520 36 3S -0.97108 1.99718 0.15108 -1.82344 -0.33448 37 3PX 0.22369 0.30444 0.28305 -0.82709 -0.29786 38 3PY -0.29746 -0.96395 0.87583 0.35421 0.19206 39 3PZ 0.15043 0.10363 -0.12694 0.83566 0.16630 40 4XX 0.05911 0.00471 -0.05257 -0.00351 -0.01633 41 4YY -0.07242 -0.07692 0.13702 -0.04523 -0.04058 42 4ZZ 0.00082 0.09138 -0.08728 0.04834 0.06320 43 4XY 0.03533 0.07811 -0.05928 -0.04081 -0.02172 44 4XZ 0.02695 -0.00205 0.04763 -0.12705 0.03353 45 4YZ -0.03339 -0.05514 0.03092 0.03046 0.02500 46 4 O 1S -0.00788 0.01220 0.00744 -0.00625 0.00502 47 2S -0.11836 0.19478 0.03685 -0.22485 0.22667 48 2PX 0.50131 -0.14882 -0.06889 -0.50376 -0.03483 49 2PY -0.22279 -0.38358 0.39681 -0.03827 -0.06165 50 2PZ 0.02207 0.17984 -0.13497 0.13426 -0.09279 51 3S 0.43944 -0.69894 -0.33776 0.45901 -0.43405 52 3PX -0.79723 0.19010 0.07486 0.89438 0.16978 53 3PY 0.34361 0.81069 -0.69733 -0.01197 0.13753 54 3PZ -0.15106 -0.16679 0.35295 -0.38434 0.21797 55 4XX -0.04581 0.04599 -0.00124 -0.00241 0.07509 56 4YY -0.02592 0.12063 -0.00917 -0.06753 0.02560 57 4ZZ -0.03105 0.00337 0.06766 -0.11002 0.03906 58 4XY -0.02115 0.04790 -0.02199 0.01751 -0.00786 59 4XZ -0.05543 -0.01539 0.02258 0.05925 0.04658 60 4YZ 0.05961 -0.01670 -0.06427 0.01248 0.04893 61 5 H 1S -0.26799 -0.07580 0.13221 -0.15487 -0.19765 62 2S -0.07879 -0.06540 0.18580 0.08569 -0.11533 63 6 H 1S -0.06981 0.17943 -0.22003 0.07222 -0.18076 64 2S -0.16261 0.22215 -0.31698 0.08549 -0.36314 65 7 H 1S -0.06870 0.05452 0.21156 -0.08914 -0.45565 66 2S -0.41939 0.15993 0.06321 -0.33136 -0.48598 67 8 O 1S -0.00003 0.00863 -0.00136 -0.00914 -0.02465 68 2S -0.14885 0.22784 0.05038 -0.18199 -0.29616 69 2PX -0.05144 0.15187 0.07107 -0.25198 0.15177 70 2PY 0.06233 -0.29828 0.13552 0.11369 -0.18965 71 2PZ 0.20406 -0.08327 -0.07537 0.15641 -0.24434 72 3S 0.52238 -0.58901 -0.02628 0.39557 0.79735 73 3PX 0.23107 -0.48433 -0.08033 0.71835 -0.38813 74 3PY -0.10584 0.66552 -0.36015 -0.28703 0.45445 75 3PZ -0.34557 0.11384 0.16368 -0.39167 0.57922 76 4XX -0.04100 0.08260 0.03958 -0.11230 -0.07185 77 4YY -0.09062 0.07577 0.03515 -0.06295 -0.05658 78 4ZZ 0.01126 0.03933 -0.03876 0.01648 -0.14223 79 4XY -0.03703 -0.04006 0.04787 -0.00382 0.04211 80 4XZ 0.02137 -0.00511 -0.01157 0.02059 -0.02169 81 4YZ 0.07955 -0.10410 0.03107 0.03858 -0.10883 82 9 H 1S 0.20560 -0.13066 -0.01118 0.08946 -0.32638 83 2S -0.05687 -0.12526 0.05697 0.24832 -0.40530 84 10 C 1S 0.01344 -0.01317 -0.01280 0.01037 0.01108 85 2S 0.17212 -0.33881 -0.24906 0.40453 -0.11512 86 2PX 0.00039 -0.06048 0.03106 -0.23542 0.06971 87 2PY -0.05697 -0.14313 -0.18021 0.02923 -0.02356 88 2PZ -0.11180 0.04543 0.09585 0.08805 0.06755 89 3S -1.19460 2.44556 0.04455 -1.63514 -1.11607 90 3PX -0.14632 -0.12992 0.45383 0.69785 -0.23396 91 3PY 0.23606 0.14187 1.59211 0.38051 1.08692 92 3PZ 0.08118 -0.22494 -0.27602 -0.44900 -0.82955 93 4XX 0.06098 0.03930 -0.00035 0.04072 0.03457 94 4YY -0.00396 -0.04277 -0.04151 0.00778 -0.01021 95 4ZZ -0.02692 -0.00748 -0.02244 -0.05144 -0.05730 96 4XY 0.04128 0.08079 0.01128 0.07225 -0.04452 97 4XZ 0.00076 -0.01419 0.02757 0.01638 0.03727 98 4YZ 0.00806 0.07330 0.10624 -0.03366 0.01024 99 11 O 1S -0.01325 0.00838 0.00084 -0.01127 -0.01673 100 2S -0.23610 0.16496 0.02240 -0.18673 -0.05752 101 2PX 0.05916 0.14297 0.19143 0.24085 -0.13445 102 2PY 0.41229 0.30917 0.53333 0.08994 0.00119 103 2PZ 0.09406 -0.06087 -0.09465 -0.31087 -0.13268 104 3S 0.79034 -0.66875 0.00005 0.64001 0.86967 105 3PX -0.23452 -0.11897 -0.35613 -0.57403 -0.05325 106 3PY -0.55611 -0.54477 -1.03391 -0.17559 -0.08945 107 3PZ -0.22394 0.18839 0.16258 0.42369 0.14410 108 4XX -0.09521 0.01039 -0.02807 -0.09440 -0.03603 109 4YY -0.04299 0.04656 0.04606 -0.01037 0.01344 110 4ZZ -0.07913 0.09242 0.00890 -0.06507 -0.07666 111 4XY 0.00456 -0.07978 -0.06105 0.02703 0.07299 112 4XZ 0.00340 -0.04139 0.00722 0.02803 0.06895 113 4YZ -0.04543 -0.00265 -0.02842 -0.05114 -0.05060 114 12 C 1S -0.03544 0.00895 -0.01779 -0.01629 -0.04073 115 2S -0.36069 0.03737 -0.09726 -0.45071 -0.81477 116 2PX -0.14255 0.11745 0.06229 -0.10621 0.11476 117 2PY 0.04420 -0.06195 0.10665 -0.05808 0.23494 118 2PZ -0.07991 -0.02658 -0.05251 -0.00227 -0.06476 119 3S 1.02301 -0.63426 -0.60872 1.19016 1.17928 120 3PX 0.48740 -0.44647 -0.38229 0.08252 -0.31286 121 3PY -0.15059 0.44084 0.11017 0.15284 -0.08988 122 3PZ 0.17592 -0.13550 -0.35041 0.15022 -0.10745 123 4XX -0.03360 0.02024 0.00183 -0.02760 -0.00771 124 4YY -0.02362 -0.03407 -0.06285 0.00881 -0.05819 125 4ZZ -0.00973 0.00661 0.01877 -0.03812 -0.04908 126 4XY 0.00641 -0.05042 0.00231 -0.04373 0.03514 127 4XZ -0.02483 -0.03949 -0.04444 0.07140 -0.01780 128 4YZ -0.02266 0.06370 0.02186 0.01075 -0.00576 129 13 H 1S -0.20789 0.02582 -0.11664 -0.05248 -0.14302 130 2S -0.30588 0.29621 0.30454 -0.35381 -0.08686 131 14 H 1S -0.19459 0.22364 -0.06075 0.00540 -0.19601 132 2S 0.15821 -0.60003 -0.12717 -0.31375 -0.28025 133 15 H 1S -0.14725 0.03398 -0.13436 0.02886 -0.19322 134 2S -0.00528 -0.02179 -0.09373 -0.23345 -0.30605 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.31492 1.34681 1.37077 1.38279 1.41679 1 1 N 1S -0.04582 0.03544 0.02152 0.00148 -0.03153 2 2S -0.86447 0.59272 0.27292 0.00947 -0.48623 3 2PX 0.17142 0.12267 0.04475 -0.02573 -0.10818 4 2PY -0.11402 0.14873 -0.01614 0.01412 0.00331 5 2PZ 0.26376 0.08528 0.10201 -0.05277 -0.02794 6 3S 2.95116 -2.36937 -1.32591 -0.02819 1.89282 7 3PX -1.07801 -0.91700 -0.15663 0.27381 0.52743 8 3PY 0.72764 -0.46878 0.18840 -0.06909 0.28591 9 3PZ -1.17283 -0.47979 -0.27711 0.20009 0.17398 10 4XX -0.27386 0.04009 0.26547 -0.04356 -0.00335 11 4YY -0.09618 0.06657 -0.15452 0.05609 -0.29073 12 4ZZ 0.00076 0.13873 0.00731 0.00020 0.09328 13 4XY 0.05139 0.14085 0.09793 -0.01213 0.08512 14 4XZ 0.00349 0.20294 -0.23896 0.06811 -0.15851 15 4YZ 0.00898 -0.13488 -0.26762 0.06770 -0.03208 16 2 C 1S -0.02571 -0.04278 -0.03542 -0.00850 0.02929 17 2S -0.56516 -0.53651 -0.58655 -0.09437 0.45986 18 2PX -0.00047 0.07176 -0.06720 0.08165 0.02891 19 2PY -0.15968 0.16502 -0.03504 0.04033 0.02689 20 2PZ -0.05554 0.06962 -0.09098 0.00500 0.01327 21 3S -0.28784 1.78574 1.49272 0.51982 -1.22267 22 3PX -1.43324 -0.75151 0.08390 -0.14549 0.03816 23 3PY 0.78590 -0.05703 0.00955 -0.28902 -0.20832 24 3PZ -0.11392 0.04963 0.21193 0.11492 -0.03713 25 4XX -0.04192 0.05430 -0.10708 0.03694 -0.07750 26 4YY -0.07492 0.01653 -0.00657 0.00352 0.07994 27 4ZZ 0.01772 -0.16101 0.05494 -0.04603 0.05120 28 4XY 0.10225 -0.06158 -0.05671 0.03345 -0.08138 29 4XZ -0.13721 -0.05998 0.10673 -0.01757 0.04189 30 4YZ 0.01803 -0.13725 0.02208 0.02907 -0.05299 31 3 C 1S 0.01486 0.01370 0.00781 0.00215 -0.00963 32 2S 0.02880 0.04844 0.07309 -0.01336 -0.01026 33 2PX 0.01886 -0.03788 0.01439 -0.00840 0.01350 34 2PY -0.04323 0.01444 -0.02500 -0.01799 -0.01062 35 2PZ -0.04088 0.02281 -0.02774 0.01825 -0.00518 36 3S -1.35684 -0.08442 -0.94123 -0.17613 0.59523 37 3PX -0.22251 -0.74886 -0.04352 0.03818 -0.03012 38 3PY -0.15601 0.52211 0.07466 0.16854 -0.06118 39 3PZ -0.25570 0.39327 0.01698 -0.10118 -0.23538 40 4XX 0.07516 -0.01449 0.10597 0.17903 0.02837 41 4YY 0.01053 0.04039 -0.11473 0.15165 -0.07684 42 4ZZ -0.07985 0.01690 -0.00212 -0.33149 0.05238 43 4XY -0.10078 0.00648 0.12329 0.38533 0.06692 44 4XZ 0.08587 0.03586 -0.08929 -0.14929 -0.05182 45 4YZ 0.03346 -0.03426 0.03426 0.24570 -0.04085 46 4 O 1S -0.02332 0.00939 -0.00603 -0.00265 -0.00173 47 2S -0.26127 -0.08822 -0.04196 -0.05401 0.00753 48 2PX -0.03415 -0.10636 -0.03381 -0.02210 0.04736 49 2PY -0.02347 0.10638 -0.01699 -0.06616 0.01247 50 2PZ -0.05811 0.11827 -0.04788 0.04991 0.00258 51 3S 1.10963 -0.14733 0.31022 0.14798 0.00310 52 3PX -0.03535 0.33260 -0.00287 -0.03902 -0.05500 53 3PY -0.13183 -0.17224 -0.04702 -0.15308 -0.00399 54 3PZ -0.19294 -0.11261 -0.03026 0.03995 0.00445 55 4XX -0.00183 -0.03306 0.07828 0.01221 -0.02192 56 4YY -0.13279 0.03621 -0.10707 -0.28407 0.02070 57 4ZZ -0.09771 -0.01172 -0.00731 0.23211 -0.00785 58 4XY -0.08020 0.02862 0.00718 -0.01533 0.05430 59 4XZ 0.01816 0.01636 -0.03603 -0.07998 -0.03481 60 4YZ 0.04107 -0.07195 0.04454 -0.13309 0.00270 61 5 H 1S -0.02897 -0.12239 -0.17002 0.01160 0.13118 62 2S -0.29620 -0.25100 -0.11984 0.07629 0.13718 63 6 H 1S -0.05261 -0.16942 -0.17200 -0.09712 0.09534 64 2S 0.08566 -0.45868 -0.12817 -0.23581 0.13607 65 7 H 1S 0.16355 0.12343 0.18490 -0.04087 -0.09622 66 2S 0.06471 -0.00592 0.13734 -0.05000 -0.12936 67 8 O 1S -0.01963 0.02866 -0.01733 -0.00306 0.01397 68 2S -0.21548 0.60863 -0.30161 -0.00989 0.16401 69 2PX 0.14613 0.24696 -0.03541 0.04999 -0.01736 70 2PY -0.23854 -0.04751 -0.02755 0.02925 0.04644 71 2PZ -0.31145 0.02060 -0.09388 -0.05874 0.05080 72 3S 0.70431 -1.47929 0.81857 0.08330 -0.55929 73 3PX -0.50259 -0.62098 0.10917 -0.06083 -0.03269 74 3PY 0.63177 0.01777 0.14661 0.08699 -0.10373 75 3PZ 0.80682 -0.18849 0.24610 0.06177 -0.16856 76 4XX -0.00035 0.26999 -0.13653 -0.17213 0.03953 77 4YY -0.05124 0.09033 -0.08278 0.11039 0.02099 78 4ZZ -0.13926 0.11881 -0.01901 0.04820 0.07958 79 4XY 0.05317 -0.02817 -0.07368 -0.35352 -0.04176 80 4XZ -0.00589 0.02430 0.04046 0.22628 -0.00194 81 4YZ -0.08255 0.06399 -0.08416 -0.10305 -0.00628 82 9 H 1S -0.39981 -0.01177 -0.12390 -0.04627 0.09611 83 2S -0.39984 -0.01963 -0.12071 -0.04287 0.08277 84 10 C 1S 0.00962 0.01521 0.00076 -0.00518 0.00549 85 2S 0.47028 0.17715 0.10768 -0.10541 -0.05357 86 2PX -0.07030 0.09060 -0.00738 -0.00787 0.08244 87 2PY 0.00188 0.17037 0.10514 -0.01035 -0.07225 88 2PZ -0.07530 -0.05511 -0.00941 0.01409 -0.04199 89 3S -1.74881 -0.99475 -0.41809 0.18695 -0.37985 90 3PX 0.70154 -1.17589 -0.29511 -0.06352 0.46640 91 3PY -0.54429 -2.60420 -0.80495 0.35369 0.98672 92 3PZ 0.83897 0.71908 0.36585 -0.30373 0.14686 93 4XX -0.00942 -0.05659 -0.26643 0.05016 -0.27651 94 4YY -0.03011 -0.00689 0.29667 -0.07793 -0.18010 95 4ZZ 0.05834 0.05728 -0.03064 0.01149 0.44098 96 4XY 0.09118 0.12120 -0.03518 0.02279 0.21332 97 4XZ -0.03515 0.01834 0.22987 -0.06624 0.14575 98 4YZ -0.10142 -0.09840 0.26369 -0.07129 -0.00484 99 11 O 1S -0.00178 -0.01404 -0.00618 -0.00445 0.00819 100 2S -0.21040 -0.28350 -0.21224 -0.01848 0.22007 101 2PX 0.16760 0.00720 0.08425 -0.02494 -0.03689 102 2PY 0.08648 -0.17695 -0.07714 0.00929 0.05049 103 2PZ 0.08461 0.11174 0.04148 -0.02903 -0.08651 104 3S 0.17322 0.74827 0.41385 0.18476 -0.48438 105 3PX -0.27237 0.08200 -0.08328 -0.04419 0.19811 106 3PY -0.09917 0.71594 0.24272 -0.04202 -0.37714 107 3PZ -0.21355 -0.42077 -0.23988 0.04492 -0.01424 108 4XX -0.03064 -0.01006 -0.02790 -0.01509 0.26910 109 4YY -0.04827 -0.07888 0.04925 -0.02634 0.10089 110 4ZZ -0.05483 -0.13747 -0.16782 0.01672 -0.21101 111 4XY -0.01298 0.03411 -0.06893 0.02050 -0.12554 112 4XZ -0.02999 -0.02749 -0.00483 -0.00510 -0.08741 113 4YZ -0.03589 0.00333 0.10728 -0.02813 -0.09798 114 12 C 1S -0.00110 -0.07817 -0.00243 0.00445 -0.00121 115 2S 0.25930 -1.08951 0.05793 -0.00369 -0.09099 116 2PX -0.12566 0.05467 -0.00989 -0.00543 -0.00307 117 2PY -0.12674 0.02404 -0.07582 0.01364 0.07775 118 2PZ 0.03621 0.00672 0.00266 -0.00564 0.06102 119 3S 0.35049 4.22785 0.48361 -0.29959 -0.17908 120 3PX 0.29520 0.20752 0.33634 -0.08810 -0.23467 121 3PY -0.36817 -0.75844 -0.26176 0.18567 -0.00389 122 3PZ 0.30937 0.71191 0.01505 -0.01732 -0.28052 123 4XX 0.00430 -0.14023 0.01309 -0.00618 -0.06908 124 4YY 0.07655 0.10757 -0.11884 0.04106 0.19153 125 4ZZ -0.04519 -0.09802 0.11519 -0.03714 -0.12156 126 4XY -0.03648 0.01721 0.06295 -0.03163 -0.06277 127 4XZ 0.12640 0.00171 -0.12714 0.03647 0.22811 128 4YZ -0.01267 0.03791 -0.14336 0.05037 0.20524 129 13 H 1S -0.01228 -0.25134 -0.03773 0.04533 0.00850 130 2S -0.10860 -0.39830 -0.07890 -0.00769 0.08386 131 14 H 1S -0.05134 -0.25146 0.10734 0.00465 -0.07525 132 2S 0.35420 -0.46598 0.15423 -0.10471 0.00663 133 15 H 1S -0.00033 -0.24896 -0.09430 0.04018 0.03055 134 2S 0.29906 -0.21359 0.00838 0.01892 -0.19142 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.49552 1.51398 1.55801 1.60710 1.67693 1 1 N 1S -0.04841 0.00281 0.01857 -0.02735 -0.01284 2 2S -0.88637 0.08505 0.17616 -0.51143 -0.03558 3 2PX 0.10449 0.25314 -0.09086 0.07264 -0.04985 4 2PY -0.09688 0.10162 -0.10688 -0.06908 0.14657 5 2PZ 0.02157 0.02880 -0.06599 -0.00019 -0.09422 6 3S 2.96676 -0.22330 -1.09787 1.63856 0.57960 7 3PX -0.71628 -1.80877 1.53438 0.25611 0.39376 8 3PY 0.60996 -0.59994 0.05150 0.26469 -0.75947 9 3PZ -0.31114 -0.56437 0.60574 0.26645 0.84399 10 4XX -0.15063 0.08125 0.04949 0.02551 0.04999 11 4YY -0.23674 0.22515 0.24337 -0.07876 -0.26712 12 4ZZ 0.10012 -0.26154 -0.17984 -0.11425 0.19033 13 4XY 0.08038 -0.12180 -0.15348 -0.02182 0.09113 14 4XZ -0.17780 -0.14271 -0.00668 0.04761 0.07566 15 4YZ 0.01281 -0.03154 0.00945 -0.01352 0.10368 16 2 C 1S 0.00610 0.03266 -0.06867 0.02370 0.03342 17 2S 0.15081 0.53544 -0.97889 0.69569 0.12666 18 2PX -0.05293 -0.19083 0.07833 -0.11513 0.12130 19 2PY -0.00198 0.01688 -0.13660 0.17952 -0.12549 20 2PZ 0.02183 -0.05460 -0.07227 0.08473 0.01892 21 3S -0.66179 -2.17600 4.35265 -1.35793 -0.56880 22 3PX -1.00470 -0.22844 0.17005 -0.18557 0.31995 23 3PY 0.47932 0.64800 -0.02396 -0.63413 0.53053 24 3PZ -0.18772 -0.52670 0.88007 0.10324 -0.54935 25 4XX -0.07341 -0.07700 -0.08384 0.03417 0.07596 26 4YY 0.04977 -0.13817 -0.03774 0.02786 0.08293 27 4ZZ 0.02018 0.24659 0.09386 -0.05586 -0.14703 28 4XY 0.01425 0.27017 0.02906 0.01054 -0.10999 29 4XZ -0.12002 0.10322 0.12878 0.12584 -0.09895 30 4YZ -0.04860 0.16700 0.10946 -0.14688 0.02864 31 3 C 1S 0.01575 -0.00292 0.02524 -0.01394 -0.00174 32 2S 0.23787 0.14508 0.22227 0.27388 -0.19061 33 2PX 0.08482 0.03374 0.02986 0.14400 -0.03364 34 2PY -0.03939 -0.05682 -0.02949 -0.04430 0.03420 35 2PZ 0.00342 -0.07318 -0.01851 -0.03185 0.04171 36 3S 1.90863 0.96959 0.30213 -0.78689 0.70204 37 3PX -1.30777 0.17737 -1.38810 -0.21910 0.37985 38 3PY 1.05431 0.13617 1.21491 0.03938 -0.54841 39 3PZ 1.16037 0.80165 1.00214 -0.42922 -0.12989 40 4XX -0.04618 -0.09142 0.06421 -0.07220 -0.06336 41 4YY 0.04509 0.26317 -0.18791 -0.06164 0.15804 42 4ZZ 0.03988 -0.16687 0.11549 0.13167 -0.08619 43 4XY 0.09479 -0.04192 0.03374 0.22402 -0.20057 44 4XZ 0.03712 0.20083 -0.01802 0.02440 -0.01206 45 4YZ 0.04525 0.03278 0.02000 -0.15371 0.12027 46 4 O 1S 0.04884 0.02727 0.03433 -0.01561 0.00169 47 2S 0.75207 0.53390 0.68513 -0.50054 0.07447 48 2PX -0.08948 -0.06677 -0.07759 0.00943 0.05151 49 2PY -0.02579 -0.10754 0.02885 0.14121 -0.06110 50 2PZ 0.01957 -0.04426 -0.12145 0.12978 -0.02574 51 3S -2.70773 -1.69839 -2.08629 1.31823 -0.14932 52 3PX 0.69161 0.18097 0.55427 -0.07325 -0.11895 53 3PY 0.27308 0.32142 0.09722 -0.33218 0.16021 54 3PZ 0.61242 0.41676 0.58274 -0.39017 0.07158 55 4XX 0.03461 -0.05219 0.24992 -0.23235 0.03446 56 4YY 0.23016 0.15122 0.06664 0.01862 0.01670 57 4ZZ 0.27067 0.26620 0.13242 -0.08642 -0.00960 58 4XY 0.11883 -0.07877 0.13502 0.14476 -0.13094 59 4XZ 0.10336 0.05100 0.06045 -0.16656 0.15989 60 4YZ -0.08091 -0.06173 0.09575 -0.05100 -0.01643 61 5 H 1S 0.00317 -0.03086 -0.21791 0.17385 -0.03373 62 2S -0.06577 0.04187 -0.16122 0.41201 -0.24403 63 6 H 1S 0.07808 0.23258 -0.45194 -0.01966 0.23395 64 2S 0.15232 0.38673 -0.30621 -0.02116 0.18966 65 7 H 1S -0.06907 -0.03253 -0.02005 -0.10094 -0.24178 66 2S -0.07035 -0.09694 0.03970 -0.04396 -0.18597 67 8 O 1S 0.05743 0.00612 0.03371 -0.00329 -0.00504 68 2S 0.92623 -0.11674 0.49562 -0.07529 0.06916 69 2PX 0.16914 -0.15333 0.08882 -0.02061 0.06034 70 2PY 0.04888 0.04878 0.01593 0.03676 -0.03789 71 2PZ 0.11831 0.04216 0.05225 0.02152 0.00758 72 3S -2.72423 0.12744 -1.56330 0.15473 -0.04533 73 3PX -0.69687 0.28510 -0.45933 0.10244 -0.07106 74 3PY -0.26836 -0.16270 -0.20297 -0.04477 0.09911 75 3PZ -0.71075 -0.21500 -0.46511 0.04727 0.04042 76 4XX 0.31710 -0.04472 0.19840 0.08671 -0.10882 77 4YY 0.15002 0.14608 -0.07308 -0.04358 0.38817 78 4ZZ 0.22602 -0.15474 0.23292 -0.08383 -0.26063 79 4XY -0.12191 0.01665 -0.00688 -0.07702 0.02562 80 4XZ 0.03166 -0.02314 0.01698 -0.12864 0.19936 81 4YZ 0.07339 -0.02032 0.11700 -0.21414 0.26613 82 9 H 1S 0.19405 0.11754 0.08442 0.00343 -0.02022 83 2S 0.02807 0.06518 -0.09005 -0.00067 0.04306 84 10 C 1S 0.01736 0.01738 -0.02990 -0.02529 -0.01682 85 2S 0.24087 0.44554 -0.35941 -0.37150 -0.30117 86 2PX 0.01320 -0.02349 0.03149 0.08565 -0.05018 87 2PY 0.01559 0.02461 -0.04813 -0.02472 -0.10522 88 2PZ 0.01379 -0.07332 0.02215 0.07111 0.00941 89 3S -1.21458 -0.96448 0.19903 -1.44215 0.06478 90 3PX 0.77188 -0.60926 -0.63834 -1.14777 -0.98542 91 3PY -0.30336 -2.08240 1.82533 1.48393 1.90519 92 3PZ 0.49525 0.76723 -1.19515 -1.42951 -1.73349 93 4XX 0.04584 -0.04623 0.00829 -0.01789 -0.14376 94 4YY 0.10760 0.00140 -0.09821 0.09963 0.10762 95 4ZZ -0.14499 0.08336 0.10688 -0.09771 0.07147 96 4XY -0.10444 0.07007 0.02123 0.01274 0.01876 97 4XZ 0.04208 0.04111 -0.07911 -0.07212 -0.04148 98 4YZ 0.09132 0.01693 -0.07132 -0.05476 0.07467 99 11 O 1S 0.01058 -0.00742 -0.03212 -0.06411 -0.04679 100 2S 0.12753 -0.32855 -0.60038 -1.13199 -0.77082 101 2PX 0.00868 0.13061 0.08677 0.11498 0.02644 102 2PY 0.05630 -0.07292 -0.01470 0.00156 -0.01563 103 2PZ 0.03244 0.09463 0.04187 0.10414 -0.01797 104 3S -0.53447 0.60096 2.00319 3.75299 2.81350 105 3PX 0.03092 -0.11412 -0.54065 -0.99993 -0.74038 106 3PY -0.08524 0.41507 -0.11519 0.02328 -0.08592 107 3PZ 0.07927 -0.33150 -0.28705 -0.62562 -0.33207 108 4XX -0.03911 0.00931 -0.13763 -0.38172 -0.26833 109 4YY 0.07355 -0.10723 -0.13235 -0.13695 -0.01050 110 4ZZ 0.07273 -0.11409 -0.15270 -0.26139 -0.22203 111 4XY 0.03461 -0.04057 -0.00223 0.11698 -0.05919 112 4XZ 0.09262 -0.08697 -0.10107 -0.04695 -0.07903 113 4YZ -0.00781 0.04809 -0.02343 -0.09021 -0.01236 114 12 C 1S -0.02018 -0.05453 0.06006 0.02183 0.04426 115 2S -0.19607 -0.52222 0.81447 0.16134 0.47992 116 2PX 0.01336 -0.00748 -0.05635 0.10310 0.03061 117 2PY -0.09359 -0.02850 -0.01620 0.06087 0.07599 118 2PZ -0.04891 0.05868 0.03376 0.01814 -0.01704 119 3S 1.10491 2.76522 -3.18722 -1.36913 -2.67392 120 3PX -0.05063 0.28714 0.24197 0.00367 -0.01458 121 3PY -0.23156 -0.74103 0.81882 0.37752 0.71574 122 3PZ 0.23869 0.47769 -0.38045 -0.28577 -0.39189 123 4XX 0.09063 -0.10775 -0.04713 -0.01444 -0.12033 124 4YY -0.17958 0.11444 0.17215 0.05861 0.08816 125 4ZZ 0.08471 -0.05515 -0.07015 -0.02289 0.05271 126 4XY 0.02589 0.03507 0.00125 0.11757 0.16855 127 4XZ -0.06711 0.00121 0.02110 -0.03845 -0.23231 128 4YZ -0.16959 0.06822 0.15783 -0.00344 0.07330 129 13 H 1S -0.08896 -0.19571 0.17051 0.02226 0.14930 130 2S -0.10192 -0.20469 0.08680 0.10695 0.16122 131 14 H 1S 0.01933 -0.21017 0.20734 0.10934 0.14339 132 2S -0.18525 -0.02945 0.29209 0.11259 0.15938 133 15 H 1S -0.12684 -0.16076 0.25364 0.09595 0.15363 134 2S 0.07138 -0.14451 0.29596 -0.05593 0.11735 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.69644 1.70217 1.75277 1.77342 1.80185 1 1 N 1S 0.01059 0.00623 -0.00251 -0.01220 0.02355 2 2S -0.00614 -0.08200 -0.03798 0.03082 0.06323 3 2PX 0.06830 -0.05525 -0.07833 0.14534 -0.11484 4 2PY -0.03362 -0.15944 -0.05844 0.10692 -0.08705 5 2PZ -0.09709 0.07478 -0.10218 -0.01600 -0.02678 6 3S -1.06061 -0.11842 -0.29140 0.50221 -0.71425 7 3PX 0.25727 0.12073 0.43822 -0.23415 0.27275 8 3PY -0.76891 0.92683 0.06485 -0.08264 -0.14416 9 3PZ 0.97857 -0.67311 0.49880 0.05372 0.12892 10 4XX 0.10314 -0.03797 0.01627 -0.00354 -0.07690 11 4YY 0.02891 0.18129 0.15637 -0.04077 0.22076 12 4ZZ -0.17285 -0.15145 -0.19420 0.09106 -0.05462 13 4XY -0.08602 0.06045 -0.01686 -0.17878 0.04797 14 4XZ 0.02507 -0.08562 -0.19062 -0.05001 0.03575 15 4YZ -0.09266 -0.00423 0.07259 0.02946 -0.03445 16 2 C 1S -0.06423 -0.01409 -0.00552 0.01337 -0.03428 17 2S -0.59203 -0.01918 -0.12991 -0.11694 -0.47197 18 2PX -0.20196 0.01239 0.11056 0.00543 0.07675 19 2PY -0.05715 0.04160 -0.06231 -0.05513 -0.06367 20 2PZ 0.10513 0.00501 -0.03161 -0.08231 -0.00521 21 3S 2.96681 0.10804 0.16390 -0.45297 1.88301 22 3PX 0.94380 -0.30610 0.96753 0.10652 -0.56463 23 3PY 0.93735 -0.60529 0.03065 0.01285 0.22247 24 3PZ 0.15721 0.36766 0.06721 0.08649 0.04344 25 4XX 0.23804 -0.26773 -0.12463 0.06142 0.14136 26 4YY -0.03343 0.22642 0.02524 -0.18072 0.14081 27 4ZZ -0.22668 0.04519 0.12531 0.13994 -0.22878 28 4XY 0.22650 -0.18644 -0.04835 0.13717 0.04786 29 4XZ 0.08810 0.20690 0.00206 -0.11103 -0.18246 30 4YZ -0.06386 0.02310 0.10942 0.17360 -0.16098 31 3 C 1S -0.00375 0.00074 -0.00886 0.00369 0.04201 32 2S 0.33742 0.02147 -0.14653 -0.03858 0.40750 33 2PX 0.19211 0.00470 0.10827 0.04102 -0.05277 34 2PY -0.03867 0.02447 0.01701 0.01653 -0.05055 35 2PZ 0.02962 -0.04686 0.07624 0.00672 -0.07660 36 3S -1.29045 -0.17752 -0.83606 -0.62740 -1.83705 37 3PX -1.81564 -0.19669 -0.89638 0.04683 1.18653 38 3PY 0.12197 0.20308 -1.11141 -0.41735 0.48588 39 3PZ -0.01809 -0.16421 -1.95799 -0.80691 1.34468 40 4XX -0.12198 0.08695 -0.03265 -0.04331 -0.29068 41 4YY 0.10577 -0.16372 0.12833 0.00260 0.22585 42 4ZZ -0.02242 0.07845 -0.04815 0.07431 0.08915 43 4XY 0.05450 0.05442 -0.10967 -0.00788 0.08101 44 4XZ 0.26112 -0.03091 -0.12160 -0.20609 -0.13746 45 4YZ 0.01731 -0.11199 0.01612 -0.01736 -0.07402 46 4 O 1S -0.01367 -0.00483 -0.05147 -0.02203 0.01531 47 2S -0.42857 -0.04864 -1.00481 -0.42021 0.35332 48 2PX -0.01585 -0.01176 0.13222 0.10532 0.05264 49 2PY 0.10899 0.06895 0.00318 0.00935 -0.05817 50 2PZ 0.21173 -0.05946 0.11298 -0.00538 -0.06134 51 3S 1.20535 0.23099 3.48701 1.46421 -1.13855 52 3PX 0.24757 0.02411 -0.29424 -0.24198 -0.18840 53 3PY -0.28801 -0.14869 -0.41929 -0.18377 0.20902 54 3PZ -0.47569 -0.01070 -0.87310 -0.30974 0.23622 55 4XX -0.11338 0.01935 -0.13445 0.09450 -0.27223 56 4YY -0.05912 0.09746 -0.17264 -0.18429 0.25773 57 4ZZ -0.09876 -0.14790 -0.29273 -0.15661 0.21793 58 4XY -0.12912 0.07818 -0.04882 0.60422 0.31075 59 4XZ 0.00630 -0.03760 0.30681 -0.07997 -0.00770 60 4YZ 0.00512 0.08798 -0.28659 -0.13029 -0.18167 61 5 H 1S -0.36808 0.08019 -0.09326 0.09102 -0.19705 62 2S -0.36673 0.24709 -0.09923 0.01969 -0.10424 63 6 H 1S -0.16730 -0.16606 0.02987 0.04225 -0.23712 64 2S 0.20517 -0.25691 0.08010 0.01743 -0.10432 65 7 H 1S -0.35453 0.32127 -0.09545 -0.08947 -0.07324 66 2S -0.21912 0.22599 -0.08385 -0.00750 -0.04675 67 8 O 1S 0.01566 0.00790 0.00783 -0.00890 -0.04598 68 2S 0.28041 0.02292 0.40445 0.09202 -0.49609 69 2PX 0.05909 -0.03422 0.14935 0.09657 0.08083 70 2PY -0.00224 0.01561 0.00107 -0.01676 -0.04362 71 2PZ 0.06569 -0.01518 0.07261 0.04538 -0.01955 72 3S -1.03782 -0.19668 -1.19323 -0.05315 2.21771 73 3PX -0.32979 -0.04496 -0.42045 -0.06701 0.58803 74 3PY 0.00787 -0.06949 0.17194 0.08609 0.04637 75 3PZ -0.24088 0.01339 0.03640 0.10988 0.30241 76 4XX 0.28513 -0.05178 0.23211 0.02987 -0.33652 77 4YY 0.18880 0.58341 -0.08893 0.22991 0.04747 78 4ZZ -0.30150 -0.49808 0.07950 -0.22710 -0.01809 79 4XY -0.13055 -0.13206 -0.15710 0.00863 0.22935 80 4XZ -0.00749 0.23289 -0.16573 -0.03710 0.03816 81 4YZ 0.08001 0.19405 -0.07557 0.06707 -0.06468 82 9 H 1S -0.02045 0.01536 -0.08373 -0.06961 -0.09220 83 2S -0.14988 -0.00971 0.06702 0.06981 0.02434 84 10 C 1S -0.01303 0.00271 -0.00049 0.01491 -0.00512 85 2S -0.32042 0.11536 0.20399 0.15197 0.01194 86 2PX -0.09814 0.14390 0.03105 -0.09604 0.01039 87 2PY -0.06729 0.13507 0.07388 -0.08418 0.05212 88 2PZ -0.02752 0.02289 -0.03150 -0.00256 -0.04758 89 3S 2.47291 -0.85569 -0.66706 -0.23768 0.17235 90 3PX 0.01032 0.27366 0.06511 0.56324 -0.39039 91 3PY 0.90013 -1.09604 -0.30953 0.34684 -0.35273 92 3PZ -0.66118 0.94933 0.22941 0.06937 -0.05184 93 4XX -0.14479 0.18469 0.14043 -0.13643 0.04972 94 4YY 0.17182 -0.14815 -0.14484 0.08115 -0.04226 95 4ZZ -0.01883 -0.08777 -0.00656 0.10035 -0.02109 96 4XY 0.05170 0.02583 -0.00946 -0.17844 0.11034 97 4XZ 0.06998 0.01812 0.05913 -0.03068 0.03625 98 4YZ 0.00102 0.01025 0.24395 -0.08532 0.14287 99 11 O 1S 0.01073 0.01474 0.00524 0.00525 -0.00275 100 2S 0.44466 0.13894 -0.03799 0.09676 -0.01354 101 2PX -0.12388 0.02304 0.01034 0.04494 -0.03980 102 2PY 0.05598 -0.06165 -0.12157 0.12370 -0.08812 103 2PZ -0.15960 0.09895 0.07496 -0.04997 -0.00418 104 3S -0.99868 -0.74811 -0.01518 -0.34395 0.14337 105 3PX 0.29730 0.23101 0.05045 -0.04649 0.06087 106 3PY -0.23537 0.18165 0.18117 -0.23211 0.18856 107 3PZ 0.38703 -0.04447 -0.07462 0.12324 -0.03398 108 4XX 0.15452 0.00138 -0.12018 0.14483 -0.12304 109 4YY 0.14093 -0.01204 0.05836 -0.11976 0.24118 110 4ZZ -0.04305 0.10646 0.05491 0.03754 -0.13501 111 4XY 0.00038 0.01980 -0.17563 0.03540 -0.16558 112 4XZ 0.06935 0.02339 0.01210 -0.01445 0.11785 113 4YZ 0.03923 -0.08875 -0.00761 0.22504 0.12108 114 12 C 1S 0.05962 -0.03168 -0.01905 0.00285 -0.00435 115 2S 0.56023 -0.13268 0.15779 -0.31658 0.28993 116 2PX -0.12977 0.01232 0.02887 -0.00159 -0.07851 117 2PY 0.05077 -0.11714 -0.11975 0.10224 -0.10729 118 2PZ -0.08507 0.07238 0.09383 -0.06658 0.06862 119 3S -2.61001 1.49640 0.24638 0.39251 -0.26718 120 3PX 0.25358 0.12691 0.09843 -0.23241 0.32980 121 3PY 0.66126 -0.40756 -0.12922 -0.15460 0.14704 122 3PZ -0.30282 0.19562 -0.05883 0.03249 -0.00463 123 4XX 0.02527 0.11096 0.04210 -0.09716 0.06314 124 4YY -0.06348 -0.07436 -0.03237 0.11655 -0.05836 125 4ZZ 0.04698 -0.04070 -0.00458 -0.00201 -0.03318 126 4XY -0.17013 -0.02862 0.09845 -0.03257 -0.10634 127 4XZ 0.16350 0.12875 -0.01622 -0.06229 0.12077 128 4YZ -0.06628 0.00890 0.21157 -0.05227 0.09576 129 13 H 1S 0.24109 -0.16327 -0.12880 0.06430 -0.00873 130 2S -0.01343 -0.08662 0.01930 0.00737 -0.10624 131 14 H 1S 0.18843 -0.08605 -0.06604 -0.00190 -0.02034 132 2S 0.34824 0.01876 0.22354 -0.15995 0.13386 133 15 H 1S 0.19977 -0.09758 -0.08966 -0.00347 0.00106 134 2S 0.16524 -0.05957 -0.02786 -0.07498 0.10999 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.81087 1.81645 1.82591 1.90138 1.91299 1 1 N 1S -0.01269 -0.02296 -0.00037 -0.02164 0.00452 2 2S -0.16483 -0.15804 -0.09215 -0.04476 -0.03925 3 2PX 0.02589 0.12811 -0.03088 0.05014 0.00497 4 2PY 0.01184 0.03346 0.05516 0.03273 0.00363 5 2PZ -0.01188 0.07322 -0.02369 -0.05061 -0.05953 6 3S 0.80902 1.38151 0.40849 0.41226 -0.43421 7 3PX 0.05159 0.56050 1.14014 -0.01335 0.41164 8 3PY 0.21961 0.83352 0.07134 -0.00976 -0.18372 9 3PZ 0.04132 -0.26207 0.45896 0.24467 0.38369 10 4XX -0.09557 -0.06141 0.04952 -0.04375 0.20203 11 4YY -0.01889 0.01758 -0.15854 0.00509 -0.24254 12 4ZZ 0.04987 0.04790 0.12417 -0.01961 0.03809 13 4XY -0.02191 -0.16164 -0.02192 0.03816 0.00649 14 4XZ 0.07624 0.08143 -0.08125 -0.09074 -0.10444 15 4YZ 0.11841 0.04488 -0.02398 -0.06231 0.08071 16 2 C 1S -0.00183 -0.01824 -0.06262 -0.02381 0.00324 17 2S 0.22929 -0.29319 -0.53316 -0.22086 -0.02521 18 2PX -0.05078 -0.09155 -0.06245 -0.02049 0.03540 19 2PY 0.10506 -0.02490 0.02779 -0.01736 -0.00416 20 2PZ 0.07804 -0.01009 0.05625 0.02687 -0.00683 21 3S -0.26554 0.90133 3.02585 0.38684 0.02344 22 3PX -0.02509 -0.36601 0.14039 0.60540 0.70265 23 3PY -0.19438 -0.34325 0.29803 0.32732 0.02325 24 3PZ -0.03767 0.46889 0.45026 -0.07737 -0.01611 25 4XX 0.10164 -0.04809 0.17373 -0.14624 -0.10788 26 4YY -0.10998 0.14398 -0.05670 0.01913 0.02157 27 4ZZ -0.03683 -0.09861 -0.12567 0.14446 0.09381 28 4XY 0.02495 -0.10662 0.07618 0.15066 -0.06249 29 4XZ -0.03894 0.08871 -0.01835 0.03087 0.21312 30 4YZ -0.03134 0.03328 -0.17617 0.00445 -0.07727 31 3 C 1S -0.01733 0.00966 0.01329 0.00784 -0.00147 32 2S -0.09371 0.17355 0.33449 -0.05416 -0.04526 33 2PX -0.00363 0.01939 0.03778 0.00440 0.05184 34 2PY 0.03508 0.02861 -0.02407 -0.06129 -0.10337 35 2PZ 0.04936 -0.05191 -0.03881 -0.10218 -0.07196 36 3S 0.92571 -0.84255 -1.50505 -0.73024 -0.25062 37 3PX -0.42022 0.04661 -0.44385 -1.25748 -0.92695 38 3PY 0.31416 0.50582 0.70374 -0.84866 -0.84107 39 3PZ 0.19535 0.28216 0.91129 -1.58921 -1.45133 40 4XX 0.11915 -0.01040 -0.06948 0.25021 0.11425 41 4YY -0.17172 -0.14151 -0.04027 0.05954 0.09943 42 4ZZ 0.00327 0.12699 0.05821 -0.26787 -0.18864 43 4XY 0.05294 0.10033 0.13011 -0.06518 -0.07844 44 4XZ 0.16390 -0.06432 0.11844 0.02742 -0.00433 45 4YZ 0.06017 -0.05684 -0.02414 -0.26152 -0.17950 46 4 O 1S 0.01205 0.00143 0.01000 -0.04565 -0.03667 47 2S 0.09852 0.00933 -0.00615 -0.46171 -0.35502 48 2PX -0.08842 -0.00421 -0.11241 -0.16040 -0.08873 49 2PY 0.06603 0.06085 0.07173 -0.08164 -0.06897 50 2PZ 0.06812 -0.01815 0.06923 -0.15741 -0.12402 51 3S -0.61941 -0.10493 -0.31035 2.51932 2.01726 52 3PX 0.26925 0.02586 0.28508 0.12038 0.01908 53 3PY -0.00109 -0.11688 -0.08581 -0.31673 -0.22305 54 3PZ 0.12172 0.04870 -0.02801 -0.55504 -0.41975 55 4XX 0.21770 -0.32982 -0.10435 -0.29172 -0.21056 56 4YY -0.15701 0.42967 0.10475 0.06469 -0.03316 57 4ZZ 0.00274 -0.09694 0.03011 -0.04135 0.02668 58 4XY 0.00508 -0.27331 0.05646 0.06327 -0.04638 59 4XZ -0.27947 0.30970 -0.10725 -0.24052 -0.10885 60 4YZ 0.24212 -0.05942 0.03846 -0.12612 -0.13227 61 5 H 1S 0.07958 0.15399 -0.26893 -0.21462 -0.13890 62 2S 0.03455 0.07800 -0.16005 -0.21478 -0.05635 63 6 H 1S 0.05629 -0.22699 -0.18450 -0.04409 0.06429 64 2S -0.06312 -0.15237 -0.08143 0.08274 0.02352 65 7 H 1S -0.03876 0.10003 -0.14423 -0.16253 0.04255 66 2S -0.03935 0.18155 -0.12594 -0.05270 -0.00424 67 8 O 1S 0.01800 -0.00857 -0.00992 0.03061 0.02031 68 2S 0.07042 -0.13728 -0.22746 0.25390 0.26564 69 2PX -0.09309 0.00888 -0.03698 -0.05875 0.00347 70 2PY 0.01191 0.04615 0.00383 -0.07139 -0.06364 71 2PZ -0.00809 -0.04060 -0.01575 -0.10932 -0.06174 72 3S -0.57956 0.49978 0.68751 -1.33640 -1.16218 73 3PX -0.12348 0.11274 0.22104 -0.34217 -0.33476 74 3PY -0.07466 -0.11367 -0.06871 0.21252 0.20394 75 3PZ -0.17473 0.12353 0.00237 0.10057 0.06825 76 4XX 0.14915 -0.13916 -0.03492 -0.03004 -0.03367 77 4YY -0.02103 0.01381 0.00347 -0.01453 -0.05404 78 4ZZ -0.07172 0.04921 -0.09396 0.23100 0.24712 79 4XY -0.03061 -0.20129 0.00075 0.18297 0.19894 80 4XZ -0.00952 0.09811 0.03517 0.25441 0.20700 81 4YZ 0.05012 -0.13366 -0.02168 0.17928 0.20456 82 9 H 1S 0.05249 -0.03852 -0.03745 0.07718 0.05257 83 2S -0.07108 -0.02269 -0.09003 0.01936 0.02572 84 10 C 1S 0.01021 0.01479 0.01854 -0.01588 0.01728 85 2S 0.34755 0.11426 0.51352 -0.10811 -0.07004 86 2PX -0.05586 0.03379 -0.15289 0.02929 -0.03699 87 2PY 0.03727 -0.05621 0.03538 -0.06390 0.07679 88 2PZ -0.02977 0.03294 -0.07090 0.06308 -0.02396 89 3S -1.09302 -0.83211 -1.37862 1.55207 -1.18669 90 3PX 0.51603 1.36172 1.02137 1.29201 -1.42620 91 3PY -0.24779 0.99890 0.41046 0.44442 0.57258 92 3PZ 0.53033 0.44670 0.30161 0.59511 -0.82505 93 4XX 0.05517 -0.09143 0.07197 0.06026 -0.05639 94 4YY -0.05251 -0.00331 -0.27179 -0.04159 0.15304 95 4ZZ -0.02537 0.11584 0.18495 -0.04798 -0.02993 96 4XY -0.10218 -0.30725 -0.11227 -0.13234 -0.01351 97 4XZ 0.03789 0.04088 -0.08459 0.21140 -0.28555 98 4YZ 0.18784 -0.12515 0.13552 -0.08623 0.09687 99 11 O 1S 0.00699 0.01592 0.01029 0.03759 -0.04153 100 2S 0.06233 0.17374 0.17058 0.46539 -0.44002 101 2PX -0.00725 0.11693 -0.02084 0.09066 -0.16642 102 2PY -0.04563 0.13108 -0.05867 -0.00037 0.08785 103 2PZ 0.05462 0.02411 -0.01343 0.08796 -0.05956 104 3S -0.33472 -0.87346 -0.53464 -2.14321 2.30880 105 3PX 0.07149 -0.00951 0.05485 0.41468 -0.38990 106 3PY 0.04860 -0.41396 -0.03782 -0.25930 0.01774 107 3PZ -0.03344 0.15367 0.10992 0.32512 -0.40720 108 4XX -0.29468 0.07700 0.13763 0.02889 -0.14484 109 4YY 0.31647 -0.01363 -0.43686 0.25663 -0.31790 110 4ZZ 0.02265 0.04020 0.40564 -0.01878 0.20450 111 4XY -0.30747 -0.05895 -0.24736 0.17557 -0.07414 112 4XZ 0.24809 0.07943 -0.28244 0.18574 -0.10083 113 4YZ 0.39115 0.35384 -0.16783 -0.21952 0.32501 114 12 C 1S -0.02897 0.01339 -0.01645 0.02574 0.00333 115 2S -0.18975 -0.07708 0.08235 0.27420 -0.11277 116 2PX 0.03588 -0.00853 -0.00376 0.04440 -0.03832 117 2PY -0.04177 0.09991 -0.12162 0.02090 0.06280 118 2PZ 0.08950 -0.02385 0.03221 0.00300 -0.04259 119 3S 1.11827 -0.20450 0.29022 -1.01557 -0.28671 120 3PX -0.14630 -0.27444 -0.22474 -0.40955 0.55068 121 3PY -0.39393 -0.23463 0.00096 0.01667 0.06521 122 3PZ -0.12841 -0.21529 0.06706 -0.38349 -0.03699 123 4XX -0.09243 -0.18494 -0.01585 -0.21198 0.11220 124 4YY 0.18733 0.27121 -0.07142 0.24313 -0.05868 125 4ZZ -0.08733 -0.07114 0.09127 -0.04371 -0.01230 126 4XY 0.07997 0.07060 0.15874 0.23438 -0.23962 127 4XZ 0.01053 -0.06209 -0.32573 -0.20978 0.38716 128 4YZ 0.30096 0.02866 0.12852 0.11431 0.03901 129 13 H 1S -0.11554 0.05962 -0.05211 0.11332 -0.05213 130 2S 0.04427 0.09490 -0.00510 0.20286 -0.12647 131 14 H 1S -0.07605 0.04113 -0.09968 0.12649 0.00892 132 2S -0.04419 0.06837 -0.09870 0.12997 0.26619 133 15 H 1S -0.14704 0.03309 -0.06807 0.06649 -0.04830 134 2S -0.19930 -0.07916 0.06974 -0.05193 -0.00875 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.95219 1.97587 1.99708 2.00499 2.06631 1 1 N 1S 0.00765 0.00203 -0.04158 0.01713 -0.02638 2 2S 0.12591 0.17390 0.01693 0.66055 0.03663 3 2PX -0.06732 -0.10125 -0.08682 -0.13526 0.01647 4 2PY 0.04557 -0.00529 0.08788 0.13102 0.08124 5 2PZ 0.04529 -0.08216 -0.08412 -0.06275 0.02563 6 3S -0.09906 -0.57957 1.43281 -1.76598 0.90590 7 3PX 0.58922 0.88247 0.58428 0.50842 0.32121 8 3PY 0.24851 0.21355 0.20501 -0.77806 0.16231 9 3PZ -0.48392 0.30968 0.60055 0.19667 0.34271 10 4XX 0.17187 -0.17640 -0.19655 -0.08366 -0.09140 11 4YY -0.21921 0.06075 0.26806 -0.17640 0.24840 12 4ZZ 0.10412 0.16963 -0.07317 0.36946 -0.17522 13 4XY 0.16687 0.10478 0.03004 0.12083 -0.06800 14 4XZ -0.14919 0.12924 -0.18762 -0.20606 -0.15501 15 4YZ -0.03074 0.24752 -0.01553 -0.01405 -0.01626 16 2 C 1S -0.03670 -0.04555 -0.00010 -0.04280 0.01837 17 2S -0.36297 -0.30376 0.49153 -0.18005 0.26292 18 2PX -0.06687 -0.02797 0.16124 0.10377 0.15083 19 2PY -0.01252 0.01506 0.01462 -0.00290 -0.06259 20 2PZ -0.03838 0.05311 0.11764 0.07911 0.04865 21 3S 1.84383 2.30262 -0.48853 2.22442 -0.75224 22 3PX -0.32722 0.14480 -0.21091 -0.12885 0.00427 23 3PY 0.65834 0.30099 -0.35351 0.39072 -0.25909 24 3PZ 0.37048 0.72888 -0.76182 0.44134 -0.39696 25 4XX -0.25278 -0.33594 -0.25552 -0.11751 0.06558 26 4YY 0.24095 0.28994 0.39256 -0.06295 0.26700 27 4ZZ 0.02975 0.08160 -0.14100 0.23919 -0.33998 28 4XY -0.22665 -0.18045 0.20444 0.26594 -0.20023 29 4XZ 0.08127 0.10879 -0.18453 -0.22663 -0.22773 30 4YZ -0.15142 0.19164 -0.36787 0.05151 0.07308 31 3 C 1S 0.01988 0.01216 0.01025 0.01605 -0.03235 32 2S 0.32521 0.13786 0.13016 0.18500 -0.34656 33 2PX -0.05282 -0.03600 0.03457 -0.02330 -0.02690 34 2PY -0.08594 -0.04991 -0.08545 0.09427 0.04418 35 2PZ 0.04131 0.08139 -0.10045 -0.03095 0.20477 36 3S -1.24190 -1.19747 0.19593 -1.09746 1.07927 37 3PX 0.28131 -1.16924 0.38520 -0.35613 0.27619 38 3PY 0.54742 0.28990 -0.14655 0.68345 -0.22947 39 3PZ 1.64837 0.37085 0.02534 0.74058 -0.07395 40 4XX -0.19953 0.16464 -0.08415 0.10090 0.06488 41 4YY 0.18016 -0.06854 0.22233 -0.11428 -0.22366 42 4ZZ -0.00571 -0.17435 -0.04066 -0.03165 0.06120 43 4XY 0.01643 -0.03162 0.07238 0.03411 -0.07963 44 4XZ 0.10491 0.21989 -0.10051 0.08814 0.08968 45 4YZ 0.05590 -0.00394 -0.23145 -0.06560 0.38837 46 4 O 1S 0.02189 -0.00202 0.00401 0.01017 0.00584 47 2S 0.26990 -0.09029 -0.00951 0.10260 -0.08094 48 2PX 0.04179 -0.10945 -0.04703 -0.04044 -0.00509 49 2PY -0.03990 -0.01062 -0.05003 0.06519 0.06431 50 2PZ 0.09859 0.03463 -0.06833 -0.02685 0.17967 51 3S -1.30571 0.32605 0.03056 -0.46710 -0.23877 52 3PX 0.02720 0.31468 -0.00436 0.13418 0.08499 53 3PY 0.27810 -0.06285 0.03046 -0.12490 0.08508 54 3PZ 0.11388 -0.20480 -0.01733 0.09728 -0.00820 55 4XX 0.13118 -0.21500 0.41133 -0.05450 -0.28679 56 4YY -0.24417 -0.04941 -0.23670 0.25593 0.03607 57 4ZZ 0.26527 0.24371 -0.09881 -0.11201 0.18140 58 4XY 0.03479 0.09616 -0.20360 -0.01156 0.02054 59 4XZ 0.05979 -0.11419 -0.00536 0.08056 -0.19618 60 4YZ -0.10115 -0.19320 0.15248 0.04923 -0.05661 61 5 H 1S -0.33602 -0.13362 -0.24765 -0.27775 0.20038 62 2S 0.02445 0.04081 -0.05764 -0.06814 -0.09987 63 6 H 1S -0.01858 -0.19974 -0.23163 -0.19842 -0.02999 64 2S 0.11602 0.01150 -0.09078 -0.01175 -0.02478 65 7 H 1S 0.29430 0.12317 -0.32040 -0.00366 -0.18032 66 2S 0.12334 0.06011 0.02487 -0.06115 0.01406 67 8 O 1S -0.01912 0.01814 -0.00384 0.00585 -0.00192 68 2S -0.26530 -0.06654 0.10331 -0.15963 -0.16183 69 2PX -0.00357 -0.15625 0.08024 -0.09116 -0.08447 70 2PY 0.00163 -0.01585 -0.00572 0.04828 -0.04310 71 2PZ 0.09466 -0.00173 0.03792 -0.01011 -0.05708 72 3S 1.18046 -0.29494 0.00601 0.33017 0.20906 73 3PX 0.42454 0.09403 -0.00137 0.20317 -0.01198 74 3PY -0.04663 0.00595 0.00485 -0.19308 0.20060 75 3PZ -0.16889 -0.20180 -0.03296 -0.07616 0.16161 76 4XX 0.09365 0.27503 -0.06571 0.04277 0.15314 77 4YY 0.01480 -0.07034 0.05630 0.05843 -0.14515 78 4ZZ -0.24571 -0.18121 0.04563 -0.13139 -0.07124 79 4XY 0.10467 0.06941 0.10530 -0.19952 0.03176 80 4XZ -0.29779 -0.18728 0.00190 -0.03772 -0.05672 81 4YZ -0.12918 -0.04881 -0.01432 -0.18457 0.18866 82 9 H 1S -0.01699 0.02597 0.08841 0.03480 -0.22425 83 2S -0.03660 -0.06731 0.03597 -0.04408 -0.01622 84 10 C 1S 0.00186 0.00272 0.00036 0.01336 0.00284 85 2S -0.04801 -0.11842 -0.01877 0.07722 0.03659 86 2PX -0.01823 0.08993 0.12883 -0.14469 0.07742 87 2PY 0.00262 -0.01113 0.00630 0.07097 0.08184 88 2PZ 0.11883 -0.05021 0.06168 -0.05525 0.01532 89 3S 0.48719 -0.24499 -1.04466 0.11830 -0.68870 90 3PX 0.72410 0.13747 0.29806 -0.94418 0.13308 91 3PY 0.54974 0.53016 1.07850 0.26823 0.80957 92 3PZ 0.75263 -0.57326 -0.62130 -0.41102 -0.31808 93 4XX 0.05855 -0.04302 -0.02414 -0.00689 -0.08255 94 4YY 0.02797 -0.14189 -0.13055 0.00830 0.07226 95 4ZZ -0.14027 0.19705 0.14620 0.12737 0.05133 96 4XY -0.11660 0.04799 -0.19306 0.02164 -0.26992 97 4XZ 0.02574 -0.08614 0.07796 -0.38888 0.11832 98 4YZ -0.13303 -0.11826 -0.02673 0.13934 0.24635 99 11 O 1S 0.01819 -0.00483 -0.00585 -0.01180 -0.00387 100 2S 0.29360 -0.05232 -0.30912 -0.13601 -0.23381 101 2PX -0.00209 0.02635 0.16589 -0.17361 0.09763 102 2PY 0.06703 -0.00715 0.04692 0.05650 0.05574 103 2PZ 0.08243 -0.07838 0.03314 -0.07358 0.03039 104 3S -1.22776 0.34046 0.86123 0.97270 0.64489 105 3PX 0.29560 -0.17558 -0.39879 -0.08304 -0.27251 106 3PY -0.28097 -0.02157 -0.19817 0.00856 -0.19273 107 3PZ 0.04885 0.11917 -0.03146 -0.19781 -0.07140 108 4XX -0.10070 0.10321 0.11734 -0.08846 0.16863 109 4YY -0.05644 0.09130 -0.14428 0.17045 -0.20161 110 4ZZ 0.30626 -0.22191 -0.12178 -0.07606 -0.06106 111 4XY 0.10946 -0.18336 0.07044 0.35211 0.31734 112 4XZ 0.09821 -0.03322 -0.04430 0.10729 -0.06978 113 4YZ -0.03025 0.20292 0.22683 -0.02657 -0.02290 114 12 C 1S 0.02251 0.01576 0.00026 -0.00191 -0.00162 115 2S 0.19300 0.11019 -0.04620 0.07829 0.00586 116 2PX -0.06541 -0.01980 0.02717 -0.04543 0.03096 117 2PY 0.00058 0.02675 0.05104 0.00262 -0.00960 118 2PZ 0.01152 -0.00934 -0.02116 0.00909 -0.02649 119 3S -0.58733 -0.71662 -0.45801 -0.39045 -0.31510 120 3PX 0.09582 -0.07239 -0.20005 0.08610 -0.05253 121 3PY -0.08143 0.32641 0.12784 0.20498 0.08946 122 3PZ -0.40729 0.18961 -0.01194 -0.14373 -0.28753 123 4XX -0.30508 0.16952 0.07034 0.04327 -0.05245 124 4YY 0.45118 -0.22258 -0.07068 -0.08910 -0.04075 125 4ZZ -0.15386 0.06744 0.00454 0.03785 0.10222 126 4XY 0.00217 -0.00885 0.03408 -0.23331 0.03542 127 4XZ 0.07186 -0.28198 -0.04565 0.00291 0.23134 128 4YZ 0.15219 -0.26885 -0.11027 0.25208 0.19012 129 13 H 1S 0.11958 0.03742 -0.01332 0.11328 -0.02233 130 2S -0.02301 0.00607 0.06389 -0.02781 0.02869 131 14 H 1S 0.17577 -0.08940 -0.02480 -0.16641 0.13499 132 2S 0.12882 0.02698 -0.02305 0.04868 -0.06016 133 15 H 1S 0.06036 0.19912 0.03336 -0.08129 -0.20865 134 2S -0.09924 0.08970 0.03727 0.01538 0.00778 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.09927 2.15256 2.18509 2.25871 2.28135 1 1 N 1S 0.01473 -0.00368 0.01963 0.02845 0.00191 2 2S -0.08952 -0.06625 0.03916 0.48443 0.30356 3 2PX 0.36456 -0.07566 -0.00547 -0.04261 0.09712 4 2PY 0.00319 -0.01543 -0.05485 0.04576 0.09897 5 2PZ 0.16532 -0.01098 -0.00811 -0.02313 0.00505 6 3S 0.28533 0.11429 -0.20884 -1.76600 -1.10850 7 3PX -0.48252 -0.04081 -0.42826 -0.98695 0.18093 8 3PY 0.60579 -0.08303 0.89756 -0.18175 -0.52728 9 3PZ -0.62126 -0.01665 -0.58678 -0.51598 0.20497 10 4XX 0.06681 -0.20549 0.08822 0.13466 0.01535 11 4YY -0.06131 -0.04045 0.15081 -0.17302 -0.07178 12 4ZZ 0.05533 0.25412 -0.18583 0.06916 0.03095 13 4XY -0.21852 -0.04656 -0.08555 -0.21646 -0.05185 14 4XZ -0.02116 0.36565 -0.08789 -0.22471 0.15600 15 4YZ 0.11434 0.02007 0.65358 0.31485 0.11048 16 2 C 1S -0.00388 -0.01594 -0.00479 -0.00222 -0.03866 17 2S -0.19649 -0.17345 -0.07062 0.04192 -0.51706 18 2PX -0.12626 -0.12739 -0.01617 0.00735 -0.08954 19 2PY -0.01958 0.01461 0.07599 0.00051 -0.00676 20 2PZ -0.02875 0.04670 -0.05423 -0.01642 -0.01762 21 3S -0.32630 0.93388 -0.22370 -0.47076 2.12864 22 3PX 0.06079 -0.53551 -0.24929 -0.28966 0.23836 23 3PY -0.05057 -0.06042 -0.26620 -0.32471 1.01100 24 3PZ 0.06887 0.42530 -0.06955 -0.10437 0.50286 25 4XX 0.17052 -0.07869 -0.08889 0.03224 -0.01813 26 4YY 0.03478 0.23516 0.01129 0.23696 -0.24342 27 4ZZ -0.20834 -0.14775 0.10766 -0.28713 0.31113 28 4XY -0.17856 0.18778 -0.04517 0.33982 -0.29692 29 4XZ 0.41226 0.09617 -0.09857 -0.10523 -0.13704 30 4YZ -0.04681 0.41651 -0.30951 0.13847 -0.17992 31 3 C 1S 0.00094 0.03540 -0.00632 -0.00614 0.02641 32 2S 0.12659 0.21285 0.06053 -0.02707 0.16208 33 2PX 0.02553 -0.10254 0.08442 0.05907 -0.10602 34 2PY -0.13237 -0.07352 0.01811 -0.04689 0.08875 35 2PZ -0.04437 -0.04061 -0.06552 0.02057 -0.01445 36 3S -0.22711 -0.67765 -0.19306 0.00955 -0.97204 37 3PX 0.13918 -0.38688 0.06206 0.29876 -0.70561 38 3PY -0.20048 0.48552 0.08289 -0.04319 0.54491 39 3PZ 0.01210 0.49667 -0.08651 -0.04040 0.69302 40 4XX -0.16570 0.14760 -0.11452 0.02278 -0.08315 41 4YY 0.11923 0.05421 0.04244 -0.08092 0.16110 42 4ZZ 0.07769 -0.13654 0.02676 0.03730 -0.07210 43 4XY 0.09017 0.13542 -0.02008 0.15855 -0.14450 44 4XZ -0.04640 -0.08216 0.05794 -0.09838 0.20816 45 4YZ -0.05067 -0.30632 0.00613 0.04391 -0.07542 46 4 O 1S -0.00182 0.00359 -0.00257 -0.00155 0.00767 47 2S -0.08018 0.21965 -0.09919 -0.02474 0.08915 48 2PX -0.00445 -0.04958 -0.01031 0.00230 -0.03318 49 2PY -0.03649 -0.08843 0.03801 0.01966 -0.00378 50 2PZ 0.02618 -0.14534 0.02024 0.01599 0.00036 51 3S 0.22312 -0.39923 0.22645 0.03302 -0.36757 52 3PX -0.02834 0.10243 0.00275 -0.04879 0.18117 53 3PY 0.08992 0.04816 -0.10765 -0.01312 -0.02463 54 3PZ -0.10789 0.08984 -0.03923 -0.00423 0.03675 55 4XX 0.13042 0.14611 0.02115 -0.03383 0.02610 56 4YY -0.25382 -0.05779 0.02498 0.01865 0.05930 57 4ZZ 0.09519 0.04975 -0.09042 -0.01060 -0.02237 58 4XY -0.06742 -0.05065 0.07448 -0.06095 0.10314 59 4XZ 0.04776 0.07839 -0.02555 0.04136 -0.06398 60 4YZ -0.05012 -0.02745 0.07993 -0.00994 0.05366 61 5 H 1S 0.16501 0.31234 -0.19570 0.17472 -0.47343 62 2S -0.01143 -0.06851 0.07063 0.04983 0.03213 63 6 H 1S 0.01857 -0.40116 0.04347 -0.34065 0.31746 64 2S 0.03695 -0.05254 -0.13508 -0.04267 0.12935 65 7 H 1S 0.33710 -0.10879 0.74662 0.50825 0.03823 66 2S 0.18220 -0.05228 0.19416 -0.03580 -0.05037 67 8 O 1S -0.01230 0.01470 -0.00775 -0.01082 0.01138 68 2S 0.03883 0.16153 -0.05930 -0.12054 0.10545 69 2PX 0.08412 -0.00148 0.02120 0.00057 0.00203 70 2PY -0.03055 0.00588 0.00262 -0.02944 0.05373 71 2PZ 0.04443 0.04636 -0.02102 -0.01655 0.02145 72 3S 0.17260 -0.41149 0.23053 0.42548 -0.31862 73 3PX -0.00491 0.04960 -0.02161 0.04747 0.02958 74 3PY 0.11005 -0.14929 0.01617 0.16419 -0.30313 75 3PZ -0.00898 -0.32588 0.16386 0.15961 -0.24596 76 4XX -0.07835 0.07237 -0.06675 0.07513 -0.07733 77 4YY -0.00304 0.11452 -0.06562 -0.07963 0.11032 78 4ZZ 0.05310 -0.09790 0.09568 -0.05630 0.02470 79 4XY 0.20070 0.20070 -0.13184 0.09393 -0.15096 80 4XZ -0.01595 -0.10986 0.08212 -0.06234 0.09365 81 4YZ 0.09999 -0.20090 0.03151 0.17853 -0.28467 82 9 H 1S -0.00731 0.30471 -0.11831 -0.17970 0.25312 83 2S 0.00804 -0.02108 -0.01667 -0.00089 -0.05862 84 10 C 1S 0.02037 -0.00324 0.02882 0.02197 -0.01121 85 2S 0.48539 0.05206 0.11097 0.17813 -0.08553 86 2PX -0.11862 -0.06301 0.06709 -0.13585 -0.02231 87 2PY 0.14544 -0.01120 -0.05107 -0.19140 0.03433 88 2PZ -0.14268 -0.10594 -0.07141 0.03112 -0.10344 89 3S -0.62627 0.00638 -0.50797 -0.07257 0.94747 90 3PX 0.91454 -0.12824 0.65267 -0.69335 -0.48252 91 3PY -0.43721 0.00114 -0.95130 -1.92526 0.51040 92 3PZ 0.66245 0.01047 0.75561 0.56830 -0.55787 93 4XX -0.04101 -0.14871 -0.14827 -0.04107 0.02848 94 4YY -0.14808 0.23344 0.23905 0.13123 -0.05035 95 4ZZ 0.24574 -0.05979 -0.10013 -0.05228 0.07813 96 4XY -0.18782 -0.00983 0.07892 0.04071 -0.20186 97 4XZ -0.26161 0.07359 -0.16209 -0.11628 0.00993 98 4YZ 0.10833 0.20032 0.11307 0.11788 0.04150 99 11 O 1S 0.01023 -0.00493 0.01305 0.00025 -0.01090 100 2S 0.19746 0.04640 0.31737 0.12952 -0.08163 101 2PX -0.02342 -0.07369 -0.10983 -0.08525 0.04838 102 2PY 0.05126 -0.00693 0.00993 -0.01765 0.03972 103 2PZ -0.05850 -0.03575 -0.10398 -0.04457 -0.01410 104 3S -0.79235 0.07050 -1.00279 -0.24023 0.42121 105 3PX 0.06580 0.03960 0.21485 0.22669 -0.14872 106 3PY -0.07499 0.04042 0.10926 0.36207 -0.11146 107 3PZ 0.13102 -0.02324 0.19350 -0.03250 0.04742 108 4XX 0.11210 0.02126 0.16157 -0.13286 0.12593 109 4YY 0.27296 -0.08567 0.15181 0.15180 -0.03211 110 4ZZ -0.25894 0.07429 -0.10920 0.03854 -0.19734 111 4XY 0.28497 -0.01807 -0.06802 -0.14692 0.04665 112 4XZ 0.13225 -0.05680 -0.11852 -0.04842 0.00745 113 4YZ -0.09590 -0.13237 -0.10809 -0.23717 -0.00618 114 12 C 1S -0.01220 -0.00219 -0.01387 -0.03657 0.02528 115 2S 0.04594 -0.02677 -0.23176 -0.43034 0.33163 116 2PX -0.00807 0.05543 -0.00511 0.08700 0.01144 117 2PY -0.06299 -0.00524 -0.06562 -0.01427 -0.01010 118 2PZ 0.06275 -0.06969 -0.03779 0.07679 -0.02751 119 3S 0.65438 0.01178 1.27060 2.05556 -1.25149 120 3PX -0.23208 0.02048 -0.25928 0.40929 0.80164 121 3PY -0.08367 -0.16029 -0.62393 -0.60359 0.65329 122 3PZ 0.06560 -0.30652 0.02670 0.65027 -0.12228 123 4XX 0.21461 -0.25119 -0.53371 0.29411 0.34084 124 4YY -0.21471 -0.15241 0.06688 0.30761 -0.16578 125 4ZZ -0.00154 0.40574 0.49334 -0.57853 -0.19413 126 4XY -0.03541 0.25576 0.02041 0.26575 0.57903 127 4XZ -0.19218 0.32299 0.00203 0.14814 0.40026 128 4YZ 0.23426 0.15838 -0.05984 -0.34288 -0.03416 129 13 H 1S -0.05264 -0.01876 0.25857 -0.48563 -0.53978 130 2S 0.01181 0.06620 0.00800 -0.04308 -0.12931 131 14 H 1S -0.26172 0.31472 0.11249 0.03838 0.52681 132 2S 0.01200 -0.00191 -0.10182 -0.08611 0.03716 133 15 H 1S -0.03277 -0.44428 -0.41040 0.31416 0.19670 134 2S -0.03215 0.04415 -0.05314 -0.11296 0.08775 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.32713 2.38609 2.43023 2.43710 2.47579 1 1 N 1S -0.00227 0.02415 0.03639 -0.01710 -0.02418 2 2S -0.19266 0.20962 0.30021 -0.03051 -0.07081 3 2PX 0.00000 0.04414 0.05499 0.10213 0.03452 4 2PY -0.02645 0.01985 0.01524 0.04696 0.06183 5 2PZ 0.01381 -0.02352 0.00836 0.02050 0.00890 6 3S 0.25230 -1.13126 -1.64003 0.50537 0.46768 7 3PX 0.08696 0.45902 0.71212 -0.51308 -0.75145 8 3PY 0.37571 -0.46921 -0.46680 0.03426 -0.19107 9 3PZ 0.03189 0.27776 0.32585 -0.07013 -0.15204 10 4XX 0.12489 -0.00289 -0.23536 -0.04990 -0.18055 11 4YY 0.10575 0.03772 0.10304 0.08621 0.11146 12 4ZZ -0.19145 -0.01405 0.21770 -0.08527 0.07444 13 4XY -0.04746 0.07197 0.02516 -0.15306 -0.24623 14 4XZ -0.05600 -0.29137 -0.32545 -0.01815 0.41360 15 4YZ 0.19574 0.00448 -0.10085 -0.27558 -0.22048 16 2 C 1S -0.03556 -0.03968 -0.07231 0.05466 0.00291 17 2S -0.43768 -0.23361 -0.26390 0.22693 0.02103 18 2PX -0.09227 0.13286 0.17129 0.04831 -0.21810 19 2PY 0.08058 -0.02255 0.00644 -0.05805 0.03846 20 2PZ 0.06506 0.07910 0.17429 -0.08159 -0.01061 21 3S 1.96638 1.79853 2.74174 -1.93285 -0.43705 22 3PX -0.39965 0.33806 0.22324 0.12837 -0.39944 23 3PY 0.31902 0.52014 0.32782 -0.44210 0.51786 24 3PZ 0.56500 0.45625 0.90198 -0.78478 -0.08275 25 4XX 0.12601 0.24350 0.18557 0.03980 -0.32129 26 4YY -0.05161 -0.47371 -0.05457 0.13093 -0.13120 27 4ZZ -0.03340 0.24484 -0.15660 -0.10518 0.40717 28 4XY -0.34274 -0.14053 -0.27303 0.05379 -0.20169 29 4XZ -0.37123 -0.14879 0.13233 0.14219 -0.20883 30 4YZ 0.27648 -0.00988 0.48043 -0.33578 -0.16369 31 3 C 1S 0.04102 0.01465 0.04430 -0.06162 0.04185 32 2S 0.27986 0.13548 0.21311 -0.17405 0.03520 33 2PX -0.19119 -0.14703 -0.18640 0.16670 -0.05240 34 2PY 0.12537 -0.01902 0.13063 -0.06208 -0.03308 35 2PZ 0.11301 0.11944 0.04754 -0.00126 0.01793 36 3S -0.74677 -0.67010 -1.58563 2.01568 -0.86298 37 3PX -1.57461 -0.78964 -0.94839 0.59058 -0.06352 38 3PY 0.69120 0.04339 0.47942 -0.33713 -0.12540 39 3PZ 0.41470 0.31521 0.13210 -0.27322 0.23762 40 4XX 0.02008 0.08573 -0.44025 0.29503 0.03261 41 4YY 0.04601 -0.31496 0.39880 -0.33579 0.00854 42 4ZZ -0.07589 0.23701 0.15918 -0.14812 0.11182 43 4XY 0.05391 0.47360 -0.03760 -0.29505 0.14219 44 4XZ 0.01145 -0.28122 0.23099 0.02999 -0.16964 45 4YZ -0.19418 0.03347 -0.09986 0.21253 -0.30216 46 4 O 1S 0.00307 0.00277 -0.00295 0.01320 -0.00652 47 2S 0.03412 -0.11697 -0.19905 0.08549 0.09521 48 2PX -0.05464 -0.01668 -0.03356 0.04360 -0.05442 49 2PY 0.01063 0.02589 0.08251 -0.02488 -0.06655 50 2PZ -0.02532 0.09116 0.07641 -0.00084 -0.08412 51 3S -0.05809 0.17423 0.52944 -0.53420 0.10695 52 3PX 0.40500 0.22307 0.25736 -0.17225 0.09628 53 3PY -0.14659 0.04751 -0.26311 0.19867 0.11275 54 3PZ -0.03151 -0.18316 -0.14803 0.16055 -0.09505 55 4XX 0.01025 -0.15787 -0.00668 0.10724 -0.07022 56 4YY 0.04550 -0.02989 0.01224 -0.05296 -0.10049 57 4ZZ -0.01595 0.15584 -0.08648 0.04661 0.18943 58 4XY -0.16929 -0.35469 -0.04355 0.13025 -0.16045 59 4XZ -0.22880 -0.02470 -0.31120 0.17741 -0.04359 60 4YZ 0.05917 -0.10348 0.15011 -0.15205 -0.06887 61 5 H 1S 0.05581 -0.19882 0.14463 0.03433 -0.24726 62 2S -0.13169 -0.05795 -0.11870 -0.09119 0.07789 63 6 H 1S 0.02599 0.20995 -0.14577 0.06634 0.27276 64 2S -0.17468 -0.00031 -0.01256 -0.06907 0.08470 65 7 H 1S 0.13270 -0.00756 -0.13930 -0.23002 -0.31814 66 2S 0.04277 -0.13037 -0.11713 0.00587 0.03261 67 8 O 1S 0.03190 0.00597 -0.00969 0.02702 -0.01567 68 2S 0.59493 0.20018 0.11600 0.15636 -0.23104 69 2PX 0.06254 0.04750 0.11881 -0.10442 0.00161 70 2PY 0.01974 -0.02892 -0.00303 0.03440 -0.02908 71 2PZ 0.06516 0.05752 0.02143 0.00187 -0.02289 72 3S -1.76788 -0.53220 -0.14826 -0.72229 0.71092 73 3PX -0.21248 -0.06977 -0.26466 0.15968 0.01311 74 3PY -0.36095 0.10919 -0.02692 -0.26731 0.25809 75 3PZ -0.67084 -0.33367 0.06351 -0.31434 0.25284 76 4XX 0.05247 0.11566 -0.21395 0.07721 0.06263 77 4YY 0.21300 0.16382 -0.01661 0.08252 -0.03187 78 4ZZ -0.07230 -0.22606 0.22759 -0.07266 -0.09256 79 4XY 0.25688 0.46266 -0.23616 0.21552 -0.18960 80 4XZ 0.14275 -0.12404 0.00447 0.26836 -0.25971 81 4YZ -0.49993 0.09202 0.01661 -0.40681 0.36548 82 9 H 1S 0.76309 0.18333 -0.18798 0.65303 -0.53576 83 2S -0.13192 -0.06240 -0.08303 0.04818 0.02785 84 10 C 1S 0.01422 -0.00208 0.03499 0.06652 0.04835 85 2S -0.02620 -0.06039 0.08097 0.18571 0.20030 86 2PX 0.06909 0.00238 -0.05162 -0.02336 -0.05850 87 2PY 0.02542 -0.04790 -0.21525 -0.22262 -0.20408 88 2PZ 0.03073 0.02186 0.14918 0.11461 0.00780 89 3S -0.41207 0.37469 -0.87393 -1.63672 -0.90742 90 3PX 0.26596 -0.24694 -0.45399 -0.12665 -0.19785 91 3PY -0.05050 0.13623 -0.50397 -1.13029 -0.93935 92 3PZ 0.01110 -0.11175 0.13360 0.51924 0.20231 93 4XX -0.07677 0.16685 0.12115 0.06962 -0.02544 94 4YY 0.21991 -0.24804 -0.31847 -0.22033 0.13559 95 4ZZ -0.11253 0.07927 0.28637 0.31979 0.05989 96 4XY -0.09331 0.11354 0.01672 -0.14983 -0.29857 97 4XZ 0.04565 -0.10326 -0.06304 -0.23158 -0.05295 98 4YZ 0.17503 -0.15760 0.11055 0.19778 0.33569 99 11 O 1S 0.00257 0.00221 0.00077 -0.00534 -0.00723 100 2S 0.04200 -0.03361 -0.12627 -0.00178 -0.02015 101 2PX -0.01460 0.02036 0.02224 -0.04816 -0.03596 102 2PY -0.00304 -0.00137 -0.04669 -0.04025 -0.04540 103 2PZ -0.02753 0.01284 0.03900 0.00347 -0.01160 104 3S -0.11134 0.07526 0.39874 0.16581 0.21990 105 3PX -0.00881 -0.00391 0.03239 0.10014 0.02971 106 3PY 0.02304 -0.02627 0.17984 0.29431 0.31571 107 3PZ 0.07885 -0.00527 -0.16991 -0.13529 -0.03069 108 4XX 0.09963 -0.01010 -0.23510 -0.25051 -0.07395 109 4YY -0.05026 0.06530 0.09590 0.19473 0.10714 110 4ZZ -0.01240 -0.05440 0.11383 0.02792 -0.07830 111 4XY -0.00830 0.00783 0.00133 -0.09890 -0.15794 112 4XZ -0.12250 0.05469 0.04793 0.01125 -0.12010 113 4YZ -0.08422 0.11546 -0.04489 -0.16296 -0.27901 114 12 C 1S 0.00173 0.00356 -0.03197 -0.05319 -0.03002 115 2S 0.00626 0.07912 -0.05332 -0.28438 -0.05477 116 2PX -0.02707 -0.00499 0.00133 0.04183 0.00405 117 2PY 0.00957 -0.02383 -0.12533 -0.15783 -0.10210 118 2PZ 0.02848 -0.01618 0.06118 0.08331 0.06745 119 3S 0.03177 -0.33395 0.81291 1.97605 1.06471 120 3PX -0.13846 0.17749 0.24766 0.01798 0.15470 121 3PY -0.06028 0.03968 -0.44471 -0.76044 -0.42648 122 3PZ 0.17442 -0.09941 0.26608 0.47617 0.35750 123 4XX 0.10771 -0.19978 -0.34072 -0.31735 -0.09666 124 4YY 0.21670 -0.08898 0.13297 0.17996 0.18126 125 4ZZ -0.31688 0.27617 0.14145 0.08840 -0.15253 126 4XY -0.35697 0.21208 -0.05116 -0.09852 -0.28823 127 4XZ -0.22731 0.13599 0.14790 0.12314 0.04421 128 4YZ 0.04988 -0.14912 -0.42642 -0.43307 -0.18364 129 13 H 1S 0.13083 -0.00406 0.08479 0.05735 0.06883 130 2S 0.00221 -0.02496 -0.11461 -0.08501 -0.10746 131 14 H 1S -0.32965 0.26649 0.14496 0.03286 -0.13801 132 2S 0.13532 0.01362 0.02423 -0.16048 0.10401 133 15 H 1S 0.22892 -0.13406 -0.08258 -0.12817 0.06453 134 2S 0.00102 0.04410 0.06176 0.00937 -0.01746 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.57517 2.59821 2.63519 2.65496 2.70148 1 1 N 1S 0.02993 -0.07397 -0.00526 -0.03891 0.01349 2 2S 0.13347 -0.72760 -0.15917 -0.40213 0.10667 3 2PX 0.08001 0.03543 -0.03708 -0.02199 0.01478 4 2PY 0.00701 0.02681 -0.02436 -0.01195 0.01150 5 2PZ 0.01709 0.04146 0.01296 -0.00678 0.03634 6 3S -0.86728 3.40853 0.55963 1.97785 -0.32691 7 3PX 1.62750 0.71050 0.32862 0.66109 0.32903 8 3PY -0.09403 1.31197 0.36569 0.64285 -0.07808 9 3PZ 0.78989 -0.18624 0.03789 0.03319 -0.02495 10 4XX -0.50083 0.30835 -0.08918 0.15007 0.11181 11 4YY 0.27543 0.16696 0.22524 0.01173 -0.04265 12 4ZZ 0.25305 -0.53384 -0.12816 -0.21778 -0.05692 13 4XY 0.60663 0.49770 0.13343 0.39910 0.04122 14 4XZ -0.00467 0.21743 0.09599 -0.08684 -0.12715 15 4YZ 0.33170 -0.10696 0.17817 -0.23953 0.03081 16 2 C 1S -0.04157 0.02600 0.00125 0.00959 -0.03265 17 2S 0.10773 -0.04314 -0.01381 0.09588 0.16850 18 2PX 0.31022 -0.17625 0.00093 -0.00123 -0.08845 19 2PY -0.03275 0.05618 -0.01421 -0.00821 0.05537 20 2PZ 0.13870 -0.08632 0.00838 -0.00093 0.03442 21 3S 1.40088 -0.65364 0.01132 -0.32444 0.62601 22 3PX 1.09287 -0.39277 0.06641 -0.17861 -0.17551 23 3PY -0.13592 -0.22387 -0.10105 -0.26697 0.06818 24 3PZ 0.50278 0.01772 0.06891 -0.04856 0.24661 25 4XX 0.34956 -0.05543 0.07012 0.09600 0.28202 26 4YY -0.41662 0.10015 -0.09124 0.03486 -0.17097 27 4ZZ 0.04337 0.00116 0.05896 -0.15151 -0.28324 28 4XY 0.06317 -0.04091 0.08057 0.13868 -0.24658 29 4XZ 0.49846 -0.10589 -0.03584 -0.03308 -0.18819 30 4YZ -0.05628 0.07433 -0.03362 0.14684 0.08109 31 3 C 1S -0.01837 0.01844 -0.00016 0.00411 0.10330 32 2S -0.02716 -0.05041 -0.04379 -0.05683 -0.50119 33 2PX 0.05729 -0.06450 0.00135 -0.10098 0.66819 34 2PY -0.05123 0.07298 -0.11625 -0.07879 0.07191 35 2PZ -0.10351 -0.07849 0.03567 0.01813 0.40852 36 3S -0.22779 0.09869 -0.08348 0.36804 -1.91927 37 3PX 0.09553 0.05110 0.02882 0.16376 1.44749 38 3PY -0.16911 0.17300 -0.09367 0.05147 0.27399 39 3PZ -0.26766 0.00305 -0.01684 0.07495 1.02198 40 4XX 0.04975 0.18658 -0.10526 -0.01409 -0.11514 41 4YY -0.06649 0.35187 -0.39818 -0.26990 0.41579 42 4ZZ -0.02032 -0.42430 0.50345 0.36458 0.05132 43 4XY 0.18808 0.21064 -0.26311 -0.30690 0.19041 44 4XZ 0.12361 -0.13566 0.00753 0.00478 -0.08813 45 4YZ 0.09412 0.12066 -0.34536 -0.28085 -0.46840 46 4 O 1S -0.00100 -0.00237 -0.00584 0.00698 -0.02244 47 2S -0.15557 0.11774 -0.00782 0.06759 0.45550 48 2PX 0.02104 -0.03166 0.01434 -0.02274 -0.01522 49 2PY 0.02643 -0.05637 0.01152 -0.00005 -0.08250 50 2PZ 0.03849 -0.07403 -0.02368 -0.04768 -0.14570 51 3S 0.41291 -0.15752 0.12295 -0.27432 -0.78993 52 3PX -0.20524 0.02246 0.00099 0.09463 -0.29164 53 3PY -0.06705 -0.15351 0.19692 0.18284 0.28322 54 3PZ -0.08490 0.16578 -0.16537 -0.00922 0.34020 55 4XX 0.05601 0.01513 -0.06709 0.00230 0.15787 56 4YY 0.00861 0.33722 -0.43438 -0.30622 -0.12615 57 4ZZ -0.08559 -0.32088 0.46621 0.37840 -0.18221 58 4XY 0.11510 0.11732 -0.14130 -0.10741 0.09460 59 4XZ 0.25499 -0.00660 -0.00409 -0.07247 0.22160 60 4YZ -0.00838 0.26145 -0.26147 -0.17870 -0.20279 61 5 H 1S -0.06376 0.10719 -0.01584 0.18506 0.10112 62 2S 0.10890 0.10082 0.08733 -0.00687 0.09171 63 6 H 1S 0.04514 0.01023 0.00248 -0.11563 0.06936 64 2S 0.04415 -0.00824 -0.01810 -0.02013 0.01642 65 7 H 1S -0.02759 -0.06797 0.05182 -0.14798 0.09804 66 2S -0.17338 0.16398 0.03708 0.05099 -0.04345 67 8 O 1S 0.00389 -0.00456 -0.00246 0.00028 -0.03169 68 2S -0.10614 0.01357 -0.03024 0.01759 -1.00407 69 2PX -0.04058 0.01194 -0.00454 -0.00012 -0.12066 70 2PY 0.01348 -0.00679 -0.00223 -0.00636 0.02940 71 2PZ 0.01313 -0.01285 0.00277 -0.00816 -0.00742 72 3S 0.18425 0.01914 0.09889 -0.02467 3.03523 73 3PX 0.10158 -0.08116 0.03059 -0.10552 1.55902 74 3PY 0.01193 0.08138 -0.05688 -0.05190 -0.11871 75 3PZ -0.00973 0.00101 0.06065 0.04060 0.50651 76 4XX -0.05165 0.07660 -0.08079 -0.13264 0.72724 77 4YY 0.00747 -0.05924 0.04702 0.06800 -0.48256 78 4ZZ 0.05437 -0.04908 0.01942 0.05602 -0.27921 79 4XY 0.15150 0.05241 -0.18779 -0.23501 -0.10651 80 4XZ 0.03342 -0.25083 0.14516 0.00101 0.48316 81 4YZ 0.04574 0.11003 -0.04401 -0.03013 0.04112 82 9 H 1S 0.04550 -0.15085 0.00084 -0.07907 -0.07353 83 2S 0.02133 0.01063 0.00359 0.01479 0.16292 84 10 C 1S 0.01874 0.08985 0.01827 0.04782 -0.00338 85 2S -0.30668 -0.10643 -0.05312 -0.05356 -0.00481 86 2PX 0.21712 0.33099 0.03974 0.25487 0.00724 87 2PY 0.03198 0.30179 0.14381 0.10836 0.01430 88 2PZ 0.02639 0.13075 0.11295 -0.03531 0.02438 89 3S -0.62413 -2.32507 -0.32512 -1.21918 -0.06911 90 3PX 0.02813 1.38196 0.36343 0.99441 -0.02256 91 3PY 0.85923 0.85350 0.36490 0.65344 0.16325 92 3PZ -0.45306 0.51048 0.19589 0.13268 -0.04176 93 4XX 0.10718 -0.27863 -0.53521 0.37952 0.13537 94 4YY 0.00073 -0.05943 0.05249 0.07758 -0.18935 95 4ZZ -0.07989 0.53123 0.52312 -0.35974 0.01449 96 4XY -0.22920 -0.11766 0.32514 -0.24640 0.00840 97 4XZ 0.17089 -0.40555 0.13780 -0.57507 0.03626 98 4YZ 0.46368 0.17752 0.18275 -0.00455 -0.01393 99 11 O 1S -0.00239 -0.01550 -0.00316 -0.00776 0.00352 100 2S -0.14976 0.39756 0.20088 0.30746 -0.10499 101 2PX 0.05920 -0.15137 -0.07126 -0.12017 0.05564 102 2PY -0.00390 0.08622 0.03253 0.06395 -0.01062 103 2PZ 0.03190 -0.13006 -0.07290 -0.08810 0.03264 104 3S 0.50643 -0.54681 -0.33805 -0.46822 0.14398 105 3PX -0.22217 0.11915 0.19469 -0.05846 -0.08340 106 3PY -0.13342 -0.35239 -0.26177 -0.14642 -0.04304 107 3PZ 0.02008 0.09550 -0.11286 0.37127 -0.02228 108 4XX 0.25173 -0.13784 -0.33981 0.43543 0.04628 109 4YY -0.17452 -0.03215 -0.15362 0.07126 -0.01069 110 4ZZ -0.12565 0.14952 0.51801 -0.49628 -0.03790 111 4XY 0.11515 0.18779 0.34530 -0.17745 0.05420 112 4XZ -0.08811 0.05439 0.19647 -0.23128 0.01775 113 4YZ 0.03264 0.11865 0.10456 0.09778 0.05641 114 12 C 1S -0.00903 -0.01432 0.00200 -0.00674 -0.00410 115 2S 0.20299 0.03093 0.00380 -0.03369 0.08908 116 2PX -0.02441 -0.02059 -0.01582 0.00304 -0.01543 117 2PY -0.08622 -0.06937 0.00108 -0.03835 -0.02665 118 2PZ 0.04766 0.03684 0.01412 -0.00484 0.02526 119 3S -0.59222 0.34567 -0.04728 0.13746 -0.14226 120 3PX 0.17388 -0.17109 -0.05696 -0.25417 0.06715 121 3PY 0.13993 -0.26554 0.02881 -0.11919 0.02136 122 3PZ -0.05971 -0.00624 -0.04024 -0.09127 -0.06477 123 4XX -0.07342 -0.07809 0.08425 -0.10571 -0.08468 124 4YY 0.27920 0.11804 0.01558 0.17400 -0.00001 125 4ZZ -0.29428 -0.09647 -0.09290 -0.07502 0.04122 126 4XY -0.12770 0.24231 0.15154 0.20121 -0.01117 127 4XZ 0.01600 -0.09626 -0.11171 -0.03287 0.03581 128 4YZ -0.15302 -0.12310 -0.04525 0.03503 -0.04807 129 13 H 1S 0.02802 -0.07624 -0.08059 -0.04264 0.02842 130 2S -0.06970 0.02321 0.03057 0.07683 -0.02624 131 14 H 1S 0.01848 0.05728 0.01552 0.07887 0.03437 132 2S 0.11525 0.01374 -0.03914 -0.10693 0.02440 133 15 H 1S 0.22134 0.03770 0.08675 -0.02464 -0.01445 134 2S -0.06957 -0.03333 -0.04724 -0.04617 -0.00751 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.81752 2.89092 2.97848 2.98496 3.08205 1 1 N 1S 0.00078 -0.08375 0.03439 0.00619 0.00484 2 2S -0.08758 0.06270 0.07565 -0.11739 0.11578 3 2PX -0.13059 0.08585 -0.07567 -0.05631 0.02727 4 2PY -0.04787 0.15384 -0.09372 -0.08846 -0.00223 5 2PZ -0.03128 0.00803 -0.01052 0.01420 0.00902 6 3S 0.31868 1.22500 -0.96927 0.31533 -0.44599 7 3PX -0.21356 -0.10759 -0.01570 -0.28314 0.52073 8 3PY 0.02839 0.37748 -0.39622 0.02739 -0.08052 9 3PZ -0.17362 -0.24757 0.26078 -0.11700 0.14872 10 4XX -0.29284 0.42535 -0.14463 -0.11993 -0.13508 11 4YY 0.20321 -0.33826 0.00226 0.03772 -0.07316 12 4ZZ 0.15067 -0.41571 0.14736 0.09219 0.11814 13 4XY -0.14265 0.39765 -0.36497 -0.21374 0.08866 14 4XZ 0.07362 0.24588 -0.18881 -0.00821 0.05696 15 4YZ -0.32801 0.20653 -0.08432 -0.10763 0.10270 16 2 C 1S 0.00304 0.02139 -0.03975 0.01787 0.02487 17 2S 0.22100 0.06945 0.06973 0.13694 -0.36760 18 2PX -0.00316 -0.15150 0.01314 0.01351 0.13154 19 2PY 0.00063 0.08737 0.01037 -0.01149 -0.10526 20 2PZ 0.06434 -0.05323 0.05948 -0.01835 -0.10663 21 3S -0.93665 -1.03414 0.75477 -0.64638 1.13264 22 3PX -0.01863 -0.24875 0.35867 -0.26834 0.35954 23 3PY 0.03913 -0.09817 0.04895 -0.14717 0.09454 24 3PZ -0.07298 -0.06005 0.10018 -0.14533 0.43582 25 4XX -0.40522 -0.20354 0.14885 -0.09962 0.04927 26 4YY 0.08206 0.08974 -0.12384 0.06295 0.05400 27 4ZZ 0.27144 0.09978 -0.22400 0.02214 0.14742 28 4XY -0.09349 0.23138 -0.21840 -0.04060 0.25957 29 4XZ -0.02758 -0.22243 -0.02111 0.03718 0.37720 30 4YZ 0.10664 0.20399 -0.06647 -0.05842 -0.16556 31 3 C 1S -0.01954 -0.03113 -0.02625 -0.00154 0.00787 32 2S -0.64323 -0.85795 -1.01496 0.03210 -0.30256 33 2PX 0.28435 -0.08049 -0.35693 0.08176 0.31015 34 2PY -0.08002 -0.30900 -0.48518 0.02716 -0.10680 35 2PZ -0.02502 -0.50881 -0.94729 0.06638 -0.03491 36 3S -0.87271 -0.87044 -1.30443 0.23617 -1.04902 37 3PX 0.54271 0.10650 -0.51150 0.14336 -0.18848 38 3PY -0.53692 -0.46622 -0.35156 0.05321 0.39337 39 3PZ -0.57659 -0.72907 -0.71528 0.08547 0.53399 40 4XX -0.59326 -0.14447 0.53400 -0.09341 -0.48229 41 4YY 0.20129 0.02436 0.09489 0.05963 0.38326 42 4ZZ 0.32566 0.07109 -0.61037 0.00565 0.07657 43 4XY 0.33733 0.03890 -0.14643 -0.04816 -0.45785 44 4XZ 0.11337 -0.06625 -0.15862 -0.14713 -1.05785 45 4YZ 0.20642 -0.21623 -0.58324 0.09158 0.20403 46 4 O 1S -0.00411 -0.01379 -0.01629 0.00394 -0.01686 47 2S -0.65896 -0.62001 -0.50361 0.06075 0.08124 48 2PX 0.08013 0.00612 -0.10407 0.00242 0.01946 49 2PY 0.09955 -0.00675 -0.16698 0.00217 -0.05951 50 2PZ 0.21469 -0.03765 -0.30854 0.00243 -0.08630 51 3S 1.45499 1.96674 2.36164 -0.27149 0.04873 52 3PX -0.36424 -0.35490 -0.36342 0.08061 0.36226 53 3PY -0.26412 -0.46461 -0.69015 0.02236 -0.19895 54 3PZ -0.55744 -0.92501 -1.21634 0.11529 -0.16682 55 4XX -0.02299 -0.23340 -0.32046 -0.00567 -0.41851 56 4YY -0.08500 -0.16758 -0.04787 0.05772 0.13940 57 4ZZ 0.04978 0.52754 0.76775 -0.04528 0.20854 58 4XY 0.07157 0.12205 0.28964 -0.05263 -0.21848 59 4XZ 0.17171 0.30081 0.50198 -0.11375 -0.49986 60 4YZ 0.20409 0.47489 0.77109 0.01014 0.35640 61 5 H 1S -0.00935 0.07523 -0.01039 0.04274 -0.10709 62 2S 0.08328 0.08896 -0.10135 0.03383 0.11472 63 6 H 1S 0.07382 -0.05229 0.04700 0.01515 -0.08355 64 2S 0.08533 0.04889 -0.08753 -0.05473 0.07033 65 7 H 1S -0.26957 0.25075 -0.10717 -0.07156 0.05888 66 2S 0.12773 -0.01156 -0.06255 0.08892 -0.08840 67 8 O 1S -0.02415 -0.02572 -0.01823 -0.00690 -0.04786 68 2S -0.22618 -0.00830 0.07938 -0.00705 -0.09084 69 2PX 0.04107 0.02775 -0.04386 0.02336 0.13888 70 2PY 0.00531 -0.01208 -0.00175 0.00184 0.03094 71 2PZ 0.02370 0.00213 -0.01991 0.00843 0.11013 72 3S 0.90397 0.30265 -0.14290 0.11595 0.84538 73 3PX 0.56998 0.12973 -0.12904 0.10846 0.86379 74 3PY 0.09242 0.08735 0.01487 -0.02666 -0.31238 75 3PZ 0.36996 0.21131 -0.06129 0.01259 -0.11719 76 4XX 0.19885 -0.00217 -0.08289 0.09500 0.63159 77 4YY -0.26283 -0.13092 -0.02297 -0.05726 -0.32943 78 4ZZ 0.02267 -0.03466 -0.14233 -0.05384 -0.42684 79 4XY 0.32534 0.08065 -0.10481 -0.00136 -0.12487 80 4XZ 0.63248 0.24219 -0.22383 0.04643 0.24527 81 4YZ -0.03231 -0.02439 -0.00444 -0.02291 -0.19860 82 9 H 1S 0.23024 0.07307 -0.04759 0.02858 0.22734 83 2S 0.01995 0.00060 0.00777 0.01899 0.10931 84 10 C 1S 0.01664 -0.00213 -0.00709 -0.02245 -0.00802 85 2S 0.32379 -0.53126 0.20887 -1.12824 0.35296 86 2PX 0.04405 -0.09069 -0.02480 -0.99753 0.13331 87 2PY -0.09681 0.27089 -0.19936 0.15113 -0.04689 88 2PZ 0.05690 -0.18446 0.08173 -0.67166 0.10680 89 3S 0.32257 -1.24289 0.83981 -1.47698 0.12625 90 3PX 0.40699 -0.24393 -0.07660 -0.63933 0.30314 91 3PY -0.13477 -0.01278 0.03317 0.12657 0.24083 92 3PZ 0.29604 -0.06954 -0.04472 -0.47938 0.02267 93 4XX -0.11626 -0.11267 0.25405 -0.13131 0.07985 94 4YY 0.33890 -0.22446 -0.03679 0.28430 -0.17912 95 4ZZ -0.14673 0.28191 -0.17992 -0.11987 -0.07514 96 4XY 0.19289 -0.54389 0.42513 0.52183 -0.04106 97 4XZ -0.20436 -0.00446 0.06474 -0.61726 0.14531 98 4YZ -0.02401 -0.11687 0.16285 0.38654 0.07931 99 11 O 1S -0.00124 -0.01347 0.00651 -0.02050 -0.00061 100 2S 0.45787 -0.51881 0.17031 -0.64144 0.11422 101 2PX -0.13575 0.08973 -0.02118 -0.25773 0.05794 102 2PY 0.03753 -0.01435 -0.01360 0.05689 -0.01251 103 2PZ -0.09824 0.06832 -0.00422 -0.18302 0.03068 104 3S -0.97368 1.34522 -0.48826 2.56549 -0.42934 105 3PX 0.36420 -0.52567 0.19118 -1.32169 0.15940 106 3PY -0.08250 0.26155 -0.17087 0.22632 -0.13197 107 3PZ 0.28855 -0.47143 0.18728 -0.89026 0.20416 108 4XX -0.05348 0.01800 0.06449 0.83700 -0.06104 109 4YY 0.07041 -0.06860 -0.02095 -0.52952 0.02220 110 4ZZ -0.00177 0.00226 -0.03561 0.06725 -0.07490 111 4XY 0.00071 -0.24191 0.20635 -0.22227 0.11160 112 4XZ -0.19152 0.34506 -0.12041 1.03075 -0.18263 113 4YZ 0.04593 -0.25642 0.20557 -0.12013 0.08138 114 12 C 1S 0.00703 -0.00812 -0.00263 -0.02385 -0.00535 115 2S -0.06126 0.00175 0.07942 0.08951 0.09335 116 2PX -0.01807 0.02803 -0.00371 0.01186 -0.01436 117 2PY 0.03854 -0.00131 -0.01948 -0.06635 -0.04241 118 2PZ -0.03073 0.02736 0.01356 0.04023 0.01979 119 3S 0.10453 0.28796 -0.34748 0.15205 -0.13416 120 3PX -0.10262 0.10841 -0.05400 -0.02732 0.00669 121 3PY -0.07692 -0.09547 -0.02566 -0.12635 0.08695 122 3PZ -0.04031 0.04979 -0.05385 0.08822 -0.06906 123 4XX 0.06931 -0.02191 -0.07250 -0.14755 -0.04178 124 4YY 0.05828 -0.14617 0.10654 0.13403 0.01775 125 4ZZ -0.09214 0.12201 -0.05659 -0.11824 -0.03621 126 4XY 0.18058 -0.21469 0.06823 0.08276 -0.00055 127 4XZ -0.08550 0.10208 -0.05197 -0.08231 -0.00128 128 4YZ 0.11032 -0.03254 -0.06758 -0.10209 -0.02896 129 13 H 1S -0.07854 0.07039 0.01947 0.00829 0.00594 130 2S 0.07425 -0.10265 0.09902 0.06992 -0.03605 131 14 H 1S -0.01087 -0.05328 0.01094 0.00310 0.03272 132 2S 0.01353 0.09632 0.09860 -0.01200 -0.02275 133 15 H 1S 0.02210 -0.07381 0.04333 0.02838 0.03439 134 2S -0.05077 0.01514 -0.01402 -0.00547 -0.05107 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.11838 3.74767 3.96282 4.00136 4.09161 1 1 N 1S -0.03132 -0.21215 -0.30693 0.22895 -0.19422 2 2S -0.30308 0.42156 0.48555 -0.09971 0.14278 3 2PX -0.12591 -0.02804 -0.01426 -0.05440 0.03813 4 2PY -0.08029 -0.02415 -0.06342 0.04275 -0.07534 5 2PZ -0.01930 -0.00134 -0.02428 -0.01627 -0.02794 6 3S 1.50867 1.92698 2.80752 -2.88336 2.06890 7 3PX -0.83087 0.36328 0.04449 -0.06228 -0.01567 8 3PY -0.01379 0.28752 0.16843 -0.85223 0.25077 9 3PZ -0.29611 0.04159 0.14527 0.23250 0.30861 10 4XX 0.50022 -0.70748 -0.92647 0.60828 -0.64984 11 4YY -0.57613 -0.63599 -1.00578 0.54470 -0.58650 12 4ZZ -0.01947 -0.67426 -0.97498 0.77818 -0.60669 13 4XY -0.30834 0.02619 -0.06858 -0.11505 -0.06999 14 4XZ 0.45412 0.01305 0.02643 -0.05647 -0.04723 15 4YZ 0.05853 -0.02863 0.01287 0.05153 0.01194 16 2 C 1S 0.05093 -0.04714 -0.18012 0.00812 0.11759 17 2S -0.16762 0.47502 1.07646 0.03516 -0.66846 18 2PX -0.31174 0.02079 0.06893 0.01721 0.09859 19 2PY 0.07735 0.01345 -0.01671 -0.00179 -0.03308 20 2PZ -0.11685 0.03011 0.03039 -0.00276 0.01742 21 3S -1.42103 -0.42989 0.26929 0.52598 -1.15664 22 3PX -0.54264 0.02453 -0.43084 0.29023 0.44996 23 3PY 0.12564 -0.18989 0.01320 0.08422 0.01386 24 3PZ -0.36160 0.02299 -0.10231 0.01655 0.08078 25 4XX -0.31964 -0.13459 -0.56421 -0.03509 0.38910 26 4YY 0.28484 -0.18914 -0.68820 0.00005 0.45052 27 4ZZ 0.20624 -0.20219 -0.68186 0.00434 0.50218 28 4XY 0.21473 -0.06638 -0.09282 0.05591 0.04021 29 4XZ -0.27268 0.03936 0.02522 -0.03267 0.12455 30 4YZ 0.10675 -0.02557 0.02903 -0.01586 -0.00280 31 3 C 1S -0.01567 -0.01262 -0.14458 0.05514 0.17473 32 2S 0.24170 0.02767 1.10372 -0.44709 -1.41124 33 2PX 0.02518 0.02972 0.05747 -0.01015 -0.12160 34 2PY 0.08410 0.02582 -0.04978 0.02897 0.02019 35 2PZ 0.15106 0.05757 -0.04535 0.02565 -0.02996 36 3S 0.48361 -1.74845 0.99845 -0.81259 -0.59866 37 3PX 0.13694 0.95059 -0.56083 0.40857 -1.91986 38 3PY -0.13430 -0.40866 0.24044 -0.14571 -0.96274 39 3PZ -0.08394 -0.33587 0.06460 0.06296 -2.31517 40 4XX -0.19055 0.07393 -0.67059 0.26491 0.89112 41 4YY -0.11822 0.01692 -0.58088 0.25162 0.76180 42 4ZZ 0.15584 0.08805 -0.69968 0.29155 0.88315 43 4XY 0.12697 0.10483 -0.06725 0.00827 0.02158 44 4XZ 0.19355 0.15373 -0.16743 0.05439 0.11941 45 4YZ 0.13969 -0.01875 -0.03435 0.03650 0.10711 46 4 O 1S 0.01305 -0.20530 0.10035 -0.07248 -0.38600 47 2S -0.06262 -0.02380 0.12349 -0.03749 -0.61321 48 2PX 0.02774 0.05828 -0.03182 0.00946 0.05158 49 2PY 0.05952 0.03092 -0.07312 0.04283 0.16239 50 2PZ 0.11170 0.07475 -0.13303 0.06051 0.28018 51 3S -0.22244 2.20103 -1.11982 0.72250 5.60716 52 3PX 0.00937 -0.41395 0.18220 -0.11233 -0.01364 53 3PY 0.11466 -0.07336 0.03010 -0.03216 -0.66476 54 3PZ 0.13592 -0.27671 0.15811 -0.08970 -1.06162 55 4XX 0.12290 -0.65433 0.32701 -0.25163 -1.31387 56 4YY -0.00722 -0.67930 0.37214 -0.25036 -1.28035 57 4ZZ -0.10936 -0.70928 0.37085 -0.26035 -1.20143 58 4XY -0.04377 0.07297 -0.01606 0.00013 -0.00932 59 4XZ -0.03998 0.08218 -0.04070 0.02380 -0.00524 60 4YZ -0.15641 -0.08617 0.03947 -0.01678 0.10184 61 5 H 1S 0.00418 0.08061 0.11833 -0.07007 -0.02677 62 2S -0.00212 0.07819 -0.21403 -0.01815 0.11431 63 6 H 1S -0.03988 0.06275 0.07111 -0.00533 -0.02342 64 2S 0.09692 -0.05262 -0.20976 0.00855 0.21520 65 7 H 1S 0.08724 0.05826 0.08225 -0.05148 -0.04787 66 2S -0.10164 -0.20532 -0.37585 0.07720 -0.21028 67 8 O 1S -0.00174 -0.41823 0.16937 -0.12593 0.29305 68 2S 0.05355 -0.15151 0.14476 -0.11972 0.50235 69 2PX 0.01040 -0.11573 0.12047 -0.06640 0.07759 70 2PY -0.01441 -0.03815 0.00473 -0.00649 -0.00518 71 2PZ -0.01638 -0.11592 0.05148 -0.03193 0.03163 72 3S -0.11125 4.43604 -2.03683 1.56956 -4.33923 73 3PX -0.14489 0.52956 -0.29361 0.27231 -1.13582 74 3PY 0.10858 0.20391 -0.04975 0.03982 0.12717 75 3PZ 0.10366 0.57332 -0.17857 0.15191 -0.31803 76 4XX -0.11787 -1.34761 0.63495 -0.41470 0.58804 77 4YY 0.00837 -1.42598 0.56423 -0.42337 1.05995 78 4ZZ 0.07662 -1.36664 0.56286 -0.42684 1.00938 79 4XY 0.08620 0.01103 -0.00873 0.00308 0.09081 80 4XZ 0.08777 0.06371 0.02327 0.00801 -0.12761 81 4YZ 0.03175 0.03275 -0.01112 0.00120 -0.02970 82 9 H 1S -0.00594 0.01023 -0.01834 0.00798 0.03677 83 2S -0.04624 -0.41938 0.11702 -0.08630 0.16969 84 10 C 1S 0.02182 -0.05479 -0.01536 0.19303 0.00612 85 2S 0.23712 0.46671 -0.08390 -1.64754 -0.04470 86 2PX 0.17099 -0.07742 -0.08306 0.03475 -0.04456 87 2PY -0.11743 -0.04210 -0.07356 -0.02795 -0.08499 88 2PZ 0.17387 -0.01589 -0.02751 0.04675 0.00491 89 3S 0.04691 -0.63928 -1.86921 -1.03856 -0.63167 90 3PX 0.34803 0.51901 -0.54495 -2.06475 0.28495 91 3PY 0.16062 0.50461 0.72639 -0.11062 0.45153 92 3PZ 0.07803 0.03585 -0.71059 -1.17500 -0.16672 93 4XX 0.76723 -0.20213 0.09709 1.00716 0.09564 94 4YY -0.60625 -0.18346 0.09224 0.81670 0.06230 95 4ZZ -0.05941 -0.24329 0.02762 0.92543 -0.00783 96 4XY 0.34839 0.07539 0.11911 -0.06897 0.10542 97 4XZ 0.32234 -0.04726 0.00449 0.14008 -0.00797 98 4YZ 0.53835 0.04184 0.05524 -0.03656 0.09468 99 11 O 1S -0.00890 -0.00409 -0.29442 -0.40754 -0.02899 100 2S -0.00800 0.06275 -0.21622 -0.49492 -0.00862 101 2PX 0.13196 -0.02783 0.10003 0.26391 0.00095 102 2PY -0.06381 0.02336 -0.01252 -0.09675 0.00410 103 2PZ 0.10960 -0.03473 0.06638 0.20191 -0.00217 104 3S -0.28418 -0.03996 3.69140 5.34322 0.38495 105 3PX 0.02868 -0.07929 -0.72088 -0.81693 -0.12814 106 3PY -0.40404 -0.11845 0.04988 0.38299 -0.08087 107 3PZ 0.23412 0.03402 -0.45986 -0.66915 -0.00982 108 4XX 0.13536 0.03342 -0.87576 -1.33671 -0.05514 109 4YY -0.13468 -0.04278 -1.04161 -1.36604 -0.12318 110 4ZZ -0.26189 -0.00653 -0.93550 -1.35676 -0.09988 111 4XY 0.51406 0.00149 -0.02581 -0.04006 0.00913 112 4XZ -0.17151 0.00759 0.09440 0.06400 0.00590 113 4YZ 0.40276 0.02816 0.01449 -0.04774 0.03644 114 12 C 1S -0.03940 -0.01214 -0.00912 0.09903 0.08961 115 2S 0.22808 0.12345 0.22880 -0.51485 -0.50991 116 2PX 0.02213 -0.00460 -0.01046 0.00216 0.02326 117 2PY -0.18082 -0.03005 -0.02827 0.06076 -0.00729 118 2PZ 0.10321 0.02263 0.00908 -0.01958 0.00561 119 3S 0.04529 -0.08254 -0.36321 -0.65339 -0.61477 120 3PX -0.16452 -0.12415 0.16069 0.47086 -0.15166 121 3PY -0.15907 0.01721 0.19171 0.19685 -0.02543 122 3PZ 0.05460 -0.11714 0.00686 0.13652 -0.04817 123 4XX -0.28442 -0.08289 -0.07684 0.40868 0.31871 124 4YY 0.17075 -0.01044 -0.08683 0.20925 0.35393 125 4ZZ -0.07988 -0.04743 -0.04543 0.38700 0.34495 126 4XY -0.05094 0.01525 -0.05011 -0.08474 -0.00746 127 4XZ -0.01378 -0.03800 -0.01754 0.06484 -0.05164 128 4YZ -0.28313 -0.00347 0.00930 0.05645 -0.01685 129 13 H 1S 0.08885 0.03037 0.04853 -0.03323 0.01689 130 2S 0.08021 0.00495 -0.12634 -0.05345 0.14998 131 14 H 1S 0.04110 -0.00021 -0.00008 -0.03640 -0.05259 132 2S -0.04790 -0.00468 0.06805 0.20194 0.19373 133 15 H 1S 0.03193 0.00778 0.01392 -0.03590 -0.00672 134 2S 0.01616 -0.06776 0.09728 0.20330 0.03122 131 132 133 134 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.19725 4.23550 4.46800 4.51149 1 1 N 1S 0.17014 0.12864 0.08918 0.05305 2 2S -0.18990 -0.19259 -0.08274 -0.19694 3 2PX 0.02372 -0.07304 0.08527 -0.02236 4 2PY 0.12804 0.01360 0.12092 0.04519 5 2PZ -0.03646 -0.02488 -0.00486 -0.02549 6 3S -2.01712 -1.54223 -0.95083 -0.69720 7 3PX 0.03872 0.04764 0.57422 0.21305 8 3PY -0.33548 -0.01153 -0.34448 0.04288 9 3PZ 0.26691 0.04432 0.51271 0.03017 10 4XX 0.69002 0.52703 0.33051 0.47439 11 4YY 0.56889 0.38734 0.39081 0.17866 12 4ZZ 0.54674 0.40295 0.26620 0.18582 13 4XY 0.06092 -0.03982 0.21602 0.04979 14 4XZ 0.01356 0.06131 -0.01782 0.17560 15 4YZ 0.04945 -0.02479 0.02096 0.02755 16 2 C 1S -0.08083 -0.21101 0.20342 -0.35680 17 2S 0.70838 0.98610 -0.91359 1.76841 18 2PX 0.02503 -0.11959 0.03477 -0.03464 19 2PY 0.04609 0.02112 0.05208 -0.06352 20 2PZ -0.00848 0.03029 0.06922 -0.10932 21 3S 0.29314 0.95636 -1.13353 3.13440 22 3PX 0.40587 0.88399 0.41618 -0.27582 23 3PY -0.30174 0.08126 -0.33386 0.33319 24 3PZ -0.00762 0.04381 -0.07332 0.27906 25 4XX -0.51065 -0.87463 0.77858 -1.50611 26 4YY -0.35513 -0.73740 0.73171 -1.33900 27 4ZZ -0.33628 -0.64951 0.75253 -1.34098 28 4XY 0.07363 -0.00353 -0.05937 0.11622 29 4XZ -0.04728 -0.09382 -0.07688 0.02143 30 4YZ 0.04098 0.10893 0.06174 -0.05441 31 3 C 1S -0.00431 -0.31548 -0.15369 0.25451 32 2S -0.32434 1.41863 0.75464 -1.23453 33 2PX -0.04088 0.01273 0.00376 -0.01409 34 2PY -0.01458 -0.11662 -0.02144 0.05637 35 2PZ -0.04334 -0.17406 -0.04388 0.07654 36 3S -0.27472 -1.04910 0.34540 -0.61878 37 3PX -0.54308 -0.66447 0.43147 -0.74644 38 3PY -0.55722 -1.17505 -0.42546 0.72516 39 3PZ -1.22161 -2.04251 -0.55726 0.87912 40 4XX 0.14992 -1.22507 -0.61550 1.05766 41 4YY 0.05598 -1.02492 -0.58371 0.93968 42 4ZZ 0.12849 -1.18840 -0.69192 1.11235 43 4XY -0.02752 -0.04574 0.05748 -0.09033 44 4XZ 0.01129 -0.16744 0.02900 0.00186 45 4YZ 0.05175 -0.09683 -0.15745 0.23427 46 4 O 1S -0.19987 -0.33719 -0.03608 0.09185 47 2S -0.30985 -0.51705 -0.07924 0.16536 48 2PX 0.02340 0.00304 -0.00254 0.02705 49 2PY 0.06464 -0.00693 -0.02780 0.06034 50 2PZ 0.10099 -0.00275 -0.07676 0.09249 51 3S 2.92106 5.36743 0.80966 -1.62819 52 3PX -0.11983 -0.37203 -0.26857 0.35398 53 3PY -0.35003 -0.70972 -0.14397 0.20438 54 3PZ -0.57787 -1.32271 -0.25669 0.50577 55 4XX -0.68695 -1.16861 -0.09579 0.26373 56 4YY -0.65542 -1.07488 -0.11630 0.32342 57 4ZZ -0.58702 -0.78233 -0.00974 0.11212 58 4XY 0.01247 0.05975 0.03983 -0.06549 59 4XZ 0.02827 0.11735 0.11682 -0.15173 60 4YZ 0.07198 0.27068 0.09133 -0.16104 61 5 H 1S 0.02245 -0.00109 -0.01211 -0.02353 62 2S -0.04120 -0.35763 0.24326 -0.42593 63 6 H 1S -0.00612 0.07814 -0.03053 0.00588 64 2S -0.19559 -0.13355 0.12914 -0.35351 65 7 H 1S -0.06797 -0.02326 -0.13257 0.01610 66 2S 0.10555 0.16565 0.01020 0.07884 67 8 O 1S 0.07857 0.07787 -0.02288 0.02537 68 2S 0.17892 0.10325 -0.11016 0.16788 69 2PX 0.03486 0.14290 0.00969 -0.03379 70 2PY -0.00501 -0.02018 -0.00315 0.00455 71 2PZ 0.00510 0.03755 0.00152 -0.00638 72 3S -1.31228 -1.15801 0.42952 -0.59301 73 3PX -0.38363 -0.14618 0.18220 -0.29657 74 3PY 0.08006 0.19968 0.05564 -0.09520 75 3PZ -0.01667 0.22496 0.17143 -0.28419 76 4XX 0.14073 0.42123 0.04096 -0.13101 77 4YY 0.28494 0.23414 -0.11172 0.14050 78 4ZZ 0.28509 0.29850 -0.04831 0.04467 79 4XY 0.03994 0.04388 -0.01486 0.02153 80 4XZ -0.00918 0.15774 0.06569 -0.11617 81 4YZ -0.01580 0.00061 0.04029 -0.06060 82 9 H 1S 0.01670 -0.03141 -0.04420 0.07270 83 2S 0.04675 0.07340 0.03495 -0.07306 84 10 C 1S -0.19447 0.09663 -0.36412 -0.15715 85 2S 0.93730 -0.36408 1.71932 0.94529 86 2PX -0.02189 0.05370 -0.10899 -0.02515 87 2PY 0.13833 0.00760 0.04223 0.03972 88 2PZ -0.07741 0.05286 -0.08493 -0.03592 89 3S -0.14847 0.94933 0.25145 0.73426 90 3PX -1.15132 0.69919 -1.54748 -0.06950 91 3PY -0.08797 -0.35067 1.19814 0.41520 92 3PZ -0.68018 0.51715 -1.53266 -0.23879 93 4XX -0.85936 0.35808 -1.49149 -0.69119 94 4YY -0.62750 0.19509 -1.46083 -0.79964 95 4ZZ -0.64687 0.31680 -1.34046 -0.61595 96 4XY -0.12980 -0.05691 -0.05875 -0.03898 97 4XZ -0.09506 0.04540 -0.20945 -0.07658 98 4YZ -0.09137 0.02091 0.14603 0.13013 99 11 O 1S -0.15380 0.15918 -0.22756 -0.00122 100 2S -0.20664 0.20038 -0.44331 -0.03342 101 2PX -0.02462 -0.00936 -0.06607 -0.06078 102 2PY 0.00899 -0.00785 0.02132 0.01557 103 2PZ -0.01983 -0.01040 -0.04950 -0.04485 104 3S 2.42157 -2.39439 4.04143 0.17966 105 3PX -0.51427 0.50334 -1.06225 -0.17422 106 3PY 0.22891 -0.09654 0.15908 -0.04455 107 3PZ -0.41358 0.38625 -0.71036 -0.09006 108 4XX -0.39741 0.43928 -0.45301 0.10189 109 4YY -0.51109 0.56155 -0.79277 -0.01275 110 4ZZ -0.44319 0.46393 -0.66059 0.01104 111 4XY -0.08501 0.05311 -0.07640 0.02097 112 4XZ 0.13931 -0.10244 0.30803 0.10718 113 4YZ -0.06359 0.02177 -0.08011 -0.01761 114 12 C 1S -0.36931 0.12638 0.21075 0.20865 115 2S 2.08278 -0.72643 -1.12274 -1.00342 116 2PX 0.03450 -0.01214 0.03464 -0.01557 117 2PY 0.01170 -0.01209 -0.07303 -0.08186 118 2PZ 0.00310 -0.01077 0.06387 0.03839 119 3S 1.67832 -0.47130 -2.34582 -1.77992 120 3PX 0.14036 -0.09356 0.18382 0.11895 121 3PY 0.16264 -0.07625 0.54197 0.22634 122 3PZ 0.04963 0.04244 -0.21337 -0.07925 123 4XX -1.38335 0.48388 0.77289 0.74226 124 4YY -1.39899 0.47454 0.91008 0.85401 125 4ZZ -1.37684 0.47046 0.82951 0.77659 126 4XY -0.04832 0.04425 -0.06513 -0.01553 127 4XZ 0.04552 -0.01203 0.05657 0.01866 128 4YZ -0.05632 0.00675 -0.14459 -0.08293 129 13 H 1S 0.09367 -0.04690 0.00397 -0.01532 130 2S -0.42734 0.16171 0.16665 0.16576 131 14 H 1S 0.10012 0.00100 0.01130 0.00226 132 2S -0.40841 0.09552 0.23497 0.30807 133 15 H 1S 0.09937 -0.03033 0.01871 0.00642 134 2S -0.37955 0.16505 0.19179 0.30820 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.05852 2 2S -0.11434 0.38635 3 2PX -0.01083 0.01894 0.49399 4 2PY 0.00466 -0.01388 -0.03220 0.53232 5 2PZ 0.00598 -0.02043 -0.06359 0.07249 0.61431 6 3S -0.21509 0.46409 0.08642 0.04039 0.00280 7 3PX -0.00895 0.02058 0.26952 -0.03552 -0.11538 8 3PY -0.00114 -0.00223 -0.04477 0.32719 0.11688 9 3PZ 0.00877 -0.02494 -0.08811 0.10657 0.41403 10 4XX -0.01534 -0.00360 -0.00693 0.00428 -0.01099 11 4YY -0.01652 -0.00104 0.00319 -0.00514 0.00603 12 4ZZ -0.01287 -0.00853 -0.00139 -0.00836 0.01106 13 4XY -0.00123 0.00243 0.00874 0.00344 -0.00118 14 4XZ -0.00272 0.00554 0.00029 0.00152 -0.00232 15 4YZ 0.00543 -0.01151 -0.00091 0.01978 -0.00238 16 2 C 1S 0.01008 -0.02054 0.06056 -0.01675 0.02300 17 2S -0.01826 0.03544 -0.12480 0.03279 -0.05350 18 2PX -0.05480 0.12009 -0.26276 0.05462 -0.12780 19 2PY 0.00667 -0.01497 0.04065 0.00335 0.03018 20 2PZ -0.02473 0.05697 -0.13254 0.03498 -0.03182 21 3S 0.01565 -0.03089 -0.10480 0.05476 -0.02114 22 3PX -0.00614 0.01458 -0.06266 -0.02180 -0.10892 23 3PY 0.00087 -0.00104 -0.00030 0.00728 0.03300 24 3PZ -0.00339 0.01102 -0.05760 0.01496 -0.00452 25 4XX -0.00614 0.01397 -0.00399 0.00221 -0.02080 26 4YY 0.00284 -0.00624 0.00939 -0.00632 0.00363 27 4ZZ 0.00192 -0.00442 0.00005 0.00156 0.01736 28 4XY 0.00238 -0.00570 0.00202 0.01685 0.01072 29 4XZ -0.00411 0.00878 -0.01831 0.00907 0.01236 30 4YZ 0.00088 -0.00175 0.00503 0.00537 -0.00347 31 3 C 1S -0.00240 0.00333 -0.01820 0.01288 0.01387 32 2S 0.00462 -0.00625 0.04191 -0.02913 -0.03239 33 2PX 0.00546 -0.01643 0.04093 -0.03091 -0.02888 34 2PY -0.00320 0.00886 -0.03506 0.01638 0.03133 35 2PZ -0.00180 0.00275 -0.03395 0.03029 0.02566 36 3S -0.00035 0.00178 0.08421 -0.08139 -0.09960 37 3PX 0.00489 -0.01323 0.01874 -0.01217 -0.00859 38 3PY -0.00056 0.00321 -0.03937 0.02767 0.05268 39 3PZ 0.00319 -0.00619 -0.04872 0.05524 0.07738 40 4XX -0.00165 0.00337 -0.00968 0.00394 0.00016 41 4YY -0.00029 0.00072 0.00012 0.00052 0.00006 42 4ZZ 0.00002 -0.00050 0.00384 -0.00156 0.00131 43 4XY 0.00040 -0.00080 0.00324 -0.00161 -0.00031 44 4XZ -0.00021 0.00019 -0.00167 0.00093 0.00049 45 4YZ 0.00021 -0.00035 0.00204 0.00020 0.00070 46 4 O 1S -0.00023 0.00093 -0.00237 0.00221 0.00335 47 2S 0.00084 -0.00209 0.00304 -0.00295 -0.00356 48 2PX 0.00420 -0.01569 0.01859 -0.01778 -0.01997 49 2PY -0.00350 0.01284 -0.01979 0.00648 0.00643 50 2PZ -0.00223 0.00349 -0.00488 -0.00019 -0.00893 51 3S -0.00211 0.00193 0.02358 -0.02380 -0.04516 52 3PX 0.00243 -0.00946 0.00503 -0.00397 -0.00079 53 3PY -0.00176 0.00765 -0.01259 0.00595 0.00433 54 3PZ -0.00099 0.00170 -0.00627 0.00098 0.00185 55 4XX -0.00019 0.00073 -0.00292 0.00289 0.00409 56 4YY 0.00011 -0.00023 0.00019 -0.00005 0.00062 57 4ZZ 0.00028 -0.00023 0.00021 -0.00042 0.00010 58 4XY 0.00006 0.00002 0.00058 -0.00050 -0.00149 59 4XZ -0.00005 0.00045 -0.00115 0.00073 0.00070 60 4YZ 0.00027 -0.00081 0.00127 -0.00043 -0.00087 61 5 H 1S 0.00824 -0.02155 0.00962 -0.00706 0.04643 62 2S 0.00810 -0.02065 0.00510 -0.01783 0.08831 63 6 H 1S 0.00979 -0.02354 0.02343 0.02609 0.02534 64 2S 0.00782 -0.01886 0.03592 0.04294 0.04418 65 7 H 1S -0.05258 0.10973 0.01699 -0.22330 0.18258 66 2S 0.00472 -0.01270 -0.00750 -0.13131 0.09159 67 8 O 1S 0.00126 -0.00161 0.01010 -0.00432 -0.00157 68 2S -0.00408 0.00749 -0.02311 0.00704 -0.00113 69 2PX -0.00478 0.01370 -0.03551 0.01630 0.00263 70 2PY 0.00241 -0.00523 0.00957 0.00154 -0.00110 71 2PZ 0.00378 -0.00145 0.00469 -0.00163 0.00696 72 3S 0.00034 -0.00550 -0.06309 0.04248 0.04009 73 3PX -0.00048 0.00273 -0.02743 0.01918 0.01304 74 3PY 0.00136 -0.00357 0.00743 0.00037 -0.00430 75 3PZ 0.00309 -0.00277 0.00345 -0.00208 0.00393 76 4XX -0.00004 0.00026 0.00311 -0.00268 -0.00258 77 4YY -0.00040 0.00079 0.00115 -0.00090 -0.00154 78 4ZZ -0.00023 0.00087 0.00065 -0.00103 -0.00049 79 4XY -0.00030 0.00075 -0.00268 0.00097 0.00071 80 4XZ -0.00017 0.00070 -0.00245 0.00127 -0.00003 81 4YZ 0.00025 -0.00042 0.00084 0.00015 0.00055 82 9 H 1S 0.00307 -0.00566 0.01960 -0.00783 -0.00211 83 2S 0.00202 -0.00338 0.03081 -0.01542 -0.01364 84 10 C 1S 0.01293 -0.02522 -0.05105 -0.05369 -0.00610 85 2S -0.02396 0.04567 0.10878 0.11657 0.01862 86 2PX 0.04482 -0.09222 -0.12500 -0.21017 -0.08035 87 2PY 0.04698 -0.10133 -0.17965 -0.11799 0.03059 88 2PZ 0.00897 -0.01954 -0.07012 0.03164 0.10754 89 3S 0.01327 -0.03326 0.05580 0.03624 -0.00466 90 3PX -0.01480 0.03051 0.00446 -0.02583 0.00387 91 3PY -0.01233 0.02415 -0.00366 0.02924 0.02009 92 3PZ 0.00183 -0.00409 -0.02337 0.01128 0.05572 93 4XX -0.00333 0.00695 -0.01072 0.02089 0.01527 94 4YY -0.00121 0.00337 0.00892 -0.01658 -0.00135 95 4ZZ 0.00373 -0.00727 -0.00625 -0.01509 -0.01228 96 4XY -0.00924 0.01924 0.01976 0.01128 0.00175 97 4XZ -0.00061 0.00166 0.00378 -0.00300 -0.02161 98 4YZ -0.00405 0.00836 0.01276 0.00277 -0.01691 99 11 O 1S -0.00248 0.00496 0.00915 -0.00017 0.00649 100 2S 0.00546 -0.01070 -0.02273 -0.00234 -0.01316 101 2PX -0.02276 0.04438 0.03444 0.07366 0.08808 102 2PY -0.03432 0.06354 0.08425 0.00358 -0.03168 103 2PZ -0.00381 0.01217 0.05841 -0.05448 -0.10515 104 3S 0.00382 -0.00508 -0.02522 0.02409 -0.04194 105 3PX -0.01290 0.02429 0.02246 0.04985 0.07808 106 3PY -0.02496 0.04685 0.07514 0.00419 -0.02894 107 3PZ -0.00208 0.00716 0.04459 -0.05691 -0.08769 108 4XX -0.00009 -0.00012 0.00112 0.00061 -0.00072 109 4YY -0.00032 0.00044 0.00075 -0.00360 0.00052 110 4ZZ 0.00002 -0.00029 -0.00094 0.00027 0.00352 111 4XY 0.00018 -0.00021 -0.00024 0.00215 0.00120 112 4XZ 0.00017 -0.00058 0.00026 0.00070 0.00021 113 4YZ 0.00003 0.00013 0.00044 0.00183 -0.00166 114 12 C 1S -0.00553 0.01107 0.01020 0.01689 -0.00206 115 2S 0.01102 -0.02203 -0.02024 -0.03466 0.00227 116 2PX -0.00333 0.00865 -0.00466 0.01605 0.00869 117 2PY -0.02162 0.04842 0.04886 0.05651 -0.01634 118 2PZ 0.00794 -0.01577 -0.01059 -0.03908 -0.01941 119 3S 0.02845 -0.05674 -0.07035 -0.09900 0.02239 120 3PX 0.00340 -0.00505 -0.00605 -0.00129 -0.00563 121 3PY -0.01423 0.03105 0.03984 0.05054 -0.02197 122 3PZ 0.00678 -0.01347 -0.00970 -0.04403 -0.02136 123 4XX -0.00061 0.00146 0.00041 0.00149 -0.00023 124 4YY -0.00094 0.00170 0.00421 0.00139 -0.00366 125 4ZZ 0.00019 -0.00061 -0.00192 0.00051 0.00338 126 4XY -0.00085 0.00173 0.00081 0.00546 0.00219 127 4XZ 0.00020 -0.00039 -0.00054 -0.00164 -0.00098 128 4YZ -0.00026 0.00084 0.00141 -0.00176 -0.00298 129 13 H 1S -0.00608 0.01496 0.00982 0.02360 0.00006 130 2S -0.01249 0.02648 0.02465 0.04951 0.00916 131 14 H 1S -0.00012 0.00119 0.01170 -0.01677 -0.01962 132 2S -0.00341 0.00780 0.01793 -0.00774 -0.01824 133 15 H 1S 0.00220 -0.00556 -0.00974 0.00268 0.02118 134 2S -0.00279 0.00436 0.00391 0.00096 0.00289 6 7 8 9 10 6 3S 0.70628 7 3PX 0.06598 0.16977 8 3PY 0.05252 -0.04421 0.21624 9 3PZ -0.00721 -0.10178 0.11611 0.29535 10 4XX -0.00926 -0.00174 0.00082 -0.00556 0.00129 11 4YY -0.00307 0.00045 -0.00309 0.00253 -0.00025 12 4ZZ -0.01116 -0.00237 -0.00388 0.00689 -0.00020 13 4XY 0.00241 0.00451 0.00153 -0.00112 0.00009 14 4XZ 0.00520 0.00071 0.00055 -0.00109 0.00009 15 4YZ -0.01179 -0.00027 0.01125 0.00073 0.00046 16 2 C 1S 0.00793 0.01951 -0.00990 0.00588 -0.00578 17 2S -0.00669 -0.04633 0.01786 -0.01694 0.00978 18 2PX 0.11455 -0.13495 0.03050 -0.04754 0.00101 19 2PY 0.00044 0.02705 -0.01199 0.01202 -0.00553 20 2PZ 0.04739 -0.04529 0.01241 -0.03089 0.00801 21 3S -0.11195 -0.02605 0.02406 0.00421 0.01184 22 3PX -0.00948 -0.02291 -0.02615 -0.06347 0.00098 23 3PY 0.00540 0.00075 0.00124 0.01986 -0.00288 24 3PZ -0.00233 -0.01544 0.00434 -0.00722 0.00439 25 4XX 0.01655 0.00101 -0.00080 -0.01405 0.00034 26 4YY -0.00804 0.00439 -0.00355 0.00131 -0.00002 27 4ZZ -0.00421 -0.00292 0.00281 0.01236 -0.00057 28 4XY -0.00458 -0.00137 0.01204 0.00951 0.00008 29 4XZ 0.01019 -0.01207 0.00825 0.01091 -0.00007 30 4YZ -0.00115 0.00372 0.00249 -0.00294 0.00039 31 3 C 1S 0.01465 -0.02225 0.01357 0.01282 -0.00159 32 2S -0.02765 0.05050 -0.03057 -0.03103 0.00304 33 2PX -0.02008 0.03100 -0.02973 -0.03201 0.00338 34 2PY 0.01043 -0.02471 0.01760 0.03874 -0.00334 35 2PZ 0.00836 -0.02715 0.03369 0.04166 -0.00217 36 3S -0.00783 0.07677 -0.07071 -0.08741 0.00175 37 3PX -0.00936 0.00121 -0.00858 -0.00897 -0.00060 38 3PY -0.00066 -0.02419 0.02297 0.04320 -0.00049 39 3PZ -0.00730 -0.03885 0.04662 0.06496 -0.00100 40 4XX 0.00211 -0.00669 0.00252 0.00119 -0.00011 41 4YY 0.00032 0.00130 0.00015 -0.00046 0.00032 42 4ZZ 0.00235 0.00052 -0.00012 0.00074 -0.00025 43 4XY 0.00020 0.00027 -0.00089 0.00004 -0.00039 44 4XZ 0.00235 -0.00538 0.00183 0.00113 -0.00043 45 4YZ -0.00108 0.00279 -0.00005 0.00046 0.00025 46 4 O 1S 0.00105 0.00290 0.00200 0.00300 0.00028 47 2S -0.00411 -0.00671 -0.00217 -0.00115 -0.00059 48 2PX -0.02333 -0.02943 -0.01185 -0.01390 -0.00226 49 2PY 0.00140 0.00844 -0.00562 -0.00466 0.00211 50 2PZ 0.01327 -0.01368 -0.00257 -0.02101 0.00025 51 3S 0.00642 0.00212 -0.02099 -0.03940 -0.00008 52 3PX -0.01544 -0.02511 -0.00064 0.00244 -0.00191 53 3PY -0.00183 0.00779 -0.00277 -0.00200 0.00156 54 3PZ 0.00631 -0.00936 0.00008 -0.00599 -0.00004 55 4XX 0.00096 -0.00136 0.00233 0.00323 -0.00004 56 4YY 0.00015 -0.00072 0.00043 0.00058 -0.00004 57 4ZZ -0.00150 0.00120 -0.00049 0.00078 0.00003 58 4XY 0.00023 0.00098 -0.00033 -0.00088 0.00000 59 4XZ 0.00056 0.00085 0.00066 0.00094 0.00003 60 4YZ -0.00090 0.00060 -0.00009 -0.00016 0.00000 61 5 H 1S -0.02981 -0.00618 0.00143 0.04366 -0.00332 62 2S -0.01458 -0.01683 0.00167 0.06733 -0.00507 63 6 H 1S -0.03901 0.00809 0.02719 0.02311 0.00488 64 2S -0.01216 0.00874 0.03828 0.03464 0.00141 65 7 H 1S 0.11521 -0.01138 -0.11061 0.09097 -0.00783 66 2S -0.05902 -0.02348 -0.07167 0.04320 -0.00367 67 8 O 1S -0.01362 0.01501 -0.00516 0.00044 0.00054 68 2S 0.02861 -0.02949 0.00833 -0.00446 -0.00089 69 2PX 0.01200 -0.03150 0.01405 0.00749 -0.00183 70 2PY -0.01807 0.00786 0.00039 -0.00039 0.00094 71 2PZ -0.06143 0.03125 -0.01047 0.01424 -0.00018 72 3S 0.03316 -0.08194 0.04275 0.03354 -0.00284 73 3PX 0.00080 -0.02642 0.01634 0.01482 -0.00135 74 3PY -0.00957 0.00301 0.00054 -0.00301 0.00062 75 3PZ -0.04247 0.01843 -0.00739 0.00957 -0.00027 76 4XX 0.00024 0.00285 -0.00244 -0.00298 0.00013 77 4YY 0.00051 0.00139 -0.00087 -0.00146 0.00014 78 4ZZ -0.00278 0.00293 -0.00137 0.00017 0.00003 79 4XY 0.00058 -0.00187 0.00091 0.00120 -0.00010 80 4XZ -0.00020 -0.00114 0.00097 0.00078 -0.00006 81 4YZ -0.00217 0.00125 -0.00010 0.00056 0.00004 82 9 H 1S -0.02329 0.02343 -0.00979 -0.00336 0.00086 83 2S -0.01055 0.03195 -0.01578 -0.01576 0.00110 84 10 C 1S -0.00632 -0.02661 -0.02030 -0.01098 -0.00257 85 2S 0.01030 0.04890 0.04661 0.02066 0.00364 86 2PX -0.11734 -0.03748 -0.13101 -0.03606 0.00879 87 2PY -0.14613 -0.10880 -0.06463 0.01009 -0.00556 88 2PZ 0.00042 -0.02493 0.02689 0.07910 -0.00005 89 3S -0.08393 0.01649 0.00385 -0.00049 0.00245 90 3PX 0.08315 0.00976 -0.00553 0.00658 -0.00063 91 3PY 0.09264 0.00774 0.02575 0.01674 -0.00314 92 3PZ -0.00359 -0.01766 0.01240 0.03113 -0.00302 93 4XX 0.02241 -0.00627 0.01746 0.01472 -0.00005 94 4YY -0.00277 0.00330 -0.01084 -0.00456 -0.00044 95 4ZZ -0.01383 -0.00119 -0.01067 -0.01085 -0.00011 96 4XY 0.03877 0.01170 0.00841 -0.00027 -0.00105 97 4XZ 0.00225 0.00638 -0.00474 -0.01471 0.00049 98 4YZ 0.02373 0.01079 0.00128 -0.01158 -0.00027 99 11 O 1S 0.00293 0.00217 -0.00576 0.00596 -0.00136 100 2S -0.00483 -0.00387 0.00873 -0.00892 0.00253 101 2PX 0.18990 -0.00654 0.09337 0.05979 -0.00963 102 2PY 0.33908 0.09433 0.02509 -0.02187 -0.01039 103 2PZ -0.04012 0.03635 -0.05173 -0.12489 -0.00862 104 3S -0.00128 -0.00795 0.02775 -0.03504 0.00080 105 3PX 0.12326 -0.00476 0.06355 0.05604 -0.00577 106 3PY 0.23826 0.07387 0.01786 -0.02189 -0.00739 107 3PZ -0.03120 0.03202 -0.05057 -0.09492 -0.00466 108 4XX -0.00631 0.00155 -0.00211 -0.00076 0.00032 109 4YY 0.00469 0.00064 -0.00159 -0.00032 -0.00039 110 4ZZ 0.00241 -0.00122 0.00111 0.00463 0.00034 111 4XY -0.00726 -0.00180 0.00098 0.00114 0.00037 112 4XZ -0.00269 0.00054 -0.00052 0.00201 0.00063 113 4YZ -0.00567 -0.00043 0.00029 -0.00133 0.00025 114 12 C 1S 0.03491 0.01007 0.01350 0.00109 -0.00003 115 2S -0.06827 -0.01361 -0.02763 -0.00072 0.00013 116 2PX 0.01114 -0.00993 0.01597 0.00720 0.00063 117 2PY 0.15239 0.05373 0.04305 0.00084 0.00124 118 2PZ -0.06672 -0.01756 -0.03802 -0.02166 -0.00037 119 3S -0.20091 -0.05866 -0.07184 0.00112 0.00094 120 3PX -0.02186 -0.00740 -0.00157 -0.00418 0.00124 121 3PY 0.10192 0.04097 0.03334 -0.00497 0.00123 122 3PZ -0.05379 -0.01171 -0.03558 -0.02228 -0.00025 123 4XX 0.00491 0.00108 0.00127 0.00047 0.00009 124 4YY -0.00015 0.00174 -0.00017 -0.00269 0.00011 125 4ZZ 0.00060 -0.00059 0.00091 0.00231 -0.00010 126 4XY 0.00209 -0.00032 0.00378 0.00133 -0.00012 127 4XZ 0.00080 0.00012 -0.00072 -0.00049 0.00001 128 4YZ 0.00285 0.00191 -0.00086 -0.00187 0.00008 129 13 H 1S 0.03040 0.00731 0.01719 0.00332 0.00062 130 2S 0.07798 0.01598 0.03888 0.01087 -0.00096 131 14 H 1S 0.00840 0.01666 -0.01620 -0.01181 0.00052 132 2S 0.02992 0.01890 -0.00772 -0.00911 0.00073 133 15 H 1S 0.00202 -0.00059 0.00777 0.01733 -0.00033 134 2S 0.03365 0.01123 0.00641 0.00335 -0.00107 11 12 13 14 15 11 4YY 0.00061 12 4ZZ 0.00037 0.00084 13 4XY 0.00010 -0.00020 0.00066 14 4XZ -0.00010 -0.00001 0.00009 0.00046 15 4YZ -0.00032 -0.00021 0.00023 0.00000 0.00136 16 2 C 1S 0.00127 0.00061 0.00142 -0.00305 0.00007 17 2S -0.00312 -0.00194 -0.00271 0.00512 0.00005 18 2PX -0.00377 -0.00291 -0.00505 0.00373 -0.00184 19 2PY 0.00231 0.00217 -0.01060 -0.00143 -0.00599 20 2PZ -0.00205 -0.00848 -0.00127 -0.00643 0.00238 21 3S -0.00233 -0.00051 -0.00228 0.00425 0.00206 22 3PX -0.00114 -0.00051 -0.00202 0.00113 -0.00054 23 3PY 0.00125 0.00128 -0.00541 -0.00052 -0.00347 24 3PZ -0.00059 -0.00355 -0.00008 -0.00314 0.00111 25 4XX -0.00029 -0.00084 0.00014 0.00004 -0.00003 26 4YY 0.00019 0.00029 0.00041 0.00001 0.00009 27 4ZZ 0.00021 0.00062 -0.00036 0.00002 -0.00020 28 4XY -0.00011 0.00006 0.00052 0.00017 0.00085 29 4XZ -0.00012 -0.00003 -0.00001 0.00022 0.00003 30 4YZ -0.00010 -0.00043 0.00037 -0.00029 0.00057 31 3 C 1S -0.00094 0.00012 0.00057 0.00098 0.00034 32 2S 0.00139 -0.00072 -0.00134 -0.00209 -0.00062 33 2PX -0.00061 -0.00330 -0.00367 -0.00260 -0.00029 34 2PY 0.00127 0.00233 0.00146 0.00247 0.00020 35 2PZ -0.00066 0.00179 0.00235 0.00143 0.00148 36 3S 0.00120 -0.00169 -0.00094 -0.00195 -0.00198 37 3PX -0.00023 -0.00017 -0.00092 -0.00120 0.00071 38 3PY 0.00066 0.00086 0.00037 0.00078 0.00033 39 3PZ -0.00020 0.00152 0.00010 0.00022 0.00116 40 4XX -0.00008 0.00007 -0.00017 0.00006 0.00006 41 4YY -0.00002 -0.00026 0.00030 0.00003 0.00013 42 4ZZ -0.00005 0.00014 -0.00007 0.00019 -0.00025 43 4XY 0.00009 0.00019 0.00004 0.00005 0.00000 44 4XZ -0.00008 0.00015 0.00025 -0.00002 0.00029 45 4YZ 0.00007 -0.00005 0.00018 0.00009 0.00006 46 4 O 1S 0.00023 -0.00005 0.00005 0.00007 -0.00011 47 2S -0.00019 0.00044 -0.00009 -0.00027 0.00032 48 2PX -0.00109 0.00042 -0.00185 -0.00196 0.00277 49 2PY 0.00133 -0.00155 0.00112 0.00056 -0.00012 50 2PZ -0.00149 -0.00081 -0.00171 -0.00067 -0.00153 51 3S -0.00087 -0.00070 -0.00014 -0.00018 -0.00017 52 3PX -0.00060 0.00074 -0.00091 -0.00104 0.00204 53 3PY 0.00095 -0.00106 0.00082 0.00022 0.00010 54 3PZ -0.00073 -0.00021 -0.00121 -0.00045 -0.00102 55 4XX 0.00004 0.00007 0.00006 0.00009 -0.00003 56 4YY -0.00008 0.00004 -0.00006 -0.00005 -0.00002 57 4ZZ 0.00013 0.00003 0.00003 0.00000 0.00007 58 4XY 0.00000 0.00003 0.00005 0.00005 -0.00006 59 4XZ 0.00006 0.00006 0.00015 0.00011 -0.00007 60 4YZ -0.00004 0.00002 -0.00006 -0.00009 0.00004 61 5 H 1S 0.00099 0.00560 -0.00414 0.00474 -0.00377 62 2S 0.00150 0.00549 -0.00295 0.00237 -0.00371 63 6 H 1S -0.00114 -0.00013 0.00674 0.00236 0.00480 64 2S -0.00040 -0.00016 0.00577 0.00085 0.00441 65 7 H 1S 0.00520 0.00575 -0.00133 -0.00004 -0.01399 66 2S 0.00413 0.00517 -0.00167 -0.00091 -0.00669 67 8 O 1S 0.00040 0.00015 0.00000 -0.00024 -0.00008 68 2S -0.00046 0.00008 0.00016 0.00063 -0.00003 69 2PX 0.00051 0.00199 0.00139 0.00067 0.00071 70 2PY -0.00028 -0.00050 0.00054 -0.00085 0.00098 71 2PZ 0.00203 0.00297 -0.00005 -0.00059 0.00021 72 3S -0.00161 0.00083 -0.00019 0.00068 0.00183 73 3PX 0.00009 0.00139 0.00074 0.00016 0.00100 74 3PY -0.00040 -0.00042 0.00039 -0.00060 0.00074 75 3PZ 0.00129 0.00204 -0.00021 -0.00043 0.00030 76 4XX 0.00007 -0.00009 -0.00005 -0.00006 -0.00013 77 4YY -0.00002 -0.00013 0.00005 -0.00001 -0.00002 78 4ZZ 0.00013 0.00015 0.00000 0.00003 -0.00010 79 4XY 0.00002 0.00008 0.00004 0.00007 0.00002 80 4XZ 0.00004 0.00013 0.00011 0.00004 0.00006 81 4YZ 0.00004 0.00005 0.00005 -0.00003 0.00005 82 9 H 1S 0.00040 -0.00002 -0.00030 -0.00067 -0.00005 83 2S 0.00038 -0.00071 -0.00019 -0.00065 -0.00056 84 10 C 1S -0.00256 0.00174 -0.00538 -0.00126 -0.00162 85 2S 0.00397 -0.00389 0.00981 0.00200 0.00358 86 2PX -0.00397 0.00341 -0.00385 -0.00127 -0.00405 87 2PY 0.00770 0.00433 -0.00242 -0.00426 -0.00343 88 2PZ -0.00268 0.00446 -0.00133 0.00618 0.00692 89 3S 0.00294 -0.00107 0.00576 -0.00044 0.00303 90 3PX -0.00158 -0.00082 -0.00164 -0.00108 -0.00317 91 3PY 0.00060 -0.00111 0.00099 0.00005 0.00087 92 3PZ 0.00053 0.00234 -0.00118 0.00188 0.00178 93 4XX -0.00060 -0.00036 -0.00034 -0.00013 0.00028 94 4YY 0.00043 0.00024 -0.00015 -0.00015 -0.00093 95 4ZZ 0.00012 0.00039 -0.00034 0.00009 -0.00010 96 4XY -0.00011 -0.00060 0.00035 0.00021 -0.00005 97 4XZ -0.00019 -0.00035 0.00021 0.00033 0.00026 98 4YZ -0.00043 -0.00065 0.00006 0.00007 0.00010 99 11 O 1S -0.00015 -0.00013 -0.00022 -0.00041 -0.00039 100 2S 0.00018 0.00042 0.00023 0.00064 0.00076 101 2PX 0.00103 -0.00309 -0.00281 -0.00773 -0.00566 102 2PY -0.00149 -0.00376 0.00176 -0.00013 0.00148 103 2PZ 0.00553 0.00153 -0.00056 0.00255 0.00053 104 3S 0.00137 -0.00072 -0.00018 -0.00053 0.00047 105 3PX 0.00028 -0.00151 -0.00158 -0.00462 -0.00310 106 3PY -0.00118 -0.00281 0.00124 -0.00016 0.00092 107 3PZ 0.00339 0.00101 -0.00011 0.00197 0.00002 108 4XX -0.00004 0.00017 0.00024 0.00057 0.00049 109 4YY 0.00005 0.00004 -0.00012 -0.00009 -0.00015 110 4ZZ -0.00024 -0.00012 -0.00002 -0.00029 -0.00024 111 4XY -0.00011 0.00003 -0.00010 -0.00003 -0.00008 112 4XZ -0.00019 -0.00007 0.00023 0.00009 0.00010 113 4YZ -0.00005 0.00000 -0.00004 0.00009 0.00006 114 12 C 1S -0.00153 -0.00065 -0.00019 0.00070 0.00074 115 2S 0.00285 0.00111 0.00077 -0.00118 -0.00144 116 2PX -0.00222 0.00043 -0.00087 0.00022 0.00039 117 2PY -0.00796 -0.00138 -0.00326 0.00386 0.00444 118 2PZ 0.00487 -0.00010 0.00048 -0.00051 -0.00118 119 3S 0.00540 0.00421 -0.00082 -0.00151 -0.00409 120 3PX -0.00104 0.00040 -0.00015 0.00018 0.00059 121 3PY -0.00463 -0.00185 -0.00046 0.00217 0.00343 122 3PZ 0.00269 0.00061 -0.00028 -0.00017 -0.00140 123 4XX -0.00030 -0.00003 -0.00022 0.00013 0.00012 124 4YY 0.00018 -0.00022 0.00025 -0.00007 -0.00007 125 4ZZ -0.00003 0.00012 0.00006 0.00005 0.00009 126 4XY -0.00010 0.00001 -0.00005 0.00009 0.00015 127 4XZ -0.00009 0.00003 -0.00001 -0.00002 -0.00006 128 4YZ -0.00030 0.00000 -0.00020 0.00005 -0.00004 129 13 H 1S -0.00248 0.00002 -0.00123 0.00106 0.00130 130 2S -0.00269 -0.00079 -0.00119 0.00083 0.00150 131 14 H 1S 0.00021 -0.00045 -0.00044 0.00049 0.00022 132 2S -0.00072 -0.00101 -0.00040 0.00019 0.00041 133 15 H 1S -0.00092 0.00094 0.00030 -0.00028 -0.00013 134 2S -0.00141 0.00051 0.00012 0.00039 0.00024 16 17 18 19 20 16 2 C 1S 2.05038 17 2S -0.05398 0.30904 18 2PX 0.00966 -0.01234 0.36344 19 2PY 0.00083 -0.00130 0.02127 0.42447 20 2PZ 0.00801 -0.01160 -0.01431 -0.00702 0.40924 21 3S -0.19120 0.29281 -0.07049 0.03044 0.01397 22 3PX 0.01267 -0.02131 0.12739 0.02166 -0.01389 23 3PY -0.00718 0.00710 0.01912 0.20171 -0.00801 24 3PZ -0.00301 -0.00072 -0.02660 -0.00496 0.19169 25 4XX -0.01544 -0.00462 0.01296 -0.00380 0.01438 26 4YY -0.01747 -0.00119 -0.01210 -0.01059 -0.00685 27 4ZZ -0.01687 -0.00292 0.00030 0.01219 -0.01149 28 4XY -0.00139 0.00283 -0.00507 -0.01488 -0.01001 29 4XZ -0.00054 0.00131 0.01453 -0.00908 -0.00011 30 4YZ 0.00101 -0.00242 -0.00902 -0.00862 0.01409 31 3 C 1S 0.01301 -0.02616 0.04487 -0.04072 -0.04988 32 2S -0.02785 0.05018 -0.09649 0.08973 0.11336 33 2PX -0.03506 0.07282 -0.09329 0.10593 0.11911 34 2PY 0.03098 -0.06212 0.10446 -0.05236 -0.12182 35 2PZ 0.03505 -0.06841 0.10580 -0.11455 -0.10110 36 3S 0.00530 0.01274 -0.08535 0.08822 0.10323 37 3PX 0.01564 -0.01505 -0.00751 0.00678 0.00619 38 3PY -0.00407 -0.00125 0.02343 -0.01463 -0.02142 39 3PZ 0.00027 -0.00848 0.03373 -0.02686 -0.03198 40 4XX 0.00036 -0.00191 0.01225 -0.00080 -0.00253 41 4YY -0.00227 0.00324 -0.00573 -0.00843 0.00571 42 4ZZ -0.00162 0.00209 -0.00026 0.00351 -0.01041 43 4XY 0.00396 -0.00737 0.00500 -0.00198 -0.00956 44 4XZ 0.00660 -0.01243 0.01024 -0.01512 -0.00928 45 4YZ -0.00302 0.00533 -0.00659 -0.00278 0.00139 46 4 O 1S -0.00225 0.00489 -0.00240 0.00618 0.00895 47 2S 0.00584 -0.01271 0.00931 -0.01702 -0.02563 48 2PX 0.01871 -0.03437 0.03224 -0.04851 -0.05118 49 2PY -0.01399 0.02524 -0.03856 0.00761 0.06140 50 2PZ -0.01418 0.02903 -0.02836 0.05484 0.03576 51 3S 0.00041 -0.00066 -0.00989 -0.01296 -0.01669 52 3PX 0.01352 -0.02823 0.03231 -0.04551 -0.04945 53 3PY -0.00819 0.01537 -0.02662 0.00259 0.04611 54 3PZ -0.00743 0.01531 -0.01277 0.03866 0.01975 55 4XX 0.00008 -0.00005 0.00162 -0.00004 -0.00083 56 4YY -0.00021 -0.00002 0.00046 0.00011 -0.00047 57 4ZZ 0.00046 -0.00110 0.00097 -0.00046 -0.00007 58 4XY 0.00026 -0.00050 0.00054 0.00006 -0.00099 59 4XZ 0.00060 -0.00086 0.00100 -0.00105 -0.00072 60 4YZ 0.00042 -0.00050 0.00018 0.00051 0.00045 61 5 H 1S -0.05438 0.10627 0.02951 0.13560 -0.23306 62 2S -0.00543 0.02120 0.03184 0.09702 -0.17615 63 6 H 1S -0.05479 0.10643 -0.11270 -0.24180 -0.05428 64 2S -0.00682 0.02195 -0.07496 -0.18964 -0.04368 65 7 H 1S 0.01147 -0.02830 -0.04166 0.02580 -0.02913 66 2S 0.00635 -0.01401 -0.02759 0.03227 -0.03827 67 8 O 1S -0.00646 0.01175 -0.01813 0.00963 0.00995 68 2S 0.01226 -0.02345 0.04089 -0.01898 -0.01955 69 2PX 0.01977 -0.04221 0.05103 -0.04681 -0.04020 70 2PY -0.00701 0.01264 -0.02580 -0.02366 0.02103 71 2PZ -0.00375 -0.00104 0.00576 0.01072 -0.02038 72 3S 0.03745 -0.06417 0.10523 -0.06733 -0.07382 73 3PX 0.01654 -0.03210 0.03822 -0.03796 -0.03074 74 3PY -0.00426 0.00818 -0.01728 -0.02031 0.01354 75 3PZ -0.00099 -0.00220 0.00737 0.00584 -0.01947 76 4XX -0.00162 0.00283 -0.00600 0.00552 0.00566 77 4YY -0.00171 0.00253 -0.00299 -0.00037 0.00324 78 4ZZ -0.00131 0.00163 0.00003 0.00224 -0.00121 79 4XY 0.00095 -0.00205 0.00429 -0.00200 -0.00324 80 4XZ 0.00125 -0.00255 0.00347 -0.00336 -0.00186 81 4YZ -0.00035 0.00081 -0.00139 -0.00128 -0.00015 82 9 H 1S -0.01035 0.01844 -0.02892 0.01627 0.01888 83 2S -0.01119 0.02271 -0.04924 0.03174 0.03867 84 10 C 1S -0.00365 0.00632 0.01549 0.00532 0.00388 85 2S 0.00610 -0.01317 -0.04022 -0.01042 -0.00785 86 2PX -0.00977 0.02724 0.05269 0.01326 0.02277 87 2PY -0.00520 0.01066 0.03662 0.00167 0.00670 88 2PZ -0.00511 0.01403 0.02637 -0.00122 -0.00797 89 3S 0.00700 -0.01577 -0.04199 -0.03984 -0.01293 90 3PX -0.00611 0.00579 -0.00032 0.02613 0.00480 91 3PY 0.00335 -0.00601 0.00204 0.00238 0.00255 92 3PZ -0.00372 0.00323 0.00340 0.00155 -0.01642 93 4XX -0.00160 0.00265 0.00692 0.00175 0.00301 94 4YY 0.00121 -0.00278 -0.00570 0.00188 -0.00274 95 4ZZ -0.00087 0.00143 0.00212 0.00020 0.00147 96 4XY 0.00162 -0.00334 -0.00558 0.00164 -0.00282 97 4XZ -0.00061 0.00150 0.00423 0.00031 0.00166 98 4YZ 0.00037 -0.00072 -0.00095 0.00014 -0.00065 99 11 O 1S 0.00065 -0.00215 -0.00506 0.00026 -0.00257 100 2S -0.00277 0.00596 0.01282 0.00059 0.00566 101 2PX 0.00847 -0.02505 -0.04695 0.00242 -0.02109 102 2PY 0.01123 -0.02113 -0.04753 0.00975 -0.01858 103 2PZ 0.00533 -0.01253 -0.02476 0.00005 -0.00470 104 3S 0.00441 0.00134 0.01940 -0.00726 0.01501 105 3PX 0.00489 -0.01673 -0.03430 0.00072 -0.01955 106 3PY 0.00944 -0.01755 -0.04045 0.00602 -0.01521 107 3PZ 0.00215 -0.00654 -0.01715 0.00349 -0.00087 108 4XX -0.00069 0.00095 0.00101 -0.00030 0.00003 109 4YY -0.00029 -0.00058 -0.00141 0.00082 -0.00101 110 4ZZ -0.00048 0.00003 0.00004 0.00023 -0.00003 111 4XY -0.00045 0.00060 0.00087 -0.00017 0.00047 112 4XZ -0.00005 0.00064 0.00077 -0.00035 0.00053 113 4YZ -0.00032 0.00054 0.00099 -0.00031 0.00080 114 12 C 1S -0.00143 0.00177 0.00150 0.00340 -0.00325 115 2S 0.00172 -0.00516 -0.00380 -0.00901 0.00838 116 2PX -0.00496 0.01316 0.00824 0.01411 -0.00795 117 2PY -0.00225 0.00582 0.00779 0.00133 -0.00450 118 2PZ -0.00229 0.00312 0.00317 0.00924 -0.01622 119 3S 0.00019 0.00257 0.00616 -0.00180 0.01075 120 3PX -0.00263 0.00478 0.00433 -0.00251 0.00216 121 3PY -0.00030 0.00049 0.00036 -0.00637 0.00433 122 3PZ -0.00222 0.00330 0.00558 0.00800 -0.01286 123 4XX -0.00068 0.00087 0.00117 0.00149 -0.00049 124 4YY -0.00021 -0.00026 -0.00124 -0.00009 0.00000 125 4ZZ 0.00001 -0.00041 -0.00035 -0.00133 0.00115 126 4XY -0.00041 0.00068 0.00047 0.00126 -0.00102 127 4XZ -0.00004 0.00028 0.00040 0.00063 -0.00034 128 4YZ -0.00006 0.00005 0.00041 0.00019 0.00032 129 13 H 1S -0.00343 0.00794 0.00659 0.00825 -0.00648 130 2S -0.00196 0.00556 0.00127 0.01346 -0.01574 131 14 H 1S 0.00185 -0.00561 -0.00217 -0.00642 0.00307 132 2S 0.00147 -0.00544 -0.00462 -0.00939 0.00339 133 15 H 1S 0.00293 -0.00558 -0.00344 -0.00961 0.01036 134 2S 0.00076 -0.00311 -0.00151 -0.00378 -0.00028 21 22 23 24 25 21 3S 0.39251 22 3PX -0.04927 0.06930 23 3PY 0.03517 0.00566 0.10404 24 3PZ 0.04100 -0.01766 0.00025 0.10146 25 4XX -0.00605 0.00520 -0.00215 0.00565 0.00202 26 4YY 0.00057 -0.00357 -0.00558 -0.00238 -0.00053 27 4ZZ -0.00218 -0.00014 0.00607 -0.00584 -0.00088 28 4XY 0.00343 -0.00421 -0.00626 -0.00401 -0.00074 29 4XZ -0.00106 0.00130 -0.00282 -0.00035 0.00016 30 4YZ -0.00228 -0.00242 -0.00529 0.00637 0.00042 31 3 C 1S -0.00776 -0.00628 -0.00614 -0.01614 -0.00159 32 2S 0.03834 0.00512 0.02049 0.04608 0.00235 33 2PX 0.03954 -0.01331 0.03616 0.04419 -0.00486 34 2PY -0.07161 0.04250 -0.02526 -0.05034 -0.00238 35 2PZ -0.10553 0.05339 -0.05160 -0.05502 -0.00206 36 3S 0.00241 0.01003 0.02046 0.04160 0.00367 37 3PX -0.06528 0.01123 -0.01127 -0.01638 -0.00086 38 3PY 0.02776 -0.00599 -0.00073 0.00289 -0.00165 39 3PZ 0.01169 -0.00447 -0.00285 -0.01098 -0.00181 40 4XX -0.00467 0.00359 -0.00009 -0.00323 0.00057 41 4YY 0.00980 -0.00436 -0.00204 0.00544 -0.00009 42 4ZZ 0.00087 -0.00194 0.00182 -0.00456 -0.00051 43 4XY -0.01417 0.00454 -0.00064 -0.00673 -0.00002 44 4XZ -0.02825 0.00548 -0.01024 -0.00941 0.00039 45 4YZ 0.00829 -0.00194 -0.00004 0.00237 -0.00019 46 4 O 1S 0.00517 0.00174 0.00109 0.00406 -0.00018 47 2S -0.01702 0.00308 -0.00518 -0.01138 0.00033 48 2PX -0.19566 0.04947 -0.05881 -0.08769 -0.00157 49 2PY 0.13290 -0.04316 0.03432 0.06825 0.00231 50 2PZ 0.09532 -0.06030 0.04117 0.03042 0.00312 51 3S -0.00210 -0.01485 0.00156 -0.00604 0.00213 52 3PX -0.13498 0.03675 -0.04435 -0.06502 -0.00137 53 3PY 0.08482 -0.02457 0.02130 0.04685 0.00154 54 3PZ 0.05514 -0.03233 0.02543 0.01765 0.00143 55 4XX 0.00454 -0.00136 0.00119 0.00118 0.00000 56 4YY -0.00308 0.00053 -0.00090 -0.00162 -0.00005 57 4ZZ -0.00450 0.00371 -0.00144 -0.00079 -0.00016 58 4XY 0.00095 0.00024 0.00032 0.00014 0.00010 59 4XZ 0.00405 -0.00029 0.00054 0.00180 0.00011 60 4YZ -0.00566 0.00258 -0.00144 -0.00170 -0.00010 61 5 H 1S 0.09715 0.00997 0.07212 -0.10826 -0.01116 62 2S 0.00651 0.00836 0.05023 -0.08327 -0.00894 63 6 H 1S 0.09898 -0.05500 -0.11352 -0.01718 -0.00533 64 2S 0.00781 -0.03691 -0.08858 -0.01730 -0.00353 65 7 H 1S -0.04579 -0.02570 0.01856 -0.01356 -0.00518 66 2S -0.01269 -0.00718 0.01888 -0.01624 -0.00558 67 8 O 1S 0.04097 0.00108 0.00430 0.01328 -0.00158 68 2S -0.08010 -0.00183 -0.00827 -0.02569 0.00373 69 2PX -0.08780 0.02447 -0.04283 -0.03441 0.00671 70 2PY 0.05701 -0.02537 -0.04080 0.02465 -0.00299 71 2PZ 0.09493 0.03256 0.01799 0.00400 0.00033 72 3S -0.20167 0.01926 -0.03686 -0.07637 0.00232 73 3PX -0.06049 0.01589 -0.03168 -0.02520 0.00316 74 3PY 0.02500 -0.01636 -0.03311 0.01235 -0.00176 75 3PZ 0.04705 0.02727 0.00966 -0.00506 -0.00004 76 4XX 0.00380 -0.00191 0.00212 0.00307 0.00021 77 4YY 0.00599 -0.00230 -0.00066 0.00289 -0.00010 78 4ZZ 0.00988 0.00150 0.00269 0.00124 -0.00002 79 4XY -0.00306 0.00170 -0.00183 -0.00157 0.00008 80 4XZ -0.00370 0.00257 -0.00226 -0.00133 0.00036 81 4YZ 0.00524 -0.00083 -0.00132 0.00111 -0.00018 82 9 H 1S 0.07271 -0.01179 0.01055 0.02149 -0.00214 83 2S 0.07531 -0.01988 0.01935 0.03329 -0.00106 84 10 C 1S 0.00255 0.00603 0.01104 -0.00029 -0.00050 85 2S -0.00085 -0.01780 -0.01722 0.00148 0.00053 86 2PX 0.03279 0.04068 -0.00231 0.01676 -0.00081 87 2PY -0.00665 0.00957 0.00652 0.00111 -0.00339 88 2PZ 0.01888 0.00924 -0.00818 -0.00989 -0.00273 89 3S -0.01438 -0.00794 -0.03010 -0.00634 -0.00134 90 3PX 0.00094 -0.00778 0.01544 0.00445 0.00034 91 3PY -0.01837 -0.00953 -0.00017 0.00024 0.00086 92 3PZ -0.00354 -0.00050 0.00054 -0.01383 -0.00172 93 4XX 0.00084 -0.00282 0.00233 0.00132 0.00000 94 4YY -0.00154 -0.00079 0.00175 -0.00127 -0.00015 95 4ZZ 0.00110 0.00404 -0.00053 0.00053 0.00020 96 4XY -0.00782 -0.00451 0.00028 -0.00293 0.00049 97 4XZ 0.00009 0.00425 -0.00138 0.00054 0.00080 98 4YZ -0.00429 -0.00009 -0.00062 -0.00131 0.00077 99 11 O 1S -0.00006 -0.00044 0.00029 -0.00095 0.00007 100 2S -0.00166 0.00160 -0.00176 0.00140 0.00027 101 2PX -0.05560 -0.06138 0.02403 -0.01026 -0.00224 102 2PY -0.08612 -0.03361 -0.01034 -0.01919 0.00317 103 2PZ -0.02598 0.01449 -0.00230 -0.01568 0.00377 104 3S -0.00584 -0.00026 0.00196 0.00671 0.00191 105 3PX -0.03741 -0.04180 0.01306 -0.01001 -0.00240 106 3PY -0.06228 -0.02491 -0.00730 -0.01433 0.00232 107 3PZ -0.01464 0.01356 -0.00269 -0.00896 0.00286 108 4XX 0.00230 0.00237 -0.00153 -0.00027 0.00007 109 4YY -0.00223 -0.00064 0.00030 -0.00093 -0.00004 110 4ZZ 0.00001 -0.00096 0.00030 0.00053 -0.00017 111 4XY 0.00286 0.00048 0.00066 0.00065 -0.00007 112 4XZ 0.00208 0.00062 -0.00079 0.00084 -0.00004 113 4YZ 0.00209 0.00099 0.00015 0.00054 0.00007 114 12 C 1S 0.00500 -0.00092 0.00335 -0.00371 0.00011 115 2S 0.00246 0.00542 -0.00281 0.01040 -0.00042 116 2PX 0.01660 -0.00482 0.00163 -0.02099 -0.00041 117 2PY 0.01360 -0.00177 0.00283 -0.01030 0.00237 118 2PZ 0.02220 -0.00318 0.01366 -0.01470 -0.00109 119 3S 0.02439 0.01502 0.00499 0.01328 -0.00263 120 3PX 0.00947 0.00137 -0.00484 -0.00779 0.00006 121 3PY 0.00474 -0.00341 -0.00508 -0.00155 0.00221 122 3PZ 0.01050 0.00437 0.00794 -0.01035 -0.00064 123 4XX 0.00178 -0.00002 0.00105 -0.00078 0.00004 124 4YY 0.00021 -0.00061 -0.00005 0.00000 0.00012 125 4ZZ -0.00169 0.00018 -0.00125 0.00111 -0.00002 126 4XY 0.00067 -0.00043 0.00046 -0.00142 -0.00001 127 4XZ -0.00041 0.00032 -0.00016 -0.00025 0.00001 128 4YZ 0.00017 0.00077 0.00019 0.00037 0.00012 129 13 H 1S 0.01644 -0.00190 0.00346 -0.01359 0.00036 130 2S 0.00436 -0.00902 0.00710 -0.01740 0.00023 131 14 H 1S 0.00234 0.00382 0.00259 0.00789 0.00072 132 2S -0.00318 0.00083 0.00040 0.00490 0.00081 133 15 H 1S -0.01814 0.00509 -0.01020 0.01372 0.00002 134 2S -0.02159 0.00560 -0.00878 0.00373 0.00053 26 27 28 29 30 26 4YY 0.00113 27 4ZZ 0.00001 0.00145 28 4XY 0.00053 0.00016 0.00168 29 4XZ -0.00027 0.00009 0.00057 0.00160 30 4YZ 0.00030 -0.00070 0.00013 -0.00033 0.00112 31 3 C 1S -0.00067 -0.00077 0.00423 0.00509 -0.00359 32 2S 0.00029 0.00029 -0.00898 -0.01071 0.00746 33 2PX 0.00090 0.00013 -0.00468 -0.00655 0.00642 34 2PY 0.00581 0.00092 0.00240 0.00930 -0.00215 35 2PZ -0.00033 0.00711 0.00837 0.00582 -0.00247 36 3S -0.00030 -0.00250 -0.01014 -0.01168 0.00589 37 3PX 0.00116 0.00068 -0.00112 -0.00149 0.00233 38 3PY 0.00223 -0.00089 0.00143 0.00526 -0.00096 39 3PZ -0.00194 0.00338 0.00481 0.00428 -0.00295 40 4XX -0.00042 -0.00006 -0.00003 0.00057 -0.00039 41 4YY 0.00048 -0.00083 0.00041 0.00037 0.00036 42 4ZZ -0.00016 0.00066 0.00025 -0.00008 -0.00068 43 4XY 0.00014 0.00031 0.00023 0.00009 -0.00010 44 4XZ 0.00037 0.00014 0.00034 0.00060 0.00020 45 4YZ 0.00042 -0.00020 0.00020 -0.00011 0.00035 46 4 O 1S -0.00049 -0.00059 -0.00011 0.00010 -0.00030 47 2S 0.00112 0.00160 0.00053 0.00027 0.00040 48 2PX 0.00369 0.00124 0.00127 0.00026 0.00407 49 2PY 0.00414 -0.01073 -0.00187 0.00401 0.00192 50 2PZ -0.00730 -0.00177 -0.00133 -0.00229 -0.00602 51 3S 0.00080 -0.00146 -0.00035 -0.00099 -0.00007 52 3PX 0.00267 0.00146 0.00191 0.00125 0.00225 53 3PY 0.00268 -0.00667 -0.00110 0.00226 0.00186 54 3PZ -0.00446 -0.00005 -0.00107 -0.00139 -0.00366 55 4XX -0.00017 0.00004 0.00015 0.00027 -0.00029 56 4YY -0.00030 0.00039 0.00008 -0.00020 -0.00013 57 4ZZ 0.00050 -0.00002 -0.00016 0.00008 0.00047 58 4XY -0.00016 0.00013 -0.00001 -0.00013 -0.00014 59 4XZ -0.00002 -0.00001 0.00001 0.00010 -0.00013 60 4YZ -0.00013 0.00046 -0.00003 -0.00033 0.00016 61 5 H 1S -0.00041 0.01100 0.00225 -0.00036 -0.01241 62 2S -0.00054 0.01018 0.00173 0.00116 -0.00985 63 6 H 1S 0.01013 -0.00544 0.01349 0.00259 0.00494 64 2S 0.00778 -0.00353 0.01121 0.00314 0.00459 65 7 H 1S 0.00238 0.00519 -0.00575 0.00198 -0.00502 66 2S 0.00181 0.00438 -0.00297 -0.00066 -0.00386 67 8 O 1S -0.00004 -0.00040 0.00004 -0.00072 0.00025 68 2S -0.00014 0.00051 -0.00033 0.00166 -0.00083 69 2PX 0.00002 -0.00152 -0.00294 0.00183 -0.00053 70 2PY 0.00420 -0.00221 -0.00183 0.00110 0.00200 71 2PZ -0.00114 0.00148 0.00054 -0.00324 -0.00058 72 3S 0.00001 0.00371 0.00391 0.00694 -0.00185 73 3PX 0.00017 -0.00030 -0.00070 0.00206 -0.00040 74 3PY 0.00266 -0.00129 -0.00132 0.00051 0.00145 75 3PZ -0.00050 0.00128 0.00051 -0.00209 -0.00012 76 4XX 0.00002 -0.00021 -0.00053 -0.00050 0.00023 77 4YY 0.00016 -0.00026 -0.00009 -0.00001 0.00011 78 4ZZ -0.00017 0.00013 0.00004 -0.00025 -0.00017 79 4XY 0.00011 -0.00003 -0.00007 0.00033 -0.00008 80 4XZ -0.00006 0.00001 -0.00007 0.00007 0.00001 81 4YZ 0.00025 -0.00008 0.00000 0.00002 0.00009 82 9 H 1S 0.00084 -0.00005 -0.00001 -0.00187 0.00071 83 2S 0.00017 -0.00135 -0.00139 -0.00305 0.00102 84 10 C 1S -0.00083 -0.00008 -0.00181 0.00032 -0.00116 85 2S 0.00153 0.00000 0.00426 -0.00075 0.00240 86 2PX -0.00011 -0.00040 -0.00849 -0.00238 -0.00320 87 2PY 0.00011 0.00140 -0.00336 0.00236 -0.00351 88 2PZ -0.00032 0.00330 0.00165 0.00404 -0.00116 89 3S 0.00303 -0.00053 0.00318 -0.00183 0.00242 90 3PX -0.00114 0.00056 -0.00172 -0.00014 -0.00095 91 3PY -0.00062 -0.00001 0.00074 0.00137 0.00025 92 3PZ 0.00017 0.00175 0.00104 0.00179 -0.00083 93 4XX -0.00056 0.00038 0.00067 0.00110 -0.00006 94 4YY 0.00026 0.00001 -0.00053 -0.00048 -0.00016 95 4ZZ 0.00005 -0.00032 -0.00067 -0.00046 -0.00011 96 4XY -0.00012 -0.00009 0.00026 -0.00003 0.00026 97 4XZ -0.00012 -0.00061 -0.00047 -0.00054 0.00013 98 4YZ -0.00011 -0.00056 -0.00015 -0.00047 0.00030 99 11 O 1S 0.00018 0.00029 0.00004 0.00000 0.00001 100 2S -0.00018 -0.00026 -0.00036 0.00007 -0.00009 101 2PX -0.00052 0.00170 0.00515 0.00301 0.00046 102 2PY 0.00012 -0.00204 -0.00029 -0.00226 0.00190 103 2PZ 0.00099 -0.00402 -0.00355 -0.00504 0.00127 104 3S -0.00081 -0.00191 0.00030 0.00039 0.00057 105 3PX 0.00002 0.00191 0.00384 0.00226 0.00019 106 3PY 0.00028 -0.00166 -0.00005 -0.00216 0.00160 107 3PZ 0.00076 -0.00298 -0.00345 -0.00431 0.00079 108 4XX 0.00005 0.00000 -0.00007 -0.00008 0.00003 109 4YY 0.00003 0.00004 -0.00011 -0.00008 -0.00004 110 4ZZ -0.00001 0.00017 0.00010 0.00012 -0.00005 111 4XY -0.00003 0.00006 0.00009 0.00008 -0.00002 112 4XZ 0.00002 0.00005 0.00002 0.00001 0.00001 113 4YZ -0.00003 -0.00005 0.00002 -0.00001 0.00003 114 12 C 1S -0.00079 -0.00011 0.00011 0.00019 0.00016 115 2S 0.00089 -0.00033 -0.00050 -0.00032 -0.00023 116 2PX -0.00152 0.00177 -0.00121 0.00086 -0.00047 117 2PY -0.00148 -0.00071 0.00105 0.00039 0.00144 118 2PZ 0.00042 0.00020 -0.00186 -0.00062 -0.00108 119 3S 0.00093 0.00121 -0.00252 -0.00033 -0.00235 120 3PX -0.00031 0.00023 -0.00089 0.00017 0.00022 121 3PY -0.00100 -0.00092 0.00110 -0.00018 0.00151 122 3PZ 0.00023 0.00021 -0.00183 -0.00091 -0.00112 123 4XX -0.00011 0.00005 -0.00004 0.00005 -0.00002 124 4YY 0.00003 -0.00011 0.00000 -0.00014 0.00008 125 4ZZ 0.00006 0.00001 0.00011 0.00009 0.00003 126 4XY -0.00012 0.00014 0.00010 0.00012 -0.00001 127 4XZ -0.00003 0.00003 -0.00009 -0.00004 -0.00006 128 4YZ -0.00004 -0.00009 -0.00009 -0.00010 0.00001 129 13 H 1S -0.00111 0.00076 -0.00029 0.00053 0.00005 130 2S -0.00119 0.00097 0.00092 0.00083 0.00017 131 14 H 1S 0.00072 -0.00133 -0.00002 -0.00080 0.00047 132 2S 0.00111 -0.00184 0.00018 -0.00033 0.00117 133 15 H 1S 0.00039 0.00000 0.00107 0.00037 0.00022 134 2S 0.00013 -0.00011 0.00056 -0.00020 0.00010 31 32 33 34 35 31 3 C 1S 2.05262 32 2S -0.07650 0.37553 33 2PX -0.01679 0.03447 0.36566 34 2PY 0.00438 -0.00919 -0.02827 0.33823 35 2PZ -0.00063 0.00085 -0.00859 0.07704 0.40140 36 3S -0.11728 0.22696 0.07034 -0.05221 -0.04329 37 3PX -0.01154 0.01346 0.06973 0.00288 -0.02043 38 3PY 0.02206 -0.03276 -0.03131 0.12275 -0.04797 39 3PZ 0.03218 -0.05035 -0.08160 -0.03360 0.05846 40 4XX -0.01281 -0.01084 -0.01810 -0.00618 -0.01697 41 4YY -0.01125 -0.01571 0.00894 0.00645 -0.00881 42 4ZZ -0.01429 -0.00758 0.00339 -0.00541 0.01486 43 4XY 0.00078 -0.00207 -0.00035 0.00585 0.00713 44 4XZ -0.00044 0.00161 -0.01145 0.01031 0.00517 45 4YZ -0.00350 0.00941 0.00647 0.00927 0.00613 46 4 O 1S 0.01280 -0.01412 -0.01226 -0.02332 -0.04234 47 2S -0.02529 0.02870 0.02064 0.05443 0.09718 48 2PX 0.03047 -0.07490 0.11077 -0.01974 -0.12333 49 2PY 0.04903 -0.10665 -0.02054 0.14900 -0.29665 50 2PZ 0.08960 -0.19978 -0.12502 -0.29705 -0.19674 51 3S 0.00098 -0.05697 0.02890 -0.00475 -0.00212 52 3PX 0.02240 -0.04809 0.05387 0.00251 -0.05859 53 3PY 0.02326 -0.04725 -0.00545 0.09926 -0.16533 54 3PZ 0.04531 -0.09369 -0.07160 -0.16403 -0.08663 55 4XX 0.00230 -0.00301 -0.00913 -0.00098 0.00002 56 4YY 0.00035 0.00147 -0.00130 -0.01263 0.00808 57 4ZZ -0.00618 0.01445 0.00868 0.02114 0.00424 58 4XY -0.00213 0.00415 -0.00491 -0.00288 0.00819 59 4XZ -0.00360 0.00685 -0.00825 0.00667 0.00865 60 4YZ -0.00569 0.01141 0.00549 -0.00439 0.01579 61 5 H 1S 0.00966 -0.02641 -0.01823 0.03014 0.01789 62 2S 0.01603 -0.03611 -0.03499 0.03058 0.04339 63 6 H 1S 0.00929 -0.02484 -0.02165 0.01195 0.02962 64 2S 0.01529 -0.03473 -0.02336 0.03874 0.04297 65 7 H 1S -0.00022 0.00058 0.00022 0.00680 -0.00562 66 2S 0.00022 -0.00094 0.00167 -0.00251 -0.00179 67 8 O 1S 0.00684 -0.00558 0.03785 -0.00403 0.00987 68 2S -0.01351 0.01213 -0.08708 0.00700 -0.02688 69 2PX -0.07283 0.15533 -0.29460 0.04071 -0.12870 70 2PY 0.00036 0.00332 0.02653 0.10501 -0.05844 71 2PZ -0.03111 0.07396 -0.15119 -0.05391 0.00060 72 3S 0.01598 -0.06198 -0.06968 0.03651 0.03128 73 3PX -0.03459 0.06982 -0.16869 0.02856 -0.06443 74 3PY -0.00498 0.01062 0.01537 0.05914 -0.03519 75 3PZ -0.02358 0.04925 -0.08581 -0.03082 0.00132 76 4XX -0.00659 0.01169 -0.00019 -0.00153 -0.00877 77 4YY 0.00211 -0.00286 0.00544 0.00265 -0.00337 78 4ZZ -0.00125 0.00332 -0.00713 -0.00481 0.00485 79 4XY -0.00118 0.00293 -0.00653 0.00990 -0.00162 80 4XZ -0.00635 0.01194 -0.01555 0.00261 0.00155 81 4YZ -0.00077 0.00108 -0.00117 0.00578 -0.00210 82 9 H 1S 0.00879 -0.01777 0.04154 -0.00975 0.00261 83 2S 0.00261 -0.00291 0.04925 -0.02651 -0.02030 84 10 C 1S -0.00037 0.00067 0.00119 0.00078 -0.00120 85 2S -0.00022 0.00114 -0.00329 -0.00170 0.00359 86 2PX -0.00392 0.00804 0.01537 -0.00607 -0.01191 87 2PY 0.00297 -0.00713 -0.00853 0.00952 0.00544 88 2PZ 0.00568 -0.01401 -0.01572 0.01484 0.01408 89 3S 0.00221 -0.00646 0.00155 -0.00906 -0.00624 90 3PX -0.00464 0.01003 0.00640 -0.00658 -0.00087 91 3PY -0.00123 0.00291 -0.00963 0.00964 0.00858 92 3PZ 0.00472 -0.01100 -0.00644 0.00516 -0.00342 93 4XX 0.00103 -0.00251 -0.00318 0.00254 0.00242 94 4YY -0.00073 0.00176 0.00178 -0.00133 -0.00133 95 4ZZ -0.00094 0.00208 0.00154 -0.00125 -0.00140 96 4XY -0.00005 0.00041 0.00035 -0.00069 -0.00081 97 4XZ -0.00072 0.00159 0.00139 -0.00192 -0.00143 98 4YZ -0.00066 0.00156 0.00172 -0.00158 -0.00132 99 11 O 1S -0.00011 0.00025 0.00042 -0.00036 -0.00049 100 2S 0.00024 -0.00085 -0.00030 -0.00065 -0.00031 101 2PX 0.00449 -0.01005 -0.01150 0.00788 0.00942 102 2PY -0.00512 0.01060 0.00879 -0.01135 -0.01103 103 2PZ -0.00859 0.02063 0.01829 -0.01698 -0.01932 104 3S 0.00058 0.00016 -0.00555 0.00786 0.00849 105 3PX 0.00429 -0.01012 -0.00827 0.00490 0.00455 106 3PY -0.00390 0.00825 0.00818 -0.01038 -0.00887 107 3PZ -0.00797 0.01849 0.01687 -0.01604 -0.01577 108 4XX -0.00016 0.00029 0.00033 -0.00050 -0.00025 109 4YY -0.00016 0.00023 0.00056 -0.00088 -0.00092 110 4ZZ 0.00033 -0.00083 -0.00014 -0.00009 -0.00021 111 4XY 0.00015 -0.00029 -0.00023 0.00033 0.00027 112 4XZ 0.00015 -0.00031 0.00000 0.00021 0.00021 113 4YZ -0.00005 0.00015 0.00007 -0.00005 0.00006 114 12 C 1S 0.00011 0.00043 0.00095 0.00177 -0.00144 115 2S 0.00003 -0.00014 -0.00186 -0.00323 0.00139 116 2PX -0.00017 0.00338 0.00677 0.00915 -0.00717 117 2PY 0.00043 -0.00150 -0.00232 -0.00315 0.00312 118 2PZ -0.00033 0.00088 -0.00199 -0.00173 0.00209 119 3S -0.00177 0.00251 -0.00272 -0.01389 0.01298 120 3PX 0.00138 -0.00083 0.00425 0.00513 -0.01165 121 3PY -0.00249 0.00489 -0.00529 -0.00891 0.01242 122 3PZ -0.00068 0.00113 0.00143 -0.00516 0.00259 123 4XX 0.00000 0.00006 0.00004 0.00009 -0.00014 124 4YY -0.00007 0.00038 0.00028 -0.00067 -0.00053 125 4ZZ 0.00017 -0.00030 -0.00034 0.00034 0.00010 126 4XY 0.00003 -0.00001 -0.00003 0.00086 -0.00017 127 4XZ 0.00001 0.00005 0.00014 0.00004 -0.00029 128 4YZ -0.00019 0.00035 0.00019 -0.00065 -0.00009 129 13 H 1S 0.00017 0.00102 0.00167 0.00338 -0.00163 130 2S 0.00113 -0.00153 0.00116 0.00723 -0.00147 131 14 H 1S -0.00095 -0.00005 -0.00239 -0.00639 0.00289 132 2S 0.00395 -0.00863 0.00706 0.00946 -0.02263 133 15 H 1S 0.00080 -0.00218 -0.00141 0.00075 0.00153 134 2S 0.00001 -0.00082 -0.00047 -0.00182 -0.00028 36 37 38 39 40 36 3S 0.19167 37 3PX 0.01843 0.06019 38 3PY -0.03950 -0.01239 0.07546 39 3PZ -0.05452 -0.02126 -0.00476 0.06040 40 4XX -0.00740 0.00467 0.00139 0.00545 0.00447 41 4YY -0.00745 -0.00320 0.00689 -0.00309 -0.00044 42 4ZZ -0.00512 -0.00361 -0.00527 0.00182 -0.00201 43 4XY -0.00284 0.00345 -0.00213 -0.00175 0.00062 44 4XZ -0.00339 0.01023 -0.00107 -0.00086 0.00164 45 4YZ 0.00222 -0.00396 0.00211 -0.00441 -0.00179 46 4 O 1S 0.02070 0.00183 0.00334 0.00426 0.00570 47 2S -0.06103 -0.00847 -0.01516 -0.02307 -0.01254 48 2PX -0.02969 0.18638 -0.03009 -0.03213 0.03216 49 2PY -0.07767 -0.05003 0.14250 -0.06386 0.00793 50 2PZ -0.10563 -0.04688 -0.05450 0.06636 0.01547 51 3S -0.10781 -0.00986 -0.02427 -0.04028 -0.00897 52 3PX -0.02577 0.11976 -0.01601 -0.01321 0.02152 53 3PY -0.03936 -0.03347 0.08685 -0.04098 0.00351 54 3PZ -0.05180 -0.02925 -0.03305 0.04202 0.00652 55 4XX -0.00207 -0.00471 0.00199 0.00385 0.00015 56 4YY 0.00266 0.00148 -0.00678 0.00451 0.00017 57 4ZZ 0.00882 0.00421 0.00609 -0.00574 -0.00051 58 4XY 0.00210 -0.00349 -0.00250 0.00205 -0.00066 59 4XZ 0.00227 -0.00691 0.00231 0.00115 -0.00121 60 4YZ 0.00771 0.00300 -0.00655 0.00122 -0.00074 61 5 H 1S -0.03888 -0.00925 0.00714 0.01899 0.00126 62 2S -0.04227 -0.00368 0.00381 0.02575 0.00118 63 6 H 1S -0.04424 -0.00580 0.01227 0.00991 -0.00312 64 2S -0.04663 0.00337 0.01480 0.00836 -0.00124 65 7 H 1S 0.00405 -0.00124 0.00598 -0.00011 -0.00096 66 2S 0.00036 0.00229 -0.00118 0.00300 -0.00036 67 8 O 1S 0.01874 -0.01641 0.00630 0.00152 -0.00811 68 2S -0.05061 0.04130 -0.01047 0.00357 0.01813 69 2PX 0.07688 -0.00284 0.02867 0.00580 0.01525 70 2PY 0.00811 0.03365 0.08314 0.00722 -0.00301 71 2PZ 0.02704 -0.01470 0.00263 0.08350 0.02827 72 3S -0.11249 0.08955 -0.02469 0.00712 0.02252 73 3PX 0.02847 0.00762 0.01937 0.01217 0.01058 74 3PY 0.01320 0.02683 0.04694 0.00369 -0.00292 75 3PZ 0.01959 0.00093 -0.00156 0.04915 0.01939 76 4XX 0.00767 -0.00077 0.00008 -0.00361 -0.00033 77 4YY -0.00059 -0.00045 0.00322 -0.00095 -0.00067 78 4ZZ 0.00099 -0.00384 -0.00081 0.00562 0.00103 79 4XY 0.00138 -0.00045 0.00442 -0.00092 -0.00020 80 4XZ 0.00605 -0.00215 0.00025 0.00136 0.00028 81 4YZ -0.00055 0.00142 0.00462 0.00185 0.00057 82 9 H 1S -0.01755 0.01064 0.01303 0.02437 0.00625 83 2S 0.01010 -0.01541 0.00540 0.00070 -0.00334 84 10 C 1S -0.00163 0.00231 -0.00019 0.00249 -0.00018 85 2S 0.00160 -0.00621 0.00161 -0.00074 -0.00104 86 2PX 0.01946 0.00560 -0.00548 -0.01633 0.00111 87 2PY -0.00587 -0.00120 0.00644 0.00578 0.00135 88 2PZ -0.01458 -0.00246 0.00929 0.00958 0.00191 89 3S -0.00275 0.01510 -0.00534 -0.00237 0.00171 90 3PX 0.00717 -0.00472 -0.00090 0.00072 -0.00159 91 3PY 0.00269 -0.00640 0.00524 0.00228 -0.00052 92 3PZ -0.01118 0.00465 0.00291 0.00401 0.00192 93 4XX -0.00700 -0.00085 0.00334 0.00508 0.00041 94 4YY 0.00317 0.00015 -0.00119 -0.00150 -0.00039 95 4ZZ 0.00465 -0.00018 -0.00195 -0.00324 -0.00015 96 4XY 0.00139 0.00036 -0.00108 -0.00107 -0.00019 97 4XZ 0.00518 0.00005 -0.00228 -0.00357 -0.00003 98 4YZ 0.00414 0.00090 -0.00203 -0.00271 -0.00017 99 11 O 1S 0.00008 0.00024 -0.00039 -0.00008 -0.00012 100 2S 0.00088 0.00106 0.00023 -0.00024 0.00068 101 2PX -0.03723 0.00237 0.01344 0.02990 -0.00083 102 2PY 0.03822 0.00634 -0.01322 -0.02264 -0.00196 103 2PZ 0.05241 0.00209 -0.02451 -0.03420 -0.00252 104 3S -0.00012 -0.00724 0.00324 0.00131 -0.00072 105 3PX -0.02870 0.00525 0.00965 0.02150 0.00031 106 3PY 0.02851 0.00522 -0.01116 -0.01715 -0.00168 107 3PZ 0.04329 0.00203 -0.01987 -0.02767 -0.00200 108 4XX 0.00159 0.00001 -0.00073 -0.00125 0.00006 109 4YY 0.00079 0.00079 -0.00059 -0.00041 0.00004 110 4ZZ -0.00224 0.00073 0.00068 0.00133 0.00019 111 4XY -0.00166 -0.00019 0.00054 0.00102 0.00004 112 4XZ -0.00058 -0.00012 0.00037 0.00013 0.00005 113 4YZ -0.00021 -0.00020 0.00001 0.00014 0.00001 114 12 C 1S -0.00465 0.00066 -0.00010 0.00032 0.00011 115 2S 0.00315 -0.00454 0.00040 -0.00044 -0.00034 116 2PX -0.01364 0.00895 -0.00288 -0.00261 0.00063 117 2PY 0.00078 0.00295 -0.00028 0.00504 -0.00015 118 2PZ 0.00486 0.00151 0.00353 0.00894 -0.00062 119 3S 0.00364 -0.00971 -0.00459 0.00581 -0.00176 120 3PX -0.00734 0.00742 -0.00086 -0.00470 0.00117 121 3PY 0.00678 -0.00228 -0.00461 0.00417 -0.00126 122 3PZ 0.00623 0.00211 -0.00300 0.00209 -0.00030 123 4XX -0.00020 0.00021 0.00029 0.00056 0.00002 124 4YY 0.00060 -0.00009 -0.00028 -0.00028 -0.00007 125 4ZZ -0.00012 -0.00035 0.00008 -0.00046 0.00005 126 4XY -0.00120 0.00027 0.00004 0.00016 0.00006 127 4XZ 0.00005 0.00005 -0.00037 -0.00059 0.00002 128 4YZ 0.00077 -0.00005 -0.00045 -0.00034 -0.00004 129 13 H 1S -0.00692 0.00417 -0.00095 0.00165 0.00018 130 2S -0.01000 0.00487 0.00146 0.00329 0.00038 131 14 H 1S 0.01132 -0.00297 0.00252 0.00326 -0.00055 132 2S 0.00027 0.00676 0.01078 -0.00527 0.00185 133 15 H 1S -0.00157 -0.00367 -0.00162 -0.00555 0.00035 134 2S 0.00338 -0.00003 -0.00545 -0.00789 0.00077 41 42 43 44 45 41 4YY 0.00277 42 4ZZ -0.00047 0.00336 43 4XY -0.00010 -0.00077 0.00240 44 4XZ -0.00181 -0.00035 0.00146 0.00490 45 4YZ 0.00092 -0.00001 0.00069 -0.00096 0.00223 46 4 O 1S 0.00081 -0.00863 -0.00339 -0.00481 -0.00833 47 2S -0.00316 0.01564 0.00679 0.00989 0.01591 48 2PX -0.00774 -0.01834 0.01887 0.03896 -0.01628 49 2PY 0.03011 -0.02104 0.00415 -0.01621 0.01524 50 2PZ -0.00136 0.01519 -0.01508 -0.00884 -0.01703 51 3S 0.00205 0.01880 0.00817 0.00974 0.01601 52 3PX -0.00590 -0.01243 0.01322 0.02686 -0.01051 53 3PY 0.01893 -0.01406 0.00373 -0.01111 0.01159 54 3PZ -0.00288 0.01077 -0.01028 -0.00514 -0.00969 55 4XX 0.00013 0.00006 -0.00060 -0.00084 -0.00026 56 4YY -0.00121 0.00076 -0.00048 0.00033 -0.00109 57 4ZZ 0.00029 -0.00165 0.00083 0.00051 0.00094 58 4XY -0.00050 0.00072 -0.00030 -0.00037 0.00013 59 4XZ 0.00002 0.00045 -0.00046 -0.00091 0.00078 60 4YZ -0.00132 0.00059 0.00001 0.00057 -0.00024 61 5 H 1S -0.00568 0.00823 0.00229 -0.00333 -0.00052 62 2S -0.00662 0.00790 0.00216 0.00154 -0.00287 63 6 H 1S 0.00714 -0.00048 -0.00105 0.00314 0.00543 64 2S 0.00583 -0.00256 0.00333 0.00614 0.00442 65 7 H 1S -0.00057 0.00167 0.00083 -0.00064 -0.00005 66 2S -0.00174 0.00196 0.00059 -0.00010 -0.00094 67 8 O 1S 0.00436 0.00190 -0.00197 -0.00878 0.00158 68 2S -0.00920 -0.00390 0.00407 0.01874 -0.00322 69 2PX -0.01895 -0.00739 -0.00051 0.02868 -0.00954 70 2PY -0.00332 0.00781 -0.03185 0.00197 -0.01611 71 2PZ -0.00357 -0.02726 0.00535 -0.01007 -0.00140 72 3S -0.01288 -0.00159 0.01322 0.03620 -0.00740 73 3PX -0.01154 -0.00398 -0.00116 0.01852 -0.00770 74 3PY -0.00442 0.00731 -0.02192 0.00394 -0.01217 75 3PZ -0.00244 -0.01926 0.00636 -0.00433 -0.00055 76 4XX -0.00023 -0.00009 -0.00039 -0.00016 0.00036 77 4YY 0.00048 0.00054 -0.00131 -0.00072 -0.00025 78 4ZZ 0.00005 -0.00115 0.00018 -0.00155 0.00031 79 4XY -0.00026 0.00001 -0.00024 0.00082 -0.00018 80 4XZ -0.00103 -0.00039 0.00025 0.00105 -0.00002 81 4YZ -0.00004 -0.00040 -0.00121 -0.00021 -0.00054 82 9 H 1S 0.00284 -0.00467 -0.00763 -0.01002 -0.00229 83 2S 0.00514 0.00018 -0.00640 -0.01310 0.00171 84 10 C 1S -0.00020 -0.00006 -0.00014 -0.00035 -0.00010 85 2S 0.00087 0.00047 -0.00025 -0.00048 0.00082 86 2PX -0.00117 -0.00080 -0.00032 -0.00074 -0.00113 87 2PY -0.00074 0.00020 0.00000 0.00025 -0.00061 88 2PZ -0.00071 0.00002 0.00014 0.00094 -0.00028 89 3S -0.00036 -0.00082 0.00110 0.00457 -0.00117 90 3PX -0.00043 0.00128 -0.00121 -0.00245 0.00016 91 3PY 0.00040 -0.00009 -0.00020 -0.00116 0.00086 92 3PZ -0.00052 -0.00013 0.00089 0.00185 -0.00054 93 4XX -0.00007 -0.00010 -0.00011 0.00010 -0.00007 94 4YY -0.00001 0.00021 0.00001 -0.00021 0.00003 95 4ZZ 0.00000 0.00001 -0.00009 -0.00022 0.00002 96 4XY 0.00006 0.00017 0.00006 -0.00002 0.00011 97 4XZ -0.00003 0.00000 -0.00003 -0.00012 -0.00004 98 4YZ 0.00003 0.00003 0.00007 -0.00003 0.00005 99 11 O 1S -0.00001 0.00005 0.00002 0.00005 0.00002 100 2S -0.00024 -0.00013 0.00000 0.00025 -0.00029 101 2PX 0.00036 0.00076 0.00057 0.00095 0.00049 102 2PY 0.00025 0.00136 0.00049 -0.00092 0.00105 103 2PZ 0.00081 0.00071 0.00000 -0.00159 0.00088 104 3S 0.00108 -0.00041 -0.00017 -0.00131 0.00092 105 3PX -0.00016 0.00037 0.00072 0.00165 -0.00011 106 3PY 0.00024 0.00107 0.00039 -0.00062 0.00075 107 3PZ 0.00033 0.00067 -0.00027 -0.00145 0.00046 108 4XX -0.00005 0.00001 -0.00002 0.00003 -0.00004 109 4YY -0.00009 0.00005 0.00004 0.00010 -0.00007 110 4ZZ -0.00009 -0.00006 0.00005 0.00021 -0.00012 111 4XY 0.00001 -0.00005 -0.00002 0.00002 -0.00002 112 4XZ 0.00001 -0.00004 0.00000 0.00001 -0.00001 113 4YZ 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 114 12 C 1S 0.00016 -0.00013 0.00011 0.00013 0.00006 115 2S 0.00019 -0.00002 -0.00018 -0.00028 -0.00008 116 2PX 0.00003 -0.00029 -0.00025 0.00040 0.00058 117 2PY -0.00031 0.00025 0.00007 -0.00006 -0.00006 118 2PZ -0.00071 0.00126 0.00019 -0.00091 -0.00033 119 3S -0.00138 0.00253 -0.00212 -0.00108 -0.00140 120 3PX 0.00053 -0.00116 0.00036 0.00099 0.00033 121 3PY -0.00065 0.00116 -0.00121 -0.00059 -0.00028 122 3PZ -0.00091 0.00108 0.00021 -0.00028 -0.00056 123 4XX -0.00005 0.00001 0.00000 -0.00006 -0.00001 124 4YY 0.00005 0.00003 -0.00002 -0.00008 0.00004 125 4ZZ 0.00006 -0.00008 0.00000 0.00005 0.00003 126 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00004 127 4XZ -0.00001 0.00001 -0.00001 -0.00001 0.00001 128 4YZ -0.00003 0.00001 -0.00002 -0.00003 -0.00003 129 13 H 1S -0.00015 0.00007 -0.00013 0.00003 0.00023 130 2S -0.00002 -0.00006 0.00048 0.00017 0.00046 131 14 H 1S -0.00019 0.00020 0.00024 -0.00043 -0.00042 132 2S 0.00193 -0.00305 0.00269 0.00100 0.00090 133 15 H 1S 0.00035 -0.00064 -0.00006 0.00063 0.00004 134 2S -0.00008 -0.00056 0.00045 0.00082 -0.00009 46 47 48 49 50 46 4 O 1S 2.07874 47 2S -0.18174 0.50199 48 2PX -0.01249 0.02561 0.77411 49 2PY -0.02004 0.03609 -0.06216 0.61407 50 2PZ -0.03686 0.07324 -0.01811 0.01209 0.60246 51 3S -0.24418 0.59084 0.08088 0.14178 0.23387 52 3PX -0.00961 0.01934 0.50795 -0.05119 -0.02962 53 3PY -0.01679 0.02906 -0.05311 0.38303 -0.02451 54 3PZ -0.03003 0.05673 -0.03413 -0.02890 0.33624 55 4XX -0.01171 -0.01040 -0.01607 0.00157 0.00487 56 4YY -0.01244 -0.00845 0.00234 -0.02584 0.00762 57 4ZZ -0.01100 -0.01027 0.00523 0.00646 -0.04012 58 4XY -0.00014 0.00077 -0.01510 -0.00935 0.00126 59 4XZ 0.00066 -0.00058 -0.02950 0.00088 -0.00766 60 4YZ 0.00150 -0.00183 0.00211 -0.02761 -0.01059 61 5 H 1S -0.00131 0.00517 -0.00234 -0.04162 0.00950 62 2S -0.00125 0.00551 0.00261 -0.07075 0.01232 63 6 H 1S -0.00234 0.00653 0.02031 0.01472 -0.03515 64 2S -0.00189 0.00585 0.04311 0.02359 -0.06561 65 7 H 1S 0.00054 -0.00084 -0.00433 0.00066 -0.00101 66 2S -0.00056 0.00156 0.00727 -0.01658 0.00938 67 8 O 1S -0.00042 0.00058 -0.02629 0.00792 0.00105 68 2S 0.00043 0.00189 0.05091 -0.00949 0.00554 69 2PX 0.00590 -0.01030 0.09069 -0.03680 0.05213 70 2PY 0.00747 -0.01294 0.01158 -0.11328 0.08581 71 2PZ 0.01417 -0.02960 0.12664 0.06729 -0.00440 72 3S -0.00288 0.00728 0.22148 -0.09160 -0.03937 73 3PX -0.00011 0.00079 0.09072 -0.04216 0.04106 74 3PY 0.00538 -0.00791 0.01715 -0.11332 0.06801 75 3PZ 0.00883 -0.01692 0.12852 0.04470 -0.02571 76 4XX -0.00074 0.00166 -0.00769 0.00451 0.00040 77 4YY -0.00024 0.00069 -0.00605 0.00131 0.00536 78 4ZZ -0.00004 0.00025 -0.00403 0.00400 0.00067 79 4XY -0.00026 0.00060 0.00041 0.00067 -0.00427 80 4XZ -0.00044 0.00097 -0.00174 -0.00501 -0.00396 81 4YZ 0.00052 -0.00093 0.00203 -0.00030 0.00078 82 9 H 1S 0.00404 -0.00839 0.00969 0.01169 0.02339 83 2S -0.00344 0.00582 -0.07012 0.04289 0.03969 84 10 C 1S -0.00001 0.00008 -0.00037 -0.00007 0.00095 85 2S 0.00154 -0.00326 -0.01660 0.00238 -0.00282 86 2PX -0.00142 0.00243 0.00899 0.00072 0.00654 87 2PY 0.00083 -0.00144 -0.00391 -0.00118 0.00074 88 2PZ 0.00114 -0.00185 -0.00152 -0.00206 -0.00464 89 3S -0.00712 0.01406 0.06856 -0.01373 0.00875 90 3PX 0.00383 -0.00713 -0.03157 -0.00644 0.00364 91 3PY 0.00269 -0.00474 -0.02624 0.00662 -0.01115 92 3PZ -0.00256 0.00481 0.02771 0.00099 0.00427 93 4XX 0.00037 -0.00038 -0.00141 0.00043 -0.00028 94 4YY 0.00018 -0.00037 -0.00154 -0.00086 0.00043 95 4ZZ 0.00020 -0.00050 -0.00182 0.00015 0.00027 96 4XY -0.00019 0.00022 0.00010 -0.00004 0.00019 97 4XZ -0.00014 0.00005 -0.00035 -0.00037 0.00121 98 4YZ -0.00012 0.00019 0.00127 -0.00048 -0.00001 99 11 O 1S -0.00014 0.00018 0.00130 -0.00052 0.00015 100 2S -0.00035 0.00104 0.00342 -0.00095 0.00208 101 2PX 0.00005 0.00165 0.00447 -0.00360 -0.00464 102 2PY -0.00026 -0.00098 -0.00195 -0.00209 0.00045 103 2PZ -0.00033 -0.00163 -0.00532 0.00230 0.00326 104 3S 0.00276 -0.00528 -0.02984 0.01151 -0.01087 105 3PX -0.00172 0.00465 0.02023 -0.00523 0.00002 106 3PY -0.00043 -0.00034 0.00055 -0.00282 0.00131 107 3PZ 0.00005 -0.00161 -0.00508 -0.00171 0.00457 108 4XX -0.00004 0.00003 0.00057 -0.00056 0.00042 109 4YY -0.00030 0.00057 0.00256 -0.00099 0.00101 110 4ZZ -0.00041 0.00088 0.00353 -0.00059 0.00083 111 4XY -0.00002 0.00010 0.00013 0.00019 -0.00003 112 4XZ -0.00001 0.00001 -0.00007 0.00033 -0.00014 113 4YZ 0.00004 -0.00004 -0.00026 0.00012 -0.00002 114 12 C 1S -0.00055 0.00128 0.00432 0.00188 -0.00169 115 2S 0.00036 -0.00124 -0.00794 -0.00008 0.00334 116 2PX -0.00233 0.00534 0.01470 0.00962 -0.00915 117 2PY 0.00034 -0.00047 -0.00102 -0.00598 0.00286 118 2PZ 0.00188 -0.00290 -0.01208 -0.00948 0.00551 119 3S 0.00616 -0.01263 -0.03872 -0.03313 0.01684 120 3PX -0.00449 0.00869 0.02409 0.01652 -0.00265 121 3PY 0.00297 -0.00582 -0.02245 -0.02151 0.00505 122 3PZ 0.00113 -0.00198 -0.00156 -0.01400 0.00540 123 4XX 0.00000 -0.00005 -0.00020 -0.00005 0.00017 124 4YY -0.00011 0.00011 -0.00073 0.00038 0.00050 125 4ZZ -0.00010 0.00009 0.00016 0.00086 -0.00038 126 4XY -0.00007 0.00021 0.00063 0.00056 -0.00067 127 4XZ -0.00019 0.00027 0.00018 0.00028 0.00012 128 4YZ 0.00002 -0.00008 -0.00023 -0.00054 0.00046 129 13 H 1S -0.00072 0.00181 0.00394 0.00190 -0.00286 130 2S -0.00072 0.00202 0.00933 0.00531 -0.00718 131 14 H 1S 0.00206 -0.00421 -0.00854 -0.00714 0.00540 132 2S -0.00653 0.01300 0.04167 0.04349 -0.00693 133 15 H 1S -0.00079 0.00087 0.00439 0.00336 -0.00213 134 2S -0.00128 0.00163 0.01457 -0.00034 -0.00135 51 52 53 54 55 51 3S 0.77151 52 3PX 0.04555 0.33663 53 3PY 0.08587 -0.04017 0.24275 54 3PZ 0.13598 -0.03113 -0.03546 0.19325 55 4XX -0.01247 -0.01024 0.00079 0.00297 0.00085 56 4YY -0.01178 0.00171 -0.01655 0.00548 0.00030 57 4ZZ -0.02049 0.00431 0.00586 -0.02285 -0.00017 58 4XY -0.00170 -0.00960 -0.00545 0.00177 0.00030 59 4XZ -0.00553 -0.01872 0.00148 -0.00316 0.00060 60 4YZ -0.00922 0.00194 -0.01638 -0.00424 -0.00021 61 5 H 1S -0.00111 0.00317 -0.03085 0.00935 0.00097 62 2S -0.00670 0.00752 -0.04937 0.01287 0.00117 63 6 H 1S 0.00731 0.01941 0.01055 -0.02537 -0.00035 64 2S 0.00142 0.03534 0.01777 -0.04385 -0.00074 65 7 H 1S -0.00479 -0.00185 -0.00070 0.00152 0.00035 66 2S -0.00025 0.00513 -0.01178 0.00731 0.00001 67 8 O 1S -0.00838 -0.01521 0.00655 0.00415 0.00014 68 2S 0.01711 0.02744 -0.00833 -0.00318 0.00027 69 2PX -0.02517 0.07312 -0.03783 0.03433 0.00185 70 2PY -0.06312 0.00606 -0.09357 0.08306 0.00176 71 2PZ -0.08503 0.10349 0.06059 -0.00399 0.00234 72 3S 0.02898 0.14232 -0.06408 -0.03477 -0.00324 73 3PX -0.01002 0.06877 -0.03673 0.02783 0.00066 74 3PY -0.04152 0.00994 -0.08805 0.06330 0.00084 75 3PZ -0.05190 0.09824 0.04094 -0.01809 0.00023 76 4XX 0.00246 -0.00578 0.00287 0.00045 0.00000 77 4YY 0.00098 -0.00453 0.00004 0.00401 0.00010 78 4ZZ -0.00308 -0.00152 0.00406 0.00061 0.00029 79 4XY -0.00151 0.00098 -0.00018 -0.00178 0.00005 80 4XZ -0.00274 0.00017 -0.00290 -0.00157 0.00014 81 4YZ -0.00449 0.00162 -0.00055 0.00176 0.00013 82 9 H 1S -0.02713 0.00510 0.01058 0.01968 0.00090 83 2S 0.00958 -0.05055 0.02904 0.02593 0.00105 84 10 C 1S -0.00096 -0.00005 0.00033 0.00057 -0.00022 85 2S -0.00434 -0.01057 0.00173 -0.00134 0.00077 86 2PX 0.00926 0.00147 -0.00124 0.00396 -0.00110 87 2PY -0.00645 -0.00087 -0.00082 0.00246 0.00066 88 2PZ -0.00848 0.00184 -0.00195 -0.00063 0.00100 89 3S 0.02217 0.04530 -0.01025 0.00348 -0.00140 90 3PX -0.01137 -0.02181 -0.00398 0.00374 0.00053 91 3PY -0.01142 -0.01569 0.00522 -0.00516 0.00087 92 3PZ 0.00750 0.01965 -0.00047 0.00192 -0.00016 93 4XX -0.00299 -0.00018 0.00030 0.00019 0.00026 94 4YY -0.00005 -0.00130 -0.00049 0.00031 -0.00006 95 4ZZ 0.00098 -0.00169 0.00007 0.00000 -0.00011 96 4XY 0.00120 -0.00002 -0.00009 -0.00012 -0.00004 97 4XZ 0.00187 -0.00081 -0.00031 0.00055 -0.00013 98 4YZ 0.00151 0.00043 -0.00029 -0.00025 -0.00016 99 11 O 1S 0.00072 0.00100 -0.00035 -0.00003 -0.00007 100 2S 0.00031 0.00181 -0.00091 0.00171 0.00006 101 2PX -0.01264 0.00756 -0.00120 -0.00209 0.00073 102 2PY 0.00920 -0.00351 -0.00231 -0.00056 -0.00063 103 2PZ 0.01631 -0.00774 0.00228 -0.00057 -0.00126 104 3S -0.01060 -0.01932 0.00893 -0.00601 0.00075 105 3PX -0.00389 0.01667 -0.00327 0.00037 0.00026 106 3PY 0.00804 -0.00151 -0.00248 -0.00013 -0.00060 107 3PZ 0.01218 -0.00726 -0.00076 0.00113 -0.00104 108 4XX 0.00073 0.00023 -0.00045 0.00024 -0.00003 109 4YY 0.00108 0.00162 -0.00073 0.00056 -0.00007 110 4ZZ 0.00066 0.00243 -0.00050 0.00049 -0.00004 111 4XY -0.00031 0.00018 0.00017 -0.00002 0.00002 112 4XZ -0.00009 -0.00008 0.00016 -0.00007 0.00001 113 4YZ -0.00012 -0.00018 0.00013 -0.00002 0.00000 114 12 C 1S 0.00229 0.00257 0.00078 -0.00153 -0.00011 115 2S -0.00103 -0.00481 0.00032 0.00223 0.00012 116 2PX 0.01226 0.00773 0.00510 -0.00840 -0.00084 117 2PY -0.00472 -0.00038 -0.00314 0.00260 0.00019 118 2PZ -0.01483 -0.00726 -0.00441 0.00704 0.00111 119 3S -0.01886 -0.02553 -0.02115 0.01311 0.00098 120 3PX 0.01735 0.01441 0.00972 -0.00444 -0.00089 121 3PY -0.01208 -0.01464 -0.01309 0.00505 0.00060 122 3PZ -0.00633 -0.00118 -0.00835 0.00503 0.00030 123 4XX -0.00054 -0.00012 0.00001 0.00021 0.00003 124 4YY 0.00033 -0.00059 0.00028 0.00026 0.00001 125 4ZZ 0.00061 0.00015 0.00048 -0.00036 -0.00002 126 4XY 0.00047 0.00042 0.00031 -0.00055 -0.00002 127 4XZ 0.00093 0.00000 0.00008 -0.00008 -0.00005 128 4YZ 0.00011 -0.00023 -0.00035 0.00025 -0.00003 129 13 H 1S 0.00285 0.00201 0.00116 -0.00260 -0.00023 130 2S 0.00188 0.00629 0.00341 -0.00529 -0.00020 131 14 H 1S -0.01175 -0.00455 -0.00328 0.00580 0.00059 132 2S 0.01855 0.02774 0.02846 -0.00638 -0.00085 133 15 H 1S 0.00780 0.00305 0.00115 -0.00315 -0.00056 134 2S 0.00987 0.00937 -0.00127 -0.00293 -0.00079 56 57 58 59 60 56 4YY 0.00147 57 4ZZ -0.00061 0.00308 58 4XY 0.00039 -0.00033 0.00054 59 4XZ -0.00017 0.00034 0.00064 0.00136 60 4YZ 0.00103 0.00038 0.00042 0.00008 0.00149 61 5 H 1S 0.00119 -0.00106 0.00075 0.00002 0.00041 62 2S 0.00251 -0.00180 0.00114 0.00028 0.00152 63 6 H 1S -0.00072 0.00089 -0.00067 0.00005 -0.00074 64 2S -0.00168 0.00309 -0.00119 -0.00028 -0.00080 65 7 H 1S 0.00022 0.00013 -0.00023 0.00001 -0.00031 66 2S 0.00084 -0.00061 0.00003 -0.00044 0.00037 67 8 O 1S -0.00009 -0.00013 -0.00010 0.00000 0.00003 68 2S 0.00053 0.00009 0.00023 -0.00004 -0.00078 69 2PX 0.00166 -0.00024 0.00124 0.00224 -0.00102 70 2PY 0.00518 -0.00163 -0.00137 -0.00080 0.00221 71 2PZ 0.00010 0.00320 -0.00155 -0.00291 -0.00045 72 3S 0.00285 0.00152 -0.00205 -0.00564 0.00199 73 3PX 0.00193 -0.00086 0.00008 -0.00024 -0.00007 74 3PY 0.00502 -0.00214 -0.00045 -0.00082 0.00284 75 3PZ -0.00032 0.00365 -0.00193 -0.00343 0.00006 76 4XX -0.00023 0.00014 0.00011 0.00032 -0.00010 77 4YY -0.00003 -0.00024 -0.00005 0.00006 -0.00016 78 4ZZ 0.00000 -0.00003 0.00015 0.00018 0.00001 79 4XY -0.00018 0.00041 -0.00003 0.00023 -0.00009 80 4XZ 0.00013 0.00026 0.00029 0.00046 0.00027 81 4YZ 0.00006 0.00021 -0.00013 -0.00003 -0.00001 82 9 H 1S 0.00079 -0.00017 -0.00118 -0.00170 0.00004 83 2S -0.00094 -0.00200 0.00013 0.00080 -0.00147 84 10 C 1S -0.00017 0.00000 -0.00001 0.00002 0.00003 85 2S 0.00002 -0.00008 0.00025 0.00052 -0.00009 86 2PX 0.00018 0.00019 0.00012 -0.00019 0.00022 87 2PY -0.00007 -0.00019 0.00003 0.00017 -0.00023 88 2PZ -0.00003 -0.00020 -0.00013 0.00032 -0.00019 89 3S 0.00059 -0.00060 -0.00105 -0.00258 0.00034 90 3PX 0.00048 -0.00019 0.00065 0.00098 0.00040 91 3PY -0.00042 0.00048 0.00036 0.00115 -0.00015 92 3PZ -0.00017 -0.00037 -0.00070 -0.00105 -0.00038 93 4XX 0.00004 0.00002 -0.00005 0.00007 -0.00005 94 4YY 0.00004 -0.00001 0.00007 0.00002 0.00003 95 4ZZ -0.00006 -0.00002 0.00006 0.00007 0.00003 96 4XY -0.00003 -0.00006 -0.00003 -0.00002 0.00000 97 4XZ 0.00000 -0.00007 0.00008 -0.00001 0.00003 98 4YZ -0.00001 0.00000 0.00003 -0.00007 0.00005 99 11 O 1S -0.00004 -0.00006 -0.00005 -0.00006 0.00002 100 2S 0.00025 -0.00001 0.00001 -0.00011 -0.00001 101 2PX 0.00041 0.00028 -0.00040 -0.00022 -0.00007 102 2PY -0.00032 -0.00067 0.00014 -0.00022 0.00020 103 2PZ -0.00081 -0.00043 0.00031 -0.00014 0.00011 104 3S -0.00041 0.00075 0.00050 0.00129 -0.00034 105 3PX 0.00044 0.00001 -0.00058 -0.00079 -0.00004 106 3PY -0.00017 -0.00053 0.00010 -0.00027 0.00021 107 3PZ -0.00038 -0.00040 0.00034 -0.00009 0.00028 108 4XX 0.00000 -0.00005 0.00001 -0.00002 0.00002 109 4YY 0.00004 -0.00007 -0.00003 -0.00012 0.00003 110 4ZZ 0.00006 -0.00002 -0.00007 -0.00013 0.00001 111 4XY 0.00001 0.00003 -0.00001 0.00000 -0.00001 112 4XZ 0.00001 0.00002 0.00000 0.00001 -0.00001 113 4YZ 0.00000 0.00002 0.00001 0.00001 0.00000 114 12 C 1S -0.00002 0.00028 -0.00022 -0.00005 0.00000 115 2S 0.00004 -0.00037 0.00031 0.00011 -0.00010 116 2PX -0.00091 0.00094 -0.00107 0.00022 0.00015 117 2PY 0.00041 -0.00028 0.00036 -0.00007 0.00008 118 2PZ 0.00081 -0.00019 0.00078 0.00006 -0.00010 119 3S 0.00172 -0.00152 0.00139 0.00114 0.00106 120 3PX -0.00097 0.00054 -0.00101 -0.00051 -0.00044 121 3PY 0.00109 -0.00073 0.00096 0.00083 0.00087 122 3PZ 0.00077 -0.00034 0.00049 -0.00016 0.00033 123 4XX 0.00002 0.00001 0.00001 0.00000 -0.00001 124 4YY 0.00000 -0.00002 0.00002 0.00001 -0.00002 125 4ZZ -0.00006 0.00000 -0.00003 0.00001 -0.00002 126 4XY -0.00006 0.00005 -0.00006 0.00002 0.00000 127 4XZ -0.00003 -0.00001 -0.00002 0.00001 0.00000 128 4YZ 0.00003 -0.00003 0.00003 0.00000 0.00002 129 13 H 1S -0.00028 0.00030 -0.00030 0.00014 0.00008 130 2S -0.00045 0.00059 -0.00049 -0.00009 -0.00008 131 14 H 1S 0.00070 -0.00044 0.00082 -0.00024 -0.00011 132 2S -0.00177 0.00112 -0.00115 -0.00197 -0.00203 133 15 H 1S -0.00039 -0.00011 -0.00030 -0.00002 0.00006 134 2S -0.00026 -0.00014 -0.00037 -0.00039 0.00021 61 62 63 64 65 61 5 H 1S 0.21245 62 2S 0.14498 0.11875 63 6 H 1S -0.01471 -0.03027 0.21223 64 2S -0.03059 -0.02663 0.14611 0.11846 65 7 H 1S 0.02810 0.04483 -0.01858 -0.01500 0.20418 66 2S 0.03488 0.03808 -0.01633 -0.01636 0.09584 67 8 O 1S 0.00082 -0.00555 0.00240 -0.00589 0.00106 68 2S -0.00185 0.01145 -0.00665 0.01000 -0.00167 69 2PX -0.00742 0.01138 0.00008 -0.00292 -0.00507 70 2PY -0.01907 -0.00066 0.02549 -0.01875 -0.00658 71 2PZ 0.02104 -0.00678 -0.00380 -0.00306 0.00458 72 3S 0.00664 0.03698 0.00159 0.03872 -0.00809 73 3PX -0.00427 0.01036 0.00362 0.00187 -0.00532 74 3PY -0.01379 0.00184 0.01849 -0.01336 -0.00563 75 3PZ 0.01608 -0.00355 -0.00171 0.00241 0.00287 76 4XX -0.00135 -0.00199 -0.00165 -0.00244 0.00049 77 4YY -0.00149 -0.00135 0.00145 -0.00074 -0.00008 78 4ZZ 0.00247 0.00009 -0.00068 -0.00108 0.00077 79 4XY 0.00048 0.00115 -0.00002 0.00000 -0.00008 80 4XZ -0.00058 0.00025 0.00018 0.00026 -0.00056 81 4YZ -0.00017 -0.00024 0.00174 -0.00003 -0.00011 82 9 H 1S 0.00072 -0.00798 0.00412 -0.00679 0.00159 83 2S -0.00767 -0.01667 -0.00317 -0.01440 0.00192 84 10 C 1S 0.00398 0.00187 -0.00815 -0.00671 0.01202 85 2S -0.00821 -0.00540 0.01945 0.01662 -0.02665 86 2PX 0.00708 0.01157 -0.03245 -0.04639 0.02590 87 2PY 0.01151 0.01683 -0.01556 -0.01779 0.04379 88 2PZ 0.01596 0.01579 0.00146 -0.00382 0.00095 89 3S -0.01433 -0.00927 0.03171 0.02439 -0.02401 90 3PX 0.00848 0.00989 -0.01438 -0.01119 0.02141 91 3PY -0.00278 0.00229 -0.00183 0.00402 0.00031 92 3PZ 0.01341 0.01036 0.00320 0.00299 0.01160 93 4XX 0.00119 0.00218 -0.00041 0.00162 -0.00288 94 4YY 0.00069 0.00004 -0.00112 -0.00125 0.00922 95 4ZZ -0.00059 -0.00124 -0.00183 -0.00309 0.00024 96 4XY -0.00050 -0.00069 0.00061 0.00219 0.00158 97 4XZ -0.00170 -0.00273 -0.00192 -0.00255 -0.00630 98 4YZ -0.00184 -0.00283 -0.00011 0.00058 -0.00507 99 11 O 1S 0.00081 0.00138 0.00086 0.00059 0.00329 100 2S -0.00068 -0.00122 -0.00275 -0.00258 -0.00649 101 2PX 0.00565 0.01468 0.01841 0.04221 0.02677 102 2PY -0.00597 0.00511 0.00262 0.01421 0.00083 103 2PZ -0.01528 -0.03229 -0.00431 -0.00792 0.00197 104 3S -0.01211 -0.01472 -0.00093 0.00437 -0.02142 105 3PX 0.00765 0.01488 0.01465 0.02939 0.02068 106 3PY -0.00538 0.00180 0.00375 0.01214 -0.00110 107 3PZ -0.01063 -0.02223 -0.00653 -0.01129 0.00300 108 4XX 0.00007 -0.00045 -0.00011 -0.00130 -0.00148 109 4YY 0.00053 0.00067 -0.00032 -0.00011 0.00206 110 4ZZ 0.00064 0.00156 0.00012 0.00045 0.00084 111 4XY 0.00018 -0.00024 0.00023 0.00009 -0.00048 112 4XZ 0.00000 0.00034 0.00009 -0.00042 -0.00103 113 4YZ -0.00038 -0.00091 0.00006 -0.00017 -0.00135 114 12 C 1S 0.00172 -0.00231 -0.00031 0.00090 -0.00718 115 2S -0.00608 0.00103 0.00131 0.00027 0.01329 116 2PX 0.00995 -0.00844 -0.00673 -0.01709 -0.00351 117 2PY -0.00303 -0.01511 0.00298 0.00547 -0.03413 118 2PZ 0.00798 -0.01217 -0.00694 -0.01042 0.01314 119 3S 0.00376 0.00938 -0.00843 -0.01737 0.04378 120 3PX -0.00265 -0.01143 -0.00040 -0.00716 -0.00474 121 3PY -0.00966 -0.01264 0.00494 0.00460 -0.03176 122 3PZ 0.00871 -0.00269 -0.00730 -0.01053 0.01278 123 4XX 0.00073 -0.00042 -0.00072 -0.00067 -0.00096 124 4YY -0.00060 -0.00112 0.00026 0.00012 -0.00085 125 4ZZ -0.00064 0.00097 0.00070 0.00082 0.00052 126 4XY 0.00104 -0.00007 -0.00019 -0.00040 -0.00113 127 4XZ 0.00054 0.00065 -0.00052 -0.00074 0.00021 128 4YZ -0.00022 -0.00013 -0.00035 -0.00023 -0.00048 129 13 H 1S 0.00500 -0.00910 -0.00304 -0.00772 -0.01064 130 2S 0.01047 -0.00255 -0.00099 -0.00018 -0.01430 131 14 H 1S -0.00714 -0.00444 0.00204 0.00698 -0.00147 132 2S -0.01041 -0.01103 0.00619 0.01381 -0.00396 133 15 H 1S -0.00456 0.01406 0.00479 0.00740 0.00305 134 2S 0.00091 0.01306 0.00231 0.00451 -0.00034 66 67 68 69 70 66 2S 0.07256 67 8 O 1S -0.00014 2.07523 68 2S 0.00016 -0.17872 0.50916 69 2PX -0.00210 0.01078 -0.02630 0.57672 70 2PY -0.00121 0.01809 -0.03524 0.06232 0.73369 71 2PZ 0.00316 0.03315 -0.06377 0.01098 -0.03839 72 3S 0.00161 -0.24147 0.58509 -0.01845 -0.10593 73 3PX -0.00105 0.00867 -0.01706 0.32788 0.08282 74 3PY -0.00046 0.01282 -0.02834 0.07209 0.50147 75 3PZ 0.00249 0.02431 -0.05025 0.01077 -0.05736 76 4XX 0.00010 -0.01841 0.00480 0.00757 0.00119 77 4YY -0.00031 -0.01423 -0.00453 -0.00536 0.02464 78 4ZZ 0.00032 -0.01339 -0.00625 -0.00817 -0.00562 79 4XY -0.00012 0.00421 -0.00950 0.01843 0.01066 80 4XZ -0.00038 0.00348 -0.00787 0.02766 -0.00385 81 4YZ -0.00005 -0.00187 0.00426 -0.00261 0.03112 82 9 H 1S 0.00134 -0.03199 0.07671 -0.17311 0.17679 83 2S -0.00066 0.01584 -0.03620 -0.10780 0.07885 84 10 C 1S 0.01014 -0.00041 0.00015 0.00001 -0.00188 85 2S -0.02125 0.00132 -0.00221 -0.00341 0.00397 86 2PX 0.01177 -0.00046 0.00193 -0.00281 -0.00437 87 2PY 0.06618 -0.00178 0.00419 0.00614 -0.00541 88 2PZ -0.02120 -0.00199 0.00440 0.00887 -0.00369 89 3S -0.00173 -0.00100 0.00153 0.01570 0.01862 90 3PX -0.00698 0.00139 -0.00270 -0.00860 0.00216 91 3PY -0.02163 0.00293 -0.00537 -0.00022 -0.00172 92 3PZ 0.00806 -0.00281 0.00578 0.00962 -0.00292 93 4XX -0.00649 -0.00041 0.00083 0.00209 0.00000 94 4YY 0.00728 0.00030 -0.00064 -0.00166 0.00032 95 4ZZ 0.00356 0.00026 -0.00024 -0.00084 0.00011 96 4XY -0.00614 0.00024 -0.00061 -0.00075 0.00026 97 4XZ -0.00412 0.00022 -0.00018 -0.00041 0.00029 98 4YZ -0.00780 0.00028 -0.00059 -0.00087 0.00021 99 11 O 1S -0.00573 0.00009 -0.00027 -0.00018 0.00047 100 2S 0.01040 -0.00040 0.00115 0.00224 0.00040 101 2PX 0.00451 -0.00027 -0.00219 0.00289 0.00193 102 2PY -0.08447 0.00350 -0.00701 -0.00987 0.00254 103 2PZ 0.04163 0.00344 -0.00578 -0.01242 0.00222 104 3S 0.01693 0.00081 -0.00155 -0.00543 -0.00796 105 3PX 0.00045 -0.00082 -0.00027 0.00639 0.00336 106 3PY -0.05873 0.00252 -0.00522 -0.00833 0.00249 107 3PZ 0.02673 0.00292 -0.00481 -0.01015 0.00405 108 4XX -0.00120 -0.00001 0.00015 0.00023 0.00036 109 4YY 0.00014 0.00001 -0.00003 0.00040 0.00061 110 4ZZ -0.00125 -0.00018 0.00029 0.00103 0.00043 111 4XY 0.00176 -0.00008 0.00012 0.00027 0.00006 112 4XZ -0.00181 -0.00010 0.00019 -0.00006 -0.00028 113 4YZ 0.00091 0.00001 -0.00001 0.00004 0.00012 114 12 C 1S -0.01152 -0.00001 -0.00036 0.00013 -0.00078 115 2S 0.02199 0.00041 -0.00019 -0.00056 0.00061 116 2PX -0.00040 -0.00055 -0.00035 0.00024 -0.00310 117 2PY -0.06784 0.00004 -0.00087 0.00017 0.00071 118 2PZ 0.02961 0.00031 -0.00107 -0.00251 -0.00121 119 3S 0.07652 -0.00270 0.00613 -0.00025 0.01323 120 3PX 0.00227 -0.00068 0.00095 0.00297 -0.00369 121 3PY -0.05094 0.00147 -0.00321 0.00138 0.01258 122 3PZ 0.02489 -0.00040 0.00043 -0.00219 -0.00201 123 4XX -0.00216 0.00004 -0.00012 -0.00007 -0.00007 124 4YY 0.00019 0.00011 -0.00018 -0.00045 -0.00008 125 4ZZ -0.00036 0.00001 0.00008 0.00024 -0.00008 126 4XY -0.00037 -0.00005 0.00006 0.00024 -0.00013 127 4XZ -0.00019 0.00000 0.00002 -0.00006 -0.00020 128 4YZ -0.00130 0.00007 -0.00008 -0.00008 0.00024 129 13 H 1S -0.01369 -0.00020 -0.00047 -0.00003 -0.00149 130 2S -0.02365 -0.00016 -0.00079 -0.00127 -0.00564 131 14 H 1S -0.00922 0.00052 -0.00051 -0.00090 0.00214 132 2S -0.01662 0.00008 -0.00006 -0.00286 -0.01947 133 15 H 1S -0.00311 -0.00027 0.00130 0.00231 0.00087 134 2S -0.01118 0.00010 0.00031 0.00250 -0.00296 71 72 73 74 75 71 2PZ 0.71974 72 3S -0.18957 0.77983 73 3PX 0.02280 -0.00442 0.19378 74 3PY -0.06208 -0.06552 0.07324 0.34825 75 3PZ 0.47431 -0.11818 0.01687 -0.06179 0.31773 76 4XX -0.00510 0.00088 0.00294 0.00116 -0.00390 77 4YY -0.00601 -0.00865 -0.00192 0.01651 -0.00537 78 4ZZ 0.04282 -0.01622 -0.00427 -0.00641 0.02766 79 4XY -0.00540 -0.00933 0.01093 0.00821 -0.00345 80 4XZ 0.00727 -0.00930 0.01526 -0.00133 0.00514 81 4YZ 0.01467 -0.00141 0.00088 0.01986 0.00807 82 9 H 1S 0.20063 0.01838 -0.08139 0.09855 0.11869 83 2S 0.07414 -0.09825 -0.05934 0.04246 0.03939 84 10 C 1S 0.00033 0.00484 0.00145 -0.00132 0.00058 85 2S -0.00427 -0.01053 -0.00409 0.00262 -0.00422 86 2PX 0.00163 -0.00166 -0.00353 -0.00302 0.00244 87 2PY -0.00038 0.00922 0.00365 -0.00398 -0.00015 88 2PZ 0.00154 0.01301 0.00609 -0.00307 0.00128 89 3S 0.00912 0.01308 0.01331 0.01483 0.00883 90 3PX -0.00910 -0.01051 -0.00668 0.00136 -0.00786 91 3PY 0.00767 -0.01375 -0.00165 -0.00266 0.00364 92 3PZ 0.00420 0.01553 0.00733 -0.00174 0.00437 93 4XX 0.00041 0.00396 0.00201 -0.00017 0.00020 94 4YY -0.00080 -0.00231 -0.00132 0.00026 -0.00065 95 4ZZ -0.00041 -0.00277 -0.00112 0.00015 -0.00038 96 4XY -0.00018 -0.00178 -0.00062 0.00023 -0.00015 97 4XZ -0.00045 -0.00284 -0.00093 0.00030 -0.00039 98 4YZ -0.00015 -0.00228 -0.00087 0.00022 -0.00006 99 11 O 1S 0.00040 -0.00015 0.00005 0.00037 0.00028 100 2S -0.00019 0.00156 0.00113 0.00035 0.00006 101 2PX 0.00298 0.01616 0.00781 0.00070 0.00212 102 2PY -0.00104 -0.02846 -0.01037 0.00135 -0.00137 103 2PZ -0.00354 -0.03391 -0.01361 0.00259 -0.00325 104 3S -0.00267 -0.00673 -0.00495 -0.00653 -0.00302 105 3PX 0.00561 0.01659 0.00904 0.00213 0.00468 106 3PY -0.00184 -0.02068 -0.00808 0.00163 -0.00165 107 3PZ -0.00371 -0.02761 -0.01101 0.00377 -0.00325 108 4XX -0.00025 -0.00053 -0.00010 0.00034 -0.00016 109 4YY 0.00033 0.00004 0.00032 0.00050 0.00031 110 4ZZ 0.00073 0.00199 0.00108 0.00033 0.00067 111 4XY 0.00019 0.00095 0.00039 0.00004 0.00015 112 4XZ -0.00016 0.00048 -0.00004 -0.00022 -0.00008 113 4YZ 0.00005 0.00003 0.00006 0.00009 0.00001 114 12 C 1S 0.00186 0.00189 0.00084 -0.00042 0.00169 115 2S -0.00134 -0.00496 -0.00143 0.00003 -0.00209 116 2PX 0.00503 0.01111 0.00320 -0.00080 0.00661 117 2PY -0.00047 0.00241 0.00145 0.00015 -0.00061 118 2PZ -0.00156 0.00010 -0.00129 -0.00127 -0.00182 119 3S -0.02987 0.00399 -0.00142 0.01147 -0.02327 120 3PX 0.00841 0.00782 0.00362 -0.00222 0.00816 121 3PY -0.00730 -0.00663 0.00117 0.00958 -0.00692 122 3PZ -0.00248 0.00162 -0.00144 -0.00085 -0.00171 123 4XX 0.00037 0.00016 0.00007 -0.00011 0.00025 124 4YY -0.00004 -0.00075 -0.00037 -0.00006 -0.00008 125 4ZZ 0.00015 -0.00027 0.00003 -0.00008 0.00009 126 4XY 0.00037 0.00074 0.00032 -0.00003 0.00039 127 4XZ 0.00012 -0.00011 -0.00008 -0.00009 0.00014 128 4YZ 0.00002 -0.00049 -0.00010 0.00018 -0.00005 129 13 H 1S 0.00220 0.00581 0.00184 -0.00058 0.00268 130 2S 0.00584 0.00682 0.00123 -0.00404 0.00555 131 14 H 1S -0.00226 -0.00636 -0.00189 0.00033 -0.00347 132 2S 0.02000 0.00105 -0.00206 -0.01710 0.01573 133 15 H 1S -0.00014 -0.00164 0.00046 0.00073 -0.00022 134 2S 0.00734 -0.00275 0.00056 -0.00173 0.00559 76 77 78 79 80 76 4XX 0.00090 77 4YY 0.00020 0.00120 78 4ZZ -0.00021 -0.00015 0.00300 79 4XY 0.00011 0.00020 -0.00060 0.00106 80 4XZ 0.00027 -0.00052 0.00016 0.00092 0.00172 81 4YZ -0.00003 0.00098 0.00078 0.00010 -0.00035 82 9 H 1S -0.00191 0.00664 0.01364 -0.00679 -0.00964 83 2S 0.00029 0.00486 0.00679 -0.00315 -0.00512 84 10 C 1S -0.00008 -0.00049 -0.00038 0.00009 0.00012 85 2S 0.00023 0.00071 0.00025 -0.00023 -0.00019 86 2PX 0.00040 -0.00012 0.00030 -0.00001 -0.00018 87 2PY -0.00034 -0.00041 0.00007 0.00055 0.00037 88 2PZ -0.00100 -0.00039 0.00017 0.00063 0.00055 89 3S -0.00058 0.00020 -0.00051 0.00010 0.00014 90 3PX 0.00062 0.00031 -0.00004 -0.00026 -0.00033 91 3PY 0.00001 0.00012 0.00089 0.00019 0.00039 92 3PZ -0.00052 -0.00046 -0.00019 0.00028 0.00014 93 4XX -0.00023 -0.00011 -0.00005 0.00013 0.00013 94 4YY 0.00016 0.00005 0.00000 -0.00008 -0.00010 95 4ZZ 0.00016 0.00008 0.00006 -0.00003 -0.00003 96 4XY 0.00007 0.00005 0.00001 -0.00006 -0.00007 97 4XZ 0.00014 0.00011 0.00006 -0.00005 -0.00002 98 4YZ 0.00011 0.00006 0.00001 -0.00008 -0.00006 99 11 O 1S 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 100 2S -0.00009 0.00006 0.00005 0.00006 0.00006 101 2PX -0.00091 -0.00076 -0.00072 0.00005 0.00008 102 2PY 0.00101 0.00082 0.00053 -0.00085 -0.00076 103 2PZ 0.00189 0.00102 0.00043 -0.00078 -0.00070 104 3S 0.00003 0.00006 0.00029 0.00002 0.00017 105 3PX -0.00088 -0.00063 -0.00052 0.00012 0.00010 106 3PY 0.00079 0.00063 0.00027 -0.00071 -0.00064 107 3PZ 0.00155 0.00089 0.00034 -0.00064 -0.00059 108 4XX 0.00003 0.00005 0.00002 0.00000 0.00000 109 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00002 110 4ZZ -0.00008 -0.00005 -0.00004 0.00002 0.00002 111 4XY -0.00004 -0.00003 -0.00002 0.00002 0.00002 112 4XZ -0.00002 -0.00001 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 114 12 C 1S -0.00008 -0.00019 -0.00011 0.00004 -0.00001 115 2S 0.00021 0.00028 0.00019 -0.00009 0.00003 116 2PX -0.00026 -0.00079 -0.00038 0.00036 -0.00008 117 2PY -0.00027 -0.00021 -0.00025 -0.00017 0.00007 118 2PZ 0.00005 -0.00023 -0.00002 -0.00011 -0.00009 119 3S 0.00050 0.00069 -0.00116 0.00007 -0.00001 120 3PX -0.00015 -0.00049 -0.00010 0.00019 -0.00004 121 3PY 0.00001 0.00042 -0.00025 -0.00005 0.00030 122 3PZ 0.00005 -0.00019 -0.00006 -0.00016 -0.00011 123 4XX -0.00001 -0.00003 0.00001 0.00000 0.00000 124 4YY 0.00004 0.00002 0.00001 -0.00003 -0.00002 125 4ZZ 0.00000 0.00003 0.00003 0.00001 0.00001 126 4XY -0.00002 -0.00004 -0.00001 0.00003 0.00001 127 4XZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 128 4YZ 0.00002 0.00002 0.00001 -0.00002 0.00000 129 13 H 1S -0.00019 -0.00045 -0.00022 0.00012 0.00000 130 2S -0.00036 -0.00061 -0.00004 0.00006 -0.00008 131 14 H 1S 0.00019 0.00035 0.00015 -0.00029 0.00001 132 2S -0.00011 -0.00051 0.00071 -0.00036 -0.00041 133 15 H 1S 0.00000 0.00030 0.00015 0.00008 0.00011 134 2S -0.00005 0.00003 0.00052 -0.00006 0.00012 81 82 83 84 85 81 4YZ 0.00188 82 9 H 1S 0.01551 0.18931 83 2S 0.00593 0.08027 0.05823 84 10 C 1S -0.00012 -0.00054 -0.00012 2.05168 85 2S 0.00021 0.00116 0.00232 -0.07346 0.36743 86 2PX -0.00035 0.00013 -0.00002 -0.00577 0.01191 87 2PY -0.00033 -0.00413 -0.00482 -0.00816 0.01714 88 2PZ -0.00011 -0.00457 -0.00702 -0.00009 0.00225 89 3S 0.00085 0.00274 -0.00485 -0.10647 0.19679 90 3PX -0.00011 0.00121 0.00500 0.02513 -0.03954 91 3PY 0.00017 0.00134 0.00342 -0.02726 0.04040 92 3PZ -0.00004 -0.00244 -0.00546 0.02757 -0.04095 93 4XX 0.00001 -0.00074 -0.00152 -0.01355 -0.00829 94 4YY 0.00000 0.00053 0.00106 -0.01304 -0.01122 95 4ZZ -0.00001 0.00032 0.00098 -0.01171 -0.01439 96 4XY 0.00003 0.00045 0.00108 -0.00015 0.00081 97 4XZ -0.00002 0.00025 0.00094 -0.00289 0.00799 98 4YZ 0.00000 0.00048 0.00117 0.00230 -0.00576 99 11 O 1S 0.00004 0.00030 0.00010 0.01245 -0.01405 100 2S -0.00004 -0.00059 -0.00075 -0.02275 0.02601 101 2PX 0.00027 0.00024 -0.00208 0.08359 -0.18695 102 2PY 0.00020 0.00614 0.01489 -0.01908 0.04302 103 2PZ 0.00005 0.00585 0.01440 0.06001 -0.13474 104 3S -0.00030 -0.00152 0.00192 -0.00888 -0.03629 105 3PX 0.00031 0.00026 -0.00358 0.04858 -0.09977 106 3PY 0.00015 0.00479 0.01117 -0.00635 0.01530 107 3PZ 0.00008 0.00506 0.01152 0.03290 -0.06910 108 4XX 0.00000 -0.00003 -0.00001 -0.00457 0.01098 109 4YY 0.00002 0.00021 0.00014 0.00334 -0.00438 110 4ZZ 0.00002 -0.00006 -0.00070 -0.00065 0.00362 111 4XY 0.00001 -0.00010 -0.00043 0.00239 -0.00520 112 4XZ -0.00001 -0.00015 -0.00028 -0.00690 0.01356 113 4YZ 0.00000 0.00000 -0.00010 0.00165 -0.00346 114 12 C 1S 0.00005 0.00025 0.00005 0.01300 -0.02545 115 2S -0.00007 0.00004 0.00033 -0.02598 0.04615 116 2PX 0.00025 0.00001 -0.00112 -0.00539 0.01166 117 2PY -0.00005 0.00019 0.00126 0.06533 -0.14268 118 2PZ -0.00023 -0.00001 0.00083 -0.03743 0.08161 119 3S -0.00032 -0.00470 -0.00279 0.00297 0.01238 120 3PX 0.00017 0.00050 -0.00117 -0.00625 0.01352 121 3PY 0.00024 0.00080 0.00294 0.01171 -0.03697 122 3PZ -0.00027 -0.00061 -0.00024 -0.00823 0.02411 123 4XX 0.00000 0.00010 0.00006 0.00220 -0.00562 124 4YY 0.00000 0.00017 0.00036 -0.00462 0.00860 125 4ZZ 0.00001 -0.00006 -0.00007 -0.00030 -0.00030 126 4XY 0.00002 -0.00004 -0.00016 0.00100 -0.00186 127 4XZ 0.00000 0.00001 0.00007 -0.00050 0.00074 128 4YZ 0.00000 0.00013 0.00019 0.00485 -0.00984 129 13 H 1S 0.00008 0.00000 -0.00031 0.00770 -0.02092 130 2S 0.00003 0.00028 -0.00048 0.01628 -0.03708 131 14 H 1S -0.00016 0.00062 0.00143 0.00776 -0.02133 132 2S -0.00032 0.00195 0.00013 0.01061 -0.02455 133 15 H 1S 0.00008 -0.00056 -0.00123 0.00753 -0.02075 134 2S 0.00005 0.00058 -0.00042 0.01198 -0.02601 86 87 88 89 90 86 2PX 0.38376 87 2PY 0.00058 0.38508 88 2PZ 0.05133 -0.05409 0.34692 89 3S 0.01237 0.05631 -0.03060 0.14675 90 3PX 0.04795 -0.03155 -0.03926 -0.03311 0.04452 91 3PY -0.00404 0.06010 0.04178 0.01158 0.01045 92 3PZ -0.06212 0.02090 0.10080 -0.02509 -0.02668 93 4XX 0.00254 -0.01162 0.00021 -0.00962 0.00828 94 4YY -0.01046 0.00322 -0.01483 -0.00286 -0.00030 95 4ZZ -0.00147 0.01047 0.00791 -0.00614 -0.00473 96 4XY -0.01921 -0.00659 0.00112 -0.00302 0.00347 97 4XZ 0.00964 -0.00352 0.01007 0.00103 -0.00181 98 4YZ -0.00241 -0.00782 -0.00061 -0.00465 0.00521 99 11 O 1S -0.03747 0.01103 -0.02802 0.02126 -0.00073 100 2S 0.08686 -0.02816 0.06618 -0.06190 -0.01074 101 2PX -0.15707 0.04365 -0.29792 -0.11867 0.08988 102 2PY 0.04709 0.11469 0.13690 -0.00440 0.06576 103 2PZ -0.29915 0.13528 0.06439 -0.07539 -0.09753 104 3S -0.00554 0.00039 -0.00300 -0.10849 -0.01747 105 3PX -0.07191 0.01407 -0.16321 -0.06726 0.05955 106 3PY 0.01682 0.06354 0.08278 -0.01124 0.04653 107 3PZ -0.16215 0.08221 0.05415 -0.03977 -0.06323 108 4XX 0.00188 -0.00416 0.02129 0.00696 -0.00602 109 4YY -0.00228 0.00543 -0.00058 -0.00083 0.00143 110 4ZZ 0.01312 -0.00593 -0.01076 0.00369 0.00614 111 4XY -0.00271 -0.01017 -0.00789 -0.00255 -0.00024 112 4XZ 0.01514 -0.00713 0.00265 0.00776 0.00126 113 4YZ -0.00424 -0.00698 -0.00162 -0.00211 -0.00184 114 12 C 1S 0.00569 -0.05221 0.03133 -0.00341 0.00881 115 2S -0.00853 0.09923 -0.05938 0.02416 -0.01584 116 2PX 0.01741 0.01371 -0.02211 0.00820 -0.00460 117 2PY 0.02122 -0.22003 0.15355 -0.12504 0.04028 118 2PZ -0.02580 0.14668 -0.05086 0.07792 -0.02456 119 3S -0.03648 0.14419 -0.09264 0.02095 -0.04686 120 3PX 0.01763 0.00680 -0.00578 0.01440 -0.01038 121 3PY 0.02388 -0.11880 0.08899 -0.04638 0.02486 122 3PZ -0.01358 0.07897 -0.02785 0.03199 -0.01727 123 4XX 0.00223 -0.00699 0.00469 -0.00483 0.00188 124 4YY -0.00118 0.00237 -0.00764 0.00575 -0.00048 125 4ZZ 0.00072 -0.00086 0.00677 -0.00139 -0.00069 126 4XY -0.00656 -0.00097 0.00045 -0.00170 -0.00146 127 4XZ 0.00418 0.00050 -0.00002 0.00015 0.00069 128 4YZ 0.00145 -0.00954 0.00148 -0.00698 0.00213 129 13 H 1S -0.00184 -0.02569 0.01182 -0.02565 0.00191 130 2S -0.01958 -0.04391 0.01303 -0.03829 0.01440 131 14 H 1S 0.00375 -0.02220 0.02284 -0.02114 0.00974 132 2S 0.02084 -0.04691 0.01740 -0.01722 0.01685 133 15 H 1S 0.01067 -0.02903 0.01380 -0.02882 0.00416 134 2S 0.01235 -0.03461 0.04158 -0.02922 0.00650 91 92 93 94 95 91 3PY 0.06590 92 3PZ 0.00933 0.05750 93 4XX 0.00468 -0.00307 0.00399 94 4YY -0.00692 -0.00031 -0.00127 0.00282 95 4ZZ -0.00146 0.00662 -0.00168 0.00056 0.00278 96 4XY 0.00895 0.00309 0.00090 -0.00014 -0.00053 97 4XZ 0.00275 -0.00021 -0.00042 -0.00122 0.00064 98 4YZ 0.00610 -0.00110 0.00100 -0.00043 -0.00034 99 11 O 1S 0.00104 -0.00111 -0.00635 0.00560 -0.00156 100 2S 0.00424 -0.00827 0.01163 -0.01287 0.00182 101 2PX 0.01741 -0.05845 0.02768 0.01019 -0.01241 102 2PY 0.20660 0.02493 0.01503 -0.02130 -0.00213 103 2PZ -0.00966 0.12493 -0.02468 0.01408 0.03001 104 3S -0.00780 -0.00571 0.01333 -0.00817 0.00563 105 3PX 0.01656 -0.03766 0.01923 0.00383 -0.00977 106 3PY 0.13590 0.01686 0.01033 -0.01338 -0.00118 107 3PZ -0.00536 0.07685 -0.01751 0.00794 0.01977 108 4XX 0.00028 0.00612 -0.00161 -0.00058 0.00072 109 4YY 0.00276 0.00141 -0.00005 0.00022 0.00017 110 4ZZ -0.00080 -0.00769 0.00117 -0.00021 -0.00157 111 4XY -0.00821 -0.00211 0.00001 0.00087 -0.00025 112 4XZ -0.00030 -0.00455 0.00015 -0.00076 -0.00101 113 4YZ -0.00553 0.00038 -0.00032 0.00054 0.00021 114 12 C 1S 0.01124 0.00003 0.00404 -0.00567 -0.00150 115 2S -0.00695 -0.00743 -0.00842 0.00917 0.00196 116 2PX -0.01326 0.00352 -0.00432 0.00343 0.00093 117 2PY -0.00502 0.03201 0.01491 0.00083 -0.00585 118 2PZ 0.00089 -0.01207 -0.00704 0.01141 -0.00889 119 3S -0.06375 0.00343 -0.01860 0.01827 0.00838 120 3PX -0.01449 0.00278 -0.00450 0.00194 0.00131 121 3PY 0.01375 0.00967 0.00857 -0.00252 -0.00483 122 3PZ -0.00937 -0.00181 -0.00594 0.00705 -0.00175 123 4XX -0.00084 0.00070 0.00063 0.00033 -0.00048 124 4YY -0.00027 -0.00318 -0.00023 0.00017 -0.00055 125 4ZZ 0.00212 0.00238 -0.00002 -0.00088 0.00078 126 4XY -0.00099 0.00245 -0.00024 0.00024 0.00034 127 4XZ 0.00092 -0.00048 -0.00005 -0.00036 0.00026 128 4YZ -0.00231 0.00029 0.00040 0.00024 0.00018 129 13 H 1S -0.01358 0.01070 -0.00066 0.00648 -0.00137 130 2S 0.00396 0.00941 0.00519 0.00218 -0.00292 131 14 H 1S -0.00051 -0.00255 0.00331 0.00464 -0.00472 132 2S 0.00186 -0.00836 0.00604 0.00119 -0.00612 133 15 H 1S 0.00413 0.00744 0.00012 -0.00523 0.00760 134 2S 0.01753 0.01453 0.00122 -0.00749 0.00722 96 97 98 99 100 96 4XY 0.00389 97 4XZ -0.00024 0.00220 98 4YZ 0.00209 0.00058 0.00239 99 11 O 1S 0.00469 -0.00979 0.00204 2.07827 100 2S -0.00933 0.01929 -0.00352 -0.18080 0.50062 101 2PX 0.01494 -0.01598 0.01173 -0.03418 0.06849 102 2PY 0.03464 0.01154 0.02936 0.00828 -0.01046 103 2PZ 0.00940 0.00428 -0.00102 -0.02497 0.04553 104 3S -0.00854 0.01867 -0.00358 -0.24012 0.58138 105 3PX 0.00910 -0.00915 0.00739 -0.03018 0.05841 106 3PY 0.02461 0.00743 0.02085 0.00762 -0.01045 107 3PZ 0.00509 0.00495 -0.00067 -0.02195 0.03924 108 4XX -0.00019 0.00072 -0.00048 -0.01123 -0.00991 109 4YY 0.00071 -0.00035 0.00052 -0.01199 -0.00975 110 4ZZ -0.00036 -0.00064 0.00017 -0.01219 -0.00846 111 4XY -0.00093 -0.00063 -0.00072 0.00001 -0.00062 112 4XZ -0.00071 0.00035 -0.00027 0.00140 -0.00156 113 4YZ -0.00062 -0.00013 -0.00050 -0.00085 0.00137 114 12 C 1S 0.00286 0.00076 0.00574 -0.00244 0.00674 115 2S -0.00540 -0.00146 -0.01022 0.00539 -0.01458 116 2PX 0.01072 -0.00663 -0.00267 0.00706 -0.01985 117 2PY 0.00931 0.00211 0.01263 -0.00527 0.01799 118 2PZ -0.00663 -0.00349 -0.00148 0.00681 -0.02022 119 3S -0.01688 -0.00549 -0.02102 0.00317 -0.01796 120 3PX 0.00326 -0.00284 -0.00270 0.00592 -0.01255 121 3PY 0.00717 0.00275 0.00858 0.00279 0.00044 122 3PZ -0.00490 -0.00151 -0.00199 0.00119 -0.00564 123 4XX 0.00023 -0.00010 0.00041 -0.00028 0.00084 124 4YY -0.00006 0.00000 0.00000 -0.00042 0.00041 125 4ZZ 0.00015 0.00043 -0.00014 -0.00068 0.00173 126 4XY 0.00086 -0.00041 -0.00016 0.00044 -0.00132 127 4XZ 0.00027 0.00011 0.00000 -0.00022 0.00057 128 4YZ -0.00001 0.00004 0.00028 0.00019 -0.00005 129 13 H 1S 0.00692 -0.00389 -0.00102 0.00344 -0.00939 130 2S 0.01007 -0.00295 0.00401 -0.00470 0.00822 131 14 H 1S -0.00609 0.00263 0.00201 -0.00195 0.00660 132 2S -0.00340 0.00207 0.00467 -0.00204 0.00793 133 15 H 1S 0.00062 0.00258 -0.00370 -0.00269 0.00834 134 2S 0.00401 0.00395 0.00095 -0.00274 0.00935 101 102 103 104 105 101 2PX 0.62603 102 2PY 0.07482 0.75866 103 2PZ -0.02417 -0.04730 0.60641 104 3S 0.20752 -0.06828 0.16947 0.73860 105 3PX 0.37449 0.06827 -0.05461 0.13111 0.22970 106 3PY 0.06875 0.50864 -0.01946 -0.04320 0.05579 107 3PZ -0.05347 -0.02131 0.37708 0.10786 -0.05650 108 4XX -0.03767 -0.00023 0.00607 -0.01845 -0.02262 109 4YY 0.00423 0.01166 0.00266 -0.01051 0.00235 110 4ZZ 0.00822 -0.00006 -0.03087 -0.01360 0.00652 111 4XY 0.00416 -0.02755 -0.00212 0.00210 0.00183 112 4XZ -0.01456 -0.00130 -0.02357 -0.00951 -0.00714 113 4YZ -0.00178 -0.01889 0.00523 0.00383 -0.00185 114 12 C 1S 0.00182 0.02964 -0.01503 0.00075 0.00408 115 2S -0.00405 -0.05526 0.02769 -0.00144 -0.00942 116 2PX -0.01009 -0.02728 0.03223 -0.02340 -0.00854 117 2PY 0.00340 0.07216 -0.05591 -0.00499 0.01590 118 2PZ 0.01495 -0.07126 0.01010 -0.01279 0.00628 119 3S -0.03762 -0.27384 0.12534 0.02281 -0.04263 120 3PX -0.03623 -0.04072 0.02044 -0.01881 -0.02367 121 3PY -0.01858 0.09150 -0.06129 -0.02566 -0.00136 122 3PZ -0.00197 -0.06418 0.03551 0.00406 -0.00545 123 4XX 0.00170 0.00020 -0.00422 -0.00004 0.00166 124 4YY 0.00232 -0.00341 -0.00323 0.00096 0.00128 125 4ZZ -0.00654 0.00824 0.00344 0.00062 -0.00381 126 4XY 0.00072 -0.00303 0.00955 0.00052 -0.00019 127 4XZ -0.00178 0.00488 -0.00141 -0.00049 -0.00094 128 4YZ 0.00253 -0.00258 -0.00084 0.00045 0.00150 129 13 H 1S 0.00213 -0.02476 0.01913 -0.00911 0.00111 130 2S 0.05711 0.03956 0.00696 0.01542 0.03739 131 14 H 1S 0.01330 -0.00226 -0.04337 0.00412 0.01189 132 2S 0.02812 0.02054 -0.07365 -0.00139 0.02440 133 15 H 1S -0.02300 0.03795 0.01323 0.00759 -0.01517 134 2S -0.03027 0.09249 0.02175 0.00174 -0.01739 106 107 108 109 110 106 3PY 0.34316 107 3PZ -0.00772 0.23895 108 4XX -0.00101 0.00567 0.00267 109 4YY 0.00804 0.00135 0.00005 0.00061 110 4ZZ -0.00028 -0.01963 -0.00060 0.00015 0.00195 111 4XY -0.01800 -0.00207 -0.00037 -0.00040 0.00030 112 4XZ -0.00180 -0.01353 0.00065 -0.00031 0.00102 113 4YZ -0.01231 0.00302 0.00008 -0.00031 -0.00022 114 12 C 1S 0.02093 -0.00907 0.00056 -0.00001 0.00027 115 2S -0.04101 0.01713 -0.00103 -0.00023 -0.00089 116 2PX -0.02091 0.02540 0.00019 0.00001 -0.00109 117 2PY 0.05613 -0.03766 0.00233 0.00052 0.00049 118 2PZ -0.05768 0.00338 -0.00182 0.00048 -0.00046 119 3S -0.18883 0.07705 -0.00016 -0.00228 -0.00497 120 3PX -0.02954 0.01716 0.00168 -0.00048 -0.00087 121 3PY 0.06426 -0.03720 0.00262 0.00050 0.00138 122 3PZ -0.04739 0.02173 -0.00060 0.00007 -0.00156 123 4XX 0.00023 -0.00284 -0.00006 0.00001 0.00013 124 4YY -0.00247 -0.00194 -0.00024 -0.00011 0.00024 125 4ZZ 0.00564 0.00258 0.00048 0.00003 -0.00029 126 4XY -0.00180 0.00581 0.00010 0.00001 -0.00046 127 4XZ 0.00321 -0.00037 0.00004 0.00003 0.00007 128 4YZ -0.00107 -0.00071 -0.00014 -0.00001 0.00009 129 13 H 1S -0.01684 0.01266 0.00017 -0.00002 -0.00121 130 2S 0.02917 0.00161 -0.00243 0.00073 -0.00046 131 14 H 1S -0.00116 -0.03105 -0.00074 0.00008 0.00150 132 2S 0.01494 -0.04975 -0.00171 0.00023 0.00347 133 15 H 1S 0.02920 0.01049 0.00152 -0.00017 -0.00065 134 2S 0.06597 0.01737 0.00255 0.00074 -0.00145 111 112 113 114 115 111 4XY 0.00121 112 4XZ 0.00002 0.00138 113 4YZ 0.00075 -0.00014 0.00059 114 12 C 1S -0.00011 0.00043 -0.00004 2.05137 115 2S 0.00044 -0.00050 0.00002 -0.05247 0.29813 116 2PX 0.00085 0.00003 -0.00074 -0.00211 0.00657 117 2PY 0.00183 0.00030 0.00172 -0.00231 0.00636 118 2PZ -0.00037 0.00046 -0.00059 -0.00060 0.00136 119 3S 0.00680 -0.00347 0.00505 -0.19928 0.30694 120 3PX 0.00099 0.00072 0.00022 0.00026 0.00198 121 3PY -0.00111 0.00215 -0.00061 0.00416 -0.00052 122 3PZ 0.00060 -0.00079 0.00054 -0.00228 0.00065 123 4XX 0.00016 0.00006 0.00007 -0.01913 0.00118 124 4YY 0.00007 0.00023 -0.00002 -0.01703 -0.00338 125 4ZZ -0.00036 -0.00005 -0.00013 -0.01831 -0.00078 126 4XY 0.00013 -0.00037 0.00012 -0.00026 0.00074 127 4XZ -0.00018 0.00011 -0.00016 0.00016 -0.00030 128 4YZ 0.00033 -0.00012 0.00023 -0.00129 0.00283 129 13 H 1S 0.00166 -0.00054 0.00054 -0.05470 0.10746 130 2S 0.00021 -0.00167 -0.00048 -0.00623 0.02384 131 14 H 1S 0.00071 0.00074 0.00086 -0.05296 0.10119 132 2S 0.00053 0.00169 0.00021 -0.00386 0.01934 133 15 H 1S -0.00078 -0.00062 -0.00015 -0.05238 0.09984 134 2S -0.00280 -0.00086 -0.00124 -0.00404 0.01824 116 117 118 119 120 116 2PX 0.41672 117 2PY 0.00164 0.39197 118 2PZ 0.00313 0.00809 0.39959 119 3S 0.01858 -0.06440 0.04998 0.42065 120 3PX 0.21209 -0.00795 0.00750 0.01617 0.11154 121 3PY 0.00367 0.20310 0.00000 -0.05761 -0.00407 122 3PZ 0.00404 -0.00989 0.18963 0.04030 0.00644 123 4XX 0.00403 0.01827 0.00724 0.00041 0.00169 124 4YY 0.00184 -0.00693 0.00952 -0.00114 0.00118 125 4ZZ -0.00587 -0.00622 -0.01944 -0.00164 -0.00305 126 4XY 0.02000 0.00059 -0.00403 0.00205 0.01001 127 4XZ 0.00792 -0.00404 -0.00846 -0.00167 0.00393 128 4YZ -0.00400 0.01126 -0.00818 0.00180 -0.00234 129 13 H 1S 0.22876 0.13440 0.03165 0.10167 0.11314 130 2S 0.16460 0.11847 0.01193 -0.00311 0.07698 131 14 H 1S -0.20158 0.14371 0.09534 0.08563 -0.10462 132 2S -0.15799 0.11846 0.07249 -0.01107 -0.08052 133 15 H 1S -0.04396 -0.04403 -0.25770 0.07841 -0.02580 134 2S -0.03376 -0.03459 -0.22153 -0.01480 -0.02055 121 122 123 124 125 121 3PY 0.11573 122 3PZ -0.01138 0.09429 123 4XX 0.00920 0.00284 0.00121 124 4YY -0.00309 0.00442 0.00001 0.00075 125 4ZZ -0.00274 -0.00909 -0.00054 -0.00032 0.00146 126 4XY -0.00005 -0.00158 0.00012 -0.00007 -0.00006 127 4XZ -0.00151 -0.00395 -0.00026 -0.00009 0.00039 128 4YZ 0.00512 -0.00383 0.00038 -0.00045 0.00018 129 13 H 1S 0.06843 0.01217 0.00947 -0.00145 -0.00661 130 2S 0.06227 0.00019 0.00729 -0.00107 -0.00482 131 14 H 1S 0.07078 0.03882 0.00710 -0.00178 -0.00415 132 2S 0.05796 0.02669 0.00554 -0.00072 -0.00370 133 15 H 1S -0.02105 -0.12112 -0.00633 -0.00677 0.01426 134 2S -0.01277 -0.10457 -0.00588 -0.00559 0.01259 126 127 128 129 130 126 4XY 0.00119 127 4XZ 0.00038 0.00043 128 4YZ -0.00009 -0.00005 0.00070 129 13 H 1S 0.01133 0.00210 0.00207 0.20886 130 2S 0.00847 0.00162 0.00159 0.13884 0.11085 131 14 H 1S -0.01069 -0.00735 0.00525 -0.02012 -0.02825 132 2S -0.00896 -0.00558 0.00374 -0.03554 -0.02270 133 15 H 1S 0.00072 0.00503 0.00524 -0.02143 -0.02955 134 2S 0.00071 0.00476 0.00357 -0.03932 -0.02623 131 132 133 134 131 14 H 1S 0.20939 132 2S 0.14664 0.12451 133 15 H 1S -0.02050 -0.03722 0.21094 134 2S -0.04292 -0.03802 0.15855 0.13701 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05852 2 2S -0.02541 0.38635 3 2PX 0.00000 0.00000 0.49399 4 2PY 0.00000 0.00000 0.00000 0.53232 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61431 6 3S -0.03697 0.35990 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13996 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16991 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21500 10 4XX -0.00077 -0.00229 0.00000 0.00000 0.00000 11 4YY -0.00083 -0.00066 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00542 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 -0.00009 -0.00060 -0.00003 -0.00010 17 2S -0.00017 0.00398 0.01806 0.00088 0.00333 18 2PX -0.00108 0.02016 0.04765 0.00242 0.01314 19 2PY -0.00002 0.00047 0.00180 0.00016 0.00058 20 2PZ -0.00021 0.00412 0.01362 0.00067 -0.00042 21 3S 0.00068 -0.00790 0.01619 0.00157 0.00141 22 3PX -0.00052 0.00611 0.00676 -0.00105 0.01221 23 3PY -0.00001 0.00008 -0.00001 0.00105 0.00069 24 3PZ -0.00012 0.00199 0.00646 0.00031 -0.00047 25 4XX -0.00012 0.00272 0.00087 0.00013 0.00293 26 4YY 0.00000 -0.00026 -0.00059 0.00005 -0.00010 27 4ZZ 0.00001 -0.00029 -0.00001 0.00003 0.00004 28 4XY -0.00001 0.00029 0.00014 0.00132 0.00041 29 4XZ -0.00006 0.00104 0.00298 0.00034 0.00009 30 4YZ 0.00000 0.00004 0.00019 0.00018 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00009 -0.00003 -0.00001 33 2PX 0.00000 -0.00004 -0.00019 -0.00007 -0.00002 34 2PY 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 35 2PZ 0.00000 0.00000 -0.00003 -0.00001 0.00001 36 3S 0.00000 0.00006 -0.00278 -0.00125 -0.00050 37 3PX 0.00006 -0.00125 -0.00144 -0.00054 -0.00013 38 3PY 0.00000 -0.00014 -0.00174 -0.00004 -0.00036 39 3PZ -0.00001 0.00009 -0.00071 -0.00038 0.00129 40 4XX 0.00000 0.00001 0.00003 0.00001 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 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00001 -0.00007 -0.00006 -0.00010 52 3PX 0.00000 -0.00007 -0.00004 -0.00003 0.00000 53 3PY 0.00000 -0.00005 -0.00009 -0.00003 -0.00002 54 3PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00008 -0.00004 -0.00002 -0.00027 62 2S 0.00010 -0.00179 -0.00024 -0.00053 -0.00504 63 6 H 1S 0.00000 -0.00010 -0.00017 -0.00008 -0.00008 64 2S 0.00010 -0.00169 -0.00250 -0.00120 -0.00138 65 7 H 1S -0.00182 0.02868 0.00047 0.05577 0.03830 66 2S 0.00038 -0.00539 -0.00012 0.01952 0.01144 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 -0.00015 -0.00058 -0.00055 -0.00001 85 2S -0.00029 0.00609 0.01470 0.01431 0.00038 86 2PX -0.00092 0.01452 0.01354 0.03397 0.00216 87 2PY -0.00087 0.01449 0.02904 0.00911 -0.00075 88 2PZ -0.00003 0.00047 0.00189 -0.00077 0.00705 89 3S 0.00063 -0.00918 0.00729 0.00430 -0.00009 90 3PX 0.00108 -0.01078 -0.00003 0.00404 -0.00010 91 3PY 0.00082 -0.00775 0.00057 0.00068 -0.00047 92 3PZ -0.00002 0.00022 0.00061 -0.00027 0.00899 93 4XX -0.00006 0.00114 -0.00117 0.00413 0.00050 94 4YY -0.00002 0.00048 0.00168 -0.00121 -0.00004 95 4ZZ 0.00000 -0.00035 -0.00035 -0.00077 0.00010 96 4XY -0.00025 0.00361 0.00346 0.00161 0.00007 97 4XZ 0.00000 0.00005 0.00011 -0.00012 0.00188 98 4YZ -0.00002 0.00024 0.00050 0.00006 0.00134 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 101 2PX 0.00000 -0.00004 -0.00007 -0.00005 -0.00008 102 2PY 0.00000 -0.00002 -0.00006 0.00000 0.00001 103 2PZ 0.00000 0.00000 -0.00006 0.00002 0.00002 104 3S 0.00001 -0.00012 -0.00072 0.00023 -0.00052 105 3PX 0.00009 -0.00162 -0.00156 -0.00142 -0.00284 106 3PY 0.00006 -0.00106 -0.00213 0.00002 0.00036 107 3PZ 0.00001 -0.00021 -0.00162 0.00070 0.00009 108 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00003 -0.00002 -0.00008 0.00000 116 2PX 0.00000 -0.00001 0.00000 -0.00004 0.00001 117 2PY 0.00000 -0.00014 -0.00011 -0.00029 -0.00003 118 2PZ 0.00000 -0.00001 -0.00001 -0.00006 0.00000 119 3S 0.00011 -0.00200 -0.00097 -0.00342 -0.00022 120 3PX -0.00002 0.00020 -0.00003 0.00005 -0.00006 121 3PY 0.00019 -0.00307 -0.00158 -0.00400 -0.00061 122 3PZ 0.00003 -0.00037 -0.00011 -0.00121 -0.00026 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00009 0.00006 0.00019 -0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00012 0.00001 -0.00014 0.00003 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00008 0.00002 0.00002 -0.00004 6 7 8 9 10 6 3S 0.70628 7 3PX 0.00000 0.16977 8 3PY 0.00000 0.00000 0.21624 9 3PZ 0.00000 0.00000 0.00000 0.29535 10 4XX -0.00621 0.00000 0.00000 0.00000 0.00129 11 4YY -0.00206 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00748 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00038 -0.00204 -0.00019 -0.00026 -0.00015 17 2S -0.00195 0.02158 0.00155 0.00340 0.00235 18 2PX 0.02686 0.02520 0.00223 0.00805 0.00027 19 2PY -0.00002 0.00198 -0.00231 0.00038 0.00042 20 2PZ 0.00478 0.00767 0.00039 -0.00413 0.00142 21 3S -0.05530 0.01294 0.00222 -0.00090 0.00361 22 3PX -0.00528 0.00158 -0.00272 0.01529 0.00034 23 3PY -0.00056 0.00008 0.00058 0.00089 0.00027 24 3PZ -0.00056 0.00372 0.00019 -0.00280 0.00096 25 4XX 0.00494 -0.00035 -0.00008 0.00324 0.00010 26 4YY -0.00159 -0.00155 -0.00011 -0.00020 0.00000 27 4ZZ -0.00090 0.00111 0.00020 -0.00105 -0.00011 28 4XY 0.00015 -0.00004 0.00179 0.00025 -0.00001 29 4XZ 0.00079 0.00086 0.00021 0.00108 -0.00002 30 4YZ 0.00002 0.00010 0.00016 0.00005 -0.00003 31 3 C 1S 0.00003 0.00020 0.00006 0.00002 0.00000 32 2S -0.00086 -0.00439 -0.00123 -0.00041 0.00002 33 2PX -0.00080 -0.00289 -0.00157 -0.00056 0.00004 34 2PY -0.00019 -0.00130 -0.00007 -0.00031 0.00002 35 2PZ -0.00005 -0.00047 -0.00027 0.00074 0.00000 36 3S -0.00096 -0.01624 -0.00693 -0.00283 0.00010 37 3PX -0.00222 -0.00035 -0.00163 -0.00056 -0.00008 38 3PY 0.00007 -0.00460 0.00076 -0.00126 0.00004 39 3PZ 0.00027 -0.00244 -0.00136 0.00726 0.00003 40 4XX 0.00009 0.00069 0.00015 0.00002 0.00000 41 4YY 0.00001 -0.00009 0.00000 0.00000 0.00000 42 4ZZ 0.00004 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 44 4XZ -0.00002 -0.00009 -0.00002 0.00002 0.00000 45 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00008 -0.00002 -0.00001 0.00000 48 2PX -0.00009 0.00025 -0.00011 -0.00011 0.00000 49 2PY 0.00000 0.00008 0.00003 0.00003 0.00000 50 2PZ -0.00004 -0.00011 0.00002 0.00007 0.00000 51 3S 0.00020 -0.00012 -0.00101 -0.00162 0.00000 52 3PX -0.00080 0.00167 -0.00005 0.00017 -0.00002 53 3PY 0.00008 0.00063 0.00010 0.00011 -0.00002 54 3PZ -0.00023 -0.00064 0.00000 0.00011 0.00000 55 4XX 0.00001 0.00003 0.00006 0.00007 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00001 0.00000 57 4ZZ -0.00001 -0.00003 -0.00001 0.00001 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 60 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 61 5 H 1S -0.00172 0.00058 0.00009 -0.00506 -0.00003 62 2S -0.00341 0.00363 0.00023 -0.01792 -0.00049 63 6 H 1S -0.00234 -0.00115 -0.00155 -0.00148 0.00008 64 2S -0.00291 -0.00281 -0.00491 -0.00499 0.00018 65 7 H 1S 0.04699 -0.00053 0.04675 0.03229 -0.00116 66 2S -0.04160 -0.00106 0.02936 0.01486 -0.00140 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00004 0.00001 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00011 0.00095 0.00015 -0.00002 0.00000 73 3PX 0.00001 0.00084 0.00017 -0.00003 0.00000 74 3PY 0.00003 0.00003 0.00000 0.00000 0.00000 75 3PZ -0.00002 -0.00003 0.00000 0.00003 0.00000 76 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 -0.00019 -0.00004 -0.00001 0.00000 84 10 C 1S -0.00034 -0.00243 -0.00168 -0.00015 -0.00006 85 2S 0.00326 0.01934 0.01674 0.00123 0.00075 86 2PX 0.02347 0.00137 0.03121 0.00143 -0.00120 87 2PY 0.02654 0.02592 -0.00061 -0.00036 0.00140 88 2PZ -0.00001 0.00099 -0.00097 0.01738 0.00000 89 3S -0.04370 0.00674 0.00143 -0.00003 0.00073 90 3PX -0.03811 0.00154 0.00181 -0.00036 0.00016 91 3PY -0.03857 -0.00253 0.00568 -0.00083 0.00110 92 3PZ 0.00025 0.00096 -0.00061 0.01585 0.00018 93 4XX 0.00634 -0.00149 0.00628 0.00088 -0.00001 94 4YY -0.00075 0.00125 -0.00218 -0.00026 -0.00013 95 4ZZ -0.00297 -0.00036 -0.00291 -0.00023 -0.00001 96 4XY 0.00427 0.00035 0.00003 -0.00001 -0.00021 97 4XZ 0.00004 0.00003 -0.00011 0.00196 0.00002 98 4YZ 0.00040 0.00025 0.00000 0.00140 -0.00002 99 11 O 1S 0.00001 0.00002 -0.00002 0.00003 0.00000 100 2S -0.00014 -0.00032 0.00024 -0.00032 0.00001 101 2PX -0.00525 0.00042 -0.00252 -0.00207 0.00005 102 2PY -0.00317 -0.00254 0.00017 0.00026 0.00002 103 2PZ 0.00048 -0.00126 0.00060 -0.00014 0.00002 104 3S -0.00015 -0.00174 0.00205 -0.00332 0.00004 105 3PX -0.02389 0.00125 -0.00803 -0.00909 0.00066 106 3PY -0.01559 -0.00934 0.00125 0.00120 0.00037 107 3PZ 0.00262 -0.00519 0.00277 -0.00401 0.00030 108 4XX -0.00045 0.00023 -0.00014 -0.00006 0.00001 109 4YY 0.00017 0.00006 -0.00003 -0.00001 0.00000 110 4ZZ 0.00009 -0.00013 0.00004 0.00012 0.00000 111 4XY -0.00017 -0.00009 -0.00002 0.00003 0.00001 112 4XZ -0.00008 0.00003 -0.00001 -0.00001 0.00001 113 4YZ -0.00006 -0.00001 0.00000 0.00000 0.00000 114 12 C 1S 0.00009 0.00004 0.00013 0.00000 0.00000 115 2S -0.00226 -0.00050 -0.00252 0.00002 0.00000 116 2PX -0.00019 -0.00003 -0.00076 0.00009 0.00000 117 2PY -0.00638 -0.00254 -0.00418 0.00003 0.00000 118 2PZ -0.00078 -0.00023 -0.00125 -0.00027 0.00000 119 3S -0.02545 -0.00509 -0.01563 -0.00007 0.00003 120 3PX 0.00213 -0.00044 0.00026 -0.00019 -0.00003 121 3PY -0.02485 -0.00684 -0.00976 -0.00058 -0.00012 122 3PZ -0.00365 -0.00054 -0.00414 -0.00208 -0.00001 123 4XX 0.00011 0.00002 0.00008 -0.00001 0.00000 124 4YY -0.00001 0.00009 -0.00002 0.00010 0.00000 125 4ZZ 0.00001 -0.00001 0.00005 -0.00002 0.00000 126 4XY 0.00004 0.00000 0.00018 -0.00002 0.00000 127 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YZ -0.00004 -0.00003 0.00003 0.00002 0.00000 129 13 H 1S 0.00003 0.00002 0.00007 0.00000 0.00000 130 2S 0.00191 0.00054 0.00199 -0.00010 0.00000 131 14 H 1S 0.00006 0.00001 -0.00043 0.00002 0.00000 132 2S 0.00213 0.00006 -0.00117 0.00011 0.00001 133 15 H 1S 0.00002 -0.00001 0.00020 -0.00036 0.00000 134 2S 0.00279 0.00050 0.00082 -0.00035 -0.00002 11 12 13 14 15 11 4YY 0.00061 12 4ZZ 0.00012 0.00084 13 4XY 0.00000 0.00000 0.00066 14 4XZ 0.00000 0.00000 0.00000 0.00046 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 C 1S 0.00000 0.00000 -0.00001 -0.00006 0.00000 17 2S -0.00023 -0.00019 0.00015 0.00065 0.00000 18 2PX -0.00042 -0.00046 0.00039 0.00066 0.00008 19 2PY 0.00002 -0.00006 0.00116 0.00006 0.00028 20 2PZ -0.00010 -0.00004 0.00005 0.00018 0.00001 21 3S -0.00053 -0.00012 0.00006 0.00025 -0.00002 22 3PX -0.00043 -0.00020 0.00004 0.00005 0.00001 23 3PY -0.00005 -0.00009 0.00070 0.00001 0.00019 24 3PZ -0.00010 -0.00037 0.00000 0.00030 0.00002 25 4XX -0.00003 -0.00016 -0.00001 0.00001 0.00000 26 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00002 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00009 -0.00001 -0.00008 29 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00001 0.00003 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 -0.00005 0.00002 0.00002 -0.00001 37 3PX -0.00002 -0.00001 0.00005 0.00002 0.00001 38 3PY -0.00002 -0.00003 0.00000 0.00001 0.00000 39 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00001 0.00001 0.00001 0.00001 0.00002 53 3PY -0.00001 0.00001 0.00001 0.00000 0.00000 54 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00006 0.00003 0.00006 0.00003 62 2S 0.00013 0.00060 0.00007 0.00011 0.00011 63 6 H 1S 0.00000 0.00000 0.00006 0.00003 0.00002 64 2S -0.00003 -0.00001 0.00019 0.00003 0.00007 65 7 H 1S 0.00188 0.00171 0.00006 0.00000 0.00439 66 2S 0.00175 0.00212 0.00001 -0.00001 0.00043 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00005 0.00000 -0.00019 -0.00001 -0.00001 85 2S 0.00073 -0.00033 0.00191 0.00006 0.00011 86 2PX 0.00098 -0.00034 0.00068 0.00004 0.00018 87 2PY -0.00073 -0.00039 0.00034 0.00018 0.00007 88 2PZ 0.00010 0.00003 0.00006 0.00071 0.00072 89 3S 0.00084 -0.00026 0.00048 -0.00001 0.00004 90 3PX 0.00059 0.00026 0.00001 0.00000 0.00005 91 3PY -0.00013 0.00032 0.00002 0.00000 0.00000 92 3PZ -0.00003 -0.00007 0.00002 0.00021 0.00018 93 4XX -0.00018 -0.00003 -0.00007 0.00000 0.00002 94 4YY 0.00004 0.00002 -0.00002 -0.00001 -0.00002 95 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 96 4XY -0.00002 -0.00006 0.00006 0.00001 0.00000 97 4XZ -0.00001 0.00001 0.00001 -0.00004 -0.00004 98 4YZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00001 0.00003 0.00001 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00003 -0.00002 0.00000 -0.00001 0.00000 105 3PX -0.00002 0.00010 0.00007 0.00028 0.00008 106 3PY 0.00001 0.00007 0.00001 0.00000 0.00000 107 3PZ -0.00009 -0.00002 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00002 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00009 0.00000 0.00002 0.00001 0.00002 118 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 119 3S 0.00033 0.00014 -0.00002 0.00001 0.00006 120 3PX 0.00007 -0.00001 0.00000 0.00000 0.00001 121 3PY 0.00064 0.00017 0.00002 0.00004 0.00012 122 3PZ 0.00013 0.00001 0.00000 0.00000 -0.00003 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00004 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05038 17 2S -0.01182 0.30904 18 2PX 0.00000 0.00000 0.36344 19 2PY 0.00000 0.00000 0.00000 0.42447 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40924 21 3S -0.03523 0.23784 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07258 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11492 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10922 25 4XX -0.00122 -0.00328 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00084 0.00000 0.00000 0.00000 27 4ZZ -0.00133 -0.00207 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 -0.00020 -0.00053 -0.00041 -0.00057 32 2S -0.00022 0.00627 0.01132 0.00893 0.01280 33 2PX -0.00042 0.00854 0.00525 0.01101 0.01403 34 2PY -0.00031 0.00619 0.01085 0.00116 0.01218 35 2PZ -0.00040 0.00773 0.01247 0.01146 0.00479 36 3S 0.00025 0.00361 0.01178 0.01034 0.01372 37 3PX 0.00104 -0.00466 -0.00024 0.00091 0.00094 38 3PY 0.00023 0.00033 0.00313 -0.00111 0.00275 39 3PZ -0.00002 0.00253 0.00511 0.00345 -0.00139 40 4XX 0.00000 -0.00022 -0.00073 -0.00009 -0.00033 41 4YY -0.00001 0.00032 0.00065 -0.00026 0.00062 42 4ZZ -0.00001 0.00023 0.00003 0.00039 -0.00054 43 4XY -0.00004 0.00072 0.00033 0.00007 0.00112 44 4XZ -0.00008 0.00138 0.00076 0.00178 0.00062 45 4YZ -0.00003 0.00050 0.00077 -0.00010 0.00008 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00004 48 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00004 49 2PY 0.00000 -0.00002 -0.00002 -0.00001 -0.00011 50 2PZ 0.00000 -0.00003 -0.00002 -0.00009 -0.00008 51 3S 0.00000 -0.00001 0.00009 -0.00025 -0.00046 52 3PX 0.00002 -0.00050 0.00022 -0.00074 -0.00114 53 3PY 0.00002 -0.00059 -0.00043 -0.00005 -0.00229 54 3PZ 0.00003 -0.00083 -0.00029 -0.00192 -0.00111 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00173 0.02869 0.00078 0.02437 0.07395 62 2S -0.00050 0.01004 0.00061 0.01267 0.04061 63 6 H 1S -0.00175 0.02880 0.01805 0.07724 0.00434 64 2S -0.00063 0.01040 0.00871 0.04395 0.00253 65 7 H 1S 0.00000 -0.00025 -0.00052 -0.00024 -0.00032 66 2S 0.00010 -0.00162 -0.00215 -0.00184 -0.00260 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00002 -0.00010 -0.00002 -0.00001 69 2PX 0.00000 -0.00008 -0.00023 -0.00009 -0.00003 70 2PY 0.00000 -0.00001 -0.00005 0.00001 -0.00001 71 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 72 3S 0.00006 -0.00173 -0.00411 -0.00098 -0.00051 73 3PX 0.00010 -0.00247 -0.00367 -0.00161 -0.00062 74 3PY 0.00001 -0.00023 -0.00073 -0.00005 -0.00010 75 3PZ 0.00000 0.00003 0.00015 -0.00004 -0.00028 76 4XX 0.00000 0.00003 0.00012 0.00005 0.00002 77 4YY 0.00000 0.00001 0.00002 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 80 4XZ 0.00000 0.00001 0.00002 0.00001 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00020 0.00054 0.00017 0.00015 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00004 -0.00023 -0.00002 -0.00001 86 2PX 0.00000 -0.00015 -0.00058 -0.00005 -0.00009 87 2PY 0.00000 -0.00002 -0.00013 0.00000 -0.00001 88 2PZ 0.00000 -0.00002 -0.00010 0.00000 0.00000 89 3S 0.00003 -0.00072 -0.00217 -0.00061 -0.00021 90 3PX 0.00010 -0.00072 0.00004 -0.00111 -0.00021 91 3PY -0.00002 0.00022 -0.00009 0.00004 -0.00003 92 3PZ 0.00002 -0.00012 -0.00015 -0.00002 -0.00025 93 4XX 0.00000 0.00001 0.00007 0.00001 0.00001 94 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00001 -0.00003 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00001 0.00000 0.00000 105 3PX 0.00000 0.00002 0.00007 0.00000 0.00002 106 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 117 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00004 0.00010 -0.00003 0.00000 120 3PX 0.00001 -0.00019 -0.00014 0.00010 0.00000 121 3PY 0.00000 -0.00002 -0.00001 0.00016 0.00000 122 3PZ 0.00000 0.00000 0.00001 0.00001 -0.00012 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00010 -0.00005 -0.00020 0.00001 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00006 -0.00003 -0.00006 0.00000 21 22 23 24 25 21 3S 0.39251 22 3PX 0.00000 0.06930 23 3PY 0.00000 0.00000 0.10404 24 3PZ 0.00000 0.00000 0.00000 0.10146 25 4XX -0.00381 0.00000 0.00000 0.00000 0.00202 26 4YY 0.00036 0.00000 0.00000 0.00000 -0.00018 27 4ZZ -0.00137 0.00000 0.00000 0.00000 -0.00029 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 -0.00037 0.00042 -0.00035 -0.00103 -0.00001 32 2S 0.01085 -0.00159 0.00539 0.01374 0.00028 33 2PX 0.00546 -0.00043 0.00483 0.00669 -0.00029 34 2PY 0.00839 0.00567 -0.00192 0.00647 0.00028 35 2PZ 0.01403 0.00808 0.00663 -0.00239 0.00027 36 3S 0.00119 -0.00362 0.00626 0.01444 0.00086 37 3PX -0.02354 0.00259 -0.00252 -0.00415 -0.00016 38 3PY -0.00850 -0.00134 -0.00022 -0.00062 0.00039 39 3PZ -0.00406 -0.00113 0.00061 -0.00275 0.00049 40 4XX -0.00109 -0.00065 -0.00002 -0.00087 0.00003 41 4YY 0.00218 0.00117 -0.00029 0.00141 -0.00001 42 4ZZ 0.00020 0.00054 0.00043 -0.00078 -0.00007 43 4XY 0.00076 -0.00004 -0.00002 0.00042 0.00000 44 4XZ 0.00172 -0.00006 0.00064 -0.00015 -0.00003 45 4YZ 0.00043 0.00012 0.00000 -0.00003 -0.00003 46 4 O 1S 0.00002 -0.00001 0.00001 0.00004 0.00000 47 2S -0.00049 -0.00007 -0.00027 -0.00084 0.00000 48 2PX -0.00143 0.00043 -0.00078 -0.00166 0.00000 49 2PY -0.00209 -0.00058 -0.00047 -0.00278 0.00000 50 2PZ -0.00213 -0.00114 -0.00168 -0.00131 0.00000 51 3S -0.00022 0.00094 0.00021 -0.00117 0.00002 52 3PX -0.00676 0.00265 -0.00288 -0.00600 -0.00001 53 3PY -0.00914 -0.00160 -0.00080 -0.00931 -0.00003 54 3PZ -0.00844 -0.00298 -0.00505 -0.00317 -0.00005 55 4XX 0.00016 0.00002 0.00007 0.00010 0.00000 56 4YY -0.00014 -0.00002 -0.00005 -0.00018 0.00000 57 4ZZ -0.00026 -0.00017 -0.00014 -0.00009 0.00000 58 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00006 0.00001 -0.00001 -0.00005 0.00000 60 4YZ -0.00017 -0.00006 -0.00004 -0.00009 0.00000 61 5 H 1S 0.03640 0.00037 0.01824 0.04835 -0.00131 62 2S 0.00457 0.00035 0.01441 0.04217 -0.00312 63 6 H 1S 0.03712 0.01238 0.05096 0.00193 -0.00096 64 2S 0.00549 0.00942 0.04508 0.00220 -0.00129 65 7 H 1S -0.00359 -0.00349 -0.00184 -0.00161 -0.00005 66 2S -0.00345 -0.00206 -0.00395 -0.00405 -0.00057 67 8 O 1S 0.00018 -0.00002 0.00002 0.00003 0.00000 68 2S -0.00275 0.00018 -0.00031 -0.00045 0.00001 69 2PX -0.00267 -0.00175 -0.00143 -0.00054 0.00002 70 2PY -0.00064 -0.00084 -0.00022 -0.00015 0.00000 71 2PZ -0.00051 0.00052 -0.00011 0.00006 0.00000 72 3S -0.02409 -0.00482 -0.00343 -0.00338 0.00009 73 3PX -0.01196 -0.00473 -0.00488 -0.00185 0.00033 74 3PY -0.00184 -0.00252 -0.00195 -0.00034 0.00009 75 3PZ -0.00165 0.00200 -0.00026 -0.00052 0.00000 76 4XX 0.00029 0.00033 0.00017 0.00012 0.00000 77 4YY 0.00026 0.00028 -0.00002 0.00006 0.00000 78 4ZZ 0.00039 -0.00017 0.00011 0.00001 0.00000 79 4XY 0.00008 0.00009 -0.00002 0.00002 0.00000 80 4XZ 0.00004 0.00007 0.00003 -0.00004 0.00000 81 4YZ 0.00002 0.00001 0.00000 -0.00001 0.00000 82 9 H 1S 0.00033 0.00018 0.00008 0.00012 0.00000 83 2S 0.00362 0.00198 0.00096 0.00121 -0.00001 84 10 C 1S 0.00001 0.00010 0.00005 0.00000 0.00000 85 2S -0.00004 -0.00220 -0.00063 0.00006 0.00000 86 2PX -0.00169 -0.00471 0.00010 -0.00075 0.00001 87 2PY 0.00010 -0.00041 0.00011 -0.00001 0.00001 88 2PZ -0.00030 -0.00041 0.00011 -0.00015 0.00001 89 3S -0.00211 -0.00210 -0.00234 -0.00052 -0.00008 90 3PX -0.00025 0.00257 -0.00217 -0.00065 -0.00005 91 3PY 0.00143 0.00134 -0.00002 -0.00001 -0.00004 92 3PZ 0.00029 0.00007 -0.00002 -0.00140 0.00009 93 4XX 0.00005 -0.00038 0.00012 0.00007 0.00000 94 4YY -0.00004 -0.00007 0.00003 -0.00003 0.00000 95 4ZZ 0.00003 0.00035 -0.00001 0.00001 0.00000 96 4XY -0.00012 -0.00017 0.00000 -0.00004 0.00000 97 4XZ 0.00000 0.00016 -0.00002 -0.00001 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00001 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00000 0.00000 101 2PX 0.00005 0.00024 -0.00001 0.00002 0.00000 102 2PY 0.00001 0.00002 0.00000 0.00000 0.00000 103 2PZ 0.00001 -0.00003 0.00000 0.00001 0.00000 104 3S -0.00005 -0.00001 0.00001 0.00007 0.00000 105 3PX 0.00072 0.00221 -0.00010 0.00026 0.00000 106 3PY 0.00016 0.00020 -0.00005 0.00005 0.00000 107 3PZ 0.00012 -0.00035 0.00001 0.00003 0.00000 108 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 115 2S 0.00004 0.00022 -0.00010 -0.00001 0.00000 116 2PX -0.00027 0.00016 -0.00006 -0.00002 0.00000 117 2PY -0.00020 0.00007 -0.00007 -0.00001 0.00000 118 2PZ 0.00001 0.00000 0.00001 -0.00014 0.00000 119 3S 0.00175 0.00183 0.00055 -0.00004 -0.00004 120 3PX -0.00116 -0.00019 0.00091 -0.00004 0.00000 121 3PY -0.00052 0.00064 0.00050 -0.00001 -0.00009 122 3PZ 0.00003 0.00002 0.00004 -0.00074 0.00000 123 4XX 0.00003 0.00000 0.00004 0.00000 0.00000 124 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 126 4XY 0.00001 -0.00001 0.00001 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00004 -0.00018 0.00012 -0.00001 0.00000 131 14 H 1S 0.00002 0.00007 0.00009 0.00003 0.00000 132 2S -0.00025 0.00007 0.00006 0.00010 0.00001 133 15 H 1S -0.00019 0.00013 -0.00024 -0.00020 0.00000 134 2S -0.00171 0.00068 -0.00096 -0.00025 0.00001 26 27 28 29 30 26 4YY 0.00113 27 4ZZ 0.00000 0.00145 28 4XY 0.00000 0.00000 0.00168 29 4XZ 0.00000 0.00000 0.00000 0.00160 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 31 3 C 1S 0.00000 -0.00001 -0.00004 -0.00006 -0.00004 32 2S 0.00003 0.00003 0.00088 0.00119 0.00070 33 2PX 0.00010 0.00002 0.00031 0.00049 0.00075 34 2PY -0.00018 -0.00010 0.00009 0.00109 0.00008 35 2PZ 0.00004 -0.00037 0.00098 0.00039 0.00014 36 3S -0.00007 -0.00058 0.00054 0.00071 0.00030 37 3PX 0.00031 0.00019 -0.00001 -0.00001 0.00015 38 3PY -0.00032 0.00021 -0.00005 0.00033 -0.00003 39 3PZ 0.00050 -0.00058 0.00030 -0.00007 -0.00004 40 4XX -0.00005 -0.00001 0.00000 -0.00004 -0.00006 41 4YY 0.00002 -0.00009 -0.00001 -0.00005 0.00001 42 4ZZ -0.00002 0.00003 -0.00004 0.00001 -0.00004 43 4XY -0.00001 -0.00005 0.00001 0.00001 0.00001 44 4XZ -0.00005 -0.00001 0.00004 0.00004 -0.00002 45 4YZ 0.00001 -0.00001 -0.00001 0.00001 0.00001 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 51 3S 0.00001 -0.00004 0.00000 0.00001 0.00000 52 3PX 0.00004 0.00004 0.00001 0.00001 0.00004 53 3PY -0.00006 0.00035 -0.00001 0.00004 -0.00005 54 3PZ 0.00023 0.00000 -0.00002 -0.00003 0.00018 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00008 0.00405 0.00005 0.00001 0.00308 62 2S -0.00020 0.00417 0.00001 -0.00001 0.00059 63 6 H 1S 0.00376 -0.00072 0.00300 0.00014 0.00055 64 2S 0.00320 -0.00125 0.00060 0.00004 0.00012 65 7 H 1S 0.00001 0.00004 0.00005 0.00002 0.00004 66 2S 0.00016 0.00042 0.00010 -0.00003 0.00012 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00005 -0.00007 -0.00006 -0.00001 73 3PX 0.00001 -0.00001 0.00004 -0.00005 0.00000 74 3PY -0.00003 0.00002 0.00000 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00001 0.00004 0.00000 76 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00001 0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00004 0.00001 0.00001 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00009 -0.00002 0.00005 -0.00003 0.00001 90 3PX 0.00010 -0.00005 0.00006 0.00001 0.00001 91 3PY 0.00001 0.00000 0.00001 -0.00002 0.00000 92 3PZ 0.00000 -0.00003 -0.00001 0.00003 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 0.00001 -0.00003 0.00000 0.00000 120 3PX 0.00001 -0.00001 0.00003 0.00000 0.00000 121 3PY 0.00003 0.00002 -0.00003 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00003 -0.00002 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05262 32 2S -0.01676 0.37553 33 2PX 0.00000 0.00000 0.36566 34 2PY 0.00000 0.00000 0.00000 0.33823 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40140 36 3S -0.02161 0.18436 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.03973 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06994 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03331 40 4XX -0.00101 -0.00770 0.00000 0.00000 0.00000 41 4YY -0.00089 -0.01115 0.00000 0.00000 0.00000 42 4ZZ -0.00113 -0.00538 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 O 1S 0.00000 -0.00030 -0.00014 -0.00048 -0.00160 47 2S -0.00021 0.00501 0.00146 0.00699 0.02277 48 2PX -0.00016 0.00394 0.00743 0.00087 0.00991 49 2PY -0.00046 0.01019 0.00090 0.00170 0.04327 50 2PZ -0.00153 0.03484 0.01004 0.04333 0.03443 51 3S 0.00007 -0.02144 0.00249 -0.00074 -0.00061 52 3PX -0.00086 0.00713 0.01337 -0.00017 0.00706 53 3PY -0.00163 0.01271 0.00036 0.01636 0.03615 54 3PZ -0.00579 0.04602 0.00862 0.03586 0.00992 55 4XX 0.00002 -0.00047 0.00016 -0.00010 0.00000 56 4YY 0.00001 0.00029 -0.00010 -0.00010 0.00216 57 4ZZ -0.00045 0.00491 0.00133 0.00587 0.00108 58 4XY -0.00004 0.00024 0.00044 0.00004 0.00080 59 4XZ -0.00013 0.00072 0.00136 0.00065 0.00098 60 4YZ -0.00038 0.00217 0.00054 0.00018 0.00324 61 5 H 1S 0.00000 -0.00021 -0.00015 -0.00006 -0.00026 62 2S 0.00023 -0.00395 -0.00189 -0.00042 -0.00427 63 6 H 1S 0.00000 -0.00019 -0.00008 -0.00016 -0.00026 64 2S 0.00021 -0.00373 -0.00056 -0.00353 -0.00256 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00002 0.00003 0.00004 0.00000 67 8 O 1S 0.00000 -0.00006 -0.00088 0.00000 -0.00009 68 2S -0.00004 0.00134 0.01523 0.00002 0.00194 69 2PX -0.00051 0.02072 0.05220 0.00013 0.01231 70 2PY 0.00000 -0.00001 0.00009 0.00571 -0.00008 71 2PZ -0.00009 0.00408 0.01447 -0.00007 0.00001 72 3S 0.00076 -0.01842 0.01896 0.00014 -0.00352 73 3PX -0.00384 0.03321 0.04074 0.00019 0.01232 74 3PY 0.00001 -0.00007 0.00010 0.01309 -0.00009 75 3PZ -0.00108 0.00968 0.01641 -0.00008 0.00019 76 4XX -0.00028 0.00344 0.00006 -0.00001 0.00183 77 4YY 0.00000 -0.00026 -0.00070 0.00000 0.00018 78 4ZZ -0.00001 0.00041 0.00138 -0.00001 0.00000 79 4XY 0.00000 -0.00001 -0.00004 0.00164 -0.00001 80 4XZ -0.00019 0.00174 0.00313 0.00001 0.00008 81 4YZ 0.00000 0.00000 0.00000 0.00040 0.00000 82 9 H 1S 0.00000 -0.00040 -0.00176 -0.00013 0.00001 83 2S 0.00007 -0.00050 -0.00742 -0.00124 -0.00015 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00004 0.00002 0.00000 0.00000 90 3PX 0.00001 -0.00024 -0.00022 -0.00001 0.00000 91 3PY 0.00000 0.00000 -0.00001 0.00004 0.00000 92 3PZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00001 -0.00001 -0.00002 -0.00002 120 3PX 0.00000 0.00001 -0.00007 -0.00003 -0.00006 121 3PY 0.00000 -0.00002 0.00004 0.00001 0.00003 122 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 -0.00014 0.00013 0.00013 0.00010 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.19167 37 3PX 0.00000 0.06019 38 3PY 0.00000 0.00000 0.07546 39 3PZ 0.00000 0.00000 0.00000 0.06040 40 4XX -0.00466 0.00000 0.00000 0.00000 0.00447 41 4YY -0.00469 0.00000 0.00000 0.00000 -0.00015 42 4ZZ -0.00323 0.00000 0.00000 0.00000 -0.00067 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 O 1S 0.00105 0.00004 0.00014 0.00034 0.00003 47 2S -0.01771 -0.00100 -0.00325 -0.00904 -0.00093 48 2PX 0.00112 0.02631 0.00086 0.00167 0.00081 49 2PY 0.00530 0.00142 0.01500 0.00601 -0.00040 50 2PZ 0.01316 0.00243 0.00513 -0.00100 -0.00142 51 3S -0.06026 -0.00163 -0.00727 -0.02202 -0.00229 52 3PX 0.00336 0.06052 0.00112 0.00168 -0.00089 53 3PY 0.00932 0.00234 0.03621 0.00949 -0.00074 54 3PZ 0.02239 0.00373 0.00765 0.00509 -0.00251 55 4XX -0.00064 -0.00034 0.00044 0.00157 0.00002 56 4YY 0.00087 0.00019 -0.00096 0.00193 0.00002 57 4ZZ 0.00328 0.00062 0.00163 -0.00183 -0.00011 58 4XY 0.00004 0.00025 0.00008 0.00005 0.00002 59 4XZ 0.00008 0.00091 0.00006 0.00000 0.00006 60 4YZ 0.00049 0.00008 0.00066 0.00000 -0.00011 61 5 H 1S -0.00287 -0.00087 -0.00017 -0.00324 0.00001 62 2S -0.01106 -0.00074 -0.00020 -0.00949 0.00010 63 6 H 1S -0.00319 -0.00024 -0.00194 -0.00102 -0.00001 64 2S -0.01204 0.00030 -0.00508 -0.00187 -0.00009 65 7 H 1S 0.00004 -0.00003 -0.00013 0.00000 0.00000 66 2S 0.00003 0.00030 0.00012 0.00005 -0.00001 67 8 O 1S 0.00076 0.00127 0.00001 -0.00005 -0.00020 68 2S -0.01211 -0.01632 -0.00006 -0.00058 0.00384 69 2PX 0.00962 0.00023 0.00008 -0.00051 0.00344 70 2PY -0.00001 0.00010 0.01071 0.00001 0.00001 71 2PZ 0.00140 0.00128 0.00000 0.00775 0.00397 72 3S -0.05469 -0.05206 -0.00020 -0.00171 0.00740 73 3PX 0.01308 -0.00058 0.00015 -0.00276 0.00394 74 3PY -0.00009 0.00021 0.02220 0.00001 0.00002 75 3PZ 0.00372 -0.00021 0.00000 0.01864 0.00483 76 4XX 0.00258 0.00028 0.00000 0.00080 -0.00011 77 4YY -0.00015 0.00018 0.00001 0.00016 -0.00009 78 4ZZ 0.00027 0.00165 0.00000 -0.00060 0.00024 79 4XY 0.00000 0.00000 0.00066 0.00000 0.00000 80 4XZ 0.00036 0.00007 0.00000 0.00015 0.00008 81 4YZ 0.00000 0.00000 0.00028 0.00000 0.00000 82 9 H 1S -0.00211 -0.00287 0.00109 0.00032 0.00028 83 2S 0.00356 0.00740 0.00081 0.00002 -0.00062 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 -0.00015 0.00000 0.00000 0.00000 86 2PX -0.00019 -0.00019 -0.00001 -0.00004 0.00000 87 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 88 2PZ -0.00001 -0.00001 0.00000 0.00004 0.00000 89 3S -0.00011 0.00153 0.00002 0.00001 0.00002 90 3PX -0.00072 0.00102 -0.00001 0.00001 0.00006 91 3PY 0.00001 -0.00006 0.00021 0.00000 0.00000 92 3PZ -0.00007 0.00007 0.00000 0.00016 0.00000 93 4XX -0.00007 -0.00003 0.00000 -0.00001 0.00000 94 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PX 0.00010 -0.00007 0.00001 -0.00004 0.00000 106 3PY 0.00001 0.00001 -0.00001 0.00000 0.00000 107 3PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 -0.00005 0.00000 0.00000 0.00000 116 2PX 0.00006 -0.00014 0.00002 -0.00001 0.00000 117 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 118 2PZ 0.00001 0.00001 0.00001 0.00000 0.00000 119 3S 0.00009 -0.00061 -0.00011 -0.00011 -0.00001 120 3PX 0.00046 -0.00094 0.00005 -0.00022 -0.00002 121 3PY -0.00016 0.00013 -0.00002 0.00007 0.00001 122 3PZ 0.00012 0.00010 -0.00005 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00003 0.00004 0.00000 -0.00001 0.00000 131 14 H 1S 0.00011 -0.00008 0.00005 -0.00002 0.00000 132 2S 0.00002 0.00088 0.00109 0.00017 0.00003 133 15 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 134 2S 0.00006 0.00000 -0.00007 0.00020 0.00000 41 42 43 44 45 41 4YY 0.00277 42 4ZZ -0.00016 0.00336 43 4XY 0.00000 0.00000 0.00240 44 4XZ 0.00000 0.00000 0.00000 0.00490 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 46 4 O 1S 0.00001 -0.00039 -0.00004 -0.00011 -0.00035 47 2S -0.00038 0.00424 0.00042 0.00112 0.00327 48 2PX 0.00037 0.00206 0.00107 0.00402 0.00144 49 2PY 0.00031 0.00430 -0.00001 0.00143 -0.00013 50 2PZ 0.00021 -0.00300 0.00133 0.00102 0.00358 51 3S 0.00058 0.00694 0.00029 0.00063 0.00189 52 3PX 0.00075 0.00208 0.00134 0.00497 0.00056 53 3PY -0.00182 0.00427 0.00013 0.00060 0.00136 54 3PZ 0.00122 -0.00330 0.00055 0.00017 0.00058 55 4XX 0.00001 0.00001 0.00002 0.00004 -0.00004 56 4YY -0.00010 0.00024 0.00000 0.00004 0.00001 57 4ZZ 0.00009 -0.00041 0.00012 0.00007 0.00022 58 4XY 0.00000 0.00010 0.00000 0.00006 0.00000 59 4XZ 0.00000 0.00006 0.00007 0.00016 0.00010 60 4YZ 0.00002 0.00014 0.00000 0.00007 0.00001 61 5 H 1S -0.00001 0.00011 0.00000 0.00004 0.00000 62 2S -0.00047 0.00092 -0.00001 -0.00007 -0.00003 63 6 H 1S 0.00008 0.00000 0.00000 -0.00001 0.00006 64 2S 0.00064 -0.00022 -0.00006 -0.00007 0.00020 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00003 0.00002 -0.00001 0.00000 0.00000 67 8 O 1S 0.00000 0.00001 0.00000 -0.00016 0.00000 68 2S -0.00028 -0.00024 -0.00002 0.00243 0.00001 69 2PX -0.00080 -0.00069 0.00000 0.00494 0.00003 70 2PY 0.00000 -0.00001 0.00315 -0.00001 0.00066 71 2PZ -0.00006 0.00024 -0.00002 0.00011 0.00000 72 3S -0.00240 -0.00034 -0.00005 0.00368 0.00001 73 3PX -0.00395 -0.00154 0.00000 0.00193 0.00002 74 3PY 0.00001 -0.00004 0.00438 -0.00001 0.00101 75 3PZ -0.00034 -0.00124 -0.00002 0.00053 0.00000 76 4XX -0.00003 -0.00002 0.00000 -0.00004 0.00000 77 4YY 0.00003 0.00002 0.00000 -0.00006 0.00000 78 4ZZ 0.00000 -0.00006 0.00000 0.00003 0.00000 79 4XY 0.00000 0.00000 0.00006 -0.00001 0.00002 80 4XZ -0.00008 0.00001 0.00000 -0.00006 0.00000 81 4YZ 0.00000 0.00000 0.00016 0.00000 -0.00001 82 9 H 1S 0.00003 -0.00003 0.00016 0.00003 0.00000 83 2S 0.00062 0.00002 0.00024 0.00008 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00001 -0.00002 0.00000 -0.00001 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00003 -0.00003 0.00003 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07874 47 2S -0.04247 0.50199 48 2PX 0.00000 0.00000 0.77411 49 2PY 0.00000 0.00000 0.00000 0.61407 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60246 51 3S -0.04085 0.45119 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.25475 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.19210 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.16863 55 4XX -0.00039 -0.00569 0.00000 0.00000 0.00000 56 4YY -0.00042 -0.00462 0.00000 0.00000 0.00000 57 4ZZ -0.00037 -0.00562 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00003 0.00000 0.00012 -0.00007 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00001 -0.00008 0.00022 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00001 0.00002 0.00006 -0.00001 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 69 2PX 0.00000 0.00000 -0.00004 0.00001 -0.00002 70 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 2PZ 0.00000 -0.00001 -0.00006 -0.00001 0.00000 72 3S 0.00000 0.00012 -0.00326 0.00047 0.00057 73 3PX 0.00000 0.00003 -0.00240 0.00053 -0.00146 74 3PY 0.00001 -0.00011 -0.00022 -0.00059 -0.00084 75 3PZ 0.00004 -0.00066 -0.00458 -0.00055 0.00066 76 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4XZ 0.00000 0.00000 0.00001 0.00001 0.00002 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 83 2S -0.00002 0.00026 0.00252 0.00000 -0.00063 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00004 0.00020 0.00001 -0.00001 90 3PX 0.00000 0.00007 0.00033 -0.00002 0.00002 91 3PY 0.00000 -0.00001 -0.00007 0.00000 0.00001 92 3PZ 0.00000 0.00002 0.00013 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 120 3PX 0.00000 -0.00004 -0.00010 -0.00002 -0.00001 121 3PY 0.00000 0.00001 0.00002 -0.00001 0.00000 122 3PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00015 0.00036 0.00023 0.00005 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.77151 52 3PX 0.00000 0.33663 53 3PY 0.00000 0.00000 0.24275 54 3PZ 0.00000 0.00000 0.00000 0.19325 55 4XX -0.00871 0.00000 0.00000 0.00000 0.00085 56 4YY -0.00823 0.00000 0.00000 0.00000 0.00010 57 4ZZ -0.01433 0.00000 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00004 -0.00004 0.00000 62 2S -0.00021 0.00012 0.00093 -0.00085 0.00001 63 6 H 1S 0.00001 0.00000 -0.00003 0.00006 0.00000 64 2S 0.00004 0.00010 -0.00076 0.00175 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00018 0.00049 -0.00009 0.00000 67 8 O 1S -0.00001 0.00006 -0.00001 -0.00002 0.00000 68 2S 0.00028 -0.00108 0.00011 0.00012 0.00000 69 2PX -0.00037 -0.00194 0.00048 -0.00122 0.00000 70 2PY -0.00032 -0.00008 -0.00049 -0.00103 0.00000 71 2PZ -0.00124 -0.00369 -0.00075 0.00010 0.00001 72 3S 0.00247 -0.01861 0.00292 0.00449 -0.00012 73 3PX -0.00131 -0.00791 0.00256 -0.00551 0.00004 74 3PY -0.00189 -0.00069 -0.00538 -0.00436 0.00003 75 3PZ -0.00670 -0.01944 -0.00282 0.00199 0.00002 76 4XX 0.00009 0.00035 -0.00009 -0.00004 0.00000 77 4YY 0.00002 0.00021 0.00000 -0.00018 0.00000 78 4ZZ -0.00012 0.00013 -0.00012 -0.00004 0.00000 79 4XY -0.00002 -0.00002 0.00000 0.00005 0.00000 80 4XZ -0.00010 -0.00001 0.00008 0.00009 0.00000 81 4YZ -0.00006 -0.00005 -0.00001 -0.00004 0.00000 82 9 H 1S -0.00056 -0.00031 0.00000 -0.00053 0.00001 83 2S 0.00135 0.01100 -0.00001 -0.00251 0.00010 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 86 2PX -0.00002 -0.00001 0.00000 0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 89 3S 0.00041 0.00187 0.00010 -0.00006 -0.00001 90 3PX 0.00059 0.00215 -0.00011 0.00018 -0.00002 91 3PY -0.00014 -0.00042 0.00006 0.00006 0.00001 92 3PZ 0.00016 0.00094 0.00001 0.00000 0.00000 93 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PX 0.00001 -0.00008 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 2PX -0.00001 -0.00002 0.00000 -0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 119 3S -0.00019 -0.00054 -0.00010 -0.00020 0.00000 120 3PX -0.00047 -0.00069 -0.00012 -0.00018 0.00001 121 3PY 0.00007 0.00019 -0.00009 0.00005 0.00000 122 3PZ -0.00012 -0.00005 -0.00007 -0.00009 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00002 0.00000 0.00001 0.00000 131 14 H 1S -0.00004 -0.00004 -0.00002 -0.00004 0.00000 132 2S 0.00098 0.00215 0.00135 0.00039 -0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 0.00004 0.00000 0.00002 0.00000 56 57 58 59 60 56 4YY 0.00147 57 4ZZ -0.00020 0.00308 58 4XY 0.00000 0.00000 0.00054 59 4XZ 0.00000 0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 -0.00003 0.00000 0.00000 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00003 0.00000 0.00000 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 72 3S 0.00006 0.00006 -0.00003 -0.00020 0.00002 73 3PX 0.00009 -0.00007 0.00000 -0.00001 0.00000 74 3PY 0.00003 -0.00006 0.00001 -0.00002 -0.00004 75 3PZ -0.00001 0.00022 -0.00006 -0.00020 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 2S -0.00005 -0.00011 0.00000 0.00003 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00001 0.00000 90 3PX -0.00001 0.00000 0.00000 0.00001 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00003 0.00002 -0.00001 0.00003 0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21245 62 2S 0.09544 0.11875 63 6 H 1S -0.00031 -0.00477 0.21223 64 2S -0.00482 -0.01107 0.09619 0.11846 65 7 H 1S 0.00000 0.00048 -0.00002 -0.00072 0.20418 66 2S 0.00038 0.00302 -0.00078 -0.00327 0.06309 67 8 O 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 68 2S 0.00000 0.00021 0.00000 0.00025 0.00000 69 2PX 0.00000 0.00019 0.00000 -0.00005 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00032 0.00000 71 2PZ 0.00000 0.00007 0.00000 0.00002 0.00000 72 3S 0.00004 0.00279 0.00001 0.00358 0.00000 73 3PX -0.00008 0.00130 0.00008 0.00022 0.00000 74 3PY 0.00003 -0.00003 -0.00042 0.00161 0.00000 75 3PZ -0.00019 0.00026 0.00001 -0.00010 0.00000 76 4XX 0.00000 -0.00009 0.00000 -0.00011 0.00000 77 4YY 0.00000 -0.00003 0.00000 -0.00003 0.00000 78 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 79 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 -0.00002 0.00000 -0.00002 0.00000 83 2S -0.00002 -0.00047 -0.00001 -0.00046 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00014 0.00000 0.00009 -0.00037 86 2PX 0.00000 -0.00031 0.00000 0.00031 -0.00035 87 2PY 0.00000 -0.00003 0.00000 0.00007 -0.00106 88 2PZ -0.00001 -0.00032 0.00000 0.00001 0.00001 89 3S -0.00022 -0.00093 0.00008 0.00084 -0.00231 90 3PX -0.00036 -0.00168 0.00013 0.00082 -0.00240 91 3PY 0.00001 -0.00002 0.00001 -0.00017 -0.00006 92 3PZ -0.00042 -0.00131 -0.00001 -0.00007 0.00069 93 4XX 0.00000 0.00006 0.00000 0.00001 -0.00003 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00021 95 4ZZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00001 0.00003 97 4XZ 0.00000 -0.00005 0.00000 -0.00001 0.00003 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00005 0.00000 0.00000 -0.00033 105 3PX 0.00000 -0.00011 0.00000 -0.00009 -0.00084 106 3PY 0.00000 0.00000 0.00000 -0.00001 0.00003 107 3PZ 0.00000 0.00012 0.00000 0.00001 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00003 0.00000 0.00000 0.00000 116 2PX -0.00001 0.00027 0.00000 0.00002 0.00000 117 2PY 0.00000 0.00033 0.00000 -0.00001 0.00000 118 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 119 3S 0.00007 0.00108 0.00000 -0.00017 0.00013 120 3PX 0.00013 0.00210 0.00000 0.00014 0.00001 121 3PY 0.00033 0.00159 -0.00001 -0.00010 0.00034 122 3PZ -0.00018 0.00021 0.00000 0.00001 0.00006 123 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00004 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 132 2S -0.00021 -0.00128 0.00000 0.00013 0.00000 133 15 H 1S -0.00001 0.00074 0.00000 0.00001 0.00000 134 2S 0.00005 0.00276 0.00000 0.00007 0.00000 66 67 68 69 70 66 2S 0.07256 67 8 O 1S 0.00000 2.07523 68 2S 0.00000 -0.04177 0.50916 69 2PX 0.00000 0.00000 0.00000 0.57672 70 2PY 0.00000 0.00000 0.00000 0.00000 0.73369 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04039 0.44680 0.00000 0.00000 73 3PX -0.00001 0.00000 0.00000 0.16444 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.25150 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00062 0.00263 0.00000 0.00000 77 4YY 0.00000 -0.00048 -0.00248 0.00000 0.00000 78 4ZZ 0.00000 -0.00045 -0.00342 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 -0.00104 0.01812 0.02665 0.02703 83 2S 0.00000 0.00107 -0.01353 0.00887 0.00645 84 10 C 1S 0.00020 0.00000 0.00000 0.00000 0.00000 85 2S -0.00296 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00075 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00766 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00072 0.00000 0.00000 0.00000 0.00000 89 3S -0.00053 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00152 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00858 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00093 0.00000 0.00000 0.00000 0.00000 93 4XX -0.00069 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00104 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00034 0.00000 0.00000 0.00000 0.00000 96 4XY -0.00030 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00020 0.00000 0.00000 0.00000 0.00000 99 11 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 100 2S 0.00037 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00169 0.00000 0.00000 0.00000 0.00000 103 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 104 3S 0.00205 0.00000 0.00000 0.00000 0.00000 105 3PX -0.00008 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00753 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00050 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00008 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 112 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00013 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00053 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 119 3S 0.00279 0.00000 0.00000 0.00000 0.00000 120 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00422 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00087 0.00000 0.00000 0.00000 0.00000 123 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00018 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 132 2S -0.00032 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00021 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 0.71974 72 3S 0.00000 0.77983 73 3PX 0.00000 0.00000 0.19378 74 3PY 0.00000 0.00000 0.00000 0.34825 75 3PZ 0.23787 0.00000 0.00000 0.00000 0.31773 76 4XX 0.00000 0.00061 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00605 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.01134 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.03445 0.00766 0.02628 0.03161 0.04274 83 2S 0.00681 -0.06634 0.01598 0.01136 0.01183 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00002 0.00000 0.00000 90 3PX 0.00000 0.00002 0.00004 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00002 -0.00007 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XX 0.00090 77 4YY 0.00007 0.00120 78 4ZZ -0.00007 -0.00005 0.00300 79 4XY 0.00000 0.00000 0.00000 0.00106 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00172 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00053 0.00184 0.00419 0.00139 0.00221 83 2S 0.00012 0.00202 0.00286 0.00012 0.00022 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00188 82 9 H 1S 0.00353 0.18931 83 2S 0.00026 0.05284 0.05823 84 10 C 1S 0.00000 0.00000 0.00000 2.05168 85 2S 0.00000 0.00000 0.00000 -0.01609 0.36743 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.01962 0.15984 90 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00107 -0.00589 94 4YY 0.00000 0.00000 0.00000 -0.00103 -0.00797 95 4ZZ 0.00000 0.00000 0.00000 -0.00093 -0.01022 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00029 100 2S 0.00000 0.00000 0.00000 -0.00018 0.00438 101 2PX 0.00000 0.00000 0.00000 -0.00122 0.02953 102 2PY 0.00000 0.00000 0.00000 -0.00007 0.00180 103 2PZ 0.00000 0.00000 0.00000 -0.00064 0.01556 104 3S 0.00000 0.00000 0.00000 -0.00058 -0.01339 105 3PX 0.00000 0.00000 0.00000 -0.00568 0.04524 106 3PY 0.00000 0.00000 0.00000 -0.00020 0.00184 107 3PZ 0.00000 0.00000 0.00000 -0.00281 0.02290 108 4XX 0.00000 0.00000 0.00000 -0.00027 0.00336 109 4YY 0.00000 0.00000 0.00000 0.00002 -0.00064 110 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00082 111 4XY 0.00000 0.00000 0.00000 -0.00006 0.00041 112 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00296 113 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00020 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 115 2S 0.00000 0.00000 0.00000 -0.00021 0.00594 116 2PX 0.00000 0.00000 0.00000 -0.00001 0.00020 117 2PY 0.00000 0.00000 0.00000 -0.00113 0.02390 118 2PZ 0.00000 0.00000 0.00000 -0.00039 0.00812 119 3S 0.00000 0.00000 0.00000 0.00014 0.00355 120 3PX 0.00000 0.00000 0.00000 -0.00006 0.00059 121 3PY 0.00000 0.00000 0.00000 -0.00110 0.01608 122 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00623 123 4XX 0.00000 0.00000 0.00000 0.00000 -0.00030 124 4YY 0.00000 0.00000 0.00000 -0.00007 0.00159 125 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00134 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 130 2S 0.00000 0.00000 0.00000 0.00024 -0.00413 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 132 2S 0.00000 0.00000 0.00000 0.00014 -0.00254 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 134 2S 0.00000 0.00000 0.00000 0.00015 -0.00260 86 87 88 89 90 86 2PX 0.38376 87 2PY 0.00000 0.38508 88 2PZ 0.00000 0.00000 0.34692 89 3S 0.00000 0.00000 0.00000 0.14675 90 3PX 0.02732 0.00000 0.00000 0.00000 0.04452 91 3PY 0.00000 0.03424 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.05743 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00606 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00180 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00387 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S -0.00126 -0.00010 -0.00069 0.00106 -0.00005 100 2S 0.01839 0.00158 0.01024 -0.01768 -0.00390 101 2PX 0.02165 0.00261 0.04905 0.01369 0.00041 102 2PY 0.00282 0.00821 0.00599 -0.00013 0.00261 103 2PZ 0.04926 0.00592 -0.00212 0.00636 0.01068 104 3S -0.00146 -0.00003 -0.00058 -0.05995 -0.00888 105 3PX 0.00483 0.00129 0.04128 0.02703 0.00998 106 3PY 0.00155 0.01616 0.00556 -0.00120 0.00457 107 3PZ 0.04101 0.00552 0.00509 0.01169 0.01710 108 4XX 0.00037 0.00047 0.00658 0.00250 -0.00172 109 4YY -0.00039 0.00009 -0.00007 -0.00025 0.00054 110 4ZZ 0.00388 0.00047 -0.00053 0.00122 0.00251 111 4XY 0.00020 0.00167 0.00072 0.00007 0.00000 112 4XZ 0.00305 0.00066 0.00015 0.00057 -0.00001 113 4YZ 0.00039 0.00084 0.00002 0.00004 0.00004 114 12 C 1S -0.00001 -0.00091 -0.00032 -0.00016 -0.00008 115 2S 0.00014 0.01662 0.00591 0.00693 0.00069 116 2PX 0.00115 0.00033 0.00032 0.00016 -0.00087 117 2PY 0.00052 0.03838 0.02214 0.02426 0.00123 118 2PZ 0.00037 0.02115 0.00088 0.00898 0.00045 119 3S 0.00071 0.02798 0.01067 0.01045 0.00236 120 3PX 0.00333 0.00021 0.00011 0.00073 -0.00512 121 3PY 0.00073 0.01352 0.01616 0.02338 0.00127 122 3PZ 0.00025 0.01434 -0.00234 0.00957 0.00052 123 4XX 0.00001 -0.00055 -0.00022 -0.00097 -0.00004 124 4YY 0.00004 0.00046 0.00139 0.00156 0.00002 125 4ZZ -0.00001 -0.00014 -0.00019 -0.00031 0.00003 126 4XY 0.00060 0.00003 0.00001 0.00002 0.00017 127 4XZ 0.00023 0.00001 0.00000 0.00000 0.00005 128 4YZ 0.00003 0.00171 0.00007 0.00051 0.00003 129 13 H 1S -0.00001 -0.00039 -0.00006 -0.00193 0.00014 130 2S -0.00085 -0.00441 -0.00046 -0.01013 0.00231 131 14 H 1S -0.00002 -0.00029 -0.00006 -0.00147 -0.00081 132 2S -0.00100 -0.00447 -0.00033 -0.00434 -0.00309 133 15 H 1S -0.00002 -0.00021 -0.00016 -0.00192 -0.00011 134 2S -0.00018 -0.00189 -0.00370 -0.00719 -0.00037 91 92 93 94 95 91 3PY 0.06590 92 3PZ 0.00000 0.05750 93 4XX 0.00000 0.00000 0.00399 94 4YY 0.00000 0.00000 -0.00042 0.00282 95 4ZZ 0.00000 0.00000 -0.00056 0.00019 0.00278 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S -0.00002 -0.00006 -0.00023 0.00002 -0.00003 100 2S -0.00041 -0.00219 0.00273 -0.00084 0.00027 101 2PX 0.00069 0.00640 -0.00400 -0.00075 0.00232 102 2PY 0.02970 0.00072 0.00120 0.00047 -0.00011 103 2PZ -0.00028 0.00928 0.00543 -0.00076 -0.00067 104 3S 0.00105 -0.00212 0.00462 -0.00202 0.00167 105 3PX 0.00163 0.01018 -0.00505 -0.00134 0.00410 106 3PY 0.06952 0.00121 0.00135 -0.00043 -0.00013 107 3PZ -0.00038 0.02613 0.00628 -0.00202 -0.00276 108 4XX -0.00003 0.00198 -0.00030 -0.00010 0.00025 109 4YY -0.00016 0.00039 -0.00001 0.00002 0.00002 110 4ZZ 0.00009 -0.00142 0.00041 -0.00002 -0.00014 111 4XY 0.00104 0.00005 0.00000 0.00003 0.00003 112 4XZ 0.00001 0.00031 0.00003 -0.00012 -0.00006 113 4YZ 0.00051 0.00001 0.00004 0.00002 0.00000 114 12 C 1S 0.00106 0.00000 0.00000 -0.00008 -0.00001 115 2S -0.00302 0.00192 -0.00045 0.00169 0.00019 116 2PX -0.00041 -0.00006 0.00001 0.00010 0.00001 117 2PY 0.00057 0.00581 -0.00117 -0.00016 0.00092 118 2PZ 0.00016 -0.00102 -0.00033 0.00207 -0.00025 119 3S -0.03213 -0.00103 -0.00373 0.00495 0.00188 120 3PX -0.00074 -0.00008 -0.00009 0.00009 0.00005 121 3PY -0.00014 0.00292 -0.00287 0.00078 0.00181 122 3PZ -0.00283 -0.00058 -0.00118 0.00189 -0.00024 123 4XX -0.00028 -0.00014 0.00002 0.00003 -0.00002 124 4YY -0.00008 0.00085 -0.00002 0.00004 -0.00011 125 4ZZ 0.00080 -0.00033 0.00000 -0.00017 0.00002 126 4XY 0.00001 0.00003 0.00000 -0.00001 -0.00001 127 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00000 128 4YZ 0.00011 -0.00001 -0.00003 -0.00006 -0.00001 129 13 H 1S -0.00236 -0.00065 0.00000 0.00009 0.00000 130 2S 0.00148 -0.00123 0.00042 0.00026 -0.00023 131 14 H 1S -0.00008 0.00008 0.00001 0.00005 -0.00001 132 2S 0.00068 0.00061 0.00047 0.00013 -0.00042 133 15 H 1S 0.00039 -0.00114 0.00000 -0.00002 0.00007 134 2S 0.00370 -0.00500 0.00008 -0.00059 0.00076 96 97 98 99 100 96 4XY 0.00389 97 4XZ 0.00000 0.00220 98 4YZ 0.00000 0.00000 0.00239 99 11 O 1S -0.00008 -0.00045 -0.00002 2.07827 100 2S 0.00078 0.00447 0.00022 -0.04225 0.50062 101 2PX 0.00114 0.00336 0.00096 0.00000 0.00000 102 2PY 0.00367 0.00095 0.00227 0.00000 0.00000 103 2PZ 0.00077 -0.00039 -0.00002 0.00000 0.00000 104 3S 0.00042 0.00255 0.00013 -0.04017 0.44396 105 3PX 0.00016 0.00045 0.00038 0.00000 0.00000 106 3PY 0.00440 0.00038 0.00273 0.00000 0.00000 107 3PZ 0.00026 0.00028 0.00001 0.00000 0.00000 108 4XX 0.00002 0.00016 0.00006 -0.00038 -0.00542 109 4YY 0.00003 -0.00006 0.00002 -0.00040 -0.00533 110 4ZZ 0.00004 -0.00004 0.00000 -0.00041 -0.00463 111 4XY 0.00015 0.00006 0.00014 0.00000 0.00000 112 4XZ 0.00007 0.00003 0.00001 0.00000 0.00000 113 4YZ 0.00012 0.00000 0.00002 0.00000 0.00000 114 12 C 1S -0.00001 0.00000 -0.00009 0.00000 0.00000 115 2S 0.00012 -0.00002 0.00139 0.00000 -0.00001 116 2PX 0.00098 0.00036 0.00006 0.00000 -0.00002 117 2PY 0.00028 -0.00005 0.00226 0.00000 -0.00003 118 2PZ 0.00016 -0.00002 0.00007 0.00000 -0.00003 119 3S 0.00021 -0.00004 0.00154 0.00001 -0.00056 120 3PX 0.00039 0.00020 0.00003 0.00004 -0.00057 121 3PY 0.00006 -0.00003 0.00043 -0.00003 -0.00003 122 3PZ 0.00006 0.00001 -0.00010 0.00001 -0.00034 123 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 4XY -0.00012 -0.00004 -0.00001 0.00000 0.00000 127 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 129 13 H 1S 0.00006 0.00001 0.00001 0.00000 0.00000 130 2S 0.00036 0.00004 -0.00012 -0.00002 0.00022 131 14 H 1S 0.00005 0.00000 -0.00001 0.00000 0.00000 132 2S 0.00014 0.00002 -0.00007 0.00000 0.00004 133 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 134 2S -0.00003 0.00005 -0.00004 0.00000 0.00004 101 102 103 104 105 101 2PX 0.62603 102 2PY 0.00000 0.75866 103 2PZ 0.00000 0.00000 0.60641 104 3S 0.00000 0.00000 0.00000 0.73860 105 3PX 0.18781 0.00000 0.00000 0.00000 0.22970 106 3PY 0.00000 0.25509 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.18911 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.01290 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00735 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00950 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 115 2S 0.00000 -0.00006 -0.00003 -0.00003 0.00032 116 2PX 0.00001 -0.00004 -0.00004 -0.00040 0.00008 117 2PY 0.00000 -0.00012 -0.00010 0.00012 0.00057 118 2PZ -0.00002 -0.00013 -0.00001 -0.00030 -0.00021 119 3S 0.00052 -0.00537 -0.00233 0.00255 0.00393 120 3PX 0.00015 -0.00117 -0.00056 -0.00219 -0.00029 121 3PY -0.00054 -0.00227 -0.00239 0.00426 -0.00019 122 3PZ 0.00005 -0.00250 -0.00073 0.00064 0.00071 123 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 124 4YY 0.00000 0.00000 0.00000 0.00002 -0.00005 125 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00013 126 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 127 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00001 128 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00005 129 13 H 1S 0.00000 -0.00001 0.00000 -0.00009 0.00000 130 2S -0.00010 0.00085 -0.00010 0.00150 -0.00044 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 132 2S -0.00011 0.00009 0.00016 -0.00004 -0.00106 133 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00002 134 2S 0.00006 0.00021 -0.00009 0.00004 0.00042 106 107 108 109 110 106 3PY 0.34316 107 3PZ 0.00000 0.23895 108 4XX 0.00000 0.00000 0.00267 109 4YY 0.00000 0.00000 0.00002 0.00061 110 4ZZ 0.00000 0.00000 -0.00020 0.00005 0.00195 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00008 0.00003 0.00000 0.00000 0.00000 115 2S -0.00200 -0.00079 0.00000 0.00000 0.00000 116 2PX -0.00075 -0.00087 0.00000 0.00000 -0.00001 117 2PY -0.00197 -0.00183 -0.00001 0.00000 0.00000 118 2PZ -0.00280 -0.00010 -0.00001 0.00000 0.00000 119 3S -0.02479 -0.00959 -0.00001 -0.00012 -0.00025 120 3PX -0.00405 -0.00223 0.00007 -0.00004 -0.00006 121 3PY -0.00557 -0.00689 -0.00023 -0.00004 -0.00014 122 3PZ -0.00878 -0.00146 -0.00005 0.00001 -0.00011 123 4XX 0.00001 0.00010 0.00000 0.00000 0.00000 124 4YY -0.00009 0.00010 0.00000 0.00000 0.00000 125 4ZZ 0.00028 -0.00008 0.00000 0.00000 0.00000 126 4XY 0.00004 0.00019 0.00000 0.00000 0.00000 127 4XZ 0.00011 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00004 -0.00002 0.00000 0.00000 0.00000 129 13 H 1S -0.00050 -0.00024 0.00000 0.00000 0.00000 130 2S 0.00440 -0.00016 -0.00007 0.00004 -0.00002 131 14 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 132 2S 0.00073 0.00122 -0.00002 0.00000 0.00003 133 15 H 1S 0.00005 -0.00003 0.00000 0.00000 0.00000 134 2S 0.00173 -0.00084 0.00002 0.00001 -0.00002 111 112 113 114 115 111 4XY 0.00121 112 4XZ 0.00000 0.00138 113 4YZ 0.00000 0.00000 0.00059 114 12 C 1S 0.00000 0.00000 0.00000 2.05137 115 2S 0.00000 0.00000 0.00000 -0.01149 0.29813 116 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 117 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00015 -0.00007 -0.00015 -0.03672 0.24932 120 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 3PY -0.00003 -0.00009 -0.00002 0.00000 0.00000 122 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00151 0.00084 124 4YY 0.00000 0.00000 0.00000 -0.00135 -0.00240 125 4ZZ 0.00000 0.00000 0.00000 -0.00145 -0.00056 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 -0.00179 0.02939 130 2S 0.00000 0.00000 0.00001 -0.00057 0.01135 131 14 H 1S 0.00000 0.00000 0.00000 -0.00169 0.02734 132 2S 0.00000 0.00001 0.00000 -0.00035 0.00916 133 15 H 1S 0.00000 0.00000 0.00000 -0.00167 0.02693 134 2S 0.00001 0.00000 0.00001 -0.00037 0.00863 116 117 118 119 120 116 2PX 0.41672 117 2PY 0.00000 0.39197 118 2PZ 0.00000 0.00000 0.39959 119 3S 0.00000 0.00000 0.00000 0.42065 120 3PX 0.12084 0.00000 0.00000 0.00000 0.11154 121 3PY 0.00000 0.11572 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.10804 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00026 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.00072 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00103 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.07199 0.02532 0.00132 0.03832 0.04967 130 2S 0.03729 0.01607 0.00036 -0.00219 0.03824 131 14 H 1S 0.05579 0.02875 0.01250 0.03209 0.04073 132 2S 0.03175 0.01721 0.00690 -0.00777 0.03555 133 15 H 1S 0.00259 0.00253 0.09173 0.02937 0.00214 134 2S 0.00145 0.00144 0.05733 -0.01039 0.00194 121 122 123 124 125 121 3PY 0.11573 122 3PZ 0.00000 0.09429 123 4XX 0.00000 0.00000 0.00121 124 4YY 0.00000 0.00000 0.00000 0.00075 125 4ZZ 0.00000 0.00000 -0.00018 -0.00011 0.00146 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.01799 0.00071 0.00344 -0.00030 -0.00081 130 2S 0.01852 0.00001 0.00299 -0.00040 -0.00170 131 14 H 1S 0.01992 0.00716 0.00219 -0.00039 -0.00066 132 2S 0.01849 0.00558 0.00219 -0.00027 -0.00133 133 15 H 1S 0.00170 0.06072 -0.00079 -0.00084 0.00619 134 2S 0.00117 0.05946 -0.00206 -0.00196 0.00536 126 127 128 129 130 126 4XY 0.00119 127 4XZ 0.00000 0.00043 128 4YZ 0.00000 0.00000 0.00070 129 13 H 1S 0.00289 0.00012 0.00007 0.20886 130 2S 0.00052 0.00002 0.00001 0.09139 0.11085 131 14 H 1S 0.00257 0.00116 0.00060 -0.00037 -0.00422 132 2S 0.00052 0.00021 0.00010 -0.00530 -0.00912 133 15 H 1S 0.00001 0.00046 0.00047 -0.00039 -0.00440 134 2S 0.00000 0.00011 0.00008 -0.00585 -0.01052 131 132 133 134 131 14 H 1S 0.20939 132 2S 0.09653 0.12451 133 15 H 1S -0.00038 -0.00559 0.21094 134 2S -0.00644 -0.01533 0.10438 0.13701 Gross orbital populations: 1 1 1 N 1S 1.99157 2 2S 0.76806 3 2PX 0.79991 4 2PY 0.84036 5 2PZ 0.92298 6 3S 0.81513 7 3PX 0.37104 8 3PY 0.46181 9 3PZ 0.56914 10 4XX 0.00266 11 4YY 0.00222 12 4ZZ -0.01032 13 4XY 0.00702 14 4XZ 0.00433 15 4YZ 0.00850 16 2 C 1S 1.99209 17 2S 0.68342 18 2PX 0.65573 19 2PY 0.74050 20 2PZ 0.71830 21 3S 0.57262 22 3PX 0.18894 23 3PY 0.33800 24 3PZ 0.30310 25 4XX 0.00241 26 4YY 0.00244 27 4ZZ 0.00120 28 4XY 0.01268 29 4XZ 0.01310 30 4YZ 0.00844 31 3 C 1S 1.99204 32 2S 0.73481 33 2PX 0.65308 34 2PY 0.58210 35 2PZ 0.68563 36 3S 0.28891 37 3PX 0.09927 38 3PY 0.22031 39 3PZ 0.10097 40 4XX 0.00583 41 4YY -0.01446 42 4ZZ 0.00741 43 4XY 0.01903 44 4XZ 0.03898 45 4YZ 0.01840 46 4 O 1S 1.99250 47 2S 0.90575 48 2PX 1.07984 49 2PY 0.88920 50 2PZ 0.90558 51 3S 1.03617 52 3PX 0.64303 53 3PY 0.53487 54 3PZ 0.46012 55 4XX -0.01263 56 4YY -0.00767 57 4ZZ -0.00175 58 4XY 0.00256 59 4XZ 0.00598 60 4YZ 0.00822 61 5 H 1S 0.52325 62 2S 0.27971 63 6 H 1S 0.52360 64 2S 0.28139 65 7 H 1S 0.50270 66 2S 0.16290 67 8 O 1S 1.99238 68 2S 0.90712 69 2PX 0.86820 70 2PY 1.03546 71 2PZ 1.02632 72 3S 0.96198 73 3PX 0.44910 74 3PY 0.66283 75 3PZ 0.62853 76 4XX 0.01287 77 4YY -0.00400 78 4ZZ -0.00179 79 4XY 0.00512 80 4XZ 0.00968 81 4YZ 0.00637 82 9 H 1S 0.46216 83 2S 0.12155 84 10 C 1S 1.99200 85 2S 0.73144 86 2PX 0.67303 87 2PY 0.68051 88 2PZ 0.60058 89 3S 0.27784 90 3PX 0.06351 91 3PY 0.13971 92 3PZ 0.19289 93 4XX 0.00911 94 4YY -0.00506 95 4ZZ -0.01056 96 4XY 0.03089 97 4XZ 0.01845 98 4YZ 0.01904 99 11 O 1S 1.99249 100 2S 0.90335 101 2PX 0.93032 102 2PY 1.05974 103 2PZ 0.88725 104 3S 1.03758 105 3PX 0.51201 106 3PY 0.64488 107 3PZ 0.52766 108 4XX -0.00365 109 4YY -0.01281 110 4ZZ -0.00599 111 4XY 0.00536 112 4XZ 0.00831 113 4YZ 0.00260 114 12 C 1S 1.99193 115 2S 0.67674 116 2PX 0.73776 117 2PY 0.70056 118 2PZ 0.71212 119 3S 0.65629 120 3PX 0.39052 121 3PY 0.32520 122 3PZ 0.33628 123 4XX 0.00643 124 4YY -0.00218 125 4ZZ 0.00523 126 4XY 0.00889 127 4XZ 0.00298 128 4YZ 0.00573 129 13 H 1S 0.52064 130 2S 0.28864 131 14 H 1S 0.51959 132 2S 0.29771 133 15 H 1S 0.52301 134 2S 0.31451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.070364 0.269009 -0.056701 -0.001797 -0.030825 -0.028640 2 C 0.269009 5.177033 0.279746 -0.082163 0.361583 0.363437 3 C -0.056701 0.279746 4.437597 0.593904 -0.039048 -0.035411 4 O -0.001797 -0.082163 0.593904 7.993920 0.000075 0.001346 5 H -0.030825 0.361583 -0.039048 0.000075 0.522083 -0.020972 6 H -0.028640 0.363437 -0.035411 0.001346 -0.020972 0.523061 7 H 0.284055 -0.033151 0.000403 0.000646 0.003879 -0.004791 8 O 0.002312 -0.092075 0.252125 -0.083694 0.004463 0.005331 9 H -0.000263 0.009552 -0.002487 0.010484 -0.000505 -0.000487 10 C 0.267688 -0.023766 0.001020 0.006434 -0.005756 0.002105 11 O -0.095747 0.003791 -0.000071 -0.000116 -0.000030 -0.000085 12 C -0.134189 0.002996 -0.001441 -0.002921 0.006090 -0.000108 13 H 0.004756 -0.000016 0.000014 0.000031 -0.000040 0.000000 14 H 0.000773 -0.000137 0.002492 0.005532 -0.001576 0.000133 15 H 0.003624 -0.002859 0.000183 0.000087 0.003542 0.000073 7 8 9 10 11 12 1 N 0.284055 0.002312 -0.000263 0.267688 -0.095747 -0.134189 2 C -0.033151 -0.092075 0.009552 -0.023766 0.003791 0.002996 3 C 0.000403 0.252125 -0.002487 0.001020 -0.000071 -0.001441 4 O 0.000646 -0.083694 0.010484 0.006434 -0.000116 -0.002921 5 H 0.003879 0.004463 -0.000505 -0.005756 -0.000030 0.006090 6 H -0.004791 0.005331 -0.000487 0.002105 -0.000085 -0.000108 7 H 0.402916 0.000002 -0.000001 -0.006317 0.009568 0.009122 8 O 0.000002 8.257513 0.214218 0.000094 0.000000 -0.000020 9 H -0.000001 0.214218 0.353216 -0.000011 0.000000 0.000000 10 C -0.006317 0.000094 -0.000011 4.274588 0.625489 0.330373 11 O 0.009568 0.000000 0.000000 0.625489 8.023042 -0.084709 12 C 0.009122 -0.000020 0.000000 0.330373 -0.084709 5.380726 13 H -0.000186 0.000000 0.000000 -0.021717 0.005273 0.358833 14 H -0.000334 -0.000093 0.000001 -0.016778 0.001060 0.346005 15 H -0.000211 -0.000004 0.000000 -0.020072 0.001634 0.343728 13 14 15 1 N 0.004756 0.000773 0.003624 2 C -0.000016 -0.000137 -0.002859 3 C 0.000014 0.002492 0.000183 4 O 0.000031 0.005532 0.000087 5 H -0.000040 -0.001576 0.003542 6 H 0.000000 0.000133 0.000073 7 H -0.000186 -0.000334 -0.000211 8 O 0.000000 -0.000093 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.021717 -0.016778 -0.020072 11 O 0.005273 0.001060 0.001634 12 C 0.358833 0.346005 0.343728 13 H 0.502496 -0.019010 -0.021152 14 H -0.019010 0.526973 -0.027744 15 H -0.021152 -0.027744 0.556701 Mulliken atomic charges: 1 1 N -0.554421 2 C -0.232980 3 C 0.567676 4 O -0.441767 5 H 0.197038 6 H 0.195007 7 H 0.334401 8 O -0.560172 9 H 0.416283 10 C 0.586624 11 O -0.489100 12 C -0.554482 13 H 0.190719 14 H 0.182703 15 H 0.162471 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.220020 2 C 0.159066 3 C 0.567676 4 O -0.441767 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.143889 9 H 0.000000 10 C 0.586624 11 O -0.489100 12 C -0.018589 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.689386 2 C 0.296029 3 C 1.013572 4 O -0.675773 5 H 0.013038 6 H 0.008691 7 H 0.166420 8 O -0.706649 9 H 0.282445 10 C 1.081498 11 O -0.774164 12 C -0.072081 13 H 0.028720 14 H 0.022765 15 H 0.004874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.522966 2 C 0.317759 3 C 1.013572 4 O -0.675773 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.424204 9 H 0.000000 10 C 1.081498 11 O -0.774164 12 C -0.015721 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.8956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9421 Y= -0.2266 Z= -2.4955 Tot= 4.6711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3915 YY= -42.1050 ZZ= -48.7082 XY= 1.0895 XZ= -4.9789 YZ= -2.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3233 YY= 4.9632 ZZ= -1.6399 XY= 1.0895 XZ= -4.9789 YZ= -2.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.2338 YYY= -6.1088 ZZZ= -0.9773 XYY= -3.3863 XXY= 16.9857 XXZ= 0.0586 XZZ= -1.7408 YZZ= -2.3535 YYZ= 3.2495 XYZ= -0.3195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.5035 YYYY= -193.0960 ZZZZ= -176.7728 XXXY= -30.3144 XXXZ= -68.2683 YYYX= -6.9909 YYYZ= -1.8358 ZZZX= 5.2230 ZZZY= -1.5724 XXYY= -175.0868 XXZZ= -195.4428 YYZZ= -65.4419 XXYZ= 4.1551 YYXZ= 4.2365 ZZXY= 1.5824 N-N= 3.777652667420D+02 E-N=-1.778225634677D+03 KE= 4.331897258711D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21511 29.02626 2 (A)--O -19.15905 29.02681 3 (A)--O -19.10882 29.02724 4 (A)--O -14.36243 21.95565 5 (A)--O -10.33797 15.88664 6 (A)--O -10.28825 15.88660 7 (A)--O -10.25657 15.88516 8 (A)--O -10.19026 15.88113 9 (A)--O -1.12346 2.49279 10 (A)--O -1.03574 2.76372 11 (A)--O -1.02889 2.54322 12 (A)--O -0.92745 2.05264 13 (A)--O -0.75969 1.69283 14 (A)--O -0.73692 1.42391 15 (A)--O -0.63535 1.92691 16 (A)--O -0.58226 1.47394 17 (A)--O -0.51895 1.63318 18 (A)--O -0.50931 1.91699 19 (A)--O -0.49281 1.38496 20 (A)--O -0.48612 2.06564 21 (A)--O -0.45983 1.67337 22 (A)--O -0.44094 1.29888 23 (A)--O -0.41431 2.10905 24 (A)--O -0.40775 1.49335 25 (A)--O -0.39814 1.39872 26 (A)--O -0.39304 1.96239 27 (A)--O -0.36182 1.58130 28 (A)--O -0.33715 2.34706 29 (A)--O -0.29814 2.39662 30 (A)--O -0.25833 2.07465 31 (A)--O -0.24541 2.31325 32 (A)--V -0.00818 2.07363 33 (A)--V 0.02675 1.96296 34 (A)--V 0.06028 1.36165 35 (A)--V 0.07488 1.06809 36 (A)--V 0.09741 1.07208 37 (A)--V 0.14038 1.25723 38 (A)--V 0.15474 1.16764 39 (A)--V 0.16150 0.97919 40 (A)--V 0.18479 1.62208 41 (A)--V 0.18739 1.80488 42 (A)--V 0.22996 2.49477 43 (A)--V 0.23636 1.95000 44 (A)--V 0.28687 2.26774 45 (A)--V 0.32565 1.67660 46 (A)--V 0.35241 1.91979 47 (A)--V 0.36948 2.12107 48 (A)--V 0.48076 1.94357 49 (A)--V 0.49925 2.20118 50 (A)--V 0.53022 2.04588 51 (A)--V 0.54543 2.05703 52 (A)--V 0.57712 2.13592 53 (A)--V 0.59204 2.51199 54 (A)--V 0.62045 2.18287 55 (A)--V 0.64663 2.23453 56 (A)--V 0.64843 2.64919 57 (A)--V 0.67237 2.51881 58 (A)--V 0.68941 3.17794 59 (A)--V 0.71615 2.50423 60 (A)--V 0.75381 2.55875 61 (A)--V 0.75810 2.67379 62 (A)--V 0.77964 2.72145 63 (A)--V 0.82662 2.55416 64 (A)--V 0.84767 2.82967 65 (A)--V 0.85321 2.55288 66 (A)--V 0.87405 2.79643 67 (A)--V 0.88056 2.79036 68 (A)--V 0.89940 2.77540 69 (A)--V 0.91197 2.82533 70 (A)--V 0.92314 2.84095 71 (A)--V 0.93892 2.75262 72 (A)--V 0.94573 2.61154 73 (A)--V 0.96613 2.82995 74 (A)--V 1.00916 2.86742 75 (A)--V 1.02883 3.20987 76 (A)--V 1.06854 2.96952 77 (A)--V 1.08737 2.79156 78 (A)--V 1.10804 2.97186 79 (A)--V 1.13733 3.00233 80 (A)--V 1.23298 2.65270 81 (A)--V 1.31492 2.79037 82 (A)--V 1.34681 2.69731 83 (A)--V 1.37077 2.58789 84 (A)--V 1.38279 2.61381 85 (A)--V 1.41679 2.59390 86 (A)--V 1.49552 2.69138 87 (A)--V 1.51398 2.87271 88 (A)--V 1.55801 2.76907 89 (A)--V 1.60710 2.97563 90 (A)--V 1.67693 2.87191 91 (A)--V 1.69644 3.19585 92 (A)--V 1.70217 2.95431 93 (A)--V 1.75277 3.22124 94 (A)--V 1.77342 3.08775 95 (A)--V 1.80185 3.02180 96 (A)--V 1.81087 2.99196 97 (A)--V 1.81645 3.05373 98 (A)--V 1.82591 3.02228 99 (A)--V 1.90138 3.21902 100 (A)--V 1.91299 3.20493 101 (A)--V 1.95219 3.23449 102 (A)--V 1.97587 3.32456 103 (A)--V 1.99708 3.45760 104 (A)--V 2.00499 3.45462 105 (A)--V 2.06631 3.51875 106 (A)--V 2.09927 3.61968 107 (A)--V 2.15256 3.60057 108 (A)--V 2.18509 3.59262 109 (A)--V 2.25871 3.65997 110 (A)--V 2.28135 3.69558 111 (A)--V 2.32713 3.73955 112 (A)--V 2.38609 3.75177 113 (A)--V 2.43023 3.99074 114 (A)--V 2.43710 3.95381 115 (A)--V 2.47579 3.95434 116 (A)--V 2.57517 4.13085 117 (A)--V 2.59821 4.31846 118 (A)--V 2.63519 3.95054 119 (A)--V 2.65496 4.08742 120 (A)--V 2.70148 4.87100 121 (A)--V 2.81752 4.64852 122 (A)--V 2.89092 4.78793 123 (A)--V 2.97848 5.09058 124 (A)--V 2.98496 5.05528 125 (A)--V 3.08205 4.78300 126 (A)--V 3.11838 4.88140 127 (A)--V 3.74767 10.31055 128 (A)--V 3.96282 10.37777 129 (A)--V 4.00136 10.37403 130 (A)--V 4.09161 10.64851 131 (A)--V 4.19725 10.40197 132 (A)--V 4.23550 10.84730 133 (A)--V 4.46800 10.61620 134 (A)--V 4.51149 10.40378 Total kinetic energy from orbitals= 4.331897258711D+02 Exact polarizability: 68.813 2.080 48.572 6.682 0.657 48.128 Approx polarizability: 94.204 3.700 68.089 19.177 4.829 78.244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036192 0.000021747 0.000100543 2 6 0.000003242 0.000002545 -0.000050995 3 6 -0.000022905 -0.000033047 0.000015712 4 8 0.000017275 0.000056493 -0.000034882 5 1 0.000041406 0.000014324 0.000014790 6 1 -0.000026040 0.000024383 -0.000030940 7 1 0.000009384 -0.000035043 -0.000046933 8 8 -0.000005712 -0.000036144 0.000027482 9 1 0.000001841 0.000009047 -0.000004955 10 6 0.000002792 -0.000006057 -0.000027174 11 8 0.000003578 -0.000008461 0.000003460 12 6 0.000003476 -0.000009420 0.000013292 13 1 0.000003001 -0.000003584 0.000008038 14 1 0.000000880 -0.000002450 0.000007879 15 1 0.000003974 0.000005668 0.000004682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100543 RMS 0.000026896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000036( 1) 0.000022( 16) 0.000101( 31) 2 C 0.000003( 2) 0.000003( 17) -0.000051( 32) 3 C -0.000023( 3) -0.000033( 18) 0.000016( 33) 4 O 0.000017( 4) 0.000056( 19) -0.000035( 34) 5 H 0.000041( 5) 0.000014( 20) 0.000015( 35) 6 H -0.000026( 6) 0.000024( 21) -0.000031( 36) 7 H 0.000009( 7) -0.000035( 22) -0.000047( 37) 8 O -0.000006( 8) -0.000036( 23) 0.000027( 38) 9 H 0.000002( 9) 0.000009( 24) -0.000005( 39) 10 C 0.000003( 10) -0.000006( 25) -0.000027( 40) 11 O 0.000004( 11) -0.000008( 26) 0.000003( 41) 12 C 0.000003( 12) -0.000009( 27) 0.000013( 42) 13 H 0.000003( 13) -0.000004( 28) 0.000008( 43) 14 H 0.000001( 14) -0.000002( 29) 0.000008( 44) 15 H 0.000004( 15) 0.000006( 30) 0.000005( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000100543 RMS 0.000026896 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.087274567 A.U. after 10 cycles Convg = 0.5927D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20876 -19.15486 -19.11341 -14.36479 -10.33404 Alpha occ. eigenvalues -- -10.29252 -10.25503 -10.19471 -1.11792 -1.03517 Alpha occ. eigenvalues -- -1.02911 -0.92935 -0.75913 -0.74016 -0.63185 Alpha occ. eigenvalues -- -0.58416 -0.51625 -0.50747 -0.49326 -0.48304 Alpha occ. eigenvalues -- -0.46009 -0.44348 -0.41096 -0.40868 -0.39953 Alpha occ. eigenvalues -- -0.39777 -0.36543 -0.33193 -0.29464 -0.26097 Alpha occ. eigenvalues -- -0.25004 Alpha virt. eigenvalues -- -0.00431 0.02301 0.06858 0.07466 0.09629 Alpha virt. eigenvalues -- 0.14036 0.15319 0.15624 0.18405 0.18727 Alpha virt. eigenvalues -- 0.23161 0.23323 0.29003 0.32176 0.35513 Alpha virt. eigenvalues -- 0.36618 0.48031 0.50060 0.52880 0.54586 Alpha virt. eigenvalues -- 0.57754 0.58955 0.62026 0.64486 0.64869 Alpha virt. eigenvalues -- 0.67417 0.68537 0.71660 0.75085 0.76244 Alpha virt. eigenvalues -- 0.78211 0.82828 0.84650 0.85104 0.87112 Alpha virt. eigenvalues -- 0.88038 0.89915 0.91233 0.92152 0.94247 Alpha virt. eigenvalues -- 0.94474 0.97004 1.00841 1.02455 1.06871 Alpha virt. eigenvalues -- 1.08773 1.10727 1.13786 1.23310 1.31621 Alpha virt. eigenvalues -- 1.34583 1.36863 1.38735 1.41310 1.49705 Alpha virt. eigenvalues -- 1.51440 1.55865 1.60651 1.67701 1.69674 Alpha virt. eigenvalues -- 1.70574 1.75431 1.77501 1.80268 1.80919 Alpha virt. eigenvalues -- 1.81738 1.82301 1.90029 1.91298 1.95205 Alpha virt. eigenvalues -- 1.97587 1.99776 2.00357 2.06637 2.09771 Alpha virt. eigenvalues -- 2.15194 2.18270 2.25623 2.28005 2.32871 Alpha virt. eigenvalues -- 2.38814 2.42973 2.43859 2.47615 2.57381 Alpha virt. eigenvalues -- 2.59699 2.63407 2.65387 2.70620 2.81961 Alpha virt. eigenvalues -- 2.89036 2.97966 2.98081 3.08582 3.11553 Alpha virt. eigenvalues -- 3.75213 3.96181 3.99771 4.09490 4.19427 Alpha virt. eigenvalues -- 4.23754 4.46511 4.51215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.065636 0.266344 -0.056018 -0.001715 -0.031213 -0.028632 2 C 0.266344 5.182701 0.280369 -0.082379 0.361733 0.363716 3 C -0.056018 0.280369 4.427919 0.593001 -0.038118 -0.034198 4 O -0.001715 -0.082379 0.593001 7.996492 0.000105 0.001329 5 H -0.031213 0.361733 -0.038118 0.000105 0.521722 -0.020878 6 H -0.028632 0.363716 -0.034198 0.001329 -0.020878 0.517397 7 H 0.284722 -0.032951 0.000433 0.000663 0.003885 -0.004785 8 O 0.002298 -0.093044 0.258101 -0.083507 0.004379 0.005256 9 H -0.000255 0.009448 -0.002819 0.009904 -0.000485 -0.000464 10 C 0.273626 -0.024624 0.001121 0.006670 -0.005944 0.002200 11 O -0.096066 0.003743 -0.000073 -0.000119 -0.000031 -0.000083 12 C -0.133050 0.003016 -0.001508 -0.002992 0.005967 -0.000119 13 H 0.004835 -0.000005 0.000014 0.000032 -0.000033 0.000000 14 H 0.000624 -0.000153 0.002515 0.005763 -0.001591 0.000131 15 H 0.003409 -0.002716 0.000177 0.000088 0.003457 0.000071 7 8 9 10 11 12 1 N 0.284722 0.002298 -0.000255 0.273626 -0.096066 -0.133050 2 C -0.032951 -0.093044 0.009448 -0.024624 0.003743 0.003016 3 C 0.000433 0.258101 -0.002819 0.001121 -0.000073 -0.001508 4 O 0.000663 -0.083507 0.009904 0.006670 -0.000119 -0.002992 5 H 0.003885 0.004379 -0.000485 -0.005944 -0.000031 0.005967 6 H -0.004785 0.005256 -0.000464 0.002200 -0.000083 -0.000119 7 H 0.403234 0.000002 -0.000001 -0.007179 0.009405 0.009097 8 O 0.000002 8.246793 0.216477 0.000097 0.000000 -0.000019 9 H -0.000001 0.216477 0.346584 -0.000011 0.000000 0.000000 10 C -0.007179 0.000097 -0.000011 4.270802 0.624642 0.330895 11 O 0.009405 0.000000 0.000000 0.624642 8.033240 -0.085256 12 C 0.009097 -0.000019 0.000000 0.330895 -0.085256 5.379325 13 H -0.000189 0.000000 0.000000 -0.022068 0.005348 0.357204 14 H -0.000328 -0.000093 0.000001 -0.016340 0.001058 0.346914 15 H -0.000208 -0.000004 0.000000 -0.019856 0.001673 0.343875 13 14 15 1 N 0.004835 0.000624 0.003409 2 C -0.000005 -0.000153 -0.002716 3 C 0.000014 0.002515 0.000177 4 O 0.000032 0.005763 0.000088 5 H -0.000033 -0.001591 0.003457 6 H 0.000000 0.000131 0.000071 7 H -0.000189 -0.000328 -0.000208 8 O 0.000000 -0.000093 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.022068 -0.016340 -0.019856 11 O 0.005348 0.001058 0.001673 12 C 0.357204 0.346914 0.343875 13 H 0.513328 -0.019152 -0.021855 14 H -0.019152 0.519149 -0.026941 15 H -0.021855 -0.026941 0.556150 Mulliken atomic charges: 1 1 N -0.554545 2 C -0.235199 3 C 0.569084 4 O -0.443334 5 H 0.197044 6 H 0.199058 7 H 0.334201 8 O -0.556737 9 H 0.421622 10 C 0.585970 11 O -0.497480 12 C -0.553349 13 H 0.182540 14 H 0.188443 15 H 0.162682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.220344 2 C 0.160902 3 C 0.569084 4 O -0.443334 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.135114 9 H 0.000000 10 C 0.585970 11 O -0.497480 12 C -0.019684 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.687691 2 C 0.290802 3 C 1.017560 4 O -0.678464 5 H 0.012614 6 H 0.012564 7 H 0.166301 8 O -0.705506 9 H 0.290679 10 C 1.084575 11 O -0.786554 12 C -0.071896 13 H 0.022244 14 H 0.027476 15 H 0.005295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.521390 2 C 0.315980 3 C 1.017560 4 O -0.678464 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.414827 9 H 0.000000 10 C 1.084575 11 O -0.786554 12 C -0.016880 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.9308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2724 Y= -0.2370 Z= -2.5277 Tot= 4.9697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4450 YY= -42.0821 ZZ= -48.7249 XY= 1.0318 XZ= -4.9942 YZ= -1.9717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3610 YY= 5.0019 ZZ= -1.6409 XY= 1.0318 XZ= -4.9942 YZ= -1.9717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.6400 YYY= -6.2239 ZZZ= -1.0493 XYY= -3.7965 XXY= 16.9286 XXZ= -0.0544 XZZ= -2.0157 YZZ= -2.3745 YYZ= 3.2299 XYZ= -0.2729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.8427 YYYY= -192.9744 ZZZZ= -176.7986 XXXY= -31.3445 XXXZ= -68.6655 YYYX= -7.2989 YYYZ= -1.6796 ZZZX= 5.2125 ZZZY= -1.5212 XXYY= -175.5328 XXZZ= -195.6068 YYZZ= -65.4300 XXYZ= 4.5591 YYXZ= 4.3814 ZZXY= 1.5454 N-N= 3.777652667420D+02 E-N=-1.778232225225D+03 KE= 4.331869661593D+02 Exact polarizability: 68.713 2.230 48.551 6.705 0.639 48.095 Approx polarizability: 94.055 3.966 68.089 19.171 4.847 78.167 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001873727 0.001102461 0.000305172 2 6 -0.001066702 0.000078625 -0.000590393 3 6 -0.002995058 0.000188635 -0.000575176 4 8 0.001412186 0.000162627 0.000304117 5 1 0.000017018 -0.000090717 0.000028256 6 1 0.000044639 0.000119666 -0.000002920 7 1 -0.000174071 0.000057274 0.000043940 8 8 0.002491145 -0.000275748 0.000435904 9 1 -0.000637684 -0.000045844 -0.000080606 10 6 -0.003048227 -0.001138615 -0.000853224 11 8 0.002142570 -0.000137283 0.000875812 12 6 0.000000094 0.000005865 0.000019061 13 1 0.000071184 0.000088378 0.000056385 14 1 0.000010948 -0.000139912 -0.000045446 15 1 -0.000141770 0.000024588 0.000079118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048227 RMS 0.000959954 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.081413013 A.U. after 10 cycles Convg = 0.6017D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22149 -19.16326 -19.10426 -14.36011 -10.34191 Alpha occ. eigenvalues -- -10.28398 -10.25813 -10.18582 -1.12905 -1.04010 Alpha occ. eigenvalues -- -1.02492 -0.92558 -0.76066 -0.73339 -0.63899 Alpha occ. eigenvalues -- -0.58034 -0.52171 -0.51174 -0.49313 -0.48878 Alpha occ. eigenvalues -- -0.45909 -0.43890 -0.41752 -0.40808 -0.39494 Alpha occ. eigenvalues -- -0.38809 -0.35835 -0.34219 -0.30177 -0.25562 Alpha occ. eigenvalues -- -0.24067 Alpha virt. eigenvalues -- -0.01209 0.03017 0.05185 0.07511 0.09847 Alpha virt. eigenvalues -- 0.14034 0.15545 0.16764 0.18536 0.18760 Alpha virt. eigenvalues -- 0.22831 0.23979 0.28374 0.32960 0.34962 Alpha virt. eigenvalues -- 0.37285 0.48100 0.49766 0.53130 0.54531 Alpha virt. eigenvalues -- 0.57640 0.59495 0.62013 0.64723 0.64918 Alpha virt. eigenvalues -- 0.67108 0.69346 0.71591 0.75026 0.75960 Alpha virt. eigenvalues -- 0.77777 0.82473 0.84827 0.85543 0.87616 Alpha virt. eigenvalues -- 0.88087 0.89922 0.91138 0.92525 0.93539 Alpha virt. eigenvalues -- 0.94712 0.96311 1.01005 1.03300 1.06799 Alpha virt. eigenvalues -- 1.08613 1.11011 1.13704 1.23273 1.31378 Alpha virt. eigenvalues -- 1.34766 1.37230 1.37886 1.42046 1.49384 Alpha virt. eigenvalues -- 1.51362 1.55742 1.60753 1.67631 1.69549 Alpha virt. eigenvalues -- 1.69981 1.75087 1.77170 1.79960 1.81256 Alpha virt. eigenvalues -- 1.81720 1.82916 1.89996 1.91528 1.95215 Alpha virt. eigenvalues -- 1.97603 1.99650 2.00634 2.06631 2.10097 Alpha virt. eigenvalues -- 2.15307 2.18758 2.26079 2.28288 2.32552 Alpha virt. eigenvalues -- 2.38400 2.42888 2.43724 2.47588 2.57653 Alpha virt. eigenvalues -- 2.59895 2.63582 2.65702 2.69672 2.81529 Alpha virt. eigenvalues -- 2.89153 2.97628 2.99017 3.07825 3.12133 Alpha virt. eigenvalues -- 3.74309 3.96354 4.00532 4.08826 4.20007 Alpha virt. eigenvalues -- 4.23369 4.47056 4.51116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.075303 0.271485 -0.057395 -0.001886 -0.030433 -0.028634 2 C 0.271485 5.171936 0.278816 -0.081961 0.361411 0.363101 3 C -0.057395 0.278816 4.447870 0.594738 -0.040001 -0.036651 4 O -0.001886 -0.081961 0.594738 7.991393 0.000044 0.001362 5 H -0.030433 0.361411 -0.040001 0.000044 0.522457 -0.021063 6 H -0.028634 0.363101 -0.036651 0.001362 -0.021063 0.528807 7 H 0.283358 -0.033338 0.000373 0.000629 0.003874 -0.004798 8 O 0.002327 -0.091049 0.245981 -0.083894 0.004548 0.005406 9 H -0.000271 0.009650 -0.002117 0.011089 -0.000527 -0.000510 10 C 0.261633 -0.022916 0.000928 0.006205 -0.005572 0.002008 11 O -0.095415 0.003840 -0.000069 -0.000112 -0.000030 -0.000086 12 C -0.135326 0.002988 -0.001376 -0.002853 0.006221 -0.000098 13 H 0.004678 -0.000026 0.000013 0.000030 -0.000048 0.000000 14 H 0.000923 -0.000118 0.002474 0.005304 -0.001562 0.000135 15 H 0.003839 -0.003003 0.000189 0.000086 0.003634 0.000075 7 8 9 10 11 12 1 N 0.283358 0.002327 -0.000271 0.261633 -0.095415 -0.135326 2 C -0.033338 -0.091049 0.009650 -0.022916 0.003840 0.002988 3 C 0.000373 0.245981 -0.002117 0.000928 -0.000069 -0.001376 4 O 0.000629 -0.083894 0.011089 0.006205 -0.000112 -0.002853 5 H 0.003874 0.004548 -0.000527 -0.005572 -0.000030 0.006221 6 H -0.004798 0.005406 -0.000510 0.002008 -0.000086 -0.000098 7 H 0.402603 0.000002 -0.000001 -0.005457 0.009733 0.009148 8 O 0.000002 8.268432 0.211779 0.000090 0.000000 -0.000020 9 H -0.000001 0.211779 0.360079 -0.000011 0.000000 0.000000 10 C -0.005457 0.000090 -0.000011 4.278726 0.626198 0.329841 11 O 0.009733 0.000000 0.000000 0.626198 8.012944 -0.084160 12 C 0.009148 -0.000020 0.000000 0.329841 -0.084160 5.382318 13 H -0.000183 0.000000 0.000000 -0.021370 0.005198 0.360295 14 H -0.000341 -0.000092 0.000001 -0.017219 0.001061 0.344984 15 H -0.000214 -0.000005 0.000000 -0.020291 0.001595 0.343588 13 14 15 1 N 0.004678 0.000923 0.003839 2 C -0.000026 -0.000118 -0.003003 3 C 0.000013 0.002474 0.000189 4 O 0.000030 0.005304 0.000086 5 H -0.000048 -0.001562 0.003634 6 H 0.000000 0.000135 0.000075 7 H -0.000183 -0.000341 -0.000214 8 O 0.000000 -0.000092 -0.000005 9 H 0.000000 0.000001 0.000000 10 C -0.021370 -0.017219 -0.020291 11 O 0.005198 0.001061 0.001595 12 C 0.360295 0.344984 0.343588 13 H 0.491891 -0.018863 -0.020455 14 H -0.018863 0.534931 -0.028553 15 H -0.020455 -0.028553 0.557245 Mulliken atomic charges: 1 1 N -0.554185 2 C -0.230816 3 C 0.566227 4 O -0.440173 5 H 0.197046 6 H 0.190947 7 H 0.334613 8 O -0.563505 9 H 0.410838 10 C 0.587206 11 O -0.480696 12 C -0.555549 13 H 0.198840 14 H 0.176935 15 H 0.162271 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219572 2 C 0.157177 3 C 0.566227 4 O -0.440173 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.152666 9 H 0.000000 10 C 0.587206 11 O -0.480696 12 C -0.017503 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.690903 2 C 0.301299 3 C 1.009307 4 O -0.673064 5 H 0.013480 6 H 0.004789 7 H 0.166563 8 O -0.707430 9 H 0.273915 10 C 1.078402 11 O -0.761818 12 C -0.072233 13 H 0.035203 14 H 0.018058 15 H 0.004435 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.524341 2 C 0.319568 3 C 1.009307 4 O -0.673064 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.433515 9 H 0.000000 10 C 1.078402 11 O -0.761818 12 C -0.014539 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.8640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6113 Y= -0.2170 Z= -2.4635 Tot= 4.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3416 YY= -42.1289 ZZ= -48.6916 XY= 1.1471 XZ= -4.9628 YZ= -2.0420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2876 YY= 4.9251 ZZ= -1.6376 XY= 1.1471 XZ= -4.9628 YZ= -2.0420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.8183 YYY= -5.9967 ZZZ= -0.9051 XYY= -2.9754 XXY= 17.0372 XXZ= 0.1697 XZZ= -1.4654 YZZ= -2.3327 YYZ= 3.2694 XYZ= -0.3653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.2375 YYYY= -193.2259 ZZZZ= -176.7480 XXXY= -29.2789 XXXZ= -67.8578 YYYX= -6.6872 YYYZ= -1.9920 ZZZX= 5.2342 ZZZY= -1.6237 XXYY= -174.6521 XXZZ= -195.2830 YYZZ= -65.4548 XXYZ= 3.7504 YYXZ= 4.0923 ZZXY= 1.6191 N-N= 3.777652667420D+02 E-N=-1.778218585509D+03 KE= 4.331925191817D+02 Exact polarizability: 68.945 1.926 48.596 6.660 0.676 48.163 Approx polarizability: 94.412 3.432 68.099 19.186 4.813 78.327 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001954908 -0.001057082 -0.000109032 2 6 0.001092066 -0.000089225 0.000476103 3 6 0.002935272 -0.000243909 0.000619184 4 8 -0.001368939 -0.000045944 -0.000370081 5 1 0.000068958 0.000124983 -0.000000885 6 1 -0.000107449 -0.000076706 -0.000058911 7 1 0.000193294 -0.000132301 -0.000134702 8 8 -0.002504905 0.000187415 -0.000401572 9 1 0.000613791 0.000080042 0.000088821 10 6 0.003043964 0.001140842 0.000790592 11 8 -0.002093475 0.000110913 -0.000854402 12 6 -0.000000062 -0.000037752 0.000001887 13 1 -0.000043656 -0.000087790 -0.000040021 14 1 -0.000022850 0.000138679 0.000065478 15 1 0.000148900 -0.000012166 -0.000072460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043964 RMS 0.000952280 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.084476109 A.U. after 10 cycles Convg = 0.3626D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21564 -19.15964 -19.10839 -14.36084 -10.33827 Alpha occ. eigenvalues -- -10.28816 -10.25505 -10.19336 -1.12402 -1.03621 Alpha occ. eigenvalues -- -1.02851 -0.92610 -0.75917 -0.73871 -0.63520 Alpha occ. eigenvalues -- -0.58172 -0.51861 -0.50875 -0.49315 -0.48582 Alpha occ. eigenvalues -- -0.46043 -0.44267 -0.41494 -0.40846 -0.39884 Alpha occ. eigenvalues -- -0.39349 -0.36230 -0.33780 -0.29864 -0.25721 Alpha occ. eigenvalues -- -0.24504 Alpha virt. eigenvalues -- -0.00827 0.02662 0.05853 0.07647 0.09836 Alpha virt. eigenvalues -- 0.14102 0.15418 0.15764 0.18396 0.18778 Alpha virt. eigenvalues -- 0.22991 0.23484 0.28701 0.32580 0.35237 Alpha virt. eigenvalues -- 0.36924 0.48042 0.49945 0.52983 0.54590 Alpha virt. eigenvalues -- 0.57711 0.59071 0.62031 0.64594 0.64758 Alpha virt. eigenvalues -- 0.67225 0.69009 0.71642 0.75273 0.75746 Alpha virt. eigenvalues -- 0.78073 0.82558 0.84682 0.85347 0.87456 Alpha virt. eigenvalues -- 0.88092 0.90024 0.91100 0.92152 0.93898 Alpha virt. eigenvalues -- 0.94569 0.96555 1.00767 1.02860 1.06830 Alpha virt. eigenvalues -- 1.08732 1.10803 1.13692 1.23334 1.31541 Alpha virt. eigenvalues -- 1.34658 1.37120 1.38238 1.41684 1.49538 Alpha virt. eigenvalues -- 1.51447 1.55787 1.60726 1.67679 1.69641 Alpha virt. eigenvalues -- 1.70232 1.75227 1.77311 1.80173 1.81058 Alpha virt. eigenvalues -- 1.81613 1.82598 1.90082 1.91275 1.95180 Alpha virt. eigenvalues -- 1.97570 1.99770 2.00527 2.06643 2.09947 Alpha virt. eigenvalues -- 2.15220 2.18524 2.25796 2.28008 2.32672 Alpha virt. eigenvalues -- 2.38589 2.43003 2.43664 2.47600 2.57586 Alpha virt. eigenvalues -- 2.59845 2.63514 2.65514 2.70135 2.81758 Alpha virt. eigenvalues -- 2.89100 2.97798 2.98534 3.08185 3.11891 Alpha virt. eigenvalues -- 3.74760 3.96373 4.00170 4.09133 4.19571 Alpha virt. eigenvalues -- 4.23545 4.46773 4.51170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.062494 0.270008 -0.056624 -0.001868 -0.031167 -0.028059 2 C 0.270008 5.174522 0.280346 -0.082256 0.361243 0.364822 3 C -0.056624 0.280346 4.438387 0.593113 -0.039554 -0.035133 4 O -0.001868 -0.082256 0.593113 7.998172 0.000120 0.001315 5 H -0.031167 0.361243 -0.039554 0.000120 0.526078 -0.020557 6 H -0.028059 0.364822 -0.035133 0.001315 -0.020557 0.512180 7 H 0.286007 -0.032834 0.000384 0.000633 0.003837 -0.004634 8 O 0.002308 -0.091361 0.252156 -0.083666 0.004435 0.005218 9 H -0.000264 0.009591 -0.002412 0.010603 -0.000517 -0.000482 10 C 0.271819 -0.024059 0.000947 0.006446 -0.005860 0.002089 11 O -0.095729 0.003789 -0.000068 -0.000116 -0.000034 -0.000083 12 C -0.135393 0.003000 -0.001477 -0.002946 0.006092 -0.000117 13 H 0.004773 -0.000011 0.000013 0.000032 -0.000036 0.000000 14 H 0.000873 -0.000223 0.002514 0.005663 -0.001574 0.000131 15 H 0.003786 -0.002829 0.000182 0.000086 0.003465 0.000071 7 8 9 10 11 12 1 N 0.286007 0.002308 -0.000264 0.271819 -0.095729 -0.135393 2 C -0.032834 -0.091361 0.009591 -0.024059 0.003789 0.003000 3 C 0.000384 0.252156 -0.002412 0.000947 -0.000068 -0.001477 4 O 0.000633 -0.083666 0.010603 0.006446 -0.000116 -0.002946 5 H 0.003837 0.004435 -0.000517 -0.005860 -0.000034 0.006092 6 H -0.004634 0.005218 -0.000482 0.002089 -0.000083 -0.000117 7 H 0.395736 0.000001 -0.000001 -0.006605 0.009107 0.009034 8 O 0.000001 8.255855 0.213301 0.000095 0.000000 -0.000020 9 H -0.000001 0.213301 0.356486 -0.000011 0.000000 0.000000 10 C -0.006605 0.000095 -0.000011 4.272078 0.626104 0.326458 11 O 0.009107 0.000000 0.000000 0.626104 8.021105 -0.084998 12 C 0.009034 -0.000020 0.000000 0.326458 -0.084998 5.389279 13 H -0.000184 0.000000 0.000000 -0.021492 0.005569 0.357421 14 H -0.000329 -0.000095 0.000001 -0.016573 0.001073 0.344532 15 H -0.000205 -0.000004 0.000000 -0.019533 0.001596 0.343678 13 14 15 1 N 0.004773 0.000873 0.003786 2 C -0.000011 -0.000223 -0.002829 3 C 0.000013 0.002514 0.000182 4 O 0.000032 0.005663 0.000086 5 H -0.000036 -0.001574 0.003465 6 H 0.000000 0.000131 0.000071 7 H -0.000184 -0.000329 -0.000205 8 O 0.000000 -0.000095 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.021492 -0.016573 -0.019533 11 O 0.005569 0.001073 0.001596 12 C 0.357421 0.344532 0.343678 13 H 0.509425 -0.019725 -0.021245 14 H -0.019725 0.534574 -0.028084 15 H -0.021245 -0.028084 0.555954 Mulliken atomic charges: 1 1 N -0.552963 2 C -0.233747 3 C 0.567226 4 O -0.445332 5 H 0.194026 6 H 0.203239 7 H 0.340051 8 O -0.558224 9 H 0.413706 10 C 0.588097 11 O -0.487316 12 C -0.554544 13 H 0.185459 14 H 0.177241 15 H 0.163082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212912 2 C 0.163518 3 C 0.567226 4 O -0.445332 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.144518 9 H 0.000000 10 C 0.588097 11 O -0.487316 12 C -0.028763 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.689743 2 C 0.295028 3 C 1.014643 4 O -0.680194 5 H 0.011125 6 H 0.015909 7 H 0.172453 8 O -0.703822 9 H 0.278962 10 C 1.081621 11 O -0.772882 12 C -0.069654 13 H 0.024098 14 H 0.018131 15 H 0.004326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.517290 2 C 0.322062 3 C 1.014643 4 O -0.680194 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.424860 9 H 0.000000 10 C 1.081621 11 O -0.772882 12 C -0.023099 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.9630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9520 Y= -0.4598 Z= -2.4987 Tot= 4.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4652 YY= -42.1030 ZZ= -48.7271 XY= 1.0304 XZ= -4.8952 YZ= -1.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3668 YY= 4.9955 ZZ= -1.6287 XY= 1.0304 XZ= -4.8952 YZ= -1.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.2036 YYY= -7.0502 ZZZ= -0.9773 XYY= -3.6073 XXY= 16.2619 XXZ= 0.0614 XZZ= -1.7361 YZZ= -2.5895 YYZ= 3.2836 XYZ= -0.2874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.7097 YYYY= -193.1817 ZZZZ= -176.8990 XXXY= -30.6711 XXXZ= -67.7431 YYYX= -7.5082 YYYZ= -1.4838 ZZZX= 5.3963 ZZZY= -1.4583 XXYY= -175.5025 XXZZ= -195.5171 YYZZ= -65.4529 XXYZ= 4.2703 YYXZ= 4.6217 ZZXY= 1.5450 N-N= 3.777652667420D+02 E-N=-1.778215996863D+03 KE= 4.331891506362D+02 Exact polarizability: 68.966 2.057 48.512 6.664 0.669 48.121 Approx polarizability: 94.451 3.665 68.022 19.193 4.831 78.228 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000205053 0.001246045 0.000383234 2 6 0.000042060 -0.000310567 -0.000006526 3 6 0.000229712 -0.000935433 -0.000651287 4 8 -0.000114601 0.000964711 0.000431517 5 1 -0.000013551 -0.000062608 -0.000082285 6 1 0.000049546 0.000067065 -0.000009357 7 1 0.000109859 -0.000439921 -0.000235538 8 8 0.000016635 0.000631869 -0.000008107 9 1 -0.000009995 -0.000527304 0.000155793 10 6 -0.000630323 -0.001927034 0.000388673 11 8 0.000131269 0.001076786 -0.000173750 12 6 -0.000056782 0.000404513 -0.000261946 13 1 0.000159567 -0.000073480 0.000017390 14 1 -0.000146077 -0.000062626 0.000038034 15 1 0.000027626 -0.000052016 0.000014153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927034 RMS 0.000495951 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.084139184 A.U. after 10 cycles Convg = 0.3662D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21459 -19.15848 -19.10926 -14.36405 -10.33769 Alpha occ. eigenvalues -- -10.28835 -10.25811 -10.18717 -1.12292 -1.03534 Alpha occ. eigenvalues -- -1.02925 -0.92882 -0.76033 -0.73509 -0.63552 Alpha occ. eigenvalues -- -0.58283 -0.51933 -0.51000 -0.49253 -0.48632 Alpha occ. eigenvalues -- -0.45924 -0.43932 -0.41369 -0.40762 -0.39725 Alpha occ. eigenvalues -- -0.39212 -0.36129 -0.33650 -0.29766 -0.25946 Alpha occ. eigenvalues -- -0.24576 Alpha virt. eigenvalues -- -0.00812 0.02684 0.06196 0.07256 0.09692 Alpha virt. eigenvalues -- 0.13858 0.15627 0.16544 0.18509 0.18768 Alpha virt. eigenvalues -- 0.23005 0.23796 0.28674 0.32549 0.35245 Alpha virt. eigenvalues -- 0.36973 0.48105 0.49903 0.53045 0.54502 Alpha virt. eigenvalues -- 0.57694 0.59359 0.62056 0.64724 0.64938 Alpha virt. eigenvalues -- 0.67250 0.68873 0.71587 0.75482 0.75875 Alpha virt. eigenvalues -- 0.77854 0.82755 0.84824 0.85303 0.87338 Alpha virt. eigenvalues -- 0.88014 0.89873 0.91264 0.92522 0.93872 Alpha virt. eigenvalues -- 0.94599 0.96671 1.01063 1.02914 1.06878 Alpha virt. eigenvalues -- 1.08745 1.10806 1.13775 1.23261 1.31441 Alpha virt. eigenvalues -- 1.34702 1.37034 1.38318 1.41673 1.49566 Alpha virt. eigenvalues -- 1.51348 1.55815 1.60692 1.67706 1.69644 Alpha virt. eigenvalues -- 1.70204 1.75326 1.77371 1.80194 1.81116 Alpha virt. eigenvalues -- 1.81676 1.82584 1.90194 1.91324 1.95256 Alpha virt. eigenvalues -- 1.97605 1.99641 2.00473 2.06620 2.09906 Alpha virt. eigenvalues -- 2.15285 2.18493 2.25938 2.28271 2.32754 Alpha virt. eigenvalues -- 2.38629 2.43035 2.43765 2.47558 2.57448 Alpha virt. eigenvalues -- 2.59796 2.63523 2.65478 2.70160 2.81745 Alpha virt. eigenvalues -- 2.89082 2.97897 2.98457 3.08224 3.11784 Alpha virt. eigenvalues -- 3.74773 3.96190 4.00101 4.09188 4.19874 Alpha virt. eigenvalues -- 4.23557 4.46824 4.51131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.078431 0.268006 -0.056772 -0.001727 -0.030488 -0.029229 2 C 0.268006 5.179781 0.279062 -0.082062 0.361893 0.361873 3 C -0.056772 0.279062 4.436994 0.594615 -0.038538 -0.035683 4 O -0.001727 -0.082062 0.594615 7.989713 0.000029 0.001378 5 H -0.030488 0.361893 -0.038538 0.000029 0.518108 -0.021384 6 H -0.029229 0.361873 -0.035683 0.001378 -0.021384 0.534184 7 H 0.281948 -0.033465 0.000423 0.000659 0.003921 -0.004953 8 O 0.002317 -0.092792 0.252071 -0.083720 0.004489 0.005447 9 H -0.000261 0.009512 -0.002563 0.010365 -0.000494 -0.000492 10 C 0.263472 -0.023476 0.001092 0.006423 -0.005653 0.002124 11 O -0.095779 0.003793 -0.000074 -0.000116 -0.000027 -0.000087 12 C -0.132991 0.002995 -0.001404 -0.002898 0.006090 -0.000100 13 H 0.004738 -0.000020 0.000015 0.000030 -0.000045 0.000000 14 H 0.000677 -0.000050 0.002469 0.005404 -0.001577 0.000135 15 H 0.003462 -0.002890 0.000183 0.000087 0.003623 0.000075 7 8 9 10 11 12 1 N 0.281948 0.002317 -0.000261 0.263472 -0.095779 -0.132991 2 C -0.033465 -0.092792 0.009512 -0.023476 0.003793 0.002995 3 C 0.000423 0.252071 -0.002563 0.001092 -0.000074 -0.001404 4 O 0.000659 -0.083720 0.010365 0.006423 -0.000116 -0.002898 5 H 0.003921 0.004489 -0.000494 -0.005653 -0.000027 0.006090 6 H -0.004953 0.005447 -0.000492 0.002124 -0.000087 -0.000100 7 H 0.410292 0.000002 -0.000001 -0.006011 0.010041 0.009209 8 O 0.000002 8.259197 0.215115 0.000092 0.000000 -0.000019 9 H -0.000001 0.215115 0.349979 -0.000010 0.000000 0.000000 10 C -0.006011 0.000092 -0.000010 4.277510 0.624820 0.333980 11 O 0.010041 0.000000 0.000000 0.624820 8.025012 -0.084433 12 C 0.009209 -0.000019 0.000000 0.333980 -0.084433 5.372715 13 H -0.000188 0.000000 0.000000 -0.021922 0.004986 0.360140 14 H -0.000340 -0.000091 0.000001 -0.016971 0.001047 0.347375 15 H -0.000218 -0.000004 0.000000 -0.020598 0.001671 0.343749 13 14 15 1 N 0.004738 0.000677 0.003462 2 C -0.000020 -0.000050 -0.002890 3 C 0.000015 0.002469 0.000183 4 O 0.000030 0.005404 0.000087 5 H -0.000045 -0.001577 0.003623 6 H 0.000000 0.000135 0.000075 7 H -0.000188 -0.000340 -0.000218 8 O 0.000000 -0.000091 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.021922 -0.016971 -0.020598 11 O 0.004986 0.001047 0.001671 12 C 0.360140 0.347375 0.343749 13 H 0.495672 -0.018306 -0.021056 14 H -0.018306 0.519488 -0.027406 15 H -0.021056 -0.027406 0.557442 Mulliken atomic charges: 1 1 N -0.555805 2 C -0.232160 3 C 0.568112 4 O -0.438179 5 H 0.200053 6 H 0.186710 7 H 0.328679 8 O -0.562104 9 H 0.418849 10 C 0.585130 11 O -0.490856 12 C -0.554408 13 H 0.195956 14 H 0.188145 15 H 0.161878 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.227126 2 C 0.154603 3 C 0.568112 4 O -0.438179 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.143255 9 H 0.000000 10 C 0.585130 11 O -0.490856 12 C -0.008430 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.688989 2 C 0.297148 3 C 1.012468 4 O -0.671358 5 H 0.014943 6 H 0.001404 7 H 0.160309 8 O -0.709453 9 H 0.285900 10 C 1.081433 11 O -0.775470 12 C -0.074569 13 H 0.033389 14 H 0.027421 15 H 0.005423 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.528679 2 C 0.313495 3 C 1.012468 4 O -0.671358 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.423553 9 H 0.000000 10 C 1.081433 11 O -0.775470 12 C -0.008336 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.8305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9320 Y= 0.0068 Z= -2.4924 Tot= 4.6554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3182 YY= -42.1094 ZZ= -48.6895 XY= 1.1482 XZ= -5.0627 YZ= -2.0522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2792 YY= 4.9297 ZZ= -1.6505 XY= 1.1482 XZ= -5.0627 YZ= -2.0522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.2632 YYY= -5.1651 ZZZ= -0.9770 XYY= -3.1656 XXY= 17.7090 XXZ= 0.0564 XZZ= -1.7453 YZZ= -2.1168 YYZ= 3.2158 XYZ= -0.3508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.3064 YYYY= -193.0309 ZZZZ= -176.6480 XXXY= -29.9614 XXXZ= -68.7903 YYYX= -6.4779 YYYZ= -2.1865 ZZZX= 5.0490 ZZZY= -1.6862 XXYY= -174.6781 XXZZ= -195.3692 YYZZ= -65.4343 XXYZ= 4.0398 YYXZ= 3.8502 ZZXY= 1.6191 N-N= 3.777652667420D+02 E-N=-1.778234824176D+03 KE= 4.331902825883D+02 Exact polarizability: 68.662 2.102 48.638 6.701 0.642 48.138 Approx polarizability: 93.967 3.739 68.172 19.161 4.824 78.266 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000279349 -0.001200571 -0.000194015 2 6 -0.000029122 0.000328090 -0.000092264 3 6 -0.000280790 0.000866073 0.000681422 4 8 0.000150619 -0.000841123 -0.000497192 5 1 0.000096289 0.000094581 0.000109078 6 1 -0.000108222 -0.000042647 -0.000056834 7 1 -0.000088213 0.000349040 0.000153424 8 8 -0.000025547 -0.000709797 0.000060937 9 1 0.000011517 0.000552898 -0.000163717 10 6 0.000637988 0.001912210 -0.000439249 11 8 -0.000120902 -0.001098608 0.000183567 12 6 0.000061788 -0.000421840 0.000279079 13 1 -0.000146449 0.000077335 0.000001490 14 1 0.000141531 0.000072008 -0.000018504 15 1 -0.000021139 0.000062351 -0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912210 RMS 0.000490223 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.086162145 A.U. after 10 cycles Convg = 0.4101D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21535 -19.16017 -19.10886 -14.36212 -10.33865 Alpha occ. eigenvalues -- -10.28792 -10.25503 -10.18812 -1.12403 -1.03654 Alpha occ. eigenvalues -- -1.02905 -0.92700 -0.75882 -0.73534 -0.63510 Alpha occ. eigenvalues -- -0.58149 -0.51882 -0.50928 -0.49196 -0.48615 Alpha occ. eigenvalues -- -0.45949 -0.43982 -0.41442 -0.40663 -0.39692 Alpha occ. eigenvalues -- -0.39245 -0.36120 -0.33794 -0.29925 -0.25819 Alpha occ. eigenvalues -- -0.24548 Alpha virt. eigenvalues -- -0.00851 0.02717 0.05930 0.07610 0.09953 Alpha virt. eigenvalues -- 0.14212 0.15609 0.16357 0.18705 0.18915 Alpha virt. eigenvalues -- 0.23082 0.23803 0.28700 0.32592 0.35179 Alpha virt. eigenvalues -- 0.37051 0.48154 0.50042 0.53130 0.54638 Alpha virt. eigenvalues -- 0.57762 0.59359 0.62111 0.64718 0.64898 Alpha virt. eigenvalues -- 0.67230 0.68931 0.71727 0.75454 0.75852 Alpha virt. eigenvalues -- 0.78116 0.82549 0.84816 0.85370 0.87427 Alpha virt. eigenvalues -- 0.88048 0.89916 0.91339 0.92409 0.93936 Alpha virt. eigenvalues -- 0.94709 0.96722 1.01011 1.02861 1.06782 Alpha virt. eigenvalues -- 1.08674 1.10708 1.13648 1.23355 1.31575 Alpha virt. eigenvalues -- 1.34747 1.37124 1.38225 1.41721 1.49533 Alpha virt. eigenvalues -- 1.51421 1.55837 1.60701 1.67715 1.69703 Alpha virt. eigenvalues -- 1.70252 1.75234 1.77274 1.80165 1.81060 Alpha virt. eigenvalues -- 1.81600 1.82616 1.90128 1.91326 1.95263 Alpha virt. eigenvalues -- 1.97626 1.99730 2.00540 2.06651 2.09977 Alpha virt. eigenvalues -- 2.15360 2.18595 2.25997 2.28274 2.32782 Alpha virt. eigenvalues -- 2.38632 2.43076 2.43750 2.47626 2.57579 Alpha virt. eigenvalues -- 2.59829 2.63480 2.65493 2.70145 2.81754 Alpha virt. eigenvalues -- 2.89050 2.97730 2.98449 3.08154 3.11870 Alpha virt. eigenvalues -- 3.74752 3.96289 4.00124 4.09097 4.19837 Alpha virt. eigenvalues -- 4.23539 4.46873 4.51245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.067957 0.268034 -0.056230 -0.001815 -0.030480 -0.028872 2 C 0.268034 5.175945 0.281460 -0.082463 0.362641 0.363979 3 C -0.056230 0.281460 4.436021 0.592228 -0.038470 -0.035363 4 O -0.001815 -0.082463 0.592228 8.002655 0.000094 0.001386 5 H -0.030480 0.362641 -0.038470 0.000094 0.511754 -0.020098 6 H -0.028872 0.363979 -0.035363 0.001386 -0.020098 0.519436 7 H 0.283230 -0.033405 0.000403 0.000656 0.003853 -0.004800 8 O 0.002317 -0.091456 0.254358 -0.083676 0.004301 0.005175 9 H -0.000264 0.009586 -0.002470 0.010453 -0.000499 -0.000488 10 C 0.268623 -0.023789 0.000828 0.006442 -0.005642 0.002123 11 O -0.095854 0.003769 -0.000069 -0.000117 -0.000029 -0.000084 12 C -0.132866 0.002921 -0.001380 -0.002919 0.006128 -0.000104 13 H 0.004764 -0.000014 0.000013 0.000031 -0.000040 0.000000 14 H 0.000630 -0.000123 0.002430 0.005500 -0.001569 0.000133 15 H 0.003484 -0.002760 0.000171 0.000085 0.003515 0.000071 7 8 9 10 11 12 1 N 0.283230 0.002317 -0.000264 0.268623 -0.095854 -0.132866 2 C -0.033405 -0.091456 0.009586 -0.023789 0.003769 0.002921 3 C 0.000403 0.254358 -0.002470 0.000828 -0.000069 -0.001380 4 O 0.000656 -0.083676 0.010453 0.006442 -0.000117 -0.002919 5 H 0.003853 0.004301 -0.000499 -0.005642 -0.000029 0.006128 6 H -0.004800 0.005175 -0.000488 0.002123 -0.000084 -0.000104 7 H 0.407639 0.000002 -0.000001 -0.006413 0.009730 0.009177 8 O 0.000002 8.251173 0.213589 0.000094 0.000000 -0.000019 9 H -0.000001 0.213589 0.355914 -0.000011 0.000000 0.000000 10 C -0.006413 0.000094 -0.000011 4.273781 0.624765 0.332420 11 O 0.009730 0.000000 0.000000 0.624765 8.029209 -0.084829 12 C 0.009177 -0.000019 0.000000 0.332420 -0.084829 5.375482 13 H -0.000188 0.000000 0.000000 -0.022088 0.005154 0.359068 14 H -0.000343 -0.000093 0.000001 -0.017076 0.001120 0.345472 15 H -0.000209 -0.000004 0.000000 -0.019973 0.001599 0.346180 13 14 15 1 N 0.004764 0.000630 0.003484 2 C -0.000014 -0.000123 -0.002760 3 C 0.000013 0.002430 0.000171 4 O 0.000031 0.005500 0.000085 5 H -0.000040 -0.001569 0.003515 6 H 0.000000 0.000133 0.000071 7 H -0.000188 -0.000343 -0.000209 8 O 0.000000 -0.000093 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.022088 -0.017076 -0.019973 11 O 0.005154 0.001120 0.001599 12 C 0.359068 0.345472 0.346180 13 H 0.503015 -0.019464 -0.020510 14 H -0.019464 0.530544 -0.027233 15 H -0.020510 -0.027233 0.544440 Mulliken atomic charges: 1 1 N -0.552657 2 C -0.234324 3 C 0.566069 4 O -0.448539 5 H 0.204543 6 H 0.197508 7 H 0.330669 8 O -0.555759 9 H 0.414191 10 C 0.585918 11 O -0.494361 12 C -0.554733 13 H 0.190260 14 H 0.180072 15 H 0.171145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.221988 2 C 0.167727 3 C 0.566069 4 O -0.448539 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.141568 9 H 0.000000 10 C 0.585918 11 O -0.494361 12 C -0.013257 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.686585 2 C 0.292207 3 C 1.016126 4 O -0.684399 5 H 0.019467 6 H 0.011834 7 H 0.162736 8 O -0.701737 9 H 0.279866 10 C 1.083097 11 O -0.780946 12 C -0.073480 13 H 0.028704 14 H 0.021259 15 H 0.011848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.523848 2 C 0.323509 3 C 1.016126 4 O -0.684399 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.421871 9 H 0.000000 10 C 1.083097 11 O -0.780946 12 C -0.011668 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.8725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9741 Y= -0.2298 Z= -2.7264 Tot= 4.8249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4664 YY= -42.1077 ZZ= -48.5993 XY= 1.1769 XZ= -5.0084 YZ= -2.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4086 YY= 4.9501 ZZ= -1.5415 XY= 1.1769 XZ= -5.0084 YZ= -2.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.6316 YYY= -6.1048 ZZZ= -1.7500 XYY= -3.4014 XXY= 16.9950 XXZ= -0.6472 XZZ= -1.6510 YZZ= -2.3016 YYZ= 2.9771 XYZ= -0.3548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.4898 YYYY= -193.1074 ZZZZ= -175.9769 XXXY= -29.8365 XXXZ= -68.4661 YYYX= -6.7306 YYYZ= -1.8651 ZZZX= 5.0530 ZZZY= -1.8306 XXYY= -175.1148 XXZZ= -195.4325 YYZZ= -65.2352 XXYZ= 4.0259 YYXZ= 4.1310 ZZXY= 1.9158 N-N= 3.777652667420D+02 E-N=-1.778247576290D+03 KE= 4.331910435759D+02 Exact polarizability: 68.834 2.060 48.585 6.649 0.647 48.012 Approx polarizability: 94.185 3.698 68.095 19.056 4.800 77.985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000115615 0.000415387 0.000867745 2 6 -0.000177575 0.000097037 -0.000322644 3 6 -0.000468732 -0.000783604 -0.001870460 4 8 0.000013522 0.000614138 0.001517167 5 1 -0.000023238 -0.000129530 0.000033474 6 1 0.000006770 0.000117757 -0.000214559 7 1 0.000120236 -0.000123048 -0.000407756 8 8 0.000593990 -0.000121954 0.000859114 9 1 0.000000227 0.000151743 -0.000437484 10 6 -0.000828031 0.000339205 -0.001194888 11 8 0.000569990 -0.000350861 0.001195483 12 6 0.000029670 -0.000302495 0.000016585 13 1 0.000011384 -0.000018719 -0.000137518 14 1 -0.000075696 -0.000000187 -0.000070161 15 1 0.000111866 0.000095133 0.000165904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870460 RMS 0.000557122 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7652667420 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 377.7652667420 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) = -437.082451565 A.U. after 10 cycles Convg = 0.4116D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 55.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21488 -19.15795 -19.10880 -14.36276 -10.33730 Alpha occ. eigenvalues -- -10.28859 -10.25812 -10.19240 -1.12290 -1.03498 Alpha occ. eigenvalues -- -1.02871 -0.92791 -0.76059 -0.73852 -0.63561 Alpha occ. eigenvalues -- -0.58305 -0.51913 -0.50944 -0.49371 -0.48601 Alpha occ. eigenvalues -- -0.46020 -0.44212 -0.41415 -0.40894 -0.39943 Alpha occ. eigenvalues -- -0.39345 -0.36244 -0.33636 -0.29704 -0.25847 Alpha occ. eigenvalues -- -0.24534 Alpha virt. eigenvalues -- -0.00788 0.02630 0.06116 0.07338 0.09549 Alpha virt. eigenvalues -- 0.13861 0.15347 0.15939 0.18213 0.18606 Alpha virt. eigenvalues -- 0.22911 0.23473 0.28674 0.32538 0.35303 Alpha virt. eigenvalues -- 0.36844 0.47994 0.49806 0.52915 0.54447 Alpha virt. eigenvalues -- 0.57663 0.59048 0.61977 0.64583 0.64809 Alpha virt. eigenvalues -- 0.67247 0.68951 0.71504 0.75301 0.75770 Alpha virt. eigenvalues -- 0.77810 0.82758 0.84713 0.85262 0.87377 Alpha virt. eigenvalues -- 0.88086 0.89959 0.91063 0.92220 0.93836 Alpha virt. eigenvalues -- 0.94449 0.96512 1.00817 1.02913 1.06922 Alpha virt. eigenvalues -- 1.08802 1.10900 1.13820 1.23240 1.31407 Alpha virt. eigenvalues -- 1.34615 1.37029 1.38332 1.41636 1.49569 Alpha virt. eigenvalues -- 1.51374 1.55766 1.60718 1.67671 1.69583 Alpha virt. eigenvalues -- 1.70182 1.75318 1.77407 1.80204 1.81110 Alpha virt. eigenvalues -- 1.81694 1.82566 1.90146 1.91274 1.95175 Alpha virt. eigenvalues -- 1.97547 1.99686 2.00458 2.06611 2.09876 Alpha virt. eigenvalues -- 2.15151 2.18421 2.25743 2.27996 2.32643 Alpha virt. eigenvalues -- 2.38585 2.42965 2.43676 2.47532 2.57454 Alpha virt. eigenvalues -- 2.59810 2.63558 2.65500 2.70151 2.81749 Alpha virt. eigenvalues -- 2.89130 2.97965 2.98544 3.08255 3.11805 Alpha virt. eigenvalues -- 3.74781 3.96273 4.00148 4.09223 4.19612 Alpha virt. eigenvalues -- 4.23562 4.46726 4.51053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.072827 0.269956 -0.057167 -0.001782 -0.031169 -0.028405 2 C 0.269956 5.178402 0.277938 -0.081848 0.360373 0.362871 3 C -0.057167 0.277938 4.439409 0.595469 -0.039632 -0.035457 4 O -0.001782 -0.081848 0.595469 7.985262 0.000055 0.001306 5 H -0.031169 0.360373 -0.039632 0.000055 0.532635 -0.021859 6 H -0.028405 0.362871 -0.035457 0.001306 -0.021859 0.526717 7 H 0.284843 -0.032902 0.000403 0.000635 0.003904 -0.004782 8 O 0.002308 -0.092714 0.249876 -0.083709 0.004631 0.005489 9 H -0.000261 0.009518 -0.002505 0.010512 -0.000512 -0.000486 10 C 0.266724 -0.023744 0.001212 0.006426 -0.005871 0.002088 11 O -0.095629 0.003814 -0.000073 -0.000114 -0.000031 -0.000085 12 C -0.135528 0.003074 -0.001503 -0.002923 0.006050 -0.000113 13 H 0.004748 -0.000017 0.000014 0.000031 -0.000041 0.000000 14 H 0.000913 -0.000149 0.002555 0.005565 -0.001582 0.000133 15 H 0.003770 -0.002961 0.000196 0.000088 0.003569 0.000076 7 8 9 10 11 12 1 N 0.284843 0.002308 -0.000261 0.266724 -0.095629 -0.135528 2 C -0.032902 -0.092714 0.009518 -0.023744 0.003814 0.003074 3 C 0.000403 0.249876 -0.002505 0.001212 -0.000073 -0.001503 4 O 0.000635 -0.083709 0.010512 0.006426 -0.000114 -0.002923 5 H 0.003904 0.004631 -0.000512 -0.005871 -0.000031 0.006050 6 H -0.004782 0.005489 -0.000486 0.002088 -0.000085 -0.000113 7 H 0.398258 0.000002 -0.000001 -0.006222 0.009406 0.009066 8 O 0.000002 8.263876 0.214837 0.000093 0.000000 -0.000020 9 H -0.000001 0.214837 0.350537 -0.000011 0.000000 0.000000 10 C -0.006222 0.000093 -0.000011 4.275637 0.626109 0.328228 11 O 0.009406 0.000000 0.000000 0.626109 8.016942 -0.084585 12 C 0.009066 -0.000020 0.000000 0.328228 -0.084585 5.386276 13 H -0.000184 0.000000 0.000000 -0.021341 0.005392 0.358598 14 H -0.000326 -0.000092 0.000001 -0.016476 0.001000 0.346516 15 H -0.000214 -0.000004 0.000000 -0.020163 0.001669 0.341060 13 14 15 1 N 0.004748 0.000913 0.003770 2 C -0.000017 -0.000149 -0.002961 3 C 0.000014 0.002555 0.000196 4 O 0.000031 0.005565 0.000088 5 H -0.000041 -0.001582 0.003569 6 H 0.000000 0.000133 0.000076 7 H -0.000184 -0.000326 -0.000214 8 O 0.000000 -0.000092 -0.000004 9 H 0.000000 0.000001 0.000000 10 C -0.021341 -0.016476 -0.020163 11 O 0.005392 0.001000 0.001669 12 C 0.358598 0.346516 0.341060 13 H 0.501970 -0.018560 -0.021801 14 H -0.018560 0.523417 -0.028254 15 H -0.021801 -0.028254 0.569232 Mulliken atomic charges: 1 1 N -0.556149 2 C -0.231613 3 C 0.569265 4 O -0.434973 5 H 0.189480 6 H 0.192507 7 H 0.338113 8 O -0.564572 9 H 0.418372 10 C 0.587311 11 O -0.483814 12 C -0.554195 13 H 0.191189 14 H 0.185341 15 H 0.153736 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.218036 2 C 0.150375 3 C 0.569265 4 O -0.434973 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.146201 9 H 0.000000 10 C 0.587311 11 O -0.483814 12 C -0.023928 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.692255 2 C 0.299949 3 C 1.010985 4 O -0.667150 5 H 0.006545 6 H 0.005529 7 H 0.170099 8 O -0.711555 9 H 0.285014 10 C 1.080022 11 O -0.767408 12 C -0.070712 13 H 0.028801 14 H 0.024311 15 H -0.002177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.522156 2 C 0.312024 3 C 1.010985 4 O -0.667150 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.426541 9 H 0.000000 10 C 1.080022 11 O -0.767408 12 C -0.019776 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1090.9201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9099 Y= -0.2235 Z= -2.2641 Tot= 4.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3161 YY= -42.1026 ZZ= -48.8189 XY= 1.0023 XZ= -4.9491 YZ= -1.9740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2369 YY= 4.9766 ZZ= -1.7397 XY= 1.0023 XZ= -4.9491 YZ= -1.9740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.8342 YYY= -6.1121 ZZZ= -0.1995 XYY= -3.3708 XXY= 16.9766 XXZ= 0.7655 XZZ= -1.8314 YZZ= -2.4063 YYZ= 3.5223 XYZ= -0.2838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.5143 YYYY= -193.0877 ZZZZ= -177.5843 XXXY= -30.7914 XXXZ= -68.0677 YYYX= -7.2505 YYYZ= -1.8054 ZZZX= 5.3959 ZZZY= -1.3113 XXYY= -175.0590 XXZZ= -195.4561 YYZZ= -65.6513 XXYZ= 4.2846 YYXZ= 4.3421 ZZXY= 1.2478 N-N= 3.777652667420D+02 E-N=-1.778203372551D+03 KE= 4.331883625595D+02 Exact polarizability: 68.790 2.097 48.558 6.717 0.665 48.248 Approx polarizability: 94.226 3.702 68.087 19.297 4.857 78.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000187462 -0.000367501 -0.000673275 2 6 0.000184530 -0.000098816 0.000236860 3 6 0.000421801 0.000714367 0.001889540 4 8 0.000023196 -0.000495645 -0.001558064 5 1 0.000105128 0.000164033 -0.000028019 6 1 -0.000060542 -0.000072216 0.000145579 7 1 -0.000101556 0.000048731 0.000322784 8 8 -0.000606222 0.000048499 -0.000814855 9 1 0.000001761 -0.000132567 0.000432866 10 6 0.000830039 -0.000352386 0.001136439 11 8 -0.000558057 0.000332321 -0.001171205 12 6 -0.000018089 0.000288671 0.000025309 13 1 -0.000003946 0.000011368 0.000152413 14 1 0.000074346 -0.000004539 0.000087503 15 1 -0.000104926 -0.000084318 -0.000183874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889540 RMS 0.000540603 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= 8.4518125510D-04 Isotropic polarizability= 55.17 Bohr**3. 1 2 3 1 0.688169D+02 2 0.207960D+01 0.485724D+02 3 0.668284D+01 0.656219D+00 0.481286D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.6939972287D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 22 D= 2.6008452194D-03 Max difference in off-diagonal hyperpolarizabilities= 5.3990740183D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.614770D+02 K= 2 block: 1 2 1 0.804802D+02 2 -0.119045D+02 -0.334271D+02 K= 3 block: 1 2 3 1 0.118585D+02 2 -0.980969D+01 0.705960D+01 3 -0.181560D+02 -0.463123D+01 -0.623765D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.6980 -3.7994 -0.0017 -0.0011 -0.0008 16.9200 Low frequencies --- 47.7727 72.3078 77.0642 Diagonal vibrational polarizability: 26.4431075 20.3157510 18.2618466 Diagonal vibrational hyperpolarizability: -100.3244357 -114.6670014 -255.4971807 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 -- 47.7112 72.2533 77.0549 Red. masses -- 7.9348 4.6855 4.7619 Frc consts -- 0.0106 0.0144 0.0167 IR Inten -- 0.3570 2.2191 1.1966 Raman Activ -- 0.9846 1.2754 1.2507 Depolar (P) -- 0.7418 0.7493 0.7042 Depolar (U) -- 0.8517 0.8567 0.8265 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 -0.08 0.01 0.00 0.15 0.03 -0.14 -0.12 2 6 -0.01 0.08 -0.09 0.01 -0.10 0.13 -0.02 -0.18 -0.02 3 6 -0.01 0.05 -0.05 -0.03 0.02 -0.01 0.12 0.00 -0.04 4 8 0.08 0.36 -0.25 -0.11 0.09 -0.03 0.24 0.04 -0.09 5 1 0.03 0.17 -0.04 -0.02 -0.26 0.04 -0.11 -0.32 -0.12 6 1 -0.01 0.11 -0.18 0.02 -0.15 0.29 -0.07 -0.20 0.18 7 1 -0.02 -0.08 -0.20 0.15 -0.10 0.01 0.09 -0.15 -0.14 8 8 -0.12 -0.35 0.21 0.03 0.04 -0.15 0.09 0.12 0.03 9 1 -0.10 -0.30 0.18 -0.01 0.11 -0.24 0.19 0.22 0.03 10 6 0.01 -0.03 0.03 0.05 -0.02 0.00 -0.11 0.00 0.03 11 8 0.00 -0.16 0.00 0.21 -0.09 -0.24 -0.13 0.09 0.08 12 6 0.06 0.07 0.20 -0.16 0.07 0.19 -0.24 0.04 0.12 13 1 0.09 0.01 0.25 -0.15 0.09 0.08 -0.23 0.05 0.02 14 1 0.09 0.05 0.31 -0.11 -0.02 0.43 -0.19 0.00 0.29 15 1 0.02 0.22 0.19 -0.36 0.21 0.20 -0.40 0.11 0.13 4 5 6 A A A Frequencies -- 156.4875 283.9697 284.2832 Red. masses -- 1.0602 2.5571 5.7492 Frc consts -- 0.0153 0.1215 0.2738 IR Inten -- 0.4277 2.7476 0.7930 Raman Activ -- 0.0463 0.9543 0.2487 Depolar (P) -- 0.7401 0.4852 0.6672 Depolar (U) -- 0.8507 0.6534 0.8004 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.06 0.00 0.16 -0.12 0.17 0.23 2 6 0.01 0.00 0.00 0.08 0.15 -0.10 -0.07 -0.15 -0.05 3 6 0.01 0.01 0.00 0.03 0.02 -0.06 -0.07 -0.10 -0.14 4 8 0.01 0.01 0.00 0.08 -0.05 -0.03 0.20 -0.18 -0.18 5 1 0.03 0.02 0.01 0.34 0.37 0.06 -0.03 -0.34 -0.15 6 1 0.00 0.01 -0.02 0.06 0.25 -0.43 0.10 -0.28 0.12 7 1 0.01 -0.03 -0.02 -0.22 0.03 0.21 -0.07 0.22 0.27 8 8 0.01 0.01 0.01 0.01 -0.01 0.02 -0.16 0.10 0.09 9 1 0.01 0.02 0.00 0.01 -0.08 0.09 0.05 0.14 0.24 10 6 -0.01 0.00 0.01 -0.02 -0.05 0.05 -0.02 0.09 0.04 11 8 0.02 -0.01 -0.02 0.05 0.02 -0.02 0.03 -0.03 -0.06 12 6 -0.04 -0.01 0.01 -0.17 -0.10 -0.01 0.15 0.10 0.04 13 1 -0.26 0.25 0.45 -0.17 -0.06 -0.21 0.19 0.02 0.15 14 1 -0.40 -0.24 -0.40 -0.12 -0.10 0.10 0.15 0.17 -0.06 15 1 0.52 -0.07 -0.08 -0.34 -0.15 0.02 0.26 0.12 0.02 7 8 9 A A A Frequencies -- 405.7256 461.9210 500.8596 Red. masses -- 6.3902 2.1905 1.6966 Frc consts -- 0.6198 0.2754 0.2508 IR Inten -- 7.2512 6.6299 16.2545 Raman Activ -- 1.6522 0.2144 6.0802 Depolar (P) -- 0.3481 0.7452 0.7499 Depolar (U) -- 0.5164 0.8540 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.18 0.09 0.14 0.01 0.17 -0.03 0.00 -0.06 0.01 2 6 -0.04 0.03 0.06 -0.01 0.03 -0.02 0.01 0.01 -0.03 3 6 0.15 0.02 0.08 0.03 0.09 -0.05 0.05 0.15 -0.09 4 8 0.13 0.01 0.09 0.01 -0.03 0.02 -0.04 -0.03 0.04 5 1 -0.02 0.02 0.06 -0.20 -0.31 -0.23 0.05 -0.32 -0.21 6 1 -0.12 0.06 0.09 0.02 -0.10 0.40 -0.12 -0.02 0.31 7 1 -0.16 0.22 0.28 0.13 -0.05 -0.30 -0.23 0.25 0.40 8 8 0.28 -0.18 -0.15 0.01 -0.02 -0.01 0.00 -0.01 0.02 9 1 -0.04 -0.24 -0.38 -0.08 -0.27 0.13 -0.10 -0.43 0.31 10 6 -0.20 0.06 -0.05 0.05 0.07 0.08 0.03 -0.06 -0.09 11 8 -0.22 -0.13 -0.11 0.02 -0.14 0.07 -0.01 0.05 0.00 12 6 0.04 0.13 -0.03 -0.09 -0.03 -0.05 0.02 0.00 0.03 13 1 0.14 -0.07 0.12 -0.17 0.17 -0.30 -0.01 0.01 0.17 14 1 0.11 0.28 -0.11 -0.16 -0.08 -0.12 -0.01 -0.12 0.15 15 1 0.15 0.22 -0.07 -0.19 -0.32 0.01 0.04 0.22 -0.01 10 11 12 A A A Frequencies -- 538.0843 588.4127 646.1395 Red. masses -- 2.1099 3.5575 1.9050 Frc consts -- 0.3599 0.7257 0.4686 IR Inten -- 43.2093 47.4831 106.7944 Raman Activ -- 1.2588 4.2660 0.5472 Depolar (P) -- 0.7205 0.7471 0.2472 Depolar (U) -- 0.8376 0.8552 0.3964 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.05 0.00 0.07 -0.07 0.06 -0.07 0.09 0.11 2 6 0.04 -0.02 0.03 0.19 -0.08 -0.05 0.02 -0.02 -0.03 3 6 -0.02 -0.08 0.03 0.08 -0.02 -0.08 0.03 -0.02 -0.01 4 8 -0.01 0.02 -0.02 -0.19 0.03 -0.02 -0.04 0.01 0.00 5 1 0.05 0.11 0.10 0.35 -0.04 -0.02 0.02 -0.01 -0.03 6 1 0.12 -0.02 -0.12 0.17 -0.05 -0.15 0.05 -0.03 -0.02 7 1 -0.10 0.43 0.48 0.23 -0.12 -0.02 0.33 -0.46 -0.61 8 8 -0.01 0.02 0.02 0.05 0.08 0.12 0.04 0.01 0.03 9 1 0.10 0.26 -0.10 0.29 -0.10 0.50 0.09 -0.02 0.10 10 6 0.12 -0.01 -0.14 -0.12 0.08 0.06 0.05 -0.09 -0.15 11 8 -0.07 -0.12 0.08 -0.09 -0.11 -0.06 -0.05 0.05 0.04 12 6 -0.05 0.07 -0.06 -0.02 0.10 -0.06 0.01 -0.04 -0.02 13 1 -0.20 0.32 -0.06 0.09 -0.07 -0.11 -0.03 0.00 0.18 14 1 -0.17 -0.24 0.17 0.07 0.34 -0.24 -0.01 -0.21 0.21 15 1 -0.15 0.23 -0.06 0.04 -0.05 -0.04 -0.01 0.31 -0.07 13 14 15 A A A Frequencies -- 663.8281 700.2034 814.4935 Red. masses -- 1.6196 2.6237 4.0448 Frc consts -- 0.4205 0.7579 1.5810 IR Inten -- 61.9987 42.1004 2.0540 Raman Activ -- 2.2945 3.0577 10.6351 Depolar (P) -- 0.5776 0.5922 0.0708 Depolar (U) -- 0.7323 0.7439 0.1323 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.04 -0.02 0.08 -0.08 0.05 -0.11 -0.16 0.06 2 6 -0.02 0.00 -0.10 0.10 0.07 0.10 -0.15 -0.10 -0.15 3 6 0.06 0.02 -0.04 -0.02 0.17 -0.07 0.01 0.05 0.02 4 8 -0.08 -0.01 0.02 0.07 -0.08 0.03 -0.01 0.02 0.05 5 1 -0.08 -0.17 -0.20 0.24 -0.11 0.01 0.03 0.03 -0.06 6 1 -0.04 -0.05 0.11 -0.02 0.11 0.20 -0.31 0.02 -0.28 7 1 -0.19 0.12 0.10 0.29 -0.26 -0.19 -0.19 -0.31 -0.11 8 8 0.06 -0.06 0.09 -0.14 -0.07 0.00 0.03 -0.02 0.00 9 1 0.35 0.74 -0.36 -0.05 0.54 -0.47 -0.08 -0.03 -0.09 10 6 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.10 -0.06 0.08 11 8 0.03 0.03 -0.01 -0.06 -0.04 0.00 0.15 -0.03 0.11 12 6 0.01 -0.04 0.03 -0.02 0.07 -0.05 -0.01 0.27 -0.15 13 1 0.00 -0.04 0.02 0.02 0.00 0.01 -0.07 0.40 -0.25 14 1 0.00 -0.05 0.02 0.03 0.13 -0.05 -0.04 0.24 -0.15 15 1 0.00 -0.08 0.04 0.02 0.15 -0.07 -0.04 0.27 -0.15 16 17 18 A A A Frequencies -- 857.0318 971.3110 1054.9456 Red. masses -- 3.7694 1.8795 1.7964 Frc consts -- 1.6312 1.0447 1.1779 IR Inten -- 11.1198 26.5534 15.0789 Raman Activ -- 9.7502 1.7968 2.3601 Depolar (P) -- 0.2192 0.5708 0.6043 Depolar (U) -- 0.3595 0.7267 0.7534 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.05 -0.03 0.01 0.00 0.00 0.04 0.09 -0.04 2 6 -0.13 0.19 0.28 0.09 0.13 -0.04 -0.07 -0.10 0.04 3 6 0.05 -0.06 -0.15 -0.03 -0.12 0.08 0.01 0.09 -0.05 4 8 -0.06 -0.10 -0.17 0.01 0.03 -0.02 -0.01 -0.02 0.01 5 1 -0.24 0.17 0.26 -0.19 -0.25 -0.27 0.01 0.22 0.22 6 1 -0.29 0.27 0.26 0.20 -0.06 0.45 0.05 -0.07 -0.31 7 1 -0.07 -0.10 -0.07 -0.29 -0.03 0.00 0.10 0.17 0.05 8 8 0.11 -0.01 0.05 -0.02 0.02 -0.02 0.02 -0.01 0.02 9 1 0.49 0.07 0.33 0.00 0.00 0.02 -0.02 -0.01 -0.02 10 6 0.02 -0.03 0.01 -0.03 -0.09 0.04 0.02 -0.01 0.00 11 8 0.03 0.00 0.03 0.04 -0.01 0.02 0.05 -0.02 0.04 12 6 0.00 0.06 -0.04 -0.09 0.03 -0.07 -0.13 -0.04 -0.04 13 1 -0.02 0.08 -0.03 0.08 -0.30 0.23 0.11 -0.53 0.34 14 1 0.00 0.05 -0.02 0.10 0.28 -0.05 0.15 0.34 -0.04 15 1 0.00 0.08 -0.04 0.12 0.37 -0.16 0.20 0.30 -0.15 19 20 21 A A A Frequencies -- 1067.0662 1162.6895 1172.6903 Red. masses -- 1.7443 3.1902 2.2485 Frc consts -- 1.1702 2.5409 1.8219 IR Inten -- 8.8317 257.9112 85.9874 Raman Activ -- 1.3040 1.0239 2.3399 Depolar (P) -- 0.6653 0.6440 0.7447 Depolar (U) -- 0.7990 0.7835 0.8536 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 -0.03 -0.14 0.06 -0.08 -0.11 0.03 -0.09 2 6 0.00 -0.01 0.01 0.12 -0.09 0.09 0.12 -0.05 0.10 3 6 0.00 0.01 -0.01 0.22 0.00 -0.02 -0.12 0.08 -0.03 4 8 0.00 0.00 0.00 0.02 0.04 0.09 -0.01 -0.03 -0.04 5 1 0.02 0.02 0.03 -0.08 0.17 0.22 0.16 -0.02 0.12 6 1 0.02 -0.01 -0.04 0.15 -0.06 -0.08 0.61 -0.24 -0.08 7 1 -0.01 -0.01 -0.02 -0.43 0.00 -0.12 -0.38 -0.02 -0.13 8 8 0.00 0.00 0.00 -0.18 -0.03 -0.11 0.10 0.01 0.08 9 1 -0.01 0.00 -0.01 0.54 0.12 0.44 -0.35 -0.07 -0.26 10 6 -0.08 0.08 0.15 -0.01 -0.06 0.02 -0.03 -0.10 0.02 11 8 0.02 -0.02 -0.03 0.03 0.02 0.01 0.02 0.02 0.00 12 6 0.07 -0.07 -0.13 0.01 0.02 0.00 0.03 0.04 0.00 13 1 -0.13 0.18 0.24 -0.03 0.10 -0.06 -0.03 0.17 -0.14 14 1 0.02 -0.49 0.44 -0.02 0.01 -0.04 -0.05 -0.01 -0.07 15 1 -0.18 0.57 -0.18 -0.03 0.01 0.00 -0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1284.6118 1325.5105 1360.5812 Red. masses -- 1.3463 1.5369 1.9427 Frc consts -- 1.3090 1.5909 2.1189 IR Inten -- 18.9216 50.0566 53.8481 Raman Activ -- 8.5450 5.0674 2.2198 Depolar (P) -- 0.7139 0.7462 0.7051 Depolar (U) -- 0.8331 0.8547 0.8271 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.03 -0.07 0.03 0.02 -0.02 -0.05 -0.08 0.02 2 6 0.05 -0.02 0.04 -0.09 0.04 -0.01 0.02 0.01 0.01 3 6 -0.02 -0.05 0.03 -0.12 0.03 0.01 -0.12 0.04 -0.01 4 8 0.00 0.00 -0.01 0.03 0.02 0.04 0.03 0.01 0.03 5 1 0.75 -0.29 -0.05 0.42 -0.22 -0.11 -0.08 -0.11 -0.07 6 1 -0.49 0.23 0.07 0.30 -0.14 -0.09 0.24 -0.08 -0.12 7 1 0.05 0.07 -0.05 0.28 0.11 0.07 -0.41 -0.24 -0.13 8 8 0.00 0.01 0.00 0.03 -0.04 -0.05 0.03 -0.03 -0.02 9 1 -0.06 -0.01 -0.04 0.56 0.08 0.37 0.33 0.05 0.21 10 6 0.03 0.05 -0.01 -0.05 -0.08 0.02 0.11 0.19 -0.05 11 8 0.03 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.02 0.00 12 6 -0.02 -0.02 0.00 0.02 0.00 0.01 -0.04 0.02 -0.03 13 1 0.02 -0.10 0.04 -0.04 0.12 -0.10 0.14 -0.34 0.24 14 1 0.02 0.02 0.02 -0.02 0.03 -0.10 0.00 -0.16 0.30 15 1 0.05 0.02 -0.02 -0.05 0.09 0.00 0.13 -0.30 0.01 25 26 27 A A A Frequencies -- 1422.7722 1428.5594 1482.4695 Red. masses -- 1.5203 1.8163 1.0995 Frc consts -- 1.8132 2.1839 1.4236 IR Inten -- 43.2984 66.8694 17.0936 Raman Activ -- 1.7390 5.2077 14.0670 Depolar (P) -- 0.5747 0.6723 0.7112 Depolar (U) -- 0.7299 0.8040 0.8312 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 -0.01 -0.02 -0.05 0.00 0.01 -0.01 0.00 2 6 -0.06 0.03 0.01 -0.12 0.08 0.05 -0.06 -0.01 -0.05 3 6 0.09 -0.03 0.00 0.15 -0.05 -0.01 0.02 0.00 0.00 4 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 1 0.18 -0.11 -0.04 0.26 -0.37 -0.18 0.38 0.43 0.25 6 1 0.19 -0.07 -0.07 0.57 -0.18 -0.30 0.13 -0.24 0.57 7 1 0.21 0.09 0.06 -0.07 -0.09 -0.04 -0.13 -0.06 -0.05 8 8 -0.02 0.01 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 9 1 -0.15 -0.02 -0.09 -0.26 -0.03 -0.16 -0.01 0.00 -0.01 10 6 -0.05 -0.08 0.02 0.05 0.09 -0.02 0.01 0.02 0.00 11 8 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 12 6 0.00 0.13 -0.07 -0.01 -0.07 0.03 -0.02 -0.01 0.00 13 1 0.22 -0.32 0.23 -0.10 0.12 -0.08 -0.03 0.06 -0.18 14 1 -0.16 -0.38 0.36 0.10 0.18 -0.13 0.09 0.00 0.21 15 1 0.01 -0.52 0.04 0.03 0.22 -0.02 0.30 -0.03 -0.05 28 29 30 A A A Frequencies -- 1496.0578 1509.7454 1519.4424 Red. masses -- 1.5755 1.1016 1.0632 Frc consts -- 2.0776 1.4794 1.4462 IR Inten -- 57.5000 5.6288 12.5871 Raman Activ -- 3.3872 12.3254 15.5672 Depolar (P) -- 0.4879 0.7498 0.7044 Depolar (U) -- 0.6558 0.8570 0.8266 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 -0.07 -0.03 -0.03 -0.02 0.00 0.02 0.01 0.00 2 6 0.06 0.03 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.00 3 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 0.14 0.01 0.13 0.22 0.11 0.09 0.01 0.02 6 1 0.23 -0.08 0.13 0.11 -0.13 0.27 -0.03 0.00 0.03 7 1 0.76 0.22 0.23 0.05 0.00 0.01 -0.11 -0.02 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.05 -0.02 0.01 0.04 -0.03 0.01 -0.02 -0.01 11 8 0.05 -0.01 0.03 0.02 -0.01 0.02 -0.01 0.00 -0.01 12 6 -0.02 -0.02 -0.01 0.04 0.01 0.01 0.01 -0.02 -0.05 13 1 -0.11 0.11 0.05 0.13 -0.22 0.30 -0.28 0.34 0.55 14 1 0.17 0.13 0.16 -0.25 -0.08 -0.46 0.35 0.37 0.11 15 1 0.14 -0.07 -0.02 -0.59 0.10 0.09 -0.26 -0.36 0.07 31 32 33 A A A Frequencies -- 1810.5572 1862.2540 3059.6689 Red. masses -- 8.1102 10.0742 1.0396 Frc consts -- 15.6642 20.5844 5.7340 IR Inten -- 303.1682 259.5653 4.8985 Raman Activ -- 8.4720 4.8671 73.9115 Depolar (P) -- 0.3351 0.3847 0.0133 Depolar (U) -- 0.5020 0.5557 0.0263 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.00 0.00 0.01 3 6 -0.01 -0.02 -0.03 0.14 0.35 0.62 0.00 0.00 0.00 4 8 0.01 0.01 0.02 -0.11 -0.21 -0.39 0.00 0.00 0.00 5 1 -0.01 0.03 0.00 0.04 -0.12 -0.07 0.01 0.04 -0.08 6 1 0.02 -0.03 0.03 0.12 -0.04 -0.15 -0.02 -0.03 -0.01 7 1 0.48 0.17 0.13 -0.01 0.01 0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.00 0.00 0.00 9 1 -0.02 0.00 -0.01 0.35 0.06 0.25 0.00 0.00 0.00 10 6 0.51 -0.15 0.38 0.04 0.00 0.03 0.00 0.00 0.00 11 8 -0.31 0.09 -0.23 -0.02 0.00 -0.02 0.00 0.00 0.00 12 6 -0.03 0.02 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.04 13 1 0.10 -0.21 0.16 0.02 -0.03 -0.01 -0.30 -0.17 -0.05 14 1 -0.06 0.05 -0.14 -0.01 -0.03 0.03 0.44 -0.32 -0.22 15 1 -0.11 0.13 -0.03 0.02 0.01 0.00 0.11 0.12 0.70 34 35 36 A A A Frequencies -- 3075.9360 3116.6331 3123.0306 Red. masses -- 1.0610 1.1027 1.1005 Frc consts -- 5.9144 6.3104 6.3242 IR Inten -- 15.4493 5.4532 9.1825 Raman Activ -- 104.6589 60.3310 40.9467 Depolar (P) -- 0.0620 0.6987 0.7247 Depolar (U) -- 0.1167 0.8226 0.8404 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.07 -0.03 -0.08 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.40 0.67 0.05 0.29 -0.53 0.00 0.00 0.00 6 1 0.26 0.54 0.12 0.34 0.69 0.18 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.07 13 1 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.07 -0.03 0.01 14 1 0.04 -0.03 -0.02 -0.01 0.01 0.01 0.58 -0.41 -0.26 15 1 0.01 0.01 0.07 0.00 0.00 -0.01 -0.12 -0.10 -0.63 37 38 39 A A A Frequencies -- 3180.3722 3590.1553 3683.3786 Red. masses -- 1.1001 1.0761 1.0642 Frc consts -- 6.5563 8.1719 8.5068 IR Inten -- 6.4900 21.7019 51.5204 Raman Activ -- 66.9470 81.1675 151.7916 Depolar (P) -- 0.5807 0.2339 0.3018 Depolar (U) -- 0.7347 0.3791 0.4636 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 -0.06 0.05 0.00 0.00 0.00 2 6 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.07 0.77 -0.63 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 -0.55 -0.60 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.08 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.80 -0.48 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 0.15 0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.03 -0.21 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 7 and mass 14.00307 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 117.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 413.893101594.290771621.24582 X 0.99981 0.01309 -0.01469 Y -0.01760 0.92903 -0.36958 Z 0.00881 0.36976 0.92908 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20927 0.05433 0.05342 Rotational constants (GHZ): 4.36040 1.13200 1.11318 Zero-point vibrational energy 310185.1 (Joules/Mol) 74.13602 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.65 103.96 110.86 225.15 408.57 (Kelvin) 409.02 583.75 664.60 720.62 774.18 846.59 929.65 955.10 1007.44 1171.87 1233.08 1397.50 1517.83 1535.27 1672.85 1687.24 1848.27 1907.11 1957.57 2047.05 2055.38 2132.94 2152.49 2172.18 2186.14 2604.98 2679.36 4402.18 4425.58 4484.13 4493.34 4575.84 5165.43 5299.55 Zero-point correction= 0.118143 (Hartree/Particle) Thermal correction to Energy= 0.126760 Thermal correction to Enthalpy= 0.127704 Thermal correction to Gibbs Free Energy= 0.083744 Sum of electronic and zero-point Energies= -436.966078 Sum of electronic and thermal Energies= -436.957461 Sum of electronic and thermal Enthalpies= -436.956517 Sum of electronic and thermal Free Energies= -437.000477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.543 29.733 92.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.187 Rotational 0.889 2.981 28.461 Vibrational 77.766 23.771 23.874 Vibration 1 0.595 1.978 4.910 Vibration 2 0.598 1.967 4.091 Vibration 3 0.599 1.964 3.965 Vibration 4 0.620 1.895 2.592 Vibration 5 0.682 1.703 1.510 Vibration 6 0.683 1.703 1.508 Vibration 7 0.771 1.458 0.942 Vibration 8 0.820 1.335 0.761 Vibration 9 0.856 1.248 0.656 Vibration 10 0.893 1.166 0.569 Vibration 11 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.302237D-38 -38.519652 -88.694777 Total V=0 0.664297D+16 15.822362 36.432336 Vib (Bot) 0.164013D-51 -51.785122 -119.239650 Vib (Bot) 1 0.433374D+01 0.636863 1.466430 Vib (Bot) 2 0.285356D+01 0.455387 1.048566 Vib (Bot) 3 0.267388D+01 0.427142 0.983532 Vib (Bot) 4 0.129328D+01 0.111692 0.257179 Vib (Bot) 5 0.675625D+00 -0.170295 -0.392118 Vib (Bot) 6 0.674766D+00 -0.170847 -0.393389 Vib (Bot) 7 0.437454D+00 -0.359068 -0.826784 Vib (Bot) 8 0.367633D+00 -0.434585 -1.000669 Vib (Bot) 9 0.327892D+00 -0.484270 -1.115072 Vib (Bot) 10 0.294976D+00 -0.530214 -1.220862 Vib (Bot) 11 0.256786D+00 -0.590428 -1.359511 Vib (V=0) 0.360489D+03 2.556893 5.887463 Vib (V=0) 1 0.486248D+01 0.686858 1.581550 Vib (V=0) 2 0.339703D+01 0.531100 1.222902 Vib (V=0) 3 0.322023D+01 0.507887 1.169453 Vib (V=0) 4 0.188657D+01 0.275672 0.634758 Vib (V=0) 5 0.134052D+01 0.127272 0.293055 Vib (V=0) 6 0.133983D+01 0.127049 0.292541 Vib (V=0) 7 0.116435D+01 0.066085 0.152166 Vib (V=0) 8 0.112061D+01 0.049454 0.113871 Vib (V=0) 9 0.109792D+01 0.040572 0.093421 Vib (V=0) 10 0.108053D+01 0.033635 0.077448 Vib (V=0) 11 0.106208D+01 0.026159 0.060234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.497704D+08 7.696971 17.722931 Rotational 0.370253D+06 5.568499 12.821942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036192 0.000021747 0.000100543 2 6 0.000003242 0.000002545 -0.000050995 3 6 -0.000022905 -0.000033047 0.000015712 4 8 0.000017275 0.000056493 -0.000034882 5 1 0.000041406 0.000014324 0.000014790 6 1 -0.000026040 0.000024383 -0.000030940 7 1 0.000009384 -0.000035043 -0.000046933 8 8 -0.000005712 -0.000036144 0.000027482 9 1 0.000001841 0.000009047 -0.000004955 10 6 0.000002792 -0.000006057 -0.000027174 11 8 0.000003578 -0.000008461 0.000003460 12 6 0.000003476 -0.000009420 0.000013292 13 1 0.000003001 -0.000003584 0.000008038 14 1 0.000000880 -0.000002450 0.000007879 15 1 0.000003974 0.000005668 0.000004682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100543 RMS 0.000026896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000036( 1) 0.000022( 16) 0.000101( 31) 2 C 0.000003( 2) 0.000003( 17) -0.000051( 32) 3 C -0.000023( 3) -0.000033( 18) 0.000016( 33) 4 O 0.000017( 4) 0.000056( 19) -0.000035( 34) 5 H 0.000041( 5) 0.000014( 20) 0.000015( 35) 6 H -0.000026( 6) 0.000024( 21) -0.000031( 36) 7 H 0.000009( 7) -0.000035( 22) -0.000047( 37) 8 O -0.000006( 8) -0.000036( 23) 0.000027( 38) 9 H 0.000002( 9) 0.000009( 24) -0.000005( 39) 10 C 0.000003( 10) -0.000006( 25) -0.000027( 40) 11 O 0.000004( 11) -0.000008( 26) 0.000003( 41) 12 C 0.000003( 12) -0.000009( 27) 0.000013( 42) 13 H 0.000003( 13) -0.000004( 28) 0.000008( 43) 14 H 0.000001( 14) -0.000002( 29) 0.000008( 44) 15 H 0.000004( 15) 0.000006( 30) 0.000005( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000100543 RMS 0.000026896 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 --- 0.00061 0.00086 0.00126 0.00241 0.00717 Eigenvalues --- 0.01173 0.01785 0.02687 0.03068 0.03889 Eigenvalues --- 0.05056 0.05529 0.05805 0.06154 0.07418 Eigenvalues --- 0.08433 0.09123 0.10352 0.10904 0.12186 Eigenvalues --- 0.17791 0.19306 0.22731 0.28050 0.29013 Eigenvalues --- 0.33988 0.44657 0.52015 0.66585 0.71863 Eigenvalues --- 0.74431 0.77012 0.81915 0.85692 0.96525 Eigenvalues --- 1.00925 1.15522 1.62802 1.73804 Angle between quadratic step and forces= 61.10 degrees. Linear search not attempted -- first point. TrRot= -0.000619 0.001451 -0.000575 1.520305 0.001972 -1.520385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.27965 -0.00004 0.00000 -0.00380 -0.00460 1.27504 Y1 -1.85767 0.00002 0.00000 0.00299 0.00368 -1.85399 Z1 -0.33849 0.00010 0.00000 0.00012 0.00308 -0.33542 X2 -1.18380 0.00000 0.00000 -0.00108 -0.00195 -1.18574 Y2 -1.40005 0.00000 0.00000 0.00749 0.00628 -1.39377 Z2 -1.39911 -0.00005 0.00000 -0.00414 -0.00185 -1.40096 X3 -2.96050 -0.00002 0.00000 -0.00302 -0.00360 -2.96409 Y3 0.10808 -0.00003 0.00000 0.00619 0.00848 0.11656 Z3 0.31146 0.00002 0.00000 -0.00478 -0.00529 0.30617 X4 -2.37674 0.00002 0.00000 0.00503 0.00473 -2.37201 Y4 1.16790 0.00006 0.00000 0.04397 0.04998 1.21788 Z4 2.24626 -0.00003 0.00000 -0.02781 -0.03054 2.21573 X5 -1.03405 0.00004 0.00000 0.00533 0.00437 -1.02969 Y5 -0.38212 0.00001 0.00000 0.01486 0.01010 -0.37201 Z5 -3.19642 0.00001 0.00000 0.00035 0.00060 -3.19582 X6 -2.08897 -0.00003 0.00000 -0.00159 -0.00265 -2.09162 Y6 -3.20507 0.00002 0.00000 0.01038 0.00833 -3.19674 Z6 -1.85104 -0.00003 0.00000 -0.01349 -0.00756 -1.85860 X7 1.44131 0.00001 0.00000 -0.00386 -0.00465 1.43665 Y7 -3.31860 -0.00004 0.00000 -0.00553 -0.00245 -3.32105 Z7 0.88858 -0.00005 0.00000 -0.01015 -0.00432 0.88425 X8 -5.32578 -0.00001 0.00000 -0.01430 -0.01497 -5.34075 Y8 0.14127 -0.00004 0.00000 -0.03888 -0.03827 0.10300 Z8 -0.66551 0.00003 0.00000 0.02129 0.02104 -0.64447 X9 -6.35197 0.00000 0.00000 -0.01341 -0.01389 -6.36586 Y9 1.16071 0.00001 0.00000 -0.03055 -0.02762 1.13309 Z9 0.47902 0.00000 0.00000 0.01472 0.01255 0.49158 X10 3.20386 0.00000 0.00000 0.00222 0.00159 3.20544 Y10 -0.11005 -0.00001 0.00000 -0.00425 -0.00315 -0.11320 Z10 -0.04766 -0.00003 0.00000 0.00134 0.00067 -0.04698 X11 5.02416 0.00000 0.00000 0.00250 0.00196 5.02612 Y11 -0.59341 -0.00001 0.00000 -0.01385 -0.01027 -0.60369 Z11 1.28289 0.00000 0.00000 -0.00235 -0.00223 1.28066 X12 2.95760 0.00000 0.00000 0.00784 0.00726 2.96486 Y12 2.34957 -0.00001 0.00000 0.00044 -0.00130 2.34827 Z12 -1.50838 0.00001 0.00000 0.00856 0.00306 -1.50531 X13 4.71423 0.00000 0.00000 0.00972 0.00925 4.72348 Y13 3.40117 0.00000 0.00000 -0.00367 -0.00509 3.39609 Z13 -1.27593 0.00001 0.00000 0.01295 0.00522 -1.27072 X14 1.39113 0.00000 0.00000 0.00902 0.00860 1.39973 Y14 3.48179 0.00000 0.00000 0.00035 0.00019 3.48198 Z14 -0.76609 0.00001 0.00000 0.01074 0.00317 -0.76292 X15 2.62320 0.00000 0.00000 0.00937 0.00857 2.63177 Y15 2.02407 0.00001 0.00000 0.00679 0.00110 2.02517 Z15 -3.52685 0.00000 0.00000 0.00722 0.00239 -3.52447 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.049979 0.001800 NO RMS Displacement 0.013078 0.001200 NO Predicted change in Energy=-3.578691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H7N1O3|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N-Acetylglycine||0,1|N,0.674355 4194,-0.9964345806,-0.1401070161|C,-0.6292425806,-0.7542735806,-0.7013 600161|C,-1.5694305806,0.0437944194,0.2038319839|O,-1.2605195806,0.604 6304194,1.2276869839|H,-0.5500015806,-0.2156045806,-1.6524600161|H,-1. 1082395806,-1.7094475806,-0.9405120161|H,0.7599034194,-1.7695235806,0. 5092299839|O,-2.8210825806,0.0613614194,-0.3131590161|H,-3.3641215806, 0.6008244194,0.2925029839|C,1.6926044194,-0.0716315806,0.0137969839|O, 2.6558654194,-0.3274175806,0.7178919839|C,1.5622884194,1.2299434194,-0 .7591840161|H,2.4918594194,1.7864254194,-0.6361800161|H,0.7333514194,1 .8290854194,-0.3663850161|H,1.3853364194,1.0576924194,-1.8273160161||V ersion=x86-Win32-G03RevB.04|State=1-A|HF=-437.0842209|RMSD=4.025e-009| RMSF=2.690e-005|Dipole=-1.5509365,-0.0891663,-0.9818143|DipoleDeriv=-1 .0130847,-0.1281109,-0.0801784,-0.5713441,-0.6473555,-0.2071214,-0.109 5631,-0.1527313,-0.4077185,0.5712044,-0.0188755,0.0958376,-0.0444343,0 .1689155,-0.0517762,0.2822246,-0.0226958,0.147968,1.569209,-0.1351074, 0.2356011,-0.1144199,0.476673,0.396323,0.3160122,0.352591,0.9948333,-0 .7358647,0.0701907,0.0025665,-0.0552012,-0.4777952,-0.2936271,-0.17842 05,-0.2456847,-0.8136601,0.0137208,0.0290611,0.0339626,0.0570939,0.041 6069,0.0776429,-0.0077128,0.0506103,-0.016213,-0.0402243,-0.041732,-0. 0178224,-0.0519526,-0.0289907,-0.050269,-0.0148163,-0.0125568,0.095288 1,0.0971921,-0.0524279,-0.0586868,-0.0501343,0.2087715,0.0454635,-0.04 72969,0.1029371,0.193296,-1.3220365,-0.0111671,-0.3175367,0.1225657,-0 .3550082,0.0450984,-0.2215337,0.0182569,-0.4429024,0.3312385,0.0056929 ,0.0004047,0.0332554,0.2858146,-0.0752232,0.0447668,-0.0845345,0.23028 27,1.6118372,0.3355942,0.4386794,0.6031187,1.0158539,-0.1830418,0.4348 814,-0.2190922,0.6168038,-1.1207187,-0.0667099,-0.2984591,0.0656422,-0 .5755926,0.1807725,-0.4577492,0.094571,-0.6261809,0.0001363,0.0314803, -0.0126915,-0.0117429,-0.2187325,0.1564728,-0.0046387,0.1431315,0.0023 542,-0.0304409,-0.0810295,-0.0040494,-0.0465883,0.0398982,0.0079544,-0 .0254847,-0.0042152,0.0767041,-0.0090851,0.0760333,0.0397365,0.0738661 ,0.0356795,-0.001178,0.0294358,-0.0149225,0.0417012,0.0769167,-0.01289 23,-0.0573642,-0.0097243,0.0302615,-0.0474909,-0.0401049,-0.0056647,-0 .0925566|Polar=68.8169172,2.0795994,48.5723563,6.6828361,0.6562196,48. 1286487|PolarDeriv=-2.4672353,-1.161599,-0.5393571,-0.3104953,0.429623 1,0.1461068,0.5215824,0.3420858,0.5498801,0.1802843,-2.3368137,1.22460 72,-1.3865746,0.0077074,-3.3238211,-0.4251737,1.2106356,-1.8535568,5.2 817296,-0.7939561,1.8009219,-0.711692,0.9093301,0.1251475,-4.394868,2. 4751198,3.4821762,1.7058808,2.3166249,-1.9227155,-3.4439105,1.2502691, 0.8987598,0.5745963,-1.0061262,4.5405825,-3.9044227,0.1747907,-1.46378 06,0.6206932,0.0212154,-0.3020942,3.0353153,-1.6471513,-0.9135216,-0.9 439975,-1.2528114,-0.8790095,3.5396394,-1.0787175,-0.3528444,-0.999268 9,-0.9860073,-3.4481261,2.4310449,1.6264888,0.4072154,2.7452506,0.1159 626,0.603209,1.0307854,0.8807539,2.966781,0.1670274,2.8678375,1.539650 1,1.0537467,0.0869771,1.139997,0.9745795,2.4205107,8.0780601,0.8866086 ,1.0214703,-0.0201829,-1.4714552,-0.1056369,-0.2574999,1.5747575,-0.19 64483,0.9321097,-0.1068624,-2.0284068,1.6408656,-0.6209825,-0.0946544, -0.7826653,-0.0026893,1.0776232,-6.7578342,-3.0050944,-2.7670918,-1.84 7213,-0.8209899,-0.9109167,-0.473819,-1.6282289,-2.2678549,-6.8200021, -0.8114981,-2.194531,-0.9053922,0.0129972,-0.6010174,-1.2077351,-0.898 5917,-1.9268189,-1.9889241,0.1274572,-0.9660556,0.8062997,0.7577431,-0 .3273429,-0.0245478,-1.384758,-0.1367878,-5.8243793,-0.407057,2.595702 5,-1.1856472,0.8704632,0.283407,3.2912603,0.2167993,-2.8483682,2.49116 38,-0.6526056,-1.8736373,0.7005041,-3.2314411,0.303148,-0.2295751,-4.4 943924,0.1500031,-1.5785292,0.7900311,-1.5620548,-0.3261095,-5.7816492 ,1.5867026,-0.6000341,-1.0246474,-1.0187707,-3.0004161,-7.7272347,2.28 71642,-0.6065039,1.5889641,-0.5015225,-0.4760159,4.5127373,-3.1164075, 2.1010813,-0.8050671,1.0158939,0.3037945,5.0774994,-1.6492483,0.556355 1,-2.462213,1.1196933,1.4817596,-2.7374416,1.0913019,0.6010874,-1.6564 696,-0.0477211,-0.9835108,4.0267295,-0.2367871,-0.7522173,1.0966754,0. 3574219,-0.2912067,-2.3129095,0.0395606,1.0634853,-1.9257898,-0.488290 3,-1.1419044,11.7333677,-0.0502856,0.8894633,3.9760623,-0.2507679,1.32 86824,-2.6458932,2.9640641,-1.371238,-0.6697867,1.9146718,-0.4527892,4 .0508978,0.5080167,0.8047996,4.9369159,-0.6334348,4.8550252,-1.9297646 ,-4.7625282,-0.5395742,-0.8112537,0.5817894,1.3018201,-3.6584857,0.396 7118,0.4219474,-0.146656,-1.2759574,1.4016246,-1.5813761,0.0234722,-2. 6492015,1.2653072,0.4400685,4.2845642,6.0234367,3.3501414,1.9885391,0. 0132205,-0.3444371,0.3982023,2.1706498,2.7404114,3.0849506,0.0017013,0 .3951837,-0.0526835,0.080776,-0.0084998,0.7851838,1.5218786,0.9393084, -0.3311219,-3.8300273,2.3409049,-1.7680517,0.9965437,0.0666842,-0.8736 387,1.0292712,-2.1391828,4.001006,0.0345852,0.9814203,0.0504717,1.1979 345,-0.0957305,1.0568587,-1.5069051,1.0325933,0.4445114,-0.2298184,0.4 828914,-0.4093674,-1.6846807,0.0605924,-0.2824667,0.3047979,-0.2085302 ,-0.280045,-0.0852605,-1.7941814,-0.1454603,-0.7565519,-0.2582449,-0.6 803982,-0.244798,0.6673832,-7.6537833|HyperPolar=-61.4769744,80.480201 8,-11.9044922,-33.4271044,11.8585129,-9.8096925,7.0595997,-18.1559868, -4.6312345,-62.376474|PG=C01 [X(C4H7N1O3)]|NImag=0||0.59605205,0.09725 002,0.58103091,0.18603054,-0.27742878,0.35885809,-0.20943712,0.0181223 6,-0.07769489,0.51600401,0.01022175,-0.10823535,0.03713000,0.05360922, 0.56608541,-0.05357753,0.04124521,-0.09630127,0.04283689,-0.03942430,0 .53006247,-0.03524492,0.01808968,0.00714747,-0.11221513,0.02429923,0.0 3546538,0.58985296,0.00854953,-0.00556713,-0.00222786,0.02477795,-0.11 340726,-0.01646812,-0.01925577,0.43755124,-0.01171908,0.00058460,0.006 27065,0.03671177,-0.01803438,-0.10899395,0.12769555,0.33486646,0.81504 977,0.00164410,-0.00003217,0.00462524,0.01256885,0.01125065,0.01005017 ,-0.14937724,-0.06452295,-0.13558156,0.15657973,-0.00092781,0.00309077 ,0.00138382,-0.00270802,0.00465415,-0.03419354,-0.05778785,-0.23482169 ,-0.28024824,0.08409336,0.21585108,0.00002036,0.00561859,0.00442936,-0 .01193914,-0.02900878,-0.02690623,-0.12524652,-0.28429469,-0.58031928, 0.18761550,0.33328016,0.64282327,-0.00274379,0.02233043,-0.03128402,-0 .05224383,-0.01634719,0.02992378,0.00128760,-0.01261549,0.01638354,-0. 00091776,0.00311444,0.00030090,0.06146758,0.00352496,-0.00464114,0.005 26172,-0.01057629,-0.10843127,0.11162168,0.00235354,0.01225151,-0.0180 8999,0.00031160,-0.00468047,-0.00075049,0.00926619,0.11983968,-0.00644 266,0.00759712,-0.00942911,0.02229909,0.11442569,-0.24317682,0.0039256 6,0.01073139,-0.02284240,0.00154556,-0.00320956,0.00072475,-0.02200064 ,-0.12458572,0.26527189,-0.02510369,-0.02996581,-0.00619214,-0.0941988 7,-0.09264398,-0.02331319,0.01260788,0.01716117,0.00099493,-0.00252131 ,0.00032909,0.00451175,-0.00090808,-0.00307285,-0.00024587,0.11258133, 0.00554587,0.01070698,0.00240170,-0.10039023,-0.25981893,-0.04912840,- 0.01020952,-0.01563294,-0.00385327,0.00293805,-0.00003622,-0.00144413, -0.00603859,-0.01354203,-0.00332883,0.10553236,0.27540257,-0.01141097, -0.01187692,-0.00330502,-0.02250008,-0.04826594,-0.05562710,-0.0096530 2,-0.02362899,-0.00552997,0.00349274,-0.00022627,-0.00371569,0.0120351 5,0.02582134,0.00774574,0.02802603,0.05427644,0.06144451,-0.06392975,0 .00430836,-0.03177127,-0.00204714,0.02531504,-0.01926885,-0.00069990,- 0.00021015,-0.00414965,0.00061642,0.00017422,0.00156162,-0.00430767,0. 00063975,-0.00079023,0.00071260,-0.00047421,-0.00012636,0.06308922,0.0 1114310,-0.26437801,0.19839125,0.00026610,0.00042178,-0.00213376,0.001 47340,-0.00039421,0.00197939,-0.00091336,0.00046396,-0.00091327,-0.001 51985,0.00165451,-0.00180658,0.00021528,0.00092377,-0.00040822,-0.0097 3656,0.28499725,-0.03452502,0.21586800,-0.19098242,0.00321626,0.004177 09,-0.00862185,0.00105937,-0.00059396,0.00230753,-0.00032010,0.0002766 6,-0.00105965,-0.00351094,0.00076066,-0.00085972,0.00034351,-0.0000332 5,0.00038503,0.03474818,-0.21291266,0.19446430,-0.00718149,0.00072205, 0.00334302,-0.02965744,0.00614404,-0.00704839,-0.26223649,0.01409337,- 0.06366382,-0.02966005,-0.02130057,-0.05825686,-0.00171068,0.00019227, -0.00018337,-0.00229015,0.00135697,0.00003157,-0.00041223,-0.00090731, 0.00009929,0.49289243,0.00538848,0.00074974,-0.00130470,0.01999843,0.0 0648421,0.00173894,0.03324261,-0.08559703,-0.02079522,-0.02977776,0.02 387964,-0.02117978,0.00174838,-0.00088641,-0.00085213,-0.00045012,0.00 144989,0.00183061,0.00022289,-0.00004436,-0.00008165,-0.14647444,0.214 23571,0.00463077,-0.00068193,-0.00016536,0.01609024,-0.00460664,0.0110 4370,-0.03520825,-0.02864652,-0.12373679,-0.07257103,-0.01789951,-0.03 004440,-0.00119922,0.00093082,0.00160697,0.00059774,0.00066191,0.00047 509,0.00090131,-0.00044121,-0.00055311,-0.03244331,0.20986883,0.354000 32,-0.00146633,0.00049687,0.00041078,-0.00369600,-0.00137576,-0.006374 11,-0.04102380,0.03432831,0.03427425,0.01007684,-0.00392837,0.00091353 ,0.00041472,-0.00041551,0.00011533,0.00061251,0.00018856,-0.00000315,- 0.00024465,0.00015136,0.00022282,-0.16241485,0.11652761,0.11888762,0.1 9788889,-0.00004911,0.00064902,-0.00008796,0.00052615,0.00358209,-0.00 070892,0.00742616,0.00189491,-0.00172207,-0.00401189,-0.00553925,0.000 64233,0.00013426,-0.00026390,-0.00088783,-0.00031559,0.00044234,0.0005 8259,-0.00003763,0.00004588,-0.00002456,0.14247735,-0.15806051,-0.1577 1225,-0.14637980,0.15723104,-0.00084268,0.00015947,0.00024668,-0.00259 221,-0.00143282,0.00157797,-0.00762240,0.01005088,0.01742222,0.0010440 7,0.00042391,-0.00567679,-0.00042567,0.00022677,0.00026261,-0.00027588 ,-0.00019007,-0.00049396,0.00005548,-0.00000242,-0.00000410,0.15927708 ,-0.16924749,-0.21229821,-0.14863335,0.15998162,0.19889124,-0.18514170 ,-0.08582024,-0.01553487,-0.03045269,-0.01070558,-0.01209570,-0.005687 90,0.00183419,0.00376537,0.00337838,-0.00294144,-0.00291422,0.00244950 ,-0.00067941,0.00153474,0.00165211,0.00109477,0.00098891,0.01123999,-0 .00039671,-0.00075886,0.00613283,-0.00217999,-0.00070297,-0.00007377,0 .00034311,-0.00003159,0.75792697,-0.09899065,-0.20966902,0.03915040,-0 .00349734,0.01394040,-0.01653410,0.00254232,0.00616803,0.00906357,-0.0 0007952,-0.00507466,-0.00326862,0.00200873,-0.00065930,0.00298889,0.00 449914,-0.00006428,0.00209107,-0.02169599,-0.02589063,-0.00563490,0.00 421903,-0.00318528,-0.00255853,0.00088305,0.00005937,-0.00010538,0.002 47303,0.54762176,-0.03277308,0.02810036,-0.07825339,-0.00645512,-0.015 74015,-0.01040018,0.00188333,0.00222240,0.00344675,-0.00043996,-0.0002 9556,-0.00136857,-0.00073272,-0.00080596,-0.00013643,-0.00430831,0.000 75622,-0.00149248,0.02291340,0.02110585,0.00442833,0.00044739,-0.00089 307,-0.00115929,0.00024240,-0.00014796,0.00023018,0.30849419,-0.174628 82,0.49184721,-0.07415666,-0.02197577,-0.05110838,0.00503825,-0.007336 32,0.00300745,0.00237575,-0.00364495,-0.00509830,-0.00086226,0.0022624 9,0.00280610,-0.00126168,0.00033339,-0.00077156,-0.00315853,0.00063401 ,-0.00138994,-0.00135504,0.00539514,0.00243100,-0.00321696,0.00163719, 0.00118201,-0.00007801,-0.00003508,-0.00003312,-0.46760176,0.10901226, -0.28631511,0.54446216,-0.03483103,0.02524063,-0.02093446,-0.00165400, -0.00211604,0.00212716,-0.00073906,-0.00127822,-0.00192491,0.00027398, 0.00110302,0.00057956,-0.00069096,0.00012879,-0.00079225,-0.00082734,0 .00015930,-0.00033943,0.00547878,0.00304176,-0.00208342,-0.00055712,0. 00063003,0.00052176,-0.00025676,-0.00005103,0.00009426,0.10101961,-0.1 3932192,0.09314556,-0.10052764,0.11865049,-0.03936163,-0.01581112,-0.0 0027323,0.00074123,0.00059923,0.00840219,-0.00010046,-0.00232652,-0.00 408922,-0.00006845,0.00082040,0.00202577,0.00027000,0.00015074,0.00013 469,-0.00054141,0.00005835,-0.00019049,-0.00141654,-0.00295882,-0.0028 6103,-0.00150890,0.00107535,0.00111477,-0.00016088,0.00008550,-0.00015 085,-0.28289916,0.09955615,-0.29366429,0.35634773,-0.10538116,0.299397 98,0.00719583,-0.02314672,0.01261327,-0.00015628,-0.00163065,-0.000157 26,0.00047547,-0.00056475,-0.00056529,-0.00012837,0.00045766,0.0004026 3,-0.00041237,-0.00068087,0.00104389,-0.00003371,-0.00017165,0.0004585 4,-0.00287481,-0.00551949,-0.00282467,-0.00002634,0.00008125,0.0001378 0,0.00000133,-0.00006426,0.00002032,-0.08961258,-0.00637379,0.00320008 ,-0.00308526,0.02831901,-0.03058206,0.59841523,-0.00610110,-0.02299378 ,0.01499261,0.00012347,-0.00190365,0.00054838,0.00089993,0.00057103,0. 00062075,-0.00079667,-0.00075445,0.00012160,-0.00050569,-0.00048874,0. 00024602,-0.00000325,-0.00017965,0.00021807,-0.00287218,-0.00011482,0. 00017340,-0.00059797,0.00026669,-0.00028972,0.00008274,-0.00005648,0.0 0005183,-0.00361749,-0.16632034,0.03712549,0.01090218,-0.00193050,0.02 127952,0.02851833,0.49655409,0.00055069,0.00212353,0.00937893,0.000272 80,0.00080448,-0.00034721,0.00018952,0.00039517,0.00046892,0.00022978, -0.00019652,-0.00030911,-0.00095920,-0.00054498,0.00021872,0.00031111, 0.00007513,-0.00016431,-0.00298395,-0.00062018,0.00299095,0.00013410,- 0.00012957,-0.00002712,0.00004189,0.00007037,-0.00004267,0.00418829,0. 03917703,-0.10941946,-0.02198687,0.03108394,-0.00540228,0.01270018,0.0 3770505,0.53371176,0.00042578,0.00075644,-0.00055855,-0.00008936,0.000 24406,-0.00028848,0.00061257,0.00017156,0.00017033,-0.00033093,-0.0002 4207,0.00008290,-0.00013124,-0.00010416,0.00030234,0.00006381,-0.00003 349,0.00004687,0.00032005,0.00014287,-0.00014138,-0.00023789,0.0000234 1,-0.00009090,0.00006731,-0.00000832,-0.00000550,0.00163490,0.00318300 ,-0.00045694,0.00131881,0.00125145,0.00036593,-0.25531594,-0.12464437, -0.02650008,0.27201428,0.00184493,-0.00431055,0.00458001,0.00124544,-0 .00003126,0.00057896,-0.00008135,-0.00034819,-0.00028203,0.00008815,0. 00034974,0.00008004,0.00019992,0.00014151,-0.00020806,-0.00006316,0.00 009650,-0.00006779,-0.00132879,-0.00114787,-0.00021313,-0.00005069,0.0 0006523,0.00009523,-0.00003924,-0.00000762,0.00000777,-0.03014060,-0.0 1742905,-0.00576665,0.00211446,0.00394446,-0.00192069,-0.11932401,-0.1 1889073,-0.01619951,0.13231054,0.12912838,-0.00150164,0.00347113,-0.00 155208,-0.00092769,-0.00032454,-0.00073994,-0.00019850,-0.00047665,-0. 00044063,0.00029847,0.00034362,0.00006856,0.00032337,-0.00004001,0.000 34492,-0.00001643,-0.00010033,0.00019472,0.00045144,0.00087478,0.00064 280,0.00009868,0.00001044,0.00010311,-0.00001476,0.00000188,0.00000010 ,0.01781289,0.00909193,0.00141371,-0.00027396,-0.00170517,0.00031935,- 0.02940923,-0.01868291,-0.05304375,0.03072953,0.01626382,0.05305098,-0 .00039518,-0.00067063,0.00019913,0.00043690,-0.00026398,-0.00022883,-0 .00065313,-0.00070456,0.00014444,-0.00073470,-0.00013233,0.00033979,-0 .00005570,-0.00033575,-0.00006392,-0.00000937,0.00000534,0.00002804,-0 .00011660,0.00024738,0.00010307,0.00005577,0.00004572,-0.00002671,-0.0 0005585,0.00000988,0.00004000,-0.00241173,0.00099235,-0.00249593,0.001 33142,0.00130019,-0.00064704,-0.20132354,0.10898643,0.07497051,-0.0184 9787,0.01624467,0.01069832,0.21708648,-0.00221145,-0.00057167,0.001183 75,0.00061808,-0.00058648,0.00012574,-0.00204473,-0.00152554,-0.001635 34,0.00101842,0.00137845,0.00047757,-0.00007539,-0.00021302,-0.0004633 5,-0.00022186,0.00016362,-0.00009917,-0.00040859,0.00038181,0.00082994 ,0.00058277,0.00004388,0.00062292,-0.00023102,0.00006955,-0.00000141,0 .02499627,-0.01243728,-0.01400975,-0.00153879,-0.00197154,0.00433047,0 .11014845,-0.12874211,-0.05419464,-0.01265497,0.01128289,0.00751664,-0 .12091803,0.13555955,0.00085053,-0.00043862,-0.00009250,0.00046812,0.0 0003370,0.00048022,0.00055123,0.00094185,0.00182826,-0.00016363,-0.000 73427,-0.00101252,0.00030465,-0.00004780,-0.00050552,0.00008938,0.0000 7821,-0.00015635,0.00006072,-0.00025053,-0.00041636,-0.00046549,-0.000 05169,-0.00056682,0.00007650,-0.00007544,0.00005384,-0.01703386,0.0083 3135,0.00881299,0.00077385,0.00171317,-0.00463454,0.07320351,-0.052124 74,-0.07930304,-0.00361725,0.00359452,0.00113826,-0.08070634,0.0570689 2,0.08489240,-0.00051712,-0.00046487,-0.00022533,0.00014584,-0.0007805 3,0.00106867,-0.00007370,0.00060253,0.00063750,-0.00033170,-0.00046280 ,-0.00019834,-0.00092661,-0.00075688,-0.00026836,-0.00000653,0.0000217 5,-0.00002432,0.00000952,-0.00004137,-0.00014253,-0.00003647,-0.000033 65,-0.00018512,-0.00000836,-0.00001523,0.00002544,-0.00343256,0.000824 38,-0.00320362,0.00024979,0.00244088,-0.00043835,-0.05311866,-0.010374 35,-0.04115877,-0.00185428,-0.00302025,-0.02807050,0.00534311,0.002940 83,0.02560807,0.05455773,-0.00035749,-0.00110139,-0.00249150,-0.000461 32,-0.00063778,0.00060509,-0.00020860,0.00013548,-0.00052931,0.0001601 1,0.00013592,0.00005990,-0.00100919,-0.00020972,0.00014520,-0.00017308 ,-0.00007092,0.00009259,0.00062506,0.00003919,-0.00050823,0.00010024,- 0.00003144,0.00013484,-0.00003205,0.00000458,-0.00001692,0.00472049,0. 01226221,0.02983205,0.00276743,-0.00622923,0.00044262,-0.01004851,-0.0 5501657,-0.03954932,-0.00039597,-0.00284344,-0.01624464,-0.00480669,-0 .00283210,-0.01803862,0.00911957,0.05639520,0.00007141,0.00146935,0.00 117067,-0.00052727,-0.00033264,-0.00045199,0.00011163,-0.00054483,-0.0 0084186,0.00024319,0.00047490,0.00034052,0.00057102,0.00009122,0.00063 972,0.00001876,-0.00022969,0.00043027,-0.00018530,0.00009637,0.0001393 0,0.00013900,0.00001112,0.00020714,0.00000115,0.00000270,-0.00001827,- 0.00481317,-0.00672002,-0.01428510,0.00042909,0.00389538,-0.00012883,- 0.04024171,-0.04198536,-0.29871033,-0.00003882,-0.00054248,-0.00150012 ,-0.00235453,-0.00175228,-0.01051831,0.04657556,0.04606626,0.32352718| |0.00003619,-0.00002175,-0.00010054,-0.00000324,-0.00000254,0.00005099 ,0.00002291,0.00003305,-0.00001571,-0.00001728,-0.00005649,0.00003488, -0.00004141,-0.00001432,-0.00001479,0.00002604,-0.00002438,0.00003094, -0.00000938,0.00003504,0.00004693,0.00000571,0.00003614,-0.00002748,-0 .00000184,-0.00000905,0.00000495,-0.00000279,0.00000606,0.00002717,-0. 00000358,0.00000846,-0.00000346,-0.00000348,0.00000942,-0.00001329,-0. 00000300,0.00000358,-0.00000804,-0.00000088,0.00000245,-0.00000788,-0. 00000397,-0.00000567,-0.00000468|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 55 minutes 41.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 09:44:42 2010.