Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3224. 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 11-Jan-2011 ********************************************* %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; ------------------------------ Succinic-acid (HOOCCH2CH2COOH) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.36802 -0.57572 -1.4492 C 0.30423 -0.6087 -0.35608 H 1.34363 -0.64958 -0.00889 C -0.39728 0.62505 0.20336 H -1.39327 0.75585 -0.23362 H -0.56878 0.51345 1.28072 C -0.38424 -1.8904 0.05491 O -1.28064 -1.98952 0.86427 O 0.13741 -2.96107 -0.59202 H -0.34455 -3.74062 -0.25691 C 0.40465 1.88681 -0.02139 O 1.54245 1.94352 -0.43445 O -0.30612 2.99071 0.31502 H 0.28594 3.75092 0.16065 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 1 0 0.368019 -0.575723 -1.449202 2 6 0 0.304227 -0.608698 -0.356084 3 1 0 1.343628 -0.649585 -0.008889 4 6 0 -0.397280 0.625047 0.203356 5 1 0 -1.393272 0.755850 -0.233623 6 1 0 -0.568778 0.513453 1.280717 7 6 0 -0.384240 -1.890396 0.054911 8 8 0 -1.280640 -1.989523 0.864268 9 8 0 0.137410 -2.961071 -0.592015 10 1 0 -0.344546 -3.740619 -0.256914 11 6 0 0.404655 1.886809 -0.021395 12 8 0 1.542453 1.943522 -0.434454 13 8 0 -0.306118 2.990713 0.315018 14 1 0 0.285938 3.750918 0.160651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095475 0.000000 3 H 1.741198 1.096618 0.000000 4 C 2.181394 1.525519 2.168062 0.000000 5 H 2.520490 2.181397 3.084862 1.095473 0.000000 6 H 3.084859 2.168058 2.583222 1.096619 1.741199 7 C 2.134623 1.511838 2.128194 2.519852 2.846755 8 O 3.173177 2.430585 3.073210 2.837799 2.958905 9 O 2.545159 2.370053 2.671698 3.711974 4.035708 10 H 3.456279 3.199949 3.530714 4.390178 4.617207 11 C 2.846760 2.519852 2.704647 1.511838 2.134631 12 O 2.958988 2.837811 2.635306 2.430585 3.173229 13 O 4.035642 3.711961 4.009781 2.370054 2.545098 14 H 4.617162 4.390170 4.529003 3.199950 3.456245 6 7 8 9 10 6 H 0.000000 7 C 2.704652 0.000000 8 O 2.635349 1.211783 0.000000 9 O 4.009757 1.355352 2.252895 0.000000 10 H 4.528987 1.876736 2.280276 0.975843 0.000000 11 C 2.128185 3.859462 4.318630 4.888657 5.681964 12 O 3.073143 4.318628 5.012522 5.104313 5.991807 13 O 2.671775 4.888659 5.104324 6.036818 6.755695 14 H 3.530760 5.681966 5.991819 6.755691 7.529608 11 12 13 14 11 C 0.000000 12 O 1.211784 0.000000 13 O 1.355351 2.252894 0.000000 14 H 1.876736 2.280276 0.975843 0.000000 Stoichiometry C4H6O4 Framework group C1[X(C4H6O4)] Deg. of freedom 36 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 1 0 -0.521328 1.147272 0.989478 2 6 0 -0.555107 0.523114 0.089839 3 1 0 -0.426377 1.219268 -0.747638 4 6 0 0.555109 -0.523132 0.089750 5 1 0 0.521341 -1.147441 0.989282 6 1 0 0.426370 -1.219145 -0.747845 7 6 0 -1.927000 -0.102638 -0.019692 8 8 0 -2.161572 -1.268449 -0.252675 9 8 0 -2.905735 0.817005 0.162822 10 1 0 -3.749554 0.338521 0.056555 11 6 0 1.926999 0.102638 -0.019716 12 8 0 2.161567 1.268449 -0.252698 13 8 0 2.905739 -0.816989 0.162860 14 1 0 3.749556 -0.338497 0.056616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5128513 0.9162346 0.8010941 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -0.985167188947 2.168030173206 1.869841946515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -0.985167188947 2.168030173206 1.869841946515 0.1612777588D+00 0.1000000000D+01 Atom C2 Shell 3 S 6 bf 3 - 3 -1.048999718184 0.988541797140 0.169771002983 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 4 SP 3 bf 4 - 7 -1.048999718184 0.988541797140 0.169771002983 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 5 SP 1 bf 8 - 11 -1.048999718184 0.988541797140 0.169771002983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 6 D 1 bf 12 - 17 -1.048999718184 0.988541797140 0.169771002983 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.805736568581 2.304083022847 -1.412831366875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.805736568581 2.304083022847 -1.412831366875 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.049003228396 -0.988576853573 0.169601996044 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 1.049003228396 -0.988576853573 0.169601996044 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 1.049003228396 -0.988576853573 0.169601996044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.049003228396 -0.988576853573 0.169601996044 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.985191563377 -2.168349752438 1.869472090739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.985191563377 -2.168349752438 1.869472090739 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 0.805722268742 -2.303850256207 -1.413222958409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 0.805722268742 -2.303850256207 -1.413222958409 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -3.641502021672 -0.193957868738 -0.037213428031 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 C7 Shell 18 SP 3 bf 40 - 43 -3.641502021672 -0.193957868738 -0.037213428031 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 C7 Shell 19 SP 1 bf 44 - 47 -3.641502021672 -0.193957868738 -0.037213428031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -3.641502021672 -0.193957868738 -0.037213428031 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -4.084778789286 -2.397020386270 -0.477487015063 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -4.084778789286 -2.397020386270 -0.477487015063 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -4.084778789286 -2.397020386270 -0.477487015063 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -4.084778789286 -2.397020386270 -0.477487015063 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -5.491044000989 1.543916281491 0.307688930636 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -5.491044000989 1.543916281491 0.307688930636 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -5.491044000989 1.543916281491 0.307688930636 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -5.491044000989 1.543916281491 0.307688930636 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -7.085629427588 0.639711690516 0.106873455263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -7.085629427588 0.639711690516 0.106873455263 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.641501097900 0.193956872956 -0.037257815302 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 C11 Shell 32 SP 3 bf 87 - 90 3.641501097900 0.193956872956 -0.037257815302 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 C11 Shell 33 SP 1 bf 91 - 94 3.641501097900 0.193956872956 -0.037257815302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.641501097900 0.193956872956 -0.037257815302 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 4.084769024818 2.397021871008 -0.477529137601 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 O12 Shell 36 SP 3 bf 102 - 105 4.084769024818 2.397021871008 -0.477529137601 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 O12 Shell 37 SP 1 bf 106 - 109 4.084769024818 2.397021871008 -0.477529137601 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 4.084769024818 2.397021871008 -0.477529137601 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 5.491050082674 -1.543885614333 0.307760701094 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 O13 Shell 40 SP 3 bf 117 - 120 5.491050082674 -1.543885614333 0.307760701094 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 O13 Shell 41 SP 1 bf 121 - 124 5.491050082674 -1.543885614333 0.307760701094 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 5.491050082674 -1.543885614333 0.307760701094 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 7.085633296619 -0.639665779800 0.106988466081 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 7.085633296619 -0.639665779800 0.106988466081 0.1612777588D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) 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) = -456.962174417 A.U. after 13 cycles Convg = 0.8198D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 35 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20161 -19.20161 -19.14620 -19.14620 -10.32808 Alpha occ. eigenvalues -- -10.32807 -10.21147 -10.21125 -1.11109 -1.11047 Alpha occ. eigenvalues -- -1.02094 -1.02051 -0.81145 -0.71962 -0.62665 Alpha occ. eigenvalues -- -0.57891 -0.52046 -0.49972 -0.48903 -0.48416 Alpha occ. eigenvalues -- -0.46027 -0.45624 -0.41347 -0.40535 -0.39279 Alpha occ. eigenvalues -- -0.38433 -0.36385 -0.32541 -0.32381 -0.28699 Alpha occ. eigenvalues -- -0.27866 Alpha virt. eigenvalues -- -0.00033 0.00977 0.06874 0.07464 0.10199 Alpha virt. eigenvalues -- 0.13716 0.14418 0.19680 0.20544 0.21816 Alpha virt. eigenvalues -- 0.24525 0.28337 0.28884 0.37480 0.40233 Alpha virt. eigenvalues -- 0.51450 0.52589 0.53674 0.54868 0.57678 Alpha virt. eigenvalues -- 0.61960 0.63937 0.65675 0.65897 0.67770 Alpha virt. eigenvalues -- 0.71529 0.76103 0.77167 0.79829 0.82004 Alpha virt. eigenvalues -- 0.84385 0.84487 0.86504 0.89126 0.89307 Alpha virt. eigenvalues -- 0.92375 0.92534 0.92948 0.94544 0.95786 Alpha virt. eigenvalues -- 0.98463 1.02177 1.07640 1.08190 1.10532 Alpha virt. eigenvalues -- 1.15485 1.22627 1.30057 1.34740 1.38985 Alpha virt. eigenvalues -- 1.40034 1.46497 1.52778 1.55678 1.58086 Alpha virt. eigenvalues -- 1.65823 1.65995 1.70084 1.72443 1.74376 Alpha virt. eigenvalues -- 1.76760 1.78070 1.78777 1.82663 1.83162 Alpha virt. eigenvalues -- 1.90082 1.90491 1.91434 1.92362 1.93530 Alpha virt. eigenvalues -- 1.98456 2.03360 2.05807 2.09182 2.19852 Alpha virt. eigenvalues -- 2.29645 2.32899 2.38497 2.40230 2.42211 Alpha virt. eigenvalues -- 2.45883 2.50345 2.53702 2.63102 2.65102 Alpha virt. eigenvalues -- 2.72262 2.72729 2.83208 2.85788 2.95039 Alpha virt. eigenvalues -- 2.97198 3.09159 3.12533 3.80162 3.83658 Alpha virt. eigenvalues -- 4.02979 4.09510 4.22606 4.28360 4.41369 Alpha virt. eigenvalues -- 4.57300 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20161 -19.20161 -19.14620 -19.14620 -10.32808 1 1 H 1S 0.00003 0.00005 0.00003 0.00005 -0.00011 2 2S 0.00007 -0.00014 0.00004 0.00009 0.00019 3 2 C 1S 0.00003 0.00000 0.00000 0.00001 0.00063 4 2S 0.00012 0.00008 0.00002 0.00003 -0.00017 5 2PX 0.00006 -0.00003 -0.00007 -0.00001 0.00028 6 2PY -0.00001 0.00004 -0.00001 0.00004 0.00012 7 2PZ 0.00000 -0.00002 0.00000 0.00001 0.00001 8 3S -0.00082 0.00085 -0.00057 -0.00087 0.00439 9 3PX -0.00081 -0.00025 0.00132 0.00043 -0.00284 10 3PY 0.00018 -0.00024 -0.00056 -0.00012 -0.00093 11 3PZ -0.00004 0.00018 -0.00004 -0.00011 -0.00019 12 4XX 0.00002 -0.00004 -0.00005 0.00004 -0.00025 13 4YY 0.00004 -0.00002 0.00002 0.00000 -0.00020 14 4ZZ 0.00005 0.00000 -0.00003 0.00000 -0.00007 15 4XY 0.00004 -0.00003 -0.00004 0.00003 -0.00002 16 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 17 4YZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 18 3 H 1S 0.00005 0.00005 -0.00003 0.00008 -0.00010 19 2S -0.00001 0.00010 0.00013 -0.00011 0.00016 20 4 C 1S -0.00001 0.00003 0.00001 0.00000 -0.00063 21 2S 0.00002 0.00014 0.00000 0.00004 0.00017 22 2PX 0.00005 -0.00004 -0.00005 0.00005 0.00028 23 2PY -0.00004 -0.00001 -0.00003 -0.00003 0.00012 24 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00001 25 3S 0.00113 -0.00033 -0.00001 -0.00104 -0.00438 26 3PX -0.00016 0.00083 0.00086 -0.00109 -0.00283 27 3PY 0.00029 -0.00005 -0.00040 0.00041 -0.00092 28 3PZ 0.00018 0.00005 -0.00003 -0.00012 0.00019 29 4XX -0.00004 0.00000 0.00006 0.00001 0.00025 30 4YY -0.00004 0.00003 -0.00002 0.00001 0.00020 31 4ZZ -0.00002 0.00004 0.00003 -0.00002 0.00007 32 4XY -0.00004 0.00002 0.00005 0.00000 0.00002 33 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 34 4YZ 0.00002 -0.00001 -0.00001 0.00001 0.00000 35 5 H 1S 0.00003 0.00005 0.00000 0.00006 0.00011 36 2S -0.00016 0.00000 0.00002 0.00010 -0.00019 37 6 H 1S 0.00002 0.00007 0.00007 0.00005 0.00010 38 2S 0.00009 0.00004 -0.00017 -0.00002 -0.00015 39 7 C 1S 0.00000 0.00002 -0.00002 0.00000 0.70356 40 2S -0.00006 0.00042 0.00031 0.00022 0.03434 41 2PX 0.00005 -0.00025 -0.00001 0.00001 -0.00062 42 2PY -0.00006 0.00022 0.00007 0.00004 -0.00008 43 2PZ -0.00001 0.00004 0.00001 0.00002 0.00000 44 3S 0.00025 -0.00201 -0.00231 -0.00130 -0.00614 45 3PX -0.00033 0.00102 0.00127 0.00023 -0.00416 46 3PY 0.00013 -0.00247 0.00357 0.00231 -0.00248 47 3PZ 0.00003 -0.00053 0.00071 0.00044 -0.00053 48 4XX 0.00000 -0.00003 -0.00008 -0.00002 -0.00628 49 4YY -0.00001 0.00011 -0.00079 -0.00040 -0.00570 50 4ZZ 0.00001 0.00000 -0.00011 -0.00002 -0.00665 51 4XY 0.00000 0.00001 -0.00016 -0.00012 -0.00009 52 4XZ 0.00000 0.00000 -0.00003 -0.00002 -0.00002 53 4YZ 0.00000 0.00002 -0.00017 -0.00009 0.00023 54 8 O 1S 0.00002 -0.00004 0.87414 0.47046 -0.00005 55 2S 0.00001 0.00025 0.02245 0.01207 0.00052 56 2PX -0.00001 0.00005 0.00017 0.00010 -0.00004 57 2PY 0.00001 -0.00001 0.00101 0.00054 0.00001 58 2PZ 0.00000 -0.00001 0.00020 0.00011 0.00001 59 3S -0.00011 -0.00153 0.01341 0.00741 -0.00338 60 3PX 0.00006 -0.00039 0.00027 0.00022 0.00035 61 3PY -0.00003 -0.00035 0.00169 0.00094 -0.00174 62 3PZ 0.00000 -0.00005 0.00034 0.00020 -0.00037 63 4XX 0.00002 0.00012 -0.00728 -0.00393 0.00036 64 4YY 0.00004 0.00002 -0.00680 -0.00367 -0.00005 65 4ZZ 0.00002 0.00015 -0.00731 -0.00392 0.00044 66 4XY -0.00001 0.00000 0.00010 0.00007 0.00006 67 4XZ 0.00000 0.00000 0.00002 0.00001 0.00000 68 4YZ 0.00001 -0.00003 0.00012 0.00006 -0.00012 69 9 O 1S -0.23917 0.96347 0.00007 0.00008 0.00001 70 2S -0.00623 0.02502 0.00004 0.00013 0.00036 71 2PX 0.00007 -0.00024 0.00004 0.00004 -0.00008 72 2PY 0.00023 -0.00089 0.00004 0.00002 -0.00001 73 2PZ 0.00005 -0.00019 0.00001 0.00000 -0.00001 74 3S -0.00297 0.01283 -0.00031 -0.00079 -0.00131 75 3PX -0.00021 0.00094 -0.00037 -0.00038 -0.00028 76 3PY 0.00008 -0.00046 -0.00032 -0.00004 0.00136 77 3PZ 0.00002 -0.00008 -0.00007 0.00000 0.00029 78 4XX 0.00195 -0.00790 0.00004 0.00007 -0.00007 79 4YY 0.00197 -0.00797 -0.00002 0.00005 -0.00018 80 4ZZ 0.00197 -0.00793 -0.00001 0.00007 0.00037 81 4XY 0.00001 -0.00005 0.00000 0.00002 0.00035 82 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00007 83 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.00013 84 10 H 1S -0.00012 0.00040 -0.00005 -0.00002 0.00022 85 2S 0.00023 -0.00100 -0.00001 -0.00006 -0.00008 86 11 C 1S 0.00001 0.00001 0.00002 -0.00001 -0.70074 87 2S 0.00040 0.00014 -0.00014 0.00035 -0.03421 88 2PX 0.00025 0.00007 -0.00001 0.00000 -0.00061 89 2PY -0.00022 -0.00005 0.00004 -0.00007 -0.00008 90 2PZ 0.00004 0.00001 0.00000 0.00002 0.00000 91 3S -0.00189 -0.00072 0.00121 -0.00235 0.00612 92 3PX -0.00105 -0.00018 0.00093 -0.00089 -0.00415 93 3PY 0.00225 0.00104 0.00171 -0.00389 -0.00247 94 3PZ -0.00048 -0.00022 -0.00036 0.00076 0.00053 95 4XX -0.00002 -0.00001 0.00005 -0.00006 0.00626 96 4YY 0.00010 0.00004 0.00044 -0.00077 0.00568 97 4ZZ -0.00001 0.00001 0.00008 -0.00008 0.00662 98 4XY 0.00001 0.00000 0.00007 -0.00018 0.00009 99 4XZ 0.00000 0.00000 -0.00001 0.00004 -0.00002 100 4YZ -0.00002 -0.00001 -0.00009 0.00017 0.00023 101 12 O 1S -0.00004 0.00000 -0.47046 0.87413 0.00005 102 2S 0.00022 0.00013 -0.01209 0.02243 -0.00052 103 2PX -0.00005 -0.00001 0.00009 -0.00017 -0.00004 104 2PY 0.00001 0.00000 0.00054 -0.00101 0.00001 105 2PZ -0.00001 0.00000 -0.00011 0.00020 -0.00001 106 3S -0.00130 -0.00081 -0.00711 0.01357 0.00337 107 3PX 0.00037 0.00013 0.00011 -0.00033 0.00035 108 3PY 0.00029 0.00019 0.00089 -0.00171 -0.00173 109 3PZ -0.00004 -0.00003 -0.00017 0.00035 0.00037 110 4XX 0.00009 0.00008 0.00392 -0.00729 -0.00036 111 4YY 0.00000 0.00004 0.00365 -0.00681 0.00005 112 4ZZ 0.00012 0.00008 0.00394 -0.00730 -0.00044 113 4XY 0.00000 -0.00001 -0.00005 0.00011 -0.00006 114 4XZ 0.00000 0.00000 0.00001 -0.00002 0.00000 115 4YZ 0.00003 0.00001 0.00007 -0.00012 -0.00012 116 13 O 1S 0.96347 0.23916 -0.00002 0.00010 -0.00001 117 2S 0.02503 0.00619 0.00004 0.00013 -0.00035 118 2PX 0.00025 0.00005 0.00001 -0.00005 -0.00008 119 2PY 0.00089 0.00022 0.00002 -0.00004 -0.00001 120 2PZ -0.00019 -0.00005 -0.00001 0.00001 0.00001 121 3S 0.01273 0.00337 -0.00018 -0.00083 0.00131 122 3PX -0.00093 -0.00025 -0.00010 0.00052 -0.00027 123 3PY 0.00044 0.00015 -0.00024 0.00021 0.00135 124 3PZ -0.00008 -0.00002 0.00006 -0.00004 -0.00029 125 4XX -0.00789 -0.00197 0.00001 0.00008 0.00007 126 4YY -0.00797 -0.00199 0.00004 0.00003 0.00018 127 4ZZ -0.00793 -0.00197 0.00005 0.00005 -0.00037 128 4XY -0.00005 -0.00001 0.00001 0.00001 -0.00035 129 4XZ 0.00001 0.00000 0.00000 0.00000 0.00007 130 4YZ 0.00001 0.00001 0.00000 0.00001 -0.00013 131 14 H 1S 0.00041 0.00009 0.00003 -0.00004 -0.00022 132 2S -0.00099 -0.00027 -0.00002 -0.00005 0.00008 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.32807 -10.21147 -10.21125 -1.11109 -1.11047 1 1 H 1S -0.00017 -0.00005 -0.00023 0.00537 0.00307 2 2S 0.00015 0.00208 -0.00184 0.00057 -0.00043 3 2 C 1S 0.00061 0.70260 -0.70179 -0.01404 -0.00956 4 2S -0.00026 0.03557 -0.03614 0.02609 0.01578 5 2PX 0.00012 -0.00013 0.00008 -0.01274 -0.02028 6 2PY 0.00009 -0.00001 0.00020 -0.00703 -0.00508 7 2PZ 0.00000 -0.00002 0.00003 -0.00136 -0.00083 8 3S 0.00362 -0.01120 0.02051 0.00944 0.00781 9 3PX -0.00179 0.00147 0.00077 -0.00767 0.00524 10 3PY -0.00061 -0.00016 -0.00323 -0.00135 -0.00090 11 3PZ -0.00005 0.00014 -0.00039 0.00080 0.00000 12 4XX -0.00026 -0.00655 0.00619 0.00497 0.00359 13 4YY -0.00015 -0.00659 0.00617 0.00054 -0.00004 14 4ZZ -0.00012 -0.00634 0.00615 -0.00050 -0.00073 15 4XY -0.00008 0.00012 0.00011 0.00212 0.00231 16 4XZ -0.00003 0.00000 0.00001 0.00034 0.00041 17 4YZ -0.00001 0.00000 0.00001 0.00020 0.00014 18 3 H 1S -0.00017 -0.00003 -0.00028 0.00567 0.00220 19 2S 0.00024 0.00212 -0.00201 0.00141 -0.00039 20 4 C 1S 0.00061 0.70158 0.70281 -0.01405 0.00956 21 2S -0.00026 0.03552 0.03620 0.02609 -0.01577 22 2PX -0.00012 0.00013 0.00008 0.01274 -0.02028 23 2PY -0.00009 0.00001 0.00020 0.00703 -0.00508 24 2PZ 0.00000 -0.00002 -0.00003 -0.00136 0.00083 25 3S 0.00364 -0.01117 -0.02053 0.00944 -0.00780 26 3PX 0.00180 -0.00148 0.00077 0.00766 0.00524 27 3PY 0.00061 0.00017 -0.00323 0.00135 -0.00090 28 3PZ -0.00005 0.00014 0.00039 0.00080 0.00000 29 4XX -0.00026 -0.00654 -0.00620 0.00497 -0.00359 30 4YY -0.00015 -0.00658 -0.00618 0.00054 0.00004 31 4ZZ -0.00012 -0.00633 -0.00616 -0.00050 0.00073 32 4XY -0.00008 0.00012 -0.00011 0.00212 -0.00231 33 4XZ 0.00003 0.00000 0.00001 -0.00034 0.00041 34 4YZ 0.00001 0.00000 0.00001 -0.00020 0.00014 35 5 H 1S -0.00017 -0.00005 0.00023 0.00537 -0.00307 36 2S 0.00015 0.00208 0.00184 0.00057 0.00043 37 6 H 1S -0.00017 -0.00003 0.00028 0.00567 -0.00220 38 2S 0.00024 0.00211 0.00201 0.00141 0.00039 39 7 C 1S 0.70069 -0.00083 0.00083 -0.08348 -0.08327 40 2S 0.03398 -0.00029 0.00026 0.16333 0.16172 41 2PX -0.00062 -0.00009 0.00005 -0.06498 -0.06620 42 2PY -0.00005 -0.00003 0.00010 -0.01598 -0.01574 43 2PZ -0.00002 0.00000 0.00002 -0.00342 -0.00338 44 3S -0.00499 0.00265 -0.00555 0.03216 0.03950 45 3PX -0.00271 0.00264 -0.00316 0.01670 0.01872 46 3PY -0.00260 0.00026 -0.00037 -0.00244 0.00716 47 3PZ -0.00046 0.00003 -0.00009 -0.00056 0.00158 48 4XX -0.00628 -0.00036 0.00029 -0.00307 -0.00284 49 4YY -0.00576 -0.00025 0.00014 0.00703 0.00695 50 4ZZ -0.00673 -0.00013 0.00013 -0.01373 -0.01387 51 4XY -0.00004 -0.00012 0.00012 -0.00629 -0.00649 52 4XZ -0.00001 -0.00002 0.00004 -0.00124 -0.00125 53 4YZ 0.00023 -0.00003 -0.00001 0.00495 0.00497 54 8 O 1S -0.00007 -0.00002 -0.00003 -0.07256 -0.07257 55 2S 0.00041 -0.00013 -0.00012 0.15771 0.15628 56 2PX -0.00006 0.00000 -0.00006 0.00650 0.00620 57 2PY 0.00000 -0.00002 -0.00001 0.06879 0.06859 58 2PZ 0.00000 -0.00001 -0.00002 0.01368 0.01365 59 3S -0.00306 0.00037 0.00096 0.13780 0.14470 60 3PX 0.00026 -0.00038 0.00063 -0.00324 -0.00294 61 3PY -0.00165 0.00032 0.00024 0.02512 0.02665 62 3PZ -0.00033 0.00009 0.00011 0.00506 0.00529 63 4XX 0.00029 -0.00007 -0.00010 -0.00411 -0.00460 64 4YY -0.00011 0.00007 -0.00012 0.00633 0.00587 65 4ZZ 0.00031 -0.00016 -0.00004 -0.00235 -0.00287 66 4XY 0.00003 -0.00003 0.00010 0.00033 0.00037 67 4XZ 0.00001 0.00000 0.00004 0.00007 0.00007 68 4YZ -0.00011 0.00005 -0.00001 0.00208 0.00209 69 9 O 1S -0.00003 -0.00006 0.00000 -0.11383 -0.11447 70 2S 0.00020 -0.00033 0.00006 0.25107 0.25349 71 2PX -0.00010 -0.00009 0.00002 0.00845 0.00824 72 2PY 0.00000 0.00002 -0.00003 -0.07396 -0.07445 73 2PZ 0.00000 0.00001 0.00000 -0.01527 -0.01536 74 3S -0.00049 0.00142 -0.00007 0.24486 0.24115 75 3PX -0.00007 0.00055 0.00009 0.00506 0.00350 76 3PY 0.00111 -0.00038 0.00022 -0.03978 -0.03912 77 3PZ 0.00020 -0.00009 0.00004 -0.00817 -0.00810 78 4XX -0.00016 -0.00009 -0.00001 0.00758 0.00781 79 4YY -0.00024 -0.00013 -0.00006 0.00572 0.00613 80 4ZZ 0.00026 -0.00026 0.00006 -0.00569 -0.00543 81 4XY 0.00033 -0.00005 -0.00003 -0.00025 -0.00008 82 4XZ 0.00006 -0.00002 0.00000 0.00009 0.00011 83 4YZ -0.00012 0.00003 -0.00003 0.00286 0.00291 84 10 H 1S 0.00019 0.00000 0.00003 0.06560 0.06627 85 2S 0.00008 0.00030 -0.00024 -0.00170 -0.00138 86 11 C 1S 0.70350 -0.00083 -0.00083 -0.08350 0.08324 87 2S 0.03411 -0.00029 -0.00026 0.16337 -0.16167 88 2PX 0.00062 0.00009 0.00005 0.06500 -0.06618 89 2PY 0.00005 0.00003 0.00010 0.01598 -0.01573 90 2PZ -0.00002 0.00000 -0.00002 -0.00341 0.00338 91 3S -0.00502 0.00264 0.00556 0.03217 -0.03949 92 3PX 0.00272 -0.00263 -0.00317 -0.01670 0.01871 93 3PY 0.00261 -0.00026 -0.00037 0.00244 0.00716 94 3PZ -0.00046 0.00003 0.00009 -0.00056 -0.00158 95 4XX -0.00630 -0.00036 -0.00029 -0.00307 0.00284 96 4YY -0.00578 -0.00025 -0.00014 0.00703 -0.00694 97 4ZZ -0.00676 -0.00013 -0.00013 -0.01373 0.01387 98 4XY -0.00004 -0.00012 -0.00012 -0.00629 0.00649 99 4XZ 0.00001 0.00002 0.00004 0.00124 -0.00125 100 4YZ -0.00023 0.00003 -0.00001 -0.00495 0.00497 101 12 O 1S -0.00007 -0.00002 0.00003 -0.07258 0.07255 102 2S 0.00042 -0.00013 0.00012 0.15775 -0.15624 103 2PX 0.00006 0.00000 -0.00006 -0.00650 0.00620 104 2PY 0.00000 0.00002 -0.00001 -0.06881 0.06857 105 2PZ 0.00000 -0.00001 0.00002 0.01369 -0.01365 106 3S -0.00307 0.00037 -0.00096 0.13783 -0.14466 107 3PX -0.00026 0.00038 0.00063 0.00324 -0.00294 108 3PY 0.00166 -0.00032 0.00024 -0.02512 0.02665 109 3PZ -0.00033 0.00009 -0.00011 0.00506 -0.00529 110 4XX 0.00030 -0.00007 0.00010 -0.00411 0.00460 111 4YY -0.00011 0.00007 0.00012 0.00633 -0.00587 112 4ZZ 0.00031 -0.00016 0.00004 -0.00235 0.00287 113 4XY 0.00003 -0.00003 -0.00010 0.00033 -0.00037 114 4XZ -0.00001 0.00000 0.00004 -0.00007 0.00008 115 4YZ 0.00011 -0.00005 -0.00001 -0.00208 0.00209 116 13 O 1S -0.00002 -0.00006 0.00000 -0.11386 0.11444 117 2S 0.00020 -0.00033 -0.00006 0.25113 -0.25343 118 2PX 0.00010 0.00009 0.00002 -0.00845 0.00824 119 2PY 0.00000 -0.00002 -0.00003 0.07398 -0.07443 120 2PZ 0.00000 0.00001 0.00000 -0.01528 0.01536 121 3S -0.00049 0.00142 0.00008 0.24492 -0.24109 122 3PX 0.00007 -0.00055 0.00009 -0.00506 0.00350 123 3PY -0.00111 0.00037 0.00022 0.03979 -0.03911 124 3PZ 0.00020 -0.00009 -0.00004 -0.00817 0.00810 125 4XX -0.00016 -0.00009 0.00001 0.00758 -0.00781 126 4YY -0.00024 -0.00013 0.00006 0.00573 -0.00613 127 4ZZ 0.00026 -0.00026 -0.00006 -0.00570 0.00543 128 4XY 0.00033 -0.00005 0.00003 -0.00025 0.00008 129 4XZ -0.00006 0.00002 0.00000 -0.00009 0.00011 130 4YZ 0.00012 -0.00003 -0.00003 -0.00286 0.00291 131 14 H 1S 0.00019 0.00000 -0.00003 0.06562 -0.06626 132 2S 0.00008 0.00030 0.00024 -0.00170 0.00138 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.02094 -1.02051 -0.81145 -0.71962 -0.62665 1 1 H 1S 0.00221 0.00086 0.07538 0.07003 0.02777 2 2S 0.00012 0.00038 0.00928 0.01492 0.01043 3 2 C 1S -0.00788 0.00099 -0.13941 -0.09737 -0.04260 4 2S 0.01509 -0.00130 0.26606 0.19180 0.08247 5 2PX 0.00100 0.00528 0.01882 -0.11183 0.11394 6 2PY -0.01075 0.01028 -0.03880 0.03099 -0.02109 7 2PZ -0.00235 0.00135 -0.00183 -0.00242 -0.00041 8 3S -0.01616 -0.00559 0.22181 0.18046 0.08755 9 3PX 0.02721 -0.00820 -0.00026 -0.01791 0.04048 10 3PY -0.00139 0.01451 -0.00635 0.00918 -0.00342 11 3PZ -0.00223 0.00405 -0.00038 0.00016 -0.00170 12 4XX 0.00036 0.00093 0.00032 -0.00234 -0.00844 13 4YY 0.00157 -0.00188 0.00035 -0.00405 0.00357 14 4ZZ -0.00053 0.00058 -0.00206 0.00162 0.00120 15 4XY 0.00230 -0.00234 -0.00422 0.00827 -0.00566 16 4XZ 0.00038 -0.00070 -0.00020 0.00025 -0.00066 17 4YZ 0.00027 -0.00040 -0.00003 0.00006 -0.00026 18 3 H 1S 0.00328 0.00152 0.07567 0.06802 0.03226 19 2S -0.00028 0.00313 0.00830 0.01544 0.01144 20 4 C 1S -0.00788 -0.00099 -0.13941 0.09737 -0.04260 21 2S 0.01509 0.00131 0.26606 -0.19180 0.08247 22 2PX -0.00100 0.00528 -0.01882 -0.11183 -0.11394 23 2PY 0.01075 0.01028 0.03880 0.03099 0.02109 24 2PZ -0.00235 -0.00135 -0.00183 0.00243 -0.00041 25 3S -0.01616 0.00559 0.22181 -0.18046 0.08755 26 3PX -0.02721 -0.00820 0.00026 -0.01791 -0.04048 27 3PY 0.00139 0.01451 0.00635 0.00918 0.00342 28 3PZ -0.00224 -0.00405 -0.00038 -0.00016 -0.00170 29 4XX 0.00036 -0.00093 0.00032 0.00234 -0.00844 30 4YY 0.00157 0.00188 0.00035 0.00405 0.00357 31 4ZZ -0.00053 -0.00058 -0.00206 -0.00162 0.00120 32 4XY 0.00230 0.00234 -0.00422 -0.00827 -0.00566 33 4XZ -0.00038 -0.00070 0.00019 0.00025 0.00066 34 4YZ -0.00027 -0.00040 0.00003 0.00006 0.00026 35 5 H 1S 0.00221 -0.00086 0.07538 -0.07003 0.02776 36 2S 0.00012 -0.00038 0.00928 -0.01492 0.01043 37 6 H 1S 0.00328 -0.00151 0.07567 -0.06802 0.03226 38 2S -0.00028 -0.00313 0.00830 -0.01545 0.01144 39 7 C 1S -0.03818 0.03813 -0.03711 -0.07359 0.07400 40 2S 0.07452 -0.07585 0.07758 0.15739 -0.16679 41 2PX 0.02628 -0.02314 0.10223 0.10032 0.05803 42 2PY -0.16102 0.16224 0.07364 0.11733 -0.12719 43 2PZ -0.03209 0.03224 0.01494 0.02080 -0.02425 44 3S 0.04002 -0.01923 0.04577 0.11005 -0.11272 45 3PX 0.00853 -0.00168 0.01124 0.02714 -0.00082 46 3PY 0.03957 -0.02452 0.01317 0.03180 -0.02138 47 3PZ 0.00778 -0.00491 0.00217 0.00549 -0.00365 48 4XX -0.01445 0.01535 0.00686 0.00061 0.00934 49 4YY 0.01088 -0.01088 -0.00534 -0.00402 -0.00115 50 4ZZ -0.00627 0.00612 -0.00271 -0.00646 0.00774 51 4XY 0.01558 -0.01553 0.00332 0.00282 0.00788 52 4XZ 0.00307 -0.00314 0.00063 0.00026 0.00176 53 4YZ 0.00416 -0.00413 -0.00073 0.00048 -0.00219 54 8 O 1S -0.11904 0.11995 0.03147 0.03083 -0.02297 55 2S 0.25486 -0.25808 -0.07065 -0.07037 0.04989 56 2PX 0.02449 -0.02411 0.02158 0.02325 0.01381 57 2PY 0.08765 -0.08855 -0.01114 0.00948 -0.03636 58 2PZ 0.01751 -0.01768 -0.00200 0.00098 -0.00665 59 3S 0.26399 -0.25904 -0.07200 -0.07223 0.07000 60 3PX 0.00945 -0.01015 0.01093 0.01107 0.00698 61 3PY 0.03295 -0.03198 -0.00124 0.01166 -0.02181 62 3PZ 0.00645 -0.00639 -0.00006 0.00216 -0.00429 63 4XX -0.00632 0.00596 0.00191 0.00024 0.00146 64 4YY 0.00245 -0.00297 0.00006 0.00265 -0.00630 65 4ZZ -0.00536 0.00504 0.00061 0.00007 -0.00091 66 4XY 0.00345 -0.00349 0.00263 0.00304 0.00125 67 4XZ 0.00065 -0.00069 0.00053 0.00058 0.00028 68 4YZ 0.00188 -0.00194 -0.00010 0.00054 -0.00126 69 9 O 1S 0.09218 -0.09084 0.01514 0.02431 -0.01950 70 2S -0.20349 0.20244 -0.03431 -0.05644 0.04682 71 2PX 0.01035 -0.00992 0.05661 0.16112 -0.30701 72 2PY 0.03744 -0.03661 0.01351 0.00748 0.04015 73 2PZ 0.00794 -0.00779 0.00300 0.00178 0.00625 74 3S -0.22087 0.20880 -0.04456 -0.07513 0.05695 75 3PX 0.00090 -0.00431 0.02290 0.07329 -0.15494 76 3PY 0.01543 -0.01392 0.00753 0.00480 0.01967 77 3PZ 0.00336 -0.00298 0.00193 0.00128 0.00300 78 4XX -0.00555 0.00583 0.00059 -0.00088 0.00736 79 4YY 0.00232 -0.00160 -0.00158 -0.00112 -0.00212 80 4ZZ 0.00440 -0.00372 0.00072 0.00081 -0.00022 81 4XY -0.00482 0.00511 -0.00443 -0.01191 0.02068 82 4XZ -0.00108 0.00114 -0.00089 -0.00253 0.00441 83 4YZ -0.00060 0.00061 -0.00061 -0.00051 -0.00032 84 10 H 1S -0.05668 0.05592 -0.03371 -0.08413 0.14307 85 2S 0.00325 -0.00288 -0.00822 -0.02523 0.06005 86 11 C 1S -0.03818 -0.03814 -0.03711 0.07359 0.07400 87 2S 0.07450 0.07586 0.07758 -0.15739 -0.16679 88 2PX -0.02627 -0.02314 -0.10223 0.10032 -0.05803 89 2PY 0.16098 0.16227 -0.07364 0.11733 0.12719 90 2PZ -0.03209 -0.03224 0.01493 -0.02080 -0.02426 91 3S 0.04002 0.01924 0.04577 -0.11005 -0.11272 92 3PX -0.00853 -0.00169 -0.01124 0.02714 0.00082 93 3PY -0.03956 -0.02453 -0.01317 0.03180 0.02138 94 3PZ 0.00778 0.00491 0.00217 -0.00549 -0.00365 95 4XX -0.01445 -0.01536 0.00686 -0.00061 0.00934 96 4YY 0.01088 0.01089 -0.00534 0.00402 -0.00115 97 4ZZ -0.00627 -0.00612 -0.00271 0.00646 0.00774 98 4XY 0.01558 0.01554 0.00332 -0.00282 0.00788 99 4XZ -0.00307 -0.00314 -0.00063 0.00026 -0.00176 100 4YZ -0.00416 -0.00413 0.00073 0.00048 0.00219 101 12 O 1S -0.11902 -0.11998 0.03147 -0.03083 -0.02297 102 2S 0.25481 0.25813 -0.07065 0.07037 0.04989 103 2PX -0.02448 -0.02411 -0.02158 0.02325 -0.01381 104 2PY -0.08763 -0.08857 0.01114 0.00948 0.03636 105 2PZ 0.01750 0.01768 -0.00200 -0.00097 -0.00665 106 3S 0.26394 0.25909 -0.07200 0.07223 0.07000 107 3PX -0.00945 -0.01015 -0.01093 0.01107 -0.00698 108 3PY -0.03294 -0.03199 0.00124 0.01166 0.02181 109 3PZ 0.00645 0.00639 -0.00006 -0.00216 -0.00429 110 4XX -0.00632 -0.00596 0.00191 -0.00024 0.00146 111 4YY 0.00245 0.00297 0.00006 -0.00266 -0.00630 112 4ZZ -0.00536 -0.00504 0.00061 -0.00007 -0.00091 113 4XY 0.00345 0.00349 0.00263 -0.00304 0.00125 114 4XZ -0.00065 -0.00069 -0.00053 0.00058 -0.00028 115 4YZ -0.00188 -0.00194 0.00010 0.00054 0.00126 116 13 O 1S 0.09217 0.09086 0.01514 -0.02431 -0.01950 117 2S -0.20345 -0.20248 -0.03431 0.05644 0.04682 118 2PX -0.01034 -0.00992 -0.05660 0.16112 0.30702 119 2PY -0.03743 -0.03662 -0.01351 0.00748 -0.04015 120 2PZ 0.00794 0.00780 0.00300 -0.00177 0.00626 121 3S -0.22083 -0.20884 -0.04456 0.07513 0.05695 122 3PX -0.00090 -0.00431 -0.02290 0.07329 0.15494 123 3PY -0.01543 -0.01392 -0.00753 0.00480 -0.01967 124 3PZ 0.00336 0.00298 0.00193 -0.00128 0.00301 125 4XX -0.00555 -0.00583 0.00059 0.00088 0.00736 126 4YY 0.00232 0.00160 -0.00158 0.00112 -0.00212 127 4ZZ 0.00440 0.00372 0.00072 -0.00081 -0.00022 128 4XY -0.00482 -0.00511 -0.00443 0.01191 0.02068 129 4XZ 0.00108 0.00114 0.00089 -0.00253 -0.00441 130 4YZ 0.00060 0.00061 0.00061 -0.00051 0.00033 131 14 H 1S -0.05667 -0.05593 -0.03371 0.08413 0.14307 132 2S 0.00325 0.00288 -0.00822 0.02523 0.06005 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.57891 -0.52046 -0.49972 -0.48903 -0.48416 1 1 H 1S -0.09591 -0.07423 0.12701 0.00503 0.00628 2 2S -0.04117 -0.04220 0.08606 0.01208 -0.00064 3 2 C 1S 0.08094 0.01274 -0.00496 -0.00033 -0.00972 4 2S -0.16394 -0.02194 0.00988 0.00017 0.01271 5 2PX -0.00226 -0.14446 0.02165 -0.01489 0.02350 6 2PY -0.11100 -0.18986 0.01569 0.08395 0.02779 7 2PZ 0.00161 -0.00667 0.25600 -0.04950 -0.02057 8 3S -0.18811 -0.04685 0.01212 -0.00502 0.07323 9 3PX 0.00891 -0.05347 0.00660 -0.00518 0.04913 10 3PY -0.03797 -0.07525 0.00656 0.04173 -0.01752 11 3PZ 0.00510 -0.00022 0.11222 -0.02141 -0.00574 12 4XX 0.01120 0.00216 -0.00252 -0.00356 -0.00064 13 4YY 0.00165 0.00419 0.00044 0.00106 0.00002 14 4ZZ -0.00794 -0.00834 0.00215 0.00363 0.00106 15 4XY -0.00496 0.00461 -0.00235 -0.00261 0.00213 16 4XZ 0.00032 0.00174 0.00062 -0.00102 0.00105 17 4YZ 0.00026 0.00120 0.00654 -0.00159 -0.00155 18 3 H 1S -0.10016 -0.08250 -0.09679 0.05168 0.03014 19 2S -0.03705 -0.04418 -0.06129 0.04864 0.02756 20 4 C 1S -0.08094 -0.01274 -0.00497 -0.00033 0.00972 21 2S 0.16394 0.02194 0.00990 0.00016 -0.01272 22 2PX -0.00226 -0.14445 -0.02164 0.01489 0.02350 23 2PY -0.11100 -0.18986 -0.01573 -0.08394 0.02779 24 2PZ -0.00164 0.00667 0.25600 -0.04950 0.02054 25 3S 0.18811 0.04685 0.01213 -0.00502 -0.07323 26 3PX 0.00891 -0.05347 -0.00659 0.00517 0.04913 27 3PY -0.03797 -0.07524 -0.00658 -0.04173 -0.01752 28 3PZ -0.00512 0.00022 0.11222 -0.02142 0.00571 29 4XX -0.01120 -0.00216 -0.00252 -0.00356 0.00064 30 4YY -0.00165 -0.00419 0.00045 0.00106 -0.00002 31 4ZZ 0.00794 0.00834 0.00214 0.00363 -0.00106 32 4XY 0.00496 -0.00461 -0.00235 -0.00261 -0.00213 33 4XZ 0.00032 0.00174 -0.00062 0.00102 0.00105 34 4YZ 0.00026 0.00119 -0.00654 0.00158 -0.00155 35 5 H 1S 0.09590 0.07424 0.12702 0.00504 -0.00630 36 2S 0.04117 0.04221 0.08606 0.01209 0.00063 37 6 H 1S 0.10016 0.08249 -0.09680 0.05167 -0.03012 38 2S 0.03705 0.04418 -0.06129 0.04864 -0.02755 39 7 C 1S -0.04518 -0.03588 0.01973 0.05768 -0.04759 40 2S 0.10369 0.08254 -0.04680 -0.14028 0.11539 41 2PX -0.12134 0.22123 -0.03609 0.03496 -0.09621 42 2PY 0.07763 -0.05449 -0.00308 0.12531 -0.10377 43 2PZ 0.02499 0.00435 0.16524 -0.02295 -0.04267 44 3S 0.08159 0.07083 -0.03602 -0.09570 0.08238 45 3PX -0.00897 0.07326 -0.01348 0.01084 -0.02922 46 3PY 0.00531 -0.00777 -0.01126 0.02923 -0.01849 47 3PZ 0.00468 0.00486 0.07203 -0.01503 -0.01496 48 4XX -0.00619 0.00039 0.00009 -0.00243 0.00338 49 4YY 0.00031 -0.00899 0.00411 0.01394 -0.01285 50 4ZZ -0.00617 -0.00080 0.00151 0.00563 -0.00544 51 4XY -0.01466 0.00086 -0.00012 -0.00406 0.00721 52 4XZ -0.00251 0.00063 0.00135 -0.00097 0.00150 53 4YZ 0.00159 -0.00206 0.00156 0.00180 -0.00199 54 8 O 1S 0.02173 0.03474 -0.02027 -0.06929 0.06234 55 2S -0.04710 -0.07801 0.04401 0.14715 -0.13250 56 2PX -0.01936 0.14467 -0.03760 -0.02216 -0.02697 57 2PY 0.03781 0.05399 -0.07860 -0.24297 0.24543 58 2PZ 0.01269 0.02090 0.09537 -0.08159 0.03416 59 3S -0.07582 -0.12216 0.07710 0.28185 -0.25503 60 3PX -0.01009 0.07801 -0.01979 -0.00656 -0.02179 61 3PY 0.01910 0.02746 -0.04066 -0.12081 0.12351 62 3PZ 0.00635 0.01096 0.05251 -0.04268 0.01694 63 4XX -0.00073 0.00461 -0.00127 -0.00186 0.00040 64 4YY 0.00579 0.00401 -0.00789 -0.01987 0.02013 65 4ZZ 0.00079 -0.00026 0.00302 -0.00155 -0.00005 66 4XY -0.00294 0.01113 -0.00337 -0.00286 -0.00052 67 4XZ -0.00044 0.00246 0.00141 -0.00114 -0.00027 68 4YZ 0.00166 0.00190 0.00718 -0.00731 0.00354 69 9 O 1S 0.00796 -0.00590 -0.00487 -0.03715 0.04546 70 2S -0.02006 0.00888 0.01149 0.08339 -0.10177 71 2PX 0.26996 -0.14201 0.03379 0.10135 -0.09986 72 2PY -0.06677 0.06475 -0.00590 0.18546 -0.22114 73 2PZ -0.00705 0.02076 0.11959 0.00136 -0.06344 74 3S -0.01595 0.03561 0.01574 0.13867 -0.17492 75 3PX 0.14281 -0.07627 0.01956 0.05816 -0.05430 76 3PY -0.03650 0.02914 -0.00127 0.11917 -0.13879 77 3PZ -0.00402 0.01060 0.07517 0.00104 -0.03993 78 4XX -0.00959 0.00703 -0.00084 0.00134 -0.00270 79 4YY 0.00395 -0.00649 0.00127 -0.01579 0.01830 80 4ZZ -0.00062 -0.00171 -0.00226 0.00244 -0.00167 81 4XY -0.01735 0.00616 -0.00157 -0.00388 0.00459 82 4XZ -0.00356 0.00157 0.00218 -0.00156 0.00065 83 4YZ 0.00064 -0.00178 -0.00765 -0.00193 0.00619 84 10 H 1S -0.11872 0.05443 -0.01785 -0.07207 0.08030 85 2S -0.05920 0.02687 -0.00699 -0.03113 0.03914 86 11 C 1S 0.04518 0.03588 0.01974 0.05767 0.04759 87 2S -0.10369 -0.08254 -0.04682 -0.14028 -0.11539 88 2PX -0.12134 0.22123 0.03605 -0.03494 -0.09622 89 2PY 0.07763 -0.05449 0.00307 -0.12530 -0.10378 90 2PZ -0.02501 -0.00434 0.16524 -0.02295 0.04264 91 3S -0.08159 -0.07083 -0.03603 -0.09569 -0.08238 92 3PX -0.00897 0.07326 0.01346 -0.01083 -0.02923 93 3PY 0.00531 -0.00777 0.01125 -0.02923 -0.01849 94 3PZ -0.00468 -0.00485 0.07203 -0.01503 0.01495 95 4XX 0.00619 -0.00039 0.00009 -0.00243 -0.00338 96 4YY -0.00031 0.00898 0.00411 0.01394 0.01285 97 4ZZ 0.00617 0.00080 0.00151 0.00563 0.00544 98 4XY 0.01466 -0.00086 -0.00011 -0.00406 -0.00721 99 4XZ -0.00251 0.00063 -0.00135 0.00097 0.00150 100 4YZ 0.00159 -0.00206 -0.00157 -0.00180 -0.00199 101 12 O 1S -0.02173 -0.03474 -0.02028 -0.06929 -0.06234 102 2S 0.04710 0.07801 0.04404 0.14714 0.13251 103 2PX -0.01936 0.14467 0.03759 0.02217 -0.02698 104 2PY 0.03781 0.05399 0.07863 0.24296 0.24543 105 2PZ -0.01270 -0.02090 0.09536 -0.08158 -0.03418 106 3S 0.07581 0.12215 0.07714 0.28183 0.25504 107 3PX -0.01009 0.07801 0.01979 0.00657 -0.02180 108 3PY 0.01910 0.02746 0.04067 0.12080 0.12351 109 3PZ -0.00635 -0.01096 0.05250 -0.04268 -0.01696 110 4XX 0.00073 -0.00461 -0.00127 -0.00186 -0.00040 111 4YY -0.00579 -0.00401 -0.00789 -0.01987 -0.02013 112 4ZZ -0.00079 0.00026 0.00302 -0.00155 0.00005 113 4XY 0.00294 -0.01113 -0.00337 -0.00286 0.00052 114 4XZ -0.00044 0.00246 -0.00141 0.00114 -0.00027 115 4YZ 0.00166 0.00190 -0.00718 0.00731 0.00354 116 13 O 1S -0.00796 0.00590 -0.00488 -0.03715 -0.04546 117 2S 0.02006 -0.00888 0.01150 0.08338 0.10178 118 2PX 0.26996 -0.14201 -0.03378 -0.10135 -0.09986 119 2PY -0.06677 0.06475 0.00586 -0.18544 -0.22116 120 2PZ 0.00706 -0.02077 0.11960 0.00136 0.06342 121 3S 0.01595 -0.03561 0.01576 0.13866 0.17493 122 3PX 0.14281 -0.07627 -0.01956 -0.05816 -0.05430 123 3PY -0.03650 0.02914 0.00124 -0.11916 -0.13880 124 3PZ 0.00402 -0.01061 0.07517 0.00104 0.03991 125 4XX 0.00959 -0.00703 -0.00083 0.00134 0.00270 126 4YY -0.00395 0.00649 0.00127 -0.01579 -0.01830 127 4ZZ 0.00062 0.00171 -0.00226 0.00244 0.00167 128 4XY 0.01735 -0.00616 -0.00157 -0.00388 -0.00459 129 4XZ -0.00356 0.00157 -0.00218 0.00156 0.00065 130 4YZ 0.00064 -0.00178 0.00765 0.00193 0.00619 131 14 H 1S 0.11872 -0.05443 -0.01785 -0.07206 -0.08031 132 2S 0.05920 -0.02687 -0.00699 -0.03113 -0.03915 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.46027 -0.45624 -0.41347 -0.40535 -0.39279 1 1 H 1S 0.04954 -0.06983 -0.11652 0.02261 0.07017 2 2S 0.02402 -0.04758 -0.08056 0.03677 0.06185 3 2 C 1S -0.02479 0.00617 -0.00383 0.01353 0.01256 4 2S 0.04584 -0.01062 0.00971 -0.01859 -0.03364 5 2PX 0.13949 -0.00263 0.07091 0.09635 -0.26314 6 2PY 0.09249 -0.00744 -0.06769 0.07679 0.28724 7 2PZ -0.01441 -0.12496 -0.18707 -0.00023 -0.03313 8 3S 0.12390 -0.03264 0.01509 -0.13926 -0.01496 9 3PX 0.00154 -0.00460 0.02715 0.05545 -0.11794 10 3PY 0.02281 0.00672 -0.02385 0.05376 0.12422 11 3PZ -0.00348 -0.05925 -0.10321 -0.00013 -0.02151 12 4XX -0.01101 0.00122 0.00164 -0.00234 -0.00454 13 4YY 0.00407 -0.00005 0.00097 0.00273 0.00000 14 4ZZ 0.00694 -0.00063 -0.00402 0.00411 0.01064 15 4XY -0.00855 -0.00077 -0.00169 -0.00087 0.01189 16 4XZ -0.00050 0.00836 -0.00733 -0.00055 -0.00142 17 4YZ -0.00152 -0.00642 -0.00838 -0.00010 -0.00171 18 3 H 1S 0.07318 0.04713 0.07174 0.02933 0.10266 19 2S 0.04762 0.03281 0.04052 0.03944 0.08155 20 4 C 1S -0.02479 -0.00617 -0.00383 -0.01353 0.01256 21 2S 0.04584 0.01061 0.00971 0.01859 -0.03364 22 2PX -0.13949 -0.00263 -0.07091 0.09635 0.26314 23 2PY -0.09249 -0.00740 0.06772 0.07678 -0.28724 24 2PZ -0.01438 0.12497 -0.18707 0.00026 -0.03317 25 3S 0.12390 0.03260 0.01511 0.13926 -0.01495 26 3PX -0.00154 -0.00462 -0.02715 0.05545 0.11794 27 3PY -0.02281 0.00673 0.02387 0.05375 -0.12421 28 3PZ -0.00345 0.05925 -0.10320 0.00015 -0.02153 29 4XX -0.01101 -0.00121 0.00164 0.00234 -0.00454 30 4YY 0.00407 0.00006 0.00097 -0.00273 0.00000 31 4ZZ 0.00694 0.00062 -0.00401 -0.00411 0.01064 32 4XY -0.00855 0.00077 -0.00169 0.00087 0.01189 33 4XZ 0.00050 0.00836 0.00733 -0.00055 0.00143 34 4YZ 0.00152 -0.00642 0.00838 -0.00010 0.00171 35 5 H 1S 0.04956 0.06981 -0.11652 -0.02261 0.07018 36 2S 0.02403 0.04756 -0.08056 -0.03677 0.06185 37 6 H 1S 0.07316 -0.04716 0.07175 -0.02933 0.10265 38 2S 0.04762 -0.03283 0.04052 -0.03944 0.08154 39 7 C 1S 0.03067 0.00066 0.00659 -0.00189 -0.01655 40 2S -0.06735 -0.00252 -0.01585 0.00357 0.03856 41 2PX -0.24094 0.01829 -0.02334 -0.04129 0.07310 42 2PY 0.06824 0.05326 -0.00303 -0.19497 0.01358 43 2PZ -0.03109 -0.23806 0.17106 -0.03243 0.04235 44 3S -0.10587 0.00702 -0.01281 0.01172 0.04187 45 3PX -0.11506 0.01251 -0.00643 0.04159 0.00603 46 3PY -0.05943 0.02301 -0.03330 0.01969 0.01060 47 3PZ -0.03464 -0.12051 0.09139 0.00860 0.02694 48 4XX 0.01131 -0.00101 0.00433 -0.01943 -0.00358 49 4YY -0.00240 0.00049 -0.00050 0.01367 -0.00056 50 4ZZ 0.00034 0.00071 -0.00139 -0.00221 0.00080 51 4XY -0.00067 -0.00298 -0.00288 0.00196 0.01551 52 4XZ 0.00097 0.00662 -0.01550 -0.00068 -0.00262 53 4YZ -0.00059 0.00107 -0.00429 0.00382 -0.00176 54 8 O 1S -0.01415 -0.00272 -0.00569 0.02757 0.00241 55 2S 0.03651 0.00646 0.01263 -0.05546 -0.00663 56 2PX -0.18381 0.01454 -0.01282 0.07563 0.00740 57 2PY -0.04718 0.02311 -0.08349 0.24976 -0.00349 58 2PZ -0.04425 -0.19238 0.15870 0.05644 0.04796 59 3S 0.01705 0.00846 0.01658 -0.11002 -0.00418 60 3PX -0.10473 0.00804 -0.00758 0.04177 0.00556 61 3PY -0.03630 0.01243 -0.05014 0.14251 -0.00226 62 3PZ -0.02645 -0.10864 0.09427 0.03205 0.02979 63 4XX -0.00071 0.00042 0.00059 -0.00184 0.00044 64 4YY -0.00067 0.00408 -0.00666 0.01518 -0.00204 65 4ZZ 0.00114 -0.00474 0.00433 -0.00022 0.00094 66 4XY -0.01322 0.00115 -0.00170 0.00380 0.00189 67 4XZ -0.00298 -0.00188 0.00051 0.00072 0.00056 68 4YZ -0.00332 -0.01424 0.01071 0.00416 0.00283 69 9 O 1S 0.03048 -0.00595 -0.00226 -0.04144 0.02700 70 2S -0.06481 0.01287 0.00556 0.08431 -0.05926 71 2PX 0.05712 0.01459 0.03532 0.06514 -0.12596 72 2PY -0.22529 0.07781 -0.08247 0.26965 -0.07270 73 2PZ -0.08806 -0.23229 0.24191 0.07009 0.06567 74 3S -0.11639 0.02646 0.01575 0.18978 -0.13147 75 3PX 0.04286 0.00797 0.02301 0.02859 -0.07525 76 3PY -0.13304 0.04917 -0.05555 0.16652 -0.04436 77 3PZ -0.05455 -0.15243 0.16503 0.04409 0.04732 78 4XX -0.00779 0.00008 -0.00240 -0.00425 0.00817 79 4YY 0.01614 -0.00765 0.00655 -0.01590 0.00605 80 4ZZ 0.00054 0.00543 -0.00547 -0.00080 -0.00135 81 4XY -0.00044 -0.00045 -0.00167 -0.00687 0.00744 82 4XZ -0.00067 -0.00301 0.00028 -0.00145 0.00145 83 4YZ 0.00675 0.01360 -0.01388 -0.00470 -0.00320 84 10 H 1S 0.01744 -0.01109 -0.01097 -0.09397 0.07370 85 2S 0.00854 -0.00665 -0.00986 -0.06557 0.05993 86 11 C 1S 0.03067 -0.00067 0.00659 0.00189 -0.01655 87 2S -0.06735 0.00253 -0.01585 -0.00357 0.03856 88 2PX 0.24094 0.01822 0.02334 -0.04129 -0.07310 89 2PY -0.06822 0.05329 0.00301 -0.19497 -0.01358 90 2PZ -0.03102 0.23808 0.17105 0.03242 0.04237 91 3S -0.10587 -0.00699 -0.01281 -0.01172 0.04187 92 3PX 0.11506 0.01248 0.00643 0.04159 -0.00603 93 3PY 0.05944 0.02300 0.03330 0.01968 -0.01059 94 3PZ -0.03460 0.12053 0.09138 -0.00860 0.02695 95 4XX 0.01131 0.00101 0.00433 0.01943 -0.00358 96 4YY -0.00240 -0.00049 -0.00050 -0.01367 -0.00056 97 4ZZ 0.00034 -0.00071 -0.00138 0.00221 0.00080 98 4XY -0.00067 0.00298 -0.00288 -0.00196 0.01551 99 4XZ -0.00097 0.00662 0.01550 -0.00068 0.00262 100 4YZ 0.00059 0.00107 0.00429 0.00382 0.00176 101 12 O 1S -0.01415 0.00273 -0.00569 -0.02757 0.00241 102 2S 0.03651 -0.00647 0.01264 0.05546 -0.00663 103 2PX 0.18382 0.01448 0.01282 0.07563 -0.00740 104 2PY 0.04719 0.02309 0.08352 0.24976 0.00350 105 2PZ -0.04419 0.19240 0.15869 -0.05644 0.04798 106 3S 0.01705 -0.00847 0.01660 0.11002 -0.00418 107 3PX 0.10473 0.00800 0.00757 0.04177 -0.00556 108 3PY 0.03631 0.01242 0.05016 0.14251 0.00227 109 3PZ -0.02642 0.10865 0.09426 -0.03205 0.02980 110 4XX -0.00071 -0.00042 0.00059 0.00184 0.00044 111 4YY -0.00067 -0.00408 -0.00666 -0.01518 -0.00204 112 4ZZ 0.00114 0.00474 0.00433 0.00022 0.00094 113 4XY -0.01323 -0.00114 -0.00170 -0.00380 0.00189 114 4XZ 0.00298 -0.00189 -0.00051 0.00072 -0.00056 115 4YZ 0.00331 -0.01424 -0.01071 0.00416 -0.00284 116 13 O 1S 0.03048 0.00594 -0.00225 0.04144 0.02700 117 2S -0.06481 -0.01285 0.00556 -0.08431 -0.05926 118 2PX -0.05712 0.01458 -0.03534 0.06514 0.12595 119 2PY 0.22530 0.07776 0.08249 0.26964 0.07271 120 2PZ -0.08800 0.23232 0.24189 -0.07011 0.06572 121 3S -0.11640 -0.02642 0.01574 -0.18978 -0.13147 122 3PX -0.04286 0.00796 -0.02302 0.02859 0.07524 123 3PY 0.13305 0.04914 0.05557 0.16651 0.04437 124 3PZ -0.05452 0.15246 0.16501 -0.04410 0.04735 125 4XX -0.00779 -0.00008 -0.00240 0.00425 0.00816 126 4YY 0.01614 0.00764 0.00655 0.01590 0.00605 127 4ZZ 0.00054 -0.00543 -0.00547 0.00080 -0.00135 128 4XY -0.00044 0.00045 -0.00167 0.00687 0.00744 129 4XZ 0.00067 -0.00301 -0.00028 -0.00145 -0.00145 130 4YZ -0.00675 0.01360 0.01388 -0.00470 0.00320 131 14 H 1S 0.01744 0.01108 -0.01097 0.09397 0.07369 132 2S 0.00854 0.00664 -0.00986 0.06557 0.05992 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.38433 -0.36385 -0.32541 -0.32381 -0.28699 1 1 H 1S 0.05673 0.17570 0.00063 0.01747 0.03642 2 2S 0.06130 0.15959 -0.03667 0.03106 0.05390 3 2 C 1S 0.00098 0.00012 -0.00044 -0.00133 0.02154 4 2S -0.00648 -0.00039 0.00400 0.00267 -0.04105 5 2PX 0.12575 -0.00838 0.00025 0.00056 0.10306 6 2PY 0.15909 -0.00595 0.00148 -0.01103 0.08486 7 2PZ -0.02260 0.29379 0.00853 0.02879 0.02354 8 3S -0.02116 -0.00472 -0.01099 0.00831 -0.16777 9 3PX 0.05890 0.00152 -0.01800 -0.02081 0.13607 10 3PY 0.07420 -0.00213 0.00625 -0.02892 0.07755 11 3PZ -0.02020 0.16473 0.02841 0.00107 0.01724 12 4XX -0.01493 -0.00079 -0.00005 0.00039 -0.00574 13 4YY 0.00928 -0.00073 0.00089 -0.00110 0.00673 14 4ZZ 0.00883 0.00177 -0.00005 0.00042 0.00450 15 4XY -0.00403 -0.00157 0.00038 -0.00046 0.00083 16 4XZ -0.00173 -0.00309 -0.00177 0.00114 -0.00068 17 4YZ -0.00176 0.02618 -0.00256 0.00341 0.00068 18 3 H 1S 0.09097 -0.16894 0.00425 -0.02137 0.02625 19 2S 0.07003 -0.15064 0.04009 -0.01862 0.06047 20 4 C 1S 0.00098 -0.00012 0.00044 -0.00133 0.02154 21 2S -0.00648 0.00039 -0.00400 0.00267 -0.04105 22 2PX -0.12575 -0.00839 0.00025 -0.00055 -0.10306 23 2PY -0.15908 -0.00591 0.00149 0.01103 -0.08487 24 2PZ -0.02261 -0.29378 -0.00853 0.02880 0.02352 25 3S -0.02116 0.00471 0.01100 0.00833 -0.16777 26 3PX -0.05890 0.00152 -0.01799 0.02079 -0.13608 27 3PY -0.07419 -0.00211 0.00627 0.02893 -0.07755 28 3PZ -0.02021 -0.16473 -0.02841 0.00109 0.01722 29 4XX -0.01493 0.00079 0.00005 0.00039 -0.00574 30 4YY 0.00928 0.00072 -0.00089 -0.00110 0.00673 31 4ZZ 0.00883 -0.00176 0.00005 0.00041 0.00450 32 4XY -0.00403 0.00157 -0.00038 -0.00046 0.00083 33 4XZ 0.00173 -0.00309 -0.00177 -0.00114 0.00068 34 4YZ 0.00176 0.02618 -0.00256 -0.00341 -0.00068 35 5 H 1S 0.05673 -0.17570 -0.00064 0.01747 0.03642 36 2S 0.06131 -0.15958 0.03667 0.03106 0.05391 37 6 H 1S 0.09097 0.16895 -0.00425 -0.02138 0.02625 38 2S 0.07003 0.15064 -0.04009 -0.01862 0.06046 39 7 C 1S 0.01903 0.00053 0.00066 0.00032 0.01151 40 2S -0.04387 -0.00087 0.00005 0.00127 -0.03152 41 2PX -0.14656 -0.01257 -0.00179 0.00117 -0.05985 42 2PY -0.18739 -0.00211 -0.01940 0.01881 -0.02420 43 2PZ -0.02503 -0.05249 0.08683 -0.09183 -0.00867 44 3S -0.06995 -0.00601 -0.00843 -0.02341 0.01098 45 3PX -0.03706 0.00574 -0.00790 -0.01432 0.08038 46 3PY 0.00727 0.00397 -0.01141 0.00393 -0.01797 47 3PZ 0.00984 -0.04368 0.04333 -0.04433 -0.00448 48 4XX -0.01465 -0.00113 0.00009 -0.00005 -0.00583 49 4YY 0.01401 -0.00130 0.00954 -0.00984 0.00910 50 4ZZ -0.00153 0.00179 -0.00881 0.00979 -0.00182 51 4XY 0.00288 -0.00155 -0.00074 0.00199 -0.03344 52 4XZ -0.00189 0.01270 0.00724 -0.00512 -0.00610 53 4YZ 0.00297 0.00816 -0.02549 0.02604 0.00380 54 8 O 1S 0.02256 0.00294 -0.00004 -0.00036 0.00071 55 2S -0.04522 -0.00682 0.00037 0.00040 -0.00037 56 2PX -0.01049 0.00786 -0.00931 -0.01108 0.39553 57 2PY 0.23628 0.04278 -0.05543 0.06399 -0.06483 58 2PZ 0.06500 -0.11066 0.30223 -0.31566 -0.02851 59 3S -0.09071 -0.01167 -0.00097 0.00241 -0.00603 60 3PX -0.00357 0.00432 -0.00491 -0.00487 0.27056 61 3PY 0.13570 0.02754 -0.03940 0.04568 -0.04759 62 3PZ 0.03840 -0.07387 0.21134 -0.22239 -0.02132 63 4XX -0.00244 0.00001 -0.00012 -0.00037 0.00525 64 4YY 0.01354 0.00306 -0.00523 0.00575 -0.00410 65 4ZZ -0.00003 -0.00273 0.00552 -0.00598 -0.00007 66 4XY -0.00198 0.00011 -0.00105 0.00064 0.01367 67 4XZ -0.00032 -0.00102 0.00388 -0.00390 0.00269 68 4YZ 0.00447 -0.00572 0.01526 -0.01610 -0.00190 69 9 O 1S -0.03191 0.00136 0.00004 -0.00017 -0.00937 70 2S 0.06704 -0.00564 0.00031 -0.00002 0.01819 71 2PX 0.07764 -0.00339 0.00167 -0.00354 0.06798 72 2PY 0.19663 0.02298 0.07385 -0.05997 -0.16571 73 2PZ 0.07343 -0.13501 -0.33249 0.31794 -0.02846 74 3S 0.13940 0.00247 -0.00181 0.00120 0.09712 75 3PX 0.03680 0.00172 0.00068 -0.00060 0.04377 76 3PY 0.12926 0.01351 0.05716 -0.04580 -0.13287 77 3PZ 0.04948 -0.09331 -0.25519 0.24432 -0.02332 78 4XX -0.00651 -0.00070 0.00017 0.00024 -0.00889 79 4YY -0.00920 -0.00290 -0.00489 0.00392 0.00521 80 4ZZ -0.00016 0.00169 0.00509 -0.00449 -0.00397 81 4XY -0.00585 -0.00009 -0.00058 0.00039 -0.00009 82 4XZ -0.00139 0.00164 0.00262 -0.00255 -0.00008 83 4YZ -0.00434 0.00782 0.01252 -0.01172 0.00225 84 10 H 1S -0.08686 0.00287 -0.00049 -0.00049 -0.00300 85 2S -0.06574 0.00358 -0.00040 0.00008 -0.05801 86 11 C 1S 0.01903 -0.00053 -0.00066 0.00032 0.01151 87 2S -0.04387 0.00086 -0.00005 0.00127 -0.03152 88 2PX 0.14656 -0.01257 -0.00178 -0.00117 0.05985 89 2PY 0.18739 -0.00211 -0.01940 -0.01881 0.02420 90 2PZ -0.02503 0.05248 -0.08683 -0.09183 -0.00867 91 3S -0.06996 0.00602 0.00841 -0.02341 0.01098 92 3PX 0.03706 0.00574 -0.00789 0.01432 -0.08038 93 3PY -0.00727 0.00396 -0.01140 -0.00393 0.01797 94 3PZ 0.00984 0.04368 -0.04333 -0.04433 -0.00448 95 4XX -0.01465 0.00113 -0.00009 -0.00005 -0.00583 96 4YY 0.01401 0.00130 -0.00954 -0.00984 0.00910 97 4ZZ -0.00153 -0.00179 0.00881 0.00979 -0.00181 98 4XY 0.00288 0.00155 0.00074 0.00199 -0.03344 99 4XZ 0.00189 0.01270 0.00724 0.00512 0.00610 100 4YZ -0.00297 0.00816 -0.02549 -0.02604 -0.00380 101 12 O 1S 0.02256 -0.00295 0.00004 -0.00036 0.00071 102 2S -0.04523 0.00683 -0.00037 0.00040 -0.00037 103 2PX 0.01049 0.00786 -0.00929 0.01110 -0.39553 104 2PY -0.23628 0.04278 -0.05543 -0.06398 0.06482 105 2PZ 0.06500 0.11064 -0.30223 -0.31566 -0.02854 106 3S -0.09071 0.01168 0.00096 0.00241 -0.00603 107 3PX 0.00357 0.00432 -0.00489 0.00488 -0.27056 108 3PY -0.13570 0.02754 -0.03940 -0.04568 0.04758 109 3PZ 0.03840 0.07386 -0.21134 -0.22239 -0.02134 110 4XX -0.00244 -0.00001 0.00012 -0.00037 0.00525 111 4YY 0.01354 -0.00306 0.00523 0.00575 -0.00410 112 4ZZ -0.00003 0.00273 -0.00552 -0.00598 -0.00008 113 4XY -0.00198 -0.00011 0.00105 0.00064 0.01367 114 4XZ 0.00032 -0.00102 0.00388 0.00390 -0.00269 115 4YZ -0.00447 -0.00571 0.01526 0.01610 0.00190 116 13 O 1S -0.03191 -0.00136 -0.00004 -0.00017 -0.00937 117 2S 0.06704 0.00565 -0.00031 -0.00002 0.01819 118 2PX -0.07765 -0.00341 0.00166 0.00353 -0.06798 119 2PY -0.19663 0.02297 0.07386 0.05998 0.16571 120 2PZ 0.07343 0.13502 0.33249 0.31793 -0.02846 121 3S 0.13940 -0.00245 0.00182 0.00120 0.09712 122 3PX -0.03680 0.00171 0.00067 0.00059 -0.04377 123 3PY -0.12926 0.01350 0.05716 0.04581 0.13287 124 3PZ 0.04947 0.09331 0.25519 0.24431 -0.02332 125 4XX -0.00651 0.00070 -0.00017 0.00024 -0.00889 126 4YY -0.00920 0.00290 0.00489 0.00392 0.00521 127 4ZZ -0.00016 -0.00169 -0.00509 -0.00449 -0.00397 128 4XY -0.00585 0.00009 0.00058 0.00039 -0.00009 129 4XZ 0.00139 0.00164 0.00262 0.00255 0.00008 130 4YZ 0.00434 0.00782 0.01252 0.01172 -0.00225 131 14 H 1S -0.08686 -0.00288 0.00049 -0.00049 -0.00300 132 2S -0.06574 -0.00359 0.00040 0.00008 -0.05801 31 32 33 34 35 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.27866 -0.00033 0.00977 0.06874 0.07464 1 1 H 1S 0.03160 0.06763 -0.06742 0.01857 -0.00320 2 2S 0.02396 0.27177 -0.19473 -0.02037 0.29233 3 2 C 1S 0.00989 0.00553 0.00549 -0.03751 0.03563 4 2S -0.01764 -0.00519 -0.01037 0.04840 -0.05137 5 2PX 0.11034 -0.01742 -0.00541 -0.01792 0.08369 6 2PY 0.09489 0.00820 0.01131 -0.06670 -0.04541 7 2PZ -0.00032 -0.00835 0.00091 0.00072 -0.00419 8 3S -0.08359 -0.07083 -0.05573 0.53569 -0.47500 9 3PX 0.04386 -0.02357 -0.00585 0.09204 0.05918 10 3PY 0.07027 0.04002 -0.01302 -0.22491 -0.13779 11 3PZ -0.01457 -0.21519 0.09433 -0.01389 -0.01119 12 4XX -0.00222 0.00259 0.00020 -0.01039 0.00346 13 4YY 0.00072 -0.00265 0.00333 0.00301 0.00069 14 4ZZ 0.00405 0.00184 -0.00260 0.00206 0.00245 15 4XY -0.00099 -0.00425 0.00513 0.00759 -0.00368 16 4XZ 0.00041 0.02099 -0.01846 0.00164 -0.00035 17 4YZ 0.00014 0.01745 -0.01438 0.00152 0.00025 18 3 H 1S 0.03431 -0.08274 0.08000 0.00865 -0.00566 19 2S -0.00223 -0.28158 0.26646 -0.04013 0.25468 20 4 C 1S -0.00989 -0.00552 0.00548 0.03751 0.03562 21 2S 0.01764 0.00518 -0.01036 -0.04840 -0.05137 22 2PX 0.11034 -0.01741 0.00539 -0.01793 -0.08369 23 2PY 0.09489 0.00819 -0.01130 -0.06670 0.04542 24 2PZ 0.00032 0.00835 0.00091 -0.00073 -0.00418 25 3S 0.08359 0.07074 -0.05565 -0.53576 -0.47495 26 3PX 0.04386 -0.02358 0.00581 0.09203 -0.05919 27 3PY 0.07026 0.04000 0.01305 -0.22489 0.13781 28 3PZ 0.01457 0.21519 0.09433 0.01387 -0.01115 29 4XX 0.00222 -0.00259 0.00019 0.01039 0.00346 30 4YY -0.00072 0.00264 0.00333 -0.00301 0.00069 31 4ZZ -0.00405 -0.00184 -0.00259 -0.00206 0.00245 32 4XY 0.00099 0.00425 0.00513 -0.00759 -0.00368 33 4XZ 0.00041 0.02099 0.01846 0.00164 0.00035 34 4YZ 0.00014 0.01745 0.01438 0.00152 -0.00025 35 5 H 1S -0.03160 -0.06762 -0.06741 -0.01857 -0.00320 36 2S -0.02397 -0.27171 -0.19471 0.02039 0.29232 37 6 H 1S -0.03430 0.08274 0.08001 -0.00865 -0.00566 38 2S 0.00223 0.28161 0.26647 0.04020 0.25467 39 7 C 1S 0.00782 -0.00119 -0.00282 0.01555 -0.01171 40 2S -0.01695 0.00501 0.00300 -0.01858 -0.00792 41 2PX -0.03794 0.00362 0.00118 0.01770 -0.02938 42 2PY -0.01945 0.07877 -0.07583 -0.05544 0.03303 43 2PZ -0.00120 -0.37183 0.40505 -0.02742 -0.01036 44 3S -0.04945 0.00099 0.03767 -0.20958 0.25184 45 3PX 0.05702 0.00500 0.00121 -0.08044 0.01360 46 3PY -0.03137 0.06286 -0.07698 -0.03434 -0.03102 47 3PZ -0.00482 -0.33068 0.35461 -0.02532 -0.02122 48 4XX -0.00802 0.00025 -0.00110 0.01614 -0.01234 49 4YY 0.00950 0.00525 -0.00469 -0.01144 0.00530 50 4ZZ -0.00185 -0.00493 0.00507 -0.00319 0.00391 51 4XY -0.03214 0.00374 -0.00064 -0.00309 -0.00257 52 4XZ -0.00713 -0.01136 0.01008 -0.00047 -0.00067 53 4YZ 0.00165 -0.01257 0.01204 -0.00208 0.00018 54 8 O 1S -0.00275 0.00136 0.00223 -0.00658 0.01535 55 2S 0.00863 -0.00547 -0.00557 0.01625 -0.03422 56 2PX 0.41529 -0.01091 -0.00975 -0.08473 0.05140 57 2PY -0.07789 -0.05096 0.05436 -0.00419 -0.01184 58 2PZ 0.00028 0.27712 -0.26209 0.00838 0.00854 59 3S 0.00815 -0.00353 -0.01957 0.05034 -0.15190 60 3PX 0.29027 -0.00794 -0.00657 -0.05387 0.03167 61 3PY -0.05347 -0.05332 0.04954 0.02241 -0.07241 62 3PZ 0.00090 0.27794 -0.28005 0.01565 -0.00274 63 4XX 0.00476 0.00005 0.00047 -0.00334 0.00615 64 4YY -0.00410 -0.00011 -0.00245 0.00654 -0.00779 65 4ZZ 0.00075 -0.00205 0.00169 -0.00223 0.00394 66 4XY 0.01582 -0.00016 -0.00113 0.00090 -0.00228 67 4XZ 0.00313 -0.00354 0.00141 0.00005 -0.00063 68 4YZ -0.00025 -0.00256 0.00454 0.00181 -0.00316 69 9 O 1S -0.00810 0.00226 0.00230 -0.06213 0.05587 70 2S 0.01557 -0.00642 -0.00480 0.10410 -0.08817 71 2PX 0.05633 -0.00080 0.00057 -0.16390 0.18503 72 2PY -0.16333 -0.02913 0.04245 -0.11327 0.10969 73 2PZ -0.03399 0.16122 -0.16526 -0.02061 0.02866 74 3S 0.09530 -0.01425 -0.02259 0.69164 -0.66229 75 3PX 0.03595 0.00567 0.00492 -0.28313 0.31127 76 3PY -0.13273 -0.03023 0.04652 -0.20172 0.21244 77 3PZ -0.02771 0.16819 -0.17084 -0.03821 0.05111 78 4XX -0.00714 0.00049 0.00068 -0.02309 0.01823 79 4YY 0.00482 -0.00106 0.00088 -0.01027 0.01006 80 4ZZ -0.00362 0.00035 -0.00046 -0.02241 0.02428 81 4XY 0.00007 0.00298 -0.00364 0.00610 -0.00704 82 4XZ -0.00001 -0.01430 0.01507 0.00091 -0.00191 83 4YZ 0.00204 0.00260 -0.00382 0.00347 -0.00302 84 10 H 1S 0.00299 0.00390 0.00320 -0.12661 0.11189 85 2S -0.05858 0.02541 0.02514 -1.01544 0.99707 86 11 C 1S -0.00782 0.00118 -0.00282 -0.01555 -0.01171 87 2S 0.01695 -0.00502 0.00300 0.01858 -0.00792 88 2PX -0.03795 0.00360 -0.00119 0.01770 0.02938 89 2PY -0.01945 0.07877 0.07583 -0.05543 -0.03303 90 2PZ 0.00119 0.37184 0.40504 0.02744 -0.01038 91 3S 0.04946 -0.00094 0.03765 0.20961 0.25183 92 3PX 0.05702 0.00497 -0.00123 -0.08044 -0.01359 93 3PY -0.03137 0.06285 0.07699 -0.03433 0.03101 94 3PZ 0.00483 0.33069 0.35460 0.02534 -0.02124 95 4XX 0.00802 -0.00025 -0.00110 -0.01614 -0.01233 96 4YY -0.00950 -0.00525 -0.00469 0.01144 0.00530 97 4ZZ 0.00185 0.00493 0.00507 0.00319 0.00391 98 4XY 0.03214 -0.00374 -0.00064 0.00309 -0.00257 99 4XZ -0.00713 -0.01136 -0.01008 -0.00047 0.00067 100 4YZ 0.00165 -0.01257 -0.01204 -0.00208 -0.00018 101 12 O 1S 0.00275 -0.00136 0.00223 0.00659 0.01535 102 2S -0.00863 0.00547 -0.00557 -0.01625 -0.03422 103 2PX 0.41529 -0.01090 0.00977 -0.08473 -0.05140 104 2PY -0.07789 -0.05096 -0.05437 -0.00419 0.01184 105 2PZ -0.00026 -0.27713 -0.26208 -0.00839 0.00855 106 3S -0.00815 0.00352 -0.01958 -0.05036 -0.15189 107 3PX 0.29028 -0.00793 0.00659 -0.05387 -0.03167 108 3PY -0.05347 -0.05332 -0.04954 0.02242 0.07241 109 3PZ -0.00088 -0.27795 -0.28005 -0.01566 -0.00273 110 4XX -0.00476 -0.00005 0.00047 0.00334 0.00615 111 4YY 0.00410 0.00011 -0.00245 -0.00654 -0.00779 112 4ZZ -0.00075 0.00205 0.00169 0.00223 0.00394 113 4XY -0.01582 0.00016 -0.00113 -0.00090 -0.00228 114 4XZ 0.00313 -0.00354 -0.00141 0.00005 0.00063 115 4YZ -0.00025 -0.00256 -0.00454 0.00181 0.00316 116 13 O 1S 0.00810 -0.00226 0.00230 0.06213 0.05586 117 2S -0.01557 0.00642 -0.00479 -0.10411 -0.08816 118 2PX 0.05633 -0.00079 -0.00056 -0.16392 -0.18502 119 2PY -0.16333 -0.02914 -0.04245 -0.11328 -0.10968 120 2PZ 0.03400 -0.16122 -0.16526 0.02061 0.02866 121 3S -0.09531 0.01422 -0.02255 -0.69169 -0.66224 122 3PX 0.03595 0.00568 -0.00491 -0.28314 -0.31125 123 3PY -0.13273 -0.03025 -0.04651 -0.20174 -0.21243 124 3PZ 0.02772 -0.16819 -0.17084 0.03820 0.05110 125 4XX 0.00714 -0.00049 0.00068 0.02309 0.01823 126 4YY -0.00482 0.00106 0.00088 0.01027 0.01006 127 4ZZ 0.00362 -0.00035 -0.00046 0.02241 0.02428 128 4XY -0.00007 -0.00298 -0.00364 -0.00610 -0.00704 129 4XZ -0.00001 -0.01430 -0.01507 0.00091 0.00191 130 4YZ 0.00204 0.00260 0.00382 0.00347 0.00302 131 14 H 1S -0.00299 -0.00390 0.00319 0.12662 0.11188 132 2S 0.05858 -0.02539 0.02511 1.01550 0.99700 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.10199 0.13716 0.14418 0.19680 0.20544 1 1 H 1S -0.04079 0.05653 -0.07323 -0.02849 0.01610 2 2S -1.03221 0.94198 -0.87326 -1.11175 0.49786 3 2 C 1S -0.07871 0.08196 0.01061 -0.00431 -0.04002 4 2S 0.11543 -0.08521 -0.01581 0.01484 0.06130 5 2PX 0.01304 -0.10245 0.00353 -0.22816 -0.17728 6 2PY 0.13162 -0.18201 -0.02687 0.10850 0.00320 7 2PZ 0.04490 0.00228 0.30122 0.22509 -0.23362 8 3S 1.22325 -1.46161 -0.15482 -0.07816 0.49034 9 3PX 0.09148 -0.44424 -0.03619 -0.95084 -0.76317 10 3PY 0.67528 -0.40217 -0.11174 0.55658 0.27415 11 3PZ 0.11105 0.00543 0.76533 0.83167 -0.81055 12 4XX -0.00066 -0.01163 0.00112 -0.00751 -0.02382 13 4YY 0.00424 0.02138 -0.00089 0.00908 0.01671 14 4ZZ -0.01538 0.00939 0.00088 -0.00288 0.00168 15 4XY -0.00978 -0.00516 0.00073 -0.02156 -0.01034 16 4XZ 0.00009 -0.00123 0.01600 -0.00825 0.00434 17 4YZ -0.00229 -0.00117 -0.01753 0.00146 -0.00414 18 3 H 1S -0.02028 0.06506 0.07185 0.00618 0.00419 19 2S -0.78015 1.03434 1.07804 0.48590 -0.94647 20 4 C 1S -0.07871 -0.08196 0.01059 0.00432 0.04002 21 2S 0.11543 0.08522 -0.01579 -0.01485 -0.06129 22 2PX -0.01305 -0.10244 -0.00355 -0.22814 -0.17729 23 2PY -0.13162 -0.18202 0.02673 0.10855 0.00317 24 2PZ 0.04487 -0.00242 0.30124 -0.22506 0.23359 25 3S 1.22324 1.46167 -0.15445 0.07814 -0.49036 26 3PX -0.09150 -0.44424 0.03606 -0.95079 -0.76320 27 3PY -0.67529 -0.40220 0.11141 0.55678 0.27398 28 3PZ 0.11091 -0.00577 0.76540 -0.83153 0.81054 29 4XX -0.00066 0.01163 0.00112 0.00751 0.02382 30 4YY 0.00424 -0.02138 -0.00091 -0.00908 -0.01671 31 4ZZ -0.01538 -0.00939 0.00088 0.00288 -0.00169 32 4XY -0.00978 0.00516 0.00073 0.02156 0.01034 33 4XZ -0.00009 -0.00123 -0.01600 -0.00825 0.00435 34 4YZ 0.00229 -0.00118 0.01753 0.00146 -0.00414 35 5 H 1S -0.04079 -0.05651 -0.07326 0.02849 -0.01610 36 2S -1.03219 -0.94167 -0.87365 1.11177 -0.49780 37 6 H 1S -0.02027 -0.06508 0.07183 -0.00618 -0.00420 38 2S -0.78015 -1.03472 1.07772 -0.48581 0.94636 39 7 C 1S 0.02109 0.02532 -0.01122 0.05351 0.08835 40 2S 0.01920 -0.08418 0.00861 -0.09314 -0.13674 41 2PX -0.01991 -0.03584 -0.01377 -0.11549 -0.06549 42 2PY 0.02194 -0.06377 0.02526 0.00610 -0.12858 43 2PZ 0.00673 -0.01948 -0.07508 -0.10791 0.07235 44 3S -0.46583 -0.19384 0.20792 -0.82080 -1.33208 45 3PX 0.16154 -0.13538 -0.06032 -0.14789 -0.15257 46 3PY 0.09420 -0.05536 0.02710 -0.15527 -0.42419 47 3PZ 0.01557 -0.04093 -0.25682 -0.21963 0.15065 48 4XX 0.00203 0.00735 -0.00362 -0.00178 0.01924 49 4YY 0.01350 -0.00588 -0.00035 0.01810 0.01620 50 4ZZ -0.00618 0.00020 0.00266 -0.00989 -0.01764 51 4XY 0.00470 -0.01431 0.00120 0.01023 0.00248 52 4XZ 0.00264 0.00010 0.00722 0.01322 -0.00930 53 4YZ 0.00372 -0.00119 -0.00380 0.00669 0.00534 54 8 O 1S -0.02123 0.00027 0.00824 -0.01527 -0.01009 55 2S 0.03202 0.01230 -0.01268 0.03619 0.01140 56 2PX 0.08121 0.00538 -0.01398 0.02943 -0.02442 57 2PY 0.04083 -0.01535 -0.01645 0.07971 0.10886 58 2PZ 0.00048 -0.00450 0.06980 0.03153 -0.01143 59 3S 0.29470 -0.04208 -0.10979 0.12382 0.11547 60 3PX 0.05357 0.01195 -0.00549 0.06595 0.01125 61 3PY 0.14743 -0.01256 -0.06843 0.10104 0.14771 62 3PZ 0.02413 0.00134 0.08488 0.08770 -0.05109 63 4XX -0.00708 0.00647 0.00326 0.00035 0.00470 64 4YY 0.00168 0.00542 -0.00068 0.00022 -0.00694 65 4ZZ -0.01136 0.00337 0.00425 -0.00627 -0.01237 66 4XY 0.00120 0.00225 -0.00275 -0.00620 -0.00536 67 4XZ 0.00143 0.00235 -0.00115 0.00481 -0.00531 68 4YZ 0.00289 -0.00022 0.00007 -0.00315 0.00506 69 9 O 1S 0.00933 -0.00391 0.00306 -0.00587 -0.02382 70 2S -0.01784 -0.00206 -0.00392 -0.01181 0.03374 71 2PX 0.08726 0.01418 -0.03021 -0.00442 0.12291 72 2PY 0.02024 -0.05364 0.00738 -0.04750 -0.06270 73 2PZ 0.01550 -0.00467 0.07787 0.05681 -0.06566 74 3S -0.07055 0.04889 -0.04741 0.19343 0.35886 75 3PX 0.15388 0.02150 -0.05386 0.05369 0.27286 76 3PY -0.03053 -0.01658 0.02543 -0.08371 -0.13415 77 3PZ 0.00232 0.00214 0.07869 0.03477 -0.08043 78 4XX 0.00907 -0.01327 0.00066 -0.00177 -0.01065 79 4YY 0.00512 -0.00320 -0.00057 -0.00491 0.00145 80 4ZZ -0.00207 -0.00123 0.00248 -0.01285 -0.01394 81 4XY -0.00412 0.00842 0.00009 0.00763 0.00712 82 4XZ -0.00216 0.00154 -0.00722 -0.00621 0.00608 83 4YZ 0.00045 0.00024 -0.00245 0.00318 0.00150 84 10 H 1S 0.04522 0.00017 -0.01145 0.02041 0.02477 85 2S 0.37745 -0.05450 -0.05962 -0.05399 0.12706 86 11 C 1S 0.02109 -0.02531 -0.01124 -0.05351 -0.08836 87 2S 0.01920 0.08417 0.00865 0.09315 0.13673 88 2PX 0.01991 -0.03584 0.01378 -0.11552 -0.06547 89 2PY -0.02193 -0.06376 -0.02530 0.00611 -0.12860 90 2PZ 0.00676 0.01950 -0.07507 0.10789 -0.07234 91 3S -0.46579 0.19376 0.20814 0.82067 1.33216 92 3PX -0.16154 -0.13540 0.06028 -0.14790 -0.15257 93 3PY -0.09420 -0.05535 -0.02715 -0.15523 -0.42421 94 3PZ 0.01560 0.04103 -0.25680 0.21956 -0.15064 95 4XX 0.00203 -0.00735 -0.00363 0.00178 -0.01925 96 4YY 0.01350 0.00588 -0.00034 -0.01810 -0.01620 97 4ZZ -0.00618 -0.00020 0.00266 0.00989 0.01764 98 4XY 0.00470 0.01431 0.00121 -0.01023 -0.00248 99 4XZ -0.00264 0.00011 -0.00722 0.01322 -0.00930 100 4YZ -0.00372 -0.00119 0.00380 0.00668 0.00534 101 12 O 1S -0.02123 -0.00028 0.00824 0.01528 0.01009 102 2S 0.03202 -0.01229 -0.01268 -0.03620 -0.01140 103 2PX -0.08121 0.00538 0.01397 0.02945 -0.02444 104 2PY -0.04083 -0.01536 0.01644 0.07971 0.10886 105 2PZ 0.00046 0.00447 0.06980 -0.03152 0.01143 106 3S 0.29469 0.04212 -0.10981 -0.12382 -0.11547 107 3PX -0.05357 0.01195 0.00548 0.06597 0.01124 108 3PY -0.14743 -0.01259 0.06844 0.10104 0.14771 109 3PZ 0.02410 -0.00137 0.08488 -0.08768 0.05108 110 4XX -0.00708 -0.00647 0.00325 -0.00035 -0.00470 111 4YY 0.00168 -0.00542 -0.00068 -0.00022 0.00694 112 4ZZ -0.01136 -0.00337 0.00425 0.00627 0.01237 113 4XY 0.00120 -0.00225 -0.00275 0.00620 0.00536 114 4XZ -0.00143 0.00235 0.00115 0.00481 -0.00530 115 4YZ -0.00289 -0.00022 -0.00007 -0.00314 0.00506 116 13 O 1S 0.00933 0.00390 0.00306 0.00587 0.02382 117 2S -0.01785 0.00206 -0.00392 0.01182 -0.03375 118 2PX -0.08726 0.01417 0.03025 -0.00443 0.12292 119 2PY -0.02025 -0.05363 -0.00742 -0.04748 -0.06270 120 2PZ 0.01549 0.00464 0.07787 -0.05681 0.06565 121 3S -0.07057 -0.04887 -0.04745 -0.19337 -0.35888 122 3PX -0.15388 0.02148 0.05393 0.05366 0.27288 123 3PY 0.03051 -0.01657 -0.02546 -0.08368 -0.13416 124 3PZ 0.00231 -0.00216 0.07869 -0.03476 0.08044 125 4XX 0.00907 0.01327 0.00067 0.00176 0.01065 126 4YY 0.00512 0.00320 -0.00057 0.00491 -0.00145 127 4ZZ -0.00207 0.00123 0.00248 0.01285 0.01394 128 4XY -0.00412 -0.00842 0.00009 -0.00763 -0.00712 129 4XZ 0.00216 0.00154 0.00722 -0.00621 0.00608 130 4YZ -0.00045 0.00024 0.00245 0.00318 0.00150 131 14 H 1S 0.04523 -0.00017 -0.01146 -0.02040 -0.02477 132 2S 0.37747 0.05452 -0.05967 0.05400 -0.12707 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.21816 0.24525 0.28337 0.28884 0.37480 1 1 H 1S -0.04445 -0.02074 -0.04959 -0.00046 0.00035 2 2S 0.36150 -0.29223 0.12599 0.13919 0.34057 3 2 C 1S 0.08719 0.02940 0.04098 -0.03474 -0.06615 4 2S -0.12265 -0.03312 -0.01549 0.06729 0.09548 5 2PX -0.13756 0.17783 -0.05222 0.02427 -0.11698 6 2PY 0.23821 0.17316 -0.00272 -0.02824 -0.16682 7 2PZ -0.10732 -0.02243 0.00401 -0.02642 -0.03717 8 3S -1.35360 -0.28557 -0.99138 0.40453 1.38750 9 3PX -0.50677 0.86244 0.62724 -0.46987 0.73073 10 3PY 0.72410 0.78357 0.09364 -0.54261 -1.44083 11 3PZ -0.41245 0.01145 0.05261 -0.10870 -0.21216 12 4XX 0.03376 0.00277 0.03974 -0.00530 0.00659 13 4YY -0.00543 0.01392 -0.00026 -0.01633 -0.02001 14 4ZZ -0.01666 -0.00991 -0.01803 0.01407 0.01789 15 4XY -0.02232 0.02021 0.00357 -0.03385 -0.01502 16 4XZ 0.00190 0.00339 0.00077 -0.00446 -0.00825 17 4YZ -0.00401 -0.00036 0.00301 -0.00341 -0.01019 18 3 H 1S -0.05308 -0.01801 -0.04432 -0.00363 0.04089 19 2S -0.39975 -0.49846 0.15170 0.03325 0.05836 20 4 C 1S -0.08719 0.02939 -0.04098 -0.03474 0.06615 21 2S 0.12266 -0.03311 0.01549 0.06728 -0.09548 22 2PX -0.13756 -0.17785 -0.05222 -0.02427 -0.11697 23 2PY 0.23821 -0.17315 -0.00271 0.02823 -0.16682 24 2PZ 0.10740 -0.02246 -0.00402 -0.02645 0.03717 25 3S 1.35363 -0.28547 0.99133 0.40450 -1.38740 26 3PX -0.50669 -0.86247 0.62721 0.46992 0.73082 27 3PY 0.72412 -0.78352 0.09363 0.54257 -1.44083 28 3PZ 0.41265 0.01131 -0.05260 -0.10882 0.21199 29 4XX -0.03376 0.00277 -0.03974 -0.00530 -0.00660 30 4YY 0.00543 0.01392 0.00026 -0.01633 0.02002 31 4ZZ 0.01666 -0.00991 0.01803 0.01407 -0.01789 32 4XY 0.02231 0.02021 -0.00357 -0.03385 0.01502 33 4XZ 0.00190 -0.00339 0.00077 0.00445 -0.00825 34 4YZ -0.00402 0.00037 0.00301 0.00341 -0.01019 35 5 H 1S 0.04446 -0.02072 0.04959 -0.00047 -0.00032 36 2S -0.36157 -0.29219 -0.12597 0.13935 -0.34064 37 6 H 1S 0.05308 -0.01801 0.04432 -0.00363 -0.04091 38 2S 0.39987 -0.49849 -0.15171 0.03310 -0.05830 39 7 C 1S -0.05587 -0.09903 0.01711 -0.03014 0.01668 40 2S 0.10450 0.12177 0.11552 0.01702 0.04787 41 2PX -0.06390 0.00164 0.32572 -0.40700 -0.38688 42 2PY 0.14508 0.08819 0.10173 0.10543 0.18484 43 2PZ 0.10037 -0.01482 0.03138 0.04526 -0.01488 44 3S 0.66148 2.10640 -0.85680 0.19026 -0.88859 45 3PX -0.11772 0.18465 1.17400 -1.06116 -0.61751 46 3PY 0.32578 -0.25183 0.97219 0.59048 1.61701 47 3PZ 0.21263 -0.02373 0.18041 0.12146 0.34492 48 4XX -0.02359 -0.00286 -0.00185 -0.01537 0.01653 49 4YY 0.00803 -0.01237 0.01822 -0.01465 -0.01679 50 4ZZ 0.00931 0.01733 -0.01213 0.01525 -0.00128 51 4XY 0.02191 -0.00076 0.00408 0.01425 0.01913 52 4XZ -0.00276 0.00250 -0.00044 -0.00105 0.00646 53 4YZ -0.00331 -0.00838 0.00758 -0.00697 -0.00144 54 8 O 1S -0.00245 0.05257 -0.06917 -0.00514 -0.05641 55 2S 0.00089 -0.09004 0.09739 0.01077 0.03676 56 2PX 0.02414 -0.06342 -0.04312 0.18711 0.12308 57 2PY -0.00326 -0.11883 0.10420 -0.06819 0.01216 58 2PZ -0.02536 -0.04122 0.02450 -0.00870 0.00761 59 3S 0.06804 -0.81438 1.25943 0.15866 1.36560 60 3PX 0.06959 -0.11671 -0.13115 0.33308 0.35472 61 3PY -0.00057 -0.39822 0.57153 -0.03991 0.45497 62 3PZ -0.05386 -0.08436 0.11636 -0.01213 0.09480 63 4XX -0.00687 0.01625 -0.02887 -0.01448 -0.03886 64 4YY -0.00206 -0.00574 0.00570 0.01178 0.00755 65 4ZZ 0.00417 0.02148 -0.03274 0.00821 -0.04031 66 4XY -0.00272 -0.00804 0.01328 -0.00536 -0.01025 67 4XZ -0.00304 0.00185 0.00193 -0.00333 -0.00202 68 4YZ 0.00151 -0.00934 0.00999 0.00257 0.00761 69 9 O 1S 0.03193 0.02340 -0.02287 0.05443 0.03747 70 2S -0.09701 -0.04587 0.03712 -0.10607 -0.04597 71 2PX -0.24237 -0.13267 0.07344 -0.19039 -0.06429 72 2PY 0.04076 0.11554 -0.11742 0.12210 0.08728 73 2PZ -0.02271 0.02749 -0.02457 0.01297 0.00530 74 3S -0.25338 -0.26335 0.33557 -0.78483 -0.76664 75 3PX -0.39409 -0.24663 0.11749 -0.44776 -0.36116 76 3PY 0.11762 0.20893 -0.35937 0.35296 0.17693 77 3PZ -0.01252 0.03758 -0.06984 0.06751 0.03477 78 4XX 0.01036 0.00233 0.01883 0.00356 0.00997 79 4YY -0.01124 -0.00270 -0.00843 0.01020 0.02294 80 4ZZ -0.00898 0.01268 -0.02268 0.01418 0.01002 81 4XY 0.00371 -0.01074 0.00253 -0.00655 -0.01916 82 4XZ 0.00330 -0.00386 0.00160 0.00058 -0.00262 83 4YZ -0.00297 -0.00251 0.00316 -0.00190 0.00700 84 10 H 1S 0.00105 -0.06070 0.07980 -0.03595 -0.03650 85 2S -0.40045 -0.14075 0.19597 -0.26446 -0.00440 86 11 C 1S 0.05587 -0.09903 -0.01710 -0.03015 -0.01667 87 2S -0.10450 0.12176 -0.11553 0.01702 -0.04789 88 2PX -0.06387 -0.00164 0.32570 0.40702 -0.38689 89 2PY 0.14506 -0.08817 0.10174 -0.10542 0.18486 90 2PZ -0.10040 -0.01483 -0.03138 0.04531 0.01489 91 3S -0.66158 2.10641 0.85675 0.19035 0.88856 92 3PX -0.11766 -0.18464 1.17393 1.06123 -0.61746 93 3PY 0.32573 0.25189 0.97221 -0.59039 1.61713 94 3PZ -0.21270 -0.02374 -0.18036 0.12155 -0.34496 95 4XX 0.02358 -0.00286 0.00185 -0.01537 -0.01653 96 4YY -0.00803 -0.01237 -0.01822 -0.01465 0.01679 97 4ZZ -0.00931 0.01733 0.01212 0.01525 0.00128 98 4XY -0.02191 -0.00076 -0.00408 0.01425 -0.01913 99 4XZ -0.00276 -0.00251 -0.00044 0.00106 0.00646 100 4YZ -0.00331 0.00838 0.00758 0.00697 -0.00144 101 12 O 1S 0.00244 0.05257 0.06917 -0.00514 0.05641 102 2S -0.00088 -0.09004 -0.09739 0.01076 -0.03677 103 2PX 0.02412 0.06343 -0.04312 -0.18711 0.12308 104 2PY -0.00326 0.11883 0.10419 0.06819 0.01216 105 2PZ 0.02539 -0.04123 -0.02451 -0.00870 -0.00761 106 3S -0.06799 -0.81443 -1.25941 0.15856 -1.36569 107 3PX 0.06956 0.11672 -0.13114 -0.33308 0.35472 108 3PY -0.00058 0.39824 0.57151 0.03995 0.45501 109 3PZ 0.05389 -0.08436 -0.11637 -0.01217 -0.09481 110 4XX 0.00687 0.01625 0.02887 -0.01448 0.03886 111 4YY 0.00206 -0.00574 -0.00570 0.01178 -0.00755 112 4ZZ -0.00417 0.02148 0.03274 0.00822 0.04032 113 4XY 0.00272 -0.00803 -0.01328 -0.00536 0.01025 114 4XZ -0.00303 -0.00185 0.00193 0.00333 -0.00202 115 4YZ 0.00151 0.00934 0.00999 -0.00257 0.00761 116 13 O 1S -0.03193 0.02340 0.02287 0.05443 -0.03748 117 2S 0.09700 -0.04586 -0.03712 -0.10607 0.04598 118 2PX -0.24237 0.13265 0.07342 0.19041 -0.06430 119 2PY 0.04076 -0.11553 -0.11741 -0.12211 0.08728 120 2PZ 0.02271 0.02751 0.02458 0.01296 -0.00530 121 3S 0.25336 -0.26335 -0.33553 -0.78485 0.76667 122 3PX -0.39408 0.24661 0.11746 0.44778 -0.36119 123 3PY 0.11761 -0.20893 -0.35935 -0.35298 0.17692 124 3PZ 0.01251 0.03759 0.06984 0.06753 -0.03480 125 4XX -0.01036 0.00233 -0.01883 0.00356 -0.00997 126 4YY 0.01123 -0.00270 0.00843 0.01020 -0.02293 127 4ZZ 0.00898 0.01269 0.02268 0.01418 -0.01002 128 4XY -0.00371 -0.01074 -0.00252 -0.00655 0.01917 129 4XZ 0.00329 0.00386 0.00160 -0.00058 -0.00261 130 4YZ -0.00297 0.00251 0.00316 0.00190 0.00701 131 14 H 1S -0.00105 -0.06071 -0.07980 -0.03595 0.03649 132 2S 0.40044 -0.14072 -0.19595 -0.26449 0.00441 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.40233 0.51450 0.52589 0.53674 0.54868 1 1 H 1S -0.06503 0.30500 -0.04258 -0.08092 -0.11232 2 2S 0.17846 0.06290 0.13506 -0.20880 -0.06633 3 2 C 1S 0.05015 0.00986 0.00167 0.00146 0.00585 4 2S -0.00338 -0.05305 -0.05776 0.09403 -0.09140 5 2PX 0.23694 0.16870 0.10129 -0.10992 0.45372 6 2PY -0.05272 0.09272 0.08785 -0.58393 -0.06573 7 2PZ -0.03975 0.23620 -0.09116 0.03853 -0.02714 8 3S -1.64761 -0.08054 0.33790 0.54848 0.73418 9 3PX 1.13568 -0.09508 -0.10741 0.04672 -0.68668 10 3PY 0.34612 -0.16221 -0.30407 1.32281 0.11357 11 3PZ 0.05960 -0.39109 -0.13310 -0.08208 0.03924 12 4XX 0.01949 -0.00280 0.01142 0.05909 0.01647 13 4YY 0.01000 -0.00323 -0.01183 0.04064 0.02988 14 4ZZ -0.01610 0.00383 -0.00123 -0.05960 -0.04097 15 4XY -0.00816 0.00132 0.00316 -0.04208 -0.02941 16 4XZ 0.00348 -0.02097 -0.01161 -0.00783 0.00830 17 4YZ -0.01379 0.06902 -0.01699 0.02480 -0.01054 18 3 H 1S 0.04140 -0.23899 0.06644 -0.24275 -0.03141 19 2S 0.11690 0.00449 -0.04877 -0.23319 -0.05012 20 4 C 1S 0.05016 0.00986 -0.00167 0.00146 0.00585 21 2S -0.00339 -0.05303 0.05776 0.09403 -0.09141 22 2PX -0.23696 -0.16864 0.10120 0.10993 -0.45375 23 2PY 0.05271 -0.09273 0.08789 0.58392 0.06572 24 2PZ -0.03976 0.23618 0.09115 0.03862 -0.02714 25 3S -1.64774 -0.08057 -0.33782 0.54845 0.73428 26 3PX -1.13561 0.09499 -0.10728 -0.04674 0.68670 27 3PY -0.34626 0.16223 -0.30419 -1.32278 -0.11347 28 3PZ 0.05946 -0.39105 0.13311 -0.08227 0.03917 29 4XX 0.01949 -0.00280 -0.01141 0.05909 0.01647 30 4YY 0.00999 -0.00321 0.01185 0.04065 0.02987 31 4ZZ -0.01610 0.00381 0.00121 -0.05960 -0.04097 32 4XY -0.00815 0.00131 -0.00317 -0.04208 -0.02941 33 4XZ -0.00348 0.02097 -0.01161 0.00782 -0.00830 34 4YZ 0.01380 -0.06902 -0.01698 -0.02478 0.01056 35 5 H 1S -0.06504 0.30499 0.04253 -0.08092 -0.11233 36 2S 0.17853 0.06289 -0.13508 -0.20883 -0.06629 37 6 H 1S 0.04141 -0.23900 -0.06642 -0.24275 -0.03140 38 2S 0.11681 0.00448 0.04877 -0.23316 -0.05013 39 7 C 1S -0.03940 -0.01868 0.00244 0.02399 -0.01346 40 2S 0.20147 0.09937 -0.09542 0.00354 -0.28482 41 2PX 0.00758 0.05497 0.14620 -0.11869 0.41673 42 2PY 0.32727 -0.05122 0.06554 0.08166 -0.21256 43 2PZ 0.00941 0.49632 -0.65168 0.06910 -0.06342 44 3S 0.10352 -0.23317 -0.01475 0.14314 0.47772 45 3PX 1.18561 0.08974 -0.49035 0.19633 -0.90679 46 3PY 1.87207 0.25170 0.12628 -0.95063 -0.07511 47 3PZ 0.39348 -0.46392 0.91853 -0.15109 0.02434 48 4XX -0.01049 -0.02147 -0.01411 0.04029 -0.06031 49 4YY -0.00019 -0.00726 0.00048 0.02646 0.00084 50 4ZZ 0.00580 0.01585 0.00242 -0.02668 0.00538 51 4XY -0.00010 -0.00928 -0.02182 0.04882 -0.04238 52 4XZ 0.00566 -0.02444 0.00939 0.00846 -0.00824 53 4YZ -0.00276 -0.00127 0.00083 0.01240 -0.00296 54 8 O 1S -0.06744 -0.00462 -0.00219 0.01016 0.01101 55 2S 0.06268 0.00219 -0.01218 -0.04183 0.02208 56 2PX -0.08559 -0.03144 -0.01656 0.00776 0.02733 57 2PY 0.06854 -0.03515 0.02525 0.09879 0.00291 58 2PZ 0.00157 0.06079 -0.07171 -0.00776 -0.00795 59 3S 1.59865 0.17751 0.12997 -0.47900 -0.38544 60 3PX -0.01830 -0.01660 0.08383 -0.01840 0.07062 61 3PY 0.63731 0.08578 0.02997 -0.16995 -0.18463 62 3PZ 0.13315 0.04189 -0.08713 -0.03541 -0.03685 63 4XX -0.03603 -0.00165 0.00230 -0.00490 0.00886 64 4YY 0.00884 -0.00277 0.00410 -0.03919 0.00059 65 4ZZ -0.03991 0.00862 -0.01771 -0.01049 0.02664 66 4XY -0.00096 0.01113 0.01540 -0.03515 0.03682 67 4XZ 0.00336 -0.00284 -0.00318 -0.00484 0.00686 68 4YZ 0.00754 0.03296 -0.04037 -0.00340 -0.00771 69 9 O 1S 0.02658 0.00234 0.00428 -0.00744 0.00339 70 2S -0.07248 -0.01611 0.01746 -0.10186 -0.04625 71 2PX -0.08950 -0.01603 0.01499 -0.09877 -0.02628 72 2PY -0.02423 -0.00627 -0.02468 0.00101 -0.13363 73 2PZ 0.00234 0.03754 -0.10643 0.01784 -0.02527 74 3S -0.28855 0.02647 -0.27705 0.54993 -0.22356 75 3PX -0.34584 -0.01062 -0.06699 0.22548 0.00595 76 3PY -0.11149 -0.03864 0.09220 -0.01302 0.14517 77 3PZ -0.02676 0.04828 -0.06120 -0.02200 0.02010 78 4XX 0.03677 0.00990 -0.00217 -0.01988 -0.02579 79 4YY -0.01368 -0.00231 -0.01211 -0.02389 -0.04777 80 4ZZ -0.01795 -0.01260 0.02543 -0.05694 0.01128 81 4XY -0.01341 -0.00908 0.02803 -0.00203 0.07325 82 4XZ -0.00433 0.01287 -0.01417 -0.00376 0.01331 83 4YZ 0.00424 -0.01944 0.01452 0.00179 -0.01399 84 10 H 1S 0.05973 0.02450 0.03190 0.01676 0.13807 85 2S 0.06519 -0.00120 -0.12077 -0.01249 -0.36453 86 11 C 1S -0.03940 -0.01868 -0.00244 0.02399 -0.01346 87 2S 0.20145 0.09947 0.09544 0.00353 -0.28487 88 2PX -0.00762 -0.05490 0.14615 0.11870 -0.41677 89 2PY -0.32726 0.05117 0.06551 -0.08167 0.21257 90 2PZ 0.00937 0.49636 0.65162 0.06907 -0.06350 91 3S 0.10359 -0.23333 0.01469 0.14314 0.47774 92 3PX -1.18564 -0.08991 -0.49036 -0.19636 0.90696 93 3PY -1.87198 -0.25160 0.12642 0.95058 0.07501 94 3PZ 0.39347 -0.46400 -0.91849 -0.15099 0.02452 95 4XX -0.01050 -0.02146 0.01409 0.04029 -0.06031 96 4YY -0.00018 -0.00726 -0.00047 0.02646 0.00084 97 4ZZ 0.00580 0.01585 -0.00241 -0.02668 0.00538 98 4XY -0.00011 -0.00927 0.02182 0.04882 -0.04239 99 4XZ -0.00566 0.02444 0.00939 -0.00846 0.00824 100 4YZ 0.00276 0.00128 0.00083 -0.01240 0.00296 101 12 O 1S -0.06743 -0.00462 0.00219 0.01015 0.01101 102 2S 0.06268 0.00218 0.01218 -0.04183 0.02208 103 2PX 0.08560 0.03144 -0.01656 -0.00776 -0.02733 104 2PY -0.06854 0.03516 0.02525 -0.09879 -0.00291 105 2PZ 0.00157 0.06080 0.07170 -0.00780 -0.00796 106 3S 1.59856 0.17753 -0.13004 -0.47895 -0.38539 107 3PX 0.01833 0.01662 0.08384 0.01840 -0.07065 108 3PY -0.63728 -0.08581 0.02998 0.16993 0.18462 109 3PZ 0.13314 0.04190 0.08713 -0.03541 -0.03686 110 4XX -0.03602 -0.00165 -0.00230 -0.00490 0.00886 111 4YY 0.00884 -0.00277 -0.00410 -0.03919 0.00059 112 4ZZ -0.03991 0.00861 0.01772 -0.01049 0.02664 113 4XY -0.00095 0.01113 -0.01539 -0.03515 0.03683 114 4XZ -0.00336 0.00284 -0.00318 0.00483 -0.00686 115 4YZ -0.00754 -0.03296 -0.04036 0.00341 0.00771 116 13 O 1S 0.02658 0.00234 -0.00428 -0.00744 0.00339 117 2S -0.07247 -0.01613 -0.01748 -0.10185 -0.04624 118 2PX 0.08949 0.01605 0.01500 0.09876 0.02627 119 2PY 0.02425 0.00623 -0.02468 -0.00101 0.13364 120 2PZ 0.00234 0.03756 0.10642 0.01786 -0.02528 121 3S -0.28851 0.02663 0.27716 0.54990 -0.22367 122 3PX 0.34582 0.01057 -0.06703 -0.22547 -0.00591 123 3PY 0.11150 0.03868 0.09222 0.01301 -0.14521 124 3PZ -0.02675 0.04828 0.06118 -0.02203 0.02009 125 4XX 0.03677 0.00990 0.00217 -0.01988 -0.02579 126 4YY -0.01368 -0.00230 0.01210 -0.02389 -0.04777 127 4ZZ -0.01795 -0.01261 -0.02544 -0.05694 0.01128 128 4XY -0.01341 -0.00910 -0.02803 -0.00203 0.07326 129 4XZ 0.00433 -0.01287 -0.01417 0.00377 -0.01331 130 4YZ -0.00424 0.01943 0.01452 -0.00178 0.01399 131 14 H 1S 0.05974 0.02447 -0.03188 0.01675 0.13807 132 2S 0.06518 -0.00113 0.12076 -0.01248 -0.36458 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.57678 0.61960 0.63937 0.65675 0.65897 1 1 H 1S 0.08157 0.04400 0.19332 0.11399 -0.16983 2 2S -0.19849 0.01341 0.11730 -0.12472 -0.30015 3 2 C 1S 0.02678 -0.01451 -0.00032 0.00776 -0.02884 4 2S 0.01664 0.01600 -0.05598 0.03213 0.24383 5 2PX -0.03335 0.63748 0.08305 -0.00217 0.22580 6 2PY -0.07323 0.05787 0.08045 -0.18458 -0.60315 7 2PZ -0.02020 -0.00432 0.38930 0.07798 -0.00305 8 3S -1.50591 -0.48038 0.27325 -0.51179 -0.60202 9 3PX 0.03159 -0.56456 -0.35787 0.41902 -1.06668 10 3PY 1.14586 -0.18426 -0.22982 0.39038 1.60634 11 3PZ 0.10854 0.01747 -0.80105 -0.14821 0.04840 12 4XX -0.05927 -0.03669 0.00900 -0.03902 0.01524 13 4YY 0.04003 -0.03325 -0.01653 0.03727 -0.00948 14 4ZZ 0.00442 0.04377 0.00548 0.00302 -0.01260 15 4XY -0.00630 0.01031 -0.00374 0.00064 0.06161 16 4XZ 0.00357 -0.00526 -0.01885 0.00139 0.00177 17 4YZ 0.00282 -0.00600 0.06858 0.01707 0.00108 18 3 H 1S 0.07115 0.04555 -0.18540 0.02985 -0.14534 19 2S -0.08606 0.01677 0.02001 -0.11742 -0.26488 20 4 C 1S -0.02678 0.01450 -0.00033 0.00776 0.02884 21 2S -0.01664 -0.01600 -0.05602 0.03218 -0.24383 22 2PX -0.03334 0.63747 -0.08311 0.00213 0.22578 23 2PY -0.07323 0.05786 -0.08055 0.18468 -0.60313 24 2PZ 0.02017 0.00434 0.38929 0.07803 0.00298 25 3S 1.50590 0.48041 0.27366 -0.51185 0.60200 26 3PX 0.03158 -0.56452 0.35795 -0.41883 -1.06664 27 3PY 1.14586 -0.18424 0.23027 -0.39060 1.60632 28 3PZ -0.10838 -0.01751 -0.80101 -0.14836 -0.04821 29 4XX 0.05927 0.03670 0.00902 -0.03901 -0.01524 30 4YY -0.04003 0.03325 -0.01653 0.03727 0.00948 31 4ZZ -0.00442 -0.04378 0.00546 0.00302 0.01261 32 4XY 0.00630 -0.01031 -0.00374 0.00065 -0.06162 33 4XZ 0.00358 -0.00527 0.01885 -0.00139 0.00176 34 4YZ 0.00281 -0.00599 -0.06858 -0.01707 0.00108 35 5 H 1S -0.08156 -0.04401 0.19333 0.11397 0.16986 36 2S 0.19851 -0.01341 0.11738 -0.12474 0.30014 37 6 H 1S -0.07115 -0.04555 -0.18539 0.02982 0.14534 38 2S 0.08603 -0.01675 0.02008 -0.11747 0.26487 39 7 C 1S -0.03233 -0.01283 0.00201 -0.04001 0.02777 40 2S 0.47317 -0.20929 -0.02649 0.40424 -0.01950 41 2PX -0.42478 -0.13968 0.03442 -0.17026 0.05752 42 2PY 0.21575 0.08450 0.21399 -0.53731 0.30431 43 2PZ -0.13983 0.10282 -0.41660 -0.19697 0.00195 44 3S -0.24626 -0.21811 -0.40225 -0.01099 -0.05788 45 3PX 2.03095 0.30310 -0.21497 0.69594 -0.24573 46 3PY -0.96814 0.79404 -0.38060 0.89867 -1.30276 47 3PZ 0.10278 -0.00394 0.85323 0.36825 -0.10931 48 4XX 0.02140 -0.05695 -0.03485 0.09289 0.01524 49 4YY -0.01619 -0.03009 0.01041 -0.10113 0.05230 50 4ZZ 0.02006 0.01338 0.00489 0.03628 -0.02516 51 4XY 0.02466 -0.04185 0.00958 -0.05738 0.03573 52 4XZ 0.00399 -0.00245 -0.01672 -0.01307 0.00933 53 4YZ -0.01043 -0.00898 0.01252 -0.03117 0.01772 54 8 O 1S 0.01089 -0.02370 -0.00547 0.01959 0.00250 55 2S -0.02075 0.00232 0.00284 -0.09236 0.07239 56 2PX -0.07024 -0.21990 -0.00971 -0.10309 0.14803 57 2PY -0.05559 0.05492 0.05367 -0.27259 0.13479 58 2PZ -0.04041 0.02113 -0.05693 -0.08445 0.02011 59 3S -0.21771 0.68148 0.00687 0.48684 -0.74928 60 3PX -0.36400 0.12104 0.03752 -0.06633 -0.06831 61 3PY 0.03359 0.29355 0.07807 0.00036 -0.13004 62 3PZ -0.02547 0.08135 -0.10419 -0.01297 -0.05210 63 4XX -0.01540 -0.00103 0.00453 -0.03357 0.01842 64 4YY 0.03863 -0.00635 -0.01347 0.11697 -0.03624 65 4ZZ -0.00917 -0.01634 -0.00710 -0.04897 0.03804 66 4XY -0.02733 0.00469 0.00558 0.03119 -0.03064 67 4XZ -0.01020 0.00694 -0.02961 0.00253 -0.01056 68 4YZ 0.00023 0.00702 -0.02755 0.03477 -0.02043 69 9 O 1S -0.01277 0.01887 0.00037 -0.00100 0.00209 70 2S -0.03632 -0.11643 -0.01867 -0.04542 -0.10339 71 2PX -0.03307 -0.02698 -0.02999 0.07550 -0.11556 72 2PY 0.11878 -0.09945 0.05939 -0.06942 0.01253 73 2PZ -0.00664 0.01309 -0.18470 -0.04494 0.00636 74 3S 1.00417 -0.08077 0.08760 -0.00701 0.46578 75 3PX 0.22505 -0.19029 0.07301 -0.16641 0.21812 76 3PY -0.33055 0.03921 -0.01121 -0.04409 0.04638 77 3PZ -0.09156 0.01253 0.00213 -0.01353 -0.01550 78 4XX 0.04034 0.01525 0.01474 -0.06318 0.00733 79 4YY 0.01571 -0.04647 -0.01127 0.01053 -0.02560 80 4ZZ -0.06186 -0.02624 -0.01119 -0.00965 -0.05156 81 4XY -0.08369 0.01271 0.00080 -0.00394 0.01809 82 4XZ -0.02395 0.00529 -0.01701 -0.00600 -0.00368 83 4YZ 0.02142 -0.00477 -0.00110 0.00341 0.00405 84 10 H 1S -0.04606 0.14063 0.04958 -0.09610 0.10602 85 2S 0.44345 -0.11715 -0.05826 0.21211 -0.17564 86 11 C 1S 0.03233 0.01283 0.00202 -0.04000 -0.02778 87 2S -0.47313 0.20928 -0.02657 0.40421 0.01962 88 2PX -0.42476 -0.13969 -0.03448 0.17023 0.05756 89 2PY 0.21575 0.08447 -0.21408 0.53725 0.30440 90 2PZ 0.13996 -0.10290 -0.41656 -0.19696 -0.00198 91 3S 0.24617 0.21810 -0.40244 -0.01101 0.05771 92 3PX 2.03088 0.30314 0.21542 -0.69582 -0.24586 93 3PY -0.96807 0.79407 0.38040 -0.89850 -1.30280 94 3PZ -0.10292 0.00408 0.85322 0.36824 0.10930 95 4XX -0.02140 0.05694 -0.03487 0.09289 -0.01523 96 4YY 0.01619 0.03009 0.01042 -0.10112 -0.05232 97 4ZZ -0.02006 -0.01338 0.00489 0.03628 0.02517 98 4XY -0.02466 0.04185 0.00957 -0.05737 -0.03574 99 4XZ 0.00399 -0.00244 0.01672 0.01307 0.00933 100 4YZ -0.01044 -0.00897 -0.01252 0.03116 0.01773 101 12 O 1S -0.01089 0.02370 -0.00548 0.01959 -0.00249 102 2S 0.02075 -0.00232 0.00283 -0.09234 -0.07240 103 2PX -0.07024 -0.21990 0.00974 0.10306 0.14803 104 2PY -0.05558 0.05491 -0.05371 0.27257 0.13485 105 2PZ 0.04043 -0.02115 -0.05691 -0.08446 -0.02011 106 3S 0.21769 -0.68148 0.00707 0.48674 0.74931 107 3PX -0.36399 0.12103 -0.03764 0.06632 -0.06828 108 3PY 0.03359 0.29355 -0.07815 -0.00035 -0.13004 109 3PZ 0.02548 -0.08137 -0.10417 -0.01296 0.05210 110 4XX 0.01540 0.00103 0.00453 -0.03357 -0.01843 111 4YY -0.03864 0.00635 -0.01350 0.11696 0.03626 112 4ZZ 0.00917 0.01634 -0.00711 -0.04896 -0.03805 113 4XY 0.02733 -0.00469 0.00558 0.03118 0.03065 114 4XZ -0.01020 0.00694 0.02961 -0.00253 -0.01056 115 4YZ 0.00023 0.00702 0.02755 -0.03477 -0.02044 116 13 O 1S 0.01277 -0.01887 0.00037 -0.00100 -0.00209 117 2S 0.03632 0.11643 -0.01869 -0.04544 0.10337 118 2PX -0.03306 -0.02698 0.03002 -0.07548 -0.11557 119 2PY 0.11877 -0.09946 -0.05938 0.06942 0.01252 120 2PZ 0.00666 -0.01312 -0.18469 -0.04494 -0.00640 121 3S -1.00409 0.08076 0.08743 -0.00697 -0.46569 122 3PX 0.22502 -0.19029 -0.07297 0.16638 0.21810 123 3PY -0.33052 0.03920 0.01113 0.04407 0.04642 124 3PZ 0.09159 -0.01254 0.00215 -0.01353 0.01554 125 4XX -0.04034 -0.01525 0.01474 -0.06318 -0.00734 126 4YY -0.01571 0.04646 -0.01128 0.01052 0.02561 127 4ZZ 0.06185 0.02624 -0.01119 -0.00966 0.05155 128 4XY 0.08368 -0.01271 0.00081 -0.00393 -0.01809 129 4XZ -0.02396 0.00529 0.01701 0.00600 -0.00369 130 4YZ 0.02143 -0.00477 0.00110 -0.00341 0.00405 131 14 H 1S 0.04605 -0.14062 0.04960 -0.09608 -0.10602 132 2S -0.44342 0.11713 -0.05836 0.21206 0.17568 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.67770 0.71529 0.76103 0.77167 0.79829 1 1 H 1S -0.13275 -0.09951 0.21170 0.02717 0.12267 2 2S -0.25173 -0.03245 0.04541 -0.14044 -1.11046 3 2 C 1S -0.01749 -0.01301 0.02675 -0.00843 0.00246 4 2S 0.21901 0.08693 0.12068 -0.16695 0.01995 5 2PX 0.04852 -0.24543 -0.04864 0.01060 0.02944 6 2PY -0.25317 0.12111 -0.18622 -0.01953 0.02604 7 2PZ 0.00053 0.04642 0.03689 -0.09502 -0.78947 8 3S -1.16274 -1.28029 -0.11474 0.92364 -0.16589 9 3PX -0.19098 1.50529 0.33352 -0.12235 -0.12754 10 3PY 1.00887 0.30347 0.03433 -0.32619 0.12329 11 3PZ 0.01321 -0.11278 -0.10616 0.26068 2.26434 12 4XX -0.03323 -0.03242 0.01044 0.00745 0.00014 13 4YY 0.03080 -0.00151 0.02069 -0.01866 0.00955 14 4ZZ -0.00191 0.00350 0.00926 -0.00523 -0.00598 15 4XY 0.02649 -0.00494 0.04558 -0.00103 0.00558 16 4XZ 0.00299 -0.00729 0.00796 -0.00773 -0.01181 17 4YZ 0.00514 0.01572 0.00332 -0.00662 0.01214 18 3 H 1S -0.14162 -0.21319 0.20503 0.04484 -0.14507 19 2S -0.24988 -0.09986 -0.02131 0.05477 1.02759 20 4 C 1S 0.01749 -0.01301 0.02675 0.00843 -0.00247 21 2S -0.21901 0.08692 0.12068 0.16694 -0.01992 22 2PX 0.04851 0.24545 0.04864 0.01059 0.02933 23 2PY -0.25315 -0.12116 0.18621 -0.01957 0.02582 24 2PZ -0.00063 0.04633 0.03694 0.09502 0.78947 25 3S 1.16280 -1.28020 -0.11475 -0.92363 0.16596 26 3PX -0.19092 -1.50536 -0.33355 -0.12230 -0.12713 27 3PY 1.00885 -0.30331 -0.03429 -0.32612 0.12383 28 3PZ -0.01291 -0.11269 -0.10625 -0.26072 -2.26430 29 4XX 0.03323 -0.03242 0.01044 -0.00745 -0.00013 30 4YY -0.03080 -0.00150 0.02069 0.01866 -0.00956 31 4ZZ 0.00191 0.00350 0.00926 0.00523 0.00598 32 4XY -0.02649 -0.00494 0.04558 0.00102 -0.00560 33 4XZ 0.00299 0.00729 -0.00795 -0.00774 -0.01181 34 4YZ 0.00515 -0.01571 -0.00332 -0.00661 0.01214 35 5 H 1S 0.13272 -0.09950 0.21170 -0.02720 -0.12274 36 2S 0.25173 -0.03244 0.04547 0.14046 1.11054 37 6 H 1S 0.14166 -0.21316 0.20504 -0.04485 0.14502 38 2S 0.24986 -0.09981 -0.02135 -0.05477 -1.02750 39 7 C 1S -0.02768 0.01484 0.01182 -0.02497 0.00056 40 2S 0.19857 -0.73494 0.18795 0.16061 0.01327 41 2PX -0.16622 -0.09347 0.39567 0.01827 0.01407 42 2PY -0.58859 -0.10549 0.19877 -0.13116 0.01865 43 2PZ -0.13076 0.00332 0.03089 -0.00602 0.04185 44 3S 0.39170 2.29559 -0.00511 -0.76838 0.04885 45 3PX 0.63758 0.34934 -0.83895 -0.36911 0.13977 46 3PY 0.52240 1.62883 0.37524 0.03840 -0.13738 47 3PZ 0.17398 0.30469 0.10513 -0.09750 -0.51183 48 4XX 0.07880 0.04170 0.08333 -0.05022 0.01384 49 4YY -0.07922 -0.01026 0.00749 -0.03681 -0.01335 50 4ZZ 0.01647 -0.04578 -0.01304 0.03021 0.00052 51 4XY -0.03500 -0.02956 -0.04536 0.04595 -0.01647 52 4XZ -0.00933 -0.00596 -0.00886 0.01636 0.01942 53 4YZ -0.02542 0.00775 0.00579 -0.01250 0.00418 54 8 O 1S 0.02392 -0.01775 -0.01355 0.00457 0.00179 55 2S -0.03000 0.04530 0.13124 -0.06750 0.04253 56 2PX -0.03454 -0.17609 0.13941 0.01146 0.05476 57 2PY -0.22162 0.08549 -0.03086 -0.11937 -0.04741 58 2PZ -0.04304 -0.00473 -0.01342 -0.00239 0.03370 59 3S 0.04637 0.46983 0.06622 0.18962 -0.17549 60 3PX -0.10638 0.18908 0.09591 0.05851 -0.07513 61 3PY -0.15398 0.08674 0.19611 0.06224 0.02750 62 3PZ -0.04846 0.03454 0.03977 0.01624 0.06521 63 4XX -0.02786 0.02004 0.04932 -0.02428 0.01513 64 4YY 0.11724 -0.02114 0.01119 0.03379 0.01896 65 4ZZ -0.01682 0.01056 0.02711 -0.03004 0.01381 66 4XY 0.02251 -0.00677 0.01425 -0.00446 -0.00274 67 4XZ 0.00123 0.00323 0.00133 0.00421 0.03441 68 4YZ 0.03268 -0.00598 -0.00409 0.01395 -0.00881 69 9 O 1S -0.00157 0.00946 -0.00225 0.01100 -0.00391 70 2S -0.13820 -0.07905 0.11264 -0.04389 0.02459 71 2PX 0.03092 0.04051 -0.03260 0.09115 -0.04173 72 2PY -0.13032 -0.32583 -0.16741 0.44457 -0.07884 73 2PZ -0.01708 -0.04632 -0.05400 0.12043 0.20058 74 3S 0.19360 -0.68646 -0.56874 0.12026 0.06362 75 3PX -0.08457 -0.54349 -0.30196 0.23339 0.03732 76 3PY 0.00616 0.38367 0.26511 -0.40277 0.03679 77 3PZ -0.01776 0.06082 0.06617 -0.09144 -0.14148 78 4XX -0.08855 -0.10210 -0.05687 0.07768 -0.00688 79 4YY -0.02201 -0.05825 0.01817 0.02603 0.00025 80 4ZZ -0.03807 0.03571 0.07946 -0.04244 0.01577 81 4XY 0.02724 0.02617 -0.03685 0.05937 -0.01721 82 4XZ 0.00171 0.00307 -0.01004 0.01770 0.01659 83 4YZ 0.00115 -0.02468 -0.01640 0.02258 0.01962 84 10 H 1S -0.01152 -0.23464 -0.50828 0.60186 -0.11027 85 2S 0.07372 0.05143 0.23781 -0.53344 0.12090 86 11 C 1S 0.02768 0.01485 0.01182 0.02497 -0.00055 87 2S -0.19852 -0.73495 0.18794 -0.16063 -0.01322 88 2PX -0.16621 0.09345 -0.39567 0.01830 0.01416 89 2PY -0.58858 0.10547 -0.19878 -0.13116 0.01862 90 2PZ 0.13080 0.00339 0.03088 0.00602 -0.04185 91 3S -0.39179 2.29556 -0.00509 0.76836 -0.04914 92 3PX 0.63754 -0.34929 0.83896 -0.36916 0.13961 93 3PY 0.52251 -1.62889 -0.37526 0.03841 -0.13712 94 3PZ -0.17414 0.30454 0.10516 0.09749 0.51176 95 4XX -0.07880 0.04170 0.08333 0.05022 -0.01386 96 4YY 0.07922 -0.01026 0.00749 0.03681 0.01339 97 4ZZ -0.01647 -0.04578 -0.01304 -0.03021 -0.00052 98 4XY 0.03499 -0.02956 -0.04536 -0.04595 0.01646 99 4XZ -0.00934 0.00595 0.00886 0.01637 0.01943 100 4YZ -0.02542 -0.00775 -0.00579 -0.01250 0.00417 101 12 O 1S -0.02391 -0.01775 -0.01355 -0.00457 -0.00179 102 2S 0.03001 0.04531 0.13124 0.06750 -0.04258 103 2PX -0.03456 0.17608 -0.13940 0.01147 0.05479 104 2PY -0.22161 -0.08548 0.03086 -0.11938 -0.04750 105 2PZ 0.04305 -0.00471 -0.01343 0.00239 -0.03367 106 3S -0.04645 0.46985 0.06623 -0.18961 0.17545 107 3PX -0.10635 -0.18909 -0.09591 0.05851 -0.07506 108 3PY -0.15395 -0.08677 -0.19612 0.06225 0.02763 109 3PZ 0.04847 0.03456 0.03977 -0.01624 -0.06523 110 4XX 0.02786 0.02004 0.04932 0.02427 -0.01515 111 4YY -0.11723 -0.02114 0.01119 -0.03379 -0.01900 112 4ZZ 0.01683 0.01056 0.02711 0.03004 -0.01382 113 4XY -0.02251 -0.00677 0.01425 0.00446 0.00274 114 4XZ 0.00122 -0.00324 -0.00133 0.00421 0.03441 115 4YZ 0.03268 0.00598 0.00410 0.01395 -0.00880 116 13 O 1S 0.00157 0.00946 -0.00225 -0.01100 0.00391 117 2S 0.13819 -0.07903 0.11265 0.04389 -0.02458 118 2PX 0.03093 -0.04052 0.03260 0.09114 -0.04167 119 2PY -0.13033 0.32583 0.16744 0.44457 -0.07869 120 2PZ 0.01709 -0.04627 -0.05400 -0.12043 -0.20062 121 3S -0.19352 -0.68651 -0.56876 -0.12023 -0.06350 122 3PX -0.08461 0.54350 0.30198 0.23338 0.03726 123 3PY 0.00618 -0.38367 -0.26513 -0.40276 0.03668 124 3PZ 0.01778 0.06083 0.06619 0.09145 0.14151 125 4XX 0.08855 -0.10209 -0.05688 -0.07768 0.00688 126 4YY 0.02201 -0.05824 0.01816 -0.02603 -0.00026 127 4ZZ 0.03807 0.03572 0.07946 0.04244 -0.01577 128 4XY -0.02724 0.02616 -0.03686 -0.05937 0.01718 129 4XZ 0.00171 -0.00308 0.01004 0.01769 0.01659 130 4YZ 0.00114 0.02468 0.01640 0.02258 0.01962 131 14 H 1S 0.01153 -0.23466 -0.50831 -0.60184 0.11014 132 2S -0.07371 0.05144 0.23783 0.53343 -0.12070 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.82004 0.84385 0.84487 0.86504 0.89126 1 1 H 1S -0.14302 0.46267 -0.26601 0.24388 0.23350 2 2S 0.23506 -1.02233 0.04371 -0.44604 0.38739 3 2 C 1S -0.00480 0.00583 0.00455 -0.00409 0.00478 4 2S 0.15513 0.06311 -0.09678 -0.01215 0.10175 5 2PX 0.25020 0.01210 -0.03651 -0.17990 0.14799 6 2PY 0.17328 0.02561 -0.03005 -0.08655 0.08817 7 2PZ -0.01878 -0.61549 -0.01896 -0.12947 0.04361 8 3S 0.01869 -0.26359 0.22533 -0.89980 0.64173 9 3PX -0.97486 0.11829 0.24605 1.21349 -0.73416 10 3PY -0.35452 -0.13721 -0.14789 0.47212 -0.86820 11 3PZ 0.08283 0.97345 0.64563 0.07255 -0.60368 12 4XX 0.03543 -0.00277 0.00278 -0.06764 0.09073 13 4YY 0.00628 -0.01087 -0.01604 -0.03188 -0.04998 14 4ZZ -0.00621 0.02154 -0.00302 0.04115 0.01560 15 4XY -0.05255 -0.00352 -0.00667 -0.05799 0.01576 16 4XZ -0.00011 -0.00311 -0.07735 0.04508 0.03608 17 4YZ -0.01155 0.14205 -0.09767 0.06563 0.04272 18 3 H 1S -0.08247 -0.38354 0.38697 -0.28122 -0.11040 19 2S 0.27944 1.13254 -0.11377 0.13929 0.26012 20 4 C 1S -0.00480 0.00585 -0.00454 0.00410 -0.00471 21 2S 0.15513 0.06279 0.09697 0.01223 -0.09967 22 2PX -0.25022 -0.01198 -0.03663 -0.17983 0.14893 23 2PY -0.17327 -0.02540 -0.03017 -0.08656 0.08812 24 2PZ -0.01913 -0.61556 0.01663 0.12955 -0.04295 25 3S 0.01863 -0.26294 -0.22614 0.89951 -0.64813 26 3PX 0.97490 -0.11921 0.24594 1.21316 -0.73955 27 3PY 0.35442 0.13755 -0.14721 0.47214 -0.86797 28 3PZ 0.08387 0.97589 -0.64194 -0.07268 0.60220 29 4XX 0.03543 -0.00276 -0.00280 0.06765 -0.09059 30 4YY 0.00627 -0.01088 0.01602 0.03186 0.05000 31 4ZZ -0.00620 0.02149 0.00307 -0.04112 -0.01551 32 4XY -0.05255 -0.00354 0.00665 0.05799 -0.01564 33 4XZ 0.00010 0.00340 -0.07734 0.04509 0.03605 34 4YZ 0.01154 -0.14168 -0.09819 0.06566 0.04282 35 5 H 1S -0.14296 0.46164 0.26772 -0.24391 -0.23359 36 2S 0.23452 -1.02210 -0.04757 0.44622 -0.38510 37 6 H 1S -0.08256 -0.38208 -0.38842 0.28130 0.11080 38 2S 0.27990 1.13210 0.11807 -0.13942 -0.26016 39 7 C 1S 0.02866 0.00466 0.02001 0.00123 0.02978 40 2S 0.36463 0.04736 0.17935 -0.59860 0.69272 41 2PX -0.17134 0.06072 -0.07032 -0.28022 0.14804 42 2PY -0.03548 -0.01056 -0.12412 -0.10593 -0.05480 43 2PZ -0.01727 -0.11574 -0.01136 -0.04194 0.00567 44 3S -0.79771 0.19075 0.36477 2.88326 -1.98574 45 3PX 0.43316 -0.15634 0.04540 1.22511 -1.20720 46 3PY -0.96509 0.29750 0.08681 0.15659 0.22344 47 3PZ -0.18846 0.16157 -0.19167 0.10557 0.12069 48 4XX -0.03198 0.00396 -0.01768 -0.09259 0.04845 49 4YY 0.11936 0.03576 0.12236 0.10915 0.07971 50 4ZZ -0.00574 -0.01056 -0.01264 -0.01996 -0.01697 51 4XY -0.00075 0.01463 0.01204 0.03523 0.02275 52 4XZ -0.00490 -0.03655 0.07287 -0.05409 -0.02291 53 4YZ 0.02804 -0.01096 0.05426 0.01786 0.02269 54 8 O 1S 0.01431 -0.00211 0.00706 0.01023 -0.00801 55 2S -0.18516 -0.01780 -0.22074 0.06414 -0.29430 56 2PX 0.08601 -0.01262 0.02208 0.06675 -0.00861 57 2PY 0.26720 0.10129 0.27407 0.30014 0.26525 58 2PZ 0.09623 -0.04920 0.31463 -0.06206 -0.28062 59 3S -0.19884 0.13597 0.16069 -0.64070 0.88536 60 3PX -0.31752 0.05328 -0.10030 -0.33148 0.21244 61 3PY -0.55965 -0.12998 -0.59668 -0.66289 -0.32683 62 3PZ -0.15329 0.00687 -0.32088 -0.03228 0.27407 63 4XX -0.07098 -0.01122 -0.08230 -0.04087 -0.07542 64 4YY -0.09971 -0.01650 -0.10849 -0.04643 -0.09615 65 4ZZ -0.05103 -0.01415 -0.08021 0.07359 -0.15421 66 4XY 0.01162 -0.00844 -0.00612 -0.00775 0.00089 67 4XZ -0.00389 0.00125 0.00701 -0.01439 0.01039 68 4YZ -0.01116 0.00454 -0.01961 -0.02052 0.01528 69 9 O 1S -0.01276 0.00378 0.00574 0.00860 0.00384 70 2S 0.13253 0.03471 0.02959 0.03842 -0.00625 71 2PX -0.16395 0.03740 -0.00115 0.14125 -0.05828 72 2PY -0.26910 0.02056 -0.09126 -0.02672 -0.04373 73 2PZ -0.09849 0.08627 0.02529 -0.09622 0.19409 74 3S 0.28064 -0.24004 -0.14562 -0.22525 -0.13920 75 3PX 0.26722 -0.12671 -0.04849 -0.28727 0.06816 76 3PY 0.14494 0.01501 0.12742 0.06417 0.12787 77 3PZ 0.07389 -0.11404 0.02441 0.09052 -0.22723 78 4XX 0.03940 0.01133 0.03678 0.05416 0.00075 79 4YY 0.01209 -0.00029 -0.02683 -0.03355 0.01452 80 4ZZ 0.00870 0.02139 0.01258 0.02149 -0.02514 81 4XY -0.06325 0.00476 0.00272 0.02463 -0.00324 82 4XZ -0.01087 -0.00564 0.01906 -0.00263 -0.00597 83 4YZ 0.00219 -0.01641 0.02704 -0.03567 -0.01573 84 10 H 1S -0.28094 -0.00106 0.05778 0.19053 -0.01497 85 2S 0.52116 -0.05427 -0.02045 -0.13854 -0.04538 86 11 C 1S 0.02866 0.00474 -0.01999 -0.00122 -0.02971 87 2S 0.36462 0.04798 -0.17928 0.59872 -0.69172 88 2PX 0.17135 -0.06046 -0.07048 -0.28027 0.14712 89 2PY 0.03549 0.01101 -0.12415 -0.10586 -0.05411 90 2PZ -0.01727 -0.11577 0.01092 0.04193 -0.00561 91 3S -0.79761 0.19221 -0.36430 -2.88293 1.99174 92 3PX -0.43326 0.15610 0.04581 1.22526 -1.20444 93 3PY 0.96516 -0.29785 0.08593 0.15634 0.21818 94 3PZ -0.18864 0.16082 0.19225 -0.10548 -0.11999 95 4XX -0.03198 0.00390 0.01767 0.09261 -0.04824 96 4YY 0.11936 0.03621 -0.12226 -0.10909 -0.07908 97 4ZZ -0.00574 -0.01060 0.01262 0.01994 0.01679 98 4XY -0.00076 0.01467 -0.01201 -0.03522 -0.02253 99 4XZ 0.00490 0.03627 0.07301 -0.05411 -0.02296 100 4YZ -0.02805 0.01076 0.05432 0.01784 0.02249 101 12 O 1S 0.01431 -0.00209 -0.00707 -0.01022 0.00801 102 2S -0.18515 -0.01859 0.22075 -0.06422 0.29385 103 2PX -0.08603 0.01256 0.02214 0.06672 -0.00864 104 2PY -0.26719 -0.10230 0.27377 0.30000 0.26397 105 2PZ 0.09625 -0.04803 -0.31482 0.06200 0.28108 106 3S -0.19893 0.13654 -0.16032 0.64083 -0.88380 107 3PX 0.31756 -0.05293 -0.10047 -0.33146 0.21185 108 3PY 0.55967 0.13216 -0.59637 -0.66261 -0.32410 109 3PZ -0.15328 0.00569 0.32093 0.03231 -0.27477 110 4XX -0.07098 -0.01152 0.08228 0.04084 0.07515 111 4YY -0.09970 -0.01689 0.10846 0.04639 0.09585 112 4ZZ -0.05103 -0.01444 0.08019 -0.07362 0.15394 113 4XY 0.01162 -0.00847 0.00609 0.00774 -0.00097 114 4XZ 0.00389 -0.00127 0.00700 -0.01440 0.01042 115 4YZ 0.01117 -0.00446 -0.01962 -0.02052 0.01528 116 13 O 1S -0.01276 0.00380 -0.00573 -0.00859 -0.00377 117 2S 0.13253 0.03484 -0.02943 -0.03843 0.00568 118 2PX 0.16396 -0.03740 -0.00127 0.14120 -0.05938 119 2PY 0.26912 -0.02024 -0.09132 -0.02670 -0.04415 120 2PZ -0.09846 0.08634 -0.02495 0.09633 -0.19448 121 3S 0.28068 -0.24063 0.14481 0.22509 0.13706 122 3PX -0.26724 0.12692 -0.04807 -0.28717 0.07070 123 3PY -0.14495 -0.01544 0.12739 0.06409 0.12735 124 3PZ 0.07385 -0.11392 -0.02487 -0.09063 0.22794 125 4XX 0.03940 0.01147 -0.03673 -0.05415 -0.00089 126 4YY 0.01209 -0.00039 0.02684 0.03354 -0.01482 127 4ZZ 0.00870 0.02145 -0.01249 -0.02148 0.02512 128 4XY -0.06325 0.00476 -0.00272 -0.02462 0.00348 129 4XZ 0.01087 0.00556 0.01909 -0.00263 -0.00601 130 4YZ -0.00220 0.01631 0.02710 -0.03567 -0.01568 131 14 H 1S -0.28097 -0.00089 -0.05785 -0.19046 0.01600 132 2S 0.52119 -0.05431 0.02036 0.13842 0.04281 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89307 0.92375 0.92534 0.92948 0.94544 1 1 H 1S 0.01987 0.27185 0.37532 0.26407 -0.38326 2 2S -0.50970 -0.31611 -0.67594 -0.75994 0.81377 3 2 C 1S -0.01673 0.00646 0.02881 0.00301 -0.00983 4 2S -0.48036 -0.45366 -0.59704 -0.41915 0.35317 5 2PX 0.20680 0.00163 -0.13870 0.02215 -0.11331 6 2PY -0.01763 -0.19393 -0.34603 -0.20876 0.14051 7 2PZ -0.13169 0.11432 0.04009 -0.16962 0.17858 8 3S 1.46926 0.92582 1.62948 1.06365 -1.45148 9 3PX -1.19591 -0.11392 0.08921 -0.24209 0.58980 10 3PY 0.08474 0.20374 0.46174 0.33381 0.21196 11 3PZ 0.28500 -0.25952 -0.23412 0.37853 -0.50246 12 4XX -0.03283 -0.07951 -0.09068 -0.06712 -0.00180 13 4YY -0.00929 -0.05890 0.02766 -0.03239 0.03220 14 4ZZ -0.01786 0.06841 0.01483 0.04163 -0.02040 15 4XY -0.02656 0.00395 0.00982 0.00666 -0.00667 16 4XZ -0.00291 -0.01703 -0.00189 -0.01044 -0.01931 17 4YZ 0.01563 -0.01808 -0.00737 0.00549 -0.05844 18 3 H 1S -0.07925 0.34364 0.40666 0.22376 -0.06508 19 2S -0.02268 -0.71476 -0.96940 -0.31609 -0.13740 20 4 C 1S -0.01675 0.00652 -0.02879 0.00305 0.00984 21 2S -0.48080 -0.45485 0.59556 -0.42008 -0.35297 22 2PX -0.20623 -0.00131 -0.13871 -0.02195 -0.11329 23 2PY 0.01802 0.19462 -0.34529 0.20933 0.14059 24 2PZ -0.13195 0.11437 -0.04015 -0.16948 -0.17857 25 3S 1.46665 0.92893 -1.62615 1.06631 1.45105 26 3PX 1.19304 0.11350 0.08966 0.24213 0.58957 27 3PY -0.08846 -0.20464 0.46073 -0.33465 0.21175 28 3PZ 0.28820 -0.25992 0.23423 0.37806 0.50251 29 4XX -0.03321 -0.07970 0.09042 -0.06726 0.00181 30 4YY -0.00907 -0.05885 -0.02782 -0.03233 -0.03216 31 4ZZ -0.01794 0.06846 -0.01463 0.04164 0.02038 32 4XY -0.02661 0.00395 -0.00980 0.00668 0.00668 33 4XZ 0.00309 0.01703 -0.00184 0.01046 -0.01930 34 4YZ -0.01541 0.01805 -0.00733 -0.00547 -0.05846 35 5 H 1S 0.01872 0.27271 -0.37437 0.26456 0.38328 36 2S -0.51151 -0.31763 0.67420 -0.76089 -0.81374 37 6 H 1S -0.07863 0.34439 -0.40559 0.22444 0.06508 38 2S -0.02364 -0.71658 0.96742 -0.31772 0.13745 39 7 C 1S -0.01668 0.00960 -0.00767 0.00335 -0.00666 40 2S -0.21721 -0.08387 -0.01772 -0.14802 -0.38100 41 2PX -0.20160 -0.11627 0.11699 -0.12144 -0.15178 42 2PY 0.15020 0.06423 0.06420 0.08857 0.04118 43 2PZ -0.01264 -0.01826 -0.00286 0.05210 -0.06927 44 3S -1.35573 0.44158 0.19931 0.24263 1.46586 45 3PX 0.60639 -0.07107 -0.57562 0.00824 0.83053 46 3PY -1.17027 -0.17869 -0.01360 -0.35377 -0.19460 47 3PZ -0.15882 0.10545 0.15260 -0.25944 0.33664 48 4XX -0.04501 -0.02650 0.01895 -0.00615 -0.01731 49 4YY -0.14147 0.06329 -0.01217 0.02142 -0.00809 50 4ZZ 0.03979 0.00799 0.00722 -0.00256 0.00834 51 4XY -0.04728 -0.05093 -0.04376 -0.05092 0.00409 52 4XZ -0.01146 0.00276 -0.01159 -0.00344 0.02043 53 4YZ -0.04421 0.04076 0.00154 -0.01903 0.01788 54 8 O 1S 0.00114 0.00208 -0.00084 0.00177 0.00770 55 2S 0.09327 -0.07388 0.09924 -0.02676 0.10234 56 2PX -0.00605 0.04974 -0.10435 -0.04215 -0.00382 57 2PY -0.28398 0.20781 -0.03079 -0.01034 -0.00702 58 2PZ -0.10270 -0.19316 -0.06649 0.28337 -0.11346 59 3S -0.33093 -0.09559 -0.21025 -0.20271 -0.50341 60 3PX -0.12788 -0.11269 0.22787 0.00239 -0.16099 61 3PY 0.60906 -0.32689 0.06531 0.00568 -0.05129 62 3PZ 0.15746 0.18127 0.05291 -0.29331 0.04879 63 4XX 0.05909 -0.02887 0.01677 -0.00772 0.01989 64 4YY 0.06414 -0.06102 0.03254 -0.03564 0.01709 65 4ZZ 0.05644 -0.00847 0.04259 0.02014 0.07197 66 4XY 0.01601 0.01074 0.00106 0.00412 -0.00866 67 4XZ 0.00534 0.01085 -0.00427 -0.00046 0.00110 68 4YZ -0.00028 -0.02569 -0.00193 -0.00309 -0.02275 69 9 O 1S -0.01564 0.01120 0.00460 0.00569 -0.00087 70 2S 0.12749 -0.11197 -0.25395 -0.14549 0.02952 71 2PX -0.25488 0.11171 0.17376 0.10190 0.10508 72 2PY -0.09074 -0.19961 -0.17450 -0.06117 -0.07885 73 2PZ 0.08688 0.30795 0.18066 -0.41406 0.48488 74 3S 0.47463 0.08190 0.24961 0.29092 0.03989 75 3PX 0.58010 -0.26929 -0.34879 -0.17275 -0.12144 76 3PY -0.11962 0.36071 0.34066 0.14835 0.10408 77 3PZ -0.15872 -0.36545 -0.21625 0.55215 -0.65436 78 4XX 0.03254 0.01246 -0.07016 -0.00859 0.01356 79 4YY 0.06879 -0.04706 -0.08095 -0.05438 0.00291 80 4ZZ 0.00381 -0.04744 -0.06995 -0.05576 0.00568 81 4XY -0.05257 0.00929 0.02077 0.01148 -0.00448 82 4XZ -0.01057 0.01400 0.01038 -0.01505 0.02899 83 4YZ 0.01060 -0.01177 -0.01413 0.01904 -0.00967 84 10 H 1S -0.22984 0.14260 0.08979 0.12490 0.08244 85 2S 0.57716 -0.27884 -0.39214 -0.22134 -0.04629 86 11 C 1S -0.01681 0.00959 0.00770 0.00333 0.00666 87 2S -0.22003 -0.08400 0.01733 -0.14798 0.38098 88 2PX 0.20219 0.11607 0.11739 0.12123 -0.15180 89 2PY -0.15043 -0.06434 0.06394 -0.08869 0.04117 90 2PZ -0.01267 -0.01827 0.00291 0.05209 0.06929 91 3S -1.34779 0.44249 -0.19780 0.24257 -1.46534 92 3PX -0.61140 0.07205 -0.57542 -0.00725 0.83056 93 3PY 1.17128 0.17862 -0.01279 0.35395 -0.19465 94 3PZ -0.15948 0.10575 -0.15283 -0.25915 -0.33664 95 4XX -0.04520 -0.02648 -0.01900 -0.00611 0.01732 96 4YY -0.14183 0.06328 0.01234 0.02138 0.00811 97 4ZZ 0.03987 0.00800 -0.00722 -0.00255 -0.00835 98 4XY -0.04739 -0.05101 0.04358 -0.05099 -0.00409 99 4XZ 0.01132 -0.00272 -0.01159 0.00344 0.02043 100 4YZ 0.04431 -0.04077 0.00149 0.01902 0.01788 101 12 O 1S 0.00118 0.00208 0.00085 0.00177 -0.00770 102 2S 0.09449 -0.07367 -0.09942 -0.02661 -0.10229 103 2PX 0.00601 -0.04954 -0.10438 0.04232 -0.00379 104 2PY 0.28518 -0.20780 -0.03122 0.01044 -0.00702 105 2PZ -0.10128 -0.19333 0.06652 0.28326 0.11353 106 3S -0.33458 -0.09609 0.20972 -0.20302 0.50324 107 3PX 0.12877 0.11228 0.22807 -0.00278 -0.16102 108 3PY -0.61056 0.32688 0.06602 -0.00589 -0.05123 109 3PZ 0.15610 0.18140 -0.05297 -0.29322 -0.04889 110 4XX 0.05941 -0.02885 -0.01685 -0.00769 -0.01989 111 4YY 0.06455 -0.06096 -0.03272 -0.03558 -0.01709 112 4ZZ 0.05708 -0.00837 -0.04257 0.02020 -0.07195 113 4XY 0.01601 0.01075 -0.00103 0.00412 0.00866 114 4XZ -0.00529 -0.01084 -0.00428 0.00047 0.00111 115 4YZ 0.00034 0.02570 -0.00187 0.00310 -0.02275 116 13 O 1S -0.01565 0.01121 -0.00457 0.00569 0.00087 117 2S 0.12754 -0.11247 0.25345 -0.14591 -0.02961 118 2PX 0.25469 -0.11210 0.17333 -0.10213 0.10497 119 2PY 0.09052 0.19996 -0.17400 0.06146 -0.07886 120 2PZ 0.08596 0.30826 -0.18074 -0.41367 -0.48495 121 3S 0.47524 0.08233 -0.24898 0.29144 -0.03980 122 3PX -0.57990 0.27009 -0.34787 0.17319 -0.12124 123 3PY 0.12023 -0.36140 0.33966 -0.14889 0.10403 124 3PZ -0.15764 -0.36580 0.21643 0.55168 0.65448 125 4XX 0.03254 0.01233 0.07016 -0.00872 -0.01359 126 4YY 0.06873 -0.04723 0.08075 -0.05450 -0.00295 127 4ZZ 0.00394 -0.04757 0.06976 -0.05588 -0.00570 128 4XY -0.05257 0.00934 -0.02072 0.01151 0.00449 129 4XZ 0.01054 -0.01402 0.01037 0.01503 0.02900 130 4YZ -0.01069 0.01181 -0.01414 -0.01902 -0.00967 131 14 H 1S -0.22984 0.14281 -0.08926 0.12502 -0.08236 132 2S 0.57745 -0.27967 0.39112 -0.22192 0.04609 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.95786 0.98463 1.02177 1.07640 1.08190 1 1 H 1S 0.12082 0.17008 -0.03898 0.07314 -0.03166 2 2S -0.24789 -0.24550 -0.04004 0.33712 -0.12905 3 2 C 1S -0.00322 0.01816 -0.00041 0.03717 0.02164 4 2S -0.42064 -0.20307 0.09141 0.76925 0.29704 5 2PX 0.09799 -0.04883 0.03662 0.23619 -0.12571 6 2PY -0.20881 -0.17743 0.01682 -0.11953 -0.13576 7 2PZ 0.08701 0.04712 -0.06787 0.03057 -0.09174 8 3S 0.55452 -0.68099 -0.21297 -1.93107 -1.08886 9 3PX 0.28909 1.05116 -0.09207 -0.04619 0.10213 10 3PY 0.35849 0.51549 -0.01374 0.30024 0.47974 11 3PZ -0.39117 -0.08509 0.32966 -0.05177 0.45993 12 4XX -0.05935 -0.04667 -0.00264 0.01466 0.03270 13 4YY -0.03763 -0.04588 0.00564 0.09141 0.01661 14 4ZZ 0.02998 0.05671 0.00840 0.01823 -0.02271 15 4XY -0.03681 -0.02369 -0.01729 -0.08423 0.03023 16 4XZ -0.00617 -0.01426 0.08716 -0.00002 -0.00145 17 4YZ -0.01658 -0.01646 -0.02672 -0.01201 0.00012 18 3 H 1S 0.14949 0.20875 -0.03808 0.09556 -0.00409 19 2S -0.71394 -0.51320 0.19320 0.19643 0.29476 20 4 C 1S 0.00322 0.01816 -0.00040 0.03717 -0.02164 21 2S 0.42069 -0.20306 0.09140 0.76928 -0.29705 22 2PX 0.09799 0.04882 -0.03663 -0.23620 -0.12572 23 2PY -0.20878 0.17740 -0.01674 0.11950 -0.13579 24 2PZ -0.08708 0.04716 -0.06787 0.03064 0.09171 25 3S -0.55464 -0.68092 -0.21310 -1.93111 1.08888 26 3PX 0.28906 -1.05112 0.09212 0.04618 0.10217 27 3PY 0.35836 -0.51536 0.01352 -0.30013 0.47987 28 3PZ 0.39132 -0.08529 0.32967 -0.05229 -0.45981 29 4XX 0.05935 -0.04666 -0.00264 0.01466 -0.03270 30 4YY 0.03764 -0.04589 0.00563 0.09140 -0.01661 31 4ZZ -0.02998 0.05672 0.00843 0.01824 0.02271 32 4XY 0.03681 -0.02369 -0.01727 -0.08423 -0.03023 33 4XZ -0.00618 0.01425 -0.08716 -0.00002 -0.00145 34 4YZ -0.01657 0.01644 0.02673 0.01202 0.00010 35 5 H 1S -0.12082 0.17011 -0.03894 0.07319 0.03169 36 2S 0.24784 -0.24541 -0.04014 0.33736 0.12898 37 6 H 1S -0.14950 0.20873 -0.03803 0.09549 0.00406 38 2S 0.71400 -0.51321 0.19308 0.19637 -0.29465 39 7 C 1S -0.02106 -0.01467 0.00111 -0.00946 -0.00030 40 2S -0.24884 -0.38906 -0.03959 -0.42868 -0.14690 41 2PX -0.03620 -0.03932 -0.04785 -0.16325 0.06909 42 2PY -0.16007 -0.21127 0.00203 0.05312 -0.02769 43 2PZ -0.04957 0.00656 0.17036 -0.02686 -0.00214 44 3S 0.28721 1.48850 0.23648 2.03263 0.79998 45 3PX 0.68232 0.71875 0.15505 0.77408 -0.16979 46 3PY 0.47911 1.28489 -0.02453 -0.08151 -0.01135 47 3PZ 0.27166 0.10199 -0.77195 0.15171 -0.13268 48 4XX -0.11106 -0.09665 -0.00444 -0.07109 0.02903 49 4YY -0.04081 0.01234 0.00632 0.02259 -0.03077 50 4ZZ 0.03749 0.02330 0.00537 0.04844 0.00586 51 4XY 0.03530 0.05264 -0.02054 -0.05017 0.10104 52 4XZ -0.00616 0.02304 -0.03103 -0.01850 0.04118 53 4YZ -0.01602 -0.00114 -0.00006 -0.00756 -0.00007 54 8 O 1S -0.00327 -0.00518 0.00405 0.01602 0.00741 55 2S 0.05700 -0.00681 0.05123 0.21437 0.07842 56 2PX 0.09564 -0.02302 0.05395 -0.07191 -0.53901 57 2PY 0.02651 0.19395 0.07101 -0.02091 0.13179 58 2PZ -0.03454 -0.00142 -0.52652 0.07181 -0.01187 59 3S 0.18527 0.41628 -0.23402 -0.86123 -0.38480 60 3PX -0.18269 -0.01803 -0.13030 -0.12267 0.82991 61 3PY 0.02523 -0.26497 -0.14358 -0.12550 -0.31044 62 3PZ 0.01547 0.02805 0.80698 -0.15998 0.02226 63 4XX 0.00718 -0.00932 0.01267 0.02078 -0.01747 64 4YY 0.03286 -0.00721 0.01423 0.03107 0.04461 65 4ZZ 0.00851 -0.02086 0.02859 0.16142 0.04885 66 4XY 0.01395 -0.00643 0.00919 0.00301 -0.07835 67 4XZ -0.00694 0.00540 -0.01454 -0.00151 -0.01064 68 4YZ 0.00901 0.00012 -0.02203 -0.02507 -0.01211 69 9 O 1S 0.00115 0.01008 0.00178 0.01104 -0.00415 70 2S 0.42207 0.41300 0.02217 0.33473 0.10645 71 2PX -0.36472 -0.24103 0.10120 0.35822 0.00319 72 2PY 0.12618 0.26270 0.04363 0.06658 0.13279 73 2PZ 0.16641 -0.05116 -0.31994 0.08081 -0.01547 74 3S -0.86020 -1.24858 0.02517 -0.69136 -0.34515 75 3PX 0.43412 0.06803 -0.16185 -0.77808 -0.00406 76 3PY -0.37849 -0.48127 -0.05748 -0.04022 -0.20611 77 3PZ -0.28062 0.06661 0.54522 -0.13245 0.03974 78 4XX 0.11778 0.11866 0.01815 0.13393 -0.00266 79 4YY 0.10106 0.05689 0.00760 0.02430 -0.01896 80 4ZZ 0.17528 0.21908 -0.00735 0.12614 0.10053 81 4XY -0.02679 -0.00995 0.00169 -0.06259 -0.01000 82 4XZ -0.00124 -0.01414 -0.04761 0.00180 -0.00772 83 4YZ -0.03247 -0.03395 -0.00083 -0.02974 -0.01691 84 10 H 1S -0.32563 -0.28294 0.02970 -0.08219 -0.15278 85 2S 0.72597 0.52852 -0.08335 -0.10037 0.19235 86 11 C 1S 0.02106 -0.01466 0.00111 -0.00946 0.00030 87 2S 0.24882 -0.38900 -0.03961 -0.42867 0.14691 88 2PX -0.03619 0.03931 0.04783 0.16324 0.06909 89 2PY -0.16007 0.21127 -0.00202 -0.05314 -0.02770 90 2PZ 0.04957 0.00659 0.17036 -0.02696 0.00214 91 3S -0.28705 1.48833 0.23666 2.03259 -0.80005 92 3PX 0.68226 -0.71863 -0.15505 -0.77399 -0.16976 93 3PY 0.47917 -1.28496 0.02450 0.08153 -0.01137 94 3PZ -0.27167 0.10186 -0.77191 0.15227 0.13265 95 4XX 0.11106 -0.09665 -0.00445 -0.07109 -0.02903 96 4YY 0.04081 0.01235 0.00632 0.02260 0.03076 97 4ZZ -0.03749 0.02329 0.00538 0.04843 -0.00586 98 4XY -0.03531 0.05263 -0.02055 -0.05015 -0.10104 99 4XZ -0.00615 -0.02304 0.03104 0.01853 0.04118 100 4YZ -0.01602 0.00114 0.00006 0.00759 -0.00008 101 12 O 1S 0.00327 -0.00519 0.00405 0.01602 -0.00741 102 2S -0.05698 -0.00683 0.05126 0.21438 -0.07842 103 2PX 0.09563 0.02301 -0.05393 0.07193 -0.53902 104 2PY 0.02652 -0.19397 -0.07101 0.02094 0.13178 105 2PZ 0.03452 -0.00146 -0.52651 0.07210 0.01184 106 3S -0.18537 0.41635 -0.23411 -0.86120 0.38482 107 3PX -0.18267 0.01802 0.13027 0.12262 0.82992 108 3PY 0.02523 0.26500 0.14360 0.12543 -0.31043 109 3PZ -0.01546 0.02813 0.80696 -0.16049 -0.02221 110 4XX -0.00718 -0.00932 0.01268 0.02078 0.01747 111 4YY -0.03285 -0.00722 0.01424 0.03106 -0.04461 112 4ZZ -0.00849 -0.02087 0.02860 0.16143 -0.04886 113 4XY -0.01395 -0.00642 0.00919 0.00301 0.07835 114 4XZ -0.00695 -0.00541 0.01454 0.00150 -0.01063 115 4YZ 0.00901 -0.00013 0.02203 0.02504 -0.01210 116 13 O 1S -0.00115 0.01008 0.00178 0.01104 0.00415 117 2S -0.42208 0.41299 0.02220 0.33475 -0.10645 118 2PX -0.36474 0.24103 -0.10122 -0.35822 0.00319 119 2PY 0.12618 -0.26272 -0.04364 -0.06657 0.13278 120 2PZ -0.16645 -0.05124 -0.31992 0.08097 0.01547 121 3S 0.86023 -1.24859 0.02508 -0.69144 0.34515 122 3PX 0.43416 -0.06803 0.16192 0.77811 -0.00406 123 3PY -0.37850 0.48129 0.05750 0.04018 -0.20611 124 3PZ 0.28067 0.06675 0.54518 -0.13276 -0.03973 125 4XX -0.11778 0.11866 0.01815 0.13393 0.00265 126 4YY -0.10107 0.05689 0.00760 0.02431 0.01896 127 4ZZ -0.17529 0.21908 -0.00733 0.12614 -0.10053 128 4XY 0.02679 -0.00995 0.00169 -0.06260 0.01000 129 4XZ -0.00124 0.01414 0.04760 -0.00183 -0.00772 130 4YZ -0.03247 0.03395 0.00084 0.02977 -0.01691 131 14 H 1S 0.32564 -0.28294 0.02967 -0.08220 0.15278 132 2S -0.72600 0.52850 -0.08336 -0.10037 -0.19235 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.10532 1.15485 1.22627 1.30057 1.34740 1 1 H 1S -0.23868 -0.07946 0.03304 -0.08502 -0.25409 2 2S -0.24710 -0.13563 0.02335 -0.06353 -0.23067 3 2 C 1S -0.00105 -0.00321 -0.01027 -0.02228 -0.05649 4 2S -0.06265 -0.10275 -0.12299 -0.39838 -0.88003 5 2PX -0.04081 -0.14549 -0.24972 0.01320 0.16616 6 2PY -0.02583 -0.02099 0.08278 -0.00614 0.05931 7 2PZ -0.10840 0.01585 -0.00448 0.04143 -0.00598 8 3S -0.03465 -1.10047 1.30974 1.10925 2.62006 9 3PX 0.24314 1.27784 1.00134 -0.30688 -1.21813 10 3PY 0.17170 0.65298 -0.81820 0.04321 -0.13106 11 3PZ 1.06599 -0.01079 0.02618 -0.17180 -0.02136 12 4XX -0.02508 -0.01588 0.06186 -0.03437 -0.03883 13 4YY 0.03232 0.00529 -0.06955 -0.04816 0.00432 14 4ZZ -0.01667 -0.02379 0.01738 0.03183 -0.07676 15 4XY 0.00510 0.01254 -0.01431 -0.03332 -0.01570 16 4XZ -0.07538 -0.00073 0.00631 0.37856 -0.11954 17 4YZ -0.09589 0.02777 0.02844 -0.07717 0.00716 18 3 H 1S 0.24858 -0.18692 -0.01775 -0.06788 -0.20990 19 2S -0.04804 -0.02564 0.20233 -0.27638 -0.27349 20 4 C 1S 0.00103 -0.00320 0.01027 -0.02228 -0.05650 21 2S 0.06223 -0.10269 0.12290 -0.39844 -0.88007 22 2PX -0.04067 0.14547 -0.24974 -0.01319 -0.16616 23 2PY -0.02589 0.02102 0.08276 0.00612 -0.05933 24 2PZ 0.10837 0.01590 0.00454 0.04143 -0.00602 25 3S 0.03561 -1.10085 -1.30929 1.10973 2.62023 26 3PX 0.24298 -1.27775 1.00163 0.30680 1.21807 27 3PY 0.17196 -0.65316 -0.81805 -0.04288 0.13116 28 3PZ -1.06593 -0.01110 -0.02650 -0.17184 -0.02119 29 4XX 0.02507 -0.01588 -0.06187 -0.03432 -0.03884 30 4YY -0.03235 0.00531 0.06953 -0.04828 0.00435 31 4ZZ 0.01663 -0.02380 -0.01737 0.03189 -0.07678 32 4XY -0.00505 0.01254 0.01431 -0.03328 -0.01571 33 4XZ -0.07537 0.00073 0.00624 -0.37855 0.11954 34 4YZ -0.09592 -0.02774 0.02848 0.07716 -0.00714 35 5 H 1S 0.23867 -0.07946 -0.03305 -0.08500 -0.25412 36 2S 0.24687 -0.13548 -0.02323 -0.06349 -0.23071 37 6 H 1S -0.24863 -0.18689 0.01777 -0.06788 -0.20991 38 2S 0.04793 -0.02583 -0.20246 -0.27632 -0.27339 39 7 C 1S -0.00858 -0.00670 -0.00945 0.00942 0.01839 40 2S -0.12759 -0.27544 -0.02653 0.07785 0.18556 41 2PX -0.05169 -0.12837 -0.11294 0.03311 0.11224 42 2PY -0.04182 -0.10234 0.01927 0.02361 0.04539 43 2PZ 0.15653 -0.03835 -0.01596 -0.04718 0.02705 44 3S 0.48968 1.55699 -0.22977 -0.56785 -2.13656 45 3PX 0.39137 1.25698 -0.00149 -0.33697 -0.59519 46 3PY 0.09902 0.94048 -0.45071 -0.10043 -0.16521 47 3PZ -0.95728 0.28060 -0.05866 0.22728 -0.06606 48 4XX -0.01639 -0.03086 0.01293 0.00988 0.05125 49 4YY -0.03388 0.05151 -0.06888 0.05243 -0.00470 50 4ZZ 0.03842 -0.01917 0.02551 -0.05317 -0.05280 51 4XY -0.03546 -0.07148 0.07550 0.05320 -0.06477 52 4XZ 0.11565 -0.00856 -0.01756 -0.34104 0.10797 53 4YZ 0.07096 -0.00408 0.00546 -0.12039 0.06059 54 8 O 1S 0.00312 -0.00529 0.00067 -0.00184 -0.01744 55 2S 0.01543 0.05865 -0.11602 -0.01946 -0.24174 56 2PX 0.05590 0.56625 -0.11954 -0.04096 -0.09164 57 2PY 0.04451 -0.07762 -0.07092 0.03164 0.05805 58 2PZ -0.47408 0.06760 -0.00359 0.04531 0.00588 59 3S -0.14761 0.24164 0.00910 0.10710 0.85018 60 3PX -0.15777 -1.02179 0.19350 0.12362 0.27275 61 3PY -0.12623 0.15459 0.11077 0.01395 0.14595 62 3PZ 0.87882 -0.11400 0.01100 -0.20352 0.07936 63 4XX 0.00435 0.05660 -0.06219 0.01791 0.01641 64 4YY 0.02681 -0.01379 -0.02721 -0.04055 -0.04232 65 4ZZ -0.00207 -0.01973 0.01999 0.00721 -0.17700 66 4XY 0.01229 0.06801 -0.00519 0.00183 -0.04746 67 4XZ -0.00126 0.03040 -0.01176 -0.07670 0.01129 68 4YZ -0.08048 0.01557 -0.01818 0.12430 -0.01636 69 9 O 1S 0.00099 0.00323 0.00841 -0.00384 -0.02852 70 2S 0.01619 -0.03422 0.04798 -0.04386 -0.29515 71 2PX -0.01675 0.09592 -0.41869 0.07868 0.28690 72 2PY 0.00420 0.05914 -0.27797 0.05316 0.21796 73 2PZ -0.19104 0.00534 -0.03699 0.04124 0.04017 74 3S 0.02344 -0.02603 -0.11630 0.13393 1.04392 75 3PX 0.04260 -0.42620 1.19314 -0.20736 -0.68116 76 3PY -0.05691 -0.15502 0.55878 -0.09466 -0.59762 77 3PZ 0.43774 -0.03445 0.06868 -0.16573 -0.09286 78 4XX 0.01564 0.00904 -0.00196 -0.00880 -0.08972 79 4YY -0.01524 -0.03457 0.13687 0.02419 -0.14595 80 4ZZ 0.01736 0.00778 -0.08409 -0.05103 -0.03120 81 4XY 0.00956 0.00442 0.08054 -0.02427 -0.07779 82 4XZ -0.02416 -0.00856 0.04955 0.01980 -0.03365 83 4YZ 0.06003 -0.00986 0.04160 -0.15099 0.02274 84 10 H 1S 0.02974 0.00092 0.38210 -0.10540 -0.37858 85 2S 0.04141 -0.18719 0.47799 -0.10922 -0.40527 86 11 C 1S 0.00859 -0.00670 0.00946 0.00942 0.01839 87 2S 0.12780 -0.27545 0.02661 0.07789 0.18557 88 2PX -0.05177 0.12836 -0.11296 -0.03309 -0.11225 89 2PY -0.04177 0.10236 0.01924 -0.02363 -0.04539 90 2PZ -0.15653 -0.03832 0.01595 -0.04718 0.02705 91 3S -0.49058 1.55719 0.22937 -0.56815 -2.13666 92 3PX 0.39176 -1.25702 -0.00115 0.33714 0.59517 93 3PY 0.09879 -0.94057 -0.45052 0.10044 0.16521 94 3PZ 0.95725 0.28054 0.05877 0.22730 -0.06604 95 4XX 0.01641 -0.03087 -0.01292 0.00987 0.05127 96 4YY 0.03388 0.05153 0.06889 0.05241 -0.00470 97 4ZZ -0.03844 -0.01917 -0.02553 -0.05314 -0.05282 98 4XY 0.03549 -0.07149 -0.07549 0.05321 -0.06477 99 4XZ 0.11563 0.00854 -0.01752 0.34106 -0.10796 100 4YZ 0.07095 0.00409 0.00551 0.12039 -0.06059 101 12 O 1S -0.00312 -0.00529 -0.00067 -0.00184 -0.01744 102 2S -0.01550 0.05869 0.11601 -0.01950 -0.24176 103 2PX 0.05584 -0.56627 -0.11946 0.04098 0.09165 104 2PY 0.04446 0.07761 -0.07093 -0.03163 -0.05805 105 2PZ 0.47406 0.06759 0.00364 0.04532 0.00588 106 3S 0.14806 0.24157 -0.00911 0.10722 0.85026 107 3PX -0.15781 1.02182 0.19332 -0.12368 -0.27276 108 3PY -0.12622 -0.15455 0.11077 -0.01400 -0.14597 109 3PZ -0.87876 -0.11398 -0.01112 -0.20352 0.07936 110 4XX -0.00436 0.05660 0.06219 0.01790 0.01641 111 4YY -0.02682 -0.01378 0.02720 -0.04056 -0.04233 112 4ZZ 0.00199 -0.01972 -0.01998 0.00720 -0.17701 113 4XY -0.01230 0.06801 0.00518 0.00183 -0.04746 114 4XZ -0.00126 -0.03041 -0.01175 0.07671 -0.01127 115 4YZ -0.08049 -0.01558 -0.01821 -0.12430 0.01636 116 13 O 1S -0.00099 0.00323 -0.00841 -0.00383 -0.02852 117 2S -0.01638 -0.03420 -0.04796 -0.04382 -0.29519 118 2PX -0.01656 -0.09597 -0.41869 -0.07862 -0.28689 119 2PY 0.00421 -0.05917 -0.27797 -0.05311 -0.21797 120 2PZ 0.19100 0.00532 0.03698 0.04122 0.04016 121 3S -0.02315 -0.02610 0.11625 0.13379 1.04402 122 3PX 0.04224 0.42634 1.19312 0.20718 0.68113 123 3PY -0.05691 0.15508 0.55876 0.09453 0.59765 124 3PZ -0.43768 -0.03440 -0.06866 -0.16570 -0.09283 125 4XX -0.01572 0.00905 0.00197 -0.00879 -0.08973 126 4YY 0.01522 -0.03458 -0.13685 0.02425 -0.14596 127 4ZZ -0.01741 0.00780 0.08409 -0.05105 -0.03121 128 4XY -0.00953 0.00442 -0.08054 -0.02426 -0.07778 129 4XZ -0.02416 0.00858 0.04957 -0.01981 0.03367 130 4YZ 0.06001 0.00986 0.04162 0.15098 -0.02273 131 14 H 1S -0.02972 0.00088 -0.38211 -0.10532 -0.37858 132 2S -0.04136 -0.18723 -0.47798 -0.10914 -0.40527 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.38985 1.40034 1.46497 1.52778 1.55678 1 1 H 1S -0.07830 0.03404 0.00696 0.21251 -0.07395 2 2S -0.15031 0.13003 0.09371 0.29990 -0.27326 3 2 C 1S -0.00905 0.00000 0.01353 0.04722 -0.01476 4 2S -0.12066 0.00944 0.16382 0.69891 -0.39251 5 2PX 0.03631 0.00527 -0.08291 0.07100 -0.05743 6 2PY 0.00198 0.01788 0.12857 0.02329 -0.06053 7 2PZ -0.01774 0.04828 0.00755 -0.01940 -0.02773 8 3S 0.36419 0.05512 -0.72513 -2.43964 0.31289 9 3PX -0.09502 -0.10151 0.75511 0.44464 0.82864 10 3PY -0.01385 -0.09809 -0.02554 -0.18287 0.04445 11 3PZ 0.24288 -0.18932 0.05081 0.09088 0.31099 12 4XX 0.00369 0.00033 -0.20169 0.02359 0.21239 13 4YY -0.01649 -0.00034 0.35605 0.04906 -0.26882 14 4ZZ -0.00377 -0.00411 -0.12690 -0.02880 0.03973 15 4XY 0.00083 -0.02100 0.06088 -0.06647 -0.01541 16 4XZ -0.01018 0.02998 0.03249 0.03114 0.00875 17 4YZ 0.04953 -0.02997 0.04686 -0.01486 0.00167 18 3 H 1S -0.00378 -0.01530 0.00524 0.22684 0.00090 19 2S 0.08068 -0.05142 0.15597 0.35154 -0.03014 20 4 C 1S 0.00905 0.00001 -0.01353 0.04720 0.01477 21 2S 0.12064 0.00963 -0.16381 0.69860 0.39263 22 2PX 0.03630 -0.00522 -0.08291 -0.07102 -0.05747 23 2PY 0.00196 -0.01790 0.12857 -0.02329 -0.06055 24 2PZ 0.01772 0.04828 -0.00751 -0.01941 0.02773 25 3S -0.36405 0.05448 0.72511 -2.43876 -0.31330 26 3PX -0.09489 0.10133 0.75514 -0.44482 0.82866 27 3PY -0.01372 0.09812 -0.02549 0.18297 0.04459 28 3PZ -0.24284 -0.18933 -0.05089 0.09101 -0.31104 29 4XX -0.00370 0.00032 0.20169 0.02364 -0.21239 30 4YY 0.01648 -0.00031 -0.35606 0.04900 0.26883 31 4ZZ 0.00378 -0.00410 0.12690 -0.02880 -0.03973 32 4XY -0.00084 -0.02099 -0.06088 -0.06646 0.01539 33 4XZ -0.01018 -0.02998 0.03255 -0.03116 0.00871 34 4YZ 0.04953 0.02997 0.04676 0.01485 0.00174 35 5 H 1S 0.07829 0.03410 -0.00696 0.21243 0.07401 36 2S 0.15030 0.13012 -0.09367 0.29975 0.27336 37 6 H 1S 0.00379 -0.01525 -0.00523 0.22678 -0.00086 38 2S -0.08063 -0.05135 -0.15598 0.35153 0.03019 39 7 C 1S 0.00240 0.00055 -0.00978 -0.02464 -0.01054 40 2S 0.01493 0.03327 -0.08579 -0.24303 -0.35936 41 2PX 0.01076 0.01222 0.00782 -0.05979 -0.14218 42 2PY 0.00210 0.01426 0.07604 0.04203 -0.03596 43 2PZ 0.00565 -0.02503 0.00377 0.00804 -0.01977 44 3S -0.34137 -0.11870 -0.11238 -1.21527 -1.34577 45 3PX 0.02565 -0.13106 1.29769 2.01168 1.84101 46 3PY 0.02446 -0.07269 -0.46323 0.90527 0.94357 47 3PZ -0.10927 0.14217 -0.06870 0.13366 0.14186 48 4XX 0.01755 -0.00231 0.01811 0.06895 0.10594 49 4YY -0.12733 0.13192 -0.02768 -0.09510 -0.08134 50 4ZZ 0.10367 -0.12897 -0.01655 -0.00203 -0.02765 51 4XY 0.03873 -0.03199 -0.00912 -0.01997 0.05657 52 4XZ -0.20558 0.16771 0.02519 -0.03392 -0.01911 53 4YZ 0.34554 -0.36012 -0.00714 -0.04426 -0.07118 54 8 O 1S -0.00361 0.00062 -0.00168 -0.04675 -0.04818 55 2S -0.04937 -0.00550 0.14046 -0.77394 -0.89693 56 2PX 0.00013 -0.02367 0.05852 0.04391 0.01837 57 2PY -0.00538 0.01299 0.14971 -0.04320 -0.08356 58 2PZ 0.06014 -0.05909 0.02833 -0.02833 -0.04747 59 3S 0.19093 -0.01056 -0.22755 2.65124 2.87748 60 3PX 0.00236 0.05505 -0.31713 -0.28760 -0.15648 61 3PY 0.03148 0.01326 -0.11999 0.85815 0.90823 62 3PZ 0.10596 -0.11754 -0.02551 0.20063 0.21291 63 4XX 0.01207 -0.00560 0.08101 -0.02182 -0.05514 64 4YY 0.05074 -0.07110 0.03778 -0.29474 -0.31985 65 4ZZ -0.10150 0.07559 -0.04245 -0.22108 -0.22091 66 4XY 0.01849 -0.02846 0.03120 0.04212 -0.03295 67 4XZ -0.14024 0.12719 0.01209 -0.00801 -0.02771 68 4YZ -0.16917 0.19752 0.01545 -0.00130 0.02753 69 9 O 1S -0.00726 0.00123 -0.04386 -0.04497 -0.04490 70 2S -0.09078 0.02260 -0.87418 -0.74742 -0.55155 71 2PX 0.03209 0.00030 -0.24827 -0.11497 0.03540 72 2PY 0.04606 -0.01688 0.14668 0.15244 0.10906 73 2PZ -0.03078 0.05091 0.03635 0.03279 0.03166 74 3S 0.29208 -0.06059 2.37463 2.19219 1.86038 75 3PX -0.07300 0.01086 0.67186 0.31105 0.02731 76 3PY -0.12096 0.02923 -0.60932 -0.82626 -0.78051 77 3PZ -0.06628 0.01293 -0.13191 -0.16413 -0.16091 78 4XX -0.03607 0.00796 -0.34437 -0.29585 -0.22772 79 4YY 0.02701 -0.03731 -0.27990 -0.22552 -0.13985 80 4ZZ -0.06824 0.04605 -0.02440 -0.03022 -0.05658 81 4XY -0.06788 0.05942 0.04624 0.01446 0.01938 82 4XZ 0.28967 -0.29542 0.01008 0.00937 -0.04141 83 4YZ -0.15516 0.14087 -0.04085 -0.04723 -0.01822 84 10 H 1S -0.06289 0.00900 -0.04616 -0.12140 -0.20598 85 2S -0.05864 0.00315 0.03064 0.04161 0.01292 86 11 C 1S -0.00240 0.00055 0.00978 -0.02463 0.01054 87 2S -0.01490 0.03324 0.08579 -0.24310 0.35932 88 2PX 0.01075 -0.01221 0.00782 0.05983 -0.14217 89 2PY 0.00208 -0.01427 0.07604 -0.04203 -0.03599 90 2PZ -0.00565 -0.02504 -0.00377 0.00803 0.01977 91 3S 0.34128 -0.11831 0.11229 -1.21573 1.34529 92 3PX 0.02584 0.13093 1.29770 -2.01195 1.84058 93 3PY 0.02448 0.07269 -0.46322 -0.90538 0.94343 94 3PZ 0.10924 0.14220 0.06881 0.13358 -0.14173 95 4XX -0.01754 -0.00231 -0.01811 0.06899 -0.10591 96 4YY 0.12731 0.13194 0.02768 -0.09511 0.08129 97 4ZZ -0.10367 -0.12900 0.01654 -0.00207 0.02765 98 4XY -0.03875 -0.03201 0.00911 -0.01996 -0.05656 99 4XZ -0.20554 -0.16773 0.02516 0.03391 -0.01909 100 4YZ 0.34547 0.36017 -0.00713 0.04429 -0.07119 101 12 O 1S 0.00361 0.00062 0.00168 -0.04676 0.04817 102 2S 0.04936 -0.00546 -0.14048 -0.77408 0.89674 103 2PX 0.00016 0.02366 0.05852 -0.04391 0.01837 104 2PY -0.00538 -0.01300 0.14971 0.04319 -0.08356 105 2PZ -0.06014 -0.05910 -0.02832 -0.02834 0.04749 106 3S -0.19093 -0.01072 0.22763 2.65171 -2.87683 107 3PX 0.00230 -0.05501 -0.31714 0.28763 -0.15645 108 3PY 0.03149 -0.01321 -0.12002 -0.85828 0.90803 109 3PZ -0.10594 -0.11757 0.02548 0.20069 -0.21290 110 4XX -0.01207 -0.00559 -0.08101 -0.02180 0.05513 111 4YY -0.05074 -0.07110 -0.03779 -0.29479 0.31979 112 4ZZ 0.10148 0.07563 0.04244 -0.22114 0.22085 113 4XY -0.01848 -0.02844 -0.03120 0.04210 0.03294 114 4XZ -0.14022 -0.12721 0.01206 0.00802 -0.02772 115 4YZ -0.16914 -0.19755 0.01544 0.00128 0.02754 116 13 O 1S 0.00726 0.00124 0.04386 -0.04499 0.04489 117 2S 0.09085 0.02262 0.87417 -0.74756 0.55135 118 2PX 0.03208 -0.00025 -0.24827 0.11495 0.03543 119 2PY 0.04608 0.01691 0.14667 -0.15247 0.10901 120 2PZ 0.03077 0.05091 -0.03636 0.03282 -0.03166 121 3S -0.29228 -0.06069 -2.37459 2.19268 -1.85978 122 3PX -0.07300 -0.01099 0.67187 -0.31104 0.02723 123 3PY -0.12103 -0.02931 -0.60929 0.82644 -0.78028 124 3PZ 0.06629 0.01294 0.13195 -0.16421 0.16088 125 4XX 0.03607 0.00794 0.34436 -0.29591 0.22764 126 4YY -0.02698 -0.03731 0.27988 -0.22555 0.13981 127 4ZZ 0.06826 0.04610 0.02440 -0.03025 0.05656 128 4XY 0.06788 0.05946 -0.04623 0.01446 -0.01938 129 4XZ 0.28962 0.29546 0.01012 -0.00937 -0.04143 130 4YZ -0.15514 -0.14089 -0.04087 0.04720 -0.01820 131 14 H 1S 0.06291 0.00907 0.04616 -0.12147 0.20594 132 2S 0.05865 0.00321 -0.03065 0.04158 -0.01291 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.58086 1.65823 1.65995 1.70084 1.72443 1 1 H 1S 0.31012 0.24792 -0.12850 0.04762 -0.16018 2 2S 0.31763 0.37783 -0.03922 -0.00296 -0.21505 3 2 C 1S 0.08052 0.00194 -0.02580 -0.00312 -0.00644 4 2S 1.30346 -0.07470 -0.12461 -0.03504 -0.04273 5 2PX -0.14491 0.00303 -0.39225 -0.02672 0.01069 6 2PY -0.11816 -0.02064 -0.01146 -0.00431 -0.01745 7 2PZ -0.00430 0.14665 -0.01361 0.01932 -0.01393 8 3S -4.51388 -0.09311 0.70930 0.16624 0.33364 9 3PX -0.26337 -0.01041 0.45315 -0.00538 0.00731 10 3PY 0.79476 0.23334 -0.04150 0.02513 -0.15693 11 3PZ -0.06082 -1.49941 0.01041 -0.16805 0.61783 12 4XX -0.02347 0.08118 0.00758 -0.02519 -0.05160 13 4YY -0.01395 -0.09974 -0.13000 -0.00909 0.06156 14 4ZZ 0.11778 0.01867 0.10022 0.03060 -0.00788 15 4XY -0.06346 0.00230 -0.27531 -0.05054 -0.01519 16 4XZ -0.03365 -0.09856 -0.06961 0.23251 0.20761 17 4YZ 0.00044 0.08918 0.01673 -0.02292 0.04548 18 3 H 1S 0.28700 -0.21675 -0.08220 -0.07223 0.12744 19 2S 0.26633 -0.50098 -0.01691 -0.04177 0.16866 20 4 C 1S -0.08053 -0.00218 -0.02578 -0.00312 0.00644 21 2S -1.30354 0.07359 -0.12524 -0.03501 0.04276 22 2PX -0.14487 0.00675 0.39220 0.02672 0.01071 23 2PY -0.11815 -0.02049 0.01166 0.00434 -0.01746 24 2PZ 0.00430 -0.14677 -0.01222 0.01932 0.01391 25 3S 4.51410 0.09930 0.70819 0.16600 -0.33349 26 3PX -0.26347 -0.01513 -0.45295 0.00546 0.00749 27 3PY 0.79470 0.23338 0.03923 -0.02526 -0.15674 28 3PZ 0.06090 1.49945 -0.00382 -0.16805 -0.61780 29 4XX 0.02347 -0.08108 0.00834 -0.02517 0.05159 30 4YY 0.01394 0.09842 -0.13093 -0.00914 -0.06155 31 4ZZ -0.11777 -0.01767 0.10040 0.03062 0.00788 32 4XY 0.06347 -0.00487 -0.27529 -0.05051 0.01515 33 4XZ -0.03365 -0.09790 0.07049 -0.23251 0.20763 34 4YZ 0.00047 0.08904 -0.01763 0.02292 0.04546 35 5 H 1S -0.31014 -0.24911 -0.12614 0.04764 0.16016 36 2S -0.31766 -0.37817 -0.03562 -0.00299 0.21507 37 6 H 1S -0.28704 0.21598 -0.08423 -0.07222 -0.12745 38 2S -0.26640 0.50079 -0.02164 -0.04180 -0.16859 39 7 C 1S -0.02283 0.00198 -0.00461 0.00076 -0.00169 40 2S 0.01874 -0.05788 0.37559 0.03055 0.01036 41 2PX 0.06833 -0.03631 0.17152 0.01244 0.02262 42 2PY -0.02916 -0.01390 -0.07404 0.01134 -0.00073 43 2PZ -0.00619 0.00824 -0.01085 -0.01674 -0.03868 44 3S 0.33753 -0.00621 -0.88262 0.00614 -0.12302 45 3PX 0.66509 0.25883 -0.93203 -0.15270 -0.24811 46 3PY 0.68563 -0.16070 0.44701 -0.06123 0.30702 47 3PZ 0.17426 0.51425 0.05735 0.11034 -0.15812 48 4XX -0.15747 0.02027 -0.28761 -0.00971 0.00167 49 4YY 0.01448 -0.06179 0.15619 0.01069 0.03532 50 4ZZ 0.16322 0.04467 0.13440 0.00007 -0.04204 51 4XY -0.05881 -0.03379 -0.06012 -0.03978 -0.00523 52 4XZ -0.00739 0.36825 -0.03295 0.07159 -0.15821 53 4YZ 0.00098 0.15052 0.00705 -0.00585 -0.10337 54 8 O 1S -0.01846 0.00024 -0.00750 0.00233 -0.00552 55 2S -0.45188 0.02424 -0.42833 0.03454 -0.10370 56 2PX -0.00010 0.02698 -0.10382 -0.01306 -0.01548 57 2PY -0.15355 -0.01852 -0.22819 0.01012 0.00487 58 2PZ 0.00274 0.09411 -0.04347 -0.01102 -0.08243 59 3S 1.26323 -0.04594 1.01860 -0.11111 0.35152 60 3PX -0.05753 -0.08621 0.30357 0.03144 0.09115 61 3PY 0.46633 0.03566 0.39145 -0.03527 0.06608 62 3PZ 0.04810 -0.17364 0.07926 -0.01950 0.12834 63 4XX -0.18541 0.01554 -0.13496 0.03400 -0.01596 64 4YY -0.17803 0.06695 -0.15455 -0.00337 -0.09602 65 4ZZ 0.06699 -0.07034 0.04462 -0.00367 0.04646 66 4XY 0.13320 -0.06221 0.13221 -0.01310 -0.00228 67 4XZ 0.05993 0.24969 0.04356 0.14919 -0.08498 68 4YZ -0.08385 -0.15992 -0.05015 0.02878 0.18713 69 9 O 1S 0.00243 -0.00717 0.00687 0.00292 0.00678 70 2S -0.01178 -0.06058 0.10528 0.01283 0.08845 71 2PX -0.04624 0.01846 -0.00357 -0.01098 0.00265 72 2PY -0.00720 0.00315 -0.07310 0.00147 -0.00558 73 2PZ -0.01083 0.03444 -0.02204 0.00654 -0.01132 74 3S -0.05674 0.26320 -0.44702 -0.08542 -0.33769 75 3PX 0.01457 0.00762 -0.01730 0.00488 -0.08572 76 3PY -0.09180 -0.07314 0.18294 0.03836 0.05732 77 3PZ -0.01438 -0.11191 0.04899 0.01090 0.08003 78 4XX 0.10303 -0.05693 0.23196 0.00308 0.07292 79 4YY -0.20793 -0.09134 -0.19986 -0.15327 -0.14968 80 4ZZ 0.11387 0.09658 0.04722 0.16322 0.13766 81 4XY -0.04894 -0.03095 -0.07297 -0.09614 -0.10167 82 4XZ 0.03011 0.18615 -0.01896 0.42558 0.40117 83 4YZ -0.09184 0.27685 -0.08738 0.42788 0.37379 84 10 H 1S 0.03141 -0.02372 0.01318 0.01264 -0.00192 85 2S 0.05782 0.00424 -0.07210 -0.01095 -0.01617 86 11 C 1S 0.02283 -0.00203 -0.00459 0.00077 0.00169 87 2S -0.01872 0.06136 0.37506 0.03054 -0.01029 88 2PX 0.06832 -0.03794 -0.17118 -0.01243 0.02261 89 2PY -0.02914 -0.01317 0.07416 -0.01134 -0.00074 90 2PZ 0.00619 -0.00835 -0.01077 -0.01674 0.03869 91 3S -0.33715 -0.00185 -0.88262 0.00618 0.12270 92 3PX 0.66542 0.26743 0.92957 0.15263 -0.24806 93 3PY 0.68557 -0.16551 -0.44538 0.06125 0.30731 94 3PZ -0.17421 -0.51355 0.06223 0.11035 0.15804 95 4XX 0.15745 -0.02299 -0.28742 -0.00970 -0.00171 96 4YY -0.01445 0.06324 0.15560 0.01067 -0.03530 97 4ZZ -0.16322 -0.04336 0.13482 0.00008 0.04205 98 4XY 0.05880 0.03324 -0.06044 -0.03978 0.00523 99 4XZ -0.00740 0.36856 0.02947 -0.07159 -0.15821 100 4YZ 0.00100 0.15046 -0.00847 0.00585 -0.10337 101 12 O 1S 0.01846 -0.00032 -0.00750 0.00233 0.00552 102 2S 0.45195 -0.02851 -0.42805 0.03455 0.10375 103 2PX -0.00010 0.02794 0.10356 0.01305 -0.01547 104 2PY -0.15354 -0.01631 0.22835 -0.01012 0.00487 105 2PZ -0.00276 -0.09452 -0.04257 -0.01102 0.08243 106 3S -1.26349 0.05629 1.01801 -0.11113 -0.35172 107 3PX -0.05757 -0.08908 -0.30274 -0.03142 0.09115 108 3PY 0.46642 0.03174 -0.39174 0.03527 0.06612 109 3PZ -0.04811 0.17442 0.07759 -0.01951 -0.12833 110 4XX 0.18540 -0.01687 -0.13482 0.03401 0.01595 111 4YY 0.17805 -0.06848 -0.15389 -0.00337 0.09603 112 4ZZ -0.06695 0.07075 0.04397 -0.00368 -0.04643 113 4XY -0.13319 0.06344 0.13162 -0.01309 0.00231 114 4XZ 0.05995 0.24925 -0.04599 -0.14919 -0.08497 115 4YZ -0.08386 -0.15943 0.05167 -0.02877 0.18714 116 13 O 1S -0.00242 0.00724 0.00681 0.00292 -0.00679 117 2S 0.01197 0.06171 0.10470 0.01283 -0.08855 118 2PX -0.04626 0.01846 0.00341 0.01098 0.00266 119 2PY -0.00716 0.00387 0.07306 -0.00147 -0.00559 120 2PZ 0.01083 -0.03465 -0.02173 0.00654 0.01132 121 3S 0.05615 -0.26783 -0.44449 -0.08538 0.33802 122 3PX 0.01466 0.00792 0.01720 -0.00487 -0.08583 123 3PY -0.09199 -0.07491 -0.18224 -0.03835 0.05737 124 3PZ 0.01440 0.11238 0.04796 0.01090 -0.08005 125 4XX -0.10295 0.05916 0.23141 0.00310 -0.07298 126 4YY 0.20796 0.08950 -0.20073 -0.15329 0.14965 127 4ZZ -0.11385 -0.09613 0.04815 0.16321 -0.13764 128 4XY 0.04894 0.03025 -0.07327 -0.09612 0.10166 129 4XZ 0.03014 0.18631 0.01715 -0.42556 0.40120 130 4YZ -0.09189 0.27766 0.08474 -0.42785 0.37382 131 14 H 1S -0.03137 0.02384 0.01296 0.01264 0.00192 132 2S -0.05782 -0.00490 -0.07206 -0.01095 0.01616 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.74376 1.76760 1.78070 1.78777 1.82663 1 1 H 1S 0.00774 0.03169 0.08305 -0.00705 0.13598 2 2S 0.07312 -0.09133 0.12403 -0.01778 0.14914 3 2 C 1S 0.00640 0.02942 0.00779 0.00553 -0.01526 4 2S 0.04790 0.36952 0.22923 0.11033 0.01598 5 2PX 0.06962 -0.00038 -0.06228 -0.06755 -0.09430 6 2PY -0.01188 -0.02579 0.01029 -0.00241 -0.04657 7 2PZ 0.03101 -0.03365 0.01208 -0.00827 0.01290 8 3S -1.23630 -1.77327 -0.69602 -0.45765 0.55394 9 3PX 1.15114 -0.66451 0.55632 0.46998 0.10143 10 3PY 0.10312 1.04127 -0.03341 -0.02769 -0.15787 11 3PZ -0.12448 0.46659 -0.14594 0.14181 -0.69839 12 4XX 0.03295 0.20694 -0.06799 -0.00842 0.01086 13 4YY -0.11834 -0.40583 0.01904 0.05378 0.00096 14 4ZZ 0.06718 0.17841 -0.00202 -0.07638 -0.02281 15 4XY 0.14368 -0.08735 -0.12059 -0.04047 -0.01770 16 4XZ 0.01323 -0.02140 0.10790 -0.18061 -0.27210 17 4YZ 0.00976 -0.08201 -0.02987 0.05151 0.01848 18 3 H 1S -0.00801 0.16161 0.02019 0.12207 -0.22501 19 2S -0.04525 0.13946 -0.00098 0.02123 -0.11085 20 4 C 1S 0.00642 -0.02942 0.00779 0.00553 0.01526 21 2S 0.04805 -0.36961 0.22908 0.11041 -0.01602 22 2PX -0.06962 -0.00041 0.06227 0.06757 -0.09434 23 2PY 0.01188 -0.02578 -0.01032 0.00242 -0.04657 24 2PZ 0.03106 0.03366 0.01210 -0.00827 -0.01290 25 3S -1.23711 1.77316 -0.69546 -0.45768 -0.55378 26 3PX -1.15091 -0.66474 -0.55670 -0.46971 0.10165 27 3PY -0.10354 1.04129 0.03392 0.02748 -0.15804 28 3PZ -0.12487 -0.46646 -0.14617 0.14186 0.69840 29 4XX 0.03305 -0.20690 -0.06809 -0.00838 -0.01085 30 4YY -0.11851 0.40582 0.01923 0.05367 -0.00099 31 4ZZ 0.06725 -0.17843 -0.00209 -0.07633 0.02286 32 4XY 0.14365 0.08745 -0.12051 -0.04056 0.01771 33 4XZ -0.01321 -0.02133 -0.10797 0.18062 -0.27206 34 4YZ -0.00980 -0.08194 0.02981 -0.05147 0.01850 35 5 H 1S 0.00783 -0.03173 0.08304 -0.00708 -0.13599 36 2S 0.07328 0.09133 0.12411 -0.01776 -0.14916 37 6 H 1S -0.00800 -0.16159 0.02015 0.12207 0.22499 38 2S -0.04537 -0.13952 -0.00104 0.02125 0.11083 39 7 C 1S -0.01706 0.01005 -0.02415 -0.02040 -0.00799 40 2S -0.26282 0.14434 -0.16551 -0.16107 -0.02658 41 2PX 0.06467 -0.03486 0.03341 0.01367 -0.02305 42 2PY -0.12471 0.06291 -0.02466 -0.05302 -0.03649 43 2PZ -0.02613 0.00747 0.00658 -0.01377 0.01286 44 3S 0.39051 0.79635 1.40324 1.17068 0.19235 45 3PX 0.37958 0.73158 -0.53145 -0.44050 -0.57880 46 3PY 2.64548 -1.99649 0.75738 0.66315 -0.05546 47 3PZ 0.52620 -0.50040 0.21040 -0.00404 0.25959 48 4XX 0.14918 -0.09348 0.08511 0.05564 -0.02959 49 4YY -0.10180 0.06249 0.05567 0.08758 0.07160 50 4ZZ 0.00459 0.01452 -0.15702 -0.16431 -0.07120 51 4XY 0.12439 0.14258 -0.17183 -0.08997 -0.16237 52 4XZ 0.01373 -0.02980 0.02266 -0.11515 0.09088 53 4YZ -0.02780 -0.01285 0.08105 0.01945 0.11161 54 8 O 1S -0.04754 0.04140 0.00140 0.00062 0.00554 55 2S -0.90314 0.76177 0.00762 -0.02515 -0.00466 56 2PX 0.09635 0.04219 -0.08326 -0.05492 -0.10575 57 2PY -0.14323 0.05805 -0.00531 -0.02788 -0.04073 58 2PZ -0.02573 -0.00978 0.02828 -0.04316 0.03763 59 3S 3.18858 -2.71444 -0.00305 0.03292 -0.18113 60 3PX 0.08279 -0.39424 0.19928 0.14932 0.21087 61 3PY 0.87720 -0.70051 -0.08326 -0.06372 -0.05442 62 3PZ 0.16721 -0.09932 -0.05967 0.05132 -0.11315 63 4XX -0.16563 0.08803 0.37386 0.25858 0.20034 64 4YY -0.22828 0.18998 0.00000 -0.09586 -0.06039 65 4ZZ -0.15884 0.17823 -0.36913 -0.18548 -0.13011 66 4XY -0.29788 0.20813 -0.01588 0.10257 0.19376 67 4XZ -0.00494 -0.05945 0.33025 -0.43468 -0.45214 68 4YZ -0.00929 0.06678 -0.06556 0.22167 0.07000 69 9 O 1S 0.01986 -0.02743 0.03202 0.02451 0.01235 70 2S 0.57893 -0.39091 0.29971 0.26147 0.03005 71 2PX 0.13560 0.00343 -0.06416 -0.04046 -0.06954 72 2PY -0.11711 0.04433 0.02358 -0.00137 0.02145 73 2PZ -0.02721 0.00331 -0.00835 0.01217 0.05405 74 3S -1.79047 1.56070 -1.40228 -1.15977 -0.37780 75 3PX -0.61501 0.37450 -0.23657 -0.21780 0.00666 76 3PY 0.19392 -0.26829 0.36345 0.30435 0.17223 77 3PZ 0.04456 -0.02730 0.07440 0.06967 -0.07467 78 4XX 0.30824 -0.35777 0.15528 0.18119 0.10690 79 4YY 0.06237 0.04585 0.21097 0.00944 -0.09677 80 4ZZ -0.03071 0.06192 -0.16788 -0.02655 0.01841 81 4XY 0.00598 0.03740 -0.01106 -0.03473 -0.02334 82 4XZ 0.03373 0.04866 -0.05340 0.03358 -0.11816 83 4YZ 0.02792 0.05733 -0.09490 0.20204 0.17521 84 10 H 1S -0.04111 0.00127 0.09436 0.05587 0.03969 85 2S 0.07197 0.00920 -0.04543 -0.04364 -0.05740 86 11 C 1S -0.01706 -0.01005 -0.02416 -0.02039 0.00800 87 2S -0.26278 -0.14438 -0.16561 -0.16094 0.02663 88 2PX -0.06465 -0.03487 -0.03342 -0.01368 -0.02304 89 2PY 0.12469 0.06296 0.02469 0.05299 -0.03655 90 2PZ -0.02613 -0.00749 0.00657 -0.01377 -0.01285 91 3S 0.39077 -0.79660 1.40291 1.17065 -0.19258 92 3PX -0.37994 0.73138 0.53165 0.44058 -0.57902 93 3PY -2.64475 -1.99714 -0.75851 -0.66238 -0.05502 94 3PZ 0.52613 0.50049 0.21068 -0.00420 -0.25970 95 4XX 0.14915 0.09349 0.08519 0.05556 0.02957 96 4YY -0.10179 -0.06252 0.05560 0.08762 -0.07165 97 4ZZ 0.00461 -0.01449 -0.15702 -0.16430 0.07127 98 4XY 0.12445 -0.14247 -0.17187 -0.08996 0.16238 99 4XZ -0.01376 -0.02974 -0.02265 0.11519 0.09088 100 4YZ 0.02778 -0.01279 -0.08106 -0.01947 0.11164 101 12 O 1S -0.04753 -0.04141 0.00137 0.00064 -0.00554 102 2S -0.90287 -0.76207 0.00721 -0.02490 0.00481 103 2PX -0.09638 0.04213 0.08326 0.05494 -0.10576 104 2PY 0.14322 0.05811 0.00533 0.02787 -0.04081 105 2PZ -0.02571 0.00973 0.02830 -0.04316 -0.03761 106 3S 3.18763 2.71545 -0.00154 0.03198 0.18074 107 3PX -0.08261 -0.39421 -0.19944 -0.14928 0.21094 108 3PY -0.87697 -0.70081 0.08287 0.06396 -0.05431 109 3PZ 0.16713 0.09943 -0.05962 0.05127 0.11313 110 4XX -0.16560 -0.08819 0.37383 0.25858 -0.20034 111 4YY -0.22819 -0.19008 -0.00008 -0.09580 0.06041 112 4ZZ -0.15879 -0.17814 -0.36925 -0.18538 0.13018 113 4XY -0.29785 -0.20819 -0.01604 0.10269 -0.19368 114 4XZ 0.00479 -0.05913 -0.33035 0.43467 -0.45208 115 4YZ 0.00932 0.06666 0.06561 -0.22166 0.06997 116 13 O 1S 0.01985 0.02742 0.03203 0.02451 -0.01236 117 2S 0.57876 0.39103 0.29992 0.26132 -0.03019 118 2PX -0.13560 0.00336 0.06416 0.04047 -0.06955 119 2PY 0.11709 0.04439 -0.02356 0.00135 0.02141 120 2PZ -0.02723 -0.00331 -0.00836 0.01217 -0.05405 121 3S -1.78979 -1.56092 -1.40308 -1.15925 0.37831 122 3PX 0.61485 0.37464 0.23677 0.21766 0.00656 123 3PY -0.19378 -0.26827 -0.36356 -0.30428 0.17237 124 3PZ 0.04458 0.02732 0.07444 0.06969 0.07464 125 4XX 0.30810 0.35786 0.15545 0.18109 -0.10706 126 4YY 0.06238 -0.04597 0.21098 0.00944 0.09685 127 4ZZ -0.03070 -0.06184 -0.16792 -0.02654 -0.01839 128 4XY 0.00600 -0.03740 -0.01107 -0.03473 0.02335 129 4XZ -0.03375 0.04863 0.05343 -0.03358 -0.11817 130 4YZ -0.02791 0.05721 0.09498 -0.20204 0.17516 131 14 H 1S -0.04111 -0.00132 0.09436 0.05588 -0.03969 132 2S 0.07198 -0.00917 -0.04542 -0.04367 0.05741 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.83162 1.90082 1.90491 1.91434 1.92362 1 1 H 1S -0.13180 -0.20557 -0.28748 -0.28162 0.36689 2 2S -0.18001 0.09946 -0.07593 -0.10151 0.06907 3 2 C 1S -0.01499 -0.04525 -0.08931 -0.00602 0.10432 4 2S 0.05402 0.16948 -0.81139 0.06417 0.89885 5 2PX -0.16940 -0.02448 -0.00959 0.04445 0.06634 6 2PY -0.12007 -0.11412 -0.03074 -0.06364 -0.02788 7 2PZ -0.02700 -0.00836 0.00967 0.03438 0.00403 8 3S 0.44439 0.57698 4.20684 -0.42887 -5.01806 9 3PX 0.15662 -0.11100 -0.01994 0.61049 0.18072 10 3PY 0.07189 0.00799 -1.07994 0.42693 1.02122 11 3PZ 0.42244 -0.19413 -0.28837 0.23513 0.02627 12 4XX 0.05650 -0.35827 -0.13222 -0.06275 -0.00653 13 4YY -0.09327 0.08331 0.05937 -0.24352 0.12559 14 4ZZ 0.02745 0.24844 0.10167 0.30059 -0.11023 15 4XY -0.05732 0.35195 -0.11591 -0.01566 0.11461 16 4XZ 0.10945 0.12395 -0.04167 -0.26625 0.02250 17 4YZ 0.02322 -0.04431 -0.00862 0.13477 0.00494 18 3 H 1S 0.07199 -0.30937 -0.37993 -0.00919 0.36062 19 2S 0.03790 0.00891 -0.18913 -0.04293 0.02297 20 4 C 1S 0.01499 -0.04527 0.08931 -0.00602 -0.10431 21 2S -0.05400 0.16934 0.81139 0.06419 -0.89891 22 2PX -0.16937 0.02450 -0.00958 -0.04445 0.06633 23 2PY -0.12008 0.11412 -0.03075 0.06362 -0.02790 24 2PZ 0.02698 -0.00833 -0.00969 0.03440 -0.00405 25 3S -0.44451 0.57795 -4.20681 -0.42900 5.01815 26 3PX 0.15651 0.11109 -0.01987 -0.61056 0.18091 27 3PY 0.07202 -0.00772 -1.07994 -0.42699 1.02132 28 3PZ -0.42246 -0.19419 0.28816 0.23477 -0.02597 29 4XX -0.05649 -0.35828 0.13223 -0.06271 0.00661 30 4YY 0.09328 0.08326 -0.05935 -0.24347 -0.12554 31 4ZZ -0.02747 0.24850 -0.10170 0.30050 0.11010 32 4XY 0.05729 0.35193 0.11589 -0.01567 -0.11464 33 4XZ 0.10946 -0.12394 -0.04171 0.26632 0.02250 34 4YZ 0.02325 0.04425 -0.00855 -0.13486 0.00486 35 5 H 1S 0.13182 -0.20566 0.28756 -0.28153 -0.36685 36 2S 0.18004 0.09948 0.07595 -0.10141 -0.06913 37 6 H 1S -0.07198 -0.30943 0.37990 -0.00923 -0.36053 38 2S -0.03788 0.00893 0.18913 -0.04297 -0.02292 39 7 C 1S -0.01439 0.01488 0.02603 0.00279 -0.02093 40 2S -0.12927 0.10667 0.36098 -0.02484 -0.55076 41 2PX -0.08404 0.00955 0.08685 0.06689 -0.05744 42 2PY -0.04596 0.05300 0.10616 0.08838 0.03575 43 2PZ -0.02753 0.04270 0.02304 -0.04290 0.01052 44 3S 0.97833 -0.58840 -2.51682 0.26695 2.34925 45 3PX -0.64108 -0.84898 -1.29874 0.32983 1.25706 46 3PY -0.34742 0.57188 0.44668 1.07316 1.91554 47 3PZ -0.20104 0.27674 0.12479 -0.03591 0.38831 48 4XX -0.03331 0.06614 -0.09678 0.04735 0.31500 49 4YY 0.16654 -0.14584 -0.07384 -0.12647 -0.25410 50 4ZZ -0.18048 0.09425 0.13521 0.13499 0.03252 51 4XY -0.21421 -0.31966 -0.23334 -0.01253 -0.08410 52 4XZ -0.10162 0.02414 -0.03715 -0.15505 -0.01276 53 4YZ 0.04092 -0.00933 -0.04902 -0.11915 -0.06260 54 8 O 1S 0.01766 -0.01255 -0.02250 -0.01979 -0.02799 55 2S 0.18705 -0.11151 -0.24289 -0.13617 -0.11228 56 2PX -0.16251 -0.06598 -0.14400 -0.00434 0.07290 57 2PY -0.01699 0.12487 0.12420 0.13236 0.20052 58 2PZ -0.03029 0.05964 0.02251 -0.02430 0.05093 59 3S -0.96646 0.73703 1.27450 0.99584 1.18461 60 3PX 0.24229 0.31566 0.48562 0.05816 -0.12598 61 3PY -0.31962 0.14779 0.28335 0.17108 0.15118 62 3PZ -0.00772 -0.04523 0.05440 0.14870 0.01445 63 4XX 0.40749 -0.02442 -0.25776 0.02418 0.09254 64 4YY -0.02470 -0.06711 -0.13779 -0.18456 -0.14076 65 4ZZ -0.25998 0.05702 0.25728 0.07263 -0.05053 66 4XY 0.16226 0.13011 0.24703 0.12488 0.10690 67 4XZ 0.32544 -0.08466 0.08961 0.16501 -0.02142 68 4YZ 0.02871 -0.10130 -0.10124 0.12620 -0.02083 69 9 O 1S 0.01954 0.02883 0.00839 0.00936 0.02792 70 2S 0.00606 0.10729 -0.07452 0.15452 0.39107 71 2PX -0.11414 -0.10381 -0.01446 0.06863 0.05131 72 2PY 0.07541 0.07212 0.10668 0.06602 0.09503 73 2PZ -0.00840 0.04069 0.02377 -0.02681 0.01419 74 3S -0.45573 -0.81904 -0.08166 -0.56773 -1.49903 75 3PX 0.02371 -0.02019 -0.02136 -0.28023 -0.55356 76 3PY 0.20208 0.17234 -0.09451 -0.10072 0.00691 77 3PZ 0.09168 -0.03543 -0.02791 0.08781 0.01044 78 4XX 0.11211 0.13363 -0.19445 -0.25861 -0.19838 79 4YY 0.02822 -0.09110 0.22923 0.41143 0.46657 80 4ZZ -0.11069 0.08320 -0.03465 -0.05675 -0.04749 81 4XY -0.07050 -0.06130 -0.06567 -0.01978 0.01241 82 4XZ 0.03763 -0.11845 -0.01028 0.14402 0.01445 83 4YZ -0.07707 0.01333 0.07449 0.05764 0.12278 84 10 H 1S 0.06650 0.11231 0.00667 0.03830 0.10308 85 2S -0.08742 -0.02597 -0.08243 0.02989 0.11569 86 11 C 1S 0.01439 0.01488 -0.02603 0.00279 0.02092 87 2S 0.12926 0.10680 -0.36096 -0.02486 0.55073 88 2PX -0.08406 -0.00958 0.08685 -0.06687 -0.05741 89 2PY -0.04594 -0.05299 0.10618 -0.08835 0.03578 90 2PZ 0.02752 0.04270 -0.02302 -0.04290 -0.01054 91 3S -0.97826 -0.58897 2.51678 0.26718 -2.34916 92 3PX -0.64098 0.84933 -1.29873 -0.32996 1.25700 93 3PY -0.34767 -0.57155 0.44684 -1.07284 1.91600 94 3PZ 0.20105 0.27674 -0.12479 -0.03589 -0.38844 95 4XX 0.03332 0.06608 0.09676 0.04734 -0.31501 96 4YY -0.16651 -0.14580 0.07386 -0.12641 0.25417 97 4ZZ 0.18044 0.09425 -0.13522 0.13493 -0.03261 98 4XY 0.21421 -0.31965 0.23335 -0.01248 0.08415 99 4XZ -0.10163 -0.02414 -0.03721 0.15500 -0.01276 100 4YZ 0.04092 0.00930 -0.04905 0.11910 -0.06260 101 12 O 1S -0.01766 -0.01254 0.02250 -0.01978 0.02800 102 2S -0.18714 -0.11151 0.24289 -0.13614 0.11238 103 2PX -0.16250 0.06600 -0.14400 0.00433 0.07289 104 2PY -0.01696 -0.12482 0.12423 -0.13229 0.20056 105 2PZ 0.03027 0.05964 -0.02250 -0.02429 -0.05096 106 3S 0.96671 0.73689 -1.27463 0.99548 -1.18512 107 3PX 0.24225 -0.31571 0.48563 -0.05809 -0.12590 108 3PY -0.31969 -0.14779 0.28336 -0.17102 0.15130 109 3PZ 0.00774 -0.04525 -0.05445 0.14864 -0.01442 110 4XX -0.40749 -0.02447 0.25778 0.02422 -0.09257 111 4YY 0.02468 -0.06709 0.13781 -0.18452 0.14081 112 4ZZ 0.25996 0.05705 -0.25732 0.07257 0.05055 113 4XY -0.16229 0.13009 -0.24702 0.12483 -0.10695 114 4XZ 0.32545 0.08467 0.08979 -0.16493 -0.02151 115 4YZ 0.02869 0.10129 -0.10122 -0.12621 -0.02086 116 13 O 1S -0.01953 0.02882 -0.00839 0.00935 -0.02793 117 2S -0.00600 0.10723 0.07449 0.15446 -0.39114 118 2PX -0.11414 0.10382 -0.01446 -0.06862 0.05131 119 2PY 0.07543 -0.07209 0.10670 -0.06599 0.09505 120 2PZ 0.00839 0.04069 -0.02376 -0.02682 -0.01420 121 3S 0.45550 -0.81882 0.08178 -0.56748 1.49935 122 3PX 0.02375 0.02009 -0.02141 0.28013 -0.55363 123 3PY 0.20202 -0.17236 -0.09452 0.10071 0.00692 124 3PZ -0.09167 -0.03543 0.02788 0.08780 -0.01046 125 4XX -0.11205 0.13368 0.19448 -0.25853 0.19842 126 4YY -0.02825 -0.09120 -0.22930 0.41129 -0.46664 127 4ZZ 0.11069 0.08322 0.03466 -0.05674 0.04748 128 4XY 0.07050 -0.06129 0.06568 -0.01977 -0.01240 129 4XZ 0.03761 0.11848 -0.01022 -0.14402 0.01444 130 4YZ -0.07706 -0.01331 0.07448 -0.05766 0.12282 131 14 H 1S -0.06650 0.11229 -0.00668 0.03828 -0.10311 132 2S 0.08741 -0.02600 0.08243 0.02990 -0.11570 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93530 1.98456 2.03360 2.05807 2.09182 1 1 H 1S 0.13394 -0.16922 -0.17549 -0.11401 0.05190 2 2S -0.01071 -0.05722 -0.03033 -0.06468 -0.02109 3 2 C 1S 0.01102 -0.00679 0.00050 -0.01279 0.00692 4 2S 0.02471 0.32036 0.03288 0.05675 0.22634 5 2PX 0.00835 0.20398 -0.00722 -0.07684 0.19226 6 2PY -0.01735 -0.10174 0.00071 -0.04059 -0.06790 7 2PZ -0.03058 -0.01568 0.00806 -0.01696 -0.01143 8 3S -0.53104 0.64064 -0.03479 0.16753 -0.30866 9 3PX 0.60755 -1.06160 -0.09057 -0.08619 -0.12328 10 3PY 0.45452 0.37530 -0.01406 0.22249 0.26732 11 3PZ -0.29589 0.19023 0.26918 0.02958 -0.00431 12 4XX 0.05249 -0.09474 -0.01158 -0.22602 0.22260 13 4YY -0.26504 -0.28333 -0.07223 -0.02307 -0.40897 14 4ZZ 0.21478 0.37222 0.07897 0.23994 0.15255 15 4XY -0.19940 0.08683 -0.04409 -0.12046 0.13565 16 4XZ 0.19261 -0.10235 0.55915 0.02904 0.03317 17 4YZ -0.21347 -0.01426 0.16470 -0.08392 -0.04735 18 3 H 1S -0.20505 -0.09933 0.18970 -0.19194 -0.00145 19 2S -0.15762 0.04810 0.06463 0.02463 -0.01496 20 4 C 1S 0.01098 -0.00679 -0.00051 0.01280 0.00692 21 2S 0.02442 0.32035 -0.03285 -0.05673 0.22639 22 2PX -0.00832 -0.20400 -0.00726 -0.07686 -0.19225 23 2PY 0.01735 0.10174 0.00073 -0.04059 0.06790 24 2PZ -0.03058 -0.01569 -0.00806 0.01697 -0.01142 25 3S -0.52936 0.64061 0.03495 -0.16765 -0.30888 26 3PX -0.60751 1.06160 -0.09037 -0.08622 0.12334 27 3PY -0.45404 -0.37534 -0.01395 0.22251 -0.26743 28 3PZ -0.29622 0.19053 -0.26917 -0.02956 -0.00426 29 4XX 0.05249 -0.09473 0.01160 0.22606 0.22256 30 4YY -0.26514 -0.28332 0.07218 0.02307 -0.40901 31 4ZZ 0.21488 0.37220 -0.07895 -0.23998 0.15263 32 4XY -0.19940 0.08682 0.04412 0.12045 0.13564 33 4XZ -0.19251 0.10236 0.55915 0.02899 -0.03321 34 4YZ 0.21344 0.01415 0.16473 -0.08391 0.04715 35 5 H 1S 0.13389 -0.16925 0.17549 0.11401 0.05181 36 2S -0.01066 -0.05736 0.03035 0.06470 -0.02110 37 6 H 1S -0.20526 -0.09928 -0.18970 0.19198 -0.00139 38 2S -0.15768 0.04819 -0.06462 -0.02463 -0.01497 39 7 C 1S 0.00175 0.00897 -0.00095 0.02613 -0.03349 40 2S 0.00741 0.20044 0.01196 0.28597 -0.24373 41 2PX 0.06196 -0.04633 0.01066 0.10321 -0.07141 42 2PY 0.01586 0.04098 -0.03698 0.14110 -0.15833 43 2PZ 0.09313 -0.01734 0.14997 0.04078 -0.01432 44 3S 0.37228 -0.39618 -0.05080 -0.61909 0.58148 45 3PX 0.56345 0.29931 -0.12596 -0.02366 0.28424 46 3PY 0.44621 -2.41200 -0.01025 -0.13654 -0.36388 47 3PZ 0.41228 -0.53521 0.22209 0.01364 -0.01000 48 4XX -0.05469 -0.15703 0.00220 -0.18361 0.05274 49 4YY -0.08825 0.09343 -0.01546 -0.18638 0.25454 50 4ZZ 0.21166 0.06632 -0.01079 0.48606 -0.45100 51 4XY 0.09931 0.15883 -0.03468 0.00093 0.10067 52 4XZ 0.18776 0.00146 0.04589 0.00669 0.02408 53 4YZ 0.02327 0.00072 0.05602 -0.15771 0.18701 54 8 O 1S -0.00695 0.03571 -0.00170 -0.00188 0.00711 55 2S -0.07053 0.43837 -0.00025 -0.00410 -0.04126 56 2PX 0.04392 0.02141 -0.00550 0.01912 -0.07845 57 2PY 0.00304 -0.08303 -0.01513 0.12202 -0.19739 58 2PZ 0.08453 -0.03309 0.07256 0.03377 -0.02716 59 3S 0.45146 -2.19162 0.02842 0.20927 -0.42733 60 3PX -0.11243 -0.27422 0.03094 0.01672 0.01845 61 3PY 0.15029 -0.42920 0.04161 0.05640 -0.05639 62 3PZ -0.15165 -0.04611 -0.17676 -0.01440 -0.04372 63 4XX 0.11209 0.30509 -0.04163 0.34929 -0.15659 64 4YY 0.00763 0.16215 0.10369 0.01345 -0.03413 65 4ZZ -0.15651 -0.21115 -0.07463 -0.30892 0.12007 66 4XY 0.06477 -0.17187 0.06319 -0.18293 0.25248 67 4XZ -0.24885 0.01669 -0.15610 -0.04502 0.04400 68 4YZ -0.16100 0.15541 -0.29622 0.03781 -0.07040 69 9 O 1S -0.00629 -0.02902 0.00208 -0.00552 -0.00842 70 2S 0.11466 -0.32802 -0.00148 0.15838 -0.25424 71 2PX 0.10637 0.00672 -0.00971 0.08895 -0.03652 72 2PY -0.04725 -0.08524 0.00189 -0.10347 0.09350 73 2PZ 0.04126 -0.02511 0.05905 -0.01945 0.02838 74 3S -0.12707 1.66353 -0.05860 -0.05911 0.59518 75 3PX -0.16798 0.46908 -0.01816 0.04679 -0.06283 76 3PY -0.03693 -0.11801 0.03265 0.11422 -0.27607 77 3PZ -0.14881 0.00089 -0.16373 0.01352 -0.08878 78 4XX -0.20950 0.02869 0.03036 -0.16775 0.11431 79 4YY 0.22957 -0.33415 -0.05924 0.05721 -0.00726 80 4ZZ 0.01943 0.12076 0.03427 0.15555 -0.21073 81 4XY 0.09191 0.03314 0.04501 0.01927 0.01423 82 4XZ -0.18587 0.03701 -0.27678 -0.01247 -0.03003 83 4YZ 0.17660 -0.12190 0.15982 -0.00265 0.09285 84 10 H 1S 0.00526 -0.03945 -0.01476 0.15718 -0.26899 85 2S 0.04094 -0.01673 -0.01408 0.01532 -0.03293 86 11 C 1S 0.00176 0.00896 0.00094 -0.02614 -0.03349 87 2S 0.00757 0.20041 -0.01198 -0.28604 -0.24370 88 2PX -0.06199 0.04634 0.01070 0.10322 0.07138 89 2PY -0.01586 -0.04097 -0.03695 0.14113 0.15832 90 2PZ 0.09313 -0.01735 -0.14998 -0.04077 -0.01428 91 3S 0.37135 -0.39607 0.05073 0.61923 0.58148 92 3PX -0.56289 -0.29938 -0.12583 -0.02369 -0.28426 93 3PY -0.44606 2.41202 -0.01005 -0.13660 0.36383 94 3PZ 0.41226 -0.53526 -0.22215 -0.01360 -0.00993 95 4XX -0.05475 -0.15702 -0.00219 0.18364 0.05273 96 4YY -0.08822 0.09345 0.01552 0.18641 0.25448 97 4ZZ 0.21167 0.06628 0.01068 -0.48614 -0.45091 98 4XY 0.09927 0.15883 0.03466 -0.00092 0.10067 99 4XZ -0.18777 -0.00147 0.04589 0.00673 -0.02403 100 4YZ -0.02328 -0.00072 0.05599 -0.15775 -0.18701 101 12 O 1S -0.00695 0.03571 0.00170 0.00188 0.00711 102 2S -0.07059 0.43839 0.00025 0.00407 -0.04125 103 2PX -0.04388 -0.02141 -0.00547 0.01914 0.07844 104 2PY -0.00302 0.08304 -0.01510 0.12205 0.19737 105 2PZ 0.08453 -0.03311 -0.07258 -0.03377 -0.02714 106 3S 0.45161 -2.19170 -0.02860 -0.20925 -0.42727 107 3PX 0.11229 0.27424 0.03089 0.01671 -0.01844 108 3PY -0.15034 0.42922 0.04166 0.05639 0.05637 109 3PZ -0.15164 -0.04608 0.17676 0.01438 -0.04376 110 4XX 0.11204 0.30506 0.04161 -0.34934 -0.15655 111 4YY 0.00761 0.16215 -0.10370 -0.01345 -0.03410 112 4ZZ -0.15645 -0.21111 0.07466 0.30894 0.12001 113 4XY 0.06479 -0.17186 -0.06312 0.18297 0.25245 114 4XZ 0.24888 -0.01670 -0.15613 -0.04504 -0.04401 115 4YZ 0.16099 -0.15543 -0.29622 0.03787 0.07046 116 13 O 1S -0.00629 -0.02902 -0.00208 0.00552 -0.00842 117 2S 0.11461 -0.32803 0.00141 -0.15841 -0.25419 118 2PX -0.10635 -0.00672 -0.00969 0.08895 0.03651 119 2PY 0.04726 0.08523 0.00187 -0.10349 -0.09348 120 2PZ 0.04125 -0.02511 -0.05905 0.01947 0.02840 121 3S -0.12694 1.66358 0.05874 0.05912 0.59509 122 3PX 0.16790 -0.46907 -0.01821 0.04682 0.06285 123 3PY 0.03691 0.11802 0.03268 0.11426 0.27604 124 3PZ -0.14880 0.00086 0.16373 -0.01355 -0.08884 125 4XX -0.20948 0.02868 -0.03030 0.16777 0.11428 126 4YY 0.22950 -0.33414 0.05920 -0.05721 -0.00727 127 4ZZ 0.01946 0.12074 -0.03432 -0.15558 -0.21068 128 4XY 0.09189 0.03314 -0.04504 -0.01926 0.01425 129 4XZ 0.18585 -0.03701 -0.27679 -0.01243 0.03014 130 4YZ -0.17660 0.12190 0.15983 -0.00268 -0.09292 131 14 H 1S 0.00526 -0.03947 0.01474 -0.15722 -0.26897 132 2S 0.04090 -0.01673 0.01406 -0.01533 -0.03293 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.19852 2.29645 2.32899 2.38497 2.40230 1 1 H 1S -0.37119 -0.40925 -0.01965 -0.07496 0.24134 2 2S 0.06082 0.00916 0.07034 0.12306 0.06914 3 2 C 1S 0.00866 0.00671 0.01569 0.02616 -0.03411 4 2S 0.03635 0.03884 0.41479 0.30606 -0.15313 5 2PX 0.03273 -0.00372 0.07323 0.02654 0.07445 6 2PY 0.00713 0.01607 -0.05303 0.03804 -0.08170 7 2PZ 0.10575 0.01249 -0.00476 0.00996 0.03280 8 3S -0.19401 -0.27403 -1.95526 -1.40846 1.29634 9 3PX 0.00246 -0.16206 0.77700 0.60367 0.12556 10 3PY 0.06995 0.12250 0.43400 0.27086 -0.56606 11 3PZ 0.18838 0.50327 0.16305 0.06741 -0.43450 12 4XX -0.04119 -0.01343 -0.21628 -0.41231 0.15566 13 4YY -0.03745 -0.05451 0.09189 0.18806 0.15077 14 4ZZ 0.08528 0.07154 0.03264 0.20439 -0.33623 15 4XY -0.09003 0.01348 -0.29738 -0.20756 -0.06735 16 4XZ 0.13007 -0.28073 -0.05535 0.01831 -0.13835 17 4YZ 0.58124 0.66060 0.07619 0.04962 -0.28780 18 3 H 1S 0.38907 0.39851 0.07776 -0.01556 -0.16287 19 2S -0.06702 -0.01442 0.11691 0.11055 -0.05372 20 4 C 1S 0.00867 -0.00672 -0.01569 0.02617 0.03410 21 2S 0.03644 -0.03882 -0.41480 0.30609 0.15293 22 2PX -0.03271 -0.00372 0.07322 -0.02649 0.07446 23 2PY -0.00716 0.01608 -0.05302 -0.03808 -0.08168 24 2PZ 0.10574 -0.01250 0.00475 0.00994 -0.03281 25 3S -0.19450 0.27410 1.95531 -1.40889 -1.29547 26 3PX -0.00241 -0.16203 0.77703 -0.60359 0.12589 27 3PY -0.07019 0.12263 0.43403 -0.27113 -0.56601 28 3PZ 0.18843 -0.50327 -0.16301 0.06772 0.43438 29 4XX -0.04122 0.01344 0.21628 -0.41238 -0.15538 30 4YY -0.03731 0.05429 -0.09192 0.18799 -0.15086 31 4ZZ 0.08517 -0.07135 -0.03262 0.20455 0.33605 32 4XY -0.09001 -0.01339 0.29740 -0.20753 0.06748 33 4XZ -0.13010 -0.28073 -0.05531 -0.01841 -0.13832 34 4YZ -0.58119 0.66069 0.07619 -0.04983 -0.28786 35 5 H 1S -0.37116 0.40930 0.01966 -0.07514 -0.24130 36 2S 0.06080 -0.00917 -0.07035 0.12298 -0.06923 37 6 H 1S 0.38905 -0.39855 -0.07778 -0.01545 0.16287 38 2S -0.06699 0.01444 -0.11690 0.11057 0.05363 39 7 C 1S -0.00426 0.00413 -0.03079 -0.01071 0.00578 40 2S -0.03508 0.01135 -0.30143 -0.17882 0.09295 41 2PX 0.01091 0.01594 0.16462 0.20626 -0.10792 42 2PY -0.01154 0.02060 0.02105 0.05209 -0.00957 43 2PZ 0.14722 0.02061 -0.00240 -0.01269 0.10672 44 3S 0.18940 0.12787 0.73751 0.24379 -0.44525 45 3PX 0.23696 -0.00119 1.56559 1.32018 -0.45936 46 3PY -0.17369 -0.08173 0.42723 0.21863 0.07698 47 3PZ 0.07699 -0.15391 0.08607 -0.02664 0.29377 48 4XX 0.04670 0.01762 -0.15197 0.01334 -0.11034 49 4YY -0.02198 -0.10190 0.20439 0.02122 0.12402 50 4ZZ -0.01796 0.09459 0.01560 0.05589 -0.00167 51 4XY 0.04782 0.01699 0.24349 0.02823 0.16400 52 4XZ -0.24596 -0.25452 0.02989 0.12912 -0.47648 53 4YZ 0.04561 0.07648 0.05494 -0.00088 -0.00962 54 8 O 1S 0.00180 -0.00115 -0.00856 -0.00900 0.00081 55 2S 0.05173 0.10370 -0.27504 0.00694 -0.11327 56 2PX 0.01436 0.02958 -0.02238 0.06038 -0.02908 57 2PY 0.00373 0.04963 -0.09964 0.02534 -0.07721 58 2PZ 0.03997 -0.01585 -0.02484 0.00257 0.01921 59 3S -0.18430 -0.20354 0.68876 0.29292 0.21835 60 3PX -0.08018 -0.06220 -0.16590 -0.33694 0.13015 61 3PY -0.01969 -0.07409 0.20564 0.11478 0.09685 62 3PZ -0.13080 0.07803 0.05247 0.05826 -0.17658 63 4XX -0.01658 -0.01029 -0.03244 -0.17417 0.04081 64 4YY 0.11222 0.01254 0.00531 0.08088 0.04320 65 4ZZ -0.07458 0.02019 -0.10810 0.05526 -0.12303 66 4XY -0.06295 -0.06685 -0.02221 -0.12380 0.05190 67 4XZ 0.02498 0.11623 0.01513 -0.07334 0.14556 68 4YZ -0.21187 0.07417 0.03296 0.08523 -0.29398 69 9 O 1S -0.00185 0.00052 -0.03849 -0.02744 0.00346 70 2S -0.04468 0.06920 -0.39118 -0.49736 0.12169 71 2PX -0.00580 0.01595 0.06100 -0.01519 0.02931 72 2PY 0.00004 -0.00900 0.03967 0.07190 -0.04706 73 2PZ 0.04483 0.02179 0.01404 0.00394 0.02337 74 3S 0.17191 -0.11775 1.32634 1.44418 -0.32924 75 3PX 0.02343 0.00514 -0.34478 -0.16173 -0.05903 76 3PY -0.01204 0.07084 -0.70133 -0.67993 0.19119 77 3PZ -0.17163 -0.06810 -0.16174 -0.08637 -0.16053 78 4XX -0.00682 -0.04734 0.11092 0.25947 -0.07977 79 4YY -0.10418 -0.05991 0.23197 0.11450 -0.08892 80 4ZZ 0.09223 0.10888 -0.53295 -0.52316 0.20667 81 4XY 0.06548 -0.01534 0.34976 0.32972 0.07699 82 4XZ -0.26708 -0.19906 0.05894 0.13400 -0.20355 83 4YZ 0.24716 0.12208 0.20363 0.06474 0.30160 84 10 H 1S -0.01500 0.09666 -0.74474 -0.72768 0.06549 85 2S 0.01487 -0.01585 0.09613 0.11374 -0.03150 86 11 C 1S -0.00426 -0.00413 0.03078 -0.01071 -0.00578 87 2S -0.03509 -0.01133 0.30144 -0.17885 -0.09284 88 2PX -0.01093 0.01596 0.16462 -0.20631 -0.10778 89 2PY 0.01152 0.02062 0.02104 -0.05211 -0.00954 90 2PZ 0.14722 -0.02062 0.00239 -0.01278 -0.10673 91 3S 0.18963 -0.12804 -0.73755 0.24390 0.44519 92 3PX -0.23709 -0.00109 1.56563 -1.32035 -0.45855 93 3PY 0.17374 -0.08179 0.42727 -0.21860 0.07708 94 3PZ 0.07696 0.15392 -0.08605 -0.02693 -0.29378 95 4XX 0.04673 -0.01761 0.15197 0.01339 0.11036 96 4YY -0.02204 0.10194 -0.20439 0.02115 -0.12404 97 4ZZ -0.01792 -0.09467 -0.01560 0.05590 0.00161 98 4XY 0.04779 -0.01698 -0.24350 0.02813 -0.16400 99 4XZ 0.24595 -0.25453 0.02985 -0.12943 -0.47645 100 4YZ -0.04557 0.07644 0.05492 0.00086 -0.00966 101 12 O 1S 0.00180 0.00115 0.00856 -0.00900 -0.00081 102 2S 0.05179 -0.10378 0.27503 0.00700 0.11327 103 2PX -0.01438 0.02961 -0.02237 -0.06039 -0.02905 104 2PY -0.00377 0.04966 -0.09963 -0.02539 -0.07718 105 2PZ 0.03998 0.01584 0.02484 0.00255 -0.01921 106 3S -0.18442 0.20369 -0.68877 0.29282 -0.21853 107 3PX 0.08022 -0.06227 -0.16592 0.33699 0.12994 108 3PY 0.01973 -0.07413 0.20564 -0.11472 0.09692 109 3PZ -0.13080 -0.07801 -0.05246 0.05841 0.17656 110 4XX -0.01655 0.01028 0.03244 -0.17419 -0.04071 111 4YY 0.11224 -0.01258 -0.00533 0.08083 -0.04328 112 4ZZ -0.07460 -0.02017 0.10811 0.05535 0.12302 113 4XY -0.06301 0.06691 0.02222 -0.12382 -0.05179 114 4XZ -0.02496 0.11620 0.01514 0.07342 0.14553 115 4YZ 0.21185 0.07417 0.03291 -0.08546 -0.29396 116 13 O 1S -0.00184 -0.00052 0.03849 -0.02744 -0.00344 117 2S -0.04465 -0.06925 0.39118 -0.49742 -0.12134 118 2PX 0.00581 0.01597 0.06101 0.01520 0.02929 119 2PY -0.00005 -0.00901 0.03967 -0.07193 -0.04701 120 2PZ 0.04482 -0.02178 -0.01404 0.00393 -0.02337 121 3S 0.17185 0.11780 -1.32636 1.44436 0.32828 122 3PX -0.02344 0.00513 -0.34480 0.16170 -0.05912 123 3PY 0.01201 0.07087 -0.70134 0.68003 0.19076 124 3PZ -0.17161 0.06809 0.16178 -0.08626 0.16060 125 4XX -0.00686 0.04741 -0.11091 0.25951 0.07959 126 4YY -0.10420 0.05991 -0.23197 0.11457 0.08888 127 4ZZ 0.09229 -0.10894 0.53294 -0.52329 -0.20637 128 4XY 0.06548 0.01536 -0.34977 0.32968 -0.07723 129 4XZ 0.26705 -0.19906 0.05889 -0.13410 -0.20347 130 4YZ -0.24711 0.12207 0.20368 -0.06453 0.30165 131 14 H 1S -0.01495 -0.09673 0.74475 -0.72772 -0.06501 132 2S 0.01488 0.01585 -0.09613 0.11375 0.03142 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.42211 2.45883 2.50345 2.53702 2.63102 1 1 H 1S 0.05432 -0.18561 -0.14779 0.05399 0.02060 2 2S 0.01118 0.03374 0.04985 -0.02276 0.01026 3 2 C 1S 0.08711 0.02570 -0.04742 0.02916 0.00017 4 2S 0.43643 0.05004 -0.17738 0.39009 -0.03353 5 2PX -0.14287 0.05511 -0.05697 0.16623 -0.01243 6 2PY 0.18434 0.03971 -0.07653 -0.07402 0.01119 7 2PZ 0.01317 0.03287 0.01371 0.00042 -0.02691 8 3S -3.41102 -0.69105 1.58559 -2.16064 0.03801 9 3PX -0.05572 0.50972 -1.02096 1.02453 0.00315 10 3PY 1.34649 0.31455 -0.48179 0.54053 -0.05189 11 3PZ 0.00497 0.07604 -0.00003 0.17444 -0.01310 12 4XX -0.34653 -0.05824 0.25038 -0.17256 0.01424 13 4YY -0.19878 -0.11475 -0.05108 0.08278 0.02006 14 4ZZ 0.58930 0.21468 -0.26944 0.06383 -0.02480 15 4XY 0.22828 -0.20864 0.29468 -0.55344 -0.01298 16 4XZ -0.11268 0.18430 0.20802 -0.05156 0.11104 17 4YZ -0.24504 0.30517 0.32341 -0.02159 0.00432 18 3 H 1S -0.15407 0.17190 0.20823 0.08745 0.00311 19 2S 0.05586 -0.11987 -0.09570 0.03320 -0.00594 20 4 C 1S -0.08712 0.02566 -0.04743 -0.02916 0.00017 21 2S -0.43645 0.04985 -0.17738 -0.39011 -0.03348 22 2PX -0.14286 -0.05516 0.05695 0.16623 0.01239 23 2PY 0.18436 -0.03963 0.07654 -0.07401 -0.01116 24 2PZ -0.01315 0.03287 0.01372 -0.00043 -0.02692 25 3S 3.41119 -0.68960 1.58572 2.16072 0.03774 26 3PX -0.05563 -0.50979 1.02094 1.02455 -0.00333 27 3PY 1.34651 -0.31405 0.48187 0.54057 0.05187 28 3PZ -0.00482 0.07595 0.00004 -0.17439 -0.01307 29 4XX 0.34656 -0.05810 0.25042 0.17257 0.01421 30 4YY 0.19884 -0.11459 -0.05099 -0.08277 0.02011 31 4ZZ -0.58940 0.21437 -0.26958 -0.06384 -0.02483 32 4XY -0.22822 -0.20873 0.29464 0.55346 -0.01306 33 4XZ -0.11267 -0.18435 -0.20798 -0.05150 -0.11103 34 4YZ -0.24479 -0.30525 -0.32341 -0.02163 -0.00435 35 5 H 1S -0.05427 -0.18561 -0.14779 -0.05400 0.02060 36 2S -0.01120 0.03372 0.04983 0.02276 0.01026 37 6 H 1S 0.15401 0.17190 0.20826 -0.08744 0.00314 38 2S -0.05586 -0.11992 -0.09568 -0.03322 -0.00594 39 7 C 1S -0.02489 -0.03181 0.04825 -0.07770 -0.00096 40 2S -0.26223 -0.07064 0.17325 -0.31062 0.02910 41 2PX 0.20837 0.08895 -0.26742 0.24786 -0.02997 42 2PY -0.04630 -0.01824 0.04897 -0.01968 0.03816 43 2PZ 0.01751 -0.04404 -0.00373 0.00374 -0.11646 44 3S 1.40841 1.09986 -1.51692 2.06092 0.02856 45 3PX 1.26419 0.36460 -1.01584 1.41391 -0.09866 46 3PY -0.21164 0.18442 -0.38095 0.36011 0.08955 47 3PZ 0.08663 -0.13583 -0.16076 0.07267 -0.08253 48 4XX 0.32273 0.19625 -0.26146 0.11303 -0.00193 49 4YY -0.21438 -0.01501 0.06515 0.18759 -0.23104 50 4ZZ -0.13559 -0.27539 0.31891 -0.46438 0.23018 51 4XY -0.07340 -0.12950 0.01994 -0.00008 -0.00109 52 4XZ -0.23419 0.43896 0.28591 0.01679 0.01877 53 4YZ 0.01616 0.04387 -0.10398 0.06008 0.68678 54 8 O 1S 0.00558 0.00574 -0.00040 0.00932 0.00180 55 2S 0.19577 0.05334 -0.07706 -0.19183 -0.02170 56 2PX 0.04846 0.04147 -0.09672 0.01097 -0.00684 57 2PY 0.11987 -0.01485 0.00276 -0.10873 -0.01220 58 2PZ 0.03819 -0.00904 -0.01323 -0.03065 0.02045 59 3S -0.49733 -0.25121 0.10879 0.07793 0.03137 60 3PX -0.29704 -0.17937 0.41921 -0.32258 0.03610 61 3PY -0.13409 -0.07228 -0.02857 0.08452 -0.05331 62 3PZ -0.09111 0.07162 0.05103 0.00083 0.27034 63 4XX -0.05901 -0.08029 0.21275 -0.09235 0.01607 64 4YY 0.13451 -0.00345 -0.14971 0.14539 -0.22064 65 4ZZ 0.04450 0.12418 -0.08633 -0.03770 0.21469 66 4XY -0.17848 -0.09641 0.28030 -0.29313 -0.01322 67 4XZ 0.04104 -0.17963 -0.02115 -0.07093 0.16230 68 4YZ -0.06557 0.14929 0.05485 -0.03485 0.58034 69 9 O 1S -0.00222 0.01577 -0.01286 0.00995 0.00178 70 2S -0.30124 0.10834 0.06655 0.01050 0.04789 71 2PX -0.09221 -0.05359 0.09908 -0.06792 0.00500 72 2PY 0.09597 0.01382 -0.03603 0.02016 -0.00392 73 2PZ 0.02851 -0.02301 -0.01486 0.00557 -0.00563 74 3S 0.70492 -0.46875 0.08119 -0.14669 -0.15214 75 3PX 0.14215 0.16595 -0.26358 0.20962 -0.04934 76 3PY -0.32191 0.15461 -0.00916 -0.00594 0.06896 77 3PZ -0.14675 0.19636 0.07962 0.01213 -0.06180 78 4XX 0.20352 -0.14186 0.09649 -0.33391 -0.01164 79 4YY -0.11518 0.08851 0.01365 0.18540 -0.04438 80 4ZZ -0.14034 0.10934 -0.14181 0.16301 0.06218 81 4XY -0.01684 -0.25653 0.23689 -0.32047 0.07866 82 4XZ -0.10026 0.13446 0.16287 -0.03642 -0.24080 83 4YZ 0.17853 -0.31332 -0.13790 -0.02704 0.10355 84 10 H 1S -0.16825 0.37450 -0.30684 0.43500 0.00806 85 2S 0.11278 0.02229 -0.08041 0.07922 -0.00855 86 11 C 1S 0.02490 -0.03180 0.04825 0.07770 -0.00098 87 2S 0.26223 -0.07054 0.17326 0.31063 0.02907 88 2PX 0.20839 -0.08887 0.26743 0.24787 0.02997 89 2PY -0.04629 0.01821 -0.04897 -0.01968 -0.03818 90 2PZ -0.01746 -0.04404 -0.00371 -0.00374 -0.11644 91 3S -1.40861 1.09923 -1.51698 -2.06099 0.02892 92 3PX 1.26428 -0.36415 1.01587 1.41397 0.09852 93 3PY -0.21158 -0.18449 0.38096 0.36010 -0.08974 94 3PZ -0.08651 -0.13586 -0.16068 -0.07263 -0.08249 95 4XX -0.32276 0.19615 -0.26146 -0.11304 -0.00196 96 4YY 0.21440 -0.01491 0.06517 -0.18762 -0.23095 97 4ZZ 0.13562 -0.27536 0.31890 0.46444 0.23008 98 4XY 0.07344 -0.12948 0.01993 0.00009 -0.00102 99 4XZ -0.23402 -0.43899 -0.28594 0.01678 -0.01879 100 4YZ 0.01624 -0.04385 0.10401 0.05998 -0.68676 101 12 O 1S -0.00558 0.00573 -0.00040 -0.00932 0.00180 102 2S -0.19577 0.05325 -0.07706 0.19182 -0.02181 103 2PX 0.04846 -0.04144 0.09672 0.01098 0.00684 104 2PY 0.11987 0.01489 -0.00276 -0.10873 0.01225 105 2PZ -0.03818 -0.00905 -0.01323 0.03066 0.02044 106 3S 0.49739 -0.25098 0.10881 -0.07788 0.03153 107 3PX -0.29709 0.17924 -0.41921 -0.32261 -0.03610 108 3PY -0.13412 0.07222 0.02855 0.08452 0.05325 109 3PZ 0.09103 0.07164 0.05101 -0.00081 0.27034 110 4XX 0.05903 -0.08026 0.21273 0.09237 0.01608 111 4YY -0.13447 -0.00349 -0.14969 -0.14543 -0.22062 112 4ZZ -0.04457 0.12416 -0.08634 0.03771 0.21466 113 4XY 0.17852 -0.09635 0.28030 0.29314 -0.01319 114 4XZ 0.04099 0.17964 0.02116 -0.07096 -0.16230 115 4YZ -0.06542 -0.14928 -0.05482 -0.03493 -0.58030 116 13 O 1S 0.00222 0.01577 -0.01286 -0.00995 0.00178 117 2S 0.30124 0.10841 0.06657 -0.01049 0.04796 118 2PX -0.09223 0.05355 -0.09909 -0.06793 -0.00500 119 2PY 0.09597 -0.01379 0.03604 0.02016 0.00393 120 2PZ -0.02850 -0.02302 -0.01487 -0.00557 -0.00563 121 3S -0.70484 -0.46888 0.08118 0.14665 -0.15236 122 3PX 0.14219 -0.16587 0.26360 0.20964 0.04940 123 3PY -0.32188 -0.15467 0.00915 -0.00595 -0.06901 124 3PZ 0.14669 0.19639 0.07962 -0.01213 -0.06178 125 4XX -0.20349 -0.14190 0.09648 0.33390 -0.01176 126 4YY 0.11515 0.08855 0.01366 -0.18541 -0.04432 127 4ZZ 0.14032 0.10933 -0.14183 -0.16300 0.06225 128 4XY 0.01686 -0.25649 0.23689 0.32050 0.07865 129 4XZ -0.10021 -0.13452 -0.16287 -0.03636 0.24078 130 4YZ 0.17841 0.31335 0.13790 -0.02706 -0.10353 131 14 H 1S 0.16819 0.37449 -0.30684 -0.43500 0.00815 132 2S -0.11279 0.02226 -0.08041 -0.07923 -0.00855 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.65102 2.72262 2.72729 2.83208 2.85788 1 1 H 1S 0.08178 0.05597 0.10715 -0.00540 -0.03484 2 2S -0.00719 0.00154 0.02699 0.09504 0.04180 3 2 C 1S 0.00584 -0.01534 -0.05687 -0.01202 0.03305 4 2S 0.01960 0.17265 0.05395 0.22721 -0.02677 5 2PX 0.02991 -0.05326 -0.04798 -0.01133 -0.11668 6 2PY -0.01082 -0.00979 -0.06294 -0.09294 0.08188 7 2PZ -0.01666 -0.01220 -0.00494 -0.00980 -0.00365 8 3S -0.22586 0.44822 1.22758 -0.60336 -0.75858 9 3PX 0.12176 -0.71763 0.07406 0.14023 -0.14468 10 3PY 0.03990 -0.09047 -0.46069 -0.10991 0.22927 11 3PZ -0.06073 0.07548 0.00483 0.00048 -0.04558 12 4XX -0.05460 0.30975 0.33579 -0.20061 -0.15863 13 4YY 0.05403 -0.26688 -0.11920 0.18523 0.03936 14 4ZZ 0.01223 -0.14796 -0.40437 -0.07070 0.20839 15 4XY -0.03643 0.05809 -0.15251 0.20524 0.50595 16 4XZ 0.17188 0.02934 0.03618 0.05240 0.01297 17 4YZ -0.16114 0.02149 -0.04879 0.04754 0.02560 18 3 H 1S -0.07068 0.10122 0.06365 0.01983 -0.05202 19 2S -0.01639 0.05135 0.07095 0.09190 0.03926 20 4 C 1S -0.00584 -0.01536 0.05686 -0.01202 -0.03305 21 2S -0.01955 0.17268 -0.05386 0.22722 0.02679 22 2PX 0.02989 0.05327 -0.04796 0.01133 -0.11668 23 2PY -0.01081 0.00983 -0.06293 0.09294 0.08189 24 2PZ 0.01665 -0.01221 0.00493 -0.00979 0.00367 25 3S 0.22583 0.44876 -1.22736 -0.60348 0.75855 26 3PX 0.12178 0.71762 0.07443 -0.14022 -0.14467 27 3PY 0.03985 0.09064 -0.46064 0.10988 0.22929 28 3PZ 0.06076 0.07564 -0.00493 0.00045 0.04562 29 4XX 0.05457 0.30991 -0.33564 -0.20063 0.15863 30 4YY -0.05400 -0.26693 0.11907 0.18524 -0.03935 31 4ZZ -0.01226 -0.14817 0.40429 -0.07070 -0.20840 32 4XY 0.03642 0.05802 0.15254 0.20527 -0.50593 33 4XZ 0.17191 -0.02935 0.03618 -0.05241 0.01292 34 4YZ -0.16112 -0.02145 -0.04887 -0.04750 0.02568 35 5 H 1S -0.08178 0.05603 -0.10713 -0.00539 0.03487 36 2S 0.00718 0.00147 -0.02696 0.09506 -0.04180 37 6 H 1S 0.07065 0.10125 -0.06359 0.01982 0.05200 38 2S 0.01641 0.05144 -0.07094 0.09190 -0.03924 39 7 C 1S -0.01907 0.07548 0.07759 -0.03096 -0.00618 40 2S 0.00337 -0.36635 -0.34231 -0.57220 -0.56754 41 2PX -0.01593 0.29864 0.28811 0.19982 0.23307 42 2PY 0.05398 -0.47614 -0.39638 0.19856 -0.06818 43 2PZ -0.10693 -0.10087 -0.09333 0.03959 -0.00814 44 3S 0.33023 -1.65308 -1.59391 -0.73906 -0.78562 45 3PX 0.03564 0.59893 0.45858 0.64905 0.49039 46 3PY 0.24309 -1.44604 -0.92535 0.71569 0.25453 47 3PZ -0.00732 -0.30527 -0.20478 0.13297 0.08572 48 4XX -0.01708 -0.18480 -0.18921 -0.52675 -0.39735 49 4YY -0.16559 -0.09093 -0.07126 0.34124 0.21126 50 4ZZ 0.11982 0.51000 0.54363 0.08662 0.14210 51 4XY 0.04854 0.01334 -0.06443 0.08157 0.42184 52 4XZ 0.01001 0.02750 -0.02661 0.01604 0.07870 53 4YZ 0.70176 -0.10792 -0.04432 0.05990 -0.03795 54 8 O 1S 0.00330 -0.01638 -0.01807 -0.00344 -0.00384 55 2S -0.11517 0.32797 0.26520 -0.68792 -0.47676 56 2PX -0.01191 0.01634 0.03546 -0.03092 -0.01555 57 2PY -0.06259 0.09211 0.09625 -0.17514 -0.16029 58 2PZ 0.01561 0.01481 0.02327 -0.03745 -0.03104 59 3S 0.17441 -0.71580 -0.34792 1.68701 1.07921 60 3PX 0.03274 -0.27451 -0.29432 -0.02095 0.06639 61 3PY 0.01601 -0.22644 -0.12247 0.82232 0.53665 62 3PZ 0.25243 -0.01785 0.00963 0.17088 0.07619 63 4XX 0.01311 -0.03372 -0.10628 -0.18208 -0.03684 64 4YY -0.19770 -0.08243 -0.03836 0.40507 0.18076 65 4ZZ 0.18575 -0.01683 0.02081 -0.20905 -0.17186 66 4XY -0.00663 -0.22538 -0.27540 -0.04693 0.15977 67 4XZ 0.15938 -0.03722 -0.03403 -0.00755 0.02126 68 4YZ 0.54409 0.02184 0.06677 0.14892 0.03770 69 9 O 1S 0.00389 -0.02475 -0.01880 -0.01604 -0.02791 70 2S 0.10692 -0.75286 -0.68756 -0.08881 -0.14589 71 2PX 0.01044 -0.06910 -0.08546 0.01971 0.04535 72 2PY -0.01004 0.02673 0.02191 -0.01818 -0.05287 73 2PZ -0.00611 0.00511 0.00397 -0.00313 -0.00928 74 3S -0.32679 2.37444 2.02239 0.41961 0.73795 75 3PX -0.08498 0.98020 0.87258 0.07672 0.38666 76 3PY 0.10381 -0.76540 -0.64566 -0.36032 -0.43562 77 3PZ -0.06403 -0.14948 -0.14148 -0.07044 -0.08571 78 4XX -0.09164 0.24440 0.22502 -0.35354 -0.17666 79 4YY -0.00656 0.09463 0.09536 0.34801 0.26243 80 4ZZ 0.11361 -0.35501 -0.32332 -0.05627 -0.15446 81 4XY 0.04155 -0.55214 -0.44058 -0.30957 -0.55236 82 4XZ -0.24450 -0.11509 -0.12528 -0.06430 -0.09626 83 4YZ 0.11187 0.10052 0.12148 0.09268 0.09579 84 10 H 1S 0.08303 -0.04704 -0.05731 0.15082 0.20767 85 2S -0.01098 0.10654 0.10377 -0.01124 0.01753 86 11 C 1S 0.01908 0.07552 -0.07756 -0.03096 0.00618 87 2S -0.00339 -0.36652 0.34213 -0.57225 0.56749 88 2PX -0.01595 -0.29879 0.28796 -0.19984 0.23306 89 2PY 0.05398 0.47632 -0.39613 -0.19855 -0.06821 90 2PZ 0.10694 -0.10094 0.09331 0.03958 0.00816 91 3S -0.33026 -1.65382 1.59307 -0.73910 0.78552 92 3PX 0.03553 -0.59919 0.45828 -0.64910 0.49035 93 3PY 0.24319 1.44651 -0.92461 -0.71573 0.25449 94 3PZ 0.00731 -0.30542 0.20470 0.13296 -0.08569 95 4XX 0.01708 -0.18488 0.18911 -0.52678 0.39731 96 4YY 0.16560 -0.09098 0.07124 0.34126 -0.21126 97 4ZZ -0.11982 0.51027 -0.54339 0.08662 -0.14207 98 4XY -0.04858 0.01331 0.06444 0.08160 -0.42184 99 4XZ 0.01003 -0.02754 -0.02660 -0.01607 0.07874 100 4YZ 0.70179 0.10794 -0.04422 -0.05989 -0.03801 101 12 O 1S -0.00330 -0.01639 0.01806 -0.00344 0.00384 102 2S 0.11520 0.32811 -0.26504 -0.68796 0.47670 103 2PX -0.01192 -0.01636 0.03545 0.03092 -0.01554 104 2PY -0.06259 -0.09216 0.09621 0.17516 -0.16028 105 2PZ -0.01561 0.01482 -0.02326 -0.03746 0.03104 106 3S -0.17445 -0.71601 0.34757 1.68709 -1.07906 107 3PX 0.03279 0.27466 -0.29418 0.02095 0.06639 108 3PY 0.01601 0.22651 -0.12237 -0.82236 0.53657 109 3PZ -0.25244 -0.01782 -0.00969 0.17089 -0.07616 110 4XX -0.01314 -0.03377 0.10626 -0.18208 0.03682 111 4YY 0.19773 -0.08246 0.03834 0.40508 -0.18072 112 4ZZ -0.18577 -0.01681 -0.02085 -0.20906 0.17185 113 4XY 0.00659 -0.22551 0.27528 -0.04692 -0.15977 114 4XZ 0.15939 0.03723 -0.03399 0.00755 0.02124 115 4YZ 0.54411 -0.02190 0.06682 -0.14893 0.03765 116 13 O 1S -0.00389 -0.02476 0.01879 -0.01605 0.02791 117 2S -0.10696 -0.75320 0.68719 -0.08882 0.14588 118 2PX 0.01044 0.06914 -0.08543 -0.01971 0.04535 119 2PY -0.01004 -0.02674 0.02190 0.01819 -0.05286 120 2PZ 0.00611 0.00512 -0.00397 -0.00313 0.00928 121 3S 0.32694 2.37545 -2.02120 0.41967 -0.73792 122 3PX -0.08501 -0.98063 0.87210 -0.07675 0.38666 123 3PY 0.10386 0.76571 -0.64526 0.36036 -0.43559 124 3PZ 0.06401 -0.14961 0.14146 -0.07046 0.08572 125 4XX 0.09167 0.24452 -0.22490 -0.35356 0.17663 126 4YY 0.00656 0.09466 -0.09529 0.34802 -0.26239 127 4ZZ -0.11365 -0.35515 0.32313 -0.05627 0.15445 128 4XY -0.04156 -0.55236 0.44029 -0.30962 0.55235 129 4XZ -0.24449 0.11520 -0.12529 0.06430 -0.09625 130 4YZ 0.11185 -0.10061 0.12146 -0.09271 0.09581 131 14 H 1S -0.08306 -0.04707 0.05728 0.15084 -0.20766 132 2S 0.01099 0.10659 -0.10371 -0.01124 -0.01753 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.95039 2.97198 3.09159 3.12533 3.80162 1 1 H 1S -0.04700 0.02753 -0.03839 -0.07887 0.05063 2 2S 0.04161 -0.00467 0.05969 -0.01133 0.01320 3 2 C 1S 0.02055 -0.01145 0.03279 -0.01168 -0.02717 4 2S 0.01023 0.09717 -0.17809 -0.35826 0.38713 5 2PX 0.05401 -0.03029 0.13148 0.17989 0.01152 6 2PY 0.04785 0.03687 0.07699 0.00474 0.00025 7 2PZ -0.00217 -0.00563 0.00592 0.00956 -0.01216 8 3S -0.42007 -0.01089 0.13265 1.67362 -0.26192 9 3PX -0.09764 0.10620 -0.21368 0.48458 -0.11670 10 3PY 0.21431 -0.06421 -0.20655 -0.57360 -0.09908 11 3PZ 0.07775 0.00865 0.01815 0.00565 0.05056 12 4XX -0.12155 0.10898 -0.32993 -0.09140 -0.15380 13 4YY 0.04824 -0.19777 0.33164 0.15277 -0.13283 14 4ZZ 0.12195 -0.05657 0.16112 0.05860 -0.12956 15 4XY 0.01622 -0.07091 -0.08847 -0.43697 0.01465 16 4XZ -0.00870 -0.01320 -0.00849 -0.03501 0.01076 17 4YZ 0.02285 -0.01618 0.01436 -0.01277 -0.00204 18 3 H 1S -0.01290 0.01499 -0.01003 -0.09883 0.06185 19 2S 0.08081 0.04449 0.05998 0.05942 0.05661 20 4 C 1S -0.02055 -0.01145 0.03279 0.01168 -0.02717 21 2S -0.01022 0.09718 -0.17812 0.35824 0.38717 22 2PX 0.05401 0.03029 -0.13151 0.17987 -0.01151 23 2PY 0.04785 -0.03687 -0.07700 0.00472 -0.00024 24 2PZ 0.00217 -0.00563 0.00591 -0.00956 -0.01216 25 3S 0.42005 -0.01100 0.13281 -1.67356 -0.26203 26 3PX -0.09765 -0.10619 0.21363 0.48468 0.11670 27 3PY 0.21432 0.06416 0.20660 -0.57352 0.09903 28 3PZ -0.07771 0.00861 0.01820 -0.00578 0.05062 29 4XX 0.12154 0.10897 -0.32995 0.09135 -0.15381 30 4YY -0.04824 -0.19777 0.33166 -0.15271 -0.13284 31 4ZZ -0.12195 -0.05656 0.16113 -0.05859 -0.12957 32 4XY -0.01622 -0.07089 -0.08854 0.43696 0.01466 33 4XZ -0.00870 0.01321 0.00848 -0.03494 -0.01077 34 4YZ 0.02288 0.01617 -0.01433 -0.01279 0.00207 35 5 H 1S 0.04701 0.02755 -0.03839 0.07887 0.05066 36 2S -0.04162 -0.00466 0.05966 0.01137 0.01314 37 6 H 1S 0.01289 0.01497 -0.01004 0.09883 0.06184 38 2S -0.08079 0.04449 0.06001 -0.05941 0.05666 39 7 C 1S 0.02149 -0.01645 0.00337 0.00292 0.00322 40 2S 0.88682 -0.86939 -0.13523 -0.27798 -0.13182 41 2PX -0.08354 0.17127 0.22586 0.24194 -0.01579 42 2PY -0.89473 0.81135 -0.18392 0.08661 -0.04449 43 2PZ -0.17895 0.16147 -0.03920 0.01232 -0.00888 44 3S 1.07001 -0.98359 -0.57906 -0.72008 -1.71661 45 3PX -0.06316 -0.00871 -0.14283 -0.36582 0.93487 46 3PY -0.79270 0.55367 -0.45557 -0.38149 -0.02850 47 3PZ -0.16508 0.10347 -0.10681 -0.07945 -0.02712 48 4XX -0.19213 0.41357 0.16611 0.46742 0.00695 49 4YY 0.40004 -0.66442 -0.24205 -0.57089 0.21999 50 4ZZ -0.25182 0.27477 0.04973 0.10553 0.10880 51 4XY 0.43206 -0.17719 0.87675 0.64889 -0.06710 52 4XZ 0.08533 -0.03137 0.16379 0.13170 -0.01587 53 4YZ 0.14443 -0.21764 -0.07349 -0.15785 0.02769 54 8 O 1S 0.01440 -0.01957 -0.00912 -0.00790 -0.19563 55 2S 0.51414 -0.34552 0.04320 0.06931 -0.05749 56 2PX -0.03537 0.06454 0.02893 0.04284 -0.00142 57 2PY -0.21951 0.28556 -0.03431 0.13257 -0.10481 58 2PZ -0.04544 0.05656 -0.01196 0.02490 -0.02467 59 3S -2.06155 1.74054 -0.16425 0.05223 2.10928 60 3PX -0.17672 0.25852 0.25041 0.35178 -0.17427 61 3PY -1.19429 1.04601 -0.08506 0.09320 0.42920 62 3PZ -0.23925 0.21461 -0.00469 0.02513 0.09846 63 4XX 0.39454 -0.32825 0.14400 0.07025 -0.71028 64 4YY -0.99301 0.89031 -0.20959 0.06158 -0.62212 65 4ZZ 0.31822 -0.30965 -0.04846 -0.08235 -0.61923 66 4XY -0.17616 0.36915 0.46526 0.52491 -0.07174 67 4XZ -0.03768 0.07395 0.09851 0.10885 -0.01213 68 4YZ -0.32236 0.29522 -0.03797 0.04041 0.00295 69 9 O 1S 0.01063 -0.02445 -0.02971 -0.02680 -0.32160 70 2S -0.05756 0.03318 -0.08835 -0.08044 -0.15940 71 2PX 0.02564 -0.01005 0.07230 0.03366 -0.04516 72 2PY -0.03226 0.00466 -0.11331 -0.09939 0.12066 73 2PZ -0.00658 -0.00009 -0.02218 -0.01793 0.02413 74 3S 0.10535 0.11247 0.66569 0.53944 3.58783 75 3PX 0.16020 0.08974 0.63185 0.67050 0.22593 76 3PY -0.02755 0.01222 -0.18492 -0.01915 -0.64039 77 3PZ -0.00210 0.00526 -0.03455 -0.00743 -0.12560 78 4XX 0.04184 0.12537 0.19859 0.32951 -1.06902 79 4YY 0.11722 -0.25039 -0.06069 -0.23259 -1.00945 80 4ZZ 0.00965 -0.10019 -0.16093 -0.15114 -1.09406 81 4XY -0.13316 -0.01509 -0.49674 -0.37040 -0.04726 82 4XZ -0.02352 -0.00347 -0.10206 -0.07999 -0.00918 83 4YZ 0.02212 -0.03690 0.02235 -0.02161 0.01861 84 10 H 1S 0.03975 0.00013 0.16712 0.13920 0.00006 85 2S 0.00516 0.03212 0.07910 0.10488 -0.31140 86 11 C 1S -0.02149 -0.01645 0.00337 -0.00292 0.00322 87 2S -0.88683 -0.86939 -0.13526 0.27795 -0.13183 88 2PX -0.08354 -0.17127 -0.22590 0.24190 0.01579 89 2PY -0.89474 -0.81134 0.18391 0.08664 0.04449 90 2PZ 0.17895 0.16146 -0.03922 -0.01231 -0.00888 91 3S -1.07003 -0.98357 -0.57914 0.71989 -1.71668 92 3PX -0.06316 0.00869 0.14287 -0.36576 -0.93497 93 3PY -0.79272 -0.55366 0.45564 -0.38138 0.02848 94 3PZ 0.16508 0.10348 -0.10682 0.07944 -0.02717 95 4XX 0.19214 0.41357 0.16618 -0.46739 0.00695 96 4YY -0.40006 -0.66442 -0.24212 0.57083 0.22000 97 4ZZ 0.25183 0.27476 0.04972 -0.10550 0.10880 98 4XY -0.43206 -0.17716 0.87685 -0.64875 -0.06711 99 4XZ 0.08533 0.03136 -0.16380 0.13167 0.01587 100 4YZ 0.14442 0.21763 0.07356 -0.15787 -0.02769 101 12 O 1S -0.01440 -0.01957 -0.00913 0.00790 -0.19565 102 2S -0.51414 -0.34552 0.04323 -0.06931 -0.05750 103 2PX -0.03537 -0.06454 -0.02894 0.04283 0.00142 104 2PY -0.21951 -0.28555 0.03429 0.13257 0.10482 105 2PZ 0.04544 0.05656 -0.01196 -0.02490 -0.02468 106 3S 2.06158 1.74053 -0.16426 -0.05225 2.10944 107 3PX -0.17672 -0.25852 -0.25046 0.35173 0.17429 108 3PY -1.19431 -1.04601 0.08505 0.09321 -0.42922 109 3PZ 0.23926 0.21461 -0.00470 -0.02514 0.09848 110 4XX -0.39454 -0.32825 0.14401 -0.07022 -0.71033 111 4YY 0.99302 0.89030 -0.20958 -0.06162 -0.62217 112 4ZZ -0.31822 -0.30965 -0.04849 0.08234 -0.61927 113 4XY 0.17616 0.36915 0.46534 -0.52483 -0.07175 114 4XZ -0.03769 -0.07395 -0.09853 0.10884 0.01212 115 4YZ -0.32237 -0.29522 0.03800 0.04040 -0.00295 116 13 O 1S -0.01063 -0.02445 -0.02971 0.02679 -0.32163 117 2S 0.05756 0.03318 -0.08836 0.08041 -0.15941 118 2PX 0.02564 0.01005 -0.07231 0.03365 0.04516 119 2PY -0.03226 -0.00465 0.11333 -0.09938 -0.12067 120 2PZ 0.00658 -0.00009 -0.02218 0.01792 0.02414 121 3S -0.10535 0.11249 0.66577 -0.53930 3.58807 122 3PX 0.16019 -0.08975 -0.63194 0.67037 -0.22594 123 3PY -0.02754 -0.01221 0.18491 -0.01910 0.64043 124 3PZ 0.00211 0.00525 -0.03459 0.00745 -0.12563 125 4XX -0.04184 0.12537 0.19864 -0.32947 -1.06909 126 4YY -0.11722 -0.25038 -0.06075 0.23259 -1.00952 127 4ZZ -0.00966 -0.10019 -0.16094 0.15111 -1.09413 128 4XY 0.13315 -0.01509 -0.49679 0.37031 -0.04726 129 4XZ -0.02352 0.00349 0.10211 -0.08001 0.00918 130 4YZ 0.02213 0.03690 -0.02237 -0.02160 -0.01862 131 14 H 1S -0.03975 0.00013 0.16714 -0.13918 0.00006 132 2S -0.00516 0.03212 0.07912 -0.10487 -0.31142 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.83658 4.02979 4.09510 4.22606 4.28360 1 1 H 1S 0.00505 -0.00573 0.09082 0.03540 -0.04034 2 2S -0.00608 0.15770 -0.30776 -0.01186 0.18343 3 2 C 1S 0.02569 0.10808 -0.23359 -0.10536 0.17001 4 2S -0.14553 -0.49853 1.33252 0.49959 -0.84191 5 2PX -0.05531 0.06893 0.00288 -0.04417 0.11937 6 2PY 0.00503 -0.03457 -0.03710 -0.01870 0.01152 7 2PZ -0.00656 0.00295 -0.00350 0.01211 0.00129 8 3S -0.18525 -0.97679 1.00460 -0.43756 -0.89940 9 3PX 0.46580 0.17113 -0.28780 1.06870 -0.82149 10 3PY -0.01508 -0.21016 0.12820 -0.14720 0.32080 11 3PZ 0.08131 -0.12161 0.04065 -0.16402 0.08113 12 4XX 0.10380 0.21351 -0.75341 -0.42912 0.62129 13 4YY 0.08376 0.46704 -0.85170 -0.26897 0.58848 14 4ZZ 0.12038 0.40808 -0.92058 -0.41264 0.63503 15 4XY -0.05400 -0.02085 -0.03161 0.03123 -0.13874 16 4XZ -0.00226 0.00613 0.00625 0.01844 -0.01197 17 4YZ -0.03551 0.00262 0.00692 0.00710 0.00271 18 3 H 1S -0.03564 -0.05352 0.09875 0.01683 0.01459 19 2S 0.12461 0.12503 -0.28101 -0.16021 0.18839 20 4 C 1S -0.02570 -0.10807 -0.23359 -0.10534 -0.17002 21 2S 0.14557 0.49845 1.33253 0.49957 0.84193 22 2PX -0.05531 0.06893 -0.00287 0.04416 0.11937 23 2PY 0.00502 -0.03457 0.03710 0.01869 0.01152 24 2PZ 0.00658 -0.00295 -0.00350 0.01213 -0.00129 25 3S 0.18527 0.97668 1.00471 -0.43765 0.89933 26 3PX 0.46586 0.17106 0.28780 -1.06868 -0.82160 27 3PY -0.01503 -0.21013 -0.12823 0.14728 0.32077 28 3PZ -0.08139 0.12166 0.04071 -0.16437 -0.08112 29 4XX -0.10382 -0.21348 -0.75342 -0.42910 -0.62131 30 4YY -0.08377 -0.46698 -0.85173 -0.26894 -0.58850 31 4ZZ -0.12040 -0.40804 -0.92061 -0.41260 -0.63505 32 4XY 0.05401 0.02086 -0.03161 0.03122 0.13874 33 4XZ -0.00225 0.00615 -0.00625 -0.01845 -0.01196 34 4YZ -0.03551 0.00261 -0.00691 -0.00709 0.00272 35 5 H 1S -0.00504 0.00573 0.09080 0.03545 0.04035 36 2S 0.00613 -0.15771 -0.30779 -0.01170 -0.18342 37 6 H 1S 0.03565 0.05351 0.09876 0.01679 -0.01459 38 2S -0.12463 -0.12497 -0.28101 -0.16027 -0.18842 39 7 C 1S 0.03932 0.11509 -0.22381 -0.06822 0.27389 40 2S -0.41106 -1.04950 1.49778 -0.01050 -1.17810 41 2PX -0.01988 -0.08984 0.12135 0.02263 -0.09185 42 2PY -0.06578 0.04323 0.02100 0.13133 -0.14221 43 2PZ -0.01906 0.01032 0.00422 0.03072 -0.02429 44 3S -1.21539 -0.57509 0.22021 -0.13217 0.66052 45 3PX 1.14366 -0.17813 0.18392 -0.32617 -0.75426 46 3PY -0.26050 2.00692 -0.73132 3.37823 -1.60833 47 3PZ -0.04657 0.42348 -0.15347 0.67334 -0.34461 48 4XX 0.17629 0.57297 -0.88662 -0.06594 0.95266 49 4YY 0.37298 0.71210 -1.11805 -0.14352 1.12974 50 4ZZ 0.23055 0.48735 -0.83514 -0.15173 0.87066 51 4XY -0.07879 -0.02072 0.12029 0.03122 -0.07199 52 4XZ -0.01987 -0.00135 0.02009 0.00689 -0.01933 53 4YZ 0.03185 0.05645 -0.06593 0.00558 0.06714 54 8 O 1S -0.13654 -0.31351 0.10204 -0.36040 0.25205 55 2S -0.02479 -0.42889 0.20132 -0.60768 0.38983 56 2PX -0.00422 -0.06772 0.05997 -0.03317 -0.00767 57 2PY -0.09013 -0.24469 0.18834 -0.15537 -0.01973 58 2PZ -0.01821 -0.04296 0.03857 -0.02853 -0.00109 59 3S 1.35913 4.27482 -1.37828 5.71778 -3.98473 60 3PX -0.23334 0.32256 -0.11607 0.47539 -0.17024 61 3PY 0.23612 0.86692 -0.18655 1.31443 -1.14390 62 3PZ 0.04547 0.15671 -0.03736 0.25730 -0.23035 63 4XX -0.50358 -1.05089 0.33963 -1.21112 0.86858 64 4YY -0.47275 -0.95491 0.41117 -0.94678 0.47495 65 4ZZ -0.42305 -1.08953 0.35580 -1.23126 0.89897 66 4XY -0.09223 0.04763 0.02489 0.12597 -0.09540 67 4XZ -0.01675 0.00511 0.00342 0.02119 -0.02504 68 4YZ -0.01369 0.02976 0.01527 0.07003 -0.09897 69 9 O 1S -0.35321 0.18339 -0.05498 0.24738 -0.01185 70 2S -0.21472 0.29453 -0.13719 0.46143 0.00861 71 2PX -0.08435 0.04113 0.04899 0.10840 -0.08144 72 2PY 0.13617 -0.03119 -0.03068 -0.08890 0.04658 73 2PZ 0.02866 -0.00584 -0.00797 -0.01805 0.00613 74 3S 3.99724 -2.60400 0.95929 -3.89071 0.16035 75 3PX 0.35248 -0.62039 0.27872 -0.84731 0.08162 76 3PY -0.65061 0.36400 -0.27014 0.45619 0.29969 77 3PZ -0.13569 0.06754 -0.04839 0.09168 0.06913 78 4XX -1.15573 0.40390 -0.02545 0.64763 -0.09391 79 4YY -1.13097 0.56089 -0.09249 0.83214 -0.17641 80 4ZZ -1.21851 0.69903 -0.22916 0.88307 -0.01852 81 4XY -0.03950 0.14753 -0.17182 0.07437 0.15202 82 4XZ -0.00949 0.02738 -0.03204 0.01395 0.03054 83 4YZ 0.02279 -0.03121 0.03402 -0.01252 -0.03905 84 10 H 1S 0.01543 0.01959 -0.03433 0.03217 0.03466 85 2S -0.29645 0.11794 -0.02954 0.14850 -0.04963 86 11 C 1S -0.03932 -0.11508 -0.22382 -0.06819 -0.27389 87 2S 0.41105 1.04939 1.49788 -0.01067 1.17809 88 2PX -0.01988 -0.08983 -0.12136 -0.02262 -0.09185 89 2PY -0.06578 0.04322 -0.02099 -0.13133 -0.14221 90 2PZ 0.01906 -0.01033 0.00421 0.03073 0.02429 91 3S 1.21520 0.57502 0.22026 -0.13227 -0.66038 92 3PX 1.14363 -0.17811 -0.18396 0.32629 -0.75424 93 3PY -0.26045 2.00665 0.73150 -3.37837 -1.60854 94 3PZ 0.04665 -0.42347 -0.15354 0.67345 0.34462 95 4XX -0.17630 -0.57291 -0.88668 -0.06582 -0.95265 96 4YY -0.37296 -0.71202 -1.11812 -0.14339 -1.12973 97 4ZZ -0.23054 -0.48730 -0.83519 -0.15163 -0.87067 98 4XY 0.07880 0.02072 0.12029 0.03122 0.07199 99 4XZ -0.01987 -0.00135 -0.02009 -0.00689 -0.01935 100 4YZ 0.03186 0.05645 0.06594 -0.00560 0.06715 101 12 O 1S 0.13652 0.31347 0.10207 -0.36042 -0.25206 102 2S 0.02478 0.42884 0.20135 -0.60772 -0.38985 103 2PX -0.00422 -0.06771 -0.05997 0.03318 -0.00767 104 2PY -0.09012 -0.24466 -0.18836 0.15540 -0.01972 105 2PZ 0.01821 0.04295 0.03857 -0.02852 0.00108 106 3S -1.35898 -4.27427 -1.37863 5.71805 3.98493 107 3PX -0.23335 0.32252 0.11609 -0.47543 -0.17024 108 3PY 0.23609 0.86680 0.18662 -1.31448 -1.14394 109 3PZ -0.04549 -0.15667 -0.03736 0.25728 0.23038 110 4XX 0.50353 1.05075 0.33972 -1.21118 -0.86861 111 4YY 0.47271 0.95480 0.41125 -0.94685 -0.47498 112 4ZZ 0.42300 1.08940 0.35588 -1.23132 -0.89900 113 4XY 0.09223 -0.04762 0.02488 0.12598 0.09540 114 4XZ -0.01674 0.00510 -0.00343 -0.02119 -0.02504 115 4YZ -0.01368 0.02976 -0.01527 -0.07002 -0.09897 116 13 O 1S 0.35319 -0.18337 -0.05500 0.24739 0.01188 117 2S 0.21470 -0.29450 -0.13722 0.46147 -0.00857 118 2PX -0.08435 0.04112 -0.04898 -0.10840 -0.08145 119 2PY 0.13616 -0.03118 0.03067 0.08890 0.04659 120 2PZ -0.02866 0.00584 -0.00797 -0.01806 -0.00613 121 3S -3.99699 2.60368 0.95954 -3.89095 -0.16068 122 3PX 0.35246 -0.62032 -0.27879 0.84737 0.08168 123 3PY -0.65056 0.36395 0.27017 -0.45622 0.29964 124 3PZ 0.13571 -0.06757 -0.04841 0.09174 -0.06913 125 4XX 1.15566 -0.40385 -0.02549 0.64765 0.09397 126 4YY 1.13090 -0.56083 -0.09255 0.83218 0.17647 127 4ZZ 1.21844 -0.69895 -0.22922 0.88313 0.01859 128 4XY 0.03950 -0.14751 -0.17183 0.07439 -0.15201 129 4XZ -0.00949 0.02739 0.03206 -0.01397 0.03054 130 4YZ 0.02279 -0.03121 -0.03403 0.01252 -0.03906 131 14 H 1S -0.01543 -0.01959 -0.03433 0.03218 -0.03465 132 2S 0.29643 -0.11792 -0.02955 0.14851 0.04964 131 132 (A)--V (A)--V EIGENVALUES -- 4.41369 4.57300 1 1 H 1S 0.01614 0.02523 2 2S -0.30065 0.32015 3 2 C 1S -0.25533 0.31534 4 2S 1.25933 -1.56335 5 2PX 0.09338 -0.04814 6 2PY 0.03259 -0.10645 7 2PZ 0.01076 -0.00959 8 3S 1.87966 -3.30664 9 3PX -0.29518 0.22893 10 3PY 0.04580 0.43118 11 3PZ -0.02635 0.07282 12 4XX -1.06069 1.38677 13 4YY -0.89613 1.23545 14 4ZZ -0.93963 1.09035 15 4XY -0.15614 -0.06624 16 4XZ -0.02481 0.00834 17 4YZ -0.01316 -0.00217 18 3 H 1S 0.00306 0.03084 19 2S -0.29907 0.35093 20 4 C 1S -0.25532 -0.31535 21 2S 1.25929 1.56337 22 2PX -0.09337 -0.04815 23 2PY -0.03259 -0.10645 24 2PZ 0.01076 0.00958 25 3S 1.87969 3.30669 26 3PX 0.29517 0.22896 27 3PY -0.04578 0.43116 28 3PZ -0.02634 -0.07277 29 4XX -1.06067 -1.38678 30 4YY -0.89612 -1.23547 31 4ZZ -0.93961 -1.09036 32 4XY -0.15615 0.06623 33 4XZ 0.02479 0.00836 34 4YZ 0.01317 -0.00220 35 5 H 1S 0.01613 -0.02523 36 2S -0.30065 -0.32016 37 6 H 1S 0.00306 -0.03084 38 2S -0.29906 -0.35095 39 7 C 1S 0.25289 -0.18978 40 2S -1.28598 0.98016 41 2PX -0.04481 0.03152 42 2PY -0.08706 0.01846 43 2PZ -0.02028 0.00146 44 3S -0.02357 0.97556 45 3PX -0.96267 1.06493 46 3PY -0.59157 0.22444 47 3PZ -0.10476 0.05263 48 4XX 1.14916 -0.91097 49 4YY 1.16346 -0.88339 50 4ZZ 0.80986 -0.61263 51 4XY 0.09359 -0.08627 52 4XZ 0.01277 -0.02229 53 4YZ 0.08470 -0.05913 54 8 O 1S 0.09380 -0.01575 55 2S 0.17604 -0.02630 56 2PX -0.02451 0.03711 57 2PY -0.09996 0.10372 58 2PZ -0.01738 0.02498 59 3S -1.70697 0.38921 60 3PX 0.05569 -0.17595 61 3PY -0.68226 0.26416 62 3PZ -0.14506 0.04243 63 4XX 0.34446 -0.07047 64 4YY -0.01323 0.14727 65 4ZZ 0.37805 -0.09461 66 4XY -0.01664 -0.03650 67 4XZ -0.00458 -0.01129 68 4YZ -0.09569 0.05814 69 9 O 1S 0.03614 -0.02719 70 2S 0.17555 -0.15767 71 2PX -0.03481 0.01720 72 2PY 0.01635 -0.00812 73 2PZ 0.00187 -0.00114 74 3S -0.75677 0.62234 75 3PX -0.16717 0.15136 76 3PY 0.41147 -0.31872 77 3PZ 0.08338 -0.06874 78 4XX -0.01340 0.02284 79 4YY -0.02275 0.02942 80 4ZZ 0.19269 -0.16237 81 4XY 0.14398 -0.09935 82 4XZ 0.02972 -0.02315 83 4YZ -0.04803 0.04808 84 10 H 1S 0.07279 -0.06375 85 2S -0.03900 0.06069 86 11 C 1S 0.25288 0.18979 87 2S -1.28596 -0.98017 88 2PX 0.04481 0.03152 89 2PY 0.08707 0.01846 90 2PZ -0.02027 -0.00146 91 3S -0.02358 -0.97551 92 3PX 0.96266 1.06493 93 3PY 0.59161 0.22459 94 3PZ -0.10474 -0.05262 95 4XX 1.14915 0.91098 96 4YY 1.16344 0.88341 97 4ZZ 0.80986 0.61263 98 4XY 0.09359 0.08627 99 4XZ -0.01275 -0.02228 100 4YZ -0.08470 -0.05912 101 12 O 1S 0.09380 0.01576 102 2S 0.17605 0.02633 103 2PX 0.02451 0.03710 104 2PY 0.09996 0.10371 105 2PZ -0.01738 -0.02498 106 3S -1.70700 -0.38948 107 3PX -0.05569 -0.17593 108 3PY 0.68226 0.26422 109 3PZ -0.14507 -0.04245 110 4XX 0.34447 0.07052 111 4YY -0.01322 -0.14723 112 4ZZ 0.37806 0.09466 113 4XY -0.01664 0.03650 114 4XZ 0.00458 -0.01130 115 4YZ 0.09569 0.05814 116 13 O 1S 0.03614 0.02719 117 2S 0.17554 0.15766 118 2PX 0.03481 0.01720 119 2PY -0.01635 -0.00812 120 2PZ 0.00187 0.00114 121 3S -0.75671 -0.62224 122 3PX 0.16715 0.15133 123 3PY -0.41146 -0.31871 124 3PZ 0.08340 0.06875 125 4XX -0.01341 -0.02285 126 4YY -0.02276 -0.02944 127 4ZZ 0.19267 0.16235 128 4XY 0.14397 0.09934 129 4XZ -0.02974 -0.02317 130 4YZ 0.04804 0.04809 131 14 H 1S 0.07279 0.06375 132 2S -0.03900 -0.06069 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.21074 2 2S 0.14786 0.12195 3 2 C 1S -0.05357 -0.00518 2.05128 4 2S 0.10271 0.01952 -0.05254 0.30314 5 2PX 0.01169 0.01433 -0.00207 0.00708 0.38051 6 2PY 0.14936 0.11737 -0.00579 0.00536 0.00052 7 2PZ 0.22263 0.17512 -0.00027 0.00044 -0.00432 8 3S 0.09426 0.00218 -0.20206 0.30100 -0.03455 9 3PX 0.00780 0.01515 0.00494 -0.00597 0.16086 10 3PY 0.06396 0.05325 0.00552 -0.00371 0.01537 11 3PZ 0.11211 0.08704 0.00094 -0.00016 -0.00664 12 4XX -0.00873 -0.00633 -0.01506 -0.00635 -0.00868 13 4YY 0.00048 0.00130 -0.01702 -0.00273 0.00617 14 4ZZ 0.00894 0.00682 -0.01854 0.00088 0.00294 15 4XY 0.00018 -0.00007 -0.00007 0.00014 -0.01478 16 4XZ -0.00119 -0.00101 0.00019 -0.00041 -0.00166 17 4YZ 0.01302 0.01125 0.00007 -0.00017 -0.00158 18 3 H 1S -0.01543 -0.03373 -0.05319 0.10210 0.03539 19 2S -0.03440 -0.03331 -0.00409 0.01821 0.02525 20 4 C 1S 0.00743 0.00899 0.01158 -0.02217 -0.04671 21 2S -0.01976 -0.01959 -0.02217 0.03654 0.09366 22 2PX 0.01861 0.02360 0.04671 -0.09366 -0.15690 23 2PY -0.02421 -0.04745 -0.04559 0.09682 0.17132 24 2PZ -0.01887 -0.03566 0.00085 -0.00113 0.00137 25 3S -0.02687 -0.02343 0.00395 0.01634 0.10133 26 3PX 0.01378 0.00803 0.00253 -0.01347 -0.07732 27 3PY -0.01450 -0.02257 -0.00953 0.03256 0.07481 28 3PZ -0.01645 -0.02303 0.00003 -0.00045 0.00517 29 4XX -0.00177 -0.00265 -0.00200 0.00341 -0.00617 30 4YY 0.00366 0.00268 -0.00216 0.00294 0.00543 31 4ZZ 0.00065 0.00180 0.00202 -0.00485 -0.00472 32 4XY -0.00165 0.00055 0.00511 -0.00948 -0.00772 33 4XZ -0.00387 -0.00267 0.00001 -0.00005 0.00057 34 4YZ 0.00670 0.00682 -0.00007 0.00006 -0.00009 35 5 H 1S -0.01693 -0.01632 0.00743 -0.01976 -0.01861 36 2S -0.01632 -0.01686 0.00899 -0.01959 -0.02360 37 6 H 1S 0.02670 0.04170 0.00637 -0.01844 -0.01706 38 2S 0.04489 0.05496 0.00886 -0.02017 -0.01535 39 7 C 1S 0.00798 0.01298 0.01352 -0.02650 0.07250 40 2S -0.02225 -0.02962 -0.02785 0.04910 -0.16026 41 2PX -0.02830 -0.04145 -0.05292 0.10659 -0.24612 42 2PY -0.01910 -0.03542 -0.02545 0.04732 -0.12612 43 2PZ 0.00913 -0.01051 -0.00491 0.00959 -0.02388 44 3S -0.03373 -0.02968 0.00465 0.01245 -0.14414 45 3PX -0.00922 0.00006 0.01168 -0.00404 -0.03895 46 3PY 0.00283 0.00262 -0.00388 0.00938 -0.04398 47 3PZ -0.00282 -0.00895 -0.00063 0.00181 -0.00802 48 4XX -0.00139 -0.00434 -0.00608 0.00982 -0.00200 49 4YY 0.00343 0.00382 0.00243 -0.00555 0.01133 50 4ZZ 0.00135 0.00235 0.00063 -0.00183 0.00183 51 4XY 0.00264 -0.00102 -0.00656 0.01173 -0.01975 52 4XZ 0.00653 0.00393 -0.00121 0.00222 -0.00382 53 4YZ 0.00550 0.00788 0.00048 -0.00113 0.00217 54 8 O 1S -0.00270 -0.00229 -0.00230 0.00459 -0.00681 55 2S 0.00655 0.00616 0.00620 -0.01213 0.02124 56 2PX 0.02300 0.04587 0.02599 -0.04526 0.08208 57 2PY 0.02115 0.03876 0.00917 -0.02044 0.03652 58 2PZ -0.03139 -0.06005 0.00181 -0.00232 0.00821 59 3S 0.01475 0.00868 0.00042 -0.00129 0.00240 60 3PX 0.02046 0.03463 0.01777 -0.03419 0.06909 61 3PY 0.01528 0.02470 0.00334 -0.00749 0.01344 62 3PZ -0.02395 -0.04401 0.00048 -0.00008 0.00290 63 4XX -0.00046 -0.00029 -0.00003 0.00021 0.00020 64 4YY 0.00005 0.00153 0.00092 -0.00151 0.00201 65 4ZZ -0.00061 -0.00128 -0.00006 -0.00016 0.00087 66 4XY 0.00012 0.00100 -0.00012 0.00010 -0.00203 67 4XZ 0.00007 -0.00030 -0.00004 0.00003 -0.00041 68 4YZ -0.00122 -0.00274 0.00021 -0.00020 0.00032 69 9 O 1S 0.00328 -0.00393 -0.00595 0.01049 -0.02367 70 2S -0.00785 0.00658 0.01187 -0.02208 0.05202 71 2PX -0.01147 0.00060 0.01976 -0.03872 0.07480 72 2PY -0.00104 0.00756 -0.00231 0.01310 -0.02790 73 2PZ -0.02424 0.01728 -0.00083 0.00070 -0.00427 74 3S -0.00857 0.02305 0.03234 -0.05256 0.14341 75 3PX -0.00729 0.00070 0.01430 -0.02639 0.05327 76 3PY -0.00190 0.00113 -0.00348 0.01000 -0.02644 77 3PZ -0.01804 0.01331 -0.00122 0.00096 -0.00491 78 4XX -0.00030 -0.00139 -0.00236 0.00431 -0.01342 79 4YY 0.00022 -0.00070 -0.00038 -0.00012 0.00164 80 4ZZ 0.00018 -0.00067 -0.00090 0.00092 -0.00141 81 4XY 0.00129 0.00056 -0.00084 0.00158 -0.00124 82 4XZ 0.00151 0.00077 -0.00022 0.00041 -0.00030 83 4YZ 0.00162 -0.00012 0.00015 -0.00019 0.00067 84 10 H 1S 0.00552 -0.00388 -0.00957 0.01667 -0.03915 85 2S -0.00030 -0.00977 -0.01120 0.02176 -0.07057 86 11 C 1S 0.00201 0.00243 -0.00354 0.00609 0.01187 87 2S -0.00495 -0.00616 0.00783 -0.01386 -0.03134 88 2PX 0.01147 0.00945 -0.01143 0.02654 0.03791 89 2PY -0.00039 0.00020 -0.00287 0.00274 0.01513 90 2PZ -0.01154 -0.00124 0.00088 -0.00112 -0.00010 91 3S -0.00334 -0.00362 0.00783 -0.02205 -0.04018 92 3PX 0.00949 0.00476 -0.00729 0.01670 0.02111 93 3PY 0.00004 -0.00057 -0.00538 0.01149 0.02471 94 3PZ -0.00398 0.00279 0.00177 -0.00387 -0.00504 95 4XX -0.00065 -0.00118 -0.00166 0.00339 0.00855 96 4YY 0.00087 0.00200 0.00031 -0.00132 -0.00316 97 4ZZ 0.00023 -0.00025 -0.00008 0.00008 -0.00057 98 4XY 0.00058 -0.00032 0.00092 -0.00223 -0.00565 99 4XZ 0.00047 0.00139 0.00003 -0.00006 -0.00035 100 4YZ 0.00056 0.00169 -0.00002 0.00000 0.00000 101 12 O 1S 0.00121 -0.00105 -0.00130 0.00197 0.00382 102 2S -0.00215 0.00272 0.00203 -0.00362 -0.00775 103 2PX 0.00807 -0.01114 -0.01216 0.02655 0.03257 104 2PY -0.00609 0.00589 0.00076 0.00044 0.00349 105 2PZ -0.00342 0.01568 0.00114 -0.00457 -0.00881 106 3S -0.00536 0.00420 0.00783 -0.01093 -0.02149 107 3PX 0.00397 -0.00953 -0.00827 0.01711 0.02292 108 3PY -0.00225 0.00462 -0.00093 0.00158 0.00430 109 3PZ -0.00131 0.01150 0.00123 -0.00349 -0.00735 110 4XX 0.00026 0.00021 -0.00049 0.00046 0.00104 111 4YY 0.00029 -0.00072 -0.00022 0.00027 0.00033 112 4ZZ 0.00013 0.00040 -0.00042 0.00023 0.00002 113 4XY -0.00063 0.00014 0.00089 -0.00171 -0.00254 114 4XZ -0.00020 -0.00047 -0.00021 0.00035 0.00040 115 4YZ 0.00063 -0.00043 -0.00014 0.00025 0.00030 116 13 O 1S 0.00048 0.00024 0.00177 -0.00276 -0.00805 117 2S -0.00038 0.00023 -0.00447 0.00699 0.01816 118 2PX -0.00069 -0.00145 0.00722 -0.01616 -0.02758 119 2PY 0.00127 0.00662 0.00241 0.00431 0.00253 120 2PZ 0.00935 0.00551 0.00082 -0.00125 -0.00532 121 3S -0.00589 -0.00327 -0.00689 0.01449 0.04699 122 3PX 0.00046 0.00028 0.00437 -0.01186 -0.02201 123 3PY -0.00124 0.00329 0.00239 0.00136 0.00229 124 3PZ 0.00749 0.00355 0.00037 -0.00041 -0.00433 125 4XX 0.00012 0.00007 0.00071 -0.00184 -0.00431 126 4YY 0.00033 0.00053 -0.00014 0.00033 0.00006 127 4ZZ 0.00017 0.00004 -0.00033 -0.00001 -0.00023 128 4XY 0.00021 0.00034 0.00028 -0.00084 -0.00110 129 4XZ 0.00058 0.00042 -0.00004 0.00016 0.00005 130 4YZ 0.00028 0.00034 0.00005 -0.00015 -0.00036 131 14 H 1S -0.00032 0.00053 0.00409 -0.00707 -0.01488 132 2S 0.00004 -0.00173 0.00361 -0.00658 -0.01942 6 7 8 9 10 6 2PY 0.40582 7 2PZ -0.00104 0.41734 8 3S -0.00639 -0.00740 0.41124 9 3PX 0.00488 0.00437 -0.05718 0.10141 10 3PY 0.18255 -0.00337 -0.03759 0.01676 0.09270 11 3PZ -0.00754 0.21387 -0.00428 0.00137 -0.00450 12 4XX -0.01532 -0.00124 -0.00522 -0.00341 -0.00689 13 4YY 0.00304 -0.00097 -0.00383 0.00348 0.00217 14 4ZZ 0.01881 0.00241 0.00181 0.00120 0.00832 15 4XY 0.00394 -0.00159 -0.00031 -0.00432 0.00149 16 4XZ -0.00151 -0.00063 -0.00059 -0.00064 -0.00076 17 4YZ -0.00152 0.02409 -0.00074 -0.00017 -0.00087 18 3 H 1S 0.16672 -0.20667 0.09947 0.01223 0.07570 19 2S 0.12285 -0.15633 0.00608 0.01631 0.05881 20 4 C 1S 0.04559 0.00085 0.00395 -0.00253 0.00953 21 2S -0.09682 -0.00114 0.01634 0.01347 -0.03256 22 2PX 0.17132 -0.00135 -0.10133 -0.07731 0.07482 23 2PY -0.14492 -0.00055 0.08214 0.06823 -0.06568 24 2PZ 0.00053 0.00743 -0.01022 0.00345 -0.00078 25 3S -0.08214 -0.01024 -0.00326 -0.01813 -0.02657 26 3PX 0.06823 -0.00344 0.01813 -0.05692 0.01705 27 3PY -0.06568 0.00077 0.02657 0.01705 -0.03016 28 3PZ 0.00256 -0.01084 -0.00710 0.00495 0.00197 29 4XX -0.00673 0.00021 0.00299 -0.00252 -0.00337 30 4YY 0.00639 -0.00010 0.00235 0.00327 0.00320 31 4ZZ 0.00581 -0.00004 -0.00408 -0.00202 0.00267 32 4XY 0.00470 0.00028 -0.01083 -0.00272 0.00258 33 4XZ -0.00004 -0.00739 -0.00026 0.00040 0.00029 34 4YZ -0.00011 0.00988 0.00039 0.00009 0.00011 35 5 H 1S 0.02422 -0.01886 -0.02687 -0.01378 0.01450 36 2S 0.04745 -0.03565 -0.02343 -0.00803 0.02257 37 6 H 1S 0.02312 0.01693 -0.01833 -0.01321 0.01642 38 2S 0.05361 0.03722 -0.02463 0.00004 0.03002 39 7 C 1S 0.03489 0.00539 -0.00474 0.00802 0.01609 40 2S -0.07941 -0.01175 0.03321 -0.03485 -0.04310 41 2PX -0.13120 -0.01937 0.07899 -0.09384 -0.05088 42 2PY -0.04503 -0.01630 0.10226 -0.08593 -0.02556 43 2PZ -0.01842 0.04845 0.02062 -0.01385 -0.00376 44 3S -0.07303 -0.01205 -0.00932 -0.02614 -0.03358 45 3PX -0.02371 0.00194 -0.06980 0.01405 0.00853 46 3PY 0.00118 0.00070 -0.00377 -0.01056 0.00088 47 3PZ -0.00103 0.00586 -0.00095 -0.00052 0.00250 48 4XX -0.00986 -0.00151 0.02027 -0.00508 -0.00641 49 4YY 0.01414 0.00009 -0.01532 0.00709 0.00941 50 4ZZ 0.00139 0.00230 0.00087 -0.00149 0.00001 51 4XY 0.00036 -0.00181 0.02532 -0.01315 -0.00538 52 4XZ -0.00236 0.01207 0.00428 -0.00245 -0.00188 53 4YZ 0.00174 0.00806 -0.00324 0.00211 -0.00012 54 8 O 1S -0.00902 -0.00175 0.00514 -0.00031 -0.00550 55 2S 0.02311 0.00340 -0.01746 0.00895 0.01114 56 2PX 0.06709 0.01023 -0.26075 0.13214 0.09860 57 2PY 0.02499 0.01332 -0.04869 0.04956 -0.00586 58 2PZ 0.01434 -0.04046 -0.01504 0.01109 0.02217 59 3S 0.03576 0.01005 -0.00531 -0.01092 0.02171 60 3PX 0.05995 0.00852 -0.17499 0.09159 0.07268 61 3PY 0.01436 0.01195 -0.02187 0.02164 -0.00363 62 3PZ 0.01095 -0.03448 -0.00789 0.00454 0.01626 63 4XX -0.00097 -0.00049 -0.00106 0.00049 0.00036 64 4YY -0.00058 -0.00013 -0.00267 0.00312 -0.00168 65 4ZZ 0.00054 -0.00063 0.00046 -0.00026 0.00058 66 4XY -0.00030 -0.00023 -0.00927 0.00364 0.00256 67 4XZ -0.00015 0.00051 -0.00195 0.00075 0.00069 68 4YZ 0.00001 -0.00065 -0.00095 0.00094 0.00068 69 9 O 1S -0.00136 0.00052 0.03712 -0.00789 -0.01066 70 2S 0.00282 -0.00264 -0.07300 0.01572 0.02151 71 2PX 0.01470 0.00058 -0.10919 0.05117 0.02431 72 2PY -0.02046 0.00388 -0.06756 -0.02107 0.00778 73 2PZ 0.00240 -0.04224 0.00182 -0.00241 -0.01400 74 3S 0.01205 0.00118 -0.18111 0.07170 0.04921 75 3PX 0.00551 0.00212 -0.06221 0.03155 0.01229 76 3PY -0.01481 0.00221 -0.02745 -0.02362 0.00011 77 3PZ 0.00233 -0.03379 0.00661 -0.00397 -0.01190 78 4XX -0.00286 -0.00052 0.00750 -0.00740 -0.00208 79 4YY 0.00196 -0.00077 0.00762 0.00079 -0.00137 80 4ZZ -0.00046 0.00009 0.00197 -0.00129 -0.00044 81 4XY 0.00151 -0.00017 0.00592 -0.00205 0.00001 82 4XZ -0.00011 0.00272 0.00122 -0.00039 -0.00005 83 4YZ 0.00025 0.00229 0.00058 0.00038 0.00039 84 10 H 1S -0.00519 0.00110 0.06768 -0.02822 -0.01240 85 2S -0.01844 0.00097 0.07398 -0.04435 -0.02287 86 11 C 1S -0.00397 -0.00073 0.01436 0.01611 -0.00393 87 2S 0.00861 0.00147 -0.03211 -0.03564 0.00897 88 2PX -0.00814 -0.00417 0.04716 -0.00061 -0.00695 89 2PY -0.00696 -0.00298 0.00878 0.01965 0.00479 90 2PZ -0.00166 -0.01540 -0.00815 0.00678 0.00681 91 3S 0.01107 0.00820 -0.04891 -0.01807 0.01437 92 3PX 0.00557 -0.00177 0.03052 -0.01764 -0.00122 93 3PY -0.00361 -0.00661 0.01640 0.00677 -0.00261 94 3PZ 0.00027 -0.00557 -0.00770 0.00358 0.00501 95 4XX -0.00450 -0.00048 0.00111 0.00081 -0.00149 96 4YY 0.00209 0.00030 0.00078 0.00283 0.00076 97 4ZZ 0.00041 0.00028 0.00090 -0.00023 -0.00053 98 4XY 0.00535 -0.00069 0.00005 -0.00893 0.00263 99 4XZ -0.00028 -0.00037 -0.00052 0.00062 -0.00010 100 4YZ 0.00011 0.00031 0.00059 0.00120 0.00101 101 12 O 1S 0.00248 -0.00121 0.00739 -0.00715 0.00061 102 2S -0.00602 0.00315 -0.01581 0.01410 -0.00135 103 2PX 0.01059 -0.01131 0.07521 -0.07973 -0.00479 104 2PY -0.01424 0.00120 -0.02149 0.03770 -0.00769 105 2PZ 0.00538 -0.01342 0.00453 0.01392 0.01830 106 3S -0.00910 0.00537 -0.02643 0.02212 -0.00515 107 3PX 0.00652 -0.00854 0.04853 -0.05301 -0.00265 108 3PY -0.00816 0.00165 -0.01343 0.02324 -0.00298 109 3PZ 0.00390 -0.00744 0.00398 0.00955 0.01189 110 4XX 0.00057 -0.00017 -0.00014 0.00133 0.00033 111 4YY -0.00017 0.00028 0.00182 -0.00316 -0.00016 112 4ZZ -0.00004 -0.00003 0.00086 0.00017 0.00010 113 4XY -0.00045 0.00060 -0.00402 0.00265 0.00025 114 4XZ 0.00000 -0.00070 0.00083 -0.00091 -0.00028 115 4YZ -0.00001 0.00121 -0.00006 -0.00051 -0.00098 116 13 O 1S 0.00662 -0.00021 -0.01706 -0.00829 0.00806 117 2S -0.01578 0.00171 0.03439 0.01444 -0.01764 118 2PX 0.02263 0.00017 -0.03682 -0.01792 0.02005 119 2PY -0.00431 0.00269 -0.06466 -0.01499 0.01260 120 2PZ 0.00512 0.00707 -0.00179 -0.02204 -0.00504 121 3S -0.03654 -0.00251 0.05716 0.05217 -0.03148 122 3PX 0.01395 0.00255 -0.02279 -0.01339 0.01167 123 3PY -0.00640 0.00146 -0.04617 -0.00321 0.00702 124 3PZ 0.00459 0.00541 -0.00106 -0.01908 -0.00402 125 4XX 0.00255 0.00034 -0.00180 -0.00283 0.00101 126 4YY -0.00013 0.00030 -0.00388 -0.00238 0.00108 127 4ZZ -0.00011 0.00046 0.00049 0.00003 -0.00008 128 4XY 0.00131 0.00023 -0.00250 -0.00023 0.00117 129 4XZ -0.00008 0.00071 0.00057 -0.00025 -0.00030 130 4YZ 0.00022 0.00008 0.00025 -0.00047 -0.00021 131 14 H 1S 0.01145 0.00003 -0.02783 -0.01365 0.01136 132 2S 0.01681 -0.00260 -0.01570 -0.02141 0.01084 11 12 13 14 15 11 3PZ 0.11327 12 4XX -0.00026 0.00152 13 4YY -0.00055 -0.00029 0.00060 14 4ZZ 0.00089 -0.00075 0.00036 0.00110 15 4XY -0.00078 0.00022 -0.00022 0.00006 0.00088 16 4XZ -0.00033 0.00012 -0.00005 -0.00008 0.00005 17 4YZ 0.01270 0.00001 -0.00009 0.00008 -0.00006 18 3 H 1S -0.10997 -0.00851 0.00203 0.00728 0.00133 19 2S -0.08069 -0.00571 0.00258 0.00503 0.00109 20 4 C 1S 0.00003 -0.00200 -0.00216 0.00202 0.00511 21 2S -0.00045 0.00341 0.00294 -0.00485 -0.00948 22 2PX -0.00516 0.00617 -0.00543 0.00472 0.00772 23 2PY -0.00257 0.00673 -0.00639 -0.00581 -0.00470 24 2PZ -0.01084 0.00021 -0.00010 -0.00004 0.00028 25 3S -0.00710 0.00299 0.00235 -0.00408 -0.01083 26 3PX -0.00494 0.00252 -0.00327 0.00202 0.00272 27 3PY -0.00197 0.00337 -0.00320 -0.00267 -0.00258 28 3PZ -0.01369 0.00018 -0.00013 0.00000 0.00016 29 4XX 0.00018 0.00072 -0.00055 -0.00037 0.00044 30 4YY -0.00013 -0.00055 0.00025 0.00038 -0.00014 31 4ZZ 0.00000 -0.00037 0.00038 0.00026 0.00004 32 4XY 0.00016 0.00044 -0.00014 0.00004 0.00034 33 4XZ -0.00395 -0.00004 0.00008 -0.00003 0.00000 34 4YZ 0.00580 -0.00010 0.00003 0.00007 -0.00008 35 5 H 1S -0.01645 -0.00177 0.00366 0.00065 -0.00165 36 2S -0.02303 -0.00265 0.00268 0.00180 0.00055 37 6 H 1S 0.01665 -0.00281 0.00427 0.00106 -0.00233 38 2S 0.02296 -0.00368 0.00288 0.00275 -0.00033 39 7 C 1S 0.00050 -0.00586 0.00075 0.00236 -0.00454 40 2S -0.00167 0.01137 -0.00287 -0.00593 0.00960 41 2PX -0.00856 0.00582 -0.00453 -0.00716 0.00979 42 2PY -0.00278 0.00771 -0.00730 -0.00356 -0.00033 43 2PZ 0.01878 0.00156 -0.00056 -0.00166 0.00101 44 3S -0.00114 0.00885 -0.00290 -0.00547 0.00770 45 3PX 0.00110 0.00248 0.00012 -0.00176 0.00356 46 3PY 0.00095 0.00138 -0.00082 -0.00039 0.00193 47 3PZ -0.00097 0.00022 0.00037 -0.00052 0.00108 48 4XX -0.00026 0.00013 -0.00041 -0.00036 -0.00035 49 4YY 0.00001 -0.00056 0.00056 0.00067 -0.00017 50 4ZZ 0.00046 -0.00043 -0.00006 0.00018 -0.00034 51 4XY -0.00092 -0.00028 -0.00036 0.00005 0.00060 52 4XZ 0.00743 -0.00001 -0.00012 -0.00001 -0.00001 53 4YZ 0.00238 -0.00001 0.00001 0.00017 -0.00005 54 8 O 1S 0.00083 -0.00027 -0.00060 -0.00055 -0.00037 55 2S -0.00246 0.00024 0.00154 0.00130 0.00048 56 2PX -0.00193 -0.00215 0.00577 0.00254 0.00513 57 2PY 0.00593 -0.00177 0.00425 0.00168 0.00334 58 2PZ -0.01086 -0.00064 0.00270 -0.00069 0.00244 59 3S -0.00084 -0.00005 0.00019 0.00186 -0.00052 60 3PX -0.00097 -0.00217 0.00398 0.00248 0.00268 61 3PY 0.00508 -0.00108 0.00198 0.00099 0.00164 62 3PZ -0.00939 -0.00043 0.00163 -0.00042 0.00148 63 4XX -0.00020 -0.00006 0.00001 -0.00004 -0.00001 64 4YY 0.00004 0.00011 0.00019 -0.00002 0.00023 65 4ZZ -0.00019 -0.00004 0.00000 0.00000 -0.00007 66 4XY -0.00042 0.00008 0.00016 -0.00006 0.00048 67 4XZ 0.00036 0.00001 0.00005 -0.00003 0.00011 68 4YZ -0.00003 0.00002 0.00016 -0.00008 0.00019 69 9 O 1S 0.00062 -0.00119 -0.00068 -0.00022 0.00101 70 2S -0.00130 0.00242 0.00128 0.00044 -0.00248 71 2PX 0.00066 0.00566 -0.00009 -0.00097 -0.00411 72 2PY 0.00700 -0.00330 0.00200 -0.00021 -0.00106 73 2PZ -0.06301 -0.00096 0.00032 -0.00013 0.00109 74 3S -0.00201 -0.00003 0.00442 0.00141 -0.00514 75 3PX 0.00133 0.00272 0.00018 -0.00048 -0.00287 76 3PY 0.00559 -0.00171 0.00086 -0.00026 -0.00091 77 3PZ -0.04721 -0.00056 0.00001 -0.00004 0.00069 78 4XX -0.00013 0.00027 -0.00028 -0.00016 0.00046 79 4YY -0.00084 0.00015 -0.00011 0.00005 0.00011 80 4ZZ 0.00069 -0.00006 -0.00005 -0.00001 -0.00005 81 4XY -0.00018 -0.00048 0.00004 0.00019 0.00008 82 4XZ 0.00149 -0.00009 0.00001 0.00003 0.00002 83 4YZ 0.00312 0.00007 -0.00003 0.00004 -0.00006 84 10 H 1S 0.00180 -0.00084 -0.00079 0.00033 0.00217 85 2S 0.00218 0.00047 -0.00180 -0.00080 0.00216 86 11 C 1S 0.00045 -0.00255 0.00126 0.00016 -0.00073 87 2S -0.00093 0.00566 -0.00292 -0.00053 0.00168 88 2PX -0.00280 -0.01022 0.00546 0.00259 -0.00088 89 2PY -0.00549 -0.00288 0.00152 -0.00001 -0.00031 90 2PZ -0.01503 0.00110 -0.00037 -0.00042 0.00012 91 3S 0.00308 0.00508 -0.00283 -0.00062 0.00297 92 3PX -0.00410 -0.00309 0.00112 0.00113 -0.00166 93 3PY -0.00311 -0.00126 0.00045 0.00031 -0.00105 94 3PZ -0.00631 0.00047 -0.00008 -0.00022 0.00027 95 4XX -0.00030 0.00014 -0.00004 -0.00016 -0.00047 96 4YY 0.00032 -0.00043 0.00034 0.00014 0.00014 97 4ZZ 0.00024 -0.00009 -0.00001 0.00002 0.00001 98 4XY -0.00167 0.00030 -0.00028 0.00007 -0.00008 99 4XZ 0.00047 -0.00008 0.00009 0.00002 0.00006 100 4YZ -0.00023 0.00005 -0.00008 -0.00004 -0.00004 101 12 O 1S -0.00283 -0.00009 -0.00029 -0.00001 -0.00011 102 2S 0.00608 0.00026 0.00067 0.00011 0.00040 103 2PX -0.02191 -0.00197 -0.00172 0.00120 -0.00328 104 2PY 0.00856 0.00220 -0.00039 -0.00088 -0.00021 105 2PZ -0.01702 -0.00024 0.00009 -0.00023 0.00014 106 3S 0.00922 0.00091 0.00079 -0.00030 0.00063 107 3PX -0.01551 -0.00066 -0.00157 0.00062 -0.00215 108 3PY 0.00570 0.00114 -0.00014 -0.00041 -0.00008 109 3PZ -0.01005 -0.00015 0.00004 -0.00017 0.00008 110 4XX 0.00011 0.00001 0.00000 0.00002 -0.00001 111 4YY -0.00025 -0.00009 -0.00002 0.00003 0.00000 112 4ZZ -0.00019 -0.00003 0.00001 0.00000 -0.00002 113 4XY 0.00094 0.00031 -0.00007 -0.00011 0.00017 114 4XZ -0.00034 -0.00006 0.00002 0.00002 -0.00003 115 4YZ 0.00130 -0.00001 0.00001 0.00003 -0.00001 116 13 O 1S -0.00020 0.00051 -0.00034 0.00026 0.00023 117 2S 0.00122 -0.00109 0.00094 -0.00040 -0.00039 118 2PX -0.00162 0.00301 -0.00216 -0.00037 0.00031 119 2PY 0.01052 -0.00063 0.00145 0.00116 0.00104 120 2PZ 0.00559 0.00027 0.00007 0.00027 0.00016 121 3S 0.00151 -0.00250 0.00201 -0.00108 -0.00127 122 3PX 0.00008 0.00196 -0.00126 -0.00024 0.00039 123 3PY 0.00798 -0.00017 0.00101 0.00053 0.00072 124 3PZ 0.00479 0.00012 0.00006 0.00029 0.00013 125 4XX -0.00003 0.00039 -0.00024 -0.00002 0.00012 126 4YY 0.00045 -0.00009 0.00011 0.00010 0.00004 127 4ZZ 0.00011 0.00002 -0.00003 -0.00002 -0.00002 128 4XY 0.00023 0.00006 -0.00003 0.00001 0.00001 129 4XZ 0.00053 -0.00003 0.00001 0.00002 0.00000 130 4YZ 0.00000 0.00004 -0.00002 -0.00001 0.00000 131 14 H 1S 0.00091 0.00147 -0.00083 0.00010 0.00049 132 2S -0.00297 0.00170 -0.00139 0.00021 0.00052 16 17 18 19 20 16 4XZ 0.00030 17 4YZ -0.00010 0.00175 18 3 H 1S -0.00055 -0.01346 0.20902 19 2S -0.00026 -0.01109 0.14011 0.11414 20 4 C 1S -0.00001 0.00007 0.00637 0.00886 2.05128 21 2S 0.00005 -0.00005 -0.01844 -0.02017 -0.05254 22 2PX 0.00057 -0.00009 0.01706 0.01535 0.00207 23 2PY -0.00004 -0.00011 -0.02312 -0.05362 0.00579 24 2PZ 0.00739 -0.00988 0.01693 0.03721 -0.00027 25 3S 0.00026 -0.00039 -0.01833 -0.02463 -0.20206 26 3PX 0.00040 0.00009 0.01321 -0.00004 -0.00494 27 3PY 0.00029 0.00012 -0.01643 -0.03002 -0.00552 28 3PZ 0.00395 -0.00580 0.01665 0.02296 0.00094 29 4XX 0.00004 0.00010 -0.00281 -0.00368 -0.01506 30 4YY -0.00008 -0.00003 0.00427 0.00289 -0.01702 31 4ZZ 0.00003 -0.00007 0.00106 0.00275 -0.01854 32 4XY 0.00000 0.00008 -0.00234 -0.00033 -0.00007 33 4XZ 0.00005 -0.00041 0.00367 0.00261 -0.00019 34 4YZ -0.00041 0.00120 -0.00615 -0.00638 -0.00007 35 5 H 1S 0.00387 -0.00669 0.02670 0.04489 -0.05357 36 2S 0.00267 -0.00682 0.04170 0.05496 -0.00518 37 6 H 1S -0.00367 0.00615 -0.01178 -0.00984 -0.05319 38 2S -0.00261 0.00638 -0.00984 -0.01096 -0.00409 39 7 C 1S -0.00086 -0.00023 0.00796 0.01109 -0.00354 40 2S 0.00183 0.00048 -0.02248 -0.02531 0.00783 41 2PX 0.00163 0.00058 -0.02799 -0.04118 0.01143 42 2PY 0.00104 -0.00047 -0.01221 -0.02520 0.00287 43 2PZ -0.00648 -0.00124 -0.01764 -0.00526 0.00088 44 3S 0.00140 0.00004 -0.03058 -0.02028 0.00783 45 3PX 0.00058 0.00084 -0.01557 -0.00761 0.00729 46 3PY 0.00085 0.00050 -0.00192 -0.00282 0.00538 47 3PZ -0.00329 -0.00177 0.00370 0.00860 0.00177 48 4XX -0.00004 -0.00013 -0.00009 -0.00233 -0.00166 49 4YY -0.00014 -0.00016 0.00494 0.00590 0.00031 50 4ZZ 0.00001 0.00021 -0.00134 -0.00158 -0.00008 51 4XY 0.00000 -0.00010 0.00368 0.00026 0.00092 52 4XZ 0.00025 0.00079 -0.00684 -0.00525 -0.00003 53 4YZ 0.00017 0.00082 -0.00428 -0.00505 0.00002 54 8 O 1S -0.00002 -0.00013 -0.00169 -0.00079 -0.00130 55 2S 0.00006 0.00016 0.00511 0.00348 0.00203 56 2PX 0.00079 0.00165 0.01456 0.02225 0.01216 57 2PY 0.00216 0.00254 0.00087 0.00604 -0.00076 58 2PZ -0.00648 -0.00850 0.04397 0.06249 0.00114 59 3S -0.00039 0.00030 0.00704 0.00104 0.00783 60 3PX 0.00037 0.00101 0.01470 0.01860 0.00828 61 3PY 0.00116 0.00179 -0.00152 0.00037 0.00093 62 3PZ -0.00393 -0.00603 0.03308 0.04449 0.00123 63 4XX 0.00000 -0.00001 -0.00004 -0.00004 -0.00049 64 4YY 0.00024 0.00016 -0.00062 -0.00032 -0.00022 65 4ZZ -0.00017 -0.00019 0.00091 0.00122 -0.00042 66 4XY 0.00010 0.00009 -0.00010 -0.00006 0.00089 67 4XZ -0.00004 -0.00004 -0.00009 0.00036 0.00021 68 4YZ -0.00042 -0.00039 0.00142 0.00264 0.00014 69 9 O 1S 0.00019 0.00004 0.00155 -0.00319 0.00177 70 2S -0.00042 -0.00030 -0.00236 0.00780 -0.00447 71 2PX -0.00055 -0.00049 -0.00624 0.00559 -0.00722 72 2PY 0.00076 0.00083 -0.01099 0.00261 -0.00241 73 2PZ -0.00505 -0.00275 0.02830 0.00221 0.00082 74 3S -0.00075 0.00020 -0.00425 0.01551 -0.00689 75 3PX -0.00037 -0.00012 -0.00610 0.00181 -0.00437 76 3PY 0.00044 0.00032 -0.00764 0.00157 -0.00239 77 3PZ -0.00319 -0.00182 0.02117 0.00030 0.00037 78 4XX 0.00006 0.00001 -0.00052 -0.00130 0.00071 79 4YY -0.00010 -0.00013 0.00167 0.00044 -0.00014 80 4ZZ 0.00012 0.00002 -0.00021 -0.00013 -0.00033 81 4XY 0.00001 0.00000 0.00139 0.00048 0.00028 82 4XZ -0.00008 0.00012 -0.00110 -0.00075 0.00004 83 4YZ 0.00034 0.00022 -0.00154 -0.00057 -0.00005 84 10 H 1S 0.00031 0.00020 0.00201 -0.00455 0.00409 85 2S 0.00027 0.00025 -0.00547 -0.01046 0.00361 86 11 C 1S -0.00006 -0.00023 0.00395 0.00730 0.01352 87 2S 0.00012 0.00048 -0.00958 -0.01752 -0.02785 88 2PX 0.00021 -0.00080 0.02044 0.01898 0.05292 89 2PY 0.00022 -0.00063 0.00495 -0.00424 0.02545 90 2PZ 0.00157 -0.00124 0.00504 -0.00696 -0.00491 91 3S -0.00003 0.00080 -0.01446 -0.01677 0.00465 92 3PX 0.00027 0.00008 0.01005 -0.00260 -0.01168 93 3PY -0.00016 -0.00045 0.00816 0.00520 0.00388 94 3PZ 0.00053 0.00003 -0.00037 -0.00732 -0.00063 95 4XX -0.00001 0.00001 -0.00028 -0.00134 -0.00608 96 4YY -0.00001 0.00003 0.00071 0.00173 0.00243 97 4ZZ 0.00002 -0.00005 0.00016 0.00100 0.00063 98 4XY 0.00008 0.00003 0.00032 -0.00357 -0.00656 99 4XZ -0.00023 0.00029 -0.00041 -0.00001 0.00121 100 4YZ -0.00007 0.00028 -0.00084 -0.00335 -0.00048 101 12 O 1S 0.00006 -0.00004 0.00229 -0.00451 -0.00230 102 2S -0.00012 0.00013 -0.00471 0.00894 0.00620 103 2PX 0.00115 -0.00002 0.01158 -0.04289 -0.02599 104 2PY -0.00037 0.00073 -0.00849 0.01370 -0.00917 105 2PZ 0.00047 0.00133 0.00126 -0.03430 0.00181 106 3S 0.00005 0.00028 -0.01063 0.01371 0.00042 107 3PX 0.00074 -0.00006 0.00715 -0.03107 -0.01777 108 3PY -0.00033 0.00055 -0.00464 0.00752 -0.00334 109 3PZ 0.00017 0.00112 -0.00030 -0.02373 0.00048 110 4XX -0.00003 -0.00001 0.00057 0.00083 -0.00003 111 4YY 0.00000 -0.00001 0.00001 -0.00137 0.00092 112 4ZZ 0.00001 0.00004 -0.00001 -0.00064 -0.00006 113 4XY -0.00005 0.00003 -0.00109 0.00100 -0.00012 114 4XZ -0.00001 -0.00004 0.00049 0.00034 0.00004 115 4YZ -0.00006 -0.00001 -0.00024 0.00185 -0.00021 116 13 O 1S 0.00008 -0.00001 0.00032 -0.00070 -0.00595 117 2S -0.00016 0.00020 -0.00157 0.00066 0.01187 118 2PX 0.00016 0.00002 -0.00279 -0.00769 -0.01976 119 2PY -0.00040 0.00025 0.00050 0.02379 0.00231 120 2PZ -0.00097 0.00158 -0.00567 0.00290 -0.00083 121 3S -0.00059 -0.00039 0.00062 0.01033 0.03234 122 3PX 0.00013 0.00024 -0.00391 -0.00671 -0.01430 123 3PY -0.00039 0.00007 -0.00077 0.01851 0.00348 124 3PZ -0.00081 0.00117 -0.00373 0.00344 -0.00122 125 4XX 0.00003 0.00005 -0.00060 -0.00104 -0.00236 126 4YY -0.00001 0.00005 -0.00006 0.00055 -0.00038 127 4ZZ 0.00002 0.00003 -0.00035 -0.00077 -0.00090 128 4XY -0.00001 0.00001 -0.00005 0.00034 -0.00084 129 4XZ -0.00006 0.00010 -0.00040 -0.00026 0.00022 130 4YZ -0.00004 0.00008 -0.00027 -0.00024 -0.00015 131 14 H 1S 0.00007 0.00000 -0.00065 0.00133 -0.00957 132 2S 0.00023 -0.00012 0.00127 -0.00429 -0.01120 21 22 23 24 25 21 2S 0.30314 22 2PX -0.00708 0.38051 23 2PY -0.00536 0.00052 0.40582 24 2PZ 0.00045 0.00432 0.00103 0.41734 25 3S 0.30100 0.03454 0.00639 -0.00739 0.41124 26 3PX 0.00597 0.16086 0.00488 -0.00437 0.05718 27 3PY 0.00371 0.01537 0.18255 0.00336 0.03759 28 3PZ -0.00016 0.00664 0.00754 0.21387 -0.00427 29 4XX -0.00635 0.00868 0.01532 -0.00124 -0.00522 30 4YY -0.00273 -0.00617 -0.00304 -0.00097 -0.00383 31 4ZZ 0.00088 -0.00294 -0.01881 0.00240 0.00181 32 4XY 0.00014 0.01478 -0.00394 -0.00160 -0.00031 33 4XZ 0.00041 -0.00165 -0.00151 0.00063 0.00059 34 4YZ 0.00017 -0.00159 -0.00152 -0.02409 0.00074 35 5 H 1S 0.10271 -0.01169 -0.14940 0.22261 0.09426 36 2S 0.01952 -0.01433 -0.11740 0.17510 0.00218 37 6 H 1S 0.10210 -0.03539 -0.16668 -0.20669 0.09947 38 2S 0.01821 -0.02526 -0.12282 -0.15636 0.00608 39 7 C 1S 0.00609 -0.01187 0.00397 -0.00073 0.01436 40 2S -0.01386 0.03134 -0.00861 0.00147 -0.03211 41 2PX -0.02654 0.03791 -0.00814 0.00417 -0.04715 42 2PY -0.00274 0.01513 -0.00696 0.00298 -0.00878 43 2PZ -0.00112 0.00011 0.00166 -0.01541 -0.00815 44 3S -0.02205 0.04019 -0.01107 0.00819 -0.04891 45 3PX -0.01670 0.02111 0.00558 0.00177 -0.03052 46 3PY -0.01149 0.02471 -0.00361 0.00661 -0.01640 47 3PZ -0.00387 0.00504 -0.00027 -0.00558 -0.00770 48 4XX 0.00339 -0.00855 0.00450 -0.00048 0.00111 49 4YY -0.00132 0.00316 -0.00209 0.00030 0.00078 50 4ZZ 0.00008 0.00057 -0.00041 0.00028 0.00090 51 4XY -0.00223 0.00565 -0.00535 -0.00069 0.00005 52 4XZ 0.00006 -0.00035 -0.00028 0.00037 0.00052 53 4YZ 0.00000 0.00000 0.00011 -0.00031 -0.00059 54 8 O 1S 0.00197 -0.00382 -0.00248 -0.00121 0.00739 55 2S -0.00362 0.00775 0.00602 0.00315 -0.01581 56 2PX -0.02655 0.03257 0.01059 0.01131 -0.07521 57 2PY -0.00044 0.00349 -0.01425 -0.00120 0.02149 58 2PZ -0.00457 0.00881 -0.00537 -0.01342 0.00453 59 3S -0.01094 0.02149 0.00910 0.00537 -0.02643 60 3PX -0.01711 0.02292 0.00651 0.00854 -0.04853 61 3PY -0.00158 0.00431 -0.00816 -0.00165 0.01343 62 3PZ -0.00348 0.00735 -0.00390 -0.00744 0.00398 63 4XX 0.00046 -0.00104 -0.00057 -0.00017 -0.00014 64 4YY 0.00027 -0.00033 0.00017 0.00028 0.00182 65 4ZZ 0.00023 -0.00002 0.00004 -0.00003 0.00086 66 4XY -0.00171 0.00254 0.00045 0.00060 -0.00402 67 4XZ -0.00035 0.00040 0.00000 0.00070 -0.00083 68 4YZ -0.00025 0.00030 -0.00001 -0.00121 0.00006 69 9 O 1S -0.00276 0.00805 -0.00662 -0.00021 -0.01706 70 2S 0.00699 -0.01816 0.01578 0.00171 0.03439 71 2PX 0.01616 -0.02758 0.02263 -0.00016 0.03683 72 2PY -0.00431 0.00254 -0.00431 -0.00269 0.06465 73 2PZ -0.00125 0.00531 -0.00511 0.00707 -0.00177 74 3S 0.01449 -0.04699 0.03654 -0.00250 0.05716 75 3PX 0.01186 -0.02201 0.01395 -0.00254 0.02279 76 3PY -0.00136 0.00230 -0.00640 -0.00146 0.04617 77 3PZ -0.00041 0.00432 -0.00458 0.00541 -0.00105 78 4XX -0.00184 0.00431 -0.00255 0.00034 -0.00180 79 4YY 0.00033 -0.00006 0.00013 0.00030 -0.00388 80 4ZZ -0.00001 0.00023 0.00011 0.00046 0.00049 81 4XY -0.00084 0.00110 -0.00131 0.00023 -0.00250 82 4XZ -0.00016 0.00005 -0.00008 -0.00071 -0.00057 83 4YZ 0.00015 -0.00036 0.00022 -0.00008 -0.00025 84 10 H 1S -0.00707 0.01488 -0.01145 0.00003 -0.02783 85 2S -0.00658 0.01942 -0.01681 -0.00260 -0.01570 86 11 C 1S -0.02650 -0.07250 -0.03489 0.00539 -0.00474 87 2S 0.04910 0.16026 0.07941 -0.01174 0.03320 88 2PX -0.10659 -0.24612 -0.13120 0.01935 -0.07899 89 2PY -0.04733 -0.12612 -0.04504 0.01629 -0.10226 90 2PZ 0.00958 0.02387 0.01842 0.04845 0.02061 91 3S 0.01245 0.14414 0.07303 -0.01205 -0.00932 92 3PX 0.00404 -0.03895 -0.02371 -0.00194 0.06980 93 3PY -0.00938 -0.04398 0.00118 -0.00070 0.00377 94 3PZ 0.00181 0.00802 0.00103 0.00586 -0.00095 95 4XX 0.00982 0.00200 0.00986 -0.00151 0.02027 96 4YY -0.00555 -0.01133 -0.01414 0.00009 -0.01532 97 4ZZ -0.00183 -0.00183 -0.00139 0.00230 0.00087 98 4XY 0.01173 0.01975 -0.00036 -0.00181 0.02532 99 4XZ -0.00222 -0.00382 -0.00236 -0.01207 -0.00428 100 4YZ 0.00113 0.00217 0.00174 -0.00806 0.00324 101 12 O 1S 0.00459 0.00681 0.00902 -0.00175 0.00514 102 2S -0.01213 -0.02124 -0.02311 0.00340 -0.01746 103 2PX 0.04527 0.08208 0.06709 -0.01022 0.26075 104 2PY 0.02044 0.03652 0.02499 -0.01332 0.04870 105 2PZ -0.00232 -0.00820 -0.01434 -0.04046 -0.01504 106 3S -0.00129 -0.00240 -0.03576 0.01005 -0.00531 107 3PX 0.03419 0.06909 0.05995 -0.00851 0.17498 108 3PY 0.00749 0.01344 0.01436 -0.01195 0.02187 109 3PZ -0.00007 -0.00290 -0.01095 -0.03448 -0.00789 110 4XX 0.00021 -0.00020 0.00097 -0.00049 -0.00106 111 4YY -0.00151 -0.00201 0.00058 -0.00013 -0.00267 112 4ZZ -0.00016 -0.00087 -0.00054 -0.00063 0.00046 113 4XY 0.00010 0.00203 0.00030 -0.00023 -0.00927 114 4XZ -0.00003 -0.00041 -0.00015 -0.00051 0.00195 115 4YZ 0.00020 0.00032 0.00001 0.00065 0.00095 116 13 O 1S 0.01049 0.02367 0.00136 0.00053 0.03712 117 2S -0.02208 -0.05202 -0.00282 -0.00265 -0.07300 118 2PX 0.03872 0.07480 0.01470 -0.00057 0.10919 119 2PY -0.01310 -0.02790 -0.02046 -0.00388 0.06756 120 2PZ 0.00070 0.00428 -0.00239 -0.04224 0.00184 121 3S -0.05256 -0.14341 -0.01205 0.00118 -0.18111 122 3PX 0.02639 0.05327 0.00551 -0.00212 0.06221 123 3PY -0.01000 -0.02644 -0.01481 -0.00221 0.02746 124 3PZ 0.00096 0.00491 -0.00233 -0.03379 0.00663 125 4XX 0.00431 0.01342 0.00286 -0.00052 0.00750 126 4YY -0.00012 -0.00164 -0.00196 -0.00077 0.00762 127 4ZZ 0.00092 0.00141 0.00046 0.00009 0.00197 128 4XY 0.00158 0.00124 -0.00151 -0.00017 0.00592 129 4XZ -0.00041 -0.00030 -0.00011 -0.00272 -0.00122 130 4YZ 0.00019 0.00067 0.00025 -0.00229 -0.00058 131 14 H 1S 0.01667 0.03915 0.00519 0.00110 0.06767 132 2S 0.02176 0.07057 0.01844 0.00098 0.07398 26 27 28 29 30 26 3PX 0.10141 27 3PY 0.01675 0.09270 28 3PZ -0.00137 0.00449 0.11327 29 4XX 0.00341 0.00689 -0.00026 0.00152 30 4YY -0.00348 -0.00217 -0.00055 -0.00029 0.00060 31 4ZZ -0.00120 -0.00832 0.00089 -0.00075 0.00036 32 4XY 0.00432 -0.00149 -0.00078 0.00022 -0.00022 33 4XZ -0.00064 -0.00076 0.00033 -0.00012 0.00005 34 4YZ -0.00017 -0.00087 -0.01270 -0.00001 0.00009 35 5 H 1S -0.00780 -0.06398 0.11209 -0.00873 0.00049 36 2S -0.01515 -0.05326 0.08703 -0.00633 0.00130 37 6 H 1S -0.01223 -0.07568 -0.10998 -0.00851 0.00202 38 2S -0.01631 -0.05880 -0.08071 -0.00571 0.00257 39 7 C 1S -0.01611 0.00393 0.00045 -0.00255 0.00126 40 2S 0.03564 -0.00897 -0.00093 0.00566 -0.00292 41 2PX -0.00061 -0.00695 0.00279 0.01022 -0.00546 42 2PY 0.01965 0.00479 0.00550 0.00288 -0.00152 43 2PZ -0.00677 -0.00681 -0.01503 0.00110 -0.00038 44 3S 0.01807 -0.01437 0.00307 0.00508 -0.00283 45 3PX -0.01764 -0.00122 0.00410 0.00309 -0.00112 46 3PY 0.00677 -0.00261 0.00310 0.00126 -0.00045 47 3PZ -0.00358 -0.00501 -0.00632 0.00047 -0.00008 48 4XX -0.00081 0.00149 -0.00030 0.00014 -0.00004 49 4YY -0.00283 -0.00076 0.00032 -0.00043 0.00034 50 4ZZ 0.00023 0.00053 0.00024 -0.00009 -0.00001 51 4XY 0.00893 -0.00263 -0.00167 0.00030 -0.00028 52 4XZ 0.00062 -0.00010 -0.00047 0.00008 -0.00009 53 4YZ 0.00120 0.00101 0.00023 -0.00005 0.00008 54 8 O 1S 0.00715 -0.00061 -0.00283 -0.00009 -0.00029 55 2S -0.01411 0.00135 0.00608 0.00026 0.00067 56 2PX -0.07973 -0.00480 0.02190 0.00197 0.00172 57 2PY 0.03770 -0.00769 -0.00856 -0.00220 0.00039 58 2PZ -0.01390 -0.01829 -0.01703 -0.00024 0.00009 59 3S -0.02212 0.00515 0.00922 0.00091 0.00079 60 3PX -0.05302 -0.00266 0.01551 0.00066 0.00157 61 3PY 0.02324 -0.00298 -0.00570 -0.00114 0.00014 62 3PZ -0.00954 -0.01189 -0.01005 -0.00015 0.00004 63 4XX -0.00133 -0.00033 0.00011 0.00001 0.00000 64 4YY 0.00316 0.00016 -0.00025 -0.00009 -0.00002 65 4ZZ -0.00017 -0.00010 -0.00019 -0.00003 0.00001 66 4XY -0.00265 -0.00025 0.00094 0.00031 -0.00007 67 4XZ -0.00091 -0.00028 0.00034 0.00006 -0.00002 68 4YZ -0.00051 -0.00097 -0.00130 0.00001 -0.00001 69 9 O 1S 0.00829 -0.00806 -0.00021 0.00051 -0.00034 70 2S -0.01445 0.01764 0.00122 -0.00109 0.00094 71 2PX -0.01792 0.02005 0.00162 -0.00301 0.00216 72 2PY -0.01498 0.01260 -0.01052 0.00063 -0.00145 73 2PZ 0.02202 0.00504 0.00559 0.00027 0.00007 74 3S -0.05217 0.03148 0.00152 -0.00250 0.00201 75 3PX -0.01339 0.01167 -0.00008 -0.00196 0.00126 76 3PY -0.00321 0.00702 -0.00798 0.00017 -0.00101 77 3PZ 0.01907 0.00403 0.00479 0.00012 0.00006 78 4XX 0.00283 -0.00101 -0.00003 0.00039 -0.00024 79 4YY 0.00238 -0.00108 0.00045 -0.00009 0.00011 80 4ZZ -0.00003 0.00008 0.00011 0.00002 -0.00003 81 4XY 0.00023 -0.00117 0.00023 0.00006 -0.00003 82 4XZ -0.00025 -0.00030 -0.00053 0.00003 -0.00001 83 4YZ -0.00047 -0.00021 0.00000 -0.00004 0.00002 84 10 H 1S 0.01365 -0.01136 0.00091 0.00147 -0.00083 85 2S 0.02141 -0.01084 -0.00297 0.00170 -0.00139 86 11 C 1S -0.00802 -0.01609 0.00050 -0.00586 0.00075 87 2S 0.03485 0.04310 -0.00166 0.01137 -0.00287 88 2PX -0.09384 -0.05088 0.00856 -0.00582 0.00453 89 2PY -0.08593 -0.02556 0.00277 -0.00771 0.00730 90 2PZ 0.01384 0.00375 0.01878 0.00155 -0.00056 91 3S 0.02614 0.03358 -0.00114 0.00885 -0.00290 92 3PX 0.01405 0.00853 -0.00110 -0.00248 -0.00012 93 3PY -0.01056 0.00088 -0.00095 -0.00138 0.00082 94 3PZ 0.00052 -0.00250 -0.00098 0.00022 0.00037 95 4XX 0.00508 0.00641 -0.00026 0.00013 -0.00041 96 4YY -0.00709 -0.00941 0.00001 -0.00056 0.00056 97 4ZZ 0.00149 -0.00001 0.00046 -0.00043 -0.00006 98 4XY 0.01315 0.00538 -0.00091 -0.00028 -0.00036 99 4XZ -0.00245 -0.00187 -0.00743 0.00001 0.00012 100 4YZ 0.00211 -0.00013 -0.00238 0.00001 -0.00001 101 12 O 1S 0.00031 0.00550 0.00083 -0.00027 -0.00060 102 2S -0.00895 -0.01114 -0.00246 0.00024 0.00154 103 2PX 0.13214 0.09859 0.00195 0.00215 -0.00577 104 2PY 0.04956 -0.00586 -0.00593 0.00177 -0.00425 105 2PZ -0.01109 -0.02219 -0.01086 -0.00064 0.00270 106 3S 0.01092 -0.02170 -0.00084 -0.00005 0.00019 107 3PX 0.09158 0.07268 0.00098 0.00217 -0.00398 108 3PY 0.02164 -0.00363 -0.00508 0.00108 -0.00198 109 3PZ -0.00453 -0.01627 -0.00939 -0.00043 0.00163 110 4XX -0.00049 -0.00036 -0.00020 -0.00006 0.00001 111 4YY -0.00312 0.00168 0.00004 0.00011 0.00019 112 4ZZ 0.00026 -0.00058 -0.00019 -0.00004 0.00000 113 4XY -0.00364 -0.00255 -0.00042 0.00008 0.00016 114 4XZ 0.00075 0.00070 -0.00036 -0.00001 -0.00005 115 4YZ 0.00094 0.00068 0.00003 -0.00002 -0.00016 116 13 O 1S 0.00789 0.01066 0.00063 -0.00119 -0.00068 117 2S -0.01572 -0.02151 -0.00131 0.00242 0.00128 118 2PX 0.05117 0.02431 -0.00065 -0.00566 0.00009 119 2PY -0.02107 0.00779 -0.00699 0.00330 -0.00200 120 2PZ 0.00241 0.01403 -0.06300 -0.00096 0.00032 121 3S -0.07170 -0.04920 -0.00202 -0.00003 0.00442 122 3PX 0.03155 0.01229 -0.00133 -0.00272 -0.00018 123 3PY -0.02362 0.00012 -0.00559 0.00171 -0.00086 124 3PZ 0.00397 0.01193 -0.04720 -0.00056 0.00001 125 4XX 0.00740 0.00208 -0.00013 0.00027 -0.00028 126 4YY -0.00079 0.00137 -0.00084 0.00015 -0.00011 127 4ZZ 0.00129 0.00044 0.00069 -0.00006 -0.00005 128 4XY 0.00205 -0.00001 -0.00018 -0.00048 0.00004 129 4XZ -0.00039 -0.00005 -0.00149 0.00009 -0.00001 130 4YZ 0.00038 0.00039 -0.00312 -0.00007 0.00003 131 14 H 1S 0.02822 0.01240 0.00180 -0.00084 -0.00079 132 2S 0.04435 0.02287 0.00218 0.00047 -0.00180 31 32 33 34 35 31 4ZZ 0.00110 32 4XY 0.00006 0.00088 33 4XZ 0.00008 -0.00005 0.00030 34 4YZ -0.00008 0.00006 -0.00010 0.00175 35 5 H 1S 0.00894 0.00018 0.00119 -0.01302 0.21074 36 2S 0.00681 -0.00007 0.00101 -0.01125 0.14786 37 6 H 1S 0.00728 0.00133 0.00055 0.01346 -0.01543 38 2S 0.00504 0.00109 0.00026 0.01109 -0.03440 39 7 C 1S 0.00016 -0.00073 0.00006 0.00023 0.00201 40 2S -0.00053 0.00168 -0.00012 -0.00048 -0.00494 41 2PX -0.00259 0.00088 0.00021 -0.00080 -0.01147 42 2PY 0.00001 0.00031 0.00022 -0.00063 0.00039 43 2PZ -0.00042 0.00012 -0.00157 0.00124 -0.01154 44 3S -0.00062 0.00297 0.00003 -0.00080 -0.00334 45 3PX -0.00113 0.00166 0.00027 0.00008 -0.00949 46 3PY -0.00031 0.00105 -0.00016 -0.00045 -0.00004 47 3PZ -0.00022 0.00027 -0.00053 -0.00003 -0.00398 48 4XX -0.00016 -0.00047 0.00001 -0.00001 -0.00065 49 4YY 0.00014 0.00014 0.00001 -0.00003 0.00087 50 4ZZ 0.00002 0.00001 -0.00002 0.00005 0.00023 51 4XY 0.00007 -0.00008 -0.00008 -0.00003 0.00058 52 4XZ -0.00002 -0.00006 -0.00023 0.00029 -0.00047 53 4YZ 0.00004 0.00004 -0.00007 0.00028 -0.00056 54 8 O 1S -0.00001 -0.00011 -0.00006 0.00004 0.00121 55 2S 0.00011 0.00040 0.00012 -0.00013 -0.00215 56 2PX -0.00120 0.00328 0.00115 -0.00002 -0.00808 57 2PY 0.00088 0.00021 -0.00037 0.00073 0.00610 58 2PZ -0.00023 0.00014 -0.00047 -0.00133 -0.00342 59 3S -0.00030 0.00063 -0.00005 -0.00028 -0.00536 60 3PX -0.00062 0.00215 0.00074 -0.00006 -0.00397 61 3PY 0.00041 0.00008 -0.00033 0.00055 0.00225 62 3PZ -0.00017 0.00008 -0.00017 -0.00112 -0.00131 63 4XX 0.00002 -0.00001 0.00003 0.00001 0.00026 64 4YY 0.00003 0.00000 0.00000 0.00001 0.00029 65 4ZZ 0.00000 -0.00002 -0.00001 -0.00004 0.00013 66 4XY -0.00011 0.00017 0.00005 -0.00003 -0.00063 67 4XZ -0.00002 0.00003 -0.00001 -0.00004 0.00020 68 4YZ -0.00003 0.00001 -0.00006 -0.00001 -0.00063 69 9 O 1S 0.00026 0.00023 -0.00008 0.00001 0.00048 70 2S -0.00040 -0.00039 0.00016 -0.00020 -0.00039 71 2PX 0.00037 -0.00031 0.00016 0.00002 0.00069 72 2PY -0.00116 -0.00104 -0.00040 0.00025 -0.00127 73 2PZ 0.00027 0.00016 0.00097 -0.00158 0.00935 74 3S -0.00108 -0.00127 0.00059 0.00039 -0.00589 75 3PX 0.00024 -0.00039 0.00013 0.00024 -0.00046 76 3PY -0.00053 -0.00072 -0.00039 0.00007 0.00124 77 3PZ 0.00029 0.00013 0.00081 -0.00117 0.00749 78 4XX -0.00002 0.00012 -0.00003 -0.00005 0.00012 79 4YY 0.00010 0.00004 0.00001 -0.00005 0.00033 80 4ZZ -0.00002 -0.00002 -0.00002 -0.00003 0.00017 81 4XY 0.00001 0.00001 0.00001 -0.00001 0.00021 82 4XZ -0.00002 0.00000 -0.00006 0.00010 -0.00058 83 4YZ 0.00001 0.00000 -0.00004 0.00008 -0.00028 84 10 H 1S 0.00010 0.00049 -0.00007 0.00000 -0.00032 85 2S 0.00021 0.00052 -0.00023 0.00012 0.00005 86 11 C 1S 0.00236 -0.00454 0.00086 0.00023 0.00798 87 2S -0.00593 0.00960 -0.00183 -0.00048 -0.02225 88 2PX 0.00716 -0.00979 0.00163 0.00058 0.02830 89 2PY 0.00356 0.00033 0.00104 -0.00047 0.01910 90 2PZ -0.00166 0.00101 0.00648 0.00124 0.00913 91 3S -0.00547 0.00770 -0.00140 -0.00004 -0.03374 92 3PX 0.00176 -0.00356 0.00058 0.00084 0.00922 93 3PY 0.00039 -0.00193 0.00085 0.00050 -0.00282 94 3PZ -0.00052 0.00108 0.00329 0.00177 -0.00282 95 4XX -0.00036 -0.00035 0.00004 0.00013 -0.00139 96 4YY 0.00067 -0.00017 0.00014 0.00016 0.00343 97 4ZZ 0.00018 -0.00034 -0.00001 -0.00021 0.00135 98 4XY 0.00005 0.00060 0.00000 0.00010 0.00264 99 4XZ 0.00001 0.00001 0.00025 0.00079 -0.00652 100 4YZ -0.00017 0.00005 0.00017 0.00082 -0.00550 101 12 O 1S -0.00055 -0.00037 0.00002 0.00013 -0.00270 102 2S 0.00130 0.00048 -0.00006 -0.00016 0.00655 103 2PX -0.00254 -0.00513 0.00079 0.00165 -0.02300 104 2PY -0.00168 -0.00334 0.00216 0.00254 -0.02115 105 2PZ -0.00069 0.00244 0.00648 0.00850 -0.03138 106 3S 0.00186 -0.00052 0.00039 -0.00030 0.01475 107 3PX -0.00248 -0.00268 0.00037 0.00101 -0.02046 108 3PY -0.00099 -0.00164 0.00116 0.00179 -0.01528 109 3PZ -0.00042 0.00148 0.00393 0.00603 -0.02394 110 4XX -0.00004 -0.00001 0.00000 0.00001 -0.00046 111 4YY -0.00002 0.00023 -0.00024 -0.00016 0.00005 112 4ZZ 0.00000 -0.00007 0.00017 0.00019 -0.00061 113 4XY -0.00006 0.00048 -0.00010 -0.00009 0.00012 114 4XZ 0.00003 -0.00011 -0.00004 -0.00004 -0.00007 115 4YZ 0.00008 -0.00019 -0.00042 -0.00039 0.00122 116 13 O 1S -0.00022 0.00101 -0.00019 -0.00004 0.00328 117 2S 0.00044 -0.00248 0.00042 0.00030 -0.00785 118 2PX 0.00097 0.00411 -0.00055 -0.00049 0.01147 119 2PY 0.00021 0.00106 0.00076 0.00083 0.00104 120 2PZ -0.00013 0.00109 0.00505 0.00275 -0.02424 121 3S 0.00141 -0.00514 0.00075 -0.00020 -0.00857 122 3PX 0.00048 0.00287 -0.00037 -0.00012 0.00729 123 3PY 0.00026 0.00091 0.00044 0.00032 0.00190 124 3PZ -0.00003 0.00069 0.00319 0.00182 -0.01804 125 4XX -0.00016 0.00046 -0.00006 -0.00001 -0.00030 126 4YY 0.00005 0.00011 0.00010 0.00013 0.00022 127 4ZZ -0.00001 -0.00005 -0.00012 -0.00002 0.00018 128 4XY 0.00019 0.00008 -0.00001 0.00000 0.00129 129 4XZ -0.00003 -0.00002 -0.00008 0.00012 -0.00151 130 4YZ -0.00004 0.00006 0.00034 0.00022 -0.00162 131 14 H 1S 0.00033 0.00217 -0.00031 -0.00020 0.00552 132 2S -0.00080 0.00216 -0.00027 -0.00025 -0.00029 36 37 38 39 40 36 2S 0.12195 37 6 H 1S -0.03373 0.20902 38 2S -0.03331 0.14011 0.11414 39 7 C 1S 0.00243 0.00395 0.00730 2.05235 40 2S -0.00616 -0.00958 -0.01752 -0.07594 0.37465 41 2PX -0.00945 -0.02044 -0.01898 -0.01544 0.03190 42 2PY -0.00020 -0.00495 0.00424 0.00582 -0.01089 43 2PZ -0.00124 0.00504 -0.00696 0.00119 -0.00225 44 3S -0.00363 -0.01446 -0.01677 -0.11245 0.21359 45 3PX -0.00476 -0.01005 0.00260 -0.02841 0.03744 46 3PY 0.00057 -0.00816 -0.00520 -0.02199 0.02984 47 3PZ 0.00279 -0.00037 -0.00731 -0.00409 0.00530 48 4XX -0.00118 -0.00028 -0.00134 -0.01354 -0.00903 49 4YY 0.00200 0.00071 0.00173 -0.01495 -0.00512 50 4ZZ -0.00025 0.00016 0.00100 -0.00925 -0.02080 51 4XY -0.00032 0.00032 -0.00356 -0.00159 0.00357 52 4XZ -0.00139 0.00041 0.00001 -0.00029 0.00066 53 4YZ -0.00169 0.00084 0.00335 -0.00135 0.00374 54 8 O 1S -0.00105 0.00229 -0.00451 0.01248 -0.01361 55 2S 0.00272 -0.00471 0.00894 -0.02479 0.02835 56 2PX 0.01115 -0.01158 0.04288 -0.01582 0.02894 57 2PY -0.00589 0.00849 -0.01370 -0.10256 0.22994 58 2PZ 0.01568 0.00127 -0.03430 -0.02053 0.04582 59 3S 0.00420 -0.01063 0.01370 0.00408 -0.06416 60 3PX 0.00953 -0.00715 0.03106 -0.00138 0.00171 61 3PY -0.00462 0.00464 -0.00752 -0.05429 0.11204 62 3PZ 0.01150 -0.00030 -0.02373 -0.01105 0.02262 63 4XX 0.00021 0.00057 0.00083 0.00284 -0.00359 64 4YY -0.00072 0.00001 -0.00137 -0.00909 0.01998 65 4ZZ 0.00040 -0.00001 -0.00064 0.00253 -0.00275 66 4XY 0.00014 -0.00109 0.00100 -0.00234 0.00523 67 4XZ 0.00047 -0.00049 -0.00035 -0.00047 0.00105 68 4YZ 0.00043 0.00024 -0.00185 -0.00281 0.00547 69 9 O 1S 0.00024 0.00032 -0.00070 0.00696 -0.00586 70 2S 0.00023 -0.00157 0.00066 -0.01268 0.01064 71 2PX 0.00145 0.00279 0.00769 -0.05631 0.11712 72 2PY -0.00662 -0.00050 -0.02379 0.05429 -0.12429 73 2PZ 0.00551 -0.00567 0.00290 0.01067 -0.02446 74 3S -0.00327 0.00062 0.01032 0.00994 -0.04979 75 3PX -0.00028 0.00391 0.00671 -0.02422 0.04885 76 3PY -0.00329 0.00077 -0.01850 0.03600 -0.07445 77 3PZ 0.00355 -0.00373 0.00344 0.00705 -0.01455 78 4XX 0.00007 -0.00060 -0.00104 -0.00143 0.00198 79 4YY 0.00053 -0.00006 0.00055 -0.00555 0.01114 80 4ZZ 0.00004 -0.00035 -0.00077 0.00231 -0.00285 81 4XY 0.00034 -0.00005 0.00034 0.00660 -0.01202 82 4XZ -0.00042 0.00040 0.00026 0.00133 -0.00244 83 4YZ -0.00034 0.00027 0.00024 -0.00188 0.00336 84 10 H 1S 0.00053 -0.00065 0.00133 0.00890 -0.01792 85 2S -0.00173 0.00127 -0.00429 0.00299 -0.00400 86 11 C 1S 0.01298 0.00796 0.01109 0.00243 -0.00734 87 2S -0.02962 -0.02248 -0.02531 -0.00734 0.01852 88 2PX 0.04145 0.02799 0.04118 0.01032 -0.02446 89 2PY 0.03543 0.01221 0.02520 0.00392 -0.01036 90 2PZ -0.01051 -0.01764 -0.00526 -0.00140 0.00228 91 3S -0.02968 -0.03057 -0.02028 -0.00449 0.01507 92 3PX -0.00006 0.01557 0.00762 0.00041 -0.00475 93 3PY -0.00262 0.00192 0.00282 0.00212 -0.00483 94 3PZ -0.00895 0.00371 0.00860 -0.00051 0.00094 95 4XX -0.00434 -0.00009 -0.00233 0.00065 -0.00146 96 4YY 0.00383 0.00494 0.00590 -0.00007 -0.00038 97 4ZZ 0.00235 -0.00134 -0.00158 -0.00027 0.00026 98 4XY -0.00102 0.00368 0.00026 -0.00042 0.00151 99 4XZ -0.00393 0.00684 0.00525 0.00001 -0.00014 100 4YZ -0.00788 0.00428 0.00505 -0.00007 0.00002 101 12 O 1S -0.00229 -0.00169 -0.00079 0.00036 -0.00020 102 2S 0.00616 0.00511 0.00348 -0.00117 0.00105 103 2PX -0.04587 -0.01455 -0.02225 0.00344 -0.00295 104 2PY -0.03877 -0.00086 -0.00603 -0.00217 0.00250 105 2PZ -0.06005 0.04397 0.06249 -0.00086 -0.00009 106 3S 0.00868 0.00704 0.00104 -0.00088 0.00124 107 3PX -0.03464 -0.01469 -0.01860 0.00211 -0.00119 108 3PY -0.02471 0.00153 -0.00037 -0.00145 0.00143 109 3PZ -0.04401 0.03308 0.04449 -0.00060 0.00008 110 4XX -0.00029 -0.00004 -0.00004 -0.00009 -0.00005 111 4YY 0.00153 -0.00062 -0.00032 -0.00006 0.00017 112 4ZZ -0.00128 0.00091 0.00122 -0.00035 0.00031 113 4XY 0.00100 -0.00010 -0.00006 -0.00046 0.00083 114 4XZ 0.00030 0.00009 -0.00036 0.00005 -0.00010 115 4YZ 0.00274 -0.00142 -0.00264 0.00003 -0.00002 116 13 O 1S -0.00393 0.00155 -0.00319 -0.00099 0.00220 117 2S 0.00658 -0.00236 0.00780 0.00163 -0.00408 118 2PX -0.00060 0.00624 -0.00559 -0.00369 0.00861 119 2PY -0.00756 0.01099 -0.00260 0.00084 -0.00235 120 2PZ 0.01728 0.02831 0.00222 0.00030 0.00129 121 3S 0.02306 -0.00425 0.01551 0.00727 -0.01528 122 3PX -0.00070 0.00610 -0.00181 -0.00355 0.00770 123 3PY -0.00114 0.00764 -0.00157 0.00103 -0.00215 124 3PZ 0.01331 0.02117 0.00031 0.00004 0.00121 125 4XX -0.00139 -0.00052 -0.00130 -0.00083 0.00175 126 4YY -0.00070 0.00167 0.00044 -0.00004 -0.00005 127 4ZZ -0.00067 -0.00021 -0.00013 -0.00033 0.00040 128 4XY 0.00056 0.00139 0.00048 -0.00014 0.00018 129 4XZ -0.00077 0.00110 0.00075 0.00006 -0.00007 130 4YZ 0.00012 0.00154 0.00057 -0.00007 0.00016 131 14 H 1S -0.00388 0.00201 -0.00456 -0.00207 0.00477 132 2S -0.00977 -0.00548 -0.01047 -0.00229 0.00645 41 42 43 44 45 41 2PX 0.40361 42 2PY 0.04479 0.41222 43 2PZ 0.00908 0.02616 0.28562 44 3S 0.08365 0.01395 0.00582 0.16386 45 3PX 0.09589 -0.01956 -0.00387 0.04183 0.06960 46 3PY 0.04418 -0.00601 -0.02681 0.02629 0.01338 47 3PZ 0.00937 -0.02969 0.13807 0.00645 0.00269 48 4XX 0.00380 0.02126 0.00450 -0.00386 -0.00546 49 4YY -0.00963 -0.01417 0.00152 -0.00658 0.00340 50 4ZZ 0.00559 0.00511 -0.00337 -0.00917 -0.00177 51 4XY 0.01575 -0.01422 -0.00143 0.00328 -0.00889 52 4XZ 0.00309 -0.00136 -0.00780 0.00077 -0.00143 53 4YZ -0.00365 -0.00202 -0.01245 -0.00028 0.00107 54 8 O 1S 0.01039 0.04786 0.00954 0.01958 0.00114 55 2S -0.03063 -0.10638 -0.02155 -0.05673 0.00115 56 2PX 0.09504 -0.11369 -0.02297 0.03912 0.18781 57 2PY -0.10771 -0.34181 -0.13336 0.12460 -0.00731 58 2PZ -0.02130 -0.13337 0.29938 0.03418 0.00007 59 3S 0.02207 -0.01868 -0.00205 -0.11314 0.00558 60 3PX 0.04418 -0.06336 -0.01274 0.01297 0.11915 61 3PY -0.04807 -0.17252 -0.07447 0.06414 -0.00492 62 3PZ -0.00963 -0.07473 0.18749 0.01943 -0.00002 63 4XX 0.00351 0.00419 0.00075 -0.00024 0.00185 64 4YY -0.00982 -0.01846 -0.01132 0.01119 -0.00089 65 4ZZ -0.00119 0.00291 0.00799 -0.00072 -0.00078 66 4XY 0.01153 -0.00732 -0.00217 0.00499 0.00964 67 4XZ 0.00228 -0.00217 0.00320 0.00113 0.00194 68 4YZ -0.00205 -0.00982 0.01895 0.00341 0.00005 69 9 O 1S 0.03229 -0.02227 -0.00435 0.01692 -0.01704 70 2S -0.07285 0.05429 0.01103 -0.04938 0.04009 71 2PX -0.18494 0.16602 0.03195 0.06133 -0.00490 72 2PY 0.18882 -0.14433 -0.05940 -0.04820 0.04132 73 2PZ 0.03730 -0.05859 0.13855 -0.01840 0.00158 74 3S -0.07910 -0.00189 -0.00271 -0.08724 0.08353 75 3PX -0.10837 0.09023 0.01631 0.02208 -0.00480 76 3PY 0.10917 -0.07948 -0.03313 -0.03039 0.01391 77 3PZ 0.02195 -0.03284 0.07994 -0.01288 -0.00221 78 4XX 0.01328 0.00383 0.00087 0.00118 0.00157 79 4YY -0.01506 0.00303 0.00491 0.00420 -0.00535 80 4ZZ 0.00299 0.00012 -0.00408 -0.00054 -0.00127 81 4XY 0.00821 -0.00575 -0.00166 -0.00725 0.00006 82 4XZ 0.00175 -0.00188 0.00298 -0.00143 0.00010 83 4YZ -0.00440 0.00333 -0.01087 0.00148 -0.00064 84 10 H 1S 0.03941 -0.01539 -0.00313 -0.02226 -0.00244 85 2S 0.05884 0.00515 0.00104 0.00289 -0.01730 86 11 C 1S -0.01032 -0.00392 -0.00140 -0.00449 -0.00041 87 2S 0.02446 0.01036 0.00228 0.01507 0.00475 88 2PX -0.03743 -0.01522 -0.00453 -0.05033 -0.02420 89 2PY -0.01523 -0.00534 -0.00238 -0.00467 -0.01024 90 2PZ 0.00453 0.00238 -0.00227 0.01396 0.01050 91 3S 0.05033 0.00467 0.01395 0.02261 0.02729 92 3PX -0.02420 -0.01024 -0.01049 -0.02729 -0.01899 93 3PY -0.03030 0.00843 0.00065 -0.00772 -0.01176 94 3PZ 0.00695 -0.00058 -0.00274 0.00784 0.00699 95 4XX -0.00225 -0.00132 -0.00018 -0.00252 -0.00011 96 4YY -0.00037 -0.00014 -0.00002 0.00131 0.00016 97 4ZZ 0.00001 0.00009 -0.00030 -0.00033 -0.00029 98 4XY 0.00194 0.00145 0.00013 -0.00240 -0.00158 99 4XZ -0.00018 -0.00018 0.00061 0.00026 0.00014 100 4YZ 0.00005 0.00004 0.00027 0.00141 0.00100 101 12 O 1S -0.00178 -0.00061 -0.00003 -0.00732 -0.00521 102 2S 0.00161 0.00262 0.00060 0.01495 0.00806 103 2PX -0.01212 -0.00532 -0.00360 -0.07834 -0.02992 104 2PY 0.00703 0.00269 0.00239 0.03432 0.02753 105 2PZ 0.00112 0.00086 0.00187 0.01924 0.00940 106 3S 0.02037 -0.00364 -0.00278 0.02549 0.02028 107 3PX -0.00625 -0.00204 -0.00060 -0.05135 -0.01853 108 3PY 0.00053 0.00272 0.00275 0.02067 0.01537 109 3PZ 0.00138 0.00019 0.00206 0.01345 0.00656 110 4XX -0.00114 0.00016 0.00019 0.00062 0.00010 111 4YY -0.00089 0.00030 0.00000 -0.00257 -0.00225 112 4ZZ -0.00059 0.00041 0.00019 0.00030 -0.00007 113 4XY 0.00155 0.00054 0.00009 0.00420 0.00150 114 4XZ -0.00021 -0.00007 0.00005 -0.00109 -0.00050 115 4YZ -0.00010 -0.00008 -0.00007 -0.00098 -0.00042 116 13 O 1S 0.00332 0.00107 -0.00003 0.00547 0.00235 117 2S -0.00603 -0.00456 -0.00051 -0.01269 -0.00475 118 2PX 0.01198 0.00669 0.00031 0.01897 0.00774 119 2PY -0.00365 -0.00122 0.00106 0.01032 0.01109 120 2PZ -0.00018 -0.00037 0.00357 -0.01799 -0.01097 121 3S -0.02837 0.00278 0.00240 -0.01421 -0.01121 122 3PX 0.01166 0.00119 -0.00018 0.01256 0.00530 123 3PY -0.00353 0.00148 0.00205 0.01116 0.00822 124 3PZ 0.00002 -0.00091 0.00297 -0.01505 -0.00898 125 4XX 0.00250 0.00047 -0.00004 0.00155 0.00077 126 4YY 0.00005 -0.00087 -0.00009 -0.00024 0.00034 127 4ZZ 0.00049 -0.00071 -0.00030 0.00028 0.00014 128 4XY 0.00023 -0.00015 -0.00005 0.00113 0.00064 129 4XZ -0.00011 -0.00001 0.00014 -0.00054 -0.00030 130 4YZ 0.00009 0.00003 0.00020 -0.00040 -0.00032 131 14 H 1S 0.00690 0.00333 0.00023 0.01084 0.00672 132 2S 0.01183 0.00498 0.00140 0.00453 0.00461 46 47 48 49 50 46 3PY 0.02501 47 3PZ -0.00820 0.07317 48 4XX -0.00441 -0.00079 0.00317 49 4YY 0.00235 0.00279 -0.00210 0.00331 50 4ZZ -0.00077 -0.00239 0.00098 -0.00066 0.00190 51 4XY 0.00501 0.00180 0.00020 -0.00105 0.00039 52 4XZ 0.00184 -0.00436 0.00005 -0.00007 -0.00006 53 4YZ 0.00204 -0.00589 -0.00078 -0.00025 0.00056 54 8 O 1S -0.00645 -0.00160 0.00629 -0.01242 0.00381 55 2S 0.03080 0.00663 -0.01403 0.02316 -0.00872 56 2PX -0.01100 -0.00152 -0.01894 0.01573 -0.00457 57 2PY 0.02660 -0.02947 -0.02104 -0.00010 -0.01149 58 2PZ -0.02492 0.16339 -0.00387 0.01337 -0.01540 59 3S 0.04211 0.01035 -0.01173 0.02814 -0.00373 60 3PX -0.01133 -0.00169 -0.01202 0.01090 -0.00232 61 3PY 0.01748 -0.01788 -0.01085 -0.00088 -0.00464 62 3PZ -0.01533 0.10157 -0.00193 0.00911 -0.01005 63 4XX -0.00161 -0.00035 0.00048 -0.00049 0.00034 64 4YY 0.00109 -0.00380 -0.00113 -0.00047 -0.00092 65 4ZZ -0.00173 0.00349 0.00039 -0.00009 -0.00001 66 4XY 0.00083 -0.00015 -0.00093 0.00044 -0.00025 67 4XZ -0.00016 0.00180 -0.00018 0.00025 -0.00021 68 4YZ -0.00150 0.01045 -0.00034 0.00069 -0.00098 69 9 O 1S 0.00063 -0.00030 -0.00063 -0.00397 0.00272 70 2S -0.01294 -0.00149 0.00190 0.00901 -0.00581 71 2PX 0.02666 0.00493 -0.01410 0.01409 -0.00995 72 2PY 0.08262 -0.00003 -0.01907 0.01946 0.00592 73 2PZ 0.00118 0.08724 -0.00412 -0.00743 0.01217 74 3S -0.00909 -0.00170 -0.00705 0.01958 -0.00452 75 3PX 0.00983 0.00109 -0.00676 0.00757 -0.00479 76 3PY 0.05329 0.00110 -0.01087 0.01166 0.00329 77 3PZ 0.00149 0.05194 -0.00236 -0.00655 0.00924 78 4XX 0.00078 0.00024 0.00082 -0.00065 0.00010 79 4YY -0.00485 0.00134 0.00105 -0.00126 -0.00059 80 4ZZ 0.00159 -0.00193 -0.00009 0.00014 0.00011 81 4XY -0.00307 -0.00085 0.00123 -0.00087 0.00081 82 4XZ -0.00093 0.00139 0.00027 -0.00009 0.00007 83 4YZ -0.00031 -0.00648 0.00029 0.00010 -0.00060 84 10 H 1S -0.03315 -0.00695 0.01305 -0.01035 0.00171 85 2S -0.00529 -0.00146 0.00776 -0.00814 0.00226 86 11 C 1S -0.00213 -0.00051 0.00065 -0.00007 -0.00027 87 2S 0.00483 0.00094 -0.00146 -0.00038 0.00026 88 2PX -0.03030 -0.00695 0.00225 0.00037 -0.00001 89 2PY 0.00843 0.00058 0.00132 0.00014 -0.00009 90 2PZ -0.00065 -0.00274 -0.00018 -0.00002 -0.00030 91 3S 0.00772 0.00784 -0.00252 0.00131 -0.00033 92 3PX -0.01176 -0.00699 0.00011 -0.00016 0.00029 93 3PY -0.00839 -0.00199 0.00193 -0.00083 -0.00014 94 3PZ 0.00199 -0.00176 -0.00038 0.00008 -0.00003 95 4XX -0.00193 -0.00038 0.00006 0.00007 0.00000 96 4YY 0.00083 0.00008 0.00007 -0.00001 -0.00003 97 4ZZ 0.00014 -0.00003 0.00000 -0.00003 0.00001 98 4XY 0.00026 -0.00010 -0.00029 0.00006 0.00005 99 4XZ -0.00039 0.00025 0.00005 -0.00002 -0.00002 100 4YZ 0.00029 -0.00013 -0.00001 -0.00001 -0.00003 101 12 O 1S -0.00134 -0.00018 -0.00009 0.00016 0.00014 102 2S 0.00352 0.00048 0.00049 -0.00040 -0.00021 103 2PX -0.03068 -0.00879 -0.00151 0.00083 0.00032 104 2PY 0.00101 0.00081 0.00009 -0.00039 -0.00048 105 2PZ 0.00458 -0.00206 0.00019 -0.00010 -0.00057 106 3S 0.00959 0.00058 -0.00063 -0.00011 -0.00001 107 3PX -0.01948 -0.00489 -0.00108 0.00070 0.00013 108 3PY -0.00033 0.00075 0.00035 -0.00030 -0.00037 109 3PZ 0.00347 -0.00096 0.00008 -0.00005 -0.00041 110 4XX 0.00004 0.00013 0.00005 0.00001 -0.00003 111 4YY -0.00053 -0.00012 0.00006 -0.00003 0.00002 112 4ZZ -0.00028 -0.00009 0.00005 -0.00004 -0.00004 113 4XY 0.00199 0.00044 0.00001 -0.00007 0.00000 114 4XZ -0.00047 0.00001 0.00000 0.00001 0.00000 115 4YZ -0.00020 0.00013 -0.00001 0.00001 0.00003 116 13 O 1S 0.00159 0.00025 -0.00028 0.00017 0.00001 117 2S -0.00565 -0.00118 0.00043 -0.00028 0.00004 118 2PX 0.01185 0.00213 -0.00138 0.00036 0.00002 119 2PY -0.02140 -0.00261 0.00034 0.00029 -0.00002 120 2PZ -0.00471 0.00206 -0.00024 0.00007 0.00034 121 3S -0.00295 0.00048 0.00285 -0.00093 -0.00009 122 3PX 0.00790 0.00134 -0.00116 0.00021 0.00000 123 3PY -0.01197 -0.00065 0.00059 0.00006 -0.00006 124 3PZ -0.00435 0.00177 -0.00025 0.00010 0.00026 125 4XX 0.00088 0.00010 -0.00023 0.00000 0.00001 126 4YY -0.00163 -0.00027 -0.00004 0.00005 0.00000 127 4ZZ 0.00040 -0.00006 -0.00006 0.00000 -0.00001 128 4XY 0.00041 0.00010 -0.00008 0.00005 -0.00001 129 4XZ -0.00016 0.00002 0.00001 -0.00001 0.00001 130 4YZ 0.00006 0.00012 -0.00001 -0.00001 0.00001 131 14 H 1S 0.00002 0.00008 -0.00077 0.00020 0.00002 132 2S 0.00101 0.00059 -0.00105 0.00028 0.00004 51 52 53 54 55 51 4XY 0.00672 52 4XZ 0.00111 0.00132 53 4YZ -0.00025 -0.00036 0.00313 54 8 O 1S -0.00456 -0.00094 -0.00392 2.07862 55 2S 0.00864 0.00178 0.00765 -0.18125 0.50042 56 2PX -0.05004 -0.00994 0.00496 0.00686 -0.01380 57 2PY 0.01983 0.00461 0.01106 0.04175 -0.08141 58 2PZ 0.00433 -0.00238 -0.03452 0.00829 -0.01598 59 3S 0.00758 0.00155 0.00785 -0.24457 0.59112 60 3PX -0.03522 -0.00706 0.00328 0.00591 -0.01077 61 3PY 0.01164 0.00259 0.00675 0.03483 -0.06500 62 3PZ 0.00243 -0.00075 -0.02421 0.00705 -0.01296 63 4XX -0.00085 -0.00017 -0.00022 -0.01173 -0.01056 64 4YY 0.00087 0.00029 0.00087 -0.01029 -0.01100 65 4ZZ -0.00031 -0.00018 -0.00081 -0.01311 -0.00760 66 4XY -0.00146 -0.00030 0.00027 0.00034 -0.00035 67 4XZ -0.00030 -0.00004 -0.00039 0.00008 -0.00010 68 4YZ 0.00034 -0.00025 -0.00174 0.00068 -0.00081 69 9 O 1S 0.01092 0.00216 -0.00161 -0.00055 0.00099 70 2S -0.02378 -0.00478 0.00346 0.00021 0.00199 71 2PX -0.02531 -0.00495 0.00550 -0.00140 0.00396 72 2PY 0.02375 0.00941 -0.00368 -0.01693 0.03402 73 2PZ 0.00940 -0.02173 0.02957 -0.00344 0.00625 74 3S -0.03777 -0.00738 0.00609 -0.00036 0.00113 75 3PX -0.01490 -0.00280 0.00298 -0.00390 0.00689 76 3PY 0.01780 0.00681 -0.00348 -0.01004 0.01869 77 3PZ 0.00694 -0.01541 0.02295 -0.00202 0.00326 78 4XX 0.00109 0.00020 -0.00019 -0.00037 0.00083 79 4YY -0.00038 -0.00052 0.00025 -0.00037 0.00103 80 4ZZ 0.00079 0.00058 -0.00048 -0.00079 0.00173 81 4XY 0.00073 0.00014 -0.00035 0.00074 -0.00154 82 4XZ 0.00014 0.00009 -0.00033 0.00016 -0.00034 83 4YZ -0.00056 0.00108 -0.00100 0.00011 -0.00014 84 10 H 1S 0.00321 0.00075 -0.00293 0.00407 -0.00867 85 2S 0.01252 0.00261 -0.00244 -0.00327 0.00580 86 11 C 1S -0.00042 -0.00001 0.00007 0.00036 -0.00117 87 2S 0.00151 0.00014 -0.00002 -0.00020 0.00105 88 2PX -0.00194 -0.00018 0.00005 0.00178 -0.00161 89 2PY -0.00145 -0.00018 0.00004 0.00061 -0.00262 90 2PZ 0.00013 -0.00061 -0.00027 -0.00003 0.00060 91 3S -0.00240 -0.00026 -0.00141 -0.00732 0.01495 92 3PX 0.00158 0.00014 0.00100 0.00521 -0.00806 93 3PY -0.00026 -0.00039 0.00029 0.00134 -0.00352 94 3PZ -0.00010 -0.00025 0.00013 -0.00018 0.00048 95 4XX -0.00029 -0.00005 0.00001 -0.00009 0.00049 96 4YY 0.00006 0.00002 0.00001 0.00016 -0.00040 97 4ZZ 0.00005 0.00002 0.00003 0.00014 -0.00021 98 4XY 0.00029 -0.00004 -0.00005 -0.00023 0.00036 99 4XZ 0.00004 -0.00001 0.00000 0.00008 -0.00018 100 4YZ 0.00005 0.00000 0.00002 0.00003 -0.00005 101 12 O 1S -0.00023 -0.00008 -0.00003 -0.00009 0.00036 102 2S 0.00036 0.00018 0.00005 0.00036 -0.00123 103 2PX -0.00050 -0.00090 -0.00034 -0.00159 0.00653 104 2PY 0.00064 0.00012 0.00008 -0.00006 0.00030 105 2PZ 0.00078 -0.00054 -0.00034 0.00068 -0.00145 106 3S 0.00132 0.00050 0.00016 0.00019 -0.00067 107 3PX -0.00082 -0.00071 -0.00045 -0.00211 0.00625 108 3PY 0.00012 0.00003 0.00003 0.00008 -0.00008 109 3PZ 0.00073 -0.00025 -0.00032 0.00053 -0.00112 110 4XX -0.00004 -0.00002 0.00000 0.00004 -0.00011 111 4YY -0.00004 0.00001 -0.00001 0.00004 -0.00008 112 4ZZ 0.00001 0.00000 -0.00001 0.00010 -0.00015 113 4XY 0.00012 0.00005 0.00003 0.00013 -0.00042 114 4XZ -0.00001 -0.00003 -0.00002 -0.00003 0.00009 115 4YZ -0.00003 0.00004 0.00004 -0.00003 0.00007 116 13 O 1S 0.00040 -0.00001 0.00001 -0.00002 0.00028 117 2S -0.00079 0.00009 0.00004 0.00056 -0.00057 118 2PX 0.00145 0.00002 -0.00003 -0.00061 0.00042 119 2PY 0.00013 0.00023 0.00022 0.00097 0.00078 120 2PZ 0.00034 0.00020 0.00011 0.00003 -0.00063 121 3S -0.00261 -0.00021 0.00000 -0.00069 -0.00153 122 3PX 0.00119 0.00018 -0.00004 0.00013 -0.00017 123 3PY -0.00009 0.00014 0.00007 0.00019 0.00068 124 3PZ 0.00035 0.00018 0.00004 0.00014 -0.00049 125 4XX 0.00027 0.00003 0.00000 0.00010 -0.00004 126 4YY 0.00004 0.00002 0.00001 0.00016 0.00009 127 4ZZ 0.00006 0.00003 0.00002 0.00021 -0.00018 128 4XY 0.00006 0.00001 0.00001 0.00002 0.00000 129 4XZ 0.00000 0.00002 0.00002 0.00000 -0.00002 130 4YZ 0.00003 0.00000 0.00000 0.00003 -0.00010 131 14 H 1S 0.00090 0.00005 0.00000 -0.00006 0.00057 132 2S 0.00083 -0.00015 -0.00024 -0.00108 0.00232 56 57 58 59 60 56 2PX 0.79124 57 2PY -0.03591 0.60702 58 2PZ -0.00622 0.00278 0.59292 59 3S -0.03194 -0.26991 -0.05368 0.76921 60 3PX 0.52876 -0.04403 -0.00834 -0.01777 0.35601 61 3PY -0.03558 0.32529 -0.01399 -0.16214 -0.03455 62 3PZ -0.00697 -0.01340 0.39079 -0.03285 -0.00696 63 4XX 0.00909 -0.00532 -0.00097 -0.01086 0.00629 64 4YY -0.00242 0.04288 -0.00354 -0.02578 -0.00292 65 4ZZ -0.00097 -0.00512 0.01121 -0.00766 -0.00034 66 4XY 0.03392 0.00238 -0.00087 -0.00183 0.02202 67 4XZ 0.00670 -0.00087 0.00670 -0.00041 0.00434 68 4YZ -0.00032 0.00392 0.03445 -0.00430 -0.00060 69 9 O 1S -0.02575 0.00732 0.00162 -0.00923 -0.01671 70 2S 0.04990 -0.02407 -0.00407 0.01950 0.03067 71 2PX 0.03490 -0.02754 -0.00460 0.02411 0.03559 72 2PY -0.11442 0.09356 0.05211 0.10501 -0.09215 73 2PZ -0.02287 0.05059 -0.15393 0.02424 -0.01695 74 3S 0.21750 -0.02229 -0.00888 0.03259 0.14365 75 3PX 0.02259 -0.02779 -0.00732 0.02003 0.02271 76 3PY -0.12794 0.06291 0.04426 0.06374 -0.09553 77 3PZ -0.02586 0.04210 -0.14321 0.01488 -0.01823 78 4XX -0.00805 -0.00416 -0.00063 0.00295 -0.00630 79 4YY -0.00262 0.00261 0.00049 -0.00566 -0.00101 80 4ZZ -0.00616 -0.00124 0.00060 0.00334 -0.00413 81 4XY 0.00121 -0.00553 -0.00189 -0.00124 0.00062 82 4XZ 0.00027 -0.00206 0.00449 -0.00027 0.00012 83 4YZ 0.00097 0.00075 0.00081 -0.00238 0.00076 84 10 H 1S -0.00224 -0.02749 -0.00522 -0.02836 -0.00451 85 2S -0.09497 -0.01684 -0.00398 0.00476 -0.06685 86 11 C 1S -0.00344 0.00217 -0.00086 -0.00088 -0.00211 87 2S 0.00295 -0.00250 -0.00009 0.00124 0.00119 88 2PX -0.01212 0.00703 -0.00112 -0.02037 -0.00625 89 2PY -0.00532 0.00269 -0.00086 0.00363 -0.00204 90 2PZ 0.00360 -0.00239 0.00187 -0.00277 0.00060 91 3S 0.07835 -0.03432 0.01923 0.02550 0.05135 92 3PX -0.02992 0.02753 -0.00939 -0.02028 -0.01853 93 3PY -0.03068 0.00101 -0.00457 -0.00959 -0.01948 94 3PZ 0.00879 -0.00081 -0.00206 0.00058 0.00489 95 4XX 0.00151 -0.00009 0.00019 -0.00063 0.00108 96 4YY -0.00083 0.00039 -0.00010 -0.00011 -0.00070 97 4ZZ -0.00032 0.00048 -0.00057 -0.00001 -0.00013 98 4XY 0.00050 -0.00064 0.00078 0.00132 0.00082 99 4XZ -0.00090 0.00012 0.00054 -0.00051 -0.00071 100 4YZ -0.00033 0.00008 0.00034 -0.00016 -0.00045 101 12 O 1S 0.00159 0.00006 0.00068 0.00019 0.00211 102 2S -0.00653 -0.00030 -0.00145 -0.00067 -0.00625 103 2PX 0.01570 -0.00022 0.00741 -0.00308 0.01706 104 2PY -0.00022 -0.00261 -0.00018 -0.00302 -0.00499 105 2PZ -0.00741 0.00018 0.00872 -0.00335 -0.00771 106 3S 0.00309 0.00302 -0.00336 0.00327 -0.00174 107 3PX 0.01706 -0.00499 0.00771 0.00175 0.01602 108 3PY -0.00116 -0.00251 0.00064 -0.00295 -0.00355 109 3PZ -0.00663 0.00064 0.00745 -0.00224 -0.00643 110 4XX -0.00030 0.00004 0.00019 -0.00023 -0.00020 111 4YY -0.00110 0.00012 -0.00007 -0.00020 -0.00040 112 4ZZ -0.00082 0.00003 0.00024 -0.00050 -0.00059 113 4XY -0.00098 0.00025 -0.00053 0.00034 -0.00096 114 4XZ 0.00005 -0.00011 0.00026 -0.00004 0.00013 115 4YZ 0.00046 0.00005 -0.00060 0.00021 0.00045 116 13 O 1S 0.00121 0.00030 0.00059 0.00004 0.00051 117 2S -0.00122 0.00175 -0.00122 -0.00330 -0.00053 118 2PX 0.00290 -0.00053 0.00163 0.00761 0.00201 119 2PY -0.00395 0.00107 -0.00181 -0.02080 -0.00612 120 2PZ -0.00220 0.00106 0.00128 0.00109 0.00121 121 3S -0.01949 -0.00834 -0.00457 0.00149 -0.01199 122 3PX 0.00425 0.00311 0.00199 0.00340 0.00262 123 3PY -0.00553 -0.00212 -0.00104 -0.01174 -0.00616 124 3PZ -0.00184 0.00151 0.00176 0.00022 0.00085 125 4XX 0.00046 0.00054 0.00014 0.00030 0.00025 126 4YY 0.00038 0.00075 0.00022 -0.00156 0.00008 127 4ZZ 0.00038 0.00102 -0.00001 -0.00020 0.00021 128 4XY 0.00037 0.00036 0.00013 0.00008 0.00020 129 4XZ -0.00017 0.00000 -0.00010 -0.00001 -0.00008 130 4YZ -0.00021 0.00009 0.00018 0.00012 -0.00005 131 14 H 1S 0.00131 -0.00008 0.00049 -0.00149 0.00001 132 2S 0.00864 -0.00463 0.00322 0.00384 0.00589 61 62 63 64 65 61 3PY 0.17786 62 3PZ -0.01723 0.26000 63 4XX -0.00269 -0.00046 0.00055 64 4YY 0.02291 -0.00330 -0.00014 0.00338 65 4ZZ -0.00272 0.00749 0.00032 -0.00022 0.00054 66 4XY 0.00068 -0.00079 0.00036 0.00013 -0.00015 67 4XZ -0.00077 0.00444 0.00007 -0.00011 0.00011 68 4YZ 0.00117 0.02227 -0.00011 0.00006 0.00062 69 9 O 1S 0.00046 0.00036 0.00020 -0.00011 -0.00012 70 2S -0.00680 -0.00112 0.00002 -0.00027 0.00093 71 2PX -0.01045 -0.00133 -0.00275 0.00152 0.00093 72 2PY 0.07788 0.04451 -0.00460 -0.00109 -0.00183 73 2PZ 0.04446 -0.13557 -0.00118 0.00090 -0.00190 74 3S -0.00253 -0.00405 0.00131 -0.00150 0.00078 75 3PX -0.01337 -0.00379 -0.00126 -0.00006 0.00056 76 3PY 0.05237 0.03637 -0.00356 -0.00032 -0.00084 77 3PZ 0.03554 -0.11872 -0.00089 0.00145 -0.00199 78 4XX -0.00181 -0.00022 0.00000 -0.00034 -0.00003 79 4YY -0.00053 -0.00072 0.00002 0.00059 0.00007 80 4ZZ -0.00053 0.00112 -0.00010 -0.00017 -0.00005 81 4XY -0.00327 -0.00116 0.00033 -0.00054 0.00003 82 4XZ -0.00127 0.00293 0.00007 -0.00021 0.00011 83 4YZ -0.00055 0.00209 0.00005 0.00029 -0.00006 84 10 H 1S -0.02246 -0.00415 0.00232 -0.00127 0.00029 85 2S -0.01055 -0.00240 0.00000 -0.00141 -0.00019 86 11 C 1S 0.00145 -0.00060 -0.00009 -0.00006 -0.00035 87 2S -0.00143 0.00008 -0.00005 0.00017 0.00031 88 2PX 0.00053 -0.00137 0.00114 0.00089 0.00059 89 2PY 0.00272 -0.00019 -0.00016 -0.00030 -0.00041 90 2PZ -0.00275 0.00206 0.00019 0.00000 0.00019 91 3S -0.02067 0.01344 0.00062 -0.00257 0.00030 92 3PX 0.01537 -0.00656 -0.00010 0.00225 0.00007 93 3PY -0.00034 -0.00346 -0.00004 0.00053 0.00028 94 3PZ -0.00074 -0.00096 0.00013 -0.00012 -0.00009 95 4XX -0.00035 0.00008 0.00005 0.00006 0.00005 96 4YY 0.00030 -0.00005 0.00001 -0.00003 -0.00004 97 4ZZ 0.00037 -0.00041 -0.00003 0.00002 -0.00004 98 4XY -0.00012 0.00073 -0.00004 -0.00004 0.00001 99 4XZ 0.00003 0.00025 0.00002 -0.00001 0.00000 100 4YZ 0.00003 0.00032 0.00000 0.00001 0.00001 101 12 O 1S -0.00008 0.00053 0.00004 0.00004 0.00010 102 2S 0.00008 -0.00112 -0.00011 -0.00008 -0.00015 103 2PX -0.00116 0.00663 0.00030 0.00110 0.00082 104 2PY -0.00251 -0.00064 -0.00004 -0.00012 -0.00003 105 2PZ -0.00064 0.00745 0.00019 -0.00007 0.00024 106 3S 0.00295 -0.00224 -0.00023 -0.00020 -0.00050 107 3PX -0.00355 0.00643 0.00020 0.00040 0.00059 108 3PY -0.00234 0.00002 0.00003 -0.00008 0.00006 109 3PZ -0.00002 0.00610 0.00009 -0.00004 0.00018 110 4XX -0.00003 0.00009 -0.00001 0.00000 0.00001 111 4YY 0.00008 -0.00004 0.00000 0.00004 0.00002 112 4ZZ -0.00006 0.00018 0.00001 0.00002 0.00002 113 4XY 0.00030 -0.00041 -0.00004 -0.00004 -0.00005 114 4XZ -0.00008 0.00017 0.00001 0.00000 0.00001 115 4YZ 0.00009 -0.00050 -0.00001 0.00000 -0.00002 116 13 O 1S -0.00004 0.00042 0.00004 0.00001 0.00008 117 2S 0.00087 -0.00101 0.00015 0.00030 0.00002 118 2PX 0.00098 0.00165 -0.00044 -0.00037 -0.00025 119 2PY -0.00463 -0.00311 0.00114 0.00060 0.00089 120 2PZ 0.00141 -0.00053 -0.00018 -0.00024 -0.00027 121 3S -0.00396 -0.00339 -0.00004 -0.00046 -0.00014 122 3PX 0.00251 0.00162 -0.00026 -0.00003 -0.00019 123 3PY -0.00447 -0.00203 0.00069 0.00013 0.00054 124 3PZ 0.00140 0.00007 -0.00012 -0.00011 -0.00016 125 4XX 0.00043 0.00014 -0.00004 0.00003 -0.00002 126 4YY 0.00006 0.00004 0.00008 0.00008 0.00006 127 4ZZ 0.00063 0.00001 -0.00002 0.00006 -0.00002 128 4XY 0.00020 0.00008 -0.00001 0.00000 -0.00001 129 4XZ 0.00003 -0.00010 0.00000 0.00000 0.00000 130 4YZ 0.00012 0.00008 -0.00002 -0.00001 -0.00002 131 14 H 1S -0.00067 0.00028 0.00007 0.00003 0.00013 132 2S -0.00264 0.00257 -0.00002 -0.00028 0.00012 66 67 68 69 70 66 4XY 0.00167 67 4XZ 0.00031 0.00015 68 4YZ -0.00002 0.00038 0.00209 69 9 O 1S -0.00011 -0.00001 0.00003 2.07527 70 2S -0.00014 -0.00002 -0.00028 -0.17909 0.50989 71 2PX -0.00305 -0.00060 0.00014 -0.00624 0.00797 72 2PY -0.00084 0.00041 0.00097 -0.03810 0.07605 73 2PZ 0.00058 -0.00287 -0.00350 -0.00803 0.01608 74 3S 0.00613 0.00114 -0.00089 -0.24030 0.58624 75 3PX -0.00180 -0.00038 -0.00029 -0.00283 0.00828 76 3PY -0.00300 -0.00009 0.00120 -0.02841 0.05859 77 3PZ 0.00001 -0.00254 -0.00441 -0.00590 0.01221 78 4XX -0.00007 -0.00001 -0.00006 -0.02161 0.01186 79 4YY -0.00031 -0.00008 0.00024 -0.01226 -0.00908 80 4ZZ -0.00021 -0.00001 -0.00010 -0.01230 -0.00906 81 4XY 0.00017 0.00002 -0.00019 -0.00166 0.00384 82 4XZ 0.00002 0.00007 0.00025 -0.00043 0.00098 83 4YZ -0.00004 0.00005 -0.00019 -0.00002 0.00005 84 10 H 1S 0.00081 0.00018 -0.00034 -0.03171 0.07549 85 2S -0.00253 -0.00050 -0.00031 0.01620 -0.03787 86 11 C 1S -0.00046 -0.00005 -0.00003 -0.00099 0.00163 87 2S 0.00083 0.00010 0.00002 0.00220 -0.00408 88 2PX -0.00155 -0.00021 -0.00010 -0.00332 0.00603 89 2PY -0.00054 -0.00007 -0.00008 -0.00107 0.00456 90 2PZ 0.00009 -0.00005 0.00007 -0.00003 -0.00051 91 3S 0.00420 0.00109 0.00098 0.00547 -0.01269 92 3PX -0.00150 -0.00050 -0.00042 -0.00235 0.00474 93 3PY -0.00199 -0.00047 -0.00020 -0.00159 0.00565 94 3PZ 0.00044 -0.00001 -0.00013 0.00025 -0.00118 95 4XX 0.00001 0.00000 0.00001 -0.00028 0.00043 96 4YY -0.00007 -0.00001 -0.00001 0.00017 -0.00028 97 4ZZ 0.00000 0.00000 -0.00003 0.00001 0.00004 98 4XY 0.00012 0.00001 0.00003 0.00040 -0.00079 99 4XZ -0.00005 -0.00003 0.00004 0.00001 -0.00009 100 4YZ -0.00003 -0.00002 0.00004 -0.00001 -0.00004 101 12 O 1S 0.00013 0.00003 0.00003 -0.00002 0.00056 102 2S -0.00042 -0.00009 -0.00007 0.00028 -0.00057 103 2PX 0.00098 0.00005 0.00046 -0.00121 0.00122 104 2PY -0.00025 -0.00011 0.00005 -0.00030 -0.00175 105 2PZ -0.00053 -0.00026 0.00060 0.00059 -0.00122 106 3S 0.00034 0.00004 -0.00021 0.00004 -0.00330 107 3PX 0.00096 0.00013 0.00045 -0.00051 0.00053 108 3PY -0.00030 -0.00008 0.00009 0.00004 -0.00087 109 3PZ -0.00041 -0.00017 0.00050 0.00042 -0.00101 110 4XX -0.00004 -0.00001 0.00001 0.00004 0.00015 111 4YY -0.00004 0.00000 0.00000 0.00001 0.00030 112 4ZZ -0.00005 -0.00001 0.00002 0.00008 0.00002 113 4XY -0.00002 0.00000 -0.00003 0.00011 -0.00017 114 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00001 115 4YZ 0.00003 0.00001 -0.00004 -0.00001 0.00000 116 13 O 1S 0.00011 0.00001 0.00001 0.00061 -0.00106 117 2S -0.00017 -0.00001 0.00000 -0.00106 0.00134 118 2PX 0.00048 0.00006 0.00003 0.00202 -0.00378 119 2PY -0.00072 -0.00012 -0.00017 -0.00060 -0.00087 120 2PZ 0.00013 -0.00010 0.00012 0.00035 -0.00096 121 3S -0.00158 -0.00025 -0.00020 -0.00413 0.01005 122 3PX 0.00054 0.00009 0.00010 0.00218 -0.00454 123 3PY -0.00067 -0.00010 -0.00011 -0.00047 0.00002 124 3PZ 0.00011 -0.00005 0.00014 0.00032 -0.00091 125 4XX 0.00010 0.00001 0.00001 0.00034 -0.00081 126 4YY 0.00000 0.00000 0.00001 0.00010 -0.00044 127 4ZZ 0.00004 0.00001 0.00001 0.00016 -0.00036 128 4XY 0.00002 0.00000 0.00000 0.00013 -0.00031 129 4XZ -0.00001 0.00000 0.00000 -0.00002 0.00003 130 4YZ 0.00000 -0.00001 0.00001 0.00003 -0.00005 131 14 H 1S 0.00015 0.00002 -0.00001 0.00097 -0.00262 132 2S 0.00066 0.00012 0.00013 0.00143 -0.00336 71 72 73 74 75 71 2PX 0.55376 72 2PY 0.01950 0.70315 73 2PZ 0.00230 -0.01506 0.77226 74 3S 0.07254 0.20025 0.04149 0.75779 75 3PX 0.28946 -0.00224 -0.00200 0.04447 0.15272 76 3PY 0.01606 0.45578 -0.02145 0.12603 -0.00002 77 3PZ 0.00097 -0.02225 0.55758 0.02600 -0.00160 78 4XX -0.01781 0.00449 0.00093 0.00824 -0.00974 79 4YY -0.00346 -0.04426 0.00426 -0.01962 -0.00128 80 4ZZ 0.00043 0.00889 -0.01170 -0.00973 0.00005 81 4XY -0.03403 -0.00647 -0.00114 0.00073 -0.01739 82 4XZ -0.00724 -0.00108 -0.00182 0.00030 -0.00370 83 4YZ -0.00094 -0.00488 -0.03700 -0.00232 -0.00025 84 10 H 1S -0.27376 -0.16091 -0.03552 0.01921 -0.13976 85 2S -0.14833 -0.04698 -0.01149 -0.09559 -0.07855 86 11 C 1S 0.00369 -0.00084 0.00030 0.00727 0.00355 87 2S -0.00861 0.00235 0.00128 -0.01529 -0.00770 88 2PX 0.01198 -0.00365 0.00018 0.02837 0.01166 89 2PY 0.00669 -0.00122 0.00037 -0.00278 0.00120 90 2PZ -0.00031 -0.00106 0.00357 0.00240 0.00019 91 3S -0.01897 -0.01032 -0.01799 -0.01421 -0.01256 92 3PX 0.00774 0.01109 0.01096 0.01121 0.00530 93 3PY 0.01185 -0.02140 0.00470 0.00295 0.00790 94 3PZ -0.00213 0.00261 0.00207 0.00048 -0.00134 95 4XX 0.00138 -0.00034 -0.00024 0.00285 0.00116 96 4YY -0.00036 -0.00029 0.00007 -0.00093 -0.00021 97 4ZZ -0.00002 0.00002 0.00034 -0.00009 0.00000 98 4XY -0.00145 -0.00013 0.00034 -0.00261 -0.00119 99 4XZ 0.00002 0.00023 -0.00020 0.00021 0.00018 100 4YZ -0.00003 0.00022 -0.00011 0.00000 -0.00004 101 12 O 1S 0.00061 -0.00097 0.00003 -0.00069 -0.00013 102 2S -0.00042 -0.00078 -0.00063 -0.00153 0.00017 103 2PX 0.00290 -0.00395 0.00220 0.01949 0.00425 104 2PY -0.00053 0.00107 -0.00106 0.00834 0.00311 105 2PZ -0.00163 0.00181 0.00128 -0.00458 -0.00199 106 3S -0.00761 0.02080 0.00110 0.00149 -0.00340 107 3PX 0.00201 -0.00612 -0.00121 0.01199 0.00262 108 3PY 0.00098 -0.00463 -0.00141 0.00396 0.00251 109 3PZ -0.00165 0.00311 -0.00053 -0.00339 -0.00162 110 4XX 0.00044 -0.00114 -0.00018 -0.00004 0.00026 111 4YY 0.00037 -0.00060 -0.00024 -0.00046 0.00003 112 4ZZ 0.00025 -0.00089 -0.00027 -0.00014 0.00019 113 4XY -0.00048 0.00072 0.00013 -0.00158 -0.00054 114 4XZ 0.00006 -0.00012 0.00010 0.00025 0.00009 115 4YZ 0.00003 -0.00017 -0.00012 0.00020 0.00010 116 13 O 1S -0.00202 0.00060 0.00035 -0.00413 -0.00218 117 2S 0.00378 0.00087 -0.00096 0.01005 0.00454 118 2PX -0.00661 0.00195 0.00124 -0.01646 -0.00672 119 2PY 0.00195 0.00051 -0.00090 0.01367 0.00434 120 2PZ -0.00124 0.00090 -0.00221 -0.00120 0.00025 121 3S 0.01646 -0.01367 -0.00120 0.01616 0.01242 122 3PX -0.00672 0.00434 -0.00026 -0.01242 -0.00576 123 3PY 0.00231 -0.00214 -0.00127 0.00748 0.00330 124 3PZ -0.00120 0.00146 -0.00171 -0.00072 0.00009 125 4XX -0.00130 0.00082 0.00020 -0.00177 -0.00093 126 4YY -0.00016 0.00066 -0.00016 0.00070 0.00008 127 4ZZ -0.00034 0.00063 0.00000 -0.00046 -0.00028 128 4XY -0.00029 0.00021 -0.00003 -0.00057 -0.00023 129 4XZ 0.00001 0.00000 -0.00016 0.00008 0.00004 130 4YZ -0.00008 0.00005 -0.00004 -0.00020 -0.00003 131 14 H 1S -0.00382 0.00139 0.00076 -0.00451 -0.00255 132 2S -0.00659 -0.00090 0.00019 -0.00684 -0.00455 76 77 78 79 80 76 3PY 0.30018 77 3PZ -0.02237 0.40490 78 4XX 0.00369 0.00080 0.00156 79 4YY -0.02809 0.00377 -0.00016 0.00326 80 4ZZ 0.00600 -0.00845 0.00000 -0.00039 0.00064 81 4XY -0.00450 -0.00067 0.00109 0.00038 -0.00014 82 4XZ -0.00067 -0.00160 0.00024 0.00008 -0.00003 83 4YZ -0.00257 -0.02620 -0.00004 0.00017 0.00048 84 10 H 1S -0.10171 -0.02209 0.01088 0.01038 -0.00321 85 2S -0.02493 -0.00609 0.00622 0.00450 0.00065 86 11 C 1S -0.00103 0.00004 -0.00083 -0.00004 -0.00033 87 2S 0.00215 0.00121 0.00175 -0.00005 0.00040 88 2PX -0.00353 -0.00002 -0.00250 -0.00005 -0.00049 89 2PY 0.00148 0.00091 -0.00047 0.00087 0.00071 90 2PZ -0.00205 0.00297 -0.00004 -0.00009 -0.00030 91 3S -0.01116 -0.01504 0.00155 -0.00024 0.00028 92 3PX 0.00822 0.00898 -0.00077 -0.00034 -0.00014 93 3PY -0.01197 0.00435 -0.00088 0.00163 -0.00040 94 3PZ 0.00065 0.00177 0.00010 -0.00027 -0.00006 95 4XX -0.00059 -0.00025 -0.00023 -0.00004 -0.00006 96 4YY -0.00006 0.00010 0.00000 0.00005 0.00000 97 4ZZ 0.00006 0.00026 0.00001 0.00000 -0.00001 98 4XY 0.00009 0.00035 0.00027 0.00004 0.00006 99 4XZ 0.00014 -0.00018 -0.00003 -0.00002 -0.00003 100 4YZ 0.00007 -0.00004 0.00000 -0.00001 -0.00002 101 12 O 1S -0.00019 0.00014 0.00010 0.00016 0.00021 102 2S -0.00068 -0.00049 -0.00004 0.00009 -0.00018 103 2PX -0.00553 0.00184 -0.00046 -0.00038 -0.00038 104 2PY -0.00212 -0.00151 -0.00054 -0.00075 -0.00102 105 2PZ 0.00104 0.00176 0.00014 0.00022 -0.00001 106 3S 0.01174 0.00022 0.00030 -0.00156 -0.00020 107 3PX -0.00616 -0.00085 -0.00025 -0.00008 -0.00021 108 3PY -0.00447 -0.00140 -0.00043 -0.00006 -0.00063 109 3PZ 0.00203 0.00007 0.00014 0.00004 0.00001 110 4XX -0.00069 -0.00012 -0.00004 0.00008 -0.00002 111 4YY -0.00013 -0.00011 0.00003 0.00008 0.00006 112 4ZZ -0.00054 -0.00016 -0.00002 0.00006 -0.00002 113 4XY 0.00067 0.00011 0.00010 0.00000 0.00004 114 4XZ -0.00010 0.00005 -0.00001 0.00000 -0.00001 115 4YZ -0.00011 -0.00014 -0.00001 -0.00001 -0.00001 116 13 O 1S 0.00047 0.00032 0.00034 0.00010 0.00016 117 2S -0.00002 -0.00091 -0.00081 -0.00044 -0.00036 118 2PX 0.00231 0.00120 0.00130 0.00016 0.00034 119 2PY -0.00214 -0.00146 -0.00082 -0.00066 -0.00063 120 2PZ 0.00127 -0.00171 0.00020 -0.00016 0.00000 121 3S -0.00748 -0.00072 -0.00177 0.00070 -0.00046 122 3PX 0.00330 -0.00009 0.00093 -0.00008 0.00028 123 3PY -0.00256 -0.00145 -0.00055 -0.00022 -0.00039 124 3PZ 0.00145 -0.00141 0.00016 -0.00018 0.00000 125 4XX 0.00055 0.00016 0.00017 -0.00005 0.00001 126 4YY 0.00022 -0.00018 -0.00005 -0.00007 -0.00002 127 4ZZ 0.00039 0.00000 0.00001 -0.00002 0.00002 128 4XY 0.00013 -0.00003 0.00002 -0.00001 0.00000 129 4XZ 0.00002 -0.00012 0.00000 0.00000 0.00000 130 4YZ 0.00008 -0.00002 0.00002 0.00000 0.00000 131 14 H 1S 0.00060 0.00049 0.00050 -0.00020 -0.00007 132 2S -0.00109 0.00007 0.00084 -0.00006 0.00001 81 82 83 84 85 81 4XY 0.00231 82 4XZ 0.00048 0.00017 83 4YZ 0.00014 0.00004 0.00192 84 10 H 1S 0.01887 0.00407 0.00358 0.19023 85 2S 0.00870 0.00187 0.00107 0.08214 0.06070 86 11 C 1S -0.00014 -0.00006 0.00007 -0.00207 -0.00229 87 2S 0.00018 0.00007 -0.00016 0.00477 0.00645 88 2PX -0.00023 -0.00011 0.00009 -0.00690 -0.01183 89 2PY 0.00015 -0.00001 0.00003 -0.00333 -0.00498 90 2PZ -0.00005 -0.00014 -0.00020 0.00023 0.00140 91 3S 0.00113 0.00054 0.00040 0.01084 0.00453 92 3PX -0.00064 -0.00030 -0.00032 -0.00672 -0.00461 93 3PY -0.00041 -0.00016 0.00006 -0.00002 -0.00101 94 3PZ 0.00010 -0.00002 -0.00012 0.00008 0.00059 95 4XX -0.00008 -0.00001 0.00001 -0.00077 -0.00105 96 4YY 0.00005 0.00001 0.00001 0.00020 0.00028 97 4ZZ -0.00001 -0.00001 -0.00001 0.00002 0.00004 98 4XY 0.00006 0.00000 -0.00003 0.00090 0.00083 99 4XZ -0.00001 0.00002 0.00000 -0.00005 0.00015 100 4YZ -0.00001 0.00002 0.00000 0.00000 0.00024 101 12 O 1S 0.00002 0.00000 -0.00003 -0.00006 -0.00108 102 2S 0.00000 0.00002 0.00010 0.00057 0.00232 103 2PX -0.00037 -0.00017 -0.00021 -0.00131 -0.00863 104 2PY -0.00036 0.00000 0.00009 0.00008 0.00463 105 2PZ 0.00013 0.00010 -0.00018 0.00049 0.00323 106 3S 0.00008 0.00001 -0.00012 -0.00149 0.00384 107 3PX -0.00020 -0.00008 -0.00005 -0.00001 -0.00589 108 3PY -0.00020 0.00003 0.00012 0.00067 0.00264 109 3PZ 0.00008 0.00010 -0.00008 0.00028 0.00257 110 4XX -0.00001 0.00000 0.00002 0.00007 -0.00002 111 4YY 0.00000 0.00000 0.00001 0.00003 -0.00028 112 4ZZ -0.00001 0.00000 0.00002 0.00013 0.00012 113 4XY 0.00002 0.00001 0.00000 0.00015 0.00066 114 4XZ 0.00000 0.00000 -0.00001 -0.00002 -0.00012 115 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00013 116 13 O 1S 0.00013 0.00002 -0.00003 0.00097 0.00143 117 2S -0.00031 -0.00003 0.00005 -0.00262 -0.00336 118 2PX 0.00029 0.00001 -0.00008 0.00382 0.00659 119 2PY -0.00021 0.00000 0.00005 -0.00139 0.00090 120 2PZ -0.00003 0.00016 0.00004 0.00076 0.00019 121 3S -0.00057 -0.00008 0.00020 -0.00451 -0.00684 122 3PX 0.00023 0.00004 -0.00003 0.00255 0.00455 123 3PY -0.00013 0.00002 0.00008 -0.00060 0.00109 124 3PZ -0.00003 0.00012 0.00002 0.00049 0.00007 125 4XX 0.00002 0.00000 -0.00002 0.00050 0.00084 126 4YY -0.00001 0.00000 0.00000 -0.00020 -0.00006 127 4ZZ 0.00000 0.00000 0.00000 -0.00007 0.00001 128 4XY 0.00001 0.00000 0.00000 0.00009 0.00027 129 4XZ 0.00000 0.00001 0.00001 0.00001 -0.00003 130 4YZ 0.00000 0.00001 0.00000 0.00005 0.00007 131 14 H 1S 0.00009 -0.00001 -0.00005 0.00195 0.00385 132 2S 0.00027 0.00003 -0.00007 0.00385 0.00392 86 87 88 89 90 86 11 C 1S 2.05235 87 2S -0.07594 0.37465 88 2PX 0.01544 -0.03190 0.40361 89 2PY -0.00582 0.01089 0.04479 0.41222 90 2PZ 0.00119 -0.00225 -0.00908 -0.02616 0.28562 91 3S -0.11245 0.21360 -0.08365 -0.01395 0.00582 92 3PX 0.02841 -0.03744 0.09589 -0.01956 0.00386 93 3PY 0.02199 -0.02984 0.04418 -0.00601 0.02681 94 3PZ -0.00409 0.00530 -0.00937 0.02969 0.13807 95 4XX -0.01354 -0.00903 -0.00380 -0.02126 0.00450 96 4YY -0.01495 -0.00512 0.00963 0.01417 0.00152 97 4ZZ -0.00925 -0.02080 -0.00559 -0.00511 -0.00337 98 4XY -0.00159 0.00357 -0.01575 0.01422 -0.00143 99 4XZ 0.00029 -0.00066 0.00309 -0.00136 0.00780 100 4YZ 0.00135 -0.00374 -0.00365 -0.00201 0.01245 101 12 O 1S 0.01248 -0.01361 -0.01039 -0.04786 0.00954 102 2S -0.02479 0.02835 0.03063 0.10638 -0.02155 103 2PX 0.01582 -0.02894 0.09504 -0.11369 0.02296 104 2PY 0.10256 -0.22994 -0.10771 -0.34181 0.13337 105 2PZ -0.02053 0.04582 0.02128 0.13337 0.29938 106 3S 0.00408 -0.06416 -0.02207 0.01868 -0.00205 107 3PX 0.00138 -0.00171 0.04418 -0.06337 0.01273 108 3PY 0.05429 -0.11204 -0.04807 -0.17252 0.07447 109 3PZ -0.01105 0.02262 0.00963 0.07473 0.18749 110 4XX 0.00284 -0.00359 -0.00351 -0.00419 0.00075 111 4YY -0.00909 0.01998 0.00982 0.01846 -0.01132 112 4ZZ 0.00253 -0.00275 0.00119 -0.00291 0.00799 113 4XY -0.00234 0.00523 -0.01153 0.00732 -0.00217 114 4XZ 0.00047 -0.00105 0.00228 -0.00217 -0.00320 115 4YZ 0.00281 -0.00547 -0.00205 -0.00982 -0.01895 116 13 O 1S 0.00696 -0.00586 -0.03229 0.02227 -0.00436 117 2S -0.01268 0.01064 0.07285 -0.05429 0.01103 118 2PX 0.05631 -0.11712 -0.18494 0.16602 -0.03197 119 2PY -0.05428 0.12429 0.18882 -0.14432 0.05942 120 2PZ 0.01067 -0.02447 -0.03732 0.05860 0.13855 121 3S 0.00994 -0.04979 0.07910 0.00189 -0.00271 122 3PX 0.02422 -0.04885 -0.10837 0.09023 -0.01632 123 3PY -0.03600 0.07445 0.10917 -0.07948 0.03314 124 3PZ 0.00706 -0.01455 -0.02196 0.03285 0.07993 125 4XX -0.00143 0.00198 -0.01328 -0.00383 0.00087 126 4YY -0.00555 0.01114 0.01506 -0.00303 0.00492 127 4ZZ 0.00231 -0.00285 -0.00299 -0.00012 -0.00408 128 4XY 0.00660 -0.01202 -0.00821 0.00575 -0.00166 129 4XZ -0.00133 0.00244 0.00175 -0.00188 -0.00298 130 4YZ 0.00188 -0.00336 -0.00440 0.00333 0.01087 131 14 H 1S 0.00890 -0.01792 -0.03941 0.01539 -0.00313 132 2S 0.00299 -0.00400 -0.05884 -0.00515 0.00104 91 92 93 94 95 91 3S 0.16386 92 3PX -0.04183 0.06960 93 3PY -0.02629 0.01338 0.02501 94 3PZ 0.00645 -0.00269 0.00820 0.07317 95 4XX -0.00386 0.00546 0.00441 -0.00079 0.00317 96 4YY -0.00658 -0.00340 -0.00235 0.00279 -0.00210 97 4ZZ -0.00917 0.00177 0.00077 -0.00239 0.00098 98 4XY 0.00328 0.00889 -0.00501 0.00180 0.00020 99 4XZ -0.00077 -0.00143 0.00184 0.00436 -0.00005 100 4YZ 0.00028 0.00107 0.00204 0.00589 0.00078 101 12 O 1S 0.01958 -0.00114 0.00645 -0.00160 0.00629 102 2S -0.05673 -0.00115 -0.03080 0.00663 -0.01403 103 2PX -0.03911 0.18781 -0.01100 0.00152 0.01894 104 2PY -0.12460 -0.00731 0.02660 0.02947 0.02104 105 2PZ 0.03419 -0.00007 0.02491 0.16339 -0.00387 106 3S -0.11314 -0.00558 -0.04211 0.01035 -0.01173 107 3PX -0.01296 0.11915 -0.01133 0.00169 0.01202 108 3PY -0.06414 -0.00492 0.01748 0.01788 0.01085 109 3PZ 0.01944 0.00002 0.01533 0.10157 -0.00193 110 4XX -0.00024 -0.00185 0.00161 -0.00035 0.00048 111 4YY 0.01119 0.00089 -0.00109 -0.00380 -0.00113 112 4ZZ -0.00072 0.00078 0.00173 0.00349 0.00039 113 4XY 0.00499 -0.00964 -0.00083 -0.00015 -0.00093 114 4XZ -0.00113 0.00194 -0.00016 -0.00180 0.00018 115 4YZ -0.00341 0.00005 -0.00150 -0.01045 0.00034 116 13 O 1S 0.01692 0.01704 -0.00063 -0.00030 -0.00063 117 2S -0.04938 -0.04009 0.01293 -0.00149 0.00190 118 2PX -0.06133 -0.00490 0.02666 -0.00494 0.01410 119 2PY 0.04819 0.04132 0.08262 0.00003 0.01907 120 2PZ -0.01841 -0.00158 -0.00118 0.08724 -0.00413 121 3S -0.08724 -0.08353 0.00909 -0.00170 -0.00705 122 3PX -0.02208 -0.00480 0.00983 -0.00109 0.00676 123 3PY 0.03039 0.01391 0.05329 -0.00110 0.01087 124 3PZ -0.01288 0.00221 -0.00149 0.05194 -0.00236 125 4XX 0.00118 -0.00157 -0.00078 0.00024 0.00082 126 4YY 0.00420 0.00535 0.00485 0.00134 0.00105 127 4ZZ -0.00054 0.00127 -0.00159 -0.00193 -0.00009 128 4XY -0.00725 -0.00006 0.00307 -0.00085 0.00123 129 4XZ 0.00143 0.00010 -0.00093 -0.00139 -0.00027 130 4YZ -0.00148 -0.00064 -0.00031 0.00648 -0.00030 131 14 H 1S -0.02226 0.00244 0.03315 -0.00695 0.01305 132 2S 0.00289 0.01730 0.00529 -0.00146 0.00776 96 97 98 99 100 96 4YY 0.00331 97 4ZZ -0.00066 0.00191 98 4XY -0.00105 0.00039 0.00672 99 4XZ 0.00007 0.00006 -0.00111 0.00132 100 4YZ 0.00025 -0.00056 0.00025 -0.00036 0.00313 101 12 O 1S -0.01242 0.00381 -0.00456 0.00094 0.00392 102 2S 0.02316 -0.00872 0.00864 -0.00178 -0.00765 103 2PX -0.01573 0.00457 0.05004 -0.00994 0.00496 104 2PY 0.00010 0.01149 -0.01983 0.00461 0.01106 105 2PZ 0.01337 -0.01540 0.00433 0.00238 0.03452 106 3S 0.02814 -0.00373 0.00758 -0.00155 -0.00785 107 3PX -0.01090 0.00232 0.03522 -0.00706 0.00328 108 3PY 0.00088 0.00464 -0.01163 0.00259 0.00675 109 3PZ 0.00911 -0.01005 0.00243 0.00075 0.02421 110 4XX -0.00049 0.00034 -0.00085 0.00017 0.00022 111 4YY -0.00047 -0.00092 0.00087 -0.00029 -0.00087 112 4ZZ -0.00009 -0.00001 -0.00031 0.00018 0.00081 113 4XY 0.00044 -0.00025 -0.00146 0.00030 -0.00027 114 4XZ -0.00025 0.00021 0.00030 -0.00004 -0.00039 115 4YZ -0.00069 0.00098 -0.00034 -0.00025 -0.00174 116 13 O 1S -0.00397 0.00272 0.01092 -0.00216 0.00161 117 2S 0.00901 -0.00581 -0.02378 0.00478 -0.00346 118 2PX -0.01409 0.00995 0.02531 -0.00495 0.00550 119 2PY -0.01946 -0.00592 -0.02375 0.00941 -0.00368 120 2PZ -0.00743 0.01217 0.00941 0.02173 -0.02957 121 3S 0.01958 -0.00452 -0.03777 0.00738 -0.00609 122 3PX -0.00757 0.00479 0.01490 -0.00280 0.00298 123 3PY -0.01166 -0.00329 -0.01780 0.00681 -0.00348 124 3PZ -0.00655 0.00924 0.00694 0.01541 -0.02295 125 4XX -0.00065 0.00010 0.00109 -0.00020 0.00019 126 4YY -0.00126 -0.00059 -0.00038 0.00052 -0.00025 127 4ZZ 0.00014 0.00011 0.00079 -0.00058 0.00048 128 4XY -0.00087 0.00081 0.00073 -0.00014 0.00035 129 4XZ 0.00009 -0.00007 -0.00014 0.00009 -0.00033 130 4YZ -0.00010 0.00060 0.00056 0.00108 -0.00100 131 14 H 1S -0.01035 0.00171 0.00321 -0.00075 0.00293 132 2S -0.00814 0.00226 0.01252 -0.00261 0.00244 101 102 103 104 105 101 12 O 1S 2.07862 102 2S -0.18125 0.50042 103 2PX -0.00686 0.01380 0.79124 104 2PY -0.04175 0.08141 -0.03591 0.60702 105 2PZ 0.00829 -0.01598 0.00623 -0.00278 0.59293 106 3S -0.24457 0.59112 0.03194 0.26991 -0.05368 107 3PX -0.00591 0.01077 0.52877 -0.04402 0.00835 108 3PY -0.03483 0.06500 -0.03558 0.32529 0.01399 109 3PZ 0.00705 -0.01296 0.00698 0.01340 0.39080 110 4XX -0.01173 -0.01056 -0.00909 0.00532 -0.00097 111 4YY -0.01029 -0.01100 0.00242 -0.04288 -0.00354 112 4ZZ -0.01311 -0.00760 0.00097 0.00512 0.01121 113 4XY 0.00034 -0.00035 -0.03392 -0.00237 -0.00087 114 4XZ -0.00008 0.00010 0.00670 -0.00087 -0.00670 115 4YZ -0.00068 0.00081 -0.00032 0.00392 -0.03445 116 13 O 1S -0.00055 0.00099 0.02575 -0.00732 0.00163 117 2S 0.00021 0.00199 -0.04990 0.02407 -0.00408 118 2PX 0.00140 -0.00396 0.03490 -0.02754 0.00461 119 2PY 0.01693 -0.03402 -0.11441 0.09355 -0.05212 120 2PZ -0.00344 0.00625 0.02288 -0.05060 -0.15393 121 3S -0.00036 0.00113 -0.21750 0.02229 -0.00890 122 3PX 0.00390 -0.00689 0.02259 -0.02779 0.00734 123 3PY 0.01004 -0.01869 -0.12794 0.06291 -0.04427 124 3PZ -0.00202 0.00326 0.02587 -0.04210 -0.14321 125 4XX -0.00037 0.00083 0.00805 0.00416 -0.00063 126 4YY -0.00037 0.00103 0.00262 -0.00261 0.00049 127 4ZZ -0.00079 0.00173 0.00616 0.00124 0.00060 128 4XY 0.00074 -0.00154 -0.00121 0.00553 -0.00189 129 4XZ -0.00016 0.00034 0.00027 -0.00206 -0.00449 130 4YZ -0.00011 0.00014 0.00097 0.00075 -0.00081 131 14 H 1S 0.00407 -0.00867 0.00224 0.02749 -0.00522 132 2S -0.00327 0.00580 0.09497 0.01684 -0.00397 106 107 108 109 110 106 3S 0.76922 107 3PX 0.01777 0.35601 108 3PY 0.16214 -0.03455 0.17786 109 3PZ -0.03285 0.00697 0.01723 0.26000 110 4XX -0.01086 -0.00629 0.00269 -0.00046 0.00055 111 4YY -0.02578 0.00292 -0.02291 -0.00330 -0.00014 112 4ZZ -0.00766 0.00034 0.00272 0.00749 0.00032 113 4XY -0.00183 -0.02202 -0.00068 -0.00079 0.00036 114 4XZ 0.00041 0.00434 -0.00077 -0.00444 -0.00007 115 4YZ 0.00430 -0.00060 0.00117 -0.02227 0.00011 116 13 O 1S -0.00924 0.01671 -0.00046 0.00037 0.00020 117 2S 0.01950 -0.03067 0.00680 -0.00113 0.00002 118 2PX -0.02411 0.03559 -0.01045 0.00134 0.00275 119 2PY -0.10501 -0.09215 0.07788 -0.04452 0.00460 120 2PZ 0.02424 0.01696 -0.04446 -0.13557 -0.00118 121 3S 0.03259 -0.14365 0.00253 -0.00406 0.00131 122 3PX -0.02003 0.02272 -0.01337 0.00380 0.00126 123 3PY -0.06374 -0.09553 0.05237 -0.03638 0.00356 124 3PZ 0.01488 0.01824 -0.03554 -0.11871 -0.00089 125 4XX 0.00295 0.00630 0.00181 -0.00022 0.00000 126 4YY -0.00566 0.00101 0.00053 -0.00072 0.00002 127 4ZZ 0.00334 0.00413 0.00053 0.00112 -0.00010 128 4XY -0.00124 -0.00062 0.00327 -0.00116 0.00033 129 4XZ 0.00027 0.00012 -0.00127 -0.00293 -0.00007 130 4YZ 0.00238 0.00076 -0.00055 -0.00209 -0.00005 131 14 H 1S -0.02836 0.00451 0.02246 -0.00414 0.00232 132 2S 0.00476 0.06685 0.01055 -0.00240 0.00000 111 112 113 114 115 111 4YY 0.00338 112 4ZZ -0.00022 0.00054 113 4XY 0.00013 -0.00015 0.00167 114 4XZ 0.00011 -0.00011 -0.00031 0.00015 115 4YZ -0.00006 -0.00062 0.00002 0.00038 0.00209 116 13 O 1S -0.00011 -0.00012 -0.00011 0.00001 -0.00003 117 2S -0.00027 0.00093 -0.00014 0.00002 0.00028 118 2PX -0.00152 -0.00093 0.00305 -0.00060 0.00014 119 2PY 0.00109 0.00183 0.00084 0.00041 0.00097 120 2PZ 0.00090 -0.00190 0.00058 0.00287 0.00350 121 3S -0.00150 0.00078 0.00613 -0.00114 0.00089 122 3PX 0.00006 -0.00056 0.00180 -0.00038 -0.00029 123 3PY 0.00032 0.00084 0.00300 -0.00009 0.00120 124 3PZ 0.00145 -0.00199 0.00001 0.00254 0.00441 125 4XX -0.00034 -0.00003 -0.00007 0.00001 0.00006 126 4YY 0.00059 0.00007 -0.00031 0.00008 -0.00024 127 4ZZ -0.00017 -0.00005 -0.00021 0.00001 0.00010 128 4XY -0.00054 0.00003 0.00017 -0.00002 0.00019 129 4XZ 0.00021 -0.00011 -0.00002 0.00007 0.00025 130 4YZ -0.00029 0.00006 0.00004 0.00005 -0.00019 131 14 H 1S -0.00127 0.00029 0.00081 -0.00018 0.00034 132 2S -0.00141 -0.00019 -0.00253 0.00050 0.00031 116 117 118 119 120 116 13 O 1S 2.07527 117 2S -0.17909 0.50989 118 2PX 0.00624 -0.00797 0.55376 119 2PY 0.03810 -0.07605 0.01949 0.70315 120 2PZ -0.00803 0.01608 -0.00231 0.01506 0.77226 121 3S -0.24030 0.58624 -0.07254 -0.20025 0.04149 122 3PX 0.00283 -0.00828 0.28946 -0.00224 0.00199 123 3PY 0.02841 -0.05859 0.01606 0.45579 0.02145 124 3PZ -0.00590 0.01221 -0.00098 0.02225 0.55758 125 4XX -0.02161 0.01186 0.01781 -0.00449 0.00093 126 4YY -0.01226 -0.00908 0.00346 0.04426 0.00427 127 4ZZ -0.01230 -0.00906 -0.00043 -0.00889 -0.01171 128 4XY -0.00166 0.00384 0.03403 0.00647 -0.00114 129 4XZ 0.00043 -0.00097 -0.00724 -0.00107 0.00182 130 4YZ 0.00002 -0.00005 -0.00094 -0.00488 0.03700 131 14 H 1S -0.03171 0.07549 0.27375 0.16091 -0.03551 132 2S 0.01620 -0.03787 0.14833 0.04698 -0.01149 121 122 123 124 125 121 3S 0.75779 122 3PX -0.04447 0.15272 123 3PY -0.12602 -0.00003 0.30018 124 3PZ 0.02600 0.00158 0.02238 0.40490 125 4XX 0.00824 0.00974 -0.00369 0.00080 0.00156 126 4YY -0.01962 0.00128 0.02809 0.00377 -0.00016 127 4ZZ -0.00973 -0.00005 -0.00600 -0.00845 0.00000 128 4XY 0.00073 0.01739 0.00450 -0.00067 0.00109 129 4XZ -0.00030 -0.00370 -0.00067 0.00160 -0.00024 130 4YZ 0.00232 -0.00025 -0.00257 0.02620 0.00004 131 14 H 1S 0.01921 0.13976 0.10171 -0.02209 0.01088 132 2S -0.09559 0.07855 0.02493 -0.00609 0.00622 126 127 128 129 130 126 4YY 0.00326 127 4ZZ -0.00039 0.00064 128 4XY 0.00038 -0.00014 0.00231 129 4XZ -0.00008 0.00003 -0.00048 0.00017 130 4YZ -0.00017 -0.00048 -0.00014 0.00004 0.00192 131 14 H 1S 0.01038 -0.00321 0.01887 -0.00407 -0.00358 132 2S 0.00450 0.00065 0.00870 -0.00187 -0.00107 131 132 131 14 H 1S 0.19023 132 2S 0.08214 0.06070 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21074 2 2S 0.09734 0.12195 3 2 C 1S -0.00171 -0.00047 2.05128 4 2S 0.02776 0.00925 -0.01151 0.30314 5 2PX 0.00013 0.00012 0.00000 0.00000 0.38051 6 2PY 0.03114 0.01776 0.00000 0.00000 0.00000 7 2PZ 0.06690 0.03820 0.00000 0.00000 0.00000 8 3S 0.03533 0.00153 -0.03723 0.24449 0.00000 9 3PX 0.00012 0.00027 0.00000 0.00000 0.09165 10 3PY 0.01875 0.01770 0.00000 0.00000 0.00000 11 3PZ 0.04738 0.04171 0.00000 0.00000 0.00000 12 4XX -0.00101 -0.00221 -0.00119 -0.00451 0.00000 13 4YY 0.00011 0.00049 -0.00135 -0.00194 0.00000 14 4ZZ 0.00306 0.00275 -0.00147 0.00062 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00354 0.00074 0.00000 0.00000 0.00000 18 3 H 1S -0.00033 -0.00536 -0.00169 0.02752 0.00152 19 2S -0.00547 -0.01391 -0.00037 0.00861 0.00079 20 4 C 1S 0.00000 0.00011 0.00000 -0.00018 -0.00067 21 2S -0.00012 -0.00196 -0.00018 0.00462 0.01314 22 2PX -0.00013 -0.00123 -0.00067 0.01314 0.01665 23 2PY -0.00026 -0.00383 -0.00062 0.01280 0.02795 24 2PZ -0.00011 -0.00155 0.00000 0.00000 0.00000 25 3S -0.00179 -0.00577 0.00019 0.00465 0.01662 26 3PX -0.00123 -0.00161 -0.00020 0.00496 0.00233 27 3PY -0.00201 -0.00704 -0.00071 0.01129 0.01555 28 3PZ -0.00123 -0.00387 0.00000 0.00000 0.00000 29 4XX -0.00001 -0.00021 -0.00002 0.00050 -0.00068 30 4YY 0.00003 0.00026 -0.00002 0.00040 0.00102 31 4ZZ 0.00000 0.00013 0.00000 -0.00025 -0.00030 32 4XY 0.00001 -0.00002 -0.00008 0.00146 0.00117 33 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 34 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 35 5 H 1S -0.00001 -0.00055 0.00000 -0.00012 -0.00013 36 2S -0.00055 -0.00271 0.00011 -0.00196 -0.00123 37 6 H 1S 0.00000 0.00032 0.00000 -0.00012 -0.00011 38 2S 0.00035 0.00355 0.00012 -0.00207 -0.00075 39 7 C 1S 0.00000 0.00018 0.00000 -0.00023 -0.00138 40 2S -0.00017 -0.00323 -0.00024 0.00645 0.02894 41 2PX -0.00031 -0.00309 -0.00101 0.01925 0.05083 42 2PY -0.00019 -0.00234 -0.00022 0.00390 0.01591 43 2PZ 0.00007 -0.00056 -0.00001 0.00014 0.00053 44 3S -0.00248 -0.00775 0.00023 0.00361 0.02980 45 3PX -0.00119 0.00002 0.00117 -0.00187 0.00582 46 3PY 0.00032 0.00065 -0.00018 0.00198 0.00689 47 3PZ -0.00026 -0.00179 -0.00001 0.00007 0.00022 48 4XX -0.00001 -0.00042 -0.00011 0.00201 0.00048 49 4YY 0.00002 0.00035 0.00001 -0.00047 -0.00159 50 4ZZ 0.00001 0.00020 0.00000 -0.00010 -0.00015 51 4XY 0.00003 -0.00004 -0.00009 0.00140 0.00338 52 4XZ 0.00005 0.00013 0.00000 0.00005 0.00011 53 4YZ 0.00004 0.00023 0.00000 -0.00001 -0.00004 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00003 0.00000 -0.00001 -0.00003 56 2PX 0.00000 0.00012 0.00000 -0.00004 -0.00013 57 2PY 0.00000 0.00015 0.00000 -0.00002 -0.00007 58 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 59 3S 0.00001 0.00022 0.00000 -0.00003 -0.00006 60 3PX 0.00004 0.00105 0.00006 -0.00161 -0.00247 61 3PY 0.00004 0.00111 0.00001 -0.00039 -0.00076 62 3PZ -0.00003 -0.00101 0.00000 0.00000 -0.00003 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00002 65 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00001 0.00000 0.00000 0.00002 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 0.00016 0.00000 -0.00002 -0.00014 71 2PX 0.00000 0.00001 0.00000 -0.00008 -0.00039 72 2PY 0.00000 0.00002 0.00000 0.00000 -0.00002 73 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 74 3S -0.00008 0.00212 0.00005 -0.00142 -0.00601 75 3PX -0.00022 0.00011 0.00010 -0.00218 -0.00605 76 3PY -0.00001 0.00003 0.00000 -0.00010 -0.00044 77 3PZ -0.00019 0.00074 0.00000 0.00000 -0.00002 78 4XX 0.00000 -0.00008 0.00000 0.00005 0.00033 79 4YY 0.00000 -0.00002 0.00000 0.00000 -0.00001 80 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00031 -0.00001 0.00020 0.00092 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 -0.00004 -0.00019 88 2PX -0.00001 -0.00025 0.00000 -0.00016 -0.00050 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 90 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 3S -0.00004 -0.00033 0.00004 -0.00101 -0.00224 92 3PX -0.00038 -0.00081 0.00012 -0.00223 -0.00290 93 3PY 0.00000 -0.00004 -0.00002 0.00026 0.00070 94 3PZ -0.00007 0.00020 0.00000 -0.00002 -0.00004 95 4XX 0.00000 -0.00003 0.00000 0.00002 0.00011 96 4YY 0.00000 0.00003 0.00000 0.00000 -0.00001 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00009 0.00000 0.00000 -0.00001 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 106 3S -0.00001 0.00017 0.00000 -0.00006 -0.00021 107 3PX -0.00003 0.00076 0.00001 -0.00035 -0.00073 108 3PY 0.00000 -0.00002 0.00000 -0.00001 -0.00004 109 3PZ 0.00000 0.00042 0.00000 -0.00001 -0.00003 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00001 0.00000 0.00000 0.00001 122 3PX 0.00000 0.00000 0.00000 0.00001 0.00003 123 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 -0.00001 6 7 8 9 10 6 2PY 0.40582 7 2PZ 0.00000 0.41734 8 3S 0.00000 0.00000 0.41124 9 3PX 0.00000 0.00000 0.00000 0.10141 10 3PY 0.10401 0.00000 0.00000 0.00000 0.09270 11 3PZ 0.00000 0.12185 0.00000 0.00000 0.00000 12 4XX 0.00000 0.00000 -0.00329 0.00000 0.00000 13 4YY 0.00000 0.00000 -0.00242 0.00000 0.00000 14 4ZZ 0.00000 0.00000 0.00114 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 H 1S 0.03865 0.05763 0.03724 0.00074 0.02472 19 2S 0.02071 0.03171 0.00426 0.00112 0.02179 20 4 C 1S -0.00062 0.00000 0.00019 -0.00020 -0.00071 21 2S 0.01280 0.00000 0.00465 0.00496 0.01129 22 2PX 0.02795 0.00000 0.01662 0.00233 0.01555 23 2PY 0.01257 0.00000 0.01270 0.01418 0.00036 24 2PZ 0.00000 0.00050 0.00000 0.00000 0.00000 25 3S 0.01270 0.00000 -0.00162 -0.00775 0.01070 26 3PX 0.01418 0.00000 -0.00775 -0.00727 0.00592 27 3PY 0.00036 0.00000 0.01070 0.00592 -0.00509 28 3PZ 0.00000 -0.00206 0.00000 0.00000 0.00000 29 4XX 0.00129 0.00000 0.00074 -0.00059 0.00112 30 4YY -0.00057 0.00000 0.00057 0.00113 -0.00069 31 4ZZ -0.00035 0.00000 -0.00081 -0.00057 -0.00071 32 4XY 0.00063 0.00000 0.00090 0.00006 0.00002 33 4XZ 0.00000 0.00059 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00074 0.00000 0.00000 0.00000 35 5 H 1S -0.00026 -0.00011 -0.00179 -0.00123 -0.00201 36 2S -0.00383 -0.00155 -0.00577 -0.00161 -0.00704 37 6 H 1S -0.00027 -0.00010 -0.00126 -0.00111 -0.00245 38 2S -0.00464 -0.00155 -0.00617 0.00001 -0.00994 39 7 C 1S -0.00030 -0.00001 -0.00023 -0.00080 -0.00074 40 2S 0.00654 0.00017 0.00963 0.01614 0.00910 41 2PX 0.01655 0.00043 0.01633 0.01401 0.00797 42 2PY -0.00056 0.00016 0.00964 0.01346 -0.00313 43 2PZ 0.00019 0.00330 0.00034 0.00038 0.00005 44 3S 0.00689 0.00020 -0.00468 0.01398 0.00819 45 3PX 0.00371 -0.00005 -0.03734 -0.00095 -0.00222 46 3PY 0.00014 -0.00001 -0.00092 0.00274 0.00034 47 3PZ 0.00001 0.00112 -0.00004 0.00002 -0.00005 48 4XX 0.00161 0.00004 0.00571 0.00176 0.00145 49 4YY -0.00013 0.00000 -0.00335 -0.00273 -0.00101 50 4ZZ -0.00005 0.00001 0.00018 0.00053 0.00000 51 4XY 0.00000 0.00003 0.00160 0.00068 -0.00043 52 4XZ 0.00004 0.00121 0.00005 0.00002 0.00002 53 4YZ 0.00000 0.00037 -0.00002 -0.00002 0.00000 54 8 O 1S 0.00000 0.00000 0.00002 0.00000 0.00005 55 2S -0.00003 0.00000 -0.00052 -0.00056 -0.00078 56 2PX -0.00014 0.00000 -0.00499 -0.00343 -0.00455 57 2PY -0.00005 -0.00001 -0.00104 -0.00228 0.00021 58 2PZ -0.00001 -0.00001 -0.00006 -0.00010 -0.00022 59 3S -0.00094 -0.00005 -0.00057 0.00180 -0.00399 60 3PX -0.00339 -0.00009 -0.02279 -0.00874 -0.01620 61 3PY -0.00069 -0.00014 -0.00318 -0.00482 0.00052 62 3PZ -0.00013 -0.00044 -0.00022 -0.00019 -0.00077 63 4XX 0.00001 0.00000 -0.00005 -0.00004 -0.00004 64 4YY 0.00000 0.00000 -0.00015 -0.00036 0.00016 65 4ZZ 0.00000 0.00000 0.00002 0.00002 -0.00005 66 4XY 0.00000 0.00000 -0.00032 -0.00016 -0.00014 67 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 68 4YZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 69 9 O 1S 0.00000 0.00000 0.00016 0.00012 -0.00002 70 2S 0.00000 0.00000 -0.00251 -0.00168 0.00029 71 2PX 0.00001 0.00000 -0.00356 -0.00436 0.00031 72 2PY -0.00001 0.00000 0.00028 -0.00027 0.00013 73 2PZ 0.00000 -0.00002 0.00000 -0.00001 0.00001 74 3S 0.00006 0.00000 -0.02165 -0.01925 0.00165 75 3PX 0.00009 0.00001 -0.01320 -0.01137 0.00073 76 3PY -0.00024 0.00000 0.00073 -0.00141 0.00001 77 3PZ 0.00000 -0.00061 -0.00004 -0.00006 0.00002 78 4XX -0.00001 0.00000 0.00062 0.00149 -0.00007 79 4YY 0.00000 0.00000 0.00030 -0.00009 -0.00001 80 4ZZ 0.00000 0.00000 0.00008 0.00015 -0.00001 81 4XY 0.00000 0.00000 -0.00006 -0.00005 0.00000 82 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00032 0.00053 0.00001 85 2S 0.00001 0.00000 0.00363 0.00527 0.00016 86 11 C 1S 0.00000 0.00000 0.00007 0.00028 0.00001 87 2S -0.00001 0.00000 -0.00147 -0.00476 -0.00020 88 2PX -0.00002 0.00000 -0.00263 0.00008 -0.00020 89 2PY -0.00001 0.00000 0.00008 0.00055 0.00012 90 2PZ 0.00000 -0.00002 -0.00002 0.00005 -0.00001 91 3S -0.00010 -0.00002 -0.00722 -0.00514 -0.00069 92 3PX 0.00016 -0.00001 -0.00868 0.00706 -0.00011 93 3PY -0.00009 0.00001 0.00079 0.00063 -0.00034 94 3PZ 0.00000 -0.00016 -0.00010 0.00009 -0.00002 95 4XX 0.00001 0.00000 0.00007 0.00013 0.00005 96 4YY 0.00000 0.00000 0.00002 0.00025 -0.00001 97 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00001 98 4XY 0.00000 0.00000 0.00000 0.00024 -0.00007 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00001 -0.00003 0.00000 102 2S 0.00000 0.00000 -0.00016 0.00050 -0.00001 103 2PX 0.00000 0.00000 -0.00080 0.00268 0.00005 104 2PY 0.00000 0.00000 0.00006 -0.00040 -0.00002 105 2PZ 0.00000 0.00000 0.00001 0.00007 0.00002 106 3S -0.00002 -0.00001 -0.00128 0.00278 -0.00018 107 3PX -0.00006 -0.00004 -0.00482 0.01118 0.00019 108 3PY -0.00001 0.00000 0.00037 -0.00165 -0.00008 109 3PZ 0.00000 -0.00002 0.00005 0.00031 0.00011 110 4XX 0.00000 0.00000 0.00000 0.00011 0.00001 111 4YY 0.00000 0.00000 0.00002 -0.00014 0.00000 112 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00007 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00002 0.00003 0.00002 118 2PX 0.00000 0.00000 0.00003 0.00005 0.00002 119 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00033 0.00100 0.00023 122 3PX 0.00001 0.00000 0.00035 0.00060 0.00023 123 3PY 0.00000 0.00000 -0.00027 -0.00006 -0.00001 124 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 125 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 126 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 -0.00005 -0.00024 -0.00002 11 12 13 14 15 11 3PZ 0.11327 12 4XX 0.00000 0.00152 13 4YY 0.00000 -0.00010 0.00060 14 4ZZ 0.00000 -0.00025 0.00012 0.00110 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 H 1S 0.04321 -0.00102 0.00051 0.00226 0.00006 19 2S 0.03597 -0.00200 0.00098 0.00199 0.00001 20 4 C 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00008 21 2S 0.00000 0.00050 0.00040 -0.00025 0.00146 22 2PX 0.00000 -0.00068 0.00102 -0.00030 0.00117 23 2PY 0.00000 0.00129 -0.00057 -0.00035 0.00063 24 2PZ -0.00206 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00074 0.00057 -0.00081 0.00090 26 3PX 0.00000 -0.00059 0.00113 -0.00057 0.00006 27 3PY 0.00000 0.00112 -0.00069 -0.00071 0.00002 28 3PZ -0.00679 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00007 -0.00012 -0.00002 -0.00008 30 4YY 0.00000 -0.00012 0.00002 0.00002 0.00002 31 4ZZ 0.00000 -0.00002 0.00002 0.00001 0.00000 32 4XY 0.00000 -0.00008 0.00002 0.00000 0.00007 33 4XZ 0.00041 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00056 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00123 -0.00001 0.00003 0.00000 0.00001 36 2S -0.00387 -0.00021 0.00026 0.00013 -0.00002 37 6 H 1S -0.00119 -0.00001 0.00004 0.00000 0.00002 38 2S -0.00366 -0.00029 0.00030 0.00020 0.00001 39 7 C 1S 0.00000 -0.00010 0.00000 0.00000 -0.00006 40 2S 0.00006 0.00233 -0.00024 -0.00032 0.00114 41 2PX 0.00023 0.00139 -0.00064 -0.00060 0.00167 42 2PY 0.00003 0.00126 -0.00007 -0.00014 0.00000 43 2PZ 0.00360 0.00004 -0.00001 0.00000 0.00002 44 3S 0.00005 0.00250 -0.00063 -0.00111 0.00049 45 3PX -0.00005 0.00086 0.00004 -0.00063 0.00018 46 3PY -0.00002 0.00031 -0.00009 -0.00006 -0.00015 47 3PZ -0.00049 0.00001 0.00001 -0.00001 0.00001 48 4XX 0.00001 0.00003 -0.00007 -0.00003 -0.00008 49 4YY 0.00000 -0.00010 0.00001 0.00002 0.00000 50 4ZZ -0.00001 -0.00004 0.00000 0.00001 -0.00002 51 4XY 0.00001 -0.00007 0.00000 0.00000 0.00001 52 4XZ 0.00095 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00014 0.00000 0.00000 0.00000 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00003 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00001 0.00000 0.00001 57 2PY -0.00006 0.00000 0.00000 0.00000 0.00001 58 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 59 3S 0.00003 0.00000 0.00000 0.00002 -0.00001 60 3PX 0.00004 -0.00008 0.00024 0.00006 0.00011 61 3PY -0.00024 -0.00006 0.00010 0.00003 0.00008 62 3PZ -0.00090 0.00000 0.00002 0.00000 0.00002 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 67 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00112 0.00000 0.00000 0.00000 0.00000 74 3S -0.00002 0.00000 0.00006 0.00002 0.00004 75 3PX 0.00002 0.00034 0.00001 -0.00002 0.00006 76 3PY -0.00001 0.00003 0.00000 0.00000 0.00002 77 3PZ -0.00547 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00003 0.00000 0.00000 0.00000 88 2PX -0.00002 0.00013 -0.00001 0.00000 0.00000 89 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 90 2PZ -0.00043 0.00000 0.00000 0.00000 0.00000 91 3S -0.00004 0.00031 -0.00008 -0.00002 -0.00003 92 3PX -0.00010 0.00049 -0.00010 -0.00010 -0.00004 93 3PY 0.00001 -0.00004 0.00000 0.00000 -0.00003 94 3PZ -0.00093 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 0.00000 103 2PX -0.00011 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 106 3S -0.00015 0.00001 0.00000 0.00000 0.00000 107 3PX -0.00050 0.00002 0.00002 -0.00001 0.00003 108 3PY 0.00005 -0.00001 0.00000 0.00000 0.00000 109 3PZ -0.00043 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 16 17 18 19 20 16 4XZ 0.00030 17 4YZ 0.00000 0.00175 18 3 H 1S 0.00003 0.00379 0.20902 19 2S 0.00000 0.00075 0.09223 0.11414 20 4 C 1S 0.00000 0.00000 0.00000 0.00012 2.05128 21 2S 0.00000 0.00000 -0.00012 -0.00207 -0.01151 22 2PX 0.00000 0.00000 -0.00011 -0.00075 0.00000 23 2PY 0.00000 0.00000 -0.00027 -0.00464 0.00000 24 2PZ 0.00059 0.00074 -0.00010 -0.00155 0.00000 25 3S 0.00000 0.00000 -0.00126 -0.00617 -0.03723 26 3PX 0.00000 0.00000 -0.00111 0.00001 0.00000 27 3PY 0.00000 0.00000 -0.00245 -0.00994 0.00000 28 3PZ 0.00041 0.00056 -0.00119 -0.00365 0.00000 29 4XX 0.00000 0.00000 -0.00001 -0.00029 -0.00119 30 4YY 0.00000 0.00000 0.00004 0.00030 -0.00135 31 4ZZ 0.00000 0.00000 0.00000 0.00020 -0.00147 32 4XY 0.00000 0.00000 0.00002 0.00001 0.00000 33 4XZ 0.00000 -0.00005 0.00001 0.00005 0.00000 34 4YZ -0.00005 -0.00009 0.00004 0.00020 0.00000 35 5 H 1S 0.00002 0.00004 0.00000 0.00035 -0.00171 36 2S 0.00005 0.00022 0.00032 0.00355 -0.00047 37 6 H 1S 0.00001 0.00004 0.00000 -0.00029 -0.00169 38 2S 0.00005 0.00020 -0.00029 -0.00160 -0.00037 39 7 C 1S 0.00000 0.00000 0.00000 0.00016 0.00000 40 2S 0.00004 0.00000 -0.00018 -0.00280 0.00000 41 2PX 0.00005 0.00001 -0.00034 -0.00331 0.00000 42 2PY 0.00002 0.00000 -0.00013 -0.00179 0.00000 43 2PZ 0.00065 0.00006 0.00010 0.00021 0.00000 44 3S 0.00002 0.00000 -0.00228 -0.00534 0.00004 45 3PX 0.00001 0.00001 -0.00217 -0.00228 0.00012 46 3PY 0.00001 0.00000 -0.00024 -0.00074 -0.00002 47 3PZ 0.00042 0.00010 -0.00025 -0.00125 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00024 0.00000 49 4YY 0.00000 0.00000 0.00004 0.00056 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00012 0.00000 51 4XY 0.00000 0.00000 0.00004 0.00001 0.00000 52 4XZ -0.00004 -0.00007 0.00004 0.00014 0.00000 53 4YZ -0.00002 0.00000 0.00002 0.00012 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00002 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 59 3S 0.00000 0.00000 0.00001 0.00003 0.00000 60 3PX 0.00000 0.00001 0.00004 0.00075 0.00001 61 3PY 0.00001 0.00002 -0.00001 0.00002 0.00000 62 3PZ 0.00004 0.00008 -0.00003 -0.00051 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 0.00000 0.00000 0.00014 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3S 0.00000 0.00000 -0.00002 0.00113 0.00000 75 3PX 0.00000 0.00000 -0.00012 0.00024 0.00000 76 3PY 0.00000 0.00000 -0.00002 0.00003 0.00000 77 3PZ 0.00008 -0.00001 -0.00016 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 85 2S 0.00000 0.00000 -0.00001 -0.00029 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00057 -0.00024 88 2PX 0.00000 0.00000 -0.00002 -0.00068 -0.00101 89 2PY 0.00000 0.00000 0.00000 -0.00007 -0.00022 90 2PZ 0.00000 0.00000 0.00000 0.00008 -0.00001 91 3S 0.00000 0.00000 -0.00028 -0.00195 0.00023 92 3PX 0.00000 0.00000 -0.00057 0.00054 0.00117 93 3PY 0.00000 0.00000 0.00022 0.00051 -0.00018 94 3PZ 0.00002 0.00000 0.00001 0.00047 -0.00001 95 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00011 96 4YY 0.00000 0.00000 0.00000 0.00004 0.00001 97 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00006 -0.00009 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 2S 0.00000 0.00000 0.00000 0.00017 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00083 0.00000 104 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 106 3S 0.00000 0.00000 -0.00007 0.00107 0.00000 107 3PX 0.00000 0.00000 -0.00017 0.00460 0.00006 108 3PY 0.00000 0.00000 0.00000 -0.00002 0.00001 109 3PZ 0.00000 0.00000 0.00000 0.00067 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 111 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 112 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00003 0.00005 122 3PX 0.00000 0.00000 0.00000 0.00005 0.00010 123 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 -0.00001 -0.00001 21 22 23 24 25 21 2S 0.30314 22 2PX 0.00000 0.38051 23 2PY 0.00000 0.00000 0.40582 24 2PZ 0.00000 0.00000 0.00000 0.41734 25 3S 0.24449 0.00000 0.00000 0.00000 0.41124 26 3PX 0.00000 0.09165 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.10401 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.12185 0.00000 29 4XX -0.00451 0.00000 0.00000 0.00000 -0.00329 30 4YY -0.00194 0.00000 0.00000 0.00000 -0.00242 31 4ZZ 0.00062 0.00000 0.00000 0.00000 0.00114 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.02776 0.00013 0.03115 0.06688 0.03533 36 2S 0.00925 0.00012 0.01777 0.03819 0.00153 37 6 H 1S 0.02752 0.00152 0.03863 0.05765 0.03724 38 2S 0.00862 0.00079 0.02071 0.03172 0.00426 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 40 2S -0.00004 -0.00019 -0.00001 0.00000 -0.00147 41 2PX -0.00016 -0.00050 -0.00002 0.00000 -0.00263 42 2PY 0.00000 0.00004 -0.00001 0.00000 0.00008 43 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 44 3S -0.00101 -0.00224 -0.00010 -0.00002 -0.00722 45 3PX -0.00223 -0.00290 0.00016 -0.00001 -0.00868 46 3PY 0.00026 0.00070 -0.00009 0.00001 0.00079 47 3PZ -0.00002 -0.00004 0.00000 -0.00016 -0.00010 48 4XX 0.00002 0.00011 0.00001 0.00000 0.00007 49 4YY 0.00000 -0.00001 0.00000 0.00000 0.00002 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 55 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 56 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00080 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 59 3S -0.00006 -0.00021 -0.00002 -0.00001 -0.00128 60 3PX -0.00035 -0.00073 -0.00006 -0.00004 -0.00482 61 3PY -0.00001 -0.00004 -0.00001 0.00000 0.00037 62 3PZ -0.00001 -0.00003 0.00000 -0.00002 0.00005 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00002 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00001 0.00000 0.00000 0.00033 75 3PX 0.00001 0.00003 0.00001 0.00000 0.00035 76 3PY 0.00000 0.00000 0.00000 0.00000 -0.00027 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 -0.00005 86 11 C 1S -0.00023 -0.00138 -0.00030 -0.00001 -0.00023 87 2S 0.00645 0.02894 0.00654 0.00017 0.00963 88 2PX 0.01925 0.05083 0.01655 0.00043 0.01633 89 2PY 0.00390 0.01591 -0.00056 0.00016 0.00964 90 2PZ 0.00014 0.00053 0.00019 0.00330 0.00034 91 3S 0.00361 0.02980 0.00689 0.00020 -0.00468 92 3PX -0.00187 0.00582 0.00371 -0.00005 -0.03734 93 3PY 0.00198 0.00689 0.00014 -0.00001 -0.00092 94 3PZ 0.00007 0.00022 0.00001 0.00112 -0.00004 95 4XX 0.00201 0.00048 0.00161 0.00004 0.00571 96 4YY -0.00047 -0.00159 -0.00013 0.00000 -0.00335 97 4ZZ -0.00010 -0.00015 -0.00005 0.00001 0.00018 98 4XY 0.00140 0.00338 0.00000 0.00003 0.00160 99 4XZ 0.00005 0.00011 0.00004 0.00121 0.00005 100 4YZ -0.00001 -0.00004 0.00000 0.00037 -0.00002 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00002 102 2S -0.00001 -0.00003 -0.00003 0.00000 -0.00052 103 2PX -0.00004 -0.00013 -0.00014 0.00000 -0.00499 104 2PY -0.00002 -0.00007 -0.00005 -0.00001 -0.00104 105 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00006 106 3S -0.00003 -0.00006 -0.00094 -0.00005 -0.00057 107 3PX -0.00161 -0.00247 -0.00339 -0.00009 -0.02279 108 3PY -0.00039 -0.00076 -0.00069 -0.00014 -0.00318 109 3PZ 0.00000 -0.00003 -0.00013 -0.00044 -0.00022 110 4XX 0.00000 0.00000 0.00001 0.00000 -0.00005 111 4YY -0.00001 -0.00002 0.00000 0.00000 -0.00015 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 113 4XY 0.00000 0.00002 0.00000 0.00000 -0.00032 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00016 117 2S -0.00002 -0.00014 0.00000 0.00000 -0.00251 118 2PX -0.00008 -0.00039 0.00001 0.00000 -0.00356 119 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00028 120 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 121 3S -0.00142 -0.00601 0.00006 0.00000 -0.02165 122 3PX -0.00218 -0.00605 0.00009 0.00001 -0.01320 123 3PY -0.00010 -0.00044 -0.00024 0.00000 0.00073 124 3PZ 0.00000 -0.00002 0.00000 -0.00061 -0.00004 125 4XX 0.00005 0.00033 -0.00001 0.00000 0.00062 126 4YY 0.00000 -0.00001 0.00000 0.00000 0.00030 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00008 128 4XY 0.00000 -0.00001 0.00000 0.00000 -0.00006 129 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00032 132 2S 0.00020 0.00092 0.00001 0.00000 0.00363 26 27 28 29 30 26 3PX 0.10141 27 3PY 0.00000 0.09270 28 3PZ 0.00000 0.00000 0.11327 29 4XX 0.00000 0.00000 0.00000 0.00152 30 4YY 0.00000 0.00000 0.00000 -0.00010 0.00060 31 4ZZ 0.00000 0.00000 0.00000 -0.00025 0.00012 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00012 0.01876 0.04736 -0.00101 0.00011 36 2S 0.00027 0.01771 0.04170 -0.00221 0.00049 37 6 H 1S 0.00074 0.02471 0.04322 -0.00102 0.00051 38 2S 0.00112 0.02178 0.03598 -0.00200 0.00098 39 7 C 1S 0.00028 0.00001 0.00000 0.00000 0.00000 40 2S -0.00476 -0.00020 0.00001 0.00003 0.00000 41 2PX 0.00008 -0.00020 -0.00002 0.00013 -0.00001 42 2PY 0.00055 0.00012 0.00001 -0.00001 0.00000 43 2PZ 0.00005 -0.00001 -0.00043 0.00000 0.00000 44 3S -0.00514 -0.00069 -0.00004 0.00031 -0.00008 45 3PX 0.00706 -0.00011 -0.00010 0.00049 -0.00010 46 3PY 0.00063 -0.00034 0.00001 -0.00004 0.00000 47 3PZ 0.00009 -0.00002 -0.00093 0.00000 0.00000 48 4XX 0.00013 0.00005 0.00000 0.00000 0.00000 49 4YY 0.00025 -0.00001 0.00000 0.00000 0.00000 50 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 51 4XY 0.00024 -0.00007 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 55 2S 0.00050 -0.00001 -0.00003 0.00000 0.00000 56 2PX 0.00268 0.00005 -0.00011 0.00000 0.00000 57 2PY -0.00040 -0.00002 0.00001 0.00000 0.00000 58 2PZ 0.00007 0.00002 -0.00008 0.00000 0.00000 59 3S 0.00278 -0.00018 -0.00015 0.00001 0.00000 60 3PX 0.01118 0.00019 -0.00050 0.00002 0.00002 61 3PY -0.00165 -0.00008 0.00005 -0.00001 0.00000 62 3PZ 0.00031 0.00011 -0.00043 0.00000 0.00000 63 4XX 0.00011 0.00001 0.00000 0.00000 0.00000 64 4YY -0.00014 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00007 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00003 0.00002 0.00000 0.00000 0.00000 71 2PX 0.00005 0.00002 0.00000 0.00000 0.00000 72 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00100 0.00023 0.00000 0.00000 0.00000 75 3PX 0.00060 0.00023 0.00000 0.00000 0.00000 76 3PY -0.00006 -0.00001 0.00000 0.00000 0.00000 77 3PZ 0.00002 0.00000 0.00003 0.00000 0.00000 78 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00024 -0.00002 0.00000 0.00000 0.00000 86 11 C 1S -0.00080 -0.00074 0.00000 -0.00010 0.00000 87 2S 0.01614 0.00910 0.00006 0.00233 -0.00024 88 2PX 0.01401 0.00797 0.00023 0.00139 -0.00064 89 2PY 0.01346 -0.00313 0.00003 0.00126 -0.00007 90 2PZ 0.00038 0.00005 0.00361 0.00004 -0.00001 91 3S 0.01398 0.00819 0.00005 0.00250 -0.00063 92 3PX -0.00095 -0.00222 -0.00005 0.00086 0.00004 93 3PY 0.00274 0.00034 -0.00002 0.00031 -0.00009 94 3PZ 0.00002 -0.00005 -0.00049 0.00001 0.00001 95 4XX 0.00176 0.00145 0.00001 0.00003 -0.00007 96 4YY -0.00272 -0.00101 0.00000 -0.00010 0.00001 97 4ZZ 0.00053 0.00000 -0.00001 -0.00004 0.00000 98 4XY 0.00068 -0.00043 0.00001 -0.00007 0.00000 99 4XZ 0.00002 0.00002 0.00095 0.00000 0.00000 100 4YZ -0.00002 0.00000 0.00014 0.00000 0.00000 101 12 O 1S 0.00000 0.00005 0.00000 0.00000 0.00000 102 2S -0.00056 -0.00078 0.00003 0.00000 0.00000 103 2PX -0.00343 -0.00455 0.00002 0.00000 0.00001 104 2PY -0.00229 0.00021 -0.00006 0.00000 0.00000 105 2PZ -0.00010 -0.00022 -0.00015 0.00000 0.00000 106 3S 0.00180 -0.00399 0.00003 0.00000 0.00000 107 3PX -0.00874 -0.01620 0.00004 -0.00008 0.00024 108 3PY -0.00482 0.00052 -0.00024 -0.00006 0.00010 109 3PZ -0.00019 -0.00077 -0.00090 0.00000 0.00002 110 4XX -0.00004 -0.00004 0.00000 0.00000 0.00000 111 4YY -0.00036 0.00016 0.00000 0.00000 0.00000 112 4ZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 113 4XY -0.00016 -0.00014 0.00001 0.00000 0.00000 114 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00000 115 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 116 13 O 1S 0.00012 -0.00002 0.00000 0.00000 0.00000 117 2S -0.00168 0.00029 0.00000 0.00000 0.00000 118 2PX -0.00436 0.00031 0.00000 0.00002 0.00000 119 2PY -0.00027 0.00013 0.00000 0.00000 0.00000 120 2PZ -0.00001 0.00001 -0.00112 0.00000 0.00000 121 3S -0.01925 0.00165 -0.00002 0.00000 0.00006 122 3PX -0.01137 0.00073 0.00002 0.00034 0.00001 123 3PY -0.00141 0.00001 -0.00001 0.00003 0.00000 124 3PZ -0.00006 0.00002 -0.00547 0.00000 0.00000 125 4XX 0.00149 -0.00007 0.00000 0.00001 0.00000 126 4YY -0.00009 -0.00001 0.00000 0.00000 0.00000 127 4ZZ 0.00015 -0.00001 0.00000 0.00000 0.00000 128 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00006 0.00000 0.00000 130 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 131 14 H 1S 0.00053 0.00001 0.00000 0.00000 0.00000 132 2S 0.00527 0.00016 0.00000 0.00001 -0.00001 31 32 33 34 35 31 4ZZ 0.00110 32 4XY 0.00000 0.00088 33 4XZ 0.00000 0.00000 0.00030 34 4YZ 0.00000 0.00000 0.00000 0.00175 35 5 H 1S 0.00306 0.00000 -0.00002 0.00355 0.21074 36 2S 0.00275 0.00000 0.00000 0.00074 0.09734 37 6 H 1S 0.00226 0.00006 0.00003 0.00379 -0.00033 38 2S 0.00200 0.00001 0.00000 0.00075 -0.00547 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00002 -0.00003 0.00000 0.00000 -0.00004 45 3PX -0.00010 -0.00004 0.00000 0.00000 -0.00038 46 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00007 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PX -0.00001 0.00003 0.00000 0.00000 -0.00003 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 87 2S -0.00032 0.00114 0.00004 0.00000 -0.00017 88 2PX -0.00060 0.00167 0.00005 0.00001 -0.00031 89 2PY -0.00014 0.00000 0.00002 0.00000 -0.00019 90 2PZ 0.00000 0.00002 0.00065 0.00006 0.00007 91 3S -0.00111 0.00049 0.00002 0.00000 -0.00248 92 3PX -0.00063 0.00018 0.00001 0.00001 -0.00119 93 3PY -0.00006 -0.00015 0.00001 0.00000 0.00032 94 3PZ -0.00001 0.00001 0.00042 0.00010 -0.00026 95 4XX -0.00003 -0.00008 0.00000 0.00000 -0.00001 96 4YY 0.00002 0.00000 0.00000 0.00000 0.00002 97 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00001 98 4XY 0.00000 0.00001 0.00000 0.00000 0.00003 99 4XZ 0.00000 0.00000 -0.00004 -0.00007 0.00005 100 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00004 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00002 -0.00001 0.00000 0.00000 0.00001 107 3PX 0.00006 0.00011 0.00000 0.00001 0.00004 108 3PY 0.00003 0.00008 0.00001 0.00002 0.00004 109 3PZ 0.00000 0.00002 0.00004 0.00008 -0.00003 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00002 0.00004 0.00000 0.00000 -0.00008 122 3PX -0.00002 0.00006 0.00000 0.00000 -0.00022 123 3PY 0.00000 0.00002 0.00000 0.00000 -0.00001 124 3PZ 0.00000 0.00000 0.00008 -0.00001 -0.00019 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 36 37 38 39 40 36 2S 0.12195 37 6 H 1S -0.00536 0.20902 38 2S -0.01391 0.09224 0.11414 39 7 C 1S 0.00000 0.00000 0.00002 2.05235 40 2S -0.00014 0.00000 -0.00057 -0.01664 0.37465 41 2PX -0.00025 -0.00002 -0.00068 0.00000 0.00000 42 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 43 2PZ -0.00001 0.00000 0.00008 0.00000 0.00000 44 3S -0.00033 -0.00028 -0.00195 -0.02072 0.17350 45 3PX -0.00081 -0.00057 0.00054 0.00000 0.00000 46 3PY -0.00004 0.00022 0.00051 0.00000 0.00000 47 3PZ 0.00020 0.00001 0.00047 0.00000 0.00000 48 4XX -0.00003 0.00000 -0.00005 -0.00107 -0.00641 49 4YY 0.00003 0.00000 0.00004 -0.00118 -0.00363 50 4ZZ 0.00000 0.00000 0.00002 -0.00073 -0.01477 51 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 52 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00001 0.00000 0.00002 0.00000 0.00000 54 8 O 1S 0.00000 0.00000 -0.00001 0.00000 -0.00029 55 2S 0.00002 0.00000 0.00017 -0.00020 0.00489 56 2PX 0.00009 0.00000 0.00083 -0.00006 0.00114 57 2PY 0.00000 0.00000 -0.00001 -0.00193 0.04510 58 2PZ 0.00006 0.00000 0.00013 -0.00008 0.00180 59 3S 0.00017 -0.00007 0.00107 0.00027 -0.02399 60 3PX 0.00076 -0.00017 0.00459 -0.00004 0.00019 61 3PY -0.00002 0.00000 -0.00002 -0.00783 0.06227 62 3PZ 0.00042 0.00000 0.00067 -0.00032 0.00251 63 4XX 0.00000 0.00000 0.00004 0.00002 -0.00053 64 4YY -0.00001 0.00000 -0.00003 -0.00083 0.00789 65 4ZZ 0.00000 0.00000 -0.00002 0.00002 -0.00041 66 4XY 0.00000 0.00000 0.00000 -0.00007 0.00047 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00049 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 70 2S 0.00000 0.00000 0.00000 -0.00004 0.00117 71 2PX 0.00000 0.00000 0.00000 -0.00030 0.01218 72 2PY 0.00000 0.00000 0.00000 -0.00027 0.01214 73 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00047 74 3S -0.00001 0.00000 0.00003 0.00047 -0.01477 75 3PX 0.00000 0.00000 0.00005 -0.00210 0.01814 76 3PY 0.00001 0.00000 0.00008 -0.00293 0.02597 77 3PZ 0.00001 0.00000 -0.00001 -0.00011 0.00101 78 4XX 0.00000 0.00000 0.00000 -0.00004 0.00042 79 4YY 0.00000 0.00000 0.00000 -0.00013 0.00223 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00027 81 4XY 0.00000 0.00000 0.00000 -0.00027 0.00243 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00010 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00013 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00042 85 2S 0.00000 0.00000 -0.00001 0.00008 -0.00069 86 11 C 1S 0.00018 0.00000 0.00016 0.00000 0.00000 87 2S -0.00323 -0.00018 -0.00280 0.00000 0.00000 88 2PX -0.00309 -0.00034 -0.00331 0.00000 0.00000 89 2PY -0.00235 -0.00013 -0.00179 0.00000 0.00000 90 2PZ -0.00056 0.00010 0.00021 0.00000 0.00000 91 3S -0.00776 -0.00228 -0.00534 0.00000 0.00001 92 3PX 0.00002 -0.00217 -0.00228 0.00000 0.00002 93 3PY 0.00065 -0.00024 -0.00074 0.00000 0.00000 94 3PZ -0.00179 -0.00025 -0.00125 0.00000 0.00000 95 4XX -0.00042 0.00000 -0.00024 0.00000 0.00000 96 4YY 0.00035 0.00004 0.00056 0.00000 0.00000 97 4ZZ 0.00020 0.00000 -0.00012 0.00000 0.00000 98 4XY -0.00004 0.00004 0.00001 0.00000 0.00000 99 4XZ 0.00013 0.00004 0.00014 0.00000 0.00000 100 4YZ 0.00023 0.00002 0.00012 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00003 0.00000 0.00002 0.00000 0.00000 103 2PX 0.00012 0.00000 0.00008 0.00000 0.00000 104 2PY 0.00015 0.00000 0.00003 0.00000 0.00000 105 2PZ -0.00012 0.00000 -0.00007 0.00000 0.00000 106 3S 0.00022 0.00001 0.00003 0.00000 0.00000 107 3PX 0.00105 0.00004 0.00075 0.00000 0.00000 108 3PY 0.00111 -0.00001 0.00002 0.00000 0.00000 109 3PZ -0.00101 -0.00003 -0.00051 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 112 4ZZ -0.00001 0.00000 0.00001 0.00000 0.00000 113 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 116 13 O 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 117 2S 0.00016 0.00000 0.00014 0.00000 0.00000 118 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 119 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 120 2PZ 0.00014 0.00000 -0.00001 0.00000 0.00000 121 3S 0.00212 -0.00002 0.00113 0.00000 0.00000 122 3PX 0.00011 -0.00012 0.00024 0.00000 0.00000 123 3PY 0.00003 -0.00002 0.00003 0.00000 0.00000 124 3PZ 0.00074 -0.00016 -0.00002 0.00000 0.00000 125 4XX -0.00008 0.00000 -0.00006 0.00000 0.00000 126 4YY -0.00002 0.00000 0.00001 0.00000 0.00000 127 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 132 2S -0.00031 -0.00001 -0.00029 0.00000 0.00000 41 42 43 44 45 41 2PX 0.40361 42 2PY 0.00000 0.41222 43 2PZ 0.00000 0.00000 0.28562 44 3S 0.00000 0.00000 0.00000 0.16386 45 3PX 0.05463 0.00000 0.00000 0.00000 0.06960 46 3PY 0.00000 -0.00342 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.07866 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00243 0.00000 49 4YY 0.00000 0.00000 0.00000 -0.00415 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00578 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 O 1S -0.00009 -0.00203 -0.00008 0.00098 -0.00002 55 2S 0.00162 0.02801 0.00113 -0.01637 -0.00010 56 2PX 0.00724 0.00778 0.00031 0.00111 0.02761 57 2PY 0.00737 0.08549 0.00906 0.01759 0.00033 58 2PZ 0.00029 0.00906 0.02288 0.00096 0.00000 59 3S -0.00144 0.00604 0.00013 -0.06299 -0.00070 60 3PX 0.01157 0.00655 0.00026 0.00128 0.06191 61 3PY 0.00497 0.03990 0.00765 0.03144 0.00054 62 3PZ 0.00020 0.00768 0.04915 0.00190 0.00000 63 4XX 0.00006 -0.00086 -0.00003 -0.00007 -0.00010 64 4YY 0.00135 0.00738 0.00155 0.00437 0.00010 65 4ZZ 0.00005 -0.00060 0.00013 -0.00022 0.00007 66 4XY 0.00243 0.00091 0.00008 0.00015 0.00151 67 4XZ 0.00010 0.00008 0.00014 0.00001 0.00006 68 4YZ 0.00007 0.00121 0.00400 0.00010 0.00000 69 9 O 1S -0.00058 -0.00038 -0.00001 0.00068 0.00103 70 2S 0.00993 0.00695 0.00028 -0.01180 -0.01237 71 2PX 0.01606 0.02201 0.00084 0.00599 0.00000 72 2PY 0.02503 0.01015 0.00147 0.00443 0.00500 73 2PZ 0.00098 0.00145 0.00684 0.00034 0.00004 74 3S 0.01680 -0.00038 -0.00011 -0.04237 -0.03794 75 3PX 0.00667 0.02395 0.00086 0.00793 -0.00066 76 3PY 0.02898 0.00226 0.00164 0.01025 0.00439 77 3PZ 0.00116 0.00163 0.01688 0.00086 -0.00014 78 4XX -0.00174 0.00101 0.00005 0.00036 -0.00039 79 4YY 0.00390 0.00031 0.00024 0.00125 0.00200 80 4ZZ -0.00032 0.00001 0.00003 -0.00014 0.00041 81 4XY 0.00140 0.00084 0.00009 0.00060 0.00000 82 4XZ 0.00006 0.00010 0.00035 0.00002 0.00000 83 4YZ 0.00024 0.00009 0.00121 0.00002 0.00001 84 10 H 1S -0.00172 -0.00016 -0.00001 -0.00270 0.00068 85 2S -0.00907 0.00019 0.00001 0.00102 0.00847 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00001 0.00002 88 2PX 0.00000 0.00000 0.00000 0.00008 0.00017 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00008 0.00000 0.00000 0.00025 0.00092 92 3PX 0.00017 0.00000 0.00000 0.00092 0.00170 93 3PY 0.00001 0.00000 0.00000 0.00001 0.00006 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00001 0.00001 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00002 0.00008 107 3PX 0.00000 0.00000 0.00000 0.00015 0.00020 108 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00006 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 122 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 46 47 48 49 50 46 3PY 0.02501 47 3PZ 0.00000 0.07317 48 4XX 0.00000 0.00000 0.00317 49 4YY 0.00000 0.00000 -0.00070 0.00331 50 4ZZ 0.00000 0.00000 0.00033 -0.00022 0.00190 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 O 1S 0.00058 0.00003 0.00002 -0.00070 0.00001 55 2S -0.01367 -0.00059 -0.00091 0.00765 -0.00057 56 2PX 0.00049 0.00001 0.00041 0.00164 -0.00008 57 2PY -0.00175 0.00131 -0.00188 -0.00003 -0.00102 58 2PZ 0.00110 0.02404 -0.00007 0.00139 0.00033 59 3S -0.02612 -0.00128 -0.00292 0.01134 -0.00093 60 3PX 0.00124 0.00004 -0.00035 0.00151 -0.00020 61 3PY -0.00007 0.00195 -0.00462 -0.00036 -0.00198 62 3PZ 0.00167 0.05281 -0.00016 0.00126 -0.00029 63 4XX 0.00074 0.00003 0.00005 -0.00011 0.00002 64 4YY -0.00043 0.00044 -0.00026 -0.00020 -0.00021 65 4ZZ 0.00079 -0.00019 0.00002 -0.00002 0.00000 66 4XY -0.00001 0.00000 0.00004 0.00007 -0.00002 67 4XZ 0.00000 0.00006 0.00000 0.00001 0.00000 68 4YZ 0.00002 0.00164 -0.00002 0.00011 0.00005 69 9 O 1S 0.00004 0.00000 -0.00001 -0.00005 0.00000 70 2S -0.00375 -0.00009 0.00027 0.00115 -0.00020 71 2PX 0.00323 0.00012 -0.00121 0.00223 -0.00038 72 2PY 0.00123 0.00000 0.00313 -0.00126 -0.00021 73 2PZ -0.00003 0.01083 0.00013 0.00022 0.00012 74 3S -0.00388 -0.00014 -0.00192 0.00514 -0.00085 75 3PX 0.00310 0.00007 -0.00143 0.00286 -0.00130 76 3PY 0.00939 -0.00006 0.00400 -0.00216 -0.00084 77 3PZ -0.00009 0.02394 0.00017 0.00046 -0.00016 78 4XX 0.00028 0.00002 0.00010 -0.00020 0.00001 79 4YY -0.00109 0.00009 0.00032 -0.00012 -0.00005 80 4ZZ 0.00048 -0.00007 -0.00001 0.00001 0.00001 81 4XY -0.00006 0.00002 -0.00023 0.00013 -0.00010 82 4XZ 0.00002 0.00016 -0.00001 0.00001 0.00000 83 4YZ 0.00000 0.00068 0.00002 0.00000 0.00001 84 10 H 1S -0.00222 -0.00008 0.00061 -0.00009 0.00001 85 2S -0.00063 -0.00003 0.00146 -0.00097 0.00026 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00001 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00009 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00001 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 51 52 53 54 55 51 4XY 0.00672 52 4XZ 0.00000 0.00132 53 4YZ 0.00000 0.00000 0.00313 54 8 O 1S -0.00009 0.00000 -0.00008 2.07862 55 2S 0.00083 0.00003 0.00073 -0.04236 0.50042 56 2PX 0.00693 0.00028 0.00015 0.00000 0.00000 57 2PY 0.00242 0.00014 0.00134 0.00000 0.00000 58 2PZ 0.00014 0.00007 0.00480 0.00000 0.00000 59 3S 0.00042 0.00002 0.00044 -0.04091 0.45140 60 3PX 0.00787 0.00032 0.00006 0.00000 0.00000 61 3PY 0.00055 0.00005 0.00031 0.00000 0.00000 62 3PZ 0.00005 0.00003 0.00542 0.00000 0.00000 63 4XX 0.00004 0.00000 -0.00001 -0.00039 -0.00578 64 4YY 0.00014 0.00002 0.00014 -0.00034 -0.00602 65 4ZZ -0.00002 0.00000 0.00004 -0.00044 -0.00416 66 4XY 0.00044 0.00002 0.00002 0.00000 0.00000 67 4XZ 0.00002 0.00000 0.00003 0.00000 0.00000 68 4YZ 0.00002 0.00002 0.00052 0.00000 0.00000 69 9 O 1S -0.00027 -0.00001 -0.00001 0.00000 0.00000 70 2S 0.00428 0.00017 0.00012 0.00000 0.00000 71 2PX 0.00401 0.00016 0.00024 0.00000 0.00000 72 2PY 0.00332 0.00040 0.00010 0.00000 -0.00001 73 2PZ 0.00040 0.00149 0.00190 0.00000 0.00000 74 3S 0.00533 0.00021 0.00016 0.00000 0.00002 75 3PX 0.00083 0.00003 0.00011 -0.00001 0.00013 76 3PY 0.00061 0.00026 0.00002 0.00006 -0.00101 77 3PZ 0.00026 0.00229 0.00321 0.00000 -0.00003 78 4XX -0.00020 -0.00001 -0.00001 0.00000 0.00000 79 4YY 0.00006 0.00004 0.00001 0.00000 0.00000 80 4ZZ -0.00009 0.00001 0.00001 0.00000 0.00000 81 4XY 0.00013 0.00001 0.00002 0.00000 0.00000 82 4XZ 0.00001 -0.00001 -0.00006 0.00000 0.00000 83 4YZ 0.00003 0.00018 0.00009 0.00000 0.00000 84 10 H 1S -0.00005 0.00000 0.00000 0.00000 -0.00001 85 2S -0.00039 -0.00001 0.00000 -0.00002 0.00027 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 56 57 58 59 60 56 2PX 0.79124 57 2PY 0.00000 0.60702 58 2PZ 0.00000 0.00000 0.59292 59 3S 0.00000 0.00000 0.00000 0.76921 60 3PX 0.26519 0.00000 0.00000 0.00000 0.35601 61 3PY 0.00000 0.16314 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.19599 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00759 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01802 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00536 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00003 70 2S -0.00001 -0.00001 0.00000 0.00033 -0.00059 71 2PX 0.00000 -0.00001 0.00000 0.00017 0.00005 72 2PY -0.00003 -0.00008 -0.00001 -0.00211 -0.00217 73 2PZ 0.00000 -0.00001 0.00000 -0.00010 -0.00008 74 3S -0.00156 -0.00045 -0.00004 0.00282 -0.00909 75 3PX 0.00003 -0.00065 -0.00003 0.00127 0.00092 76 3PY -0.00301 -0.00353 -0.00058 -0.01130 -0.01237 77 3PZ -0.00012 -0.00055 -0.00103 -0.00053 -0.00047 78 4XX 0.00000 -0.00001 0.00000 0.00007 0.00007 79 4YY 0.00001 0.00002 0.00000 -0.00032 0.00006 80 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00009 81 4XY 0.00000 0.00002 0.00000 0.00003 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 84 10 H 1S 0.00000 -0.00003 0.00000 -0.00062 0.00022 85 2S 0.00271 -0.00049 -0.00002 0.00070 0.01138 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00001 0.00000 0.00000 0.00002 0.00015 92 3PX 0.00001 0.00000 0.00000 0.00008 0.00020 93 3PY 0.00000 0.00000 0.00000 0.00001 0.00008 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 61 62 63 64 65 61 3PY 0.17786 62 3PZ 0.00000 0.26000 63 4XX 0.00000 0.00000 0.00055 64 4YY 0.00000 0.00000 -0.00005 0.00338 65 4ZZ 0.00000 0.00000 0.00011 -0.00007 0.00054 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00037 -0.00001 0.00000 0.00000 0.00000 71 2PX -0.00025 -0.00001 0.00000 0.00000 0.00000 72 2PY -0.00437 -0.00058 0.00001 0.00001 0.00000 73 2PZ -0.00058 -0.00098 0.00000 0.00000 0.00000 74 3S -0.00045 -0.00014 0.00003 -0.00008 0.00002 75 3PX -0.00173 -0.00010 -0.00001 0.00000 0.00001 76 3PY -0.01448 -0.00263 0.00025 0.00004 0.00005 77 3PZ -0.00257 -0.00857 0.00001 -0.00005 0.00001 78 4XX -0.00013 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00007 -0.00002 0.00000 0.00002 0.00000 80 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 81 4XY 0.00020 0.00002 0.00000 0.00001 0.00000 82 4XZ 0.00002 0.00003 0.00000 0.00000 0.00000 83 4YZ -0.00002 -0.00005 0.00000 0.00000 0.00000 84 10 H 1S -0.00111 -0.00004 0.00001 -0.00001 0.00000 85 2S -0.00182 -0.00008 0.00000 -0.00011 -0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00002 0.00000 0.00000 0.00000 0.00000 92 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 66 67 68 69 70 66 4XY 0.00167 67 4XZ 0.00000 0.00015 68 4YZ 0.00000 0.00000 0.00209 69 9 O 1S 0.00000 0.00000 0.00000 2.07527 70 2S 0.00000 0.00000 0.00000 -0.04185 0.50989 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00014 -0.00001 -0.00001 -0.04020 0.44768 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00018 0.00000 -0.00004 0.00000 0.00000 77 3PZ 0.00000 0.00002 -0.00011 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00072 0.00649 79 4YY 0.00001 0.00000 0.00000 -0.00041 -0.00497 80 4ZZ 0.00000 0.00000 0.00000 -0.00041 -0.00496 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00001 0.00000 0.00000 -0.00103 0.01785 85 2S 0.00011 0.00000 0.00000 0.00110 -0.01416 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 71 72 73 74 75 71 2PX 0.55376 72 2PY 0.00000 0.70315 73 2PZ 0.00000 0.00000 0.77226 74 3S 0.00000 0.00000 0.00000 0.75779 75 3PX 0.14517 0.00000 0.00000 0.00000 0.15272 76 3PY 0.00000 0.22859 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.27964 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00576 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01371 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00680 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.06553 0.02184 0.00107 0.00801 0.07014 85 2S 0.01898 0.00341 0.00019 -0.06455 0.03287 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 92 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 76 77 78 79 80 76 3PY 0.30018 77 3PZ 0.00000 0.40490 78 4XX 0.00000 0.00000 0.00156 79 4YY 0.00000 0.00000 -0.00005 0.00326 80 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00064 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.02894 0.00140 0.00486 0.00261 -0.00053 85 2S 0.00592 0.00032 0.00278 0.00185 0.00026 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 81 82 83 84 85 81 4XY 0.00231 82 4XZ 0.00000 0.00017 83 4YZ 0.00000 0.00000 0.00192 84 10 H 1S 0.00531 0.00025 0.00013 0.19023 85 2S 0.00046 0.00002 0.00001 0.05407 0.06070 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 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 86 87 88 89 90 86 11 C 1S 2.05235 87 2S -0.01664 0.37465 88 2PX 0.00000 0.00000 0.40361 89 2PY 0.00000 0.00000 0.00000 0.41222 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.28562 91 3S -0.02072 0.17350 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.05463 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00342 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.07866 95 4XX -0.00107 -0.00641 0.00000 0.00000 0.00000 96 4YY -0.00118 -0.00363 0.00000 0.00000 0.00000 97 4ZZ -0.00073 -0.01477 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 -0.00029 -0.00009 -0.00203 -0.00008 102 2S -0.00020 0.00489 0.00162 0.02801 0.00113 103 2PX -0.00006 0.00114 0.00724 0.00778 0.00031 104 2PY -0.00193 0.04510 0.00737 0.08549 0.00906 105 2PZ -0.00008 0.00180 0.00029 0.00906 0.02288 106 3S 0.00027 -0.02399 -0.00144 0.00604 0.00013 107 3PX -0.00004 0.00019 0.01157 0.00655 0.00026 108 3PY -0.00783 0.06227 0.00497 0.03990 0.00765 109 3PZ -0.00032 0.00251 0.00020 0.00768 0.04915 110 4XX 0.00002 -0.00053 0.00006 -0.00086 -0.00003 111 4YY -0.00083 0.00789 0.00135 0.00738 0.00155 112 4ZZ 0.00002 -0.00041 0.00005 -0.00060 0.00013 113 4XY -0.00007 0.00047 0.00243 0.00091 0.00008 114 4XZ 0.00000 0.00002 0.00010 0.00008 0.00014 115 4YZ -0.00009 0.00049 0.00007 0.00121 0.00400 116 13 O 1S 0.00000 -0.00006 -0.00058 -0.00038 -0.00001 117 2S -0.00004 0.00117 0.00993 0.00695 0.00028 118 2PX -0.00030 0.01218 0.01606 0.02201 0.00084 119 2PY -0.00027 0.01214 0.02503 0.01015 0.00147 120 2PZ -0.00001 0.00047 0.00098 0.00145 0.00684 121 3S 0.00047 -0.01477 0.01680 -0.00038 -0.00011 122 3PX -0.00210 0.01814 0.00667 0.02395 0.00086 123 3PY -0.00293 0.02597 0.02898 0.00226 0.00164 124 3PZ -0.00011 0.00101 0.00116 0.00163 0.01688 125 4XX -0.00004 0.00042 -0.00174 0.00101 0.00005 126 4YY -0.00013 0.00223 0.00390 0.00031 0.00024 127 4ZZ 0.00000 -0.00027 -0.00032 0.00001 0.00003 128 4XY -0.00027 0.00243 0.00140 0.00084 0.00009 129 4XZ -0.00001 0.00010 0.00006 0.00010 0.00035 130 4YZ -0.00001 0.00013 0.00024 0.00009 0.00121 131 14 H 1S 0.00000 -0.00042 -0.00172 -0.00016 -0.00001 132 2S 0.00008 -0.00069 -0.00907 0.00019 0.00001 91 92 93 94 95 91 3S 0.16386 92 3PX 0.00000 0.06960 93 3PY 0.00000 0.00000 0.02501 94 3PZ 0.00000 0.00000 0.00000 0.07317 95 4XX -0.00243 0.00000 0.00000 0.00000 0.00317 96 4YY -0.00415 0.00000 0.00000 0.00000 -0.00070 97 4ZZ -0.00578 0.00000 0.00000 0.00000 0.00033 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00098 -0.00002 0.00058 0.00003 0.00002 102 2S -0.01637 -0.00010 -0.01367 -0.00059 -0.00091 103 2PX 0.00111 0.02761 0.00049 0.00001 0.00041 104 2PY 0.01759 0.00033 -0.00175 0.00131 -0.00188 105 2PZ 0.00096 0.00000 0.00110 0.02404 -0.00007 106 3S -0.06299 -0.00070 -0.02612 -0.00128 -0.00292 107 3PX 0.00128 0.06191 0.00124 0.00004 -0.00035 108 3PY 0.03144 0.00054 -0.00007 0.00195 -0.00462 109 3PZ 0.00190 0.00000 0.00167 0.05281 -0.00016 110 4XX -0.00007 -0.00010 0.00074 0.00003 0.00005 111 4YY 0.00437 0.00010 -0.00043 0.00044 -0.00026 112 4ZZ -0.00022 0.00007 0.00079 -0.00019 0.00002 113 4XY 0.00015 0.00151 -0.00001 0.00000 0.00004 114 4XZ 0.00001 0.00006 0.00000 0.00006 0.00000 115 4YZ 0.00010 0.00000 0.00002 0.00164 -0.00002 116 13 O 1S 0.00068 0.00103 0.00004 0.00000 -0.00001 117 2S -0.01180 -0.01237 -0.00375 -0.00009 0.00027 118 2PX 0.00599 0.00000 0.00323 0.00012 -0.00121 119 2PY 0.00443 0.00500 0.00123 0.00000 0.00313 120 2PZ 0.00034 0.00004 -0.00003 0.01083 0.00013 121 3S -0.04237 -0.03794 -0.00388 -0.00014 -0.00192 122 3PX 0.00793 -0.00066 0.00310 0.00007 -0.00143 123 3PY 0.01025 0.00439 0.00939 -0.00006 0.00400 124 3PZ 0.00086 -0.00014 -0.00009 0.02394 0.00017 125 4XX 0.00036 -0.00039 0.00028 0.00002 0.00010 126 4YY 0.00125 0.00200 -0.00109 0.00009 0.00032 127 4ZZ -0.00014 0.00041 0.00048 -0.00007 -0.00001 128 4XY 0.00060 0.00000 -0.00006 0.00002 -0.00023 129 4XZ 0.00002 0.00000 0.00002 0.00016 -0.00001 130 4YZ 0.00002 0.00001 0.00000 0.00068 0.00002 131 14 H 1S -0.00270 0.00068 -0.00222 -0.00008 0.00061 132 2S 0.00102 0.00847 -0.00063 -0.00003 0.00146 96 97 98 99 100 96 4YY 0.00331 97 4ZZ -0.00022 0.00191 98 4XY 0.00000 0.00000 0.00672 99 4XZ 0.00000 0.00000 0.00000 0.00132 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00313 101 12 O 1S -0.00070 0.00001 -0.00009 0.00000 -0.00008 102 2S 0.00765 -0.00057 0.00083 0.00003 0.00073 103 2PX 0.00164 -0.00008 0.00693 0.00028 0.00015 104 2PY -0.00003 -0.00102 0.00242 0.00014 0.00134 105 2PZ 0.00139 0.00033 0.00014 0.00007 0.00480 106 3S 0.01134 -0.00093 0.00042 0.00002 0.00044 107 3PX 0.00151 -0.00020 0.00787 0.00032 0.00006 108 3PY -0.00036 -0.00198 0.00055 0.00005 0.00031 109 3PZ 0.00126 -0.00029 0.00005 0.00003 0.00542 110 4XX -0.00011 0.00002 0.00004 0.00000 -0.00001 111 4YY -0.00020 -0.00021 0.00014 0.00002 0.00014 112 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00004 113 4XY 0.00007 -0.00002 0.00044 0.00002 0.00002 114 4XZ 0.00001 0.00000 0.00002 0.00000 0.00003 115 4YZ 0.00011 0.00005 0.00002 0.00002 0.00052 116 13 O 1S -0.00005 0.00000 -0.00027 -0.00001 -0.00001 117 2S 0.00115 -0.00020 0.00428 0.00017 0.00012 118 2PX 0.00223 -0.00038 0.00401 0.00016 0.00024 119 2PY -0.00126 -0.00021 0.00332 0.00040 0.00010 120 2PZ 0.00022 0.00012 0.00040 0.00149 0.00190 121 3S 0.00514 -0.00085 0.00533 0.00021 0.00016 122 3PX 0.00286 -0.00130 0.00083 0.00003 0.00011 123 3PY -0.00216 -0.00084 0.00061 0.00026 0.00002 124 3PZ 0.00046 -0.00016 0.00026 0.00229 0.00321 125 4XX -0.00020 0.00001 -0.00020 -0.00001 -0.00001 126 4YY -0.00012 -0.00005 0.00006 0.00004 0.00001 127 4ZZ 0.00001 0.00001 -0.00009 0.00001 0.00001 128 4XY 0.00013 -0.00010 0.00013 0.00001 0.00002 129 4XZ 0.00001 0.00000 0.00001 -0.00001 -0.00006 130 4YZ 0.00000 0.00001 0.00003 0.00018 0.00009 131 14 H 1S -0.00009 0.00001 -0.00005 0.00000 0.00000 132 2S -0.00097 0.00026 -0.00039 -0.00001 0.00000 101 102 103 104 105 101 12 O 1S 2.07862 102 2S -0.04236 0.50042 103 2PX 0.00000 0.00000 0.79124 104 2PY 0.00000 0.00000 0.00000 0.60702 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.59293 106 3S -0.04091 0.45140 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.26519 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.16314 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.19599 110 4XX -0.00039 -0.00578 0.00000 0.00000 0.00000 111 4YY -0.00034 -0.00602 0.00000 0.00000 0.00000 112 4ZZ -0.00044 -0.00416 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 118 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2PY 0.00000 -0.00001 -0.00003 -0.00008 -0.00001 120 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 3S 0.00000 0.00002 -0.00156 -0.00045 -0.00004 122 3PX -0.00001 0.00013 0.00003 -0.00065 -0.00003 123 3PY 0.00006 -0.00101 -0.00301 -0.00353 -0.00058 124 3PZ 0.00000 -0.00003 -0.00012 -0.00055 -0.00103 125 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 126 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 132 2S -0.00002 0.00027 0.00271 -0.00049 -0.00002 106 107 108 109 110 106 3S 0.76922 107 3PX 0.00000 0.35601 108 3PY 0.00000 0.00000 0.17786 109 3PZ 0.00000 0.00000 0.00000 0.26000 110 4XX -0.00759 0.00000 0.00000 0.00000 0.00055 111 4YY -0.01802 0.00000 0.00000 0.00000 -0.00005 112 4ZZ -0.00536 0.00000 0.00000 0.00000 0.00011 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S -0.00001 0.00003 0.00000 0.00000 0.00000 117 2S 0.00033 -0.00059 -0.00037 -0.00001 0.00000 118 2PX 0.00017 0.00005 -0.00025 -0.00001 0.00000 119 2PY -0.00211 -0.00217 -0.00437 -0.00058 0.00001 120 2PZ -0.00010 -0.00008 -0.00058 -0.00098 0.00000 121 3S 0.00282 -0.00909 -0.00045 -0.00014 0.00003 122 3PX 0.00127 0.00092 -0.00173 -0.00010 -0.00001 123 3PY -0.01130 -0.01237 -0.01448 -0.00263 0.00025 124 3PZ -0.00053 -0.00047 -0.00257 -0.00856 0.00001 125 4XX 0.00007 0.00007 -0.00013 0.00000 0.00000 126 4YY -0.00032 0.00006 -0.00007 -0.00002 0.00000 127 4ZZ 0.00007 0.00009 -0.00003 0.00001 0.00000 128 4XY 0.00003 0.00000 0.00020 0.00002 0.00000 129 4XZ 0.00000 0.00000 0.00002 0.00003 0.00000 130 4YZ -0.00003 -0.00001 -0.00002 -0.00005 0.00000 131 14 H 1S -0.00062 0.00022 -0.00111 -0.00004 0.00001 132 2S 0.00070 0.01138 -0.00182 -0.00008 0.00000 111 112 113 114 115 111 4YY 0.00338 112 4ZZ -0.00007 0.00054 113 4XY 0.00000 0.00000 0.00167 114 4XZ 0.00000 0.00000 0.00000 0.00015 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00008 0.00002 -0.00014 -0.00001 -0.00001 122 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 123 3PY 0.00004 0.00005 -0.00018 0.00000 -0.00004 124 3PZ -0.00005 0.00001 0.00000 0.00002 -0.00011 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 132 2S -0.00011 -0.00001 0.00011 0.00000 0.00000 116 117 118 119 120 116 13 O 1S 2.07527 117 2S -0.04185 0.50989 118 2PX 0.00000 0.00000 0.55376 119 2PY 0.00000 0.00000 0.00000 0.70315 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.77226 121 3S -0.04020 0.44768 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.14517 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.22859 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.27964 125 4XX -0.00072 0.00649 0.00000 0.00000 0.00000 126 4YY -0.00041 -0.00497 0.00000 0.00000 0.00000 127 4ZZ -0.00041 -0.00496 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00103 0.01785 0.06553 0.02184 0.00107 132 2S 0.00110 -0.01416 0.01898 0.00341 0.00019 121 122 123 124 125 121 3S 0.75779 122 3PX 0.00000 0.15272 123 3PY 0.00000 0.00000 0.30018 124 3PZ 0.00000 0.00000 0.00000 0.40490 125 4XX 0.00576 0.00000 0.00000 0.00000 0.00156 126 4YY -0.01371 0.00000 0.00000 0.00000 -0.00005 127 4ZZ -0.00680 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00801 0.07014 0.02894 0.00140 0.00486 132 2S -0.06455 0.03287 0.00592 0.00032 0.00278 126 127 128 129 130 126 4YY 0.00326 127 4ZZ -0.00013 0.00064 128 4XY 0.00000 0.00000 0.00231 129 4XZ 0.00000 0.00000 0.00000 0.00017 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 131 14 H 1S 0.00261 -0.00053 0.00531 0.00025 0.00013 132 2S 0.00185 0.00026 0.00046 0.00002 0.00001 131 132 131 14 H 1S 0.19023 132 2S 0.05407 0.06070 Gross orbital populations: 1 1 1 H 1S 0.52169 2 2S 0.28924 3 2 C 1S 1.99213 4 2S 0.67943 5 2PX 0.68364 6 2PY 0.71908 7 2PZ 0.73545 8 3S 0.61704 9 3PX 0.22920 10 3PY 0.29203 11 3PZ 0.37960 12 4XX -0.00273 13 4YY -0.00201 14 4ZZ 0.00582 15 4XY 0.00862 16 4XZ 0.00270 17 4YZ 0.01245 18 3 H 1S 0.51770 19 2S 0.27812 20 4 C 1S 1.99213 21 2S 0.67943 22 2PX 0.68364 23 2PY 0.71908 24 2PZ 0.73546 25 3S 0.61705 26 3PX 0.22920 27 3PY 0.29203 28 3PZ 0.37960 29 4XX -0.00273 30 4YY -0.00201 31 4ZZ 0.00582 32 4XY 0.00862 33 4XZ 0.00270 34 4YZ 0.01245 35 5 H 1S 0.52169 36 2S 0.28924 37 6 H 1S 0.51770 38 2S 0.27812 39 7 C 1S 1.99206 40 2S 0.73445 41 2PX 0.70722 42 2PY 0.71198 43 2PZ 0.50004 44 3S 0.28550 45 3PX 0.14447 46 3PY 0.00585 47 3PZ 0.26486 48 4XX 0.00006 49 4YY 0.01630 50 4ZZ -0.02738 51 4XY 0.05155 52 4XZ 0.01018 53 4YZ 0.02377 54 8 O 1S 1.99250 55 2S 0.90402 56 2PX 1.09912 57 2PY 0.92445 58 2PZ 0.85340 59 3S 1.03608 60 3PX 0.65900 61 3PY 0.43817 62 3PZ 0.56169 63 4XX -0.01358 64 4YY -0.00036 65 4ZZ -0.00965 66 4XY 0.00693 67 4XZ 0.00068 68 4YZ 0.01001 69 9 O 1S 1.99237 70 2S 0.90769 71 2PX 0.84074 72 2PY 1.01237 73 2PZ 1.07556 74 3S 0.96890 75 3PX 0.42955 76 3PY 0.59507 77 3PZ 0.71795 78 4XX 0.02257 79 4YY -0.00264 80 4ZZ -0.01153 81 4XY 0.01328 82 4XZ 0.00133 83 4YZ 0.00464 84 10 H 1S 0.46380 85 2S 0.12576 86 11 C 1S 1.99206 87 2S 0.73445 88 2PX 0.70722 89 2PY 0.71198 90 2PZ 0.50004 91 3S 0.28550 92 3PX 0.14447 93 3PY 0.00585 94 3PZ 0.26486 95 4XX 0.00006 96 4YY 0.01630 97 4ZZ -0.02738 98 4XY 0.05155 99 4XZ 0.01018 100 4YZ 0.02377 101 12 O 1S 1.99250 102 2S 0.90402 103 2PX 1.09912 104 2PY 0.92445 105 2PZ 0.85340 106 3S 1.03608 107 3PX 0.65900 108 3PY 0.43817 109 3PZ 0.56169 110 4XX -0.01358 111 4YY -0.00036 112 4ZZ -0.00965 113 4XY 0.00693 114 4XZ 0.00068 115 4YZ 0.01001 116 13 O 1S 1.99237 117 2S 0.90769 118 2PX 0.84074 119 2PY 1.01238 120 2PZ 1.07556 121 3S 0.96889 122 3PX 0.42955 123 3PY 0.59507 124 3PZ 0.71795 125 4XX 0.02257 126 4YY -0.00264 127 4ZZ -0.01153 128 4XY 0.01328 129 4XZ 0.00133 130 4YZ 0.00464 131 14 H 1S 0.46380 132 2S 0.12576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.527367 0.359314 -0.025079 -0.033099 -0.003815 0.004218 2 C 0.359314 5.280165 0.361508 0.310814 -0.033099 -0.034661 3 H -0.025079 0.361508 0.507624 -0.034661 0.004218 -0.002180 4 C -0.033099 0.310814 -0.034661 5.280159 0.359313 0.361510 5 H -0.003815 -0.033099 0.004218 0.359313 0.527366 -0.025079 6 H 0.004218 -0.034661 -0.002180 0.361510 -0.025079 0.507627 7 C -0.021549 0.305617 -0.022034 -0.030389 -0.001896 -0.002215 8 O 0.001590 -0.090765 0.000372 0.006243 0.001473 0.007189 9 O 0.002722 -0.095562 0.001238 0.002591 0.000009 0.000155 10 H -0.000324 0.011038 -0.000309 -0.000332 -0.000004 -0.000012 11 C -0.001896 -0.030388 -0.002215 0.305615 -0.021550 -0.022035 12 O 0.001472 0.006241 0.007191 -0.090763 0.001590 0.000372 13 O 0.000010 0.002591 0.000155 -0.095561 0.002723 0.001238 14 H -0.000004 -0.000332 -0.000012 0.011038 -0.000324 -0.000309 7 8 9 10 11 12 1 H -0.021549 0.001590 0.002722 -0.000324 -0.001896 0.001472 2 C 0.305617 -0.090765 -0.095562 0.011038 -0.030388 0.006241 3 H -0.022034 0.000372 0.001238 -0.000309 -0.002215 0.007191 4 C -0.030389 0.006243 0.002591 -0.000332 0.305615 -0.090763 5 H -0.001896 0.001473 0.000009 -0.000004 -0.021550 0.001590 6 H -0.002215 0.007189 0.000155 -0.000012 -0.022035 0.000372 7 C 4.330152 0.578171 0.286609 -0.006447 0.004428 0.000476 8 O 0.578171 8.030377 -0.083708 0.011038 0.000476 -0.000001 9 O 0.286609 -0.083708 8.237982 0.215836 -0.000020 0.000000 10 H -0.006447 0.011038 0.215836 0.359079 0.000002 0.000000 11 C 0.004428 0.000476 -0.000020 0.000002 4.330157 0.578168 12 O 0.000476 -0.000001 0.000000 0.000000 0.578168 8.030380 13 O -0.000020 0.000000 0.000000 0.000000 0.286608 -0.083709 14 H 0.000002 0.000000 0.000000 0.000000 -0.006448 0.011038 13 14 1 H 0.000010 -0.000004 2 C 0.002591 -0.000332 3 H 0.000155 -0.000012 4 C -0.095561 0.011038 5 H 0.002723 -0.000324 6 H 0.001238 -0.000309 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.286608 -0.006448 12 O -0.083709 0.011038 13 O 8.237981 0.215836 14 H 0.215836 0.359079 Mulliken atomic charges: 1 1 H 0.189073 2 C -0.352481 3 H 0.204183 4 C -0.352478 5 H 0.189074 6 H 0.204181 7 C 0.579097 8 O -0.462456 9 O -0.567852 10 H 0.410435 11 C 0.579097 12 O -0.462456 13 O -0.567852 14 H 0.410435 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.040776 3 H 0.000000 4 C 0.040777 5 H 0.000000 6 H 0.000000 7 C 0.579097 8 O -0.462456 9 O -0.157417 10 H 0.000000 11 C 0.579097 12 O -0.462456 13 O -0.157417 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.011747 2 C -0.013134 3 H 0.034394 4 C -0.013135 5 H 0.011751 6 H 0.034386 7 C 1.097090 8 O -0.706692 9 O -0.703914 10 H 0.280512 11 C 1.097090 12 O -0.706694 13 O -0.703912 14 H 0.280512 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.033007 3 H 0.000000 4 C 0.033002 5 H 0.000000 6 H 0.000000 7 C 1.097090 8 O -0.706692 9 O -0.423402 10 H 0.000000 11 C 1.097090 12 O -0.706694 13 O -0.423400 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4709 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0644 YY= -53.8600 ZZ= -43.8825 XY= -4.8561 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2046 YY= -9.5910 ZZ= 0.3864 XY= -4.8561 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -0.4519 XYY= 0.0001 XXY= 0.0004 XXZ= 0.9351 XZZ= -0.0001 YZZ= 0.0000 YYZ= 1.1678 XYZ= 4.9649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.8155 YYYY= -241.9672 ZZZZ= -54.8827 XXXY= -25.0700 XXXZ= 0.0045 YYYX= -10.7417 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0004 XXYY= -297.9911 XXZZ= -212.2705 YYZZ= -45.6710 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.2095 N-N= 3.645898287186D+02 E-N=-1.800501857262D+03 KE= 4.529843598359D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20161 29.02609 2 (A)--O -19.20161 29.02601 3 (A)--O -19.14620 29.02686 4 (A)--O -19.14620 29.02684 5 (A)--O -10.32808 15.88780 6 (A)--O -10.32807 15.88682 7 (A)--O -10.21147 15.88060 8 (A)--O -10.21125 15.88660 9 (A)--O -1.11109 2.48590 10 (A)--O -1.11047 2.49615 11 (A)--O -1.02094 2.83198 12 (A)--O -1.02051 2.83665 13 (A)--O -0.81145 1.47270 14 (A)--O -0.71962 1.63178 15 (A)--O -0.62665 1.94204 16 (A)--O -0.57891 1.84065 17 (A)--O -0.52046 1.51729 18 (A)--O -0.49972 1.14707 19 (A)--O -0.48903 2.33100 20 (A)--O -0.48416 2.37375 21 (A)--O -0.46027 1.92085 22 (A)--O -0.45624 1.57938 23 (A)--O -0.41347 1.66684 24 (A)--O -0.40535 2.33540 25 (A)--O -0.39279 1.53894 26 (A)--O -0.38433 2.09181 27 (A)--O -0.36385 1.28361 28 (A)--O -0.32541 2.36675 29 (A)--O -0.32381 2.36093 30 (A)--O -0.28699 2.33334 31 (A)--O -0.27866 2.45974 32 (A)--V -0.00033 2.07492 33 (A)--V 0.00977 2.13256 34 (A)--V 0.06874 1.37260 35 (A)--V 0.07464 1.30899 36 (A)--V 0.10199 1.03268 37 (A)--V 0.13716 1.05756 38 (A)--V 0.14418 1.06247 39 (A)--V 0.19680 1.45444 40 (A)--V 0.20544 1.88047 41 (A)--V 0.21816 2.33332 42 (A)--V 0.24525 2.21777 43 (A)--V 0.28337 1.94552 44 (A)--V 0.28884 2.51255 45 (A)--V 0.37480 2.32888 46 (A)--V 0.40233 2.18323 47 (A)--V 0.51450 1.92578 48 (A)--V 0.52589 2.01141 49 (A)--V 0.53674 1.91170 50 (A)--V 0.54868 2.16571 51 (A)--V 0.57678 1.98773 52 (A)--V 0.61960 2.51752 53 (A)--V 0.63937 2.08484 54 (A)--V 0.65675 3.14643 55 (A)--V 0.65897 2.75999 56 (A)--V 0.67770 2.92250 57 (A)--V 0.71529 2.65965 58 (A)--V 0.76103 2.43968 59 (A)--V 0.77167 3.08645 60 (A)--V 0.79829 2.76334 61 (A)--V 0.82004 2.75486 62 (A)--V 0.84385 2.51167 63 (A)--V 0.84487 2.54270 64 (A)--V 0.86504 2.59206 65 (A)--V 0.89126 2.56657 66 (A)--V 0.89307 2.53895 67 (A)--V 0.92375 3.02249 68 (A)--V 0.92534 2.88912 69 (A)--V 0.92948 3.10870 70 (A)--V 0.94544 3.11767 71 (A)--V 0.95786 2.86539 72 (A)--V 0.98463 2.68278 73 (A)--V 1.02177 3.38518 74 (A)--V 1.07640 2.57965 75 (A)--V 1.08190 3.11261 76 (A)--V 1.10532 2.89657 77 (A)--V 1.15485 3.24627 78 (A)--V 1.22627 3.03877 79 (A)--V 1.30057 2.46447 80 (A)--V 1.34740 2.79214 81 (A)--V 1.38985 2.59947 82 (A)--V 1.40034 2.61755 83 (A)--V 1.46497 3.05684 84 (A)--V 1.52778 2.69570 85 (A)--V 1.55678 2.76629 86 (A)--V 1.58086 2.86496 87 (A)--V 1.65823 2.80808 88 (A)--V 1.65995 3.39501 89 (A)--V 1.70084 2.81269 90 (A)--V 1.72443 2.88473 91 (A)--V 1.74376 3.30642 92 (A)--V 1.76760 2.92653 93 (A)--V 1.78070 2.89918 94 (A)--V 1.78777 2.88037 95 (A)--V 1.82663 3.05170 96 (A)--V 1.83162 3.25253 97 (A)--V 1.90082 3.44974 98 (A)--V 1.90491 3.27550 99 (A)--V 1.91434 3.25376 100 (A)--V 1.92362 3.32369 101 (A)--V 1.93530 3.25931 102 (A)--V 1.98456 3.25421 103 (A)--V 2.03360 3.31869 104 (A)--V 2.05807 3.46879 105 (A)--V 2.09182 3.64112 106 (A)--V 2.19852 3.56582 107 (A)--V 2.29645 3.66222 108 (A)--V 2.32899 3.75737 109 (A)--V 2.38497 3.79405 110 (A)--V 2.40230 3.77317 111 (A)--V 2.42211 4.06550 112 (A)--V 2.45883 3.81803 113 (A)--V 2.50345 4.03487 114 (A)--V 2.53702 4.12954 115 (A)--V 2.63102 3.89440 116 (A)--V 2.65102 3.96472 117 (A)--V 2.72262 4.88070 118 (A)--V 2.72729 4.85968 119 (A)--V 2.83208 4.65371 120 (A)--V 2.85788 4.61946 121 (A)--V 2.95039 5.11380 122 (A)--V 2.97198 5.14193 123 (A)--V 3.09159 4.75985 124 (A)--V 3.12533 4.79253 125 (A)--V 3.80162 10.49387 126 (A)--V 3.83658 10.52561 127 (A)--V 4.02979 10.52670 128 (A)--V 4.09510 10.11749 129 (A)--V 4.22606 11.37515 130 (A)--V 4.28360 10.87382 131 (A)--V 4.41369 10.37827 132 (A)--V 4.57300 10.44251 Total kinetic energy from orbitals= 4.529843598359D+02 Exact polarizability: 65.095 -0.448 53.693 0.000 0.000 34.115 Approx polarizability: 74.616 0.282 95.515 0.001 0.000 51.279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001784 0.000000342 -0.000000258 2 6 -0.000004178 -0.000004774 0.000003342 3 1 0.000000665 0.000000429 -0.000002095 4 6 0.000005835 0.000004636 -0.000000548 5 1 -0.000001076 -0.000000373 0.000001152 6 1 -0.000002510 -0.000000322 -0.000000469 7 6 0.000002021 0.000002927 -0.000000894 8 8 -0.000001467 -0.000000121 0.000001379 9 8 -0.000000163 -0.000000599 -0.000000900 10 1 0.000000408 0.000000793 -0.000000041 11 6 -0.000002601 -0.000002982 -0.000000996 12 8 0.000002007 -0.000000001 -0.000000228 13 8 -0.000000237 0.000001093 0.000000325 14 1 -0.000000489 -0.000001048 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001999 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000002( 1) 0.000000( 15) 0.000000( 29) 2 C -0.000004( 2) -0.000005( 16) 0.000003( 30) 3 H 0.000001( 3) 0.000000( 17) -0.000002( 31) 4 C 0.000006( 4) 0.000005( 18) -0.000001( 32) 5 H -0.000001( 5) 0.000000( 19) 0.000001( 33) 6 H -0.000003( 6) 0.000000( 20) 0.000000( 34) 7 C 0.000002( 7) 0.000003( 21) -0.000001( 35) 8 O -0.000001( 8) 0.000000( 22) 0.000001( 36) 9 O 0.000000( 9) -0.000001( 23) -0.000001( 37) 10 H 0.000000( 10) 0.000001( 24) 0.000000( 38) 11 C -0.000003( 11) -0.000003( 25) -0.000001( 39) 12 O 0.000002( 12) 0.000000( 26) 0.000000( 40) 13 O 0.000000( 13) 0.000001( 27) 0.000000( 41) 14 H 0.000000( 14) -0.000001( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000005835 RMS 0.000001999 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.962290648 A.U. after 9 cycles Convg = 0.5361D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20919 -19.19405 -19.15210 -19.14032 -10.33355 Alpha occ. eigenvalues -- -10.32261 -10.21311 -10.20964 -1.11777 -1.10382 Alpha occ. eigenvalues -- -1.02717 -1.01428 -0.81155 -0.71971 -0.62713 Alpha occ. eigenvalues -- -0.57836 -0.52077 -0.50017 -0.49307 -0.48024 Alpha occ. eigenvalues -- -0.46011 -0.45627 -0.41326 -0.40658 -0.39264 Alpha occ. eigenvalues -- -0.38296 -0.36366 -0.33152 -0.31769 -0.28993 Alpha occ. eigenvalues -- -0.27572 Alpha virt. eigenvalues -- -0.00261 0.01202 0.06064 0.08232 0.10227 Alpha virt. eigenvalues -- 0.13720 0.14412 0.19679 0.20530 0.21797 Alpha virt. eigenvalues -- 0.24529 0.28213 0.29022 0.37473 0.40257 Alpha virt. eigenvalues -- 0.51332 0.52677 0.53675 0.54813 0.57733 Alpha virt. eigenvalues -- 0.61958 0.63939 0.65438 0.66030 0.67880 Alpha virt. eigenvalues -- 0.71496 0.75869 0.77383 0.79825 0.81997 Alpha virt. eigenvalues -- 0.84374 0.84517 0.86486 0.89029 0.89380 Alpha virt. eigenvalues -- 0.92112 0.92749 0.92865 0.94669 0.95718 Alpha virt. eigenvalues -- 0.98606 1.02160 1.07613 1.08194 1.10562 Alpha virt. eigenvalues -- 1.15507 1.22620 1.30058 1.34758 1.38696 Alpha virt. eigenvalues -- 1.40324 1.46473 1.52713 1.55756 1.58077 Alpha virt. eigenvalues -- 1.65769 1.66018 1.69990 1.72551 1.74308 Alpha virt. eigenvalues -- 1.76798 1.78055 1.78736 1.82708 1.83208 Alpha virt. eigenvalues -- 1.90020 1.90472 1.91411 1.92420 1.93556 Alpha virt. eigenvalues -- 1.98476 2.03366 2.05770 2.09228 2.19846 Alpha virt. eigenvalues -- 2.29648 2.32842 2.38522 2.40224 2.42204 Alpha virt. eigenvalues -- 2.45908 2.50323 2.53743 2.62956 2.65248 Alpha virt. eigenvalues -- 2.71865 2.73124 2.83130 2.85865 2.94916 Alpha virt. eigenvalues -- 2.97318 3.09097 3.12604 3.80014 3.83803 Alpha virt. eigenvalues -- 4.02949 4.09524 4.22599 4.28376 4.41368 Alpha virt. eigenvalues -- 4.57305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.527595 0.359176 -0.025214 -0.033375 -0.003817 0.004225 2 C 0.359176 5.282329 0.362043 0.310718 -0.032822 -0.034373 3 H -0.025214 0.362043 0.508600 -0.034966 0.004213 -0.002182 4 C -0.033375 0.310718 -0.034966 5.278589 0.359422 0.360927 5 H -0.003817 -0.032822 0.004213 0.359422 0.527144 -0.024951 6 H 0.004225 -0.034373 -0.002182 0.360927 -0.024951 0.506682 7 C -0.020926 0.304395 -0.021808 -0.029923 -0.001823 -0.002043 8 O 0.001571 -0.091029 0.000366 0.006476 0.001503 0.007457 9 O 0.002788 -0.096329 0.001261 0.002625 0.000012 0.000160 10 H -0.000314 0.010861 -0.000298 -0.000325 -0.000004 -0.000012 11 C -0.001967 -0.030856 -0.002375 0.306502 -0.022168 -0.022251 12 O 0.001443 0.006004 0.006932 -0.090486 0.001610 0.000376 13 O 0.000007 0.002557 0.000151 -0.094769 0.002659 0.001215 14 H -0.000004 -0.000339 -0.000011 0.011214 -0.000334 -0.000320 7 8 9 10 11 12 1 H -0.020926 0.001571 0.002788 -0.000314 -0.001967 0.001443 2 C 0.304395 -0.091029 -0.096329 0.010861 -0.030856 0.006004 3 H -0.021808 0.000366 0.001261 -0.000298 -0.002375 0.006932 4 C -0.029923 0.006476 0.002625 -0.000325 0.306502 -0.090486 5 H -0.001823 0.001503 0.000012 -0.000004 -0.022168 0.001610 6 H -0.002043 0.007457 0.000160 -0.000012 -0.022251 0.000376 7 C 4.324313 0.578051 0.290356 -0.006550 0.004429 0.000460 8 O 0.578051 8.028752 -0.083500 0.010504 0.000492 -0.000001 9 O 0.290356 -0.083500 8.231217 0.218190 -0.000020 0.000000 10 H -0.006550 0.010504 0.218190 0.351234 0.000002 0.000000 11 C 0.004429 0.000492 -0.000020 0.000002 4.336486 0.578197 12 O 0.000460 -0.000001 0.000000 0.000000 0.578197 8.032036 13 O -0.000020 0.000000 0.000000 0.000000 0.282787 -0.083925 14 H 0.000002 0.000000 0.000000 0.000000 -0.006328 0.011593 13 14 1 H 0.000007 -0.000004 2 C 0.002557 -0.000339 3 H 0.000151 -0.000011 4 C -0.094769 0.011214 5 H 0.002659 -0.000334 6 H 0.001215 -0.000320 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.282787 -0.006328 12 O -0.083925 0.011593 13 O 8.244887 0.213299 14 H 0.213299 0.367191 Mulliken atomic charges: 1 1 H 0.188812 2 C -0.352334 3 H 0.203286 4 C -0.352626 5 H 0.189355 6 H 0.205089 7 C 0.581086 8 O -0.460641 9 O -0.566761 10 H 0.416713 11 C 0.577070 12 O -0.464239 13 O -0.568847 14 H 0.404037 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.039764 3 H 0.000000 4 C 0.041818 5 H 0.000000 6 H 0.000000 7 C 0.581086 8 O -0.460641 9 O -0.150048 10 H 0.000000 11 C 0.577070 12 O -0.464239 13 O -0.164810 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.011212 2 C -0.012026 3 H 0.032593 4 C -0.014323 5 H 0.012333 6 H 0.036230 7 C 1.097405 8 O -0.704696 9 O -0.705233 10 H 0.289494 11 C 1.096736 12 O -0.708677 13 O -0.702369 14 H 0.271321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.031778 3 H 0.000000 4 C 0.034241 5 H 0.000000 6 H 0.000000 7 C 1.097405 8 O -0.704696 9 O -0.415739 10 H 0.000000 11 C 1.096736 12 O -0.708677 13 O -0.431048 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3127 Y= 0.0021 Z= 0.4709 Tot= 0.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0685 YY= -53.8597 ZZ= -43.8827 XY= -4.8562 XZ= -0.0097 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2018 YY= -9.5894 ZZ= 0.3876 XY= -4.8562 XZ= -0.0097 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3438 YYY= -0.0114 ZZZ= -0.4518 XYY= -0.3280 XXY= 0.2231 XXZ= 0.9352 XZZ= -0.1289 YZZ= -0.0061 YYZ= 1.1678 XYZ= 4.9647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.9230 YYYY= -241.9670 ZZZZ= -54.8832 XXXY= -25.0681 XXXZ= -0.1571 YYYX= -10.7413 YYYZ= 0.0227 ZZZX= -0.0156 ZZZY= 0.0140 XXYY= -297.9914 XXZZ= -212.2737 YYZZ= -45.6711 XXYZ= 0.1291 YYXZ= 0.0043 ZZXY= 0.2094 N-N= 3.645898287186D+02 E-N=-1.800501555590D+03 KE= 4.529843948047D+02 Exact polarizability: 65.115 -0.448 53.695 -0.015 0.008 34.114 Approx polarizability: 74.647 0.282 95.522 -0.018 0.040 51.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037983 -0.000089081 0.000018065 2 6 0.000220398 0.000399617 -0.000035276 3 1 -0.000105716 -0.000077470 0.000006070 4 6 0.000227884 0.000396917 0.000036428 5 1 -0.000039678 -0.000093591 -0.000016153 6 1 -0.000112387 -0.000083520 -0.000008152 7 6 -0.002940718 0.000490427 0.000123899 8 8 0.001458556 -0.000127774 -0.000023540 9 8 0.001930545 -0.000798692 -0.000156713 10 1 -0.000538131 0.000206342 0.000038752 11 6 -0.002940773 0.000488875 -0.000122677 12 8 0.001463648 -0.000113534 0.000018743 13 8 0.001914953 -0.000819805 0.000162990 14 1 -0.000500597 0.000221289 -0.000042436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940773 RMS 0.000872508 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.962290658 A.U. after 9 cycles Convg = 0.5359D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20919 -19.19405 -19.15210 -19.14032 -10.33355 Alpha occ. eigenvalues -- -10.32261 -10.21311 -10.20963 -1.11777 -1.10382 Alpha occ. eigenvalues -- -1.02717 -1.01428 -0.81155 -0.71971 -0.62713 Alpha occ. eigenvalues -- -0.57836 -0.52077 -0.50017 -0.49307 -0.48024 Alpha occ. eigenvalues -- -0.46011 -0.45627 -0.41326 -0.40658 -0.39264 Alpha occ. eigenvalues -- -0.38296 -0.36366 -0.33152 -0.31769 -0.28993 Alpha occ. eigenvalues -- -0.27572 Alpha virt. eigenvalues -- -0.00261 0.01202 0.06064 0.08232 0.10227 Alpha virt. eigenvalues -- 0.13720 0.14412 0.19679 0.20530 0.21797 Alpha virt. eigenvalues -- 0.24529 0.28213 0.29022 0.37473 0.40257 Alpha virt. eigenvalues -- 0.51332 0.52677 0.53675 0.54814 0.57733 Alpha virt. eigenvalues -- 0.61958 0.63939 0.65438 0.66030 0.67880 Alpha virt. eigenvalues -- 0.71496 0.75869 0.77383 0.79825 0.81997 Alpha virt. eigenvalues -- 0.84374 0.84517 0.86486 0.89028 0.89381 Alpha virt. eigenvalues -- 0.92112 0.92748 0.92865 0.94669 0.95718 Alpha virt. eigenvalues -- 0.98606 1.02159 1.07613 1.08194 1.10561 Alpha virt. eigenvalues -- 1.15507 1.22620 1.30058 1.34758 1.38696 Alpha virt. eigenvalues -- 1.40324 1.46473 1.52713 1.55755 1.58077 Alpha virt. eigenvalues -- 1.65770 1.66017 1.69990 1.72551 1.74308 Alpha virt. eigenvalues -- 1.76798 1.78055 1.78736 1.82708 1.83208 Alpha virt. eigenvalues -- 1.90020 1.90472 1.91410 1.92420 1.93556 Alpha virt. eigenvalues -- 1.98476 2.03366 2.05771 2.09228 2.19846 Alpha virt. eigenvalues -- 2.29648 2.32842 2.38522 2.40224 2.42204 Alpha virt. eigenvalues -- 2.45908 2.50323 2.53743 2.62955 2.65248 Alpha virt. eigenvalues -- 2.71865 2.73124 2.83130 2.85865 2.94916 Alpha virt. eigenvalues -- 2.97318 3.09097 3.12604 3.80014 3.83803 Alpha virt. eigenvalues -- 4.02949 4.09524 4.22599 4.28376 4.41368 Alpha virt. eigenvalues -- 4.57305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.527145 0.359422 -0.024951 -0.032823 -0.003817 0.004214 2 C 0.359422 5.278594 0.360924 0.310718 -0.033375 -0.034966 3 H -0.024951 0.360924 0.506679 -0.034374 0.004225 -0.002182 4 C -0.032823 0.310718 -0.034374 5.282323 0.359175 0.362046 5 H -0.003817 -0.033375 0.004225 0.359175 0.527594 -0.025214 6 H 0.004214 -0.034966 -0.002182 0.362046 -0.025214 0.508603 7 C -0.022167 0.306504 -0.022251 -0.030857 -0.001967 -0.002375 8 O 0.001609 -0.090487 0.000377 0.006006 0.001443 0.006930 9 O 0.002658 -0.094771 0.001215 0.002557 0.000007 0.000151 10 H -0.000334 0.011214 -0.000320 -0.000339 -0.000004 -0.000011 11 C -0.001822 -0.029922 -0.002043 0.304393 -0.020926 -0.021808 12 O 0.001502 0.006473 0.007459 -0.091028 0.001571 0.000366 13 O 0.000012 0.002625 0.000160 -0.096327 0.002789 0.001260 14 H -0.000004 -0.000325 -0.000012 0.010861 -0.000314 -0.000298 7 8 9 10 11 12 1 H -0.022167 0.001609 0.002658 -0.000334 -0.001822 0.001502 2 C 0.306504 -0.090487 -0.094771 0.011214 -0.029922 0.006473 3 H -0.022251 0.000377 0.001215 -0.000320 -0.002043 0.007459 4 C -0.030857 0.006006 0.002557 -0.000339 0.304393 -0.091028 5 H -0.001967 0.001443 0.000007 -0.000004 -0.020926 0.001571 6 H -0.002375 0.006930 0.000151 -0.000011 -0.021808 0.000366 7 C 4.336481 0.578199 0.282787 -0.006328 0.004429 0.000492 8 O 0.578199 8.032033 -0.083924 0.011593 0.000460 -0.000001 9 O 0.282787 -0.083924 8.244889 0.213299 -0.000020 0.000000 10 H -0.006328 0.011593 0.213299 0.367191 0.000002 0.000000 11 C 0.004429 0.000460 -0.000020 0.000002 4.324318 0.578049 12 O 0.000492 -0.000001 0.000000 0.000000 0.578049 8.028755 13 O -0.000020 0.000000 0.000000 0.000000 0.290356 -0.083501 14 H 0.000002 0.000000 0.000000 0.000000 -0.006550 0.010504 13 14 1 H 0.000012 -0.000004 2 C 0.002625 -0.000325 3 H 0.000160 -0.000012 4 C -0.096327 0.010861 5 H 0.002789 -0.000314 6 H 0.001260 -0.000298 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.290356 -0.006550 12 O -0.083501 0.010504 13 O 8.231215 0.218190 14 H 0.218190 0.351234 Mulliken atomic charges: 1 1 H 0.189355 2 C -0.352629 3 H 0.205091 4 C -0.352331 5 H 0.188812 6 H 0.203284 7 C 0.577070 8 O -0.464238 9 O -0.568848 10 H 0.404037 11 C 0.581086 12 O -0.460642 13 O -0.566760 14 H 0.416712 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.041817 3 H 0.000000 4 C 0.039765 5 H 0.000000 6 H 0.000000 7 C 0.577070 8 O -0.464238 9 O -0.164810 10 H 0.000000 11 C 0.581086 12 O -0.460642 13 O -0.150047 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.012330 2 C -0.014322 3 H 0.036238 4 C -0.012027 5 H 0.011215 6 H 0.032585 7 C 1.096737 8 O -0.708675 9 O -0.702372 10 H 0.271321 11 C 1.097404 12 O -0.704698 13 O -0.705231 14 H 0.289494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.034246 3 H 0.000000 4 C 0.031773 5 H 0.000000 6 H 0.000000 7 C 1.096737 8 O -0.708675 9 O -0.431051 10 H 0.000000 11 C 1.097404 12 O -0.704698 13 O -0.415736 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3127 Y= -0.0021 Z= 0.4710 Tot= 0.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0685 YY= -53.8597 ZZ= -43.8827 XY= -4.8562 XZ= 0.0099 YZ= -0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2018 YY= -9.5894 ZZ= 0.3876 XY= -4.8562 XZ= 0.0099 YZ= -0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3441 YYY= 0.0114 ZZZ= -0.4518 XYY= 0.3282 XXY= -0.2224 XXZ= 0.9352 XZZ= 0.1287 YZZ= 0.0060 YYZ= 1.1678 XYZ= 4.9647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.9229 YYYY= -241.9670 ZZZZ= -54.8832 XXXY= -25.0680 XXXZ= 0.1662 YYYX= -10.7413 YYYZ= -0.0238 ZZZX= 0.0158 ZZZY= -0.0132 XXYY= -297.9914 XXZZ= -212.2737 YYZZ= -45.6711 XXYZ= -0.1288 YYXZ= -0.0038 ZZXY= 0.2094 N-N= 3.645898287186D+02 E-N=-1.800501555791D+03 KE= 4.529843947819D+02 Exact polarizability: 65.115 -0.448 53.695 0.016 -0.008 34.114 Approx polarizability: 74.647 0.282 95.522 0.020 -0.040 51.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039754 0.000093720 -0.000016341 2 6 -0.000227714 -0.000397013 0.000037347 3 1 0.000112199 0.000083315 -0.000008326 4 6 -0.000220263 -0.000399639 -0.000036404 5 1 0.000038087 0.000089209 0.000018310 6 1 0.000105486 0.000077246 0.000006282 7 6 0.002940612 -0.000488393 -0.000124457 8 8 -0.001463671 0.000113405 0.000019139 9 8 -0.001914539 0.000819723 0.000163764 10 1 0.000500333 -0.000221420 -0.000042508 11 6 0.002940554 -0.000489884 0.000126006 12 8 -0.001458580 0.000127634 -0.000023988 13 8 -0.001930124 0.000798577 -0.000157636 14 1 0.000537868 -0.000206480 0.000038811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940612 RMS 0.000872437 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.962270291 A.U. after 10 cycles Convg = 0.3387D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20231 -19.20092 -19.14709 -19.14532 -10.32850 Alpha occ. eigenvalues -- -10.32765 -10.21246 -10.21027 -1.11113 -1.11046 Alpha occ. eigenvalues -- -1.02123 -1.02021 -0.81146 -0.71962 -0.62667 Alpha occ. eigenvalues -- -0.57890 -0.52047 -0.49974 -0.48914 -0.48412 Alpha occ. eigenvalues -- -0.46025 -0.45625 -0.41349 -0.40533 -0.39279 Alpha occ. eigenvalues -- -0.38432 -0.36384 -0.32544 -0.32377 -0.28709 Alpha occ. eigenvalues -- -0.27856 Alpha virt. eigenvalues -- -0.00034 0.00977 0.06870 0.07466 0.10180 Alpha virt. eigenvalues -- 0.13731 0.14410 0.19686 0.20549 0.21817 Alpha virt. eigenvalues -- 0.24525 0.28336 0.28885 0.37478 0.40234 Alpha virt. eigenvalues -- 0.51449 0.52589 0.53673 0.54865 0.57678 Alpha virt. eigenvalues -- 0.61961 0.63936 0.65657 0.65915 0.67770 Alpha virt. eigenvalues -- 0.71528 0.76097 0.77173 0.79823 0.81990 Alpha virt. eigenvalues -- 0.84319 0.84563 0.86507 0.89066 0.89370 Alpha virt. eigenvalues -- 0.92247 0.92635 0.92967 0.94553 0.95776 Alpha virt. eigenvalues -- 0.98475 1.02177 1.07639 1.08184 1.10535 Alpha virt. eigenvalues -- 1.15491 1.22627 1.30056 1.34741 1.38985 Alpha virt. eigenvalues -- 1.40034 1.46496 1.52776 1.55679 1.58085 Alpha virt. eigenvalues -- 1.65822 1.65995 1.70079 1.72448 1.74374 Alpha virt. eigenvalues -- 1.76760 1.78068 1.78775 1.82664 1.83163 Alpha virt. eigenvalues -- 1.90080 1.90491 1.91434 1.92362 1.93531 Alpha virt. eigenvalues -- 1.98457 2.03359 2.05807 2.09182 2.19851 Alpha virt. eigenvalues -- 2.29646 2.32897 2.38498 2.40230 2.42211 Alpha virt. eigenvalues -- 2.45883 2.50344 2.53702 2.63100 2.65105 Alpha virt. eigenvalues -- 2.72256 2.72734 2.83207 2.85788 2.95028 Alpha virt. eigenvalues -- 2.97210 3.09159 3.12533 3.80161 3.83658 Alpha virt. eigenvalues -- 4.02979 4.09509 4.22606 4.28360 4.41369 Alpha virt. eigenvalues -- 4.57300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.534547 0.358194 -0.026121 -0.032889 -0.003815 0.004208 2 C 0.358194 5.282902 0.360349 0.310732 -0.033302 -0.034899 3 H -0.026121 0.360349 0.515344 -0.034408 0.004228 -0.002180 4 C -0.032889 0.310732 -0.034408 5.277723 0.360362 0.362583 5 H -0.003815 -0.033302 0.004228 0.360362 0.520297 -0.024059 6 H 0.004208 -0.034899 -0.002180 0.362583 -0.024059 0.500037 7 C -0.021741 0.304530 -0.022229 -0.030551 -0.001816 -0.002005 8 O 0.001572 -0.090340 0.000346 0.006325 0.001419 0.007022 9 O 0.002861 -0.096037 0.001331 0.002566 0.000010 0.000156 10 H -0.000328 0.011035 -0.000313 -0.000329 -0.000004 -0.000011 11 C -0.001979 -0.030206 -0.002434 0.306651 -0.021360 -0.021842 12 O 0.001527 0.006152 0.007361 -0.091175 0.001608 0.000397 13 O 0.000009 0.002617 0.000155 -0.095101 0.002588 0.001148 14 H -0.000004 -0.000335 -0.000012 0.011042 -0.000320 -0.000304 7 8 9 10 11 12 1 H -0.021741 0.001572 0.002861 -0.000328 -0.001979 0.001527 2 C 0.304530 -0.090340 -0.096037 0.011035 -0.030206 0.006152 3 H -0.022229 0.000346 0.001331 -0.000313 -0.002434 0.007361 4 C -0.030551 0.006325 0.002566 -0.000329 0.306651 -0.091175 5 H -0.001816 0.001419 0.000010 -0.000004 -0.021360 0.001608 6 H -0.002005 0.007022 0.000156 -0.000011 -0.021842 0.000397 7 C 4.332356 0.580108 0.283090 -0.006405 0.004427 0.000480 8 O 0.580108 8.020253 -0.083774 0.011227 0.000473 -0.000001 9 O 0.283090 -0.083774 8.247318 0.215911 -0.000020 0.000000 10 H -0.006405 0.011227 0.215911 0.358046 0.000002 0.000000 11 C 0.004427 0.000473 -0.000020 0.000002 4.328170 0.576124 12 O 0.000480 -0.000001 0.000000 0.000000 0.576124 8.040582 13 O -0.000020 0.000000 0.000000 0.000000 0.290086 -0.083640 14 H 0.000002 0.000000 0.000000 0.000000 -0.006486 0.010849 13 14 1 H 0.000009 -0.000004 2 C 0.002617 -0.000335 3 H 0.000155 -0.000012 4 C -0.095101 0.011042 5 H 0.002588 -0.000320 6 H 0.001148 -0.000304 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.290086 -0.006486 12 O -0.083640 0.010849 13 O 8.228682 0.215753 14 H 0.215753 0.360112 Mulliken atomic charges: 1 1 H 0.183961 2 C -0.351391 3 H 0.198583 4 C -0.353529 5 H 0.194162 6 H 0.209750 7 C 0.579774 8 O -0.454629 9 O -0.573412 10 H 0.411168 11 C 0.578395 12 O -0.470263 13 O -0.562275 14 H 0.409704 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.031153 3 H 0.000000 4 C 0.050384 5 H 0.000000 6 H 0.000000 7 C 0.579774 8 O -0.454629 9 O -0.162243 10 H 0.000000 11 C 0.578395 12 O -0.470263 13 O -0.152570 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.006873 2 C -0.008535 3 H 0.029471 4 C -0.017706 5 H 0.016610 6 H 0.039249 7 C 1.093710 8 O -0.696546 9 O -0.709320 10 H 0.281084 11 C 1.100493 12 O -0.716813 13 O -0.698522 14 H 0.279952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.027809 3 H 0.000000 4 C 0.038153 5 H 0.000000 6 H 0.000000 7 C 1.093710 8 O -0.696546 9 O -0.428236 10 H 0.000000 11 C 1.100493 12 O -0.716813 13 O -0.418570 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= -0.2579 Z= 0.4709 Tot= 0.5369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0638 YY= -53.8604 ZZ= -43.8829 XY= -4.8560 XZ= 0.0515 YZ= 0.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2052 YY= -9.5914 ZZ= 0.3862 XY= -4.8560 XZ= 0.0515 YZ= 0.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2369 YYY= -0.7701 ZZZ= -0.4520 XYY= -0.1027 XXY= -1.1116 XXZ= 0.9351 XZZ= 0.0236 YZZ= -0.1879 YYZ= 1.1678 XYZ= 4.9649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.8103 YYYY= -241.9704 ZZZZ= -54.8841 XXXY= -25.0704 XXXZ= 0.3795 YYYX= -10.7414 YYYZ= 0.0485 ZZZX= 0.0757 ZZZY= -0.0120 XXYY= -297.9913 XXZZ= -212.2709 YYZZ= -45.6721 XXYZ= 0.0466 YYXZ= 0.1436 ZZXY= 0.2096 N-N= 3.645898287186D+02 E-N=-1.800501752101D+03 KE= 4.529843396695D+02 Exact polarizability: 65.093 -0.447 53.693 0.008 0.001 34.114 Approx polarizability: 74.619 0.282 95.517 0.027 0.023 51.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013723 -0.000045257 0.000152156 2 6 0.000174949 0.000049843 -0.000025953 3 1 0.000014403 -0.000058279 -0.000113795 4 6 0.000190455 0.000069412 0.000022723 5 1 -0.000015976 -0.000061365 -0.000146870 6 1 0.000011919 -0.000076329 0.000110726 7 6 0.000317118 -0.002692537 -0.000413282 8 8 0.000358300 0.001850608 0.000241049 9 8 -0.000958852 0.001334039 0.000117954 10 1 0.000103957 -0.000434302 0.000045981 11 6 0.000305314 -0.002707946 0.000417163 12 8 0.000363173 0.001889038 -0.000245150 13 8 -0.000954374 0.001316208 -0.000116457 14 1 0.000103338 -0.000433135 -0.000046245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707946 RMS 0.000822683 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.962270287 A.U. after 10 cycles Convg = 0.3387D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20231 -19.20092 -19.14709 -19.14532 -10.32850 Alpha occ. eigenvalues -- -10.32765 -10.21246 -10.21027 -1.11113 -1.11046 Alpha occ. eigenvalues -- -1.02123 -1.02021 -0.81146 -0.71962 -0.62667 Alpha occ. eigenvalues -- -0.57890 -0.52047 -0.49974 -0.48914 -0.48412 Alpha occ. eigenvalues -- -0.46025 -0.45625 -0.41349 -0.40533 -0.39279 Alpha occ. eigenvalues -- -0.38432 -0.36384 -0.32544 -0.32377 -0.28709 Alpha occ. eigenvalues -- -0.27856 Alpha virt. eigenvalues -- -0.00034 0.00977 0.06870 0.07466 0.10180 Alpha virt. eigenvalues -- 0.13730 0.14410 0.19686 0.20549 0.21817 Alpha virt. eigenvalues -- 0.24525 0.28336 0.28885 0.37478 0.40234 Alpha virt. eigenvalues -- 0.51449 0.52589 0.53673 0.54865 0.57678 Alpha virt. eigenvalues -- 0.61961 0.63936 0.65657 0.65915 0.67770 Alpha virt. eigenvalues -- 0.71528 0.76097 0.77173 0.79823 0.81990 Alpha virt. eigenvalues -- 0.84320 0.84563 0.86507 0.89066 0.89370 Alpha virt. eigenvalues -- 0.92247 0.92635 0.92967 0.94553 0.95776 Alpha virt. eigenvalues -- 0.98475 1.02177 1.07639 1.08184 1.10535 Alpha virt. eigenvalues -- 1.15491 1.22627 1.30056 1.34741 1.38985 Alpha virt. eigenvalues -- 1.40034 1.46496 1.52776 1.55679 1.58085 Alpha virt. eigenvalues -- 1.65822 1.65995 1.70079 1.72448 1.74374 Alpha virt. eigenvalues -- 1.76760 1.78068 1.78775 1.82664 1.83163 Alpha virt. eigenvalues -- 1.90080 1.90491 1.91434 1.92362 1.93531 Alpha virt. eigenvalues -- 1.98457 2.03359 2.05807 2.09182 2.19851 Alpha virt. eigenvalues -- 2.29646 2.32897 2.38498 2.40230 2.42211 Alpha virt. eigenvalues -- 2.45883 2.50344 2.53702 2.63100 2.65105 Alpha virt. eigenvalues -- 2.72256 2.72735 2.83207 2.85788 2.95028 Alpha virt. eigenvalues -- 2.97210 3.09159 3.12533 3.80161 3.83658 Alpha virt. eigenvalues -- 4.02979 4.09509 4.22606 4.28360 4.41369 Alpha virt. eigenvalues -- 4.57300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.520300 0.360363 -0.024059 -0.033303 -0.003815 0.004228 2 C 0.360363 5.277729 0.362580 0.310732 -0.032889 -0.034407 3 H -0.024059 0.362580 0.500033 -0.034900 0.004208 -0.002180 4 C -0.033303 0.310732 -0.034900 5.282896 0.358193 0.360351 5 H -0.003815 -0.032889 0.004208 0.358193 0.534547 -0.026121 6 H 0.004228 -0.034407 -0.002180 0.360351 -0.026121 0.515346 7 C -0.021359 0.306653 -0.021842 -0.030207 -0.001979 -0.002434 8 O 0.001607 -0.091177 0.000398 0.006154 0.001527 0.007359 9 O 0.002587 -0.095103 0.001148 0.002617 0.000009 0.000155 10 H -0.000320 0.011042 -0.000304 -0.000335 -0.000004 -0.000012 11 C -0.001816 -0.030550 -0.002004 0.304528 -0.021741 -0.022229 12 O 0.001418 0.006323 0.007023 -0.090338 0.001572 0.000345 13 O 0.000010 0.002566 0.000156 -0.096035 0.002862 0.001330 14 H -0.000004 -0.000329 -0.000011 0.011035 -0.000328 -0.000313 7 8 9 10 11 12 1 H -0.021359 0.001607 0.002587 -0.000320 -0.001816 0.001418 2 C 0.306653 -0.091177 -0.095103 0.011042 -0.030550 0.006323 3 H -0.021842 0.000398 0.001148 -0.000304 -0.002004 0.007023 4 C -0.030207 0.006154 0.002617 -0.000335 0.304528 -0.090338 5 H -0.001979 0.001527 0.000009 -0.000004 -0.021741 0.001572 6 H -0.002434 0.007359 0.000155 -0.000012 -0.022229 0.000345 7 C 4.328165 0.576127 0.290086 -0.006486 0.004427 0.000473 8 O 0.576127 8.040579 -0.083639 0.010849 0.000480 -0.000001 9 O 0.290086 -0.083639 8.228684 0.215753 -0.000020 0.000000 10 H -0.006486 0.010849 0.215753 0.360111 0.000002 0.000000 11 C 0.004427 0.000480 -0.000020 0.000002 4.332361 0.580106 12 O 0.000473 -0.000001 0.000000 0.000000 0.580106 8.020256 13 O -0.000020 0.000000 0.000000 0.000000 0.283090 -0.083775 14 H 0.000002 0.000000 0.000000 0.000000 -0.006405 0.011227 13 14 1 H 0.000010 -0.000004 2 C 0.002566 -0.000329 3 H 0.000156 -0.000011 4 C -0.096035 0.011035 5 H 0.002862 -0.000328 6 H 0.001330 -0.000313 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.283090 -0.006405 12 O -0.083775 0.011227 13 O 8.247316 0.215911 14 H 0.215911 0.358047 Mulliken atomic charges: 1 1 H 0.194161 2 C -0.353531 3 H 0.209753 4 C -0.351388 5 H 0.183960 6 H 0.198582 7 C 0.578395 8 O -0.470263 9 O -0.562276 10 H 0.409705 11 C 0.579774 12 O -0.454629 13 O -0.573411 14 H 0.411168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.050383 3 H 0.000000 4 C 0.031154 5 H 0.000000 6 H 0.000000 7 C 0.578395 8 O -0.470263 9 O -0.152571 10 H 0.000000 11 C 0.579774 12 O -0.454629 13 O -0.162242 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.016606 2 C -0.017705 3 H 0.039257 4 C -0.008536 5 H 0.006876 6 H 0.029463 7 C 1.100494 8 O -0.716811 9 O -0.698525 10 H 0.279953 11 C 1.093709 12 O -0.696548 13 O -0.709318 14 H 0.281084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.038158 3 H 0.000000 4 C 0.027804 5 H 0.000000 6 H 0.000000 7 C 1.100494 8 O -0.716811 9 O -0.418572 10 H 0.000000 11 C 1.093709 12 O -0.696548 13 O -0.428234 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.2579 Z= 0.4709 Tot= 0.5369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0638 YY= -53.8604 ZZ= -43.8829 XY= -4.8560 XZ= -0.0513 YZ= -0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2052 YY= -9.5914 ZZ= 0.3862 XY= -4.8560 XZ= -0.0513 YZ= -0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2366 YYY= 0.7701 ZZZ= -0.4520 XYY= 0.1029 XXY= 1.1124 XXZ= 0.9351 XZZ= -0.0238 YZZ= 0.1878 YYZ= 1.1678 XYZ= 4.9649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.8102 YYYY= -241.9704 ZZZZ= -54.8841 XXXY= -25.0704 XXXZ= -0.3704 YYYX= -10.7414 YYYZ= -0.0496 ZZZX= -0.0755 ZZZY= 0.0128 XXYY= -297.9913 XXZZ= -212.2709 YYZZ= -45.6721 XXYZ= -0.0463 YYXZ= -0.1430 ZZXY= 0.2097 N-N= 3.645898287186D+02 E-N=-1.800501752039D+03 KE= 4.529843396345D+02 Exact polarizability: 65.093 -0.447 53.693 -0.007 -0.001 34.114 Approx polarizability: 74.618 0.282 95.517 -0.026 -0.023 51.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016063 0.000061533 -0.000147079 2 6 -0.000190308 -0.000069485 0.000023716 3 1 -0.000012119 0.000076087 0.000110541 4 6 -0.000174791 -0.000049887 -0.000027010 5 1 0.000013815 0.000045343 0.000152383 6 1 -0.000014622 0.000058092 -0.000113593 7 6 -0.000305499 0.002708481 0.000415188 8 8 -0.000363191 -0.001889173 -0.000244737 9 8 0.000954801 -0.001316329 -0.000115557 10 1 -0.000103599 0.000433002 -0.000046308 11 6 -0.000317259 0.002693027 -0.000411369 12 8 -0.000358330 -0.001850742 0.000240619 13 8 0.000959260 -0.001334114 0.000117155 14 1 -0.000104222 0.000434166 0.000046049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708481 RMS 0.000822752 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.961885230 A.U. after 9 cycles Convg = 0.2497D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 50.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20176 -19.20176 -19.14604 -19.14604 -10.32801 Alpha occ. eigenvalues -- -10.32801 -10.21172 -10.21149 -1.11113 -1.11050 Alpha occ. eigenvalues -- -1.02086 -1.02043 -0.81165 -0.71978 -0.62682 Alpha occ. eigenvalues -- -0.57910 -0.52052 -0.49999 -0.48884 -0.48409 Alpha occ. eigenvalues -- -0.46033 -0.45630 -0.41368 -0.40537 -0.39295 Alpha occ. eigenvalues -- -0.38432 -0.36412 -0.32538 -0.32376 -0.28683 Alpha occ. eigenvalues -- -0.27848 Alpha virt. eigenvalues -- -0.00031 0.00983 0.06866 0.07453 0.10100 Alpha virt. eigenvalues -- 0.13697 0.14452 0.19563 0.20616 0.21777 Alpha virt. eigenvalues -- 0.24521 0.28342 0.28872 0.37476 0.40244 Alpha virt. eigenvalues -- 0.51429 0.52538 0.53626 0.54849 0.57722 Alpha virt. eigenvalues -- 0.61950 0.63932 0.65700 0.65875 0.67776 Alpha virt. eigenvalues -- 0.71522 0.76089 0.77131 0.79811 0.82032 Alpha virt. eigenvalues -- 0.84364 0.84540 0.86492 0.89145 0.89293 Alpha virt. eigenvalues -- 0.92374 0.92552 0.92921 0.94439 0.95764 Alpha virt. eigenvalues -- 0.98456 1.02210 1.07595 1.08230 1.10569 Alpha virt. eigenvalues -- 1.15516 1.22593 1.30056 1.34712 1.38986 Alpha virt. eigenvalues -- 1.40036 1.46480 1.52780 1.55675 1.58078 Alpha virt. eigenvalues -- 1.65825 1.65990 1.70060 1.72424 1.74386 Alpha virt. eigenvalues -- 1.76765 1.78079 1.78800 1.82676 1.83180 Alpha virt. eigenvalues -- 1.90074 1.90500 1.91423 1.92354 1.93521 Alpha virt. eigenvalues -- 1.98454 2.03351 2.05815 2.09180 2.19835 Alpha virt. eigenvalues -- 2.29625 2.32881 2.38473 2.40222 2.42199 Alpha virt. eigenvalues -- 2.45876 2.50339 2.53692 2.63116 2.65111 Alpha virt. eigenvalues -- 2.72248 2.72717 2.83210 2.85778 2.95074 Alpha virt. eigenvalues -- 2.97226 3.09160 3.12534 3.80153 3.83643 Alpha virt. eigenvalues -- 4.02996 4.09502 4.22618 4.28362 4.41359 Alpha virt. eigenvalues -- 4.57284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.537227 0.358096 -0.025174 -0.034047 -0.003919 0.004230 2 C 0.358096 5.280723 0.362216 0.310841 -0.034047 -0.033717 3 H -0.025174 0.362216 0.499328 -0.033718 0.004230 -0.002170 4 C -0.034047 0.310841 -0.033718 5.280717 0.358096 0.362219 5 H -0.003919 -0.034047 0.004230 0.358096 0.537225 -0.025174 6 H 0.004230 -0.033717 -0.002170 0.362219 -0.025174 0.499329 7 C -0.021905 0.305389 -0.021577 -0.030385 -0.001795 -0.002330 8 O 0.001639 -0.090721 0.000327 0.006306 0.001495 0.007119 9 O 0.002739 -0.095701 0.001252 0.002596 0.000009 0.000154 10 H -0.000331 0.011040 -0.000302 -0.000333 -0.000004 -0.000012 11 C -0.001794 -0.030383 -0.002329 0.305387 -0.021906 -0.021577 12 O 0.001494 0.006304 0.007121 -0.090720 0.001640 0.000327 13 O 0.000009 0.002595 0.000154 -0.095699 0.002740 0.001251 14 H -0.000004 -0.000333 -0.000012 0.011040 -0.000331 -0.000302 7 8 9 10 11 12 1 H -0.021905 0.001639 0.002739 -0.000331 -0.001794 0.001494 2 C 0.305389 -0.090721 -0.095701 0.011040 -0.030383 0.006304 3 H -0.021577 0.000327 0.001252 -0.000302 -0.002329 0.007121 4 C -0.030385 0.006306 0.002596 -0.000333 0.305387 -0.090720 5 H -0.001795 0.001495 0.000009 -0.000004 -0.021906 0.001640 6 H -0.002330 0.007119 0.000154 -0.000012 -0.021577 0.000327 7 C 4.330518 0.578438 0.286028 -0.006450 0.004453 0.000477 8 O 0.578438 8.028443 -0.083705 0.011071 0.000477 -0.000001 9 O 0.286028 -0.083705 8.239774 0.215884 -0.000020 0.000000 10 H -0.006450 0.011071 0.215884 0.358782 0.000002 0.000000 11 C 0.004453 0.000477 -0.000020 0.000002 4.330523 0.578436 12 O 0.000477 -0.000001 0.000000 0.000000 0.578436 8.028446 13 O -0.000020 0.000000 0.000000 0.000000 0.286027 -0.083706 14 H 0.000002 0.000000 0.000000 0.000000 -0.006450 0.011071 13 14 1 H 0.000009 -0.000004 2 C 0.002595 -0.000333 3 H 0.000154 -0.000012 4 C -0.095699 0.011040 5 H 0.002740 -0.000331 6 H 0.001251 -0.000302 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.286027 -0.006450 12 O -0.083706 0.011071 13 O 8.239773 0.215884 14 H 0.215884 0.358783 Mulliken atomic charges: 1 1 H 0.181739 2 C -0.352302 3 H 0.210652 4 C -0.352300 5 H 0.181740 6 H 0.210651 7 C 0.579157 8 O -0.460889 9 O -0.569009 10 H 0.410652 11 C 0.579157 12 O -0.460889 13 O -0.569009 14 H 0.410651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.040088 3 H 0.000000 4 C 0.040091 5 H 0.000000 6 H 0.000000 7 C 0.579157 8 O -0.460889 9 O -0.158358 10 H 0.000000 11 C 0.579157 12 O -0.460889 13 O -0.158357 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.006340 2 C -0.012581 3 H 0.038832 4 C -0.012583 5 H 0.006345 6 H 0.038826 7 C 1.096444 8 O -0.704695 9 O -0.705071 10 H 0.280731 11 C 1.096444 12 O -0.704696 13 O -0.705069 14 H 0.280731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.032592 3 H 0.000000 4 C 0.032588 5 H 0.000000 6 H 0.000000 7 C 1.096444 8 O -0.704695 9 O -0.424339 10 H 0.000000 11 C 1.096444 12 O -0.704696 13 O -0.424337 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3070 Tot= 0.3070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0683 YY= -53.8468 ZZ= -43.9023 XY= -4.8048 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2042 YY= -9.5743 ZZ= 0.3702 XY= -4.8048 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -0.7329 XYY= 0.0001 XXY= 0.0004 XXZ= 0.4370 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.9316 XYZ= 4.9886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.9267 YYYY= -241.9060 ZZZZ= -54.9777 XXXY= -24.6989 XXXZ= 0.0045 YYYX= -10.6067 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0004 XXYY= -297.9447 XXZZ= -212.2942 YYZZ= -45.6890 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.2964 N-N= 3.645898287186D+02 E-N=-1.800498449184D+03 KE= 4.529842030606D+02 Exact polarizability: 65.077 -0.439 53.695 0.000 0.000 34.135 Approx polarizability: 74.592 0.308 95.538 0.001 0.000 51.314 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006020 0.000117431 0.000033127 2 6 0.000006945 -0.000014291 -0.000211563 3 1 0.000005517 -0.000094189 -0.000023727 4 6 -0.000006742 0.000014258 -0.000212580 5 1 0.000006107 -0.000117308 0.000033296 6 1 -0.000005720 0.000093969 -0.000023486 7 6 0.000064110 -0.000418768 -0.000577826 8 8 0.000084659 0.000244042 0.000672673 9 8 -0.000191304 0.000121731 0.000744845 10 1 0.000024641 0.000045309 -0.000637595 11 6 -0.000064398 0.000419317 -0.000575906 12 8 -0.000084669 -0.000244191 0.000672262 13 8 0.000191778 -0.000121870 0.000744011 14 1 -0.000024903 -0.000045439 -0.000637530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744845 RMS 0.000317423 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 364.5898287186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 364.5898287186 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) = -456.962585430 A.U. after 9 cycles Convg = 0.2623D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 50.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20146 -19.20146 -19.14637 -19.14637 -10.32815 Alpha occ. eigenvalues -- -10.32815 -10.21124 -10.21102 -1.11107 -1.11044 Alpha occ. eigenvalues -- -1.02102 -1.02060 -0.81127 -0.71947 -0.62649 Alpha occ. eigenvalues -- -0.57873 -0.52041 -0.49947 -0.48922 -0.48424 Alpha occ. eigenvalues -- -0.46021 -0.45619 -0.41326 -0.40534 -0.39263 Alpha occ. eigenvalues -- -0.38435 -0.36359 -0.32545 -0.32386 -0.28715 Alpha occ. eigenvalues -- -0.27885 Alpha virt. eigenvalues -- -0.00037 0.00971 0.06882 0.07473 0.10275 Alpha virt. eigenvalues -- 0.13720 0.14408 0.19803 0.20478 0.21859 Alpha virt. eigenvalues -- 0.24529 0.28331 0.28895 0.37482 0.40221 Alpha virt. eigenvalues -- 0.51467 0.52637 0.53723 0.54885 0.57636 Alpha virt. eigenvalues -- 0.61970 0.63942 0.65651 0.65918 0.67764 Alpha virt. eigenvalues -- 0.71536 0.76115 0.77201 0.79846 0.81975 Alpha virt. eigenvalues -- 0.84402 0.84432 0.86514 0.89108 0.89321 Alpha virt. eigenvalues -- 0.92378 0.92514 0.92978 0.94655 0.95809 Alpha virt. eigenvalues -- 0.98470 1.02144 1.07686 1.08150 1.10495 Alpha virt. eigenvalues -- 1.15454 1.22661 1.30056 1.34768 1.38983 Alpha virt. eigenvalues -- 1.40032 1.46513 1.52775 1.55681 1.58093 Alpha virt. eigenvalues -- 1.65821 1.66000 1.70107 1.72462 1.74364 Alpha virt. eigenvalues -- 1.76754 1.78060 1.78753 1.82649 1.83144 Alpha virt. eigenvalues -- 1.90089 1.90481 1.91444 1.92369 1.93539 Alpha virt. eigenvalues -- 1.98458 2.03367 2.05800 2.09184 2.19868 Alpha virt. eigenvalues -- 2.29665 2.32916 2.38520 2.40237 2.42221 Alpha virt. eigenvalues -- 2.45890 2.50350 2.53711 2.63087 2.65093 Alpha virt. eigenvalues -- 2.72275 2.72741 2.83206 2.85797 2.95004 Alpha virt. eigenvalues -- 2.97170 3.09157 3.12531 3.80171 3.83673 Alpha virt. eigenvalues -- 4.02961 4.09517 4.22594 4.28357 4.41378 Alpha virt. eigenvalues -- 4.57315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.517680 0.360412 -0.024976 -0.032168 -0.003714 0.004206 2 C 0.360412 5.279753 0.360711 0.310827 -0.032168 -0.035619 3 H -0.024976 0.360711 0.516050 -0.035619 0.004206 -0.002190 4 C -0.032168 0.310827 -0.035619 5.279747 0.360411 0.360713 5 H -0.003714 -0.032168 0.004206 0.360411 0.517680 -0.024976 6 H 0.004206 -0.035619 -0.002190 0.360713 -0.024976 0.516055 7 C -0.021195 0.305818 -0.022497 -0.030391 -0.001994 -0.002099 8 O 0.001542 -0.090804 0.000417 0.006180 0.001450 0.007258 9 O 0.002705 -0.095419 0.001223 0.002587 0.000010 0.000157 10 H -0.000317 0.011035 -0.000316 -0.000332 -0.000004 -0.000012 11 C -0.001994 -0.030390 -0.002098 0.305816 -0.021196 -0.022498 12 O 0.001449 0.006178 0.007260 -0.090803 0.001543 0.000417 13 O 0.000010 0.002587 0.000157 -0.095417 0.002705 0.001222 14 H -0.000004 -0.000332 -0.000012 0.011035 -0.000317 -0.000316 7 8 9 10 11 12 1 H -0.021195 0.001542 0.002705 -0.000317 -0.001994 0.001449 2 C 0.305818 -0.090804 -0.095419 0.011035 -0.030390 0.006178 3 H -0.022497 0.000417 0.001223 -0.000316 -0.002098 0.007260 4 C -0.030391 0.006180 0.002587 -0.000332 0.305816 -0.090803 5 H -0.001994 0.001450 0.000010 -0.000004 -0.021196 0.001543 6 H -0.002099 0.007258 0.000157 -0.000012 -0.022498 0.000417 7 C 4.329964 0.577821 0.287147 -0.006444 0.004403 0.000475 8 O 0.577821 8.032367 -0.083704 0.011005 0.000475 -0.000001 9 O 0.287147 -0.083704 8.236214 0.215788 -0.000020 0.000000 10 H -0.006444 0.011005 0.215788 0.359371 0.000002 0.000000 11 C 0.004403 0.000475 -0.000020 0.000002 4.329969 0.577818 12 O 0.000475 -0.000001 0.000000 0.000000 0.577818 8.032370 13 O -0.000020 0.000000 0.000000 0.000000 0.287147 -0.083705 14 H 0.000002 0.000000 0.000000 0.000000 -0.006445 0.011005 13 14 1 H 0.000010 -0.000004 2 C 0.002587 -0.000332 3 H 0.000157 -0.000012 4 C -0.095417 0.011035 5 H 0.002705 -0.000317 6 H 0.001222 -0.000316 7 C -0.000020 0.000002 8 O 0.000000 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.287147 -0.006445 12 O -0.083705 0.011005 13 O 8.236212 0.215788 14 H 0.215788 0.359371 Mulliken atomic charges: 1 1 H 0.196365 2 C -0.352588 3 H 0.197683 4 C -0.352586 5 H 0.196364 6 H 0.197680 7 C 0.579012 8 O -0.464007 9 O -0.566687 10 H 0.410223 11 C 0.579012 12 O -0.464007 13 O -0.566686 14 H 0.410223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.041459 3 H 0.000000 4 C 0.041458 5 H 0.000000 6 H 0.000000 7 C 0.579012 8 O -0.464007 9 O -0.156464 10 H 0.000000 11 C 0.579012 12 O -0.464007 13 O -0.156463 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.017130 2 C -0.013651 3 H 0.029899 4 C -0.013650 5 H 0.017132 6 H 0.029891 7 C 1.097799 8 O -0.708686 9 O -0.702796 10 H 0.280308 11 C 1.097798 12 O -0.708688 13 O -0.702794 14 H 0.280308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.033379 3 H 0.000000 4 C 0.033373 5 H 0.000000 6 H 0.000000 7 C 1.097799 8 O -0.708686 9 O -0.422488 10 H 0.000000 11 C 1.097798 12 O -0.708688 13 O -0.422486 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1303.7241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6347 Tot= 0.6347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0597 YY= -53.8737 ZZ= -43.8638 XY= -4.9071 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2060 YY= -9.6080 ZZ= 0.4019 XY= -4.9071 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= -0.1715 XYY= 0.0001 XXY= 0.0004 XXZ= 1.4331 XZZ= -0.0001 YZZ= 0.0000 YYZ= 1.4037 XYZ= 4.9411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.6945 YYYY= -242.0322 ZZZZ= -54.7921 XXXY= -25.4409 XXXZ= 0.0045 YYYX= -10.8755 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0004 XXYY= -298.0367 XXZZ= -212.2483 YYZZ= -45.6555 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.1231 N-N= 3.645898287186D+02 E-N=-1.800504928162D+03 KE= 4.529844565653D+02 Exact polarizability: 65.107 -0.455 53.692 0.000 0.000 34.093 Approx polarizability: 74.641 0.256 95.494 0.001 0.000 51.247 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007767 -0.000107837 -0.000018114 2 6 -0.000017985 -0.000007227 0.000206767 3 1 -0.000003897 0.000103103 0.000013843 4 6 0.000018086 0.000007143 0.000205746 5 1 -0.000007674 0.000107972 -0.000017853 6 1 0.000003680 -0.000103314 0.000013985 7 6 -0.000061904 0.000424486 0.000579324 8 8 -0.000085382 -0.000250107 -0.000677991 9 8 0.000190006 -0.000120998 -0.000740816 10 1 -0.000022880 -0.000044719 0.000636928 11 6 0.000061867 -0.000424010 0.000581289 12 8 0.000085344 0.000249988 -0.000678423 13 8 -0.000189644 0.000120940 -0.000741679 14 1 0.000022616 0.000044580 0.000636995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741679 RMS 0.000318067 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1523606902D-05 Isotropic polarizability= 50.97 Bohr**3. 1 2 3 1 0.651018D+02 2 -0.446865D+00 0.536930D+02 3 0.453348D-03 0.766870D-04 0.341138D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 6.3728728229D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 6.3480078705D-04 Max difference in off-diagonal hyperpolarizabilities= 3.3027966024D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.241243D-03 K= 2 block: 1 2 1 0.181784D-02 2 0.104451D-03 -0.162984D-03 K= 3 block: 1 2 3 1 -0.802824D+01 2 0.404059D+01 0.601063D+00 3 -0.584729D-03 -0.679662D-03 0.111523D+02 Full mass-weighted force constant matrix: Low frequencies --- -14.7801 -1.5805 -0.7869 -0.0009 -0.0005 0.0011 Low frequencies --- 11.8307 66.5693 70.1793 Diagonal vibrational polarizability: 28.7944210 9.2848257 577.2924606 Diagonal vibrational hyperpolarizability: 0.0329554 -0.0181401 4467.7892720 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 -- 11.7863 66.5691 69.9465 Red. masses -- 11.3192 3.6111 2.0893 Frc consts -- 0.0009 0.0094 0.0060 IR Inten -- 2.8929 0.0387 0.0627 Raman Activ -- 0.4085 0.0998 0.7439 Depolar (P) -- 0.7030 0.7177 0.7500 Depolar (U) -- 0.8256 0.8356 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.07 -0.23 -0.12 -0.11 0.33 0.03 -0.32 0.36 2 6 0.00 0.00 -0.18 0.00 0.00 0.26 0.01 -0.05 0.17 3 1 -0.09 -0.06 -0.24 0.09 0.09 0.35 -0.01 0.22 0.39 4 6 0.00 0.00 -0.18 0.00 0.00 0.26 0.01 -0.05 -0.17 5 1 -0.09 -0.07 -0.23 0.12 0.11 0.33 0.03 -0.32 -0.36 6 1 0.09 0.06 -0.24 -0.09 -0.09 0.35 -0.01 0.22 -0.39 7 6 -0.01 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.04 8 8 -0.03 -0.10 0.46 0.04 0.01 -0.03 -0.02 0.00 0.06 9 8 0.01 0.07 -0.31 -0.01 0.02 -0.19 0.01 0.04 -0.09 10 1 0.00 0.04 -0.12 0.00 0.02 -0.34 0.01 0.06 -0.13 11 6 0.01 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 -0.04 12 8 0.03 0.10 0.46 -0.04 -0.01 -0.03 -0.02 0.00 -0.06 13 8 -0.01 -0.07 -0.31 0.01 -0.02 -0.19 0.01 0.04 0.09 14 1 0.00 -0.04 -0.12 0.00 -0.02 -0.34 0.01 0.06 0.13 4 5 6 A A A Frequencies -- 133.7156 252.6004 359.7989 Red. masses -- 5.9448 8.9882 7.8775 Frc consts -- 0.0626 0.3379 0.6008 IR Inten -- 5.2782 0.0166 0.1947 Raman Activ -- 0.0223 0.6593 1.8008 Depolar (P) -- 0.7500 0.2367 0.4224 Depolar (U) -- 0.8571 0.3828 0.5939 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.10 -0.16 0.27 0.15 -0.08 -0.12 -0.13 0.06 2 6 0.07 -0.22 -0.07 0.13 0.13 -0.05 0.00 -0.09 0.02 3 1 0.13 -0.32 -0.15 0.24 0.05 -0.09 -0.06 -0.03 0.06 4 6 0.07 -0.22 0.07 -0.13 -0.13 -0.05 0.00 0.09 0.02 5 1 0.11 -0.10 0.16 -0.27 -0.15 -0.08 0.12 0.13 0.06 6 1 0.13 -0.32 0.15 -0.24 -0.05 -0.09 0.06 0.03 0.06 7 6 -0.01 -0.03 -0.02 0.20 0.14 0.00 0.13 -0.18 -0.02 8 8 -0.24 0.02 -0.04 0.42 0.09 0.03 -0.01 -0.15 -0.03 9 8 0.18 0.17 0.02 0.09 -0.01 0.01 0.40 0.07 0.02 10 1 0.07 0.35 0.02 0.15 -0.12 0.05 0.21 0.41 0.05 11 6 -0.01 -0.03 0.02 -0.20 -0.14 0.00 -0.13 0.18 -0.02 12 8 -0.24 0.02 0.04 -0.42 -0.09 0.04 0.01 0.15 -0.03 13 8 0.18 0.17 -0.02 -0.09 0.01 0.01 -0.40 -0.07 0.02 14 1 0.07 0.35 -0.02 -0.15 0.12 0.05 -0.21 -0.41 0.05 7 8 9 A A A Frequencies -- 504.6677 519.3993 541.7228 Red. masses -- 2.4114 1.5025 2.5064 Frc consts -- 0.3619 0.2388 0.4334 IR Inten -- 10.2409 36.2213 54.3389 Raman Activ -- 4.2890 0.4185 3.3432 Depolar (P) -- 0.7500 0.7313 0.7500 Depolar (U) -- 0.8571 0.8448 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.11 -0.13 -0.13 -0.28 0.20 -0.08 0.21 -0.05 2 6 0.06 -0.10 0.03 0.01 0.01 -0.01 -0.11 0.09 0.03 3 1 -0.04 -0.29 -0.15 0.15 0.28 0.24 -0.34 -0.01 -0.09 4 6 0.06 -0.10 -0.03 -0.01 -0.01 -0.01 -0.11 0.09 -0.03 5 1 0.32 0.11 0.13 0.13 0.28 0.20 -0.08 0.21 0.05 6 1 -0.04 -0.29 0.15 -0.15 -0.28 0.24 -0.34 -0.01 0.09 7 6 0.00 0.04 0.16 0.00 0.03 -0.14 -0.02 -0.09 0.11 8 8 0.03 0.07 -0.03 -0.01 -0.01 0.04 0.02 -0.07 -0.05 9 8 -0.09 -0.01 -0.02 0.00 -0.01 0.01 0.10 0.04 0.00 10 1 -0.01 -0.06 -0.44 0.00 -0.10 0.42 -0.01 0.32 -0.39 11 6 0.00 0.04 -0.16 0.00 -0.03 -0.14 -0.02 -0.09 -0.11 12 8 0.03 0.07 0.03 0.01 0.01 0.04 0.02 -0.07 0.05 13 8 -0.09 -0.01 0.02 0.00 0.01 0.01 0.10 0.04 0.00 14 1 -0.01 -0.06 0.44 0.00 0.10 0.41 -0.01 0.32 0.39 10 11 12 A A A Frequencies -- 600.0631 653.5541 673.5704 Red. masses -- 5.1082 4.0424 1.2410 Frc consts -- 1.0837 1.0173 0.3317 IR Inten -- 70.4199 0.5803 187.1289 Raman Activ -- 1.0716 8.2384 0.3168 Depolar (P) -- 0.7500 0.5292 0.7442 Depolar (U) -- 0.8571 0.6921 0.8534 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.19 -0.02 0.17 0.11 -0.01 0.03 0.18 -0.09 2 6 -0.13 -0.19 -0.02 0.12 0.06 0.02 0.00 0.00 0.04 3 1 0.02 -0.18 0.00 0.21 -0.02 -0.04 -0.03 -0.18 -0.11 4 6 -0.13 -0.19 0.02 -0.12 -0.06 0.02 0.00 0.00 0.04 5 1 -0.07 -0.19 0.02 -0.17 -0.11 -0.01 -0.03 -0.18 -0.09 6 1 0.02 -0.18 0.00 -0.21 0.02 -0.04 0.03 0.18 -0.11 7 6 -0.11 0.02 -0.05 0.14 0.03 0.01 0.00 -0.01 0.05 8 8 0.24 -0.04 0.00 -0.17 0.09 0.02 0.00 0.00 -0.03 9 8 -0.05 0.17 0.03 0.08 -0.17 -0.03 0.00 0.01 -0.06 10 1 -0.19 0.37 0.31 0.26 -0.46 -0.16 0.00 -0.13 0.62 11 6 -0.11 0.02 0.05 -0.14 -0.03 0.01 0.00 0.01 0.05 12 8 0.24 -0.04 0.00 0.17 -0.09 0.02 0.00 0.00 -0.03 13 8 -0.05 0.17 -0.03 -0.08 0.17 -0.03 0.00 -0.01 -0.06 14 1 -0.19 0.37 -0.31 -0.26 0.46 -0.16 0.00 0.13 0.62 13 14 15 A A A Frequencies -- 684.2461 812.0861 875.2139 Red. masses -- 1.4617 1.7601 4.0914 Frc consts -- 0.4032 0.6839 1.8465 IR Inten -- 6.9470 35.8439 3.4953 Raman Activ -- 3.9296 1.9242 0.2037 Depolar (P) -- 0.7500 0.2866 0.7500 Depolar (U) -- 0.8571 0.4455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 0.04 0.19 -0.40 0.17 0.31 0.08 0.03 2 6 0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.22 0.12 0.01 3 1 0.13 0.08 0.06 -0.28 0.34 0.18 0.28 0.12 0.02 4 6 0.01 -0.01 0.04 0.01 0.02 -0.09 0.22 0.12 -0.01 5 1 -0.10 -0.11 -0.04 -0.18 0.40 0.17 0.31 0.08 -0.03 6 1 0.13 0.08 -0.06 0.28 -0.34 0.18 0.28 0.12 -0.02 7 6 0.00 0.02 -0.09 0.01 -0.01 0.14 -0.07 -0.10 0.00 8 8 0.01 -0.01 0.05 0.00 0.03 -0.03 -0.02 -0.14 -0.03 9 8 -0.01 -0.01 0.07 0.01 0.00 -0.04 -0.12 0.10 0.02 10 1 0.00 0.13 -0.64 0.04 -0.08 0.09 -0.26 0.34 0.07 11 6 0.00 0.02 0.09 -0.01 0.01 0.14 -0.07 -0.10 0.00 12 8 0.01 -0.01 -0.05 0.00 -0.03 -0.03 -0.02 -0.14 0.03 13 8 -0.01 -0.01 -0.07 -0.01 0.00 -0.04 -0.12 0.10 -0.02 14 1 0.00 0.13 0.64 -0.04 0.08 0.09 -0.26 0.34 -0.07 16 17 18 A A A Frequencies -- 925.0572 1053.6614 1088.0938 Red. masses -- 2.9834 2.3936 3.3993 Frc consts -- 1.5042 1.5657 2.3712 IR Inten -- 2.2487 8.0850 0.8568 Raman Activ -- 13.6459 0.4946 1.8854 Depolar (P) -- 0.1177 0.7500 0.4082 Depolar (U) -- 0.2106 0.8571 0.5797 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.03 0.09 0.27 0.40 -0.11 -0.34 0.26 0.01 2 6 0.16 0.18 0.00 0.00 0.00 0.19 -0.17 0.26 0.00 3 1 0.32 0.18 0.03 -0.17 -0.37 -0.16 -0.33 0.28 -0.01 4 6 -0.16 -0.18 0.00 0.00 0.00 -0.19 0.17 -0.26 0.00 5 1 -0.40 -0.03 0.09 0.27 0.40 0.11 0.34 -0.26 0.01 6 1 -0.32 -0.18 0.03 -0.17 -0.37 0.16 0.33 -0.28 -0.01 7 6 -0.05 -0.08 0.04 -0.01 0.03 -0.15 -0.04 0.01 0.02 8 8 -0.03 -0.11 -0.03 0.00 -0.01 0.03 0.00 0.02 0.00 9 8 -0.03 0.03 0.00 0.01 -0.02 0.02 0.07 -0.06 -0.01 10 1 -0.17 0.27 0.05 -0.02 0.05 0.01 -0.05 0.14 0.03 11 6 0.05 0.08 0.04 -0.02 0.03 0.15 0.04 -0.01 0.02 12 8 0.03 0.11 -0.03 0.00 -0.01 -0.03 0.00 -0.02 0.00 13 8 0.03 -0.03 0.00 0.01 -0.02 -0.02 -0.07 0.06 -0.01 14 1 0.17 -0.27 0.05 -0.02 0.05 -0.01 0.05 -0.14 0.03 19 20 21 A A A Frequencies -- 1156.9343 1182.5015 1197.7936 Red. masses -- 2.1961 1.7821 1.5850 Frc consts -- 1.7319 1.4682 1.3398 IR Inten -- 478.1006 0.9511 5.1061 Raman Activ -- 0.0635 2.2179 3.5532 Depolar (P) -- 0.7500 0.3469 0.6546 Depolar (U) -- 0.8571 0.5151 0.7912 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.05 0.02 0.54 -0.03 0.01 -0.30 -0.06 -0.02 2 6 -0.02 0.02 -0.02 0.00 -0.04 0.04 0.00 -0.04 -0.05 3 1 0.37 0.02 0.04 -0.24 -0.05 -0.01 0.55 -0.03 0.04 4 6 -0.02 0.02 0.02 0.00 0.04 0.04 0.00 0.04 -0.05 5 1 0.35 -0.05 -0.02 -0.54 0.03 0.01 0.30 0.06 -0.02 6 1 0.37 0.02 -0.04 0.24 0.05 -0.01 -0.55 0.03 0.04 7 6 -0.14 0.04 0.03 -0.10 0.05 -0.06 -0.08 0.02 0.07 8 8 0.01 0.04 0.01 0.01 0.03 0.02 0.01 0.04 0.00 9 8 0.08 -0.11 -0.02 0.05 -0.08 -0.01 0.04 -0.06 -0.02 10 1 -0.20 0.38 0.07 -0.16 0.29 0.06 -0.14 0.25 0.04 11 6 -0.14 0.04 -0.03 0.10 -0.05 -0.06 0.08 -0.02 0.07 12 8 0.01 0.04 -0.01 -0.01 -0.03 0.02 -0.01 -0.04 0.00 13 8 0.08 -0.11 0.02 -0.05 0.08 -0.01 -0.04 0.06 -0.02 14 1 -0.20 0.38 -0.07 0.16 -0.29 0.06 0.14 -0.25 0.04 22 23 24 A A A Frequencies -- 1285.7127 1315.8373 1340.9617 Red. masses -- 1.3134 1.1402 1.6669 Frc consts -- 1.2792 1.1631 1.7660 IR Inten -- 70.9265 0.7740 0.0026 Raman Activ -- 1.1146 12.5987 6.3420 Depolar (P) -- 0.7500 0.7500 0.6562 Depolar (U) -- 0.8571 0.8571 0.7924 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.04 0.00 0.50 -0.17 0.04 0.26 0.02 -0.02 2 6 0.08 -0.03 -0.02 -0.01 0.00 -0.06 -0.07 0.01 0.00 3 1 -0.50 0.08 -0.02 -0.38 0.17 0.02 0.27 0.02 0.05 4 6 0.08 -0.03 0.02 -0.01 0.00 0.06 0.07 -0.01 0.00 5 1 -0.20 -0.04 0.00 0.50 -0.17 -0.04 -0.26 -0.02 -0.02 6 1 -0.50 0.08 0.02 -0.38 0.17 -0.02 -0.27 -0.02 0.05 7 6 0.01 0.00 -0.02 -0.03 0.02 -0.03 -0.12 0.04 0.01 8 8 0.00 0.04 0.01 0.00 -0.02 0.00 0.01 -0.05 -0.01 9 8 -0.01 -0.05 -0.01 0.01 0.02 0.01 0.05 0.03 0.01 10 1 -0.24 0.36 0.08 0.11 -0.16 -0.03 0.32 -0.47 -0.10 11 6 0.01 0.00 0.02 -0.03 0.02 0.03 0.12 -0.04 0.01 12 8 0.00 0.04 -0.01 0.00 -0.02 0.00 -0.01 0.05 -0.01 13 8 -0.01 -0.05 0.01 0.01 0.02 -0.01 -0.05 -0.03 0.01 14 1 -0.24 0.36 -0.08 0.11 -0.16 0.03 -0.32 0.47 -0.10 25 26 27 A A A Frequencies -- 1409.9378 1454.5317 1488.8083 Red. masses -- 2.5829 2.1766 1.1080 Frc consts -- 3.0252 2.7132 1.4470 IR Inten -- 177.3911 0.0832 0.2368 Raman Activ -- 0.4183 2.5576 17.6005 Depolar (P) -- 0.7500 0.6883 0.7196 Depolar (U) -- 0.8571 0.8154 0.8369 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 -0.13 0.05 -0.44 -0.09 0.10 -0.04 0.40 -0.30 2 6 -0.12 0.02 -0.02 0.17 0.01 0.00 0.04 -0.05 0.00 3 1 0.15 -0.05 -0.03 -0.39 -0.07 -0.15 -0.06 0.37 0.32 4 6 -0.12 0.02 0.02 -0.17 -0.01 0.00 -0.04 0.05 0.00 5 1 0.40 -0.13 -0.05 0.44 0.09 0.10 0.04 -0.40 -0.30 6 1 0.15 -0.05 0.03 0.39 0.07 -0.15 0.06 -0.37 0.32 7 6 0.21 -0.06 -0.02 -0.14 0.04 0.01 -0.01 0.01 0.00 8 8 -0.03 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 9 8 -0.06 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 0.38 0.08 0.13 -0.19 -0.04 0.00 0.00 0.00 11 6 0.21 -0.06 0.02 0.14 -0.04 0.01 0.01 -0.01 0.00 12 8 -0.03 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 13 8 -0.06 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 14 1 -0.27 0.38 -0.08 -0.13 0.19 -0.04 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1491.9956 1842.4572 1847.6490 Red. masses -- 1.0924 9.8904 9.4083 Frc consts -- 1.4328 19.7814 18.9235 IR Inten -- 41.1167 484.5938 18.6409 Raman Activ -- 0.3293 0.5528 8.1350 Depolar (P) -- 0.7500 0.7500 0.2265 Depolar (U) -- 0.8571 0.8571 0.3693 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.39 -0.30 -0.09 -0.07 0.04 0.13 0.08 -0.03 2 6 -0.01 -0.06 0.00 -0.02 -0.03 -0.01 0.02 0.04 0.01 3 1 0.03 0.36 0.34 -0.04 -0.05 -0.05 0.10 0.07 0.05 4 6 -0.01 -0.06 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.01 5 1 0.06 0.39 0.30 -0.09 -0.07 -0.04 -0.13 -0.08 -0.03 6 1 0.03 0.36 -0.34 -0.04 -0.05 0.05 -0.10 -0.07 0.05 7 6 0.01 0.00 0.00 0.14 0.48 0.10 -0.13 -0.47 -0.09 8 8 0.00 0.00 0.00 -0.07 -0.31 -0.06 0.07 0.29 0.06 9 8 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 10 1 -0.02 0.03 0.01 -0.17 0.28 0.05 0.17 -0.28 -0.06 11 6 0.01 0.00 0.00 0.14 0.48 -0.10 0.13 0.47 -0.09 12 8 0.00 0.00 0.00 -0.07 -0.31 0.06 -0.07 -0.29 0.06 13 8 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 -0.05 0.01 14 1 -0.02 0.03 -0.01 -0.17 0.28 -0.05 -0.17 0.28 -0.06 31 32 33 A A A Frequencies -- 3072.8579 3079.6505 3101.9171 Red. masses -- 1.0629 1.0621 1.0993 Frc consts -- 5.9131 5.9352 6.2320 IR Inten -- 0.0980 11.1424 1.6349 Raman Activ -- 151.7186 2.7979 96.9293 Depolar (P) -- 0.0610 0.7500 0.7500 Depolar (U) -- 0.1150 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.24 -0.37 -0.01 -0.21 -0.33 0.02 0.34 0.48 2 6 0.01 0.05 -0.01 0.01 0.05 -0.01 0.00 -0.01 -0.06 3 1 -0.07 -0.34 0.43 -0.07 -0.36 0.45 -0.05 -0.25 0.29 4 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.06 5 1 0.01 0.24 -0.37 -0.01 -0.21 0.33 0.02 0.34 -0.48 6 1 0.07 0.34 0.43 -0.07 -0.36 -0.45 -0.05 -0.25 -0.29 7 6 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3119.5372 3686.8222 3686.9099 Red. masses -- 1.1009 1.0640 1.0640 Frc consts -- 6.3123 8.5210 8.5216 IR Inten -- 6.7387 95.0596 0.3673 Raman Activ -- 4.8374 0.6856 272.1023 Depolar (P) -- 0.4238 0.5081 0.3059 Depolar (U) -- 0.5954 0.6738 0.4685 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 -0.28 0.33 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.28 0.33 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.60 -0.32 -0.07 0.64 0.34 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.04 0.02 0.00 0.04 0.02 0.00 14 1 0.00 0.00 0.00 -0.64 -0.34 0.08 -0.60 -0.32 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 118.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 327.369831969.737002252.84548 X 0.99995 -0.01029 0.00000 Y 0.01029 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26457 0.04397 0.03845 Rotational constants (GHZ): 5.51285 0.91623 0.80109 Zero-point vibrational energy 278661.5 (Joules/Mol) 66.60170 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.96 95.78 100.64 192.39 363.44 (Kelvin) 517.67 726.10 747.30 779.42 863.36 940.32 969.12 984.48 1168.41 1259.24 1330.95 1515.98 1565.52 1664.57 1701.35 1723.36 1849.85 1893.19 1929.34 2028.58 2092.74 2142.06 2146.65 2650.88 2658.35 4421.15 4430.92 4462.96 4488.31 5304.51 5304.63 Zero-point correction= 0.106137 (Hartree/Particle) Thermal correction to Energy= 0.114500 Thermal correction to Enthalpy= 0.115444 Thermal correction to Gibbs Free Energy= 0.070312 Sum of electronic and zero-point Energies= -456.856038 Sum of electronic and thermal Energies= -456.847675 Sum of electronic and thermal Enthalpies= -456.846731 Sum of electronic and thermal Free Energies= -456.891863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.850 28.133 94.989 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.765 Vibrational 70.072 22.171 26.012 Vibration 1 0.593 1.987 7.685 Vibration 2 0.598 1.970 4.252 Vibration 3 0.598 1.968 4.155 Vibration 4 0.613 1.920 2.892 Vibration 5 0.664 1.758 1.712 Vibration 6 0.734 1.555 1.123 Vibration 7 0.860 1.240 0.647 Vibration 8 0.874 1.207 0.611 Vibration 9 0.897 1.158 0.562 Vibration 10 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.455941D-32 -32.341091 -74.468114 Total V=0 0.300773D+17 16.478239 37.942547 Vib (Bot) 0.209676D-45 -45.678452 -105.178522 Vib (Bot) 1 0.175794D+02 1.245005 2.866730 Vib (Bot) 2 0.309958D+01 0.491303 1.131267 Vib (Bot) 3 0.294860D+01 0.469616 1.081332 Vib (Bot) 4 0.152318D+01 0.182751 0.420800 Vib (Bot) 5 0.771694D+00 -0.112555 -0.259167 Vib (Bot) 6 0.509493D+00 -0.292861 -0.674338 Vib (Bot) 7 0.324314D+00 -0.489034 -1.126042 Vib (Bot) 8 0.310941D+00 -0.507321 -1.168151 Vib (Bot) 9 0.291988D+00 -0.534635 -1.231042 Vib (Bot) 10 0.248824D+00 -0.604108 -1.391010 Vib (V=0) 0.138318D+04 3.140878 7.232140 Vib (V=0) 1 0.180865D+02 1.257356 2.895168 Vib (V=0) 2 0.363965D+01 0.561060 1.291888 Vib (V=0) 3 0.349070D+01 0.542912 1.250101 Vib (V=0) 4 0.210315D+01 0.322869 0.743434 Vib (V=0) 5 0.141952D+01 0.152141 0.350317 Vib (V=0) 6 0.121385D+01 0.084165 0.193798 Vib (V=0) 7 0.109597D+01 0.039799 0.091640 Vib (V=0) 8 0.108880D+01 0.036948 0.085075 Vib (V=0) 9 0.107901D+01 0.033027 0.076048 Vib (V=0) 10 0.105849D+01 0.024688 0.056845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503994D+08 7.702425 17.735489 Rotational 0.431455D+06 5.634936 12.974919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001784 0.000000342 -0.000000258 2 6 -0.000004178 -0.000004774 0.000003342 3 1 0.000000665 0.000000429 -0.000002095 4 6 0.000005835 0.000004636 -0.000000548 5 1 -0.000001076 -0.000000373 0.000001152 6 1 -0.000002510 -0.000000322 -0.000000469 7 6 0.000002021 0.000002927 -0.000000894 8 8 -0.000001467 -0.000000121 0.000001379 9 8 -0.000000163 -0.000000599 -0.000000900 10 1 0.000000408 0.000000793 -0.000000041 11 6 -0.000002601 -0.000002982 -0.000000996 12 8 0.000002007 -0.000000001 -0.000000228 13 8 -0.000000237 0.000001093 0.000000325 14 1 -0.000000489 -0.000001048 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001999 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000002( 1) 0.000000( 15) 0.000000( 29) 2 C -0.000004( 2) -0.000005( 16) 0.000003( 30) 3 H 0.000001( 3) 0.000000( 17) -0.000002( 31) 4 C 0.000006( 4) 0.000005( 18) -0.000001( 32) 5 H -0.000001( 5) 0.000000( 19) 0.000001( 33) 6 H -0.000003( 6) 0.000000( 20) 0.000000( 34) 7 C 0.000002( 7) 0.000003( 21) -0.000001( 35) 8 O -0.000001( 8) 0.000000( 22) 0.000001( 36) 9 O 0.000000( 9) -0.000001( 23) -0.000001( 37) 10 H 0.000000( 10) 0.000001( 24) 0.000000( 38) 11 C -0.000003( 11) -0.000003( 25) -0.000001( 39) 12 O 0.000002( 12) 0.000000( 26) 0.000000( 40) 13 O 0.000000( 13) 0.000001( 27) 0.000000( 41) 14 H 0.000000( 14) -0.000001( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000005835 RMS 0.000001999 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 --- 0.00006 0.00065 0.00067 0.00431 0.01681 Eigenvalues --- 0.01790 0.01897 0.03426 0.03698 0.04125 Eigenvalues --- 0.04613 0.05435 0.06069 0.06143 0.07084 Eigenvalues --- 0.09203 0.10204 0.12184 0.16724 0.22006 Eigenvalues --- 0.27528 0.29302 0.29727 0.41317 0.49350 Eigenvalues --- 0.62092 0.64937 0.76517 0.78318 0.78952 Eigenvalues --- 0.84998 0.86813 1.01583 1.03376 1.69981 Eigenvalues --- 1.70234 Angle between quadratic step and forces= 88.19 degrees. Linear search not attempted -- first point. TrRot= 0.000112 -0.000019 0.000182 0.000003 0.000020 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.69545 0.00000 0.00000 -0.00069 -0.00063 0.69483 Y1 -1.08796 0.00000 0.00000 -0.00032 -0.00033 -1.08829 Z1 -2.73860 0.00000 0.00000 -0.00055 -0.00038 -2.73898 X2 0.57491 0.00000 0.00000 -0.00031 -0.00020 0.57471 Y2 -1.15027 0.00000 0.00000 0.00005 0.00003 -1.15024 Z2 -0.67290 0.00000 0.00000 -0.00052 -0.00035 -0.67325 X3 2.53909 0.00000 0.00000 -0.00017 -0.00005 2.53904 Y3 -1.22754 0.00000 0.00000 0.00049 0.00048 -1.22705 Z3 -0.01680 0.00000 0.00000 -0.00086 -0.00073 -0.01753 X4 -0.75075 0.00001 0.00000 -0.00036 -0.00024 -0.75099 Y4 1.18117 0.00000 0.00000 0.00007 0.00004 1.18121 Z4 0.38429 0.00000 0.00000 -0.00061 -0.00042 0.38387 X5 -2.63290 0.00000 0.00000 -0.00009 0.00001 -2.63290 Y5 1.42835 0.00000 0.00000 0.00043 0.00040 1.42875 Z5 -0.44148 0.00000 0.00000 -0.00112 -0.00088 -0.44237 X6 -1.07483 0.00000 0.00000 -0.00098 -0.00083 -1.07566 Y6 0.97029 0.00000 0.00000 -0.00027 -0.00030 0.96999 Z6 2.42020 0.00000 0.00000 -0.00074 -0.00054 2.41966 X7 -0.72611 0.00000 0.00000 0.00026 0.00040 -0.72571 Y7 -3.57233 0.00000 0.00000 0.00000 -0.00002 -3.57235 Z7 0.10377 0.00000 0.00000 0.00025 0.00045 0.10421 X8 -2.42006 0.00000 0.00000 0.00171 0.00188 -2.41818 Y8 -3.75965 0.00000 0.00000 -0.00017 -0.00020 -3.75986 Z8 1.63323 0.00000 0.00000 0.00184 0.00207 1.63530 X9 0.25967 0.00000 0.00000 -0.00098 -0.00086 0.25881 Y9 -5.59561 0.00000 0.00000 0.00015 0.00014 -5.59548 Z9 -1.11875 0.00000 0.00000 -0.00099 -0.00082 -1.11956 X10 -0.65110 0.00000 0.00000 -0.00035 -0.00021 -0.65131 Y10 -7.06875 0.00000 0.00000 0.00008 0.00006 -7.06869 Z10 -0.48550 0.00000 0.00000 -0.00027 -0.00007 -0.48557 X11 0.76469 0.00000 0.00000 0.00007 0.00016 0.76485 Y11 3.56555 0.00000 0.00000 -0.00006 -0.00007 3.56548 Z11 -0.04043 0.00000 0.00000 0.00030 0.00046 -0.03997 X12 2.91481 0.00000 0.00000 0.00078 0.00085 2.91567 Y12 3.67272 0.00000 0.00000 -0.00025 -0.00026 3.67247 Z12 -0.82100 0.00000 0.00000 0.00220 0.00232 -0.81868 X13 -0.57848 0.00000 0.00000 -0.00040 -0.00031 -0.57879 Y13 5.65163 0.00000 0.00000 0.00008 0.00006 5.65169 Z13 0.59530 0.00000 0.00000 -0.00118 -0.00098 0.59431 X14 0.54034 0.00000 0.00000 -0.00005 0.00003 0.54037 Y14 7.08821 0.00000 0.00000 -0.00001 -0.00003 7.08818 Z14 0.30359 0.00000 0.00000 -0.00029 -0.00012 0.30346 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002323 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-9.413933D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6O4|PCUSER|11-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Succinic-acid (HOOCCH2CH2COOH)||0 ,1|H,0.3680187108,-0.5757233847,-1.4492023037|C,0.304227108,-0.6086975 682,-0.3560838448|H,1.3436280431,-0.649584626,-0.0088892663|C,-0.39727 97451,0.6250466358,0.203355561|H,-1.3932722865,0.7558502209,-0.2336226 003|H,-0.5687776266,0.5134532702,1.2807171299|C,-0.3842395602,-1.89039 56163,0.0549113704|O,-1.2806404887,-1.9895225513,0.8642680599|O,0.1374 098452,-2.9610712278,-0.5920153903|H,-0.344546443,-3.7406189192,-0.256 9141434|C,0.4046549441,1.8868085396,-0.0213946039|O,1.5424530448,1.943 5221207,-0.4344543861|O,-0.3061180172,2.9907133829,0.3150179042|H,0.28 59380486,3.7509176981,0.1606507851||Version=x86-Win32-G03RevB.04|State =1-A|HF=-456.9621744|RMSD=8.198e-009|RMSF=1.999e-006|Dipole=-0.0959817 ,0.0168648,-0.1575706|DipoleDeriv=0.08527,0.035453,0.0018082,-0.005852 9,0.0142837,-0.0069357,0.0191028,-0.0203843,-0.0643113,-0.0445152,-0.2 022084,0.072284,-0.0913624,-0.0741882,0.0438098,0.0681611,0.0831025,0. 079301,-0.0140258,0.050146,-0.0311317,0.0073128,0.0503691,0.0108608,-0 .0425513,-0.0125313,0.0668387,-0.0293048,-0.1843907,0.0661879,-0.10092 24,-0.0761176,0.0335695,0.0911135,0.1126718,0.0660172,-0.0365008,0.046 0227,-0.0393313,0.0184076,0.0119304,0.0049966,-0.0640057,-0.0235524,0. 0598227,0.0820644,0.0301602,0.0103909,-0.0113455,0.0541808,0.0006605,0 .0127803,-0.0273362,-0.0330862,0.8896071,-0.07303,-0.5774606,-0.010029 6,1.5844239,0.2162039,-0.5606585,0.2914566,0.8172386,-0.7157235,0.0360 111,0.3598107,-0.1509053,-0.756907,0.0811636,0.3269941,-0.0976893,-0.6 474467,-0.4615499,0.2289684,0.11075,0.2869645,-1.1101,-0.3786239,0.117 4969,-0.3241544,-0.5400917,0.2607893,-0.0832967,0.0635319,-0.0384721,0 .2939389,0.0297006,0.0706081,0.0672592,0.2868067,1.2583594,-0.2033267, -0.3874871,-0.1062659,1.6128401,0.13117,-0.3871665,0.1533926,0.4200693 ,-0.9470734,0.0864085,0.2307665,-0.1597708,-0.7570634,0.0225624,0.2172 498,-0.0623911,-0.4159459,-0.5405514,0.331011,0.0806726,0.405957,-1.14 64915,-0.2007679,0.0881489,-0.1742456,-0.4246919,0.2131547,-0.0979282, 0.0392081,-0.0437152,0.2989008,0.0116298,0.0427267,0.0344018,0.3294795 |Polar=48.6098086,2.362863,64.7633264,-8.5772454,1.8400559,39.535436|P olarDeriv=1.140603,0.2394824,-0.182554,-1.5552286,-0.0952137,0.3212743 ,0.1088567,-0.1039155,0.2362288,-0.112843,-1.845845,0.1255509,-0.38762 66,-0.1118941,-0.9379481,1.1596673,0.1618886,-7.9387094,-5.2060649,-0. 4987968,2.6824746,-1.0107153,0.4764825,-0.3227631,0.0153326,0.8276258, 0.4051096,0.6525527,-0.2973174,-0.3016185,-1.9035746,-0.0678685,-2.742 0971,-1.5894163,-0.823166,5.8439253,7.2452646,0.1864982,1.4169576,0.95 75428,-0.1543775,0.5898447,-0.4510066,1.466356,0.8354833,-0.1360393,0. 8026902,0.1672325,1.3440144,-0.0483492,0.860797,1.9516953,0.1652924,0. 2085395,5.2339734,-0.2013673,-3.732722,1.3401798,-0.5127039,0.8611644, -0.1686736,-0.5757599,-0.2611304,-0.7745782,0.4837032,0.3961523,2.0048 783,-0.8036203,0.9191606,2.1889797,1.224873,-4.9162279,-7.2617682,0.44 6982,-0.794575,-1.5314923,0.1588908,-0.7446388,0.446932,-1.648806,0.52 5014,0.2073677,-0.9155371,-0.1211002,-1.7271679,0.2843432,-0.5753166,- 2.1597857,-0.0503794,-0.7794302,-1.6371566,-0.3357899,0.0326869,1.5401 328,0.1265587,-0.6051395,-0.0843914,-0.0754038,-1.5835045,0.0797127,1. 5048757,-0.1210543,0.5886725,0.4675659,1.5093966,-1.6025321,-0.5589716 ,7.0479432,2.4387058,0.4157659,-0.7864335,-1.2703859,-0.5769359,0.7003 024,0.1570994,0.0762878,-1.8573772,-1.2027815,-0.1660997,-0.2575934,-0 .8182678,-0.4983686,0.5191858,1.3682684,0.306565,-2.3144417,-6.4760073 ,-0.7754896,-1.8161135,3.4755968,0.2114912,-1.6893025,-0.4786543,-2.42 95517,-0.1855148,0.439492,2.2243947,-0.2569347,1.859613,0.4578249,2.27 7819,-3.4744115,-0.3248728,5.4288968,2.6527011,-0.6914837,5.0213592,-1 .6127966,0.5555789,0.4381491,-0.2708866,2.4735248,3.4972424,0.411465,- 1.676948,-0.4307267,-0.454472,0.0126806,-4.3325454,1.5017958,-1.528643 3,-2.733774,-0.9828783,-2.2664444,-4.2896849,0.1714644,-0.3022774,-0.0 33872,-0.3229458,-1.4374143,-10.2276434,0.2093954,0.1305717,-0.164596, 0.008309,0.1991131,3.097384,-0.4673834,-1.6572248,0.3376348,-3.9133396 ,-0.4593951,0.9970511,0.8504309,0.4427017,-0.2918684,-0.5373603,-0.091 583,1.8479805,0.937947,0.0269916,0.7974603,0.4152507,0.4717113,-0.2514 454,-0.9920182,-0.0579785,1.0450504,9.4049858,0.7280238,2.8130512,-2.2 594149,-0.0963242,0.9224685,0.5863282,3.0444493,-0.221973,-0.2611459,- 1.1382296,0.0017343,-1.4139082,-0.2002568,-0.6245411,3.2133855,0.20307 06,-2.3417022,-3.8081704,0.9352048,-6.6998291,0.9623673,-0.5200688,-0. 1409214,0.4995525,-3.0637843,-3.0109324,-0.3422682,0.7874437,0.1612823 ,0.4552055,-0.1249278,1.6984973,-1.6268231,1.1271556,1.2025166,1.16915 16,2.2768098,5.3383314,-0.0576814,0.2861977,-0.0046975,0.4998171,1.537 9749,10.0010172,-0.1082763,0.079306,0.0042112,0.0290737,-0.0379537,-1. 4183468,0.5285783,1.8123911,-0.0902211|HyperPolar=-3.5793239,-1.610276 5,4.8968824,-2.4120062,-3.0465665,-0.1489064,7.071633,-3.2465942,4.360 9483,-7.1937337|PG=C01 [X(C4H6O4)]|NImag=0||0.04923383,-0.00085517,0.0 5496003,-0.01586003,-0.01008962,0.33886600,-0.04417376,0.00088101,0.01 247570,0.54287345,0.00061417,-0.05145801,0.01040962,-0.01108923,0.4937 7338,0.01283836,0.01100133,-0.31294513,0.00464085,0.00849594,0.5717206 1,0.00165507,0.00007087,0.00004664,-0.28216933,0.00945750,-0.08367440, 0.30828543,0.00214786,0.00029226,0.00087637,0.00448129,-0.04762200,0.0 0010676,-0.00929130,0.05289985,-0.03250003,0.00033329,-0.01153021,-0.0 8133724,0.00190821,-0.07204196,0.08784767,-0.00124460,0.07810182,-0.00 138469,0.00079639,0.00038706,-0.11258936,0.04518505,0.02367117,-0.0134 4477,0.02682654,0.01298562,0.55868403,-0.00052003,0.00085899,-0.000628 73,0.04519227,-0.15206639,-0.03505943,0.00291640,-0.00176123,-0.000342 69,-0.02093417,0.49674264,0.01607778,-0.02843597,-0.00889218,0.0225185 4,-0.03487055,-0.10042965,-0.00430314,0.01024178,0.00440171,0.01189876 ,-0.00438025,0.55294167,0.00039266,-0.00032543,0.00020611,-0.01148639, 0.00225272,-0.00476530,-0.00010509,0.00194612,0.00125000,-0.26503025,0 .02730880,-0.10074806,0.28878012,-0.00074500,0.00128331,0.00003081,0.0 2491695,-0.00355372,0.01190443,0.00172224,-0.00489611,-0.00204388,0.02 685252,-0.05389467,0.00989379,-0.03060899,0.05802173,0.00025930,0.0007 1012,0.00076652,0.01349222,-0.00129246,0.00562298,0.00167884,-0.002577 24,-0.00020496,-0.10040629,0.01036800,-0.08965905,0.10682913,-0.011402 44,0.09626412,-0.00087615,0.00212109,0.00086355,-0.00254752,-0.0007255 2,0.01576332,0.00022469,-0.00053042,0.00028513,-0.04910176,-0.00345766 ,0.04028182,0.00464355,0.00415303,-0.03071491,0.05493157,0.00262467,-0 .00506149,-0.00154276,0.00329970,0.00267528,-0.02875877,-0.00012969,0. 00096291,0.00055271,-0.00373057,-0.05110307,0.03206429,-0.00043735,-0. 00006309,0.00289954,0.00345994,0.05623919,0.00137023,-0.00163295,0.000 73157,0.00146431,-0.00115434,-0.01093316,0.00015943,-0.00008301,0.0005 3721,0.03738261,0.02706354,-0.30162305,0.00156263,0.00191112,-0.014163 28,-0.04391603,-0.03022702,0.32811176,-0.00239429,0.00220258,0.0020066 0,-0.10272549,-0.03579979,0.00360260,-0.01741886,-0.02980261,0.0124768 8,0.01034412,0.01019856,-0.00871251,-0.00068475,0.00290799,-0.00081898 ,0.00097387,0.00193084,0.00212287,0.65976077,-0.00141207,0.00301750,-0 .00077138,-0.03887530,-0.16886093,0.02540272,-0.00066997,0.00400641,0. 00005052,-0.00803786,-0.03108692,0.00166752,-0.00073701,0.00113443,0.0 0045866,-0.00059707,0.00046388,0.00099976,0.07240795,0.60726661,0.0194 7733,0.03204644,-0.01015428,0.00284915,0.02078257,-0.09421831,-0.00341 281,-0.01273890,0.00333119,-0.00895711,-0.00711607,0.00418237,0.000835 64,-0.00091941,0.00089901,-0.00039158,-0.00329884,-0.00154916,-0.38573 240,-0.00730302,0.58103425,-0.00245725,-0.00497522,-0.00049098,-0.0116 4704,-0.00971828,0.03178877,0.00144018,0.00082695,-0.00024730,-0.00139 421,0.00352290,0.00095202,0.00067287,-0.00147687,0.00068497,-0.0004459 6,-0.00094411,-0.00107928,-0.44574409,-0.06088813,0.33045559,0.4873832 4,-0.00316216,-0.00412019,0.00179827,-0.02455478,0.00539660,0.02029916 ,-0.00221658,-0.00322566,0.00207102,-0.00248391,0.00040463,0.00116235, -0.00006206,0.00022350,-0.00053295,-0.00014260,-0.00028875,0.00137337, -0.05364332,-0.12974428,0.04124567,0.04291740,0.10929804,-0.00043765,- 0.00076525,0.00094906,0.02819928,0.00599486,0.00085565,0.00049101,0.00 385809,-0.00257199,0.00002261,-0.00406214,-0.00157198,-0.00041560,0.00 050534,-0.00001845,-0.00014005,0.00195931,0.00129567,0.33162780,0.0482 9654,-0.37458233,-0.41350258,-0.02708002,0.40647686,0.00012081,-0.0005 1353,-0.00056255,0.01209423,-0.01376408,-0.00293225,0.00133215,0.00207 399,-0.00044795,-0.00140357,-0.00178028,0.00158760,0.00017825,-0.00050 734,0.00016103,-0.00039311,-0.00077491,-0.00048052,-0.11356374,0.02269 403,0.04965091,-0.02253798,0.04565879,0.05536944,0.26824732,0.00119477 ,-0.00159140,-0.00083044,0.00880310,-0.04047179,-0.01633209,0.00080356 ,-0.00199393,-0.00083618,-0.00640564,-0.00370489,0.00365573,0.00020328 ,-0.00012370,-0.00007777,0.00017628,0.00082021,0.00003718,0.04895422,- 0.23538006,-0.07153244,0.03357332,0.01207768,-0.03417904,0.09938256,0. 57442386,-0.00092940,-0.00231777,0.00143439,0.00012416,0.00354732,0.00 997258,0.00048134,0.00087120,-0.00002400,0.00106572,0.00098266,0.00044 889,-0.00012160,0.00011901,-0.00046436,0.00028813,0.00079445,0.0004528 9,0.05313263,-0.04610519,-0.12055126,0.05332791,-0.04509802,-0.0263709 1,-0.19798480,-0.01288255,0.22218889,-0.00044234,-0.00011138,0.0004034 4,0.00218552,0.00170990,0.00268943,0.00027548,0.00064559,0.00000666,0. 00039656,0.00038197,0.00029081,0.00001563,-0.00002328,-0.00005944,0.00 005422,0.00000103,0.00001306,0.01494219,0.01423111,-0.00740535,-0.0059 3411,-0.00160206,-0.00106572,-0.14482975,-0.18826139,0.09095605,0.1333 9038,0.00022867,0.00072278,0.00013894,0.00499365,-0.00276272,-0.004856 71,-0.00036529,0.00033305,-0.00010128,-0.00141662,-0.00061947,0.000576 78,0.00003389,-0.00008907,0.00008493,-0.00007855,-0.00020846,-0.000121 18,-0.02341861,-0.05005019,0.01347209,-0.00172295,0.00998369,0.0041821 3,-0.15147785,-0.30203521,0.09943511,0.17285685,0.34513180,-0.00023055 ,-0.00032061,0.00042603,0.00352770,-0.00274367,0.00066872,0.00051666,0 .00058570,-0.00023719,-0.00016736,-0.00078420,0.00086801,0.00001439,-0 .00002707,0.00002690,-0.00007839,0.00005078,-0.00000690,-0.01282401,-0 .02201974,0.01333469,-0.00121157,0.00404682,-0.00521677,0.09615023,0.1 3393415,-0.08755135,-0.08584157,-0.11253762,0.07780064,0.00068784,0.00 194570,0.00184391,0.01294931,0.00788096,-0.00588380,-0.00144766,0.0042 2987,-0.00114720,-0.10644176,-0.04156418,0.00060890,-0.01970563,-0.026 70835,0.00767243,-0.00508821,-0.00220344,0.00290241,-0.00307326,0.0023 5565,0.00078731,-0.00107763,0.00005752,0.00160786,0.00030529,0.0030980 0,0.00027818,0.00010449,0.00038246,0.00025427,0.92061240,-0.00064013,0 .00124430,0.00054588,-0.00803914,-0.03076021,0.00191923,-0.00107683,0. 00021896,0.00008838,-0.04712846,-0.16628220,0.01131182,0.00330454,0.00 780313,0.00098150,-0.00292587,-0.00082758,0.00158638,0.00138587,-0.007 36338,-0.00249779,0.00058525,0.00399248,-0.00010631,-0.00082906,0.0029 3141,0.00125486,0.00021221,-0.00054776,-0.00023612,0.05010681,0.607050 46,-0.00047747,-0.00187203,-0.00058287,-0.00929694,-0.01010829,0.00125 071,0.00052836,-0.00038564,0.00111663,0.00043943,0.01067157,-0.0930799 0,-0.00697247,-0.01575386,0.00237166,0.02183339,0.03168385,-0.00416620 ,0.00286244,-0.00127041,-0.00172010,0.00024778,0.00111550,0.00024519,- 0.00042505,-0.00122714,0.00033690,0.00001166,-0.00033425,-0.00011601,- 0.25099532,0.00764462,0.32039837,-0.00004288,-0.00098254,-0.00089029,- 0.00162793,0.00537782,0.00074149,0.00108120,-0.00239832,0.00042089,-0. 02995456,-0.00973311,0.02016098,0.00011063,-0.00222360,0.00101290,-0.0 0236996,-0.00289951,-0.00158448,-0.00081855,0.00054952,0.00179652,0.00 127307,-0.00108785,-0.00133585,0.00048944,-0.00127708,-0.00059847,-0.0 0012405,0.00008277,-0.00003864,-0.67038142,-0.05372624,0.21353227,0.76 702993,0.00039374,0.00007873,0.00028529,-0.00205289,0.00000998,0.00183 941,-0.00137872,0.00013660,-0.00047817,-0.02952100,0.00683692,0.008908 67,-0.00366399,-0.00459552,0.00145158,-0.00256975,-0.00239041,0.000626 40,-0.00055253,0.00409800,-0.00008333,-0.00065189,-0.00233147,0.000720 30,0.00030283,-0.00183968,-0.00049056,-0.00006025,0.00021611,0.0001091 3,-0.04409560,-0.12574531,0.01266918,0.02368323,0.10742414,0.00050925, 0.00094760,0.00084197,0.00023282,-0.00112154,-0.00094376,-0.00032315,0 .00004521,-0.00065705,0.02004742,0.00212281,0.01772232,0.00099882,0.00 424147,-0.00114372,-0.00261411,-0.00281415,0.00040393,0.00026219,0.000 14619,-0.00011941,-0.00074853,-0.00009855,0.00038321,-0.00010081,0.000 34176,0.00018094,0.00000765,0.00000769,0.00000674,0.21416593,0.0158974 0,-0.15394324,-0.26855598,-0.00346242,0.12870357,-0.00035633,-0.000252 06,-0.00045115,-0.00181116,-0.00210684,0.00131138,0.00025798,-0.001100 99,0.00049357,0.01197042,-0.01430942,-0.00241356,0.00202631,0.00147189 ,0.00010164,0.00035843,-0.00001110,-0.00011716,0.00050980,-0.00126996, -0.00008169,0.00048445,0.00042533,-0.00041898,-0.00005517,-0.00026436, 0.00002111,-0.00003634,-0.00013530,-0.00008495,-0.14912652,0.03848952, 0.03331713,-0.05953000,0.06295559,0.03702393,0.40766486,0.00019473,-0. 00015064,-0.00013843,-0.00660893,-0.00359890,0.00325329,0.00011056,0.0 0086913,-0.00005421,0.01376155,-0.04124317,-0.00831790,0.00086770,-0.0 0194139,-0.00093476,0.00106975,-0.00164465,-0.00073727,0.00277970,0.00 305836,-0.00175055,-0.00109078,-0.00189375,0.00070188,-0.00034710,-0.0 0310055,-0.00021698,0.00000589,-0.00000494,-0.00001356,0.07316490,-0.2 4131219,-0.03916999,0.04761949,0.00771269,-0.01856630,0.09405671,0.571 99134,-0.00004484,0.00037010,0.00009694,0.00085692,0.00036541,0.000750 71,-0.00004360,0.00050577,-0.00024664,-0.00005223,0.00264860,0.0108673 3,0.00058637,0.00122489,-0.00012071,-0.00106700,-0.00256013,0.00059998 ,0.00006858,0.00062679,0.00000539,-0.00025251,-0.00035158,0.00023998,0 .00001657,-0.00008025,0.00000206,-0.00001603,0.00005871,-0.00001049,0. 03635459,-0.02748064,-0.07905722,0.03613203,-0.02435074,0.01498597,-0. 12526567,0.00580153,0.08520412,0.00003749,-0.00000230,0.00002200,0.000 67546,0.00072560,0.00020838,0.00003353,-0.00005459,-0.00008670,-0.0006 5020,0.00277796,0.00180007,0.00019208,0.00026880,0.00010718,-0.0003636 7,-0.00018551,0.00019992,-0.00010773,0.00024911,0.00012850,-0.00001554 ,-0.00010371,-0.00000157,0.00001583,0.00001939,-0.00004098,0.00000213, 0.00003688,0.00001378,0.02168274,0.02028155,-0.00460520,-0.00513492,-0 .00278876,-0.00090543,-0.21235672,-0.22558417,0.05272682,0.19598951,-0 .00006406,-0.00007616,-0.00008382,-0.00134771,-0.00070056,0.00078475,0 .00004726,-0.00022024,0.00009688,0.00623619,-0.00308118,-0.00347806,-0 .00008222,0.00069117,-0.00013671,0.00004735,0.00042602,0.00035803,0.00 044916,-0.00055943,-0.00030644,0.00004241,0.00022748,-0.00002569,-0.00 011804,-0.00001196,0.00010647,0.00001381,-0.00006960,-0.00004399,-0.02 865031,-0.05040211,0.00633689,-0.00298457,0.01038922,0.00231284,-0.177 94901,-0.28874133,0.04322152,0.20435975,0.33212869,-0.00005229,0.00002 533,-0.00000781,0.00025254,-0.00021308,0.00067000,0.00000714,-0.000061 49,0.00002545,0.00168259,-0.00148368,0.00382351,0.00073994,0.00031580, -0.00017667,-0.00039325,-0.00080326,0.00030872,-0.00007469,-0.00017896 ,0.00010794,0.00007572,0.00004898,-0.00011319,-0.00000184,0.00000910,- 0.00005566,0.00000935,-0.00000534,0.00000699,-0.00844947,-0.01090923,0 .00694608,-0.00079337,0.00225526,-0.00642149,0.05656441,0.06014324,-0. 03331742,-0.04956676,-0.04914267,0.02820353||-0.00000178,-0.00000034,0 .00000026,0.00000418,0.00000477,-0.00000334,-0.00000067,-0.00000043,0. 00000209,-0.00000584,-0.00000464,0.00000055,0.00000108,0.00000037,-0.0 0000115,0.00000251,0.00000032,0.00000047,-0.00000202,-0.00000293,0.000 00089,0.00000147,0.00000012,-0.00000138,0.00000016,0.00000060,0.000000 90,-0.00000041,-0.00000079,0.00000004,0.00000260,0.00000298,0.00000100 ,-0.00000201,0.,0.00000023,0.00000024,-0.00000109,-0.00000032,0.000000 49,0.00000105,-0.00000023|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 45 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 11 15:00:56 2011.