Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5620. 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 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- o-Aminophenol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72324 -0.50907 0.00001 C 0.68502 -0.50026 0.00004 C 1.36744 0.71661 0.00002 C 0.66331 1.92222 -0.0001 C -0.73509 1.90221 -0.00024 C -1.43285 0.69618 -0.00017 O -1.38018 -1.69404 0.00022 N 1.30252 -1.80805 0.00023 H -0.65911 -2.36364 0.00087 H 1.8948 -1.93998 0.81819 H 1.89245 -1.94131 -0.81923 H 2.45577 0.71488 0.00007 H 1.19939 2.86671 -0.00011 H -1.28899 2.83743 -0.00036 H -2.51805 0.66727 -0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723238 -0.509067 0.000014 2 6 0 0.685022 -0.500263 0.000044 3 6 0 1.367440 0.716610 0.000018 4 6 0 0.663309 1.922219 -0.000098 5 6 0 -0.735089 1.902207 -0.000240 6 6 0 -1.432853 0.696175 -0.000174 7 8 0 -1.380181 -1.694042 0.000223 8 7 0 1.302522 -1.808047 0.000228 9 1 0 -0.659115 -2.363640 0.000868 10 1 0 1.894797 -1.939975 0.818185 11 1 0 1.892446 -1.941308 -0.819226 12 1 0 2.455767 0.714879 0.000074 13 1 0 1.199390 2.866714 -0.000111 14 1 0 -1.288989 2.837429 -0.000364 15 1 0 -2.518052 0.667271 -0.000195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408288 0.000000 3 C 2.423472 1.395160 0.000000 4 C 2.798869 2.422580 1.396171 0.000000 5 C 2.411303 2.790802 2.413766 1.398541 0.000000 6 C 1.398628 2.432460 2.800367 2.428390 1.393337 7 O 1.354895 2.385408 3.655224 4.153697 3.653649 8 N 2.406461 1.446238 2.525491 3.784637 4.232947 9 H 1.855682 2.297582 3.687122 4.485242 4.266524 10 H 3.093705 2.050776 2.829302 4.135541 4.727419 11 H 3.092616 2.050777 2.830428 4.136254 4.727292 12 H 3.406482 2.147582 1.088329 2.161151 3.404601 13 H 3.884893 3.406040 2.156661 1.086026 2.161592 14 H 3.393981 3.877745 3.399189 2.156171 1.086943 15 H 2.145956 3.409226 3.885805 3.419935 2.168876 6 7 8 9 10 6 C 0.000000 7 O 2.390797 0.000000 8 N 3.708558 2.685124 0.000000 9 H 3.156128 0.984022 2.038800 0.000000 10 H 4.323454 3.384528 1.018454 2.714768 0.000000 11 H 4.322589 3.382709 1.018466 2.713186 1.637414 12 H 3.888665 4.529613 2.774010 4.379472 2.834122 13 H 3.411736 5.239721 4.675898 5.550734 4.925186 14 H 2.146081 4.532388 5.319433 5.239071 5.799147 15 H 1.085584 2.621174 4.552361 3.555570 5.190445 11 12 13 14 15 11 H 0.000000 12 H 2.836180 0.000000 13 H 4.926292 2.491761 0.000000 14 H 5.798999 4.304464 2.488551 0.000000 15 H 5.189219 4.974047 4.319366 2.494029 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434409 0.770397 -0.000014 2 6 0 0.566079 -0.631723 -0.000044 3 6 0 -0.576680 -1.432083 -0.000018 4 6 0 -1.846495 -0.851683 0.000098 5 6 0 -1.966028 0.541740 0.000240 6 6 0 -0.835587 1.356290 0.000174 7 8 0 1.547969 1.542228 -0.000223 8 7 0 1.928920 -1.115735 -0.000228 9 1 0 2.286134 0.891527 -0.000868 10 1 0 2.119252 -1.691902 -0.818185 11 1 0 2.120343 -1.689430 0.819226 12 1 0 -0.466432 -2.514813 -0.000074 13 1 0 -2.732824 -1.479275 0.000111 14 1 0 -2.951822 0.999621 0.000364 15 1 0 -0.915041 2.438962 0.000195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3828853 2.2014542 1.3431758 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.820914789418 1.455838613077 -0.000027316983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.820914789418 1.455838613077 -0.000027316983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.820914789418 1.455838613077 -0.000027316983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.820914789418 1.455838613077 -0.000027316983 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.069733345846 -1.193783048231 -0.000083642916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.069733345846 -1.193783048231 -0.000083642916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.069733345846 -1.193783048231 -0.000083642916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.069733345846 -1.193783048231 -0.000083642916 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.089766725175 -2.706244320058 -0.000034886470 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.089766725175 -2.706244320058 -0.000034886470 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.089766725175 -2.706244320058 -0.000034886470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.089766725175 -2.706244320058 -0.000034886470 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.489369076134 -1.609447714891 0.000185579563 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.489369076134 -1.609447714891 0.000185579563 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.489369076134 -1.609447714891 0.000185579563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.489369076134 -1.609447714891 0.000185579563 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.715253692196 1.023740789465 0.000454274638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.715253692196 1.023740789465 0.000454274638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.715253692196 1.023740789465 0.000454274638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.715253692196 1.023740789465 0.000454274638 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.579029830438 2.563016398083 0.000329107872 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.579029830438 2.563016398083 0.000329107872 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.579029830438 2.563016398083 0.000329107872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.579029830438 2.563016398083 0.000329107872 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 2.925238088586 2.914389247267 -0.000421618376 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 O7 Shell 26 SP 3 bf 92 - 95 2.925238088586 2.914389247267 -0.000421618376 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 O7 Shell 27 SP 1 bf 96 - 99 2.925238088586 2.914389247267 -0.000421618376 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 2.925238088586 2.914389247267 -0.000421618376 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 3.645130296226 -2.108433801527 -0.000431001981 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N8 Shell 30 SP 3 bf 107 - 110 3.645130296226 -2.108433801527 -0.000431001981 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N8 Shell 31 SP 1 bf 111 - 114 3.645130296226 -2.108433801527 -0.000431001981 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 3.645130296226 -2.108433801527 -0.000431001981 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 4.320166352880 1.684742628597 -0.001640431620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 4.320166352880 1.684742628597 -0.001640431620 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 4.004805264880 -3.197232143541 -1.546145974396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 4.004805264880 -3.197232143541 -1.546145974396 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 4.006868388632 -3.192559615376 1.548112944333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 4.006868388632 -3.192559615376 1.548112944333 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -0.881428348561 -4.752308094484 -0.000140385345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -0.881428348561 -4.752308094484 -0.000140385345 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -5.164289580886 -2.795424990144 0.000209261044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -5.164289580886 -2.795424990144 0.000209261044 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -5.578134857938 1.889009569051 0.000687387267 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 -5.578134857938 1.889009569051 0.000687387267 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.729176869207 4.608970973774 0.000368465368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.729176869207 4.608970973774 0.000368465368 0.1612777588D+00 0.1000000000D+01 There are 134 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -362.818725073 A.U. after 14 cycles Convg = 0.3313D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 29 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.16 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15802 -14.34372 -10.23847 -10.21331 -10.18880 Alpha occ. eigenvalues -- -10.18612 -10.17974 -10.17864 -1.04580 -0.90489 Alpha occ. eigenvalues -- -0.83143 -0.73496 -0.71757 -0.61199 -0.59264 Alpha occ. eigenvalues -- -0.52783 -0.50324 -0.50232 -0.46071 -0.44065 Alpha occ. eigenvalues -- -0.42356 -0.39123 -0.38162 -0.36832 -0.33281 Alpha occ. eigenvalues -- -0.32454 -0.27453 -0.24475 -0.21058 Alpha virt. eigenvalues -- 0.00053 0.02146 0.06962 0.10116 0.13596 Alpha virt. eigenvalues -- 0.14544 0.15069 0.17702 0.18952 0.18973 Alpha virt. eigenvalues -- 0.23548 0.26766 0.31812 0.33436 0.34543 Alpha virt. eigenvalues -- 0.36980 0.51951 0.52700 0.52736 0.55393 Alpha virt. eigenvalues -- 0.56839 0.59662 0.59936 0.60592 0.61464 Alpha virt. eigenvalues -- 0.62088 0.63240 0.65023 0.66487 0.68207 Alpha virt. eigenvalues -- 0.72992 0.74922 0.76880 0.80672 0.82336 Alpha virt. eigenvalues -- 0.84388 0.86155 0.86991 0.89346 0.90340 Alpha virt. eigenvalues -- 0.92229 0.93758 0.95439 0.99127 1.00226 Alpha virt. eigenvalues -- 1.02852 1.04382 1.11799 1.12979 1.14828 Alpha virt. eigenvalues -- 1.22297 1.24072 1.25148 1.35705 1.36220 Alpha virt. eigenvalues -- 1.42150 1.42963 1.45333 1.48821 1.50537 Alpha virt. eigenvalues -- 1.53708 1.69418 1.73967 1.77418 1.79191 Alpha virt. eigenvalues -- 1.81555 1.87268 1.87410 1.91770 1.93560 Alpha virt. eigenvalues -- 1.95590 1.98762 2.04019 2.09932 2.11763 Alpha virt. eigenvalues -- 2.15423 2.19927 2.24138 2.27943 2.28235 Alpha virt. eigenvalues -- 2.29987 2.32163 2.43839 2.45511 2.46205 Alpha virt. eigenvalues -- 2.55634 2.56569 2.62185 2.67683 2.70915 Alpha virt. eigenvalues -- 2.73658 2.76322 2.82240 2.85406 3.00264 Alpha virt. eigenvalues -- 3.16122 3.42522 3.85457 4.03005 4.09462 Alpha virt. eigenvalues -- 4.13018 4.22469 4.35231 4.44370 4.79141 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15802 -14.34372 -10.23847 -10.21331 -10.18880 1 1 C 1S -0.00006 -0.00001 0.99291 -0.01008 0.00009 2 2S 0.00010 0.00002 0.04949 -0.00124 0.00009 3 2PX 0.00033 0.00003 0.00068 -0.00005 0.00001 4 2PY 0.00027 0.00001 0.00047 0.00030 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00103 0.00076 -0.02016 0.01018 -0.00394 7 3PX -0.00411 -0.00053 0.01068 -0.00264 0.00192 8 3PY -0.00392 -0.00004 0.00694 -0.00537 0.00130 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 -0.00002 -0.00849 -0.00025 0.00002 11 4YY 0.00000 -0.00004 -0.00879 -0.00033 0.00010 12 4ZZ -0.00012 -0.00002 -0.00936 -0.00017 0.00003 13 4XY -0.00003 0.00007 0.00033 0.00009 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00001 0.00955 0.99276 -0.01137 17 2S 0.00025 0.00017 -0.00031 0.04953 -0.00122 18 2PX -0.00006 0.00022 0.00016 0.00034 0.00034 19 2PY -0.00003 -0.00006 -0.00030 -0.00002 0.00020 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00318 -0.00066 0.01181 -0.02015 0.00931 22 3PX 0.00346 0.00045 -0.00884 0.00593 -0.00532 23 3PY -0.00173 -0.00032 0.00472 -0.00361 -0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00011 -0.00043 -0.00895 -0.00026 26 4YY -0.00010 0.00002 -0.00054 -0.00914 -0.00027 27 4ZZ 0.00005 -0.00003 -0.00037 -0.00937 -0.00011 28 4XY -0.00004 -0.00002 -0.00008 0.00000 -0.00010 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 -0.00001 0.00009 0.01088 0.99230 32 2S -0.00007 0.00002 0.00021 -0.00020 0.04983 33 2PX 0.00008 -0.00003 -0.00012 -0.00020 0.00003 34 2PY 0.00005 -0.00001 -0.00010 -0.00024 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00255 0.00032 -0.00851 0.00969 -0.02025 37 3PX -0.00029 0.00006 0.00066 0.00067 0.00006 38 3PY 0.00161 0.00037 -0.00489 0.00528 -0.00526 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 -0.00008 0.00005 -0.00049 -0.00915 41 4YY 0.00003 0.00000 0.00002 -0.00031 -0.00930 42 4ZZ 0.00000 -0.00002 0.00004 -0.00034 -0.00951 43 4XY 0.00002 0.00001 0.00003 -0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 0.00000 -0.00015 0.00012 0.02980 47 2S 0.00010 0.00000 -0.00042 0.00016 0.00081 48 2PX -0.00001 0.00000 -0.00002 -0.00006 -0.00031 49 2PY 0.00003 -0.00001 -0.00005 0.00003 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00179 -0.00027 0.00682 -0.00512 0.00860 52 3PX -0.00092 -0.00008 0.00350 -0.00255 0.00437 53 3PY -0.00046 -0.00017 0.00211 -0.00158 0.00133 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00001 0.00000 0.00008 -0.00063 56 4YY -0.00001 0.00000 0.00001 0.00002 -0.00058 57 4ZZ 0.00004 0.00000 -0.00015 0.00004 -0.00051 58 4XY 0.00003 -0.00002 -0.00004 0.00000 0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00008 -0.00019 0.00296 62 2S -0.00001 -0.00002 0.00021 -0.00030 0.00026 63 2PX 0.00006 0.00000 -0.00012 -0.00003 0.00000 64 2PY 0.00002 0.00001 -0.00005 0.00000 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00180 0.00032 -0.00784 0.00488 -0.00436 67 3PX 0.00075 0.00013 -0.00386 0.00256 -0.00225 68 3PY -0.00020 -0.00012 0.00129 -0.00083 0.00096 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00008 -0.00001 0.00001 71 4YY 0.00004 0.00000 0.00001 0.00002 0.00003 72 4ZZ 0.00002 -0.00001 0.00004 -0.00010 0.00001 73 4XY 0.00002 0.00000 0.00000 0.00002 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00418 -0.00004 -0.00028 77 2S 0.00017 0.00002 -0.00064 0.00009 -0.00024 78 2PX -0.00001 -0.00001 -0.00017 -0.00004 0.00000 79 2PY 0.00000 0.00000 0.00020 0.00002 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00206 -0.00061 0.01332 -0.00445 0.00374 82 3PX 0.00018 -0.00016 0.00151 0.00054 0.00008 83 3PY 0.00219 0.00025 -0.00773 0.00306 -0.00226 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00006 0.00002 -0.00050 0.00010 0.00001 86 4YY -0.00006 -0.00001 -0.00019 0.00004 -0.00001 87 4ZZ 0.00003 0.00000 -0.00033 0.00003 -0.00008 88 4XY 0.00002 0.00000 0.00000 -0.00005 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.99265 -0.00001 0.00017 -0.00004 0.00000 92 2S 0.02549 -0.00005 0.00125 -0.00022 -0.00001 93 2PX -0.00002 -0.00002 0.00001 0.00004 0.00000 94 2PY -0.00100 -0.00001 0.00002 -0.00003 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.01504 0.00044 -0.00728 0.00135 -0.00028 97 3PX -0.00125 0.00020 0.00248 -0.00052 0.00002 98 3PY -0.00062 -0.00004 0.00181 0.00014 -0.00013 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00824 -0.00003 0.00002 -0.00005 -0.00001 101 4YY -0.00837 -0.00006 0.00042 -0.00006 0.00002 102 4ZZ -0.00832 -0.00003 0.00098 -0.00013 -0.00004 103 4XY 0.00006 -0.00004 -0.00059 0.00004 0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00003 0.99268 -0.00008 -0.00001 -0.00001 107 2S 0.00014 0.03469 -0.00038 0.00034 -0.00010 108 2PX -0.00002 -0.00064 -0.00001 0.00024 0.00001 109 2PY -0.00001 -0.00087 -0.00002 -0.00012 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00171 0.00371 0.00400 -0.00177 0.00101 112 3PX 0.00088 0.00042 -0.00162 0.00066 -0.00037 113 3PY 0.00000 0.00043 0.00047 0.00007 0.00039 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00002 -0.00835 -0.00002 -0.00047 0.00005 116 4YY 0.00009 -0.00822 -0.00013 0.00005 0.00003 117 4ZZ 0.00004 -0.00827 -0.00016 0.00026 -0.00004 118 4XY 0.00003 0.00001 -0.00007 0.00027 -0.00003 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00039 -0.00007 0.00026 0.00004 -0.00001 122 2S -0.00119 -0.00045 -0.00024 0.00022 -0.00001 123 10 H 1S 0.00004 0.00030 -0.00009 0.00002 -0.00001 124 2S -0.00006 -0.00042 0.00023 0.00035 0.00015 125 11 H 1S 0.00004 0.00030 -0.00009 0.00002 -0.00001 126 2S -0.00006 -0.00042 0.00023 0.00035 0.00015 127 12 H 1S 0.00006 0.00000 -0.00014 0.00009 -0.00048 128 2S 0.00039 0.00016 -0.00103 0.00119 0.00084 129 13 H 1S -0.00002 0.00000 0.00011 -0.00009 0.00004 130 2S -0.00024 -0.00003 0.00099 -0.00059 0.00094 131 14 H 1S 0.00001 0.00000 -0.00009 0.00006 -0.00007 132 2S 0.00009 0.00004 -0.00069 0.00062 -0.00044 133 15 H 1S -0.00006 0.00000 0.00019 -0.00012 0.00007 134 2S -0.00078 -0.00004 0.00196 -0.00061 0.00055 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18612 -10.17974 -10.17864 -1.04580 -0.90489 1 1 C 1S -0.00017 0.00006 -0.00468 -0.08763 -0.01990 2 2S 0.00009 -0.00027 -0.00089 0.16365 0.04060 3 2PX 0.00002 0.00002 0.00033 0.10449 -0.02101 4 2PY 0.00000 0.00001 -0.00016 0.05732 -0.06186 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 6 3S -0.00421 0.00416 0.00948 0.06780 0.01034 7 3PX 0.00256 -0.00294 -0.00456 -0.04907 0.01618 8 3PY 0.00074 -0.00135 -0.00061 -0.04219 0.00176 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00007 -0.00004 -0.00039 0.01133 -0.00380 11 4YY 0.00002 -0.00004 -0.00032 -0.00284 0.00545 12 4ZZ 0.00003 -0.00010 -0.00018 -0.01466 -0.00146 13 4XY -0.00003 -0.00002 0.00012 0.01531 -0.00653 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00013 0.00030 0.00006 -0.02533 -0.10449 17 2S -0.00023 0.00018 0.00010 0.04909 0.19972 18 2PX 0.00007 -0.00001 0.00002 0.01203 0.07283 19 2PY -0.00002 0.00000 -0.00001 0.02612 -0.03691 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00334 -0.00517 -0.00395 -0.00999 0.10267 22 3PX -0.00314 0.00343 0.00192 0.03797 -0.03413 23 3PY 0.00059 -0.00048 -0.00092 -0.00603 0.00950 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 25 4XX -0.00003 0.00008 0.00002 0.00014 0.01144 26 4YY -0.00001 0.00006 0.00010 0.00497 -0.00458 27 4ZZ -0.00008 0.00005 0.00003 -0.00305 -0.01281 28 4XY 0.00002 0.00003 -0.00001 0.00096 -0.00802 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00415 -0.03014 0.00002 -0.00477 -0.04382 32 2S -0.00009 -0.00222 -0.00023 0.00929 0.08476 33 2PX 0.00004 0.00031 -0.00001 0.00446 0.03189 34 2PY -0.00004 -0.00020 -0.00003 0.00557 0.02223 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00468 0.01086 0.00381 0.03169 0.02814 37 3PX 0.00001 -0.00163 -0.00036 0.00143 0.00783 38 3PY -0.00273 0.00473 0.00224 0.01143 -0.01250 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX 0.00008 -0.00017 0.00000 0.00038 0.00411 41 4YY 0.00008 0.00005 -0.00003 0.00054 0.00032 42 4ZZ 0.00008 0.00006 -0.00009 -0.00039 -0.00476 43 4XY -0.00004 0.00007 0.00000 0.00062 0.00248 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04133 0.99147 0.00947 -0.00206 -0.01936 47 2S 0.00140 0.04981 0.00062 0.00516 0.03678 48 2PX -0.00001 0.00024 0.00001 0.00267 0.01770 49 2PY -0.00034 0.00014 -0.00004 0.00164 0.00267 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00839 -0.02049 -0.00482 -0.00817 0.03197 52 3PX 0.00257 -0.00460 -0.00219 -0.01017 0.00649 53 3PY 0.00369 -0.00333 -0.00157 -0.00306 0.00045 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00061 -0.00920 -0.00005 0.00017 0.00172 56 4YY -0.00081 -0.00915 0.00001 0.00015 0.00009 57 4ZZ -0.00062 -0.00947 -0.00004 0.00001 -0.00222 58 4XY 0.00008 -0.00009 0.00001 0.00015 -0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.99125 -0.04153 -0.03765 -0.00341 -0.01382 62 2S 0.04962 -0.00275 -0.00256 0.00645 0.02695 63 2PX 0.00021 -0.00009 -0.00032 0.00530 0.01026 64 2PY -0.00007 0.00033 -0.00013 0.00052 -0.00655 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01908 0.01037 0.00976 0.03220 0.00598 67 3PX -0.00439 0.00365 0.00468 0.01124 -0.00463 68 3PY 0.00208 -0.00340 -0.00056 0.00707 -0.00073 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00924 0.00017 0.00002 0.00056 0.00055 71 4YY -0.00915 -0.00006 0.00000 -0.00005 0.00062 72 4ZZ -0.00949 0.00018 0.00014 -0.00030 -0.00151 73 4XY 0.00007 -0.00003 -0.00013 0.00028 -0.00034 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.03674 -0.01093 0.99206 -0.01596 -0.01235 77 2S 0.00115 -0.00036 0.04994 0.03160 0.02343 78 2PX 0.00028 0.00001 0.00011 0.02234 0.00056 79 2PY 0.00024 0.00002 -0.00033 -0.00548 -0.01449 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00896 -0.00540 -0.02025 -0.01824 0.02731 82 3PX -0.00077 -0.00034 -0.00077 0.01781 -0.00187 83 3PY -0.00430 0.00315 0.00529 0.03147 -0.00848 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00075 0.00017 -0.00914 0.00526 -0.00037 86 4YY -0.00060 0.00017 -0.00929 -0.00121 0.00110 87 4ZZ -0.00058 0.00017 -0.00952 -0.00162 -0.00141 88 4XY -0.00010 0.00004 0.00002 -0.00107 -0.00057 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 -0.00003 -0.00001 -0.19858 0.04103 92 2S 0.00001 -0.00016 -0.00012 0.43116 -0.09186 93 2PX 0.00002 0.00001 -0.00001 -0.02840 -0.00188 94 2PY -0.00001 0.00000 0.00000 -0.12027 0.00997 95 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00001 96 3S -0.00043 0.00122 0.00063 0.46181 -0.10455 97 3PX -0.00011 -0.00022 -0.00001 -0.01830 -0.00142 98 3PY 0.00014 -0.00018 -0.00016 -0.06525 0.00551 99 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 100 4XX 0.00005 -0.00009 0.00002 0.00865 -0.00222 101 4YY -0.00003 -0.00008 0.00001 0.00754 0.00085 102 4ZZ -0.00002 -0.00008 -0.00007 -0.01372 0.00154 103 4XY 0.00001 0.00001 0.00001 -0.00295 0.00241 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 8 N 1S -0.00002 -0.00001 -0.00001 -0.01788 -0.17601 107 2S -0.00008 -0.00002 -0.00005 0.03551 0.36199 108 2PX -0.00001 0.00002 0.00001 -0.01082 -0.06996 109 2PY 0.00000 0.00001 -0.00001 0.00683 -0.05208 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00013 111 3S 0.00120 -0.00059 -0.00011 0.02249 0.39738 112 3PX -0.00045 0.00013 -0.00001 0.00446 -0.04265 113 3PY 0.00020 -0.00024 0.00014 0.00525 -0.02187 114 3PZ 0.00000 0.00000 0.00000 0.00001 0.00007 115 4XX -0.00001 -0.00001 -0.00003 -0.00024 -0.00180 116 4YY -0.00003 -0.00004 -0.00001 0.00217 -0.00318 117 4ZZ -0.00002 -0.00003 -0.00004 -0.00046 0.00442 118 4XY -0.00002 0.00002 -0.00004 -0.00112 -0.00855 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 9 H 1S 0.00002 -0.00002 0.00001 0.11488 -0.01738 122 2S -0.00002 0.00010 0.00011 -0.00929 0.00260 123 10 H 1S -0.00002 -0.00003 -0.00001 0.00763 0.11100 124 2S 0.00007 -0.00006 -0.00001 -0.00080 0.00405 125 11 H 1S -0.00002 -0.00003 -0.00001 0.00763 0.11099 126 2S 0.00007 -0.00006 -0.00001 -0.00080 0.00404 127 12 H 1S -0.00008 0.00005 0.00006 0.00117 0.01852 128 2S -0.00055 0.00088 0.00054 0.00141 -0.00076 129 13 H 1S 0.00003 -0.00050 -0.00008 -0.00002 0.00596 130 2S 0.00093 0.00070 -0.00051 -0.00346 0.00020 131 14 H 1S -0.00048 0.00007 0.00007 0.00029 0.00401 132 2S 0.00090 0.00085 0.00082 -0.00082 -0.00128 133 15 H 1S 0.00001 -0.00009 -0.00047 0.00454 0.00272 134 2S 0.00087 -0.00066 0.00081 -0.00792 0.00020 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.83143 -0.73496 -0.71757 -0.61199 -0.59264 1 1 C 1S -0.06610 0.06841 0.09826 -0.00327 0.09114 2 2S 0.13025 -0.14129 -0.20226 0.00887 -0.19932 3 2PX -0.08601 0.09494 0.02848 -0.08977 -0.04968 4 2PY -0.02480 -0.05587 0.09111 0.23324 -0.02685 5 2PZ 0.00001 -0.00002 -0.00001 0.00002 -0.00002 6 3S 0.08240 -0.09710 -0.15174 -0.00250 -0.12875 7 3PX -0.03108 0.01202 0.01956 -0.01450 -0.04286 8 3PY -0.01830 0.00622 0.02812 0.03540 0.01177 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX -0.00073 -0.00230 0.01021 0.00396 0.00887 11 4YY 0.00015 0.00460 -0.00588 -0.00415 0.00156 12 4ZZ -0.00726 0.00656 0.00944 -0.00084 0.00877 13 4XY -0.00367 0.00780 0.00378 0.00341 -0.00353 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.04498 -0.03682 0.10768 0.08106 -0.03294 17 2S 0.08791 0.07340 -0.21880 -0.16978 0.06845 18 2PX -0.10087 -0.07439 0.06248 -0.07819 -0.07342 19 2PY 0.03383 -0.07601 -0.07273 -0.12657 -0.16214 20 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00003 21 3S 0.04905 0.06229 -0.15634 -0.13738 0.05533 22 3PX -0.00823 -0.00856 -0.00275 -0.03794 0.00564 23 3PY 0.00157 -0.00464 -0.00019 -0.02469 -0.02653 24 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 25 4XX -0.00338 0.00302 0.00791 0.00490 0.00215 26 4YY 0.00306 -0.00401 -0.00427 0.00294 -0.00609 27 4ZZ -0.00459 -0.00345 0.00983 0.00760 -0.00267 28 4XY 0.00492 0.00983 -0.00392 0.00143 0.00596 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08531 -0.12937 0.03131 -0.08167 -0.05912 32 2S 0.16285 0.25458 -0.06200 0.16814 0.11965 33 2PX -0.02788 -0.02576 -0.10591 -0.05825 0.16244 34 2PY 0.05620 0.01786 -0.02515 -0.07422 -0.02864 35 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 36 3S 0.11239 0.19883 -0.05139 0.12707 0.11524 37 3PX -0.00483 0.00089 -0.01122 -0.00379 0.05773 38 3PY 0.00804 -0.00943 -0.00289 -0.04978 -0.01985 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX 0.00151 0.00197 0.00282 -0.00348 -0.00579 41 4YY 0.00311 0.00131 -0.00286 0.00122 0.00338 42 4ZZ -0.00972 -0.01280 0.00307 -0.00658 -0.00526 43 4XY -0.00200 -0.00194 -0.00995 -0.00492 0.00627 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.10136 -0.08256 -0.09330 -0.00255 0.09916 47 2S 0.19392 0.16268 0.18392 0.00445 -0.20388 48 2PX 0.04769 0.06412 -0.04161 0.08168 0.06671 49 2PY 0.04063 -0.06679 0.06725 -0.13320 0.02086 50 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 51 3S 0.11977 0.11894 0.14968 0.01790 -0.16495 52 3PX 0.00302 0.00182 -0.01193 0.02455 0.04385 53 3PY 0.00374 -0.01807 0.00367 -0.03324 0.01767 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00261 0.00799 -0.00480 0.00646 0.00095 56 4YY 0.00376 -0.00557 0.00708 -0.00609 0.00264 57 4ZZ -0.01138 -0.00807 -0.00901 -0.00029 0.00796 58 4XY 0.00038 -0.00333 0.00171 -0.00312 -0.00614 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.10546 0.04944 -0.11380 0.07650 -0.04031 62 2S 0.20221 -0.09886 0.22592 -0.15690 0.08152 63 2PX 0.05714 -0.05299 -0.01748 0.05804 0.04930 64 2PY -0.02684 -0.09598 -0.04721 0.04020 0.17766 65 2PZ -0.00001 0.00000 0.00000 0.00000 0.00001 66 3S 0.13683 -0.06793 0.17070 -0.11674 0.07407 67 3PX 0.00969 0.00049 -0.01759 0.03517 0.00785 68 3PY -0.00435 -0.01939 -0.00144 0.00617 0.04470 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00315 -0.00709 -0.00212 0.00092 0.00580 71 4YY 0.00340 0.00576 0.00452 0.00176 -0.00755 72 4ZZ -0.01192 0.00466 -0.01101 0.00650 -0.00366 73 4XY -0.00004 -0.00665 -0.00240 0.00518 0.00322 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.09672 0.12907 -0.00284 -0.06772 -0.05745 77 2S 0.18507 -0.25352 0.00482 0.13804 0.11899 78 2PX -0.00551 -0.01708 -0.11533 0.10935 -0.16200 79 2PY -0.06354 0.02475 -0.00131 0.06880 0.02264 80 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 81 3S 0.11005 -0.20080 0.01490 0.11906 0.06807 82 3PX -0.00111 -0.00462 -0.01575 0.03852 -0.05465 83 3PY 0.00197 -0.00870 -0.00901 0.04296 0.02843 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00230 -0.00245 -0.00067 -0.00143 -0.00546 86 4YY 0.00349 -0.00145 0.00117 0.00010 0.00288 87 4ZZ -0.01077 0.01262 -0.00031 -0.00577 -0.00429 88 4XY 0.00121 0.00114 0.01102 -0.00433 0.00729 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.02616 -0.02753 -0.03958 -0.01566 -0.03151 92 2S -0.06362 0.06418 0.09414 0.03804 0.07216 93 2PX -0.03459 0.07598 0.08083 -0.12693 0.22849 94 2PY 0.01270 -0.01678 0.00945 0.08261 0.01978 95 2PZ 0.00002 -0.00004 -0.00004 0.00006 -0.00012 96 3S -0.04853 0.07496 0.09951 0.04211 0.10904 97 3PX -0.02284 0.03935 0.04421 -0.06533 0.11893 98 3PY 0.00221 -0.00838 0.00669 0.05044 0.00725 99 3PZ 0.00001 -0.00002 -0.00002 0.00003 -0.00006 100 4XX -0.00017 -0.00191 0.00105 0.00678 -0.00022 101 4YY -0.00266 0.00250 -0.00067 -0.01114 -0.00060 102 4ZZ -0.00085 -0.00024 0.00088 0.00214 0.00016 103 4XY 0.00520 -0.00738 -0.01022 0.00577 -0.01891 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 8 N 1S 0.06757 0.02883 -0.05312 -0.01984 0.01740 107 2S -0.14240 -0.06308 0.11344 0.04537 -0.03960 108 2PX -0.00195 -0.02085 0.06316 0.09908 -0.04599 109 2PY 0.03499 0.01923 -0.07548 -0.13712 0.00610 110 2PZ -0.00006 -0.00004 0.00007 0.00000 -0.00013 111 3S -0.15515 -0.07102 0.14698 0.06309 -0.05383 112 3PX -0.00033 -0.00878 0.02180 0.03849 -0.02215 113 3PY 0.01510 0.01077 -0.03284 -0.07461 0.00036 114 3PZ -0.00003 -0.00002 0.00003 0.00000 -0.00006 115 4XX 0.00549 0.00449 -0.01102 -0.00923 0.00599 116 4YY -0.00116 -0.00081 0.00333 0.00406 -0.00161 117 4ZZ -0.00385 -0.00311 0.00611 0.00745 -0.00324 118 4XY 0.00187 0.00225 0.00041 0.00367 0.00498 119 4XZ -0.00001 -0.00001 0.00001 0.00001 -0.00001 120 4YZ -0.00001 0.00000 0.00001 0.00001 0.00000 121 9 H 1S -0.03220 0.04518 0.05023 -0.06829 0.10020 122 2S -0.00370 0.00673 0.01441 -0.01753 0.04212 123 10 H 1S -0.05151 -0.02709 0.06252 0.06475 -0.02135 124 2S -0.00540 -0.00440 0.01511 0.02541 -0.00720 125 11 H 1S -0.05151 -0.02711 0.06251 0.06463 -0.02149 126 2S -0.00540 -0.00441 0.01512 0.02538 -0.00726 127 12 H 1S 0.03153 0.07865 -0.01578 0.09561 0.06831 128 2S 0.00260 0.01535 -0.00117 0.03448 0.02668 129 13 H 1S 0.03977 0.04941 0.06104 0.00621 -0.11040 130 2S 0.00464 0.00868 0.01348 0.00341 -0.04005 131 14 H 1S 0.04196 -0.02986 0.07509 -0.07573 0.04591 132 2S 0.00608 -0.00392 0.01543 -0.02532 0.01957 133 15 H 1S 0.03641 -0.07527 0.00489 0.07820 0.06201 134 2S 0.00024 -0.01101 0.00631 0.02410 0.02252 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.52783 -0.50324 -0.50232 -0.46071 -0.44065 1 1 C 1S -0.00013 0.01071 -0.00026 -0.04598 0.03940 2 2S -0.00068 -0.02145 0.00052 0.09937 -0.08835 3 2PX -0.18809 -0.00411 0.00043 0.16302 0.17281 4 2PY -0.14181 -0.05763 0.00161 -0.12198 0.07693 5 2PZ 0.00004 0.00143 0.05675 -0.00011 -0.00003 6 3S -0.02445 -0.01464 0.00032 0.12333 -0.12180 7 3PX -0.03164 0.05688 -0.00153 0.01418 0.05290 8 3PY -0.01229 0.00063 0.00011 -0.06138 -0.00520 9 3PZ 0.00001 0.00051 0.02080 -0.00003 -0.00001 10 4XX 0.00497 0.00370 -0.00010 0.00138 0.00624 11 4YY -0.00792 -0.00089 0.00003 -0.00784 0.00097 12 4ZZ 0.00323 0.00229 -0.00006 -0.00516 -0.00058 13 4XY -0.01237 -0.01900 0.00051 0.00540 0.00911 14 4XZ 0.00000 0.00004 0.00162 0.00000 0.00000 15 4YZ 0.00000 -0.00008 -0.00327 0.00000 0.00000 16 2 C 1S 0.02788 -0.00237 0.00007 0.04687 0.01180 17 2S -0.06494 0.00398 -0.00013 -0.10001 -0.02552 18 2PX -0.09220 0.22307 -0.00578 -0.03668 0.17596 19 2PY 0.13288 0.06741 -0.00179 0.21482 -0.04827 20 2PZ 0.00013 0.00339 0.13333 -0.00013 -0.00008 21 3S -0.02986 0.04098 -0.00102 -0.12269 -0.05075 22 3PX -0.05170 0.00343 0.00008 0.03847 0.00467 23 3PY 0.05892 -0.00236 0.00017 0.05701 0.00095 24 3PZ 0.00005 0.00155 0.06046 -0.00008 -0.00002 25 4XX 0.00019 0.00465 -0.00011 -0.00835 0.01491 26 4YY 0.00193 -0.00360 0.00009 0.01421 -0.01194 27 4ZZ 0.00212 -0.00220 0.00006 0.00447 -0.00154 28 4XY -0.00536 -0.00231 0.00009 0.00686 0.00024 29 4XZ 0.00001 0.00031 0.01198 -0.00001 -0.00001 30 4YZ -0.00001 -0.00012 -0.00456 0.00000 0.00000 31 3 C 1S 0.01469 0.01068 -0.00039 -0.04091 -0.00649 32 2S -0.03039 -0.01896 0.00073 0.08358 0.01883 33 2PX -0.11699 -0.14793 0.00389 -0.13341 -0.18348 34 2PY 0.11733 -0.13808 0.00337 -0.15309 0.09775 35 2PZ 0.00005 0.00106 0.04158 -0.00006 -0.00001 36 3S -0.05239 -0.06983 0.00222 0.12555 -0.02012 37 3PX -0.03161 -0.06558 0.00175 -0.04026 -0.03874 38 3PY 0.03367 -0.06771 0.00172 -0.03643 0.00800 39 3PZ 0.00002 0.00051 0.02023 -0.00002 -0.00001 40 4XX -0.00042 0.00477 -0.00013 -0.01119 0.00231 41 4YY -0.00122 -0.00172 0.00006 0.01088 -0.00613 42 4ZZ 0.00087 0.00153 -0.00005 -0.00303 0.00020 43 4XY -0.00259 -0.00340 0.00009 -0.00320 -0.01106 44 4XZ 0.00000 0.00008 0.00321 0.00000 0.00000 45 4YZ 0.00000 0.00005 0.00191 0.00000 0.00000 46 4 C 1S -0.02042 -0.03786 0.00106 0.04088 -0.01540 47 2S 0.04138 0.07780 -0.00218 -0.08471 0.03483 48 2PX 0.11153 -0.07623 0.00206 0.11317 0.27527 49 2PY -0.01758 -0.21206 0.00545 -0.10261 0.05206 50 2PZ 0.00000 0.00034 0.01384 -0.00004 -0.00002 51 3S 0.03175 0.08905 -0.00253 -0.11385 0.07008 52 3PX 0.03613 -0.02456 0.00064 0.03716 0.09859 53 3PY -0.00882 -0.06420 0.00164 -0.03778 0.01511 54 3PZ 0.00000 0.00010 0.00401 -0.00002 -0.00001 55 4XX 0.00140 0.00341 -0.00009 0.00052 -0.00433 56 4YY -0.00528 -0.00304 0.00008 0.00247 -0.00159 57 4ZZ -0.00215 -0.00275 0.00008 0.00306 -0.00072 58 4XY 0.00436 0.00399 -0.00012 -0.00974 -0.00334 59 4XZ 0.00000 0.00003 0.00118 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 61 5 C 1S 0.04825 0.04719 -0.00129 -0.03074 -0.00915 62 2S -0.10199 -0.09742 0.00267 0.06350 0.02212 63 2PX 0.17519 0.00516 -0.00032 -0.02396 0.25391 64 2PY -0.05048 0.09299 -0.00217 0.19078 -0.00437 65 2PZ -0.00002 0.00023 0.00880 0.00000 -0.00003 66 3S -0.10875 -0.11483 0.00316 0.08222 0.04002 67 3PX 0.06557 -0.00357 0.00004 -0.01008 0.09459 68 3PY -0.03056 0.01801 -0.00041 0.05004 0.02857 69 3PZ -0.00001 0.00010 0.00411 0.00000 -0.00001 70 4XX -0.00121 -0.00081 0.00003 0.00664 -0.00752 71 4YY 0.00090 0.00555 -0.00015 -0.00768 0.00260 72 4ZZ 0.00309 0.00402 -0.00011 -0.00241 -0.00021 73 4XY 0.00370 0.00863 -0.00023 -0.00432 0.00156 74 4XZ 0.00000 0.00002 0.00072 0.00000 0.00000 75 4YZ 0.00000 -0.00001 -0.00028 0.00000 0.00000 76 6 C 1S -0.02928 -0.06261 0.00165 0.02427 -0.00607 77 2S 0.05872 0.12870 -0.00339 -0.04875 0.01460 78 2PX 0.04991 -0.02150 0.00035 -0.14314 -0.18086 79 2PY -0.10839 0.15237 -0.00382 -0.07505 -0.03303 80 2PZ 0.00000 0.00044 0.01723 -0.00001 0.00001 81 3S 0.06140 0.17909 -0.00482 -0.07318 0.00140 82 3PX 0.00594 -0.01718 0.00033 -0.06108 -0.01455 83 3PY -0.04218 0.04189 -0.00102 -0.01220 0.00321 84 3PZ 0.00000 0.00020 0.00773 -0.00001 0.00000 85 4XX -0.00794 -0.00758 0.00021 0.00678 -0.00394 86 4YY 0.00296 0.00627 -0.00017 -0.00579 0.00292 87 4ZZ -0.00272 -0.00435 0.00012 0.00219 -0.00026 88 4XY -0.00452 -0.00323 0.00009 0.00192 0.01171 89 4XZ 0.00000 0.00003 0.00130 0.00000 0.00000 90 4YZ 0.00000 -0.00003 -0.00110 0.00000 0.00000 91 7 O 1S 0.00059 0.02687 -0.00069 0.03526 -0.00543 92 2S -0.00296 -0.05765 0.00147 -0.08071 0.01053 93 2PX 0.32362 0.14992 -0.00428 -0.08156 -0.18724 94 2PY -0.02903 -0.08442 0.00217 -0.20471 -0.01007 95 2PZ -0.00016 0.00085 0.03761 -0.00004 0.00012 96 3S -0.00285 -0.12395 0.00322 -0.11674 0.03577 97 3PX 0.16899 0.08975 -0.00253 -0.05059 -0.10660 98 3PY -0.02350 -0.04681 0.00119 -0.13106 -0.00922 99 3PZ -0.00008 0.00060 0.02570 -0.00003 0.00007 100 4XX 0.00208 -0.00061 0.00001 -0.00777 -0.00598 101 4YY 0.00537 0.01163 -0.00030 0.01731 -0.00095 102 4ZZ -0.00132 -0.00010 0.00000 -0.00314 -0.00099 103 4XY -0.02010 -0.00956 0.00027 0.00905 0.01036 104 4XZ -0.00001 -0.00002 -0.00076 0.00001 0.00001 105 4YZ 0.00001 -0.00009 -0.00369 0.00001 -0.00001 106 8 N 1S -0.01312 -0.00785 0.00023 -0.00288 -0.01779 107 2S 0.02520 0.01514 -0.00045 0.00572 0.03666 108 2PX 0.15003 -0.12997 0.00367 0.20086 -0.14191 109 2PY -0.05679 0.18434 -0.00419 -0.05905 0.13586 110 2PZ 0.00049 0.01202 0.46684 -0.00038 -0.00015 111 3S 0.05916 0.04773 -0.00137 -0.01654 0.10179 112 3PX 0.07079 -0.06656 0.00190 0.12295 -0.08989 113 3PY -0.02161 0.11890 -0.00280 -0.02126 0.09200 114 3PZ 0.00024 0.00619 0.24070 -0.00019 -0.00009 115 4XX -0.01171 0.00627 -0.00017 -0.01451 0.00619 116 4YY 0.00695 -0.00654 0.00009 0.01016 -0.00980 117 4ZZ 0.00510 -0.00658 0.00026 0.00529 -0.00516 118 4XY -0.00338 -0.00347 0.00007 -0.00655 -0.00157 119 4XZ 0.00001 -0.00016 -0.00569 0.00002 -0.00001 120 4YZ -0.00003 -0.00078 -0.03012 0.00002 0.00001 121 9 H 1S 0.14479 0.08782 -0.00244 0.01203 -0.06983 122 2S 0.07798 0.04196 -0.00119 -0.00296 -0.05107 123 10 H 1S 0.04611 -0.07279 -0.22218 0.05153 -0.05032 124 2S 0.02549 -0.03872 -0.13216 0.03827 -0.03779 125 11 H 1S 0.04658 -0.06110 0.22568 0.05118 -0.05036 126 2S 0.02577 -0.03182 0.13402 0.03799 -0.03781 127 12 H 1S -0.07808 0.05311 -0.00116 0.12713 -0.06415 128 2S -0.04778 0.03166 -0.00070 0.09817 -0.06674 129 13 H 1S -0.02101 0.13266 -0.00355 -0.06269 -0.13400 130 2S -0.01550 0.08512 -0.00228 -0.03962 -0.11493 131 14 H 1S -0.13343 -0.02801 0.00094 0.09076 -0.12773 132 2S -0.07112 -0.01074 0.00041 0.06387 -0.10906 133 15 H 1S -0.02810 0.13863 -0.00355 -0.06333 -0.00316 134 2S -0.01977 0.07778 -0.00199 -0.05212 -0.00481 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42356 -0.39123 -0.38162 -0.36832 -0.33281 1 1 C 1S 0.02122 0.00002 0.00952 0.01262 0.00958 2 2S -0.04710 -0.00005 -0.02278 -0.03380 -0.02066 3 2PX 0.15703 -0.00001 -0.07128 0.16991 0.08294 4 2PY -0.07821 -0.00037 -0.09910 -0.02203 -0.26173 5 2PZ -0.00003 0.30735 -0.00061 -0.00018 -0.00002 6 3S -0.07011 0.00006 0.00373 0.00347 -0.05121 7 3PX -0.00822 0.00001 -0.02439 -0.01052 0.05421 8 3PY 0.03834 0.00002 0.04601 -0.07222 0.01127 9 3PZ 0.00000 0.16976 -0.00034 -0.00009 0.00001 10 4XX -0.00786 -0.00001 -0.00816 0.00981 -0.01868 11 4YY 0.01256 0.00002 0.00986 -0.00340 0.01889 12 4ZZ 0.00050 0.00000 0.00209 -0.00239 0.00254 13 4XY 0.00584 0.00001 0.00746 0.01332 0.00043 14 4XZ 0.00000 0.00728 -0.00001 -0.00001 0.00003 15 4YZ 0.00000 0.00457 -0.00001 -0.00001 0.00002 16 2 C 1S -0.03298 -0.00006 -0.02654 -0.01771 -0.01769 17 2S 0.06886 0.00012 0.05264 0.04469 0.03675 18 2PX -0.17664 0.00006 0.01808 -0.11393 0.01082 19 2PY 0.04898 0.00023 0.06967 -0.07564 0.25474 20 2PZ 0.00000 0.14616 -0.00030 0.00004 -0.00026 21 3S 0.14327 0.00032 0.17582 -0.02538 0.13065 22 3PX 0.00056 -0.00015 -0.07676 0.04824 0.00570 23 3PY 0.06795 0.00006 0.02712 -0.04965 0.12879 24 3PZ -0.00002 0.08096 -0.00016 0.00001 -0.00017 25 4XX -0.00121 -0.00002 0.00053 -0.01236 -0.01374 26 4YY -0.00434 0.00001 -0.00212 0.00534 0.01046 27 4ZZ -0.00079 0.00000 -0.00205 0.00073 0.00003 28 4XY 0.00664 -0.00002 -0.00654 0.00536 0.00246 29 4XZ 0.00000 -0.00700 0.00002 0.00001 0.00002 30 4YZ 0.00000 0.01037 -0.00002 -0.00001 0.00001 31 3 C 1S -0.00637 0.00006 0.01421 0.02484 0.01400 32 2S 0.01768 -0.00011 -0.02242 -0.05599 -0.03657 33 2PX -0.02782 -0.00017 -0.09359 0.21526 0.02010 34 2PY 0.29914 0.00002 0.05688 -0.00796 -0.19316 35 2PZ 0.00001 0.10271 -0.00023 -0.00002 -0.00043 36 3S 0.05881 -0.00036 -0.12458 -0.04500 -0.04382 37 3PX -0.01088 -0.00011 -0.06945 0.10664 0.00865 38 3PY 0.09639 -0.00010 -0.03419 0.02264 -0.05325 39 3PZ 0.00001 0.05236 -0.00013 0.00000 -0.00027 40 4XX 0.00687 0.00001 0.00575 0.00488 -0.01150 41 4YY -0.01319 -0.00001 -0.00824 -0.00086 0.01928 42 4ZZ 0.00044 0.00001 0.00195 0.00109 -0.00007 43 4XY 0.00672 0.00001 0.00553 0.01019 -0.00295 44 4XZ 0.00000 0.00089 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00541 -0.00001 0.00000 -0.00001 46 4 C 1S -0.01790 0.00000 0.00759 -0.00842 -0.00373 47 2S 0.03698 -0.00002 -0.02142 0.01002 0.00890 48 2PX 0.07718 -0.00014 -0.01979 -0.25085 -0.05840 49 2PY -0.08610 -0.00059 -0.27621 -0.04318 0.18764 50 2PZ -0.00002 0.09008 -0.00025 -0.00003 -0.00043 51 3S 0.05729 0.00003 -0.01239 0.04721 0.01845 52 3PX 0.00726 0.00002 0.01567 -0.05617 -0.02011 53 3PY 0.00040 -0.00019 -0.08148 -0.02034 0.06743 54 3PZ -0.00001 0.05109 -0.00014 -0.00002 -0.00026 55 4XX 0.00999 0.00002 0.01006 0.00280 -0.01109 56 4YY -0.01173 -0.00001 -0.00481 0.00329 0.00839 57 4ZZ -0.00134 0.00000 -0.00041 -0.00166 -0.00009 58 4XY -0.00016 0.00002 0.00735 0.02242 -0.00166 59 4XZ 0.00000 0.00397 -0.00001 0.00000 -0.00001 60 4YZ 0.00000 0.00296 -0.00001 0.00000 -0.00001 61 5 C 1S 0.02706 0.00001 0.00298 0.00472 -0.00806 62 2S -0.05851 -0.00003 -0.01072 -0.00226 0.02158 63 2PX -0.12556 0.00024 0.03460 0.28048 0.07940 64 2PY 0.08016 0.00055 0.27790 0.04049 -0.17852 65 2PZ 0.00001 0.11066 -0.00024 -0.00009 -0.00042 66 3S -0.10066 -0.00006 -0.01018 -0.02272 -0.00624 67 3PX -0.03007 0.00008 0.02155 0.06989 0.00528 68 3PY 0.04517 0.00016 0.08630 0.01213 -0.05867 69 3PZ 0.00000 0.05776 -0.00014 -0.00004 -0.00025 70 4XX -0.00270 0.00002 0.01128 -0.00935 -0.01505 71 4YY 0.00789 -0.00001 -0.00829 0.00302 0.00908 72 4ZZ 0.00162 0.00000 -0.00068 0.00156 0.00009 73 4XY -0.00433 0.00002 0.00325 0.02127 0.00569 74 4XZ 0.00000 0.00593 -0.00001 0.00000 -0.00001 75 4YZ 0.00000 -0.00037 0.00000 0.00000 0.00001 76 6 C 1S 0.00355 -0.00001 0.00740 -0.02340 0.01148 77 2S -0.01127 0.00003 -0.00771 0.05147 -0.03170 78 2PX -0.09914 -0.00038 -0.12588 -0.23665 -0.12219 79 2PY 0.30292 -0.00037 -0.18134 -0.07482 0.16707 80 2PZ 0.00002 0.16739 -0.00036 -0.00007 -0.00023 81 3S -0.05288 -0.00008 -0.07538 0.05864 -0.03261 82 3PX -0.06691 -0.00019 -0.06927 -0.09233 -0.05698 83 3PY 0.09341 -0.00012 -0.05460 -0.00420 0.00427 84 3PZ 0.00001 0.08892 -0.00020 -0.00004 -0.00015 85 4XX -0.00654 0.00000 0.00579 -0.00555 -0.01299 86 4YY 0.01266 -0.00001 -0.01075 0.00155 0.02009 87 4ZZ -0.00029 0.00000 0.00150 -0.00109 -0.00024 88 4XY -0.00159 0.00000 -0.00006 0.00977 0.00122 89 4XZ 0.00000 0.00645 -0.00001 0.00000 0.00001 90 4YZ 0.00000 -0.00672 0.00001 0.00000 0.00001 91 7 O 1S 0.00092 -0.00012 -0.05593 0.00729 -0.03589 92 2S -0.00246 0.00027 0.12334 -0.01714 0.07676 93 2PX -0.05634 0.00017 -0.03085 -0.09836 -0.00708 94 2PY -0.03004 0.00057 0.36076 -0.18540 0.31349 95 2PZ 0.00004 0.38834 -0.00068 -0.00021 0.00057 96 3S 0.00471 0.00049 0.21589 0.01164 0.13298 97 3PX -0.02894 0.00016 -0.00017 -0.06771 0.01242 98 3PY -0.02431 0.00035 0.23120 -0.12718 0.21553 99 3PZ 0.00002 0.25992 -0.00047 -0.00015 0.00041 100 4XX -0.00506 -0.00001 0.00076 -0.00760 -0.00410 101 4YY 0.00401 -0.00004 -0.02473 0.01059 -0.01582 102 4ZZ -0.00055 -0.00001 0.00385 -0.00306 0.00308 103 4XY 0.00390 -0.00001 0.00267 0.00598 0.00392 104 4XZ 0.00000 -0.00719 0.00002 0.00001 0.00000 105 4YZ 0.00000 -0.02294 0.00003 0.00001 -0.00003 106 8 N 1S 0.00649 0.00002 -0.00220 0.02546 0.00527 107 2S -0.01354 -0.00005 0.00815 -0.05661 -0.00800 108 2PX 0.12181 -0.00020 -0.04975 0.02767 0.10688 109 2PY -0.08220 -0.00034 -0.01750 -0.14500 -0.01238 110 2PZ -0.00005 -0.10908 0.00027 0.00027 0.00000 111 3S -0.05205 -0.00006 0.02342 -0.13487 -0.05140 112 3PX 0.08250 -0.00016 -0.04122 0.02159 0.07206 113 3PY -0.05405 -0.00018 -0.01935 -0.09826 -0.02179 114 3PZ -0.00003 -0.04900 0.00013 0.00017 0.00004 115 4XX -0.00544 0.00000 0.00310 -0.00046 -0.00350 116 4YY 0.00532 0.00003 -0.00173 0.00671 0.00495 117 4ZZ 0.00382 -0.00002 0.00110 -0.00032 0.00390 118 4XY -0.00205 0.00000 -0.00187 0.00461 -0.00785 119 4XZ 0.00001 -0.00382 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.01086 -0.00002 -0.00002 0.00000 121 9 H 1S -0.02048 -0.00024 -0.11781 -0.00231 -0.10123 122 2S -0.01672 -0.00017 -0.06727 -0.03053 -0.05888 123 10 H 1S 0.03887 0.06481 0.00109 0.03242 0.02089 124 2S 0.02347 0.05405 -0.00502 0.02821 0.02638 125 11 H 1S 0.03878 -0.06477 0.00136 0.03250 0.02093 126 2S 0.02342 -0.05399 -0.00477 0.02828 0.02635 127 12 H 1S -0.18347 -0.00010 -0.06593 -0.01059 0.14025 128 2S -0.16682 -0.00009 -0.07253 0.00939 0.16854 129 13 H 1S 0.01242 0.00030 0.11209 0.17658 -0.04332 130 2S 0.00588 0.00030 0.11863 0.17882 -0.04791 131 14 H 1S 0.06039 0.00000 0.05490 -0.17699 -0.10619 132 2S 0.06211 0.00001 0.05807 -0.18067 -0.12227 133 15 H 1S 0.18609 -0.00020 -0.12010 -0.01064 0.12984 134 2S 0.16053 -0.00016 -0.09223 -0.03009 0.17762 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.32454 -0.27453 -0.24475 -0.21058 0.00053 1 1 C 1S 0.00000 0.02266 -0.00004 -0.00002 -0.00001 2 2S 0.00000 -0.05310 0.00010 0.00004 0.00002 3 2PX -0.00015 -0.01247 0.00004 -0.00006 0.00001 4 2PY 0.00049 0.09633 -0.00019 -0.00007 -0.00005 5 2PZ 0.04869 -0.00001 0.01000 -0.26589 -0.00430 6 3S 0.00007 -0.10799 0.00023 0.00009 0.00011 7 3PX -0.00009 -0.03598 0.00008 0.00004 0.00003 8 3PY -0.00001 0.03871 -0.00007 -0.00004 -0.00006 9 3PZ 0.04332 0.00002 0.00266 -0.15514 -0.01762 10 4XX 0.00004 -0.00003 0.00000 0.00001 0.00000 11 4YY -0.00004 0.00202 0.00000 -0.00001 0.00000 12 4ZZ -0.00001 0.00015 0.00000 -0.00001 0.00000 13 4XY 0.00000 0.00618 -0.00001 0.00000 0.00001 14 4XZ 0.01796 -0.00002 -0.01244 0.01912 -0.01834 15 4YZ 0.01163 0.00004 0.01531 0.01465 0.02618 16 2 C 1S 0.00004 0.00501 -0.00001 0.00000 0.00000 17 2S -0.00008 -0.01796 0.00004 0.00001 0.00001 18 2PX -0.00012 -0.13084 0.00021 0.00006 -0.00001 19 2PY -0.00048 -0.05782 0.00009 0.00001 0.00000 20 2PZ -0.12008 -0.00077 -0.28764 -0.23872 -0.32182 21 3S -0.00025 0.06441 -0.00013 -0.00010 -0.00004 22 3PX -0.00002 0.03005 -0.00013 -0.00011 -0.00010 23 3PY -0.00026 -0.01531 0.00001 -0.00002 -0.00002 24 3PZ -0.08111 -0.00055 -0.19891 -0.19497 -0.38631 25 4XX 0.00003 0.01560 -0.00003 -0.00001 -0.00001 26 4YY -0.00002 -0.01278 0.00003 0.00001 0.00001 27 4ZZ 0.00000 -0.00036 0.00000 0.00000 0.00000 28 4XY 0.00001 0.02020 -0.00004 -0.00002 -0.00001 29 4XZ 0.01008 -0.00002 0.01016 -0.00024 -0.01525 30 4YZ 0.00517 0.00001 0.00555 -0.01382 -0.01339 31 3 C 1S -0.00004 -0.02447 0.00005 0.00002 0.00001 32 2S 0.00009 0.05195 -0.00011 -0.00004 -0.00002 33 2PX 0.00009 0.15802 -0.00029 -0.00009 -0.00002 34 2PY 0.00034 0.04653 -0.00007 -0.00003 -0.00006 35 2PZ -0.23713 -0.00029 -0.29629 0.10251 0.32192 36 3S 0.00015 0.14896 -0.00035 -0.00018 -0.00008 37 3PX 0.00001 0.01305 -0.00002 0.00001 0.00001 38 3PY 0.00011 0.03478 -0.00009 -0.00006 -0.00011 39 3PZ -0.15144 -0.00019 -0.21686 0.07973 0.43735 40 4XX 0.00002 -0.00380 0.00001 0.00000 0.00000 41 4YY -0.00003 0.00005 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00116 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00524 -0.00001 0.00000 0.00000 44 4XZ 0.00488 -0.00004 -0.00895 -0.01785 -0.01095 45 4YZ -0.00763 -0.00001 -0.00492 -0.00155 -0.01217 46 4 C 1S 0.00001 0.01303 -0.00003 -0.00001 -0.00001 47 2S -0.00003 -0.02923 0.00006 0.00001 0.00001 48 2PX -0.00001 -0.09356 0.00015 0.00007 0.00001 49 2PY -0.00025 -0.00282 0.00000 -0.00004 0.00000 50 2PZ -0.26855 0.00038 -0.00565 0.30486 -0.03462 51 3S -0.00007 -0.08520 0.00020 0.00009 0.00007 52 3PX -0.00002 -0.05772 0.00012 0.00008 0.00001 53 3PY -0.00007 0.03702 -0.00007 -0.00005 -0.00001 54 3PZ -0.16355 0.00027 -0.00183 0.23569 -0.04918 55 4XX 0.00002 0.00415 -0.00001 0.00000 0.00000 56 4YY -0.00001 -0.00063 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00047 0.00000 0.00000 -0.00001 58 4XY 0.00001 0.00698 -0.00001 0.00000 -0.00001 59 4XZ -0.00785 -0.00001 -0.01060 0.00179 0.01705 60 4YZ -0.00507 0.00003 0.01508 0.00171 -0.02295 61 5 C 1S 0.00002 -0.00159 0.00000 0.00000 0.00000 62 2S -0.00004 0.00381 0.00000 -0.00001 -0.00001 63 2PX -0.00013 0.03437 -0.00002 -0.00002 -0.00004 64 2PY 0.00028 0.02636 -0.00007 -0.00003 0.00001 65 2PZ -0.22808 0.00075 0.29231 0.11693 -0.29325 66 3S -0.00001 -0.00054 -0.00001 -0.00005 0.00000 67 3PX -0.00002 0.02086 -0.00002 -0.00003 -0.00004 68 3PY 0.00009 0.02405 -0.00006 -0.00003 0.00002 69 3PZ -0.14335 0.00050 0.20751 0.08498 -0.38330 70 4XX 0.00002 0.00022 0.00000 0.00000 0.00000 71 4YY -0.00002 -0.00146 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00463 -0.00001 0.00000 0.00000 74 4XZ -0.00556 0.00002 0.00800 -0.00674 0.01443 75 4YZ 0.00728 0.00000 0.00732 -0.01602 0.01115 76 6 C 1S -0.00003 -0.00401 0.00000 0.00000 0.00000 77 2S 0.00008 0.00877 -0.00001 0.00001 0.00000 78 2PX 0.00022 -0.02026 0.00006 0.00002 0.00003 79 2PY -0.00028 -0.04040 0.00005 0.00002 -0.00001 80 2PZ -0.11711 0.00059 0.30052 -0.20988 0.31034 81 3S 0.00009 -0.00343 0.00003 0.00008 0.00002 82 3PX 0.00009 0.00712 -0.00001 -0.00002 0.00004 83 3PY -0.00001 -0.01191 0.00001 -0.00002 0.00000 84 3PZ -0.07553 0.00040 0.21646 -0.17028 0.41127 85 4XX 0.00002 0.00228 -0.00001 -0.00001 0.00000 86 4YY -0.00003 -0.00365 0.00001 0.00000 0.00000 87 4ZZ 0.00000 -0.00046 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00300 -0.00001 0.00000 0.00000 89 4XZ 0.00752 -0.00002 -0.00784 -0.01263 0.01355 90 4YZ 0.00713 -0.00002 -0.00605 0.00337 0.00959 91 7 O 1S 0.00006 0.00207 -0.00001 -0.00001 -0.00001 92 2S -0.00012 -0.00557 0.00002 0.00002 0.00002 93 2PX 0.00015 -0.09714 0.00017 0.00022 0.00003 94 2PY -0.00061 0.07593 -0.00015 -0.00014 -0.00003 95 2PZ 0.36284 0.00019 -0.01970 0.33730 0.00702 96 3S -0.00020 -0.01698 0.00006 0.00008 0.00003 97 3PX 0.00008 -0.09049 0.00018 0.00021 0.00003 98 3PY -0.00043 0.05176 -0.00010 -0.00011 -0.00002 99 3PZ 0.26727 0.00015 -0.01490 0.27796 0.00735 100 4XX 0.00000 -0.00124 0.00000 0.00000 0.00000 101 4YY 0.00003 -0.00461 0.00001 0.00001 0.00000 102 4ZZ -0.00002 0.00204 0.00000 -0.00002 0.00000 103 4XY -0.00001 0.00408 -0.00001 -0.00001 0.00000 104 4XZ -0.00180 0.00000 -0.00135 0.00647 -0.00328 105 4YZ -0.01848 -0.00001 0.00227 -0.01126 0.00462 106 8 N 1S -0.00003 -0.05458 0.00012 0.00004 0.00002 107 2S 0.00005 0.12157 -0.00027 -0.00010 -0.00004 108 2PX 0.00001 0.33910 -0.00066 -0.00025 -0.00012 109 2PY 0.00024 0.42126 -0.00082 -0.00031 -0.00018 110 2PZ 0.03542 -0.00063 0.07365 0.03900 -0.01566 111 3S 0.00013 0.19710 -0.00049 -0.00015 -0.00004 112 3PX 0.00003 0.31420 -0.00067 -0.00028 -0.00020 113 3PY 0.00024 0.32859 -0.00067 -0.00025 -0.00038 114 3PZ 0.04423 -0.00057 0.04295 0.03286 -0.10201 115 4XX 0.00000 -0.00557 0.00002 0.00001 0.00001 116 4YY -0.00002 -0.01602 0.00002 0.00000 -0.00001 117 4ZZ 0.00001 0.00691 0.00000 0.00000 0.00001 118 4XY 0.00001 -0.01419 0.00003 0.00001 0.00000 119 4XZ 0.00398 0.00007 0.01101 0.00884 0.01720 120 4YZ -0.00350 0.00002 -0.00985 -0.00851 -0.01311 121 9 H 1S 0.00016 -0.00610 0.00000 -0.00004 -0.00002 122 2S 0.00010 0.08368 -0.00021 -0.00015 -0.00007 123 10 H 1S -0.02141 -0.05861 -0.05837 -0.03980 -0.06599 124 2S -0.01027 -0.05533 -0.05644 -0.05415 -0.24198 125 11 H 1S 0.02132 -0.05825 0.05868 0.03993 0.06607 126 2S 0.01022 -0.05500 0.05680 0.05432 0.24202 127 12 H 1S -0.00022 0.00062 -0.00001 -0.00001 0.00000 128 2S -0.00028 -0.03400 0.00005 0.00001 -0.00005 129 13 H 1S 0.00010 0.05312 -0.00008 -0.00002 -0.00001 130 2S 0.00012 0.07730 -0.00013 -0.00003 -0.00005 131 14 H 1S 0.00015 -0.01709 0.00002 0.00001 0.00000 132 2S 0.00018 -0.02068 0.00002 0.00002 0.00000 133 15 H 1S -0.00021 -0.02866 0.00005 0.00002 0.00000 134 2S -0.00031 -0.03025 0.00005 0.00002 0.00000 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.02146 0.06962 0.10116 0.13596 0.14544 1 1 C 1S -0.00001 0.00140 0.02881 0.00000 -0.02940 2 2S 0.00001 0.02271 -0.07200 0.00000 0.04738 3 2PX 0.00009 -0.04296 -0.05545 -0.00006 0.08383 4 2PY 0.00002 -0.08355 -0.01605 -0.00020 0.05670 5 2PZ 0.40132 0.00018 -0.00006 0.20912 0.00012 6 3S 0.00007 -0.12646 -0.06361 -0.00049 0.29875 7 3PX 0.00012 -0.05430 -0.05611 0.00091 0.06494 8 3PY 0.00006 -0.08244 -0.02001 0.00048 0.18093 9 3PZ 0.44220 0.00015 -0.00006 0.26561 0.00012 10 4XX -0.00001 0.00848 0.01422 0.00003 -0.01803 11 4YY 0.00000 -0.00181 0.00082 -0.00004 0.00993 12 4ZZ 0.00000 -0.00266 -0.00659 0.00000 0.00615 13 4XY 0.00000 0.01230 0.02139 0.00004 -0.00085 14 4XZ -0.00251 0.00000 -0.00001 0.00402 0.00001 15 4YZ -0.00066 0.00000 0.00000 -0.00299 0.00001 16 2 C 1S -0.00001 0.01929 0.02200 0.00000 0.00525 17 2S 0.00000 -0.00963 -0.04554 -0.00017 -0.02110 18 2PX 0.00003 -0.10074 -0.05261 0.00015 -0.04687 19 2PY -0.00001 0.02614 0.03329 -0.00020 0.01453 20 2PZ -0.16359 -0.00002 0.00000 -0.10224 -0.00007 21 3S 0.00012 -0.14939 -0.22143 0.00174 0.22783 22 3PX -0.00008 -0.20652 -0.07563 -0.00121 -0.14132 23 3PY -0.00003 0.08222 -0.07304 -0.00005 -0.12451 24 3PZ -0.19548 -0.00011 -0.00004 -0.06154 -0.00012 25 4XX -0.00001 0.01414 0.01897 -0.00004 0.00286 26 4YY 0.00000 0.00666 -0.01345 0.00002 0.00582 27 4ZZ 0.00000 -0.01036 -0.00227 0.00001 -0.00337 28 4XY 0.00001 -0.01150 -0.01377 -0.00002 -0.00237 29 4XZ 0.00573 0.00000 0.00000 -0.01569 0.00000 30 4YZ 0.02832 0.00001 0.00000 0.00798 -0.00001 31 3 C 1S 0.00000 -0.01163 0.04730 -0.00007 0.01579 32 2S 0.00000 0.04008 -0.08538 0.00009 0.00224 33 2PX -0.00003 0.02166 -0.00953 -0.00003 0.00449 34 2PY 0.00001 -0.02564 0.16938 -0.00058 0.03986 35 2PZ -0.18534 -0.00014 0.00004 0.04404 -0.00001 36 3S -0.00012 0.10191 -0.65241 0.00046 -0.47270 37 3PX 0.00000 -0.11349 -0.13568 -0.00049 -0.10627 38 3PY -0.00006 -0.14628 0.49557 -0.00260 -0.03250 39 3PZ -0.26079 -0.00016 0.00002 0.16748 0.00008 40 4XX 0.00000 -0.00471 -0.01221 -0.00001 -0.00206 41 4YY -0.00001 0.01332 0.01943 -0.00001 0.00500 42 4ZZ 0.00001 -0.00268 0.00008 0.00000 0.00189 43 4XY 0.00000 0.00341 -0.00511 0.00000 -0.00214 44 4XZ -0.02705 -0.00001 -0.00001 0.00712 0.00000 45 4YZ 0.00375 0.00000 0.00000 -0.00582 -0.00001 46 4 C 1S -0.00001 0.01588 0.04531 0.00005 0.00917 47 2S 0.00001 -0.03247 -0.06938 -0.00015 -0.01982 48 2PX 0.00004 -0.02465 0.14159 0.00004 0.04732 49 2PY -0.00004 0.02453 0.09640 0.00003 0.02557 50 2PZ 0.36206 0.00017 0.00005 -0.14118 -0.00003 51 3S 0.00011 -0.16926 -0.78338 0.00010 -0.05666 52 3PX 0.00007 0.00410 0.27723 0.00053 0.21078 53 3PY -0.00005 0.12718 0.20384 0.00102 0.11403 54 3PZ 0.51000 0.00026 0.00009 -0.25719 -0.00009 55 4XX 0.00000 0.00183 0.00884 -0.00001 0.00025 56 4YY 0.00000 0.00062 -0.00291 0.00003 0.00243 57 4ZZ 0.00000 -0.00061 0.00111 -0.00001 -0.00056 58 4XY 0.00000 0.00177 0.01981 0.00001 0.00472 59 4XZ -0.00815 -0.00001 0.00000 0.00082 0.00000 60 4YZ -0.00858 0.00000 -0.00001 0.01066 0.00000 61 5 C 1S -0.00001 0.01076 0.04573 0.00008 -0.02308 62 2S 0.00002 -0.01797 -0.07767 -0.00004 0.04617 63 2PX -0.00001 -0.00515 0.14056 0.00042 0.03830 64 2PY 0.00003 -0.03178 -0.06247 -0.00033 0.04064 65 2PZ -0.22830 -0.00010 -0.00011 0.18006 0.00007 66 3S 0.00003 -0.22377 -0.66999 -0.00295 0.25792 67 3PX -0.00005 -0.01081 0.31176 0.00048 -0.00212 68 3PY 0.00006 -0.04620 -0.22935 -0.00032 0.19402 69 3PZ -0.30916 -0.00016 -0.00021 0.32967 0.00012 70 4XX 0.00000 0.00272 0.01350 0.00002 -0.00561 71 4YY 0.00000 -0.00236 -0.00599 -0.00004 0.00140 72 4ZZ 0.00000 -0.00004 0.00044 0.00002 -0.00005 73 4XY 0.00000 -0.00011 -0.01717 -0.00001 -0.00377 74 4XZ -0.00325 0.00000 0.00000 -0.01015 0.00000 75 4YZ -0.02481 -0.00001 0.00000 -0.00036 0.00000 76 6 C 1S 0.00000 0.00375 0.03124 0.00010 0.04150 77 2S 0.00000 -0.01093 -0.05460 -0.00021 -0.08526 78 2PX -0.00003 -0.00428 0.02931 0.00002 -0.05816 79 2PY 0.00001 -0.01798 -0.09969 -0.00049 0.01273 80 2PZ -0.11826 -0.00002 0.00010 -0.20817 -0.00008 81 3S -0.00001 0.00241 -0.39245 -0.00081 -0.50148 82 3PX -0.00002 -0.05014 -0.08241 -0.00029 0.06299 83 3PY 0.00001 -0.10247 -0.26342 -0.00211 -0.02928 84 3PZ -0.15617 -0.00001 0.00017 -0.34634 -0.00014 85 4XX 0.00001 -0.00536 -0.01169 -0.00003 0.00801 86 4YY 0.00000 0.00856 0.01984 0.00005 -0.00642 87 4ZZ -0.00001 -0.00146 -0.00099 0.00000 0.00031 88 4XY 0.00000 -0.00658 -0.00175 -0.00001 0.00970 89 4XZ 0.02939 0.00001 0.00000 0.00152 0.00000 90 4YZ -0.00350 0.00000 0.00001 -0.01270 -0.00001 91 7 O 1S 0.00002 -0.03674 -0.01731 -0.00003 0.08980 92 2S -0.00002 0.05586 0.04230 0.00016 -0.14088 93 2PX -0.00006 0.03397 -0.07070 -0.00002 -0.17042 94 2PY 0.00005 -0.10246 -0.06783 -0.00019 0.17656 95 2PZ -0.19028 -0.00009 0.00001 -0.05731 0.00018 96 3S -0.00016 0.41454 0.13868 -0.00023 -1.08869 97 3PX -0.00005 0.05048 -0.07146 0.00014 -0.26292 98 3PY 0.00007 -0.16764 -0.07334 -0.00007 0.37931 99 3PZ -0.20589 -0.00016 0.00003 -0.08886 0.00028 100 4XX 0.00000 -0.01582 -0.00793 0.00000 0.03987 101 4YY 0.00000 -0.00564 0.00206 0.00003 0.01095 102 4ZZ 0.00002 -0.01665 -0.00191 0.00003 0.03454 103 4XY 0.00000 -0.00043 -0.00464 -0.00001 0.00303 104 4XZ -0.01341 -0.00001 0.00001 -0.00810 -0.00001 105 4YZ -0.00012 0.00001 0.00000 -0.00104 -0.00001 106 8 N 1S 0.00006 -0.12573 -0.00220 0.00004 -0.01250 107 2S -0.00009 0.18950 0.02030 -0.00007 -0.00228 108 2PX -0.00005 0.03078 -0.09722 -0.00019 -0.06575 109 2PY 0.00001 -0.15352 0.09241 -0.00042 -0.21994 110 2PZ 0.02314 0.00027 0.00018 -0.34377 0.00016 111 3S -0.00067 1.65596 -0.10745 -0.00033 0.41953 112 3PX -0.00010 0.02297 -0.16990 -0.00059 0.01487 113 3PY 0.00015 -0.38614 0.18329 -0.00096 -0.41444 114 3PZ 0.02563 0.00077 0.00049 -0.83406 0.00002 115 4XX 0.00002 -0.03458 -0.00079 0.00004 -0.01473 116 4YY 0.00000 -0.02556 0.00142 0.00000 0.01161 117 4ZZ 0.00002 -0.02746 0.00507 0.00000 -0.01115 118 4XY 0.00000 -0.00394 0.00511 0.00001 0.01804 119 4XZ 0.01061 0.00001 -0.00001 0.01608 -0.00001 120 4YZ -0.00289 -0.00001 0.00000 -0.00018 -0.00002 121 9 H 1S 0.00005 -0.04870 -0.00090 -0.00009 0.16896 122 2S 0.00009 -0.43265 -0.06766 -0.00038 1.45365 123 10 H 1S -0.02914 -0.06724 0.00421 -0.09011 -0.03775 124 2S -0.01964 -1.02827 0.20997 -1.17190 -0.45992 125 11 H 1S 0.02927 -0.06719 0.00414 0.09019 -0.03783 126 2S 0.02051 -1.02857 0.20832 1.17282 -0.45853 127 12 H 1S -0.00002 0.04368 0.06815 -0.00004 0.01532 128 2S -0.00006 -0.13470 1.02981 -0.00302 0.20611 129 13 H 1S 0.00000 0.00935 0.06771 0.00002 0.01940 130 2S -0.00003 0.14007 0.93821 0.00092 0.32872 131 14 H 1S -0.00001 0.00714 0.06942 0.00009 -0.01391 132 2S -0.00007 0.11218 0.91000 0.00224 -0.18210 133 15 H 1S -0.00002 0.03541 0.06066 0.00020 -0.01899 134 2S -0.00004 0.17059 0.62490 0.00305 0.22322 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15069 0.17702 0.18952 0.18973 0.23548 1 1 C 1S 0.01059 -0.00020 0.00059 -0.01235 0.04086 2 2S -0.03089 0.00281 0.00143 -0.03468 -0.05683 3 2PX 0.00118 0.15466 -0.00359 0.07315 -0.17858 4 2PY 0.06468 0.02757 0.00006 -0.00132 -0.11563 5 2PZ 0.00062 -0.00037 -0.32181 -0.01444 0.00008 6 3S 0.13670 -0.13992 -0.05055 1.12476 -0.42594 7 3PX -0.17551 0.34796 0.03636 -0.81628 -0.59743 8 3PY -0.30467 0.09111 0.01420 -0.32394 -0.28697 9 3PZ 0.00083 -0.00053 -0.46824 -0.02093 0.00022 10 4XX -0.01223 -0.00598 -0.00005 0.00099 0.01033 11 4YY 0.01558 -0.00030 -0.00016 0.00367 0.00886 12 4ZZ -0.00237 0.00573 0.00018 -0.00432 -0.01295 13 4XY -0.00459 -0.02535 0.00061 -0.01237 0.03164 14 4XZ 0.00001 0.00000 -0.00683 -0.00031 0.00000 15 4YZ 0.00000 0.00000 -0.00601 -0.00027 0.00000 16 2 C 1S -0.00626 -0.00602 -0.00019 0.00344 0.06162 17 2S 0.05091 -0.01740 -0.00229 0.05102 -0.10190 18 2PX -0.09833 0.13591 -0.00078 0.01201 -0.22086 19 2PY 0.07298 0.02818 0.00002 -0.00121 0.19148 20 2PZ -0.00038 0.00027 0.30171 0.01358 -0.00005 21 3S -0.40072 0.49074 0.04200 -0.92413 -0.81109 22 3PX 0.12500 -0.05870 -0.04420 0.97158 -0.58736 23 3PY -0.16208 0.08534 0.00739 -0.17843 0.33742 24 3PZ -0.00043 0.00048 0.55845 0.02509 -0.00004 25 4XX 0.01428 -0.00263 0.00038 -0.00833 0.03261 26 4YY -0.01749 0.00482 -0.00009 0.00114 -0.01516 27 4ZZ 0.00133 -0.00014 -0.00026 0.00585 -0.00988 28 4XY -0.00359 0.02212 -0.00010 0.00118 -0.02256 29 4XZ -0.00004 0.00002 0.00626 0.00028 -0.00001 30 4YZ 0.00002 -0.00001 -0.00844 -0.00038 0.00000 31 3 C 1S 0.04537 -0.05818 -0.00094 0.02292 -0.06644 32 2S -0.06614 0.11848 0.00434 -0.10049 0.09893 33 2PX -0.03982 0.00068 -0.00246 0.05116 -0.07932 34 2PY 0.25095 -0.08678 -0.00152 0.03703 -0.05330 35 2PZ 0.00024 -0.00025 -0.28615 -0.01294 0.00010 36 3S -0.71907 0.61226 -0.03589 0.76489 1.20920 37 3PX -0.16969 -0.18259 -0.01144 0.23286 -0.36174 38 3PY 0.94543 -0.74487 -0.04236 0.95891 -0.28368 39 3PZ 0.00067 -0.00047 -0.47818 -0.02149 0.00010 40 4XX -0.00461 -0.01084 -0.00070 0.01526 -0.03179 41 4YY 0.01174 -0.00191 -0.00016 0.00389 0.02557 42 4ZZ 0.00114 0.00263 0.00033 -0.00735 -0.00199 43 4XY 0.00584 -0.01026 0.00043 -0.00900 0.01042 44 4XZ 0.00001 0.00000 0.00466 0.00021 0.00000 45 4YZ -0.00002 0.00002 0.01709 0.00077 0.00000 46 4 C 1S 0.01335 0.07090 0.00332 -0.07407 0.03354 47 2S 0.00540 -0.10501 -0.00819 0.18257 -0.07262 48 2PX 0.03547 0.18443 0.00285 -0.06681 -0.16417 49 2PY 0.05075 0.15673 -0.00028 0.00431 0.04922 50 2PZ -0.00040 0.00024 0.23367 0.01053 -0.00005 51 3S -0.61369 -1.19452 -0.01212 0.26461 -0.53529 52 3PX 0.04568 0.69185 0.04648 -1.04522 -0.49015 53 3PY -0.20070 0.71183 0.02132 -0.48519 0.46671 54 3PZ -0.00078 0.00043 0.43562 0.01963 -0.00004 55 4XX 0.00623 0.00465 0.00018 -0.00401 0.01816 56 4YY -0.01039 0.00340 0.00088 -0.01960 -0.01112 57 4ZZ 0.00353 0.00282 -0.00028 0.00629 -0.00308 58 4XY -0.00122 -0.00405 -0.00047 0.01043 -0.01450 59 4XZ 0.00001 -0.00001 -0.01448 -0.00066 0.00000 60 4YZ 0.00002 -0.00001 -0.00523 -0.00024 0.00000 61 5 C 1S -0.03576 0.00834 -0.00424 0.09358 0.03769 62 2S 0.02253 0.01438 0.00909 -0.20206 -0.07138 63 2PX -0.17108 0.09485 -0.00764 0.16467 -0.11611 64 2PY 0.09258 -0.07476 0.00183 -0.03976 -0.02849 65 2PZ 0.00050 -0.00025 -0.22344 -0.01005 0.00006 66 3S 1.12381 -0.52105 0.03130 -0.67539 -0.71704 67 3PX -0.31842 -0.00292 -0.06223 1.37605 -0.21530 68 3PY 0.01765 -0.32393 0.02369 -0.52455 -0.23075 69 3PZ 0.00093 -0.00046 -0.41813 -0.01893 0.00012 70 4XX -0.00775 -0.00156 0.00003 -0.00047 0.00775 71 4YY 0.01104 -0.00328 -0.00112 0.02507 -0.00077 72 4ZZ -0.00507 0.00377 0.00018 -0.00425 -0.00263 73 4XY 0.00118 -0.00061 -0.00039 0.00862 0.02017 74 4XZ -0.00003 0.00001 0.01237 0.00055 0.00000 75 4YZ 0.00000 0.00000 -0.00597 -0.00027 0.00000 76 6 C 1S -0.04199 -0.05391 0.00231 -0.05081 -0.03896 77 2S 0.06714 0.06601 -0.00688 0.15211 0.07186 78 2PX -0.00849 0.01375 0.00320 -0.07152 -0.11486 79 2PY 0.23132 0.15490 -0.00500 0.11044 0.02766 80 2PZ -0.00054 0.00026 0.22682 0.01018 -0.00004 81 3S 0.65585 1.17871 0.01335 -0.30517 0.58579 82 3PX 0.11019 -0.01099 0.02201 -0.48876 -0.45500 83 3PY 0.82457 0.42208 -0.05874 1.30412 0.23279 84 3PZ -0.00094 0.00048 0.43953 0.01981 -0.00007 85 4XX 0.00847 -0.00298 0.00060 -0.01329 -0.01163 86 4YY -0.01280 -0.00228 0.00038 -0.00836 0.01400 87 4ZZ -0.00125 -0.00170 -0.00035 0.00771 -0.00301 88 4XY 0.00087 0.01412 0.00017 -0.00413 -0.01999 89 4XZ 0.00001 0.00000 -0.00531 -0.00024 0.00000 90 4YZ -0.00004 0.00002 0.01589 0.00071 0.00000 91 7 O 1S -0.01243 0.01547 -0.00023 0.00414 -0.02827 92 2S 0.00452 -0.03047 0.00149 -0.03034 0.05467 93 2PX 0.03675 0.08649 0.00079 -0.02052 -0.27077 94 2PY -0.01480 0.07144 -0.00329 0.06927 -0.02776 95 2PZ -0.00020 0.00008 0.10617 0.00480 0.00008 96 3S 0.25409 -0.19474 -0.00568 0.13228 0.35939 97 3PX -0.00705 0.14202 0.00381 -0.09026 -0.46995 98 3PY -0.06237 0.08892 -0.00118 0.02253 -0.12207 99 3PZ -0.00028 0.00010 0.13942 0.00632 0.00016 100 4XX 0.00048 0.00547 0.00008 -0.00157 -0.00680 101 4YY -0.01103 0.00227 0.00027 -0.00593 -0.00304 102 4ZZ -0.00977 0.00336 0.00010 -0.00219 -0.00642 103 4XY 0.00051 0.00453 -0.00041 0.00913 0.00101 104 4XZ -0.00003 0.00001 0.01291 0.00058 0.00000 105 4YZ 0.00000 0.00000 0.00574 0.00025 0.00000 106 8 N 1S -0.02025 0.01655 -0.00004 0.00023 -0.03033 107 2S 0.04895 -0.03354 -0.00020 0.00653 0.05851 108 2PX -0.03264 0.04963 -0.00235 0.04756 -0.32196 109 2PY 0.02252 -0.06451 0.00198 -0.04816 0.07420 110 2PZ -0.00064 -0.00007 -0.26027 -0.01184 0.00015 111 3S 0.13339 -0.10807 0.00907 -0.20059 0.39790 112 3PX -0.05149 0.11483 -0.01002 0.21276 -0.68990 113 3PY 0.01265 -0.09270 0.00853 -0.19965 0.31245 114 3PZ -0.00144 -0.00024 -0.60436 -0.02750 0.00017 115 4XX -0.00603 0.00078 0.00004 -0.00066 -0.02201 116 4YY 0.00160 0.00617 -0.00021 0.00502 -0.00202 117 4ZZ 0.00074 0.00045 0.00015 -0.00348 0.00874 118 4XY -0.00048 -0.01187 -0.00022 0.00536 0.01623 119 4XZ 0.00004 -0.00002 -0.01499 -0.00067 -0.00001 120 4YZ -0.00001 0.00002 0.01411 0.00062 0.00002 121 9 H 1S -0.00965 -0.02347 0.00008 -0.00223 0.06242 122 2S -0.14077 -0.07186 -0.01153 0.26102 0.52665 123 10 H 1S -0.00838 0.01824 0.00191 -0.01999 0.04354 124 2S -0.07790 -0.02397 -0.72846 -0.22916 0.30259 125 11 H 1S -0.00796 0.01809 -0.00021 -0.01999 0.04340 126 2S -0.07352 -0.02345 0.74634 -0.16161 0.30200 127 12 H 1S 0.05818 -0.03137 -0.00144 0.03455 0.04329 128 2S 1.47090 -1.04570 -0.02867 0.67372 -0.70687 129 13 H 1S 0.00275 0.03499 0.00157 -0.03579 -0.00794 130 2S 0.22607 1.63781 0.05499 -1.24268 -0.05931 131 14 H 1S -0.03025 0.00225 -0.00186 0.04096 -0.03007 132 2S -0.93242 0.43327 -0.08302 1.82632 -0.00893 133 15 H 1S -0.05344 -0.03755 0.00273 -0.05962 0.02840 134 2S -1.29019 -1.05169 0.06058 -1.33906 -0.49981 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26766 0.31812 0.33436 0.34543 0.36980 1 1 C 1S 0.10874 -0.05050 0.03030 -0.03180 -0.10988 2 2S -0.18566 0.07885 0.00730 0.03930 0.09009 3 2PX -0.04065 -0.28615 -0.05797 -0.12616 0.17969 4 2PY -0.04202 -0.10043 -0.11993 0.37723 -0.07264 5 2PZ 0.00010 0.00011 -0.00004 -0.00002 -0.00010 6 3S -1.41331 2.05001 -1.07466 0.74784 2.51737 7 3PX -0.03816 -1.96157 -0.15966 -0.69281 1.00533 8 3PY -0.29759 -0.64211 -0.66957 1.52859 -0.31903 9 3PZ 0.00014 0.00031 -0.00002 0.00014 -0.00011 10 4XX 0.01156 0.00393 -0.00947 -0.03117 -0.00315 11 4YY 0.02074 -0.00811 0.02673 0.02237 -0.03624 12 4ZZ -0.01352 -0.00607 -0.01243 0.00832 0.02435 13 4XY 0.01156 0.01330 -0.00230 0.00705 0.02327 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S -0.12345 -0.02745 0.03399 -0.08158 0.07247 17 2S 0.21686 0.05278 -0.00024 0.05728 -0.17492 18 2PX -0.01200 0.07531 -0.16675 -0.15804 -0.33345 19 2PY -0.04836 -0.21348 0.18676 0.02095 -0.25203 20 2PZ -0.00006 0.00006 0.00003 0.00004 0.00004 21 3S 1.97915 0.23489 -1.21863 2.78400 -0.80043 22 3PX -0.21119 0.71243 -0.85785 -0.87254 -1.64075 23 3PY -0.48061 -1.10402 0.63381 0.24598 -1.29251 24 3PZ -0.00026 -0.00023 0.00020 0.00000 0.00018 25 4XX -0.00944 -0.02243 -0.00176 0.01626 -0.00715 26 4YY -0.01184 0.01947 0.01187 -0.03410 0.01614 27 4ZZ 0.00993 0.00689 -0.00985 0.00658 -0.01557 28 4XY -0.00824 -0.03104 -0.00056 -0.01131 0.00293 29 4XZ 0.00001 0.00000 -0.00001 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.04994 0.06484 0.03756 0.01767 0.02724 32 2S -0.09975 -0.11987 -0.03954 -0.01448 0.03993 33 2PX -0.12264 -0.06159 0.23611 -0.06214 0.07947 34 2PY -0.10396 -0.17055 -0.15710 -0.08932 0.00403 35 2PZ 0.00009 0.00003 -0.00005 0.00012 0.00007 36 3S -0.74862 -1.13813 -1.19472 -0.26385 -1.87276 37 3PX -1.17377 0.14434 1.52156 -1.64495 -0.62639 38 3PY -0.03400 -0.52741 -1.00602 -0.75912 -0.44646 39 3PZ 0.00020 0.00000 -0.00020 0.00001 -0.00008 40 4XX 0.01495 0.02124 -0.00790 -0.02262 0.02108 41 4YY -0.00684 -0.01199 0.01861 0.02298 -0.01609 42 4ZZ -0.00219 -0.00428 -0.00447 0.00313 0.00149 43 4XY 0.03182 -0.00652 -0.00678 0.02994 0.02173 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 46 4 C 1S 0.05166 -0.03862 -0.04133 0.00552 0.03729 47 2S -0.03212 0.06753 0.00708 0.00343 -0.03175 48 2PX -0.04450 0.18564 0.06477 -0.15828 -0.00575 49 2PY -0.14955 0.09795 -0.04841 0.20834 -0.11489 50 2PZ -0.00006 -0.00001 0.00000 0.00000 -0.00002 51 3S -1.84489 0.54929 1.79458 -0.32345 -1.37567 52 3PX -0.39037 1.09228 1.10352 -0.64341 0.41389 53 3PY -0.98415 0.22797 -0.79462 0.80042 -1.36180 54 3PZ -0.00016 -0.00008 -0.00008 0.00011 -0.00014 55 4XX -0.02570 -0.02034 -0.01699 -0.01402 -0.02434 56 4YY 0.02403 0.01185 0.01811 0.01473 0.02689 57 4ZZ 0.00421 0.00176 -0.00389 0.00121 -0.00017 58 4XY -0.00598 -0.01136 0.03851 0.00255 -0.00809 59 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.04286 0.02404 -0.06085 -0.01370 -0.03056 62 2S 0.02285 -0.03581 0.04091 0.05481 0.03571 63 2PX 0.05295 -0.15269 0.12029 0.14415 0.00388 64 2PY -0.18213 -0.08522 0.02385 0.00386 -0.24453 65 2PZ 0.00002 0.00002 -0.00003 0.00000 -0.00002 66 3S 1.50147 -0.51383 2.19091 -0.32991 0.75772 67 3PX 0.53312 -0.40249 1.18052 0.99634 -0.08675 68 3PY -1.08173 -0.00084 0.75775 0.67535 -1.66350 69 3PZ -0.00007 0.00007 -0.00010 -0.00004 -0.00014 70 4XX 0.02057 -0.01166 -0.00368 -0.04020 -0.00046 71 4YY -0.01965 0.01912 -0.00093 0.03404 -0.00422 72 4ZZ -0.00430 -0.00188 -0.00222 0.00359 0.00208 73 4XY 0.00871 -0.01413 -0.04062 0.00018 0.01037 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S -0.04197 0.02688 0.04494 0.08623 0.00619 77 2S 0.09554 0.02179 -0.05195 -0.10174 -0.08968 78 2PX 0.07324 -0.04718 0.20041 -0.05449 -0.17869 79 2PY -0.02960 0.08336 0.20443 0.14179 0.07464 80 2PZ -0.00005 -0.00001 -0.00001 0.00001 0.00004 81 3S 0.56982 -1.14331 -1.11199 -2.34459 0.86394 82 3PX 0.59631 -1.49126 1.52547 -0.73775 -0.74166 83 3PY 0.37452 0.83154 1.26464 0.65572 0.10458 84 3PZ -0.00015 0.00017 -0.00009 0.00014 0.00009 85 4XX -0.02326 -0.00256 -0.00289 0.03752 -0.02166 86 4YY 0.02168 0.01101 0.01976 -0.02900 0.00749 87 4ZZ 0.00054 0.00100 -0.00601 -0.00151 0.00306 88 4XY 0.01515 -0.03969 0.01209 0.00130 -0.00941 89 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00000 90 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 7 O 1S -0.02891 -0.04432 -0.02392 0.02056 0.04076 92 2S 0.06564 0.08406 -0.01437 -0.02424 -0.02935 93 2PX -0.19187 -0.15208 -0.04688 0.14390 0.14474 94 2PY -0.09018 -0.01903 -0.04254 -0.07478 0.08177 95 2PZ 0.00006 0.00006 0.00002 -0.00004 -0.00008 96 3S 0.34713 0.74401 0.58248 -0.29208 -0.84596 97 3PX -0.37813 -0.38589 -0.27421 0.39148 0.46462 98 3PY -0.13214 -0.23796 -0.15157 -0.14714 0.32277 99 3PZ 0.00010 0.00012 0.00009 -0.00009 -0.00014 100 4XX -0.00189 0.00051 -0.01196 0.03122 0.00690 101 4YY -0.00058 -0.00906 -0.01592 -0.00680 0.01133 102 4ZZ -0.00703 -0.00641 -0.03203 0.00562 0.03675 103 4XY -0.00956 0.01685 -0.00821 -0.01336 0.01378 104 4XZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 106 8 N 1S 0.03411 0.02453 -0.03595 0.00043 -0.03941 107 2S -0.05888 -0.02394 0.00045 0.05633 0.07178 108 2PX 0.09406 0.11487 -0.08161 -0.08540 -0.10388 109 2PY -0.11283 0.00831 0.08364 0.02198 0.14446 110 2PZ 0.00027 0.00013 -0.00013 0.00016 -0.00001 111 3S -0.42469 -0.66282 0.88449 -0.13408 0.70779 112 3PX 0.43850 0.57961 -0.66684 -0.01016 -0.59597 113 3PY -0.12952 -0.01504 0.27780 0.17768 0.57372 114 3PZ 0.00042 0.00016 -0.00010 0.00016 0.00006 115 4XX 0.01419 0.02849 -0.02036 0.00544 -0.01208 116 4YY 0.00065 -0.01077 -0.01228 -0.00848 -0.01328 117 4ZZ -0.00013 -0.00415 -0.01300 0.02746 0.01298 118 4XY -0.01192 0.01880 0.01030 -0.01488 0.02680 119 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 120 4YZ -0.00002 -0.00004 0.00001 0.00003 0.00002 121 9 H 1S 0.05646 -0.01895 0.05402 0.02384 -0.09302 122 2S 0.28445 0.37162 0.00068 -0.22601 -0.17545 123 10 H 1S -0.00079 -0.05897 0.01366 0.05661 0.00996 124 2S -0.08254 -0.06865 0.13028 0.16300 0.22400 125 11 H 1S -0.00083 -0.05872 0.01364 0.05662 0.01002 126 2S -0.08383 -0.06964 0.13080 0.16169 0.22341 127 12 H 1S -0.02872 -0.03876 0.03066 0.07355 -0.11711 128 2S 0.18051 -0.26422 -0.78926 -0.38939 0.02018 129 13 H 1S -0.06668 -0.04967 0.11550 -0.02001 -0.07851 130 2S -0.39684 0.82923 0.00442 -0.02693 -0.15061 131 14 H 1S 0.04268 -0.01559 0.11251 -0.10668 -0.01039 132 2S 0.49616 -0.32302 0.22138 0.56042 0.39349 133 15 H 1S 0.05000 0.04994 0.03948 -0.09318 0.06822 134 2S -0.38433 -0.47981 -0.75593 -0.09455 -0.28400 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.51951 0.52700 0.52736 0.55393 0.56839 1 1 C 1S 0.02988 -0.00120 0.05221 -0.02916 0.04200 2 2S -0.42691 0.00413 -0.18294 -0.39792 -0.29455 3 2PX -0.09547 -0.00125 0.06563 0.18448 -0.06864 4 2PY -0.28085 0.00189 -0.09057 0.12168 0.45564 5 2PZ -0.00016 0.42668 0.00957 0.00001 0.00009 6 3S -1.63796 0.02893 -1.25789 1.40590 -0.84545 7 3PX 3.50233 -0.03781 1.66662 -0.68306 -0.52353 8 3PY 0.71585 -0.01226 0.49422 -0.64702 3.02597 9 3PZ -0.00031 -0.37769 -0.00858 0.00003 0.00004 10 4XX -0.03070 -0.00154 0.06775 -0.02234 -0.02758 11 4YY -0.04726 0.00111 -0.05008 -0.07692 0.02276 12 4ZZ 0.01573 0.00031 -0.01340 0.01968 -0.00826 13 4XY 0.08714 0.00066 -0.02888 0.03189 0.01502 14 4XZ 0.00001 -0.00428 -0.00011 0.00001 0.00000 15 4YZ -0.00002 -0.00122 -0.00002 -0.00001 0.00002 16 2 C 1S -0.04365 -0.00005 0.00333 0.01238 -0.05481 17 2S -0.16306 0.00031 -0.02099 -0.45388 -0.10930 18 2PX -0.16003 -0.00102 0.04585 0.33489 -0.01587 19 2PY -0.18345 0.00307 -0.13961 -0.20832 0.39615 20 2PZ -0.00004 0.43095 0.00955 -0.00003 -0.00031 21 3S 2.49954 -0.03125 1.37257 -0.09916 1.11871 22 3PX -3.55245 0.03101 -1.35637 0.82829 0.14821 23 3PY -0.43232 -0.01035 0.40167 -0.48035 3.13362 24 3PZ 0.00035 -0.27194 -0.00600 -0.00009 0.00033 25 4XX -0.05123 -0.00095 0.04195 -0.00500 -0.03267 26 4YY 0.00334 -0.00030 0.01331 -0.06979 -0.07444 27 4ZZ 0.00411 0.00048 -0.02153 0.01096 0.03212 28 4XY -0.04494 -0.00155 0.06726 -0.03603 0.01167 29 4XZ 0.00000 -0.01324 -0.00027 0.00001 0.00003 30 4YZ 0.00001 0.00008 -0.00001 0.00000 -0.00001 31 3 C 1S 0.08869 -0.00019 0.00826 -0.03666 0.02423 32 2S -0.12592 -0.00290 0.12536 -0.35739 -0.18748 33 2PX -0.13734 -0.00960 0.42399 -0.02541 0.07203 34 2PY -0.20410 -0.00280 0.12135 -0.14278 -0.06926 35 2PZ 0.00013 0.42300 0.00973 -0.00010 -0.00006 36 3S -3.55533 0.04308 -1.87378 1.58624 -0.84150 37 3PX -0.73692 0.01205 -0.58518 -0.56080 3.15098 38 3PY -2.41481 0.02794 -1.21176 1.03932 -0.63757 39 3PZ -0.00031 -0.32345 -0.00750 0.00017 -0.00008 40 4XX 0.01217 0.00074 -0.03323 -0.08868 -0.02185 41 4YY 0.00501 0.00001 -0.00006 -0.00080 -0.00397 42 4ZZ -0.01799 -0.00044 0.01931 0.01821 -0.00196 43 4XY -0.01594 -0.00026 0.01092 -0.00606 0.00169 44 4XZ -0.00001 -0.00003 -0.00001 0.00001 -0.00002 45 4YZ 0.00001 0.01539 0.00034 0.00000 -0.00002 46 4 C 1S -0.08644 0.00095 -0.04206 0.03596 -0.01144 47 2S 0.02283 -0.00053 0.02231 -0.38464 -0.13445 48 2PX 0.13145 0.00392 -0.17428 -0.26292 0.11115 49 2PY 0.04774 -0.00761 0.33535 -0.08380 -0.23864 50 2PZ -0.00005 0.42262 0.00973 -0.00013 0.00034 51 3S 2.90009 -0.03633 1.58247 -0.83211 1.25926 52 3PX 1.20427 -0.02756 1.17490 -0.79739 2.29478 53 3PY 2.03337 -0.00839 0.40604 -0.05206 -1.85427 54 3PZ 0.00018 -0.29054 -0.00672 0.00016 -0.00068 55 4XX -0.00365 0.00044 -0.01917 -0.00737 -0.01551 56 4YY -0.02890 -0.00042 0.01735 -0.04004 0.01574 57 4ZZ 0.01642 -0.00010 0.00479 -0.00456 -0.00405 58 4XY -0.00618 -0.00021 0.01027 0.05343 -0.00442 59 4XZ 0.00001 0.01228 0.00029 0.00000 0.00000 60 4YZ -0.00001 0.00808 0.00019 -0.00002 0.00002 61 5 C 1S 0.07613 -0.00145 0.06379 -0.02620 0.01348 62 2S -0.16411 0.00275 -0.12348 -0.32919 -0.11194 63 2PX -0.07675 0.00692 -0.30284 -0.16040 -0.14660 64 2PY 0.23499 0.00606 -0.26197 0.03572 -0.27104 65 2PZ -0.00001 0.40975 0.00944 -0.00017 0.00044 66 3S -2.82345 0.03945 -1.71870 1.21605 -1.13995 67 3PX -1.51133 0.02128 -0.90790 0.97500 -1.97179 68 3PY 1.45850 -0.02200 1.00848 0.02521 -2.24429 69 3PZ 0.00031 -0.30542 -0.00683 0.00005 -0.00038 70 4XX -0.01363 0.00020 -0.00802 -0.00214 -0.01206 71 4YY 0.00289 -0.00072 0.03148 -0.06012 -0.03841 72 4ZZ -0.00874 0.00037 -0.01652 0.00849 0.01288 73 4XY 0.00853 0.00031 -0.01440 -0.04536 0.00573 74 4XZ 0.00000 0.01331 0.00031 -0.00001 0.00003 75 4YZ 0.00000 -0.00514 -0.00011 0.00000 -0.00002 76 6 C 1S -0.05996 0.00198 -0.08731 0.02234 -0.03307 77 2S -0.26989 -0.00144 0.06240 -0.37948 -0.13916 78 2PX -0.28339 -0.00642 0.28673 0.06358 -0.15355 79 2PY 0.07038 0.00361 -0.15823 0.24012 0.00073 80 2PZ -0.00003 0.41835 0.00959 -0.00018 0.00043 81 3S 3.59984 -0.04554 1.98653 -0.81821 1.43110 82 3PX 1.42100 0.00447 -0.14665 0.09541 -2.90504 83 3PY -2.22760 0.03280 -1.42784 0.59886 -1.37717 84 3PZ -0.00027 -0.26430 -0.00627 0.00019 -0.00006 85 4XX -0.01630 0.00113 -0.05081 -0.08467 -0.01259 86 4YY -0.02499 0.00067 -0.02940 0.01299 -0.03443 87 4ZZ 0.00392 -0.00084 0.03713 0.00582 0.01529 88 4XY -0.01291 0.00095 -0.04156 -0.01094 -0.00456 89 4XZ 0.00000 -0.00030 0.00000 0.00002 -0.00001 90 4YZ 0.00000 -0.01286 -0.00030 0.00001 -0.00002 91 7 O 1S 0.03095 -0.00016 0.00689 0.00226 0.02283 92 2S 0.03717 -0.00077 0.03439 0.01177 0.00444 93 2PX -0.03804 0.00239 -0.10165 0.01794 -0.03101 94 2PY -0.18347 -0.00135 0.05866 0.01111 -0.03217 95 2PZ -0.00006 0.06269 0.00135 0.00000 0.00000 96 3S -1.38991 0.01396 -0.60636 0.09099 -0.63358 97 3PX 0.40409 -0.00390 0.16753 0.03694 0.40534 98 3PY 0.39257 -0.00330 0.14790 0.04141 -0.08401 99 3PZ -0.00013 0.02535 0.00051 -0.00002 -0.00007 100 4XX -0.03387 0.00094 -0.04194 0.00648 0.02710 101 4YY 0.01510 -0.00085 0.03812 0.00453 -0.00107 102 4ZZ 0.06465 -0.00060 0.02684 0.02316 0.02439 103 4XY -0.06331 0.00006 -0.00208 0.02332 -0.02172 104 4XZ 0.00004 -0.01501 -0.00031 0.00000 -0.00001 105 4YZ 0.00002 -0.00857 -0.00020 -0.00001 0.00000 106 8 N 1S -0.01949 -0.00018 0.00851 0.02056 -0.01369 107 2S -0.04490 0.00130 -0.05749 0.04664 -0.02534 108 2PX 0.09084 0.00146 -0.07190 -0.07759 0.19535 109 2PY 0.03878 0.00273 -0.12495 -0.06863 0.05751 110 2PZ 0.00004 -0.01672 -0.00034 0.00037 -0.00026 111 3S 1.25010 -0.01027 0.43176 -0.68497 0.53595 112 3PX -0.62773 0.00538 -0.22502 0.58143 -0.54560 113 3PY 0.45406 -0.00327 0.14520 -0.19780 -0.33289 114 3PZ 0.00006 -0.06130 -0.00107 -0.00027 0.00027 115 4XX 0.00579 0.00052 -0.02336 0.03760 -0.02906 116 4YY -0.02551 -0.00034 0.01240 0.00954 0.01695 117 4ZZ -0.00534 0.00013 -0.00354 0.01238 0.00473 118 4XY 0.01061 0.00085 -0.03679 -0.00590 -0.02048 119 4XZ 0.00002 -0.00462 -0.00010 -0.00003 0.00001 120 4YZ 0.00002 -0.01444 -0.00022 -0.00003 0.00005 121 9 H 1S 0.06006 0.00143 -0.06472 -0.09421 0.05341 122 2S -0.39866 0.00199 -0.08936 0.09698 -0.09242 123 10 H 1S -0.02130 -0.07870 0.08767 -0.05923 0.03492 124 2S 0.16393 -0.05949 0.05957 -0.06208 -0.10206 125 11 H 1S -0.02126 0.07475 0.09034 -0.05918 0.03444 126 2S 0.16352 0.05682 0.06247 -0.06231 -0.10112 127 12 H 1S 0.12003 0.00010 -0.00194 0.04444 0.00848 128 2S -0.87565 0.00760 -0.32658 0.24380 -0.47997 129 13 H 1S -0.13278 0.00088 -0.03683 0.17991 -0.03005 130 2S 0.84404 -0.00991 0.43061 -0.50937 0.27205 131 14 H 1S 0.05910 -0.00224 0.10180 0.08068 -0.04379 132 2S -0.67699 0.01202 -0.52909 0.10560 -0.30750 133 15 H 1S -0.15353 0.00409 -0.17886 0.13370 -0.12279 134 2S 0.67642 -0.01277 0.55693 -0.43240 0.48241 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.59662 0.59936 0.60592 0.61464 0.62088 1 1 C 1S 0.01412 -0.00008 0.00001 0.00525 0.02299 2 2S -0.32520 -0.00013 0.00002 -0.18655 0.08682 3 2PX -0.20035 -0.00092 0.00004 0.19529 0.27456 4 2PY -0.23630 -0.00041 -0.00025 -0.00130 -0.05978 5 2PZ 0.00012 -0.33899 0.39172 0.00006 -0.00023 6 3S 1.43939 0.00257 -0.00056 0.07082 -0.11636 7 3PX 0.36128 0.00137 0.00061 0.16349 -0.25919 8 3PY -0.92566 -0.00261 0.00011 0.09360 -0.08645 9 3PZ -0.00028 0.45161 -0.37875 -0.00008 0.00032 10 4XX 0.00774 -0.00003 0.00000 0.00419 0.03846 11 4YY 0.01999 -0.00005 0.00000 -0.03033 0.02142 12 4ZZ -0.02455 0.00001 0.00001 0.00081 -0.01707 13 4XY -0.01156 0.00008 0.00002 0.00004 -0.04148 14 4XZ 0.00000 -0.00087 -0.02700 -0.00001 -0.00001 15 4YZ -0.00001 0.02498 0.00309 0.00000 0.00001 16 2 C 1S 0.01126 0.00006 0.00003 -0.02592 -0.00150 17 2S -0.35270 0.00012 -0.00007 0.14559 0.23709 18 2PX -0.14494 0.00037 0.00002 -0.18256 -0.22816 19 2PY 0.21219 -0.00053 0.00011 -0.19829 -0.05325 20 2PZ 0.00020 -0.53651 0.00424 -0.00003 -0.00019 21 3S -1.04247 -0.00293 0.00052 -0.08046 0.20222 22 3PX 0.56880 -0.00031 -0.00030 -0.29604 0.02535 23 3PY -1.41599 -0.00233 -0.00030 0.23807 -0.24262 24 3PZ -0.00010 0.37097 -0.04024 0.00007 0.00014 25 4XX -0.08943 0.00001 0.00005 -0.01534 0.03113 26 4YY -0.04315 0.00004 0.00003 -0.01558 0.03754 27 4ZZ 0.01831 -0.00001 -0.00003 0.01692 -0.01092 28 4XY 0.00348 -0.00003 0.00000 -0.03285 0.00605 29 4XZ -0.00001 0.04476 0.02384 0.00001 0.00001 30 4YZ 0.00000 -0.01373 0.01767 0.00001 0.00000 31 3 C 1S -0.06527 -0.00008 -0.00003 0.02990 0.05415 32 2S -0.18758 0.00013 -0.00015 0.41176 0.02223 33 2PX -0.33455 -0.00033 0.00005 -0.50572 0.16229 34 2PY 0.07121 0.00007 0.00007 -0.00969 -0.06329 35 2PZ 0.00017 -0.19487 -0.59790 -0.00021 -0.00015 36 3S 1.51331 0.00199 -0.00001 -0.58083 -0.21777 37 3PX -0.54057 -0.00183 -0.00041 0.35777 -0.58549 38 3PY 0.87523 0.00154 -0.00038 -0.11681 -0.31301 39 3PZ -0.00011 0.26228 0.63283 0.00021 0.00014 40 4XX -0.02672 0.00002 -0.00005 0.05901 0.07272 41 4YY -0.08822 -0.00005 -0.00006 0.09321 0.03157 42 4ZZ 0.04172 0.00002 0.00003 -0.04180 -0.03949 43 4XY 0.02944 0.00001 0.00000 0.02872 -0.00767 44 4XZ 0.00001 -0.02820 0.01960 0.00000 -0.00002 45 4YZ 0.00001 -0.02506 -0.04134 -0.00001 0.00000 46 4 C 1S 0.05431 0.00008 -0.00002 0.06600 -0.02991 47 2S -0.19618 -0.00006 -0.00021 0.38887 -0.25712 48 2PX -0.16825 -0.00015 -0.00020 0.03721 0.30058 49 2PY 0.10198 0.00008 0.00031 -0.20349 -0.44331 50 2PZ 0.00005 0.34294 -0.48584 -0.00020 -0.00001 51 3S -0.76826 -0.00245 0.00064 -0.14537 0.59019 52 3PX -1.22392 -0.00277 0.00014 -0.10573 -0.38031 53 3PY 0.02828 0.00025 0.00011 0.52794 1.01702 54 3PZ 0.00006 -0.35607 0.47338 0.00025 0.00009 55 4XX -0.00887 0.00003 -0.00005 0.11130 -0.07668 56 4YY 0.02217 -0.00002 -0.00004 0.13148 -0.02334 57 4ZZ -0.01523 -0.00002 0.00003 -0.07698 0.02912 58 4XY -0.06002 -0.00001 -0.00003 -0.00204 0.00141 59 4XZ 0.00000 0.00793 -0.04399 -0.00003 0.00001 60 4YZ 0.00000 0.03294 -0.00534 0.00002 0.00001 61 5 C 1S -0.04844 -0.00009 0.00002 -0.01396 -0.05333 62 2S -0.06818 0.00022 -0.00012 0.21061 -0.43456 63 2PX 0.03468 0.00033 0.00003 -0.14502 0.08019 64 2PY -0.20813 0.00015 0.00008 -0.48248 0.08217 65 2PZ -0.00021 0.58181 0.09564 0.00012 0.00025 66 3S 1.27752 0.00269 -0.00005 -0.53564 0.01494 67 3PX 1.17750 0.00269 -0.00009 0.27203 -0.18681 68 3PY 0.83726 0.00084 0.00057 0.78258 0.36501 69 3PZ 0.00012 -0.54813 -0.09979 -0.00012 -0.00021 70 4XX -0.06112 -0.00003 -0.00003 0.03811 -0.10709 71 4YY -0.00736 0.00004 0.00003 -0.03225 -0.12954 72 4ZZ 0.02945 0.00001 0.00000 0.00645 0.07158 73 4XY 0.02869 0.00000 0.00002 -0.00588 -0.01488 74 4XZ -0.00001 0.03899 0.02180 0.00001 0.00004 75 4YZ -0.00001 -0.02081 0.02795 0.00001 -0.00002 76 6 C 1S 0.00406 0.00013 -0.00002 -0.03359 -0.01240 77 2S -0.14034 -0.00018 -0.00004 -0.08122 -0.25519 78 2PX 0.26507 -0.00008 0.00001 0.11060 0.52033 79 2PY -0.01024 0.00029 -0.00003 0.00442 0.06729 80 2PZ -0.00030 0.26923 0.57019 0.00021 0.00009 81 3S -0.78249 -0.00184 0.00046 0.09639 0.27304 82 3PX 0.67239 0.00223 0.00066 0.02807 -0.37360 83 3PY 0.87424 0.00201 -0.00026 -0.20102 -0.06683 84 3PZ 0.00030 -0.31665 -0.57352 -0.00025 -0.00016 85 4XX -0.02077 0.00005 0.00001 -0.06735 -0.03088 86 4YY -0.04815 0.00007 -0.00003 -0.02219 -0.04812 87 4ZZ 0.01920 -0.00007 0.00001 0.03019 0.02165 88 4XY -0.00165 -0.00005 0.00000 -0.00546 0.04488 89 4XZ 0.00001 -0.02362 0.00975 0.00001 0.00000 90 4YZ 0.00001 -0.02240 -0.03871 -0.00002 -0.00002 91 7 O 1S -0.01006 -0.00002 0.00000 0.00760 -0.00398 92 2S 0.02112 0.00003 0.00004 -0.00852 0.02392 93 2PX -0.06220 -0.00017 0.00008 0.00158 0.00055 94 2PY -0.01273 -0.00003 -0.00016 -0.01017 0.05169 95 2PZ 0.00003 -0.12240 0.12674 0.00002 -0.00005 96 3S 0.00799 0.00004 -0.00028 -0.16779 0.11069 97 3PX -0.09198 -0.00020 0.00001 0.11269 -0.03383 98 3PY 0.06329 0.00015 0.00011 0.07393 -0.03678 99 3PZ 0.00003 0.01045 -0.02371 -0.00005 -0.00001 100 4XX -0.04584 -0.00007 -0.00001 -0.00950 0.00726 101 4YY 0.01666 -0.00004 0.00000 0.00784 0.02086 102 4ZZ 0.01067 0.00002 0.00003 0.01243 -0.00793 103 4XY -0.04606 -0.00008 -0.00001 0.01434 0.03072 104 4XZ 0.00001 0.01686 -0.00500 0.00001 0.00001 105 4YZ 0.00002 -0.00618 -0.01084 -0.00001 -0.00001 106 8 N 1S -0.00982 0.00000 -0.00001 -0.00406 -0.00107 107 2S -0.03480 0.00005 0.00001 -0.02386 0.00924 108 2PX 0.25349 0.00016 -0.00008 0.03018 -0.09458 109 2PY -0.07711 0.00014 0.00033 0.02606 0.00875 110 2PZ -0.00001 -0.07535 0.06404 0.00003 -0.00002 111 3S -0.17121 0.00015 0.00005 0.23585 -0.08916 112 3PX -0.16559 0.00038 0.00016 -0.14759 0.03822 113 3PY 0.22861 0.00029 -0.00036 0.01780 0.08310 114 3PZ -0.00020 0.30125 -0.03491 -0.00003 0.00009 115 4XX -0.04591 0.00009 -0.00001 0.00805 -0.01516 116 4YY 0.00651 0.00016 0.00002 -0.01792 -0.01044 117 4ZZ 0.00881 -0.00017 -0.00002 -0.00427 0.00875 118 4XY 0.04222 -0.00001 0.00001 0.01103 0.00949 119 4XZ 0.00001 -0.00995 -0.01071 0.00000 0.00001 120 4YZ -0.00005 0.05423 -0.00827 -0.00001 0.00004 121 9 H 1S 0.09121 0.00007 -0.00008 -0.06747 -0.07216 122 2S -0.22511 -0.00021 0.00006 0.03073 0.13023 123 10 H 1S -0.00815 0.24149 0.00650 -0.01714 0.04404 124 2S -0.07927 0.00905 0.02749 0.03289 0.03020 125 11 H 1S -0.00782 -0.24203 -0.00675 -0.01705 0.04396 126 2S -0.07920 -0.00901 -0.02743 0.03271 0.02988 127 12 H 1S -0.40206 -0.00022 -0.00029 0.29529 0.16210 128 2S 0.50257 0.00089 -0.00011 -0.06156 -0.13245 129 13 H 1S -0.05925 0.00011 -0.00023 0.43967 -0.20688 130 2S -0.32269 -0.00090 0.00012 0.04231 0.12626 131 14 H 1S -0.29423 -0.00016 -0.00007 0.05838 -0.38245 132 2S 0.41920 0.00107 -0.00004 -0.01129 -0.17875 133 15 H 1S -0.21783 0.00031 -0.00016 -0.09209 -0.14428 134 2S -0.27796 -0.00106 0.00017 0.04875 0.03930 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.63240 0.65023 0.66487 0.68207 0.72992 1 1 C 1S -0.01735 0.02740 -0.00006 -0.00001 -0.03013 2 2S -0.10221 0.27114 -0.00084 0.00002 -0.02496 3 2PX -0.38985 0.63734 -0.00147 0.00010 0.13625 4 2PY -0.45407 -0.08589 0.00021 -0.00015 0.01669 5 2PZ 0.00038 -0.00007 0.18634 -0.45121 -0.00067 6 3S 0.26367 -0.77688 0.00141 0.00068 0.24965 7 3PX -0.01143 -0.81231 0.00123 -0.00188 -1.68544 8 3PY 1.68387 0.28144 0.00000 0.00086 -1.01460 9 3PZ -0.00045 -0.00034 -0.41287 0.72643 0.00134 10 4XX 0.00251 0.02927 -0.00010 -0.00004 -0.12128 11 4YY -0.03271 0.05588 -0.00018 0.00002 -0.00216 12 4ZZ 0.01069 -0.01424 0.00004 0.00001 0.02742 13 4XY 0.05385 -0.01125 0.00001 -0.00003 -0.05372 14 4XZ 0.00002 0.00003 0.01532 0.00011 -0.00003 15 4YZ -0.00003 -0.00001 -0.00818 -0.01063 0.00001 16 2 C 1S 0.05531 0.00834 -0.00002 0.00002 0.01404 17 2S 0.25868 0.19424 -0.00084 -0.00018 -0.25722 18 2PX 0.44613 0.08717 -0.00057 0.00026 -0.24209 19 2PY -0.09834 0.32766 -0.00075 0.00028 0.11366 20 2PZ 0.00037 0.00020 0.26932 0.37805 -0.00070 21 3S -0.25781 0.49658 0.00005 0.00037 -0.12074 22 3PX 0.22205 -0.40712 0.00295 0.00128 2.33536 23 3PY 1.27696 -0.28389 0.00150 -0.00004 -0.84113 24 3PZ -0.00047 -0.00040 -0.37992 -0.57305 0.00094 25 4XX 0.08887 0.06164 -0.00014 -0.00003 0.00497 26 4YY 0.09740 0.04479 -0.00014 0.00004 0.00247 27 4ZZ -0.04730 -0.01708 0.00003 -0.00001 -0.01398 28 4XY -0.02003 -0.02150 0.00005 -0.00001 -0.03963 29 4XZ -0.00004 -0.00002 0.00617 -0.02747 -0.00002 30 4YZ 0.00001 0.00000 0.00905 0.00059 -0.00001 31 3 C 1S -0.04011 -0.01174 0.00004 -0.00003 0.00184 32 2S 0.30978 -0.12847 0.00033 0.00001 -0.02683 33 2PX 0.21535 -0.16215 0.00065 0.00026 0.11869 34 2PY 0.17555 0.06117 -0.00021 0.00006 -0.08387 35 2PZ 0.00012 -0.00150 -0.61891 0.18907 -0.00025 36 3S 0.41341 -0.59735 0.00220 0.00063 1.06602 37 3PX 0.84093 0.31862 -0.00062 0.00033 -0.09902 38 3PY 0.50802 -0.77415 0.00247 0.00093 1.14387 39 3PZ 0.00000 0.00229 0.96918 -0.36975 0.00041 40 4XX 0.02639 -0.07400 0.00021 -0.00002 0.00943 41 4YY -0.01052 -0.03003 0.00010 -0.00001 0.01615 42 4ZZ 0.01324 0.02669 -0.00008 0.00002 -0.00551 43 4XY -0.03320 0.00373 -0.00001 -0.00005 -0.00540 44 4XZ 0.00001 -0.00001 0.00036 0.02086 -0.00003 45 4YZ 0.00002 -0.00001 -0.00986 0.00468 0.00004 46 4 C 1S 0.03599 -0.00882 -0.00001 0.00001 -0.00267 47 2S -0.03524 -0.13498 0.00052 0.00004 0.11711 48 2PX 0.07093 -0.18635 0.00057 0.00004 0.11771 49 2PY -0.15134 0.16877 -0.00036 -0.00002 -0.02958 50 2PZ 0.00006 0.00134 0.31818 -0.62414 0.00073 51 3S -0.70309 1.10316 -0.00307 -0.00103 -0.78086 52 3PX -0.13236 0.69841 -0.00156 -0.00003 -0.44149 53 3PY -1.14018 0.16489 -0.00069 -0.00107 -0.27293 54 3PZ -0.00031 -0.00185 -0.47867 1.12748 -0.00149 55 4XX -0.00099 0.01211 -0.00006 0.00000 -0.01863 56 4YY 0.01458 -0.01059 0.00003 0.00000 0.01840 57 4ZZ -0.01304 -0.00463 0.00004 0.00000 0.00886 58 4XY -0.00340 -0.03520 0.00010 0.00002 -0.00242 59 4XZ 0.00000 0.00000 -0.00549 -0.01229 0.00003 60 4YZ -0.00002 0.00010 0.02767 0.00249 0.00003 61 5 C 1S -0.04646 0.03763 -0.00006 0.00000 0.01383 62 2S -0.07039 -0.15661 0.00038 -0.00010 -0.10594 63 2PX -0.05723 -0.12915 0.00024 -0.00014 -0.11397 64 2PY -0.20762 -0.10453 0.00018 -0.00025 -0.16109 65 2PZ -0.00047 0.00115 0.39451 0.59934 -0.00068 66 3S 0.93045 -0.22119 0.00021 0.00085 1.04806 67 3PX 0.35492 -0.30320 0.00033 0.00018 0.40721 68 3PY -0.94663 0.55131 -0.00160 -0.00082 0.13251 69 3PZ 0.00040 -0.00149 -0.62759 -1.06326 0.00171 70 4XX -0.05035 0.01449 -0.00002 0.00003 0.02175 71 4YY -0.01321 0.00322 0.00003 0.00000 0.00664 72 4ZZ 0.02598 -0.01819 0.00002 -0.00001 -0.01564 73 4XY 0.03208 0.03075 -0.00007 0.00003 0.03406 74 4XZ -0.00003 0.00002 0.00224 0.01394 0.00003 75 4YZ 0.00000 -0.00010 -0.02695 0.00510 -0.00002 76 6 C 1S 0.01410 -0.05782 0.00010 -0.00002 -0.02377 77 2S -0.31502 0.00434 0.00006 -0.00012 -0.20245 78 2PX -0.18821 -0.05146 -0.00002 -0.00031 -0.33498 79 2PY 0.13199 -0.17447 0.00035 -0.00010 -0.12883 80 2PZ -0.00029 -0.00150 -0.60703 -0.07958 0.00108 81 3S -0.18955 0.05464 -0.00012 -0.00108 -0.59229 82 3PX -0.74174 0.28184 -0.00101 -0.00085 0.62556 83 3PY 0.14402 -0.03719 -0.00028 0.00070 0.90798 84 3PZ 0.00052 0.00227 1.01020 0.16421 -0.00215 85 4XX -0.03100 -0.06500 0.00015 -0.00006 -0.02538 86 4YY -0.03987 -0.05818 0.00011 -0.00006 -0.08155 87 4ZZ 0.00596 0.05158 -0.00010 0.00004 0.03168 88 4XY -0.02944 0.03538 -0.00009 0.00000 -0.00111 89 4XZ 0.00002 -0.00002 -0.00888 -0.01782 0.00000 90 4YZ 0.00003 0.00002 0.01360 -0.00857 -0.00006 91 7 O 1S 0.00253 0.00785 -0.00002 0.00000 -0.01593 92 2S 0.02663 0.00289 0.00002 -0.00008 0.01171 93 2PX -0.07608 0.09655 -0.00012 0.00000 0.22297 94 2PY -0.20127 -0.18148 0.00053 0.00011 0.33052 95 2PZ 0.00009 0.00005 0.06376 -0.11833 0.00004 96 3S -0.50886 0.12085 -0.00018 0.00064 1.05850 97 3PX 0.18770 0.02324 -0.00018 -0.00013 -0.61722 98 3PY 0.01202 0.02706 -0.00019 -0.00034 -0.48657 99 3PZ 0.00000 0.00003 0.01230 -0.01791 -0.00006 100 4XX -0.04217 0.06484 -0.00017 0.00003 0.08067 101 4YY -0.01453 -0.01783 0.00009 0.00001 0.05533 102 4ZZ 0.03823 -0.02383 0.00008 -0.00007 -0.05772 103 4XY -0.06983 0.05151 -0.00012 -0.00003 -0.01885 104 4XZ -0.00001 -0.00006 -0.02370 0.00891 0.00000 105 4YZ 0.00002 0.00002 0.01703 0.02069 0.00002 106 8 N 1S 0.00514 -0.01804 0.00006 0.00002 0.00385 107 2S 0.04874 0.15692 -0.00054 0.00003 -0.00391 108 2PX -0.20784 -0.10517 -0.00006 -0.00026 -0.43313 109 2PY 0.11453 0.26843 -0.00063 -0.00060 -0.40362 110 2PZ -0.00021 0.00006 0.13913 -0.06487 0.00082 111 3S 0.08334 -0.01109 -0.00074 -0.00085 -1.16852 112 3PX 0.34627 0.21663 0.00006 0.00054 1.18707 113 3PY -0.42422 -0.25317 0.00000 0.00055 0.29655 114 3PZ 0.00021 -0.00045 -0.22992 0.01922 -0.00163 115 4XX 0.06362 0.06863 -0.00030 0.00001 -0.04546 116 4YY 0.01610 0.00403 -0.00011 -0.00014 -0.03430 117 4ZZ -0.04624 -0.01497 0.00013 0.00012 -0.00061 118 4XY -0.04611 0.02878 -0.00007 0.00001 0.05773 119 4XZ -0.00002 -0.00003 -0.00750 0.02003 -0.00003 120 4YZ -0.00007 -0.00026 -0.04898 -0.02252 -0.00016 121 9 H 1S 0.06550 -0.14702 0.00047 0.00036 0.41473 122 2S -0.07725 0.50620 -0.00147 -0.00032 -0.52738 123 10 H 1S -0.09744 -0.17868 -0.13848 -0.14665 -0.07385 124 2S 0.00914 0.03135 0.04171 0.03412 -0.05326 125 11 H 1S -0.09726 -0.17736 0.13951 0.14694 -0.07266 126 2S 0.00943 0.03066 -0.04210 -0.03410 -0.05442 127 12 H 1S -0.05043 -0.17295 0.00050 -0.00004 0.01342 128 2S 0.34218 -0.38515 0.00110 0.00044 0.47244 129 13 H 1S 0.05303 -0.07350 0.00010 0.00008 -0.01998 130 2S -0.37356 0.29239 -0.00058 -0.00027 -0.08010 131 14 H 1S -0.21843 0.05043 -0.00002 0.00002 0.01551 132 2S 0.46258 -0.27125 0.00052 0.00017 0.00812 133 15 H 1S -0.15837 -0.26206 0.00051 -0.00022 -0.22794 134 2S -0.18820 0.18095 -0.00015 -0.00018 -0.19412 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.74922 0.76880 0.80672 0.82336 0.84388 1 1 C 1S -0.02908 0.00008 0.00008 0.00918 0.00106 2 2S 0.30984 -0.00018 -0.00059 -0.14976 -0.11653 3 2PX 0.23047 -0.00032 0.00038 0.11056 -0.00730 4 2PY -0.11858 -0.00037 -0.00098 -0.06831 0.07177 5 2PZ 0.00010 -0.53940 0.12570 -0.00022 -0.00023 6 3S -0.51789 0.00190 0.01123 2.44824 1.11261 7 3PX -1.24989 0.00080 -0.00870 -1.82102 -0.64706 8 3PY -0.63813 0.00529 0.00564 -0.08044 -0.56287 9 3PZ -0.00011 1.24395 -0.73704 0.00260 0.00075 10 4XX -0.02483 0.00032 0.00045 0.04855 0.05655 11 4YY 0.00138 0.00001 0.00002 0.01214 -0.03632 12 4ZZ 0.02427 -0.00006 -0.00009 -0.01772 -0.01285 13 4XY -0.03301 0.00011 0.00018 0.03672 -0.00098 14 4XZ 0.00002 -0.03353 -0.01037 0.00005 -0.00005 15 4YZ 0.00000 -0.02392 -0.01129 0.00008 0.00002 16 2 C 1S -0.00057 -0.00004 -0.00005 -0.00670 -0.00816 17 2S 0.27154 -0.00036 -0.00171 -0.16469 -0.16716 18 2PX 0.28055 0.00049 0.00007 -0.11114 0.01668 19 2PY -0.27701 0.00021 0.00108 0.18411 0.03214 20 2PZ -0.00012 0.24364 -0.63516 0.00242 0.00027 21 3S -1.45797 0.00361 0.00427 -0.63102 -0.02167 22 3PX -0.49194 -0.00138 0.00983 2.67977 -0.38463 23 3PY 0.39480 0.00151 -0.00383 -1.23189 -0.12934 24 3PZ 0.00019 -0.65906 1.76703 -0.00713 -0.00042 25 4XX -0.07416 -0.00014 -0.00044 -0.06950 0.01483 26 4YY 0.05787 -0.00001 -0.00001 -0.00306 -0.04052 27 4ZZ 0.00576 0.00003 0.00008 0.02437 0.00086 28 4XY 0.07060 0.00006 0.00010 0.00639 0.00594 29 4XZ -0.00006 -0.04938 -0.08623 0.00050 0.00008 30 4YZ 0.00005 0.01525 0.00560 -0.00005 -0.00004 31 3 C 1S -0.00398 -0.00004 -0.00012 -0.02686 0.02970 32 2S 0.02767 0.00017 0.00050 0.12149 -0.17412 33 2PX 0.02118 0.00042 0.00193 0.29150 -0.04960 34 2PY 0.06551 -0.00009 -0.00203 -0.68722 0.46044 35 2PZ -0.00031 -0.29393 0.23328 -0.00077 0.00001 36 3S 0.75974 -0.00009 0.01007 2.61969 0.31165 37 3PX -0.24371 -0.00122 -0.00813 -1.50104 0.22020 38 3PY 0.12089 0.00074 0.01421 3.92817 -1.14636 39 3PZ 0.00049 0.74764 -0.98349 0.00386 0.00013 40 4XX 0.03067 0.00002 0.00031 0.09003 -0.05492 41 4YY -0.00046 -0.00003 -0.00006 -0.01937 0.08063 42 4ZZ -0.00894 0.00004 0.00008 0.01413 -0.04446 43 4XY -0.01357 -0.00010 -0.00038 -0.05387 -0.04015 44 4XZ 0.00000 -0.00202 0.01284 -0.00008 -0.00001 45 4YZ 0.00001 0.02344 0.05564 -0.00028 0.00001 46 4 C 1S 0.01655 0.00003 0.00012 0.02466 -0.00003 47 2S -0.08447 0.00015 0.00131 0.20269 0.04695 48 2PX 0.06086 0.00020 0.00232 0.57598 0.11961 49 2PY 0.07327 -0.00005 0.00050 0.23295 0.07399 50 2PZ 0.00022 0.33665 -0.09574 0.00017 0.00004 51 3S -0.43792 -0.00227 -0.01646 -3.46810 -0.89553 52 3PX -0.88299 -0.00098 -0.01318 -3.37872 -0.52970 53 3PY -0.18220 -0.00053 -0.00482 -1.39534 -0.94880 54 3PZ -0.00039 -0.86090 0.52039 -0.00154 -0.00025 55 4XX 0.01089 0.00001 -0.00012 -0.04683 0.03868 56 4YY -0.02728 -0.00002 -0.00002 -0.00687 -0.06781 57 4ZZ -0.00302 0.00000 0.00005 0.01029 0.01104 58 4XY 0.01217 0.00011 0.00034 0.05395 -0.03268 59 4XZ 0.00000 0.00778 0.00683 -0.00002 0.00000 60 4YZ 0.00000 0.01221 0.02574 -0.00013 0.00000 61 5 C 1S 0.00228 -0.00003 -0.00004 -0.00288 -0.03836 62 2S -0.28183 0.00047 0.00084 0.06570 0.16672 63 2PX -0.17379 -0.00002 -0.00116 -0.30496 -0.70405 64 2PY -0.03885 0.00027 0.00048 0.09514 0.33829 65 2PZ -0.00006 -0.27558 0.19386 -0.00064 0.00002 66 3S 1.56813 -0.00240 0.00406 1.76977 1.51771 67 3PX 1.13005 -0.00021 0.00806 2.20947 2.97195 68 3PY 0.24538 -0.00240 -0.00614 -1.00826 -1.39298 69 3PZ 0.00010 0.85852 -0.53591 0.00152 -0.00010 70 4XX 0.02203 0.00002 0.00022 0.04398 -0.01927 71 4YY -0.00981 0.00002 0.00022 0.05385 0.05089 72 4ZZ -0.01625 0.00001 -0.00009 -0.02578 0.03198 73 4XY 0.01403 -0.00011 -0.00019 -0.03309 0.09407 74 4XZ 0.00000 0.01150 0.02249 -0.00012 0.00001 75 4YZ 0.00000 -0.00908 -0.01205 0.00007 -0.00002 76 6 C 1S 0.00361 0.00004 0.00004 0.00178 0.02034 77 2S -0.26264 0.00077 0.00092 0.05112 0.01330 78 2PX -0.23055 0.00072 0.00030 -0.01872 -0.02649 79 2PY -0.17736 0.00033 -0.00025 -0.15168 -0.48945 80 2PZ 0.00005 0.43053 -0.05947 0.00005 0.00013 81 3S -0.85951 -0.00176 -0.01259 -2.49333 -1.53696 82 3PX 0.78399 -0.00459 -0.00690 -0.56881 0.11649 83 3PY 1.45421 -0.00179 0.00529 1.68582 2.66062 84 3PZ -0.00004 -1.12864 0.41005 -0.00101 -0.00038 85 4XX -0.06635 0.00002 -0.00015 -0.03768 -0.02016 86 4YY -0.02449 0.00017 -0.00001 -0.03171 -0.02891 87 4ZZ 0.01310 -0.00003 0.00010 0.02687 0.00161 88 4XY -0.02564 0.00001 0.00001 -0.00638 -0.03750 89 4XZ 0.00000 0.00268 -0.01433 0.00008 0.00002 90 4YZ 0.00000 -0.02259 -0.02223 0.00011 -0.00002 91 7 O 1S 0.00086 0.00003 -0.00002 -0.00720 -0.00697 92 2S -0.15122 -0.00023 0.00001 0.02637 0.00491 93 2PX -0.03239 -0.00064 -0.00039 -0.02191 0.06412 94 2PY 0.24034 -0.00093 -0.00191 -0.26548 -0.09724 95 2PZ 0.00031 -0.06509 0.30164 -0.00139 -0.00009 96 3S 0.92273 -0.00184 -0.00030 0.22123 0.20800 97 3PX -0.36375 0.00182 0.00189 0.15348 -0.03496 98 3PY -0.31867 0.00092 0.00093 0.12073 0.03758 99 3PZ -0.00002 -0.13632 -0.18873 0.00101 -0.00005 100 4XX 0.06424 -0.00029 -0.00030 -0.01939 -0.02056 101 4YY -0.01277 -0.00014 -0.00014 -0.02064 -0.00276 102 4ZZ -0.11372 0.00007 0.00013 0.01481 0.00523 103 4XY -0.02703 0.00001 0.00010 0.02246 0.01733 104 4XZ -0.00009 0.02530 0.00296 0.00000 0.00002 105 4YZ 0.00004 0.01556 -0.00486 -0.00002 0.00000 106 8 N 1S 0.01045 0.00005 0.00016 0.02561 -0.00189 107 2S -0.15822 -0.00006 0.00051 0.08488 -0.04397 108 2PX 0.50189 0.00040 0.00016 -0.04557 0.01386 109 2PY 0.13786 -0.00016 -0.00055 0.02882 -0.12481 110 2PZ -0.00101 0.00281 0.15717 -0.00015 0.00130 111 3S 0.65353 -0.00004 -0.00752 -1.53310 0.16909 112 3PX -1.11639 -0.00125 0.00159 0.62968 -0.08619 113 3PY 0.38776 -0.00006 0.00008 -0.15311 0.21225 114 3PZ 0.00084 -0.27643 -1.03739 0.00394 -0.00164 115 4XX -0.00506 -0.00003 -0.00018 -0.04160 -0.00512 116 4YY -0.04877 -0.00037 -0.00052 -0.01663 -0.01598 117 4ZZ 0.02374 0.00048 0.00108 0.11844 -0.00424 118 4XY -0.04709 -0.00013 -0.00009 0.00308 0.01657 119 4XZ 0.00017 0.04714 0.02336 -0.00015 -0.00010 120 4YZ 0.00008 -0.11975 -0.14765 0.00101 0.00015 121 9 H 1S 0.46815 -0.00083 -0.00167 -0.26724 -0.18087 122 2S -0.09567 0.00076 0.00183 0.33413 0.15608 123 10 H 1S 0.34510 -0.44781 -0.47523 0.20437 -0.04104 124 2S 0.07315 0.29006 0.16880 -0.22622 0.07116 125 11 H 1S 0.34574 0.44910 0.47812 0.19875 -0.04221 126 2S 0.07167 -0.29015 -0.16990 -0.22316 0.07395 127 12 H 1S 0.01376 0.00002 -0.00055 -0.25960 0.37802 128 2S 0.00830 0.00062 0.00782 2.21172 -1.21522 129 13 H 1S 0.05037 0.00036 0.00127 0.25475 -0.00636 130 2S -0.44484 -0.00077 -0.00641 -1.69931 -0.37511 131 14 H 1S 0.00136 0.00012 0.00015 0.01105 -0.46955 132 2S 0.23207 0.00050 0.00422 0.96707 2.18692 133 15 H 1S -0.01851 0.00039 -0.00009 -0.05349 0.16176 134 2S -0.72649 0.00068 -0.00146 -0.54864 -1.38635 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86155 0.86991 0.89346 0.90340 0.92229 1 1 C 1S -0.00838 0.00016 0.00007 -0.00354 -0.01678 2 2S -0.29429 0.05861 -0.00019 0.02277 -0.19525 3 2PX 0.00312 0.02478 0.00007 0.07723 -0.12254 4 2PY 0.09700 -0.14633 0.00006 -0.13859 0.01263 5 2PZ -0.00011 -0.00023 0.20959 0.00040 0.00022 6 3S 0.90004 1.21078 0.01089 -0.60332 0.25515 7 3PX -1.09945 0.29830 0.00640 -1.28134 -0.50665 8 3PY -0.86321 0.11319 -0.00006 0.67255 -0.72406 9 3PZ 0.00018 0.00108 -0.51064 -0.00080 -0.00053 10 4XX 0.01677 0.03991 0.00041 -0.02487 -0.03602 11 4YY -0.04636 0.03688 0.00030 -0.02436 -0.03924 12 4ZZ -0.00308 -0.01315 -0.00023 0.02779 0.01675 13 4XY 0.04053 -0.00513 -0.00004 0.00284 -0.01115 14 4XZ 0.00000 -0.00007 0.03405 0.00011 0.00005 15 4YZ -0.00002 0.00008 -0.01580 -0.00002 -0.00004 16 2 C 1S 0.00320 -0.01015 -0.00005 -0.00647 -0.00999 17 2S 0.01857 -0.28697 0.00035 -0.49973 -0.10874 18 2PX -0.13986 0.33875 0.00147 -0.09966 -0.10118 19 2PY -0.07495 0.33259 0.00179 -0.06864 0.03142 20 2PZ -0.00023 0.00077 -0.10518 -0.00030 -0.00026 21 3S -0.82033 2.22859 0.00370 1.96532 -0.11858 22 3PX 1.65918 -2.24341 -0.01627 2.08729 0.43224 23 3PY 0.21636 -2.40667 -0.01325 0.46458 -0.03174 24 3PZ 0.00041 -0.00135 0.01631 -0.00043 0.00013 25 4XX 0.02658 -0.04806 -0.00026 0.01475 0.01304 26 4YY -0.03282 0.00471 0.00011 -0.03108 -0.03268 27 4ZZ 0.01269 -0.00702 0.00002 -0.00166 0.00925 28 4XY 0.01259 0.04770 0.00006 -0.01321 0.01310 29 4XZ -0.00011 0.00037 -0.01856 -0.00004 -0.00007 30 4YZ 0.00001 -0.00008 0.02548 0.00007 0.00004 31 3 C 1S -0.00967 0.00242 0.00005 -0.00262 0.00105 32 2S 0.26799 -0.04732 0.00039 -0.32236 -0.27801 33 2PX 0.03497 0.29170 0.00092 0.02359 -0.06051 34 2PY -0.27166 0.30211 -0.00015 0.19115 0.38859 35 2PZ 0.00011 -0.00017 -0.07174 -0.00005 0.00000 36 3S 0.37887 -1.73533 -0.01212 1.67741 0.94302 37 3PX 0.30300 -2.58400 -0.01113 -0.08876 0.20718 38 3PY 0.88608 -1.61225 -0.00497 -0.02634 -0.54021 39 3PZ -0.00039 0.00089 0.12055 0.00019 -0.00006 40 4XX 0.07237 -0.03373 -0.00016 -0.00722 -0.04315 41 4YY -0.05825 -0.04186 0.00001 -0.03887 0.03115 42 4ZZ 0.02750 0.02373 0.00009 0.00228 -0.03030 43 4XY 0.05380 -0.07458 -0.00030 -0.00839 -0.01506 44 4XZ 0.00002 -0.00003 -0.00804 0.00000 0.00000 45 4YZ 0.00002 -0.00007 -0.02278 -0.00010 -0.00002 46 4 C 1S -0.03259 0.00017 0.00001 0.00093 0.00597 47 2S 0.26410 0.28434 0.00091 0.22457 -0.43288 48 2PX -0.38436 -0.14360 -0.00007 -0.14358 0.37926 49 2PY -0.32876 -0.50435 -0.00138 -0.19572 0.29401 50 2PZ -0.00005 0.00010 -0.00724 -0.00007 -0.00004 51 3S -0.27537 -0.45845 -0.00440 -0.49419 1.06121 52 3PX 0.75269 0.39281 -0.00039 0.07960 -0.68745 53 3PY 1.00597 2.58620 0.00642 0.78994 -0.55696 54 3PZ 0.00026 -0.00040 0.00770 0.00019 0.00011 55 4XX -0.05952 0.02150 0.00010 -0.00837 0.01613 56 4YY 0.03231 0.05807 0.00008 0.03331 -0.03549 57 4ZZ 0.05480 -0.00063 0.00001 0.01251 -0.04493 58 4XY -0.10844 0.03117 0.00012 -0.02217 0.06989 59 4XZ -0.00001 0.00001 -0.00208 -0.00002 -0.00001 60 4YZ 0.00002 -0.00001 -0.01359 -0.00004 -0.00002 61 5 C 1S 0.00568 0.00718 0.00000 -0.00427 0.00458 62 2S -0.05033 0.11655 0.00084 0.42263 -0.49784 63 2PX 0.02585 0.18318 -0.00097 -0.11671 0.47326 64 2PY -0.10473 -0.24155 0.00010 0.01803 -0.21037 65 2PZ 0.00004 -0.00020 0.00385 0.00001 -0.00004 66 3S 0.76056 -1.59955 -0.00602 -1.20190 1.68860 67 3PX 0.50183 -0.70753 0.00206 0.17122 -0.58306 68 3PY 0.81977 1.17949 -0.00047 0.27016 0.45759 69 3PZ -0.00010 0.00078 -0.08196 -0.00017 -0.00005 70 4XX 0.05441 0.06403 0.00021 -0.00828 0.03673 71 4YY -0.03524 -0.06021 -0.00013 0.03597 -0.05162 72 4ZZ -0.01319 -0.00868 0.00002 0.02423 -0.04955 73 4XY 0.03592 -0.00849 -0.00001 0.03362 -0.05333 74 4XZ 0.00000 -0.00003 -0.00258 -0.00001 -0.00002 75 4YZ -0.00001 -0.00001 0.01671 0.00004 0.00002 76 6 C 1S 0.03151 0.01204 0.00006 -0.00483 0.00282 77 2S -0.33285 0.00675 0.00037 0.28613 -0.39030 78 2PX -0.05584 -0.07575 0.00032 -0.04756 -0.05340 79 2PY -0.66418 -0.03158 -0.00088 0.36531 -0.37664 80 2PZ 0.00005 0.00011 -0.07605 -0.00016 -0.00008 81 3S -0.47614 0.03713 0.00140 -1.42166 0.52850 82 3PX 0.50705 -0.09269 -0.00261 -0.16171 0.36487 83 3PY 2.43266 -0.09220 0.00159 -0.70998 1.07707 84 3PZ -0.00003 -0.00067 0.29329 0.00064 0.00032 85 4XX -0.09376 -0.03572 -0.00011 0.03761 -0.05491 86 4YY 0.07867 0.05256 0.00022 -0.02697 0.01215 87 4ZZ -0.04524 -0.01588 -0.00010 0.03129 -0.02305 88 4XY -0.01260 0.01228 -0.00004 0.02304 0.00028 89 4XZ 0.00000 0.00006 -0.01884 -0.00004 -0.00002 90 4YZ 0.00000 -0.00001 0.02386 0.00006 0.00003 91 7 O 1S -0.00435 -0.00607 0.00003 -0.00724 -0.01454 92 2S -0.06183 0.02248 -0.00075 0.10162 0.10713 93 2PX 0.02782 0.04582 -0.00010 -0.01632 0.11201 94 2PY -0.03816 -0.28434 -0.00103 0.01843 -0.05639 95 2PZ 0.00015 -0.00024 -0.16994 -0.00045 -0.00030 96 3S 0.47885 -0.19716 -0.00163 0.16708 0.14589 97 3PX -0.13143 0.19797 0.00253 -0.12719 -0.30126 98 3PY -0.00241 0.19001 0.00163 -0.18913 -0.06967 99 3PZ -0.00014 -0.00002 0.27440 0.00072 0.00047 100 4XX -0.00725 -0.02463 -0.00046 0.02761 0.01541 101 4YY -0.03244 -0.02912 -0.00028 0.04061 0.00111 102 4ZZ -0.01357 0.01398 -0.00012 0.01587 0.05048 103 4XY -0.00749 0.01722 -0.00004 0.01849 0.02000 104 4XZ 0.00000 0.00001 0.01170 0.00002 0.00006 105 4YZ -0.00001 0.00004 -0.02740 -0.00007 -0.00007 106 8 N 1S 0.00782 0.02288 -0.00004 0.03614 0.00574 107 2S -0.01327 0.03253 0.00163 -0.49204 -0.33138 108 2PX -0.10040 0.09050 0.00021 -0.28601 -0.14857 109 2PY 0.21529 -0.45318 -0.00484 0.51213 0.22867 110 2PZ -0.00068 0.00364 -0.98808 -0.00321 -0.00185 111 3S -0.44254 -0.22179 -0.00056 -0.05865 0.57154 112 3PX 0.45234 -0.26092 -0.00257 1.11676 0.32214 113 3PY -0.68016 1.45632 0.01215 -1.11770 -0.51181 114 3PZ 0.00045 -0.00430 1.62315 0.00542 0.00300 115 4XX -0.03654 0.00667 0.00065 -0.16942 -0.08807 116 4YY 0.03771 -0.09075 -0.00038 -0.09360 -0.03458 117 4ZZ 0.00017 0.13078 0.00051 0.04688 -0.02824 118 4XY -0.02877 0.01605 0.00017 -0.00868 0.00803 119 4XZ 0.00007 -0.00022 0.05637 0.00030 0.00016 120 4YZ -0.00023 0.00101 -0.07931 0.00010 -0.00016 121 9 H 1S -0.04746 -0.21637 -0.00049 -0.03279 -0.22452 122 2S 0.17168 0.03346 -0.00230 0.26365 0.39651 123 10 H 1S 0.03435 0.25207 -0.33861 0.46725 0.12988 124 2S -0.30509 0.32279 1.26782 -1.02496 -0.46925 125 11 H 1S 0.03561 0.24711 0.33749 0.46848 0.13129 126 2S -0.30641 0.33136 -1.25881 -1.03154 -0.47369 127 12 H 1S -0.21096 0.10898 0.00029 0.03386 0.20832 128 2S 0.79029 -0.56455 -0.00111 -0.24114 -0.77156 129 13 H 1S -0.46425 -0.01952 0.00035 -0.12906 0.27864 130 2S 1.37942 1.07348 0.00205 0.57216 -1.09429 131 14 H 1S 0.04898 0.18396 -0.00002 -0.12452 0.32096 132 2S -0.12734 -0.66632 0.00193 0.41164 -1.14712 133 15 H 1S 0.41357 0.06309 0.00075 -0.22756 0.18070 134 2S -1.84988 -0.14298 -0.00211 0.86965 -0.95296 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.93758 0.95439 0.99127 1.00226 1.02852 1 1 C 1S 0.01740 0.00552 -0.01360 -0.00002 0.01021 2 2S 0.63856 0.27453 -0.21846 0.00023 0.44162 3 2PX -0.12783 -0.27795 -0.01573 0.00007 0.17217 4 2PY 0.14607 0.34374 0.14027 0.00023 -0.29758 5 2PZ 0.00004 -0.00003 -0.00079 0.23959 -0.00017 6 3S -2.98112 -1.21869 -0.91529 -0.00713 -2.60145 7 3PX 1.01399 1.73112 -0.66960 -0.00641 -3.97778 8 3PY -1.11680 -2.99195 -1.62106 -0.00253 2.48593 9 3PZ -0.00035 -0.00012 0.00329 -1.02018 0.00152 10 4XX 0.08551 -0.03477 -0.11051 -0.00024 0.08736 11 4YY 0.00515 0.03979 -0.05760 -0.00020 -0.10137 12 4ZZ -0.01620 0.00353 0.05628 0.00020 0.02856 13 4XY 0.04203 0.00755 -0.00596 0.00008 0.00155 14 4XZ -0.00002 -0.00002 0.00002 -0.00051 0.00004 15 4YZ -0.00001 -0.00006 -0.00002 0.00041 0.00001 16 2 C 1S -0.00303 0.01482 0.00489 0.00001 -0.02080 17 2S -0.04848 0.46742 -0.32558 -0.00183 -0.79011 18 2PX -0.12714 0.05753 0.05013 -0.00023 -0.10885 19 2PY -0.21163 0.10755 -0.02059 -0.00057 -0.57041 20 2PZ -0.00005 -0.00013 0.00045 -0.14521 0.00023 21 3S -0.39147 -2.77682 0.64454 0.00367 1.55662 22 3PX 0.39369 -0.79896 0.48524 0.00805 3.70991 23 3PY 0.69659 -1.62023 -0.39175 0.00421 4.61292 24 3PZ 0.00028 0.00037 -0.00275 0.82019 -0.00166 25 4XX -0.00516 0.04196 0.01199 -0.00001 -0.08866 26 4YY -0.00755 0.00474 -0.04293 -0.00015 -0.03149 27 4ZZ 0.00406 -0.00529 0.00335 -0.00001 0.02980 28 4XY -0.02801 0.02073 0.07379 0.00023 -0.03612 29 4XZ -0.00002 -0.00013 -0.00004 -0.01534 0.00020 30 4YZ -0.00001 0.00005 0.00011 -0.04528 0.00006 31 3 C 1S -0.00711 0.01260 -0.00331 -0.00002 -0.00589 32 2S -0.49730 0.68882 -0.04789 0.00079 0.06316 33 2PX -0.00499 -0.13563 0.42233 0.00123 -0.12249 34 2PY -0.05146 -0.09878 0.21437 0.00079 -0.02042 35 2PZ 0.00004 -0.00001 -0.00007 0.01349 -0.00008 36 3S 2.09646 -2.49015 2.04878 0.00754 1.40219 37 3PX -0.13081 0.33793 -2.14132 -0.00239 3.65128 38 3PY 0.18338 0.15279 -0.41454 0.00110 1.45127 39 3PZ -0.00018 -0.00017 0.00117 -0.31816 0.00068 40 4XX 0.00058 0.03080 0.05551 0.00022 -0.01162 41 4YY -0.06960 0.07846 -0.02149 0.00009 0.03161 42 4ZZ 0.00707 -0.00234 -0.02529 -0.00011 0.01295 43 4XY 0.02408 0.02076 -0.02918 -0.00003 0.03131 44 4XZ 0.00001 0.00002 -0.00014 0.04408 -0.00012 45 4YZ 0.00001 0.00005 -0.00005 0.02193 -0.00014 46 4 C 1S -0.01234 0.00081 0.00322 0.00002 0.00332 47 2S -0.69826 -0.06105 0.25005 0.00104 0.10914 48 2PX 0.26249 -0.26167 0.29276 0.00034 -0.17868 49 2PY -0.25437 0.14217 -0.19940 -0.00014 0.20259 50 2PZ -0.00007 0.00006 0.00006 -0.03146 0.00006 51 3S 2.78723 0.52360 -0.23621 -0.00258 -0.52075 52 3PX -1.43673 0.77532 -2.03790 -0.00381 1.69024 53 3PY 1.81307 -0.70564 2.08352 0.00184 -3.14651 54 3PZ 0.00040 -0.00007 -0.00032 0.19366 -0.00076 55 4XX -0.12048 0.02246 -0.03103 -0.00004 0.00626 56 4YY 0.01307 -0.03369 0.06930 0.00012 -0.02236 57 4ZZ 0.00618 0.00824 -0.00890 0.00001 0.01873 58 4XY -0.03443 -0.04748 0.01014 0.00000 -0.02499 59 4XZ 0.00001 0.00000 0.00007 -0.02513 0.00004 60 4YZ 0.00001 0.00002 -0.00002 0.00633 -0.00005 61 5 C 1S -0.00433 -0.01714 0.00612 -0.00002 -0.01528 62 2S -0.16965 -0.69526 0.32461 -0.00019 -0.23879 63 2PX -0.24781 -0.06282 0.00771 0.00043 0.38215 64 2PY -0.58258 -0.01038 -0.20621 -0.00041 0.06724 65 2PZ 0.00000 0.00006 -0.00003 -0.00471 -0.00006 66 3S 0.64609 2.83113 -0.44359 0.00446 2.78939 67 3PX 1.52999 0.27504 0.99347 0.00186 -1.28459 68 3PY 3.60105 0.72221 2.43850 0.00463 -2.12863 69 3PZ 0.00004 -0.00009 0.00063 -0.13187 0.00016 70 4XX 0.03277 -0.11481 0.03999 -0.00005 -0.05094 71 4YY -0.06519 -0.00700 0.02101 0.00009 0.05043 72 4ZZ 0.00170 0.02189 -0.00871 -0.00003 -0.02149 73 4XY 0.06548 0.06814 0.01205 0.00009 0.04018 74 4XZ 0.00001 0.00004 0.00001 -0.00747 -0.00001 75 4YZ -0.00002 -0.00003 -0.00003 0.01261 0.00002 76 6 C 1S 0.00800 -0.00722 -0.00251 0.00000 0.01461 77 2S 0.69566 -0.21374 -0.08195 -0.00049 0.14425 78 2PX -0.37721 -0.41972 -0.25921 -0.00097 -0.01573 79 2PY -0.01292 0.23782 0.16932 0.00068 -0.04032 80 2PZ 0.00003 0.00004 0.00003 0.01816 -0.00005 81 3S -1.92708 1.27201 -1.09496 -0.00479 -1.76471 82 3PX 3.17481 2.99606 2.22559 0.00598 -1.72199 83 3PY 0.11954 -0.25705 0.27770 0.00145 1.12905 84 3PZ -0.00026 -0.00037 -0.00134 0.30849 0.00002 85 4XX 0.04062 0.04055 -0.00471 -0.00003 0.03057 86 4YY 0.09397 -0.08265 -0.04290 -0.00020 -0.02365 87 4ZZ -0.02056 0.02493 0.03273 0.00014 -0.00034 88 4XY -0.10045 -0.05741 0.00625 0.00001 0.03720 89 4XZ -0.00002 0.00000 0.00008 -0.02392 0.00002 90 4YZ 0.00001 -0.00003 -0.00013 0.04311 -0.00001 91 7 O 1S -0.00261 -0.01798 -0.01308 -0.00005 -0.02103 92 2S -0.34405 0.22039 0.47482 0.00114 0.04168 93 2PX 0.02531 0.25502 0.08563 -0.00047 -0.01174 94 2PY -0.18266 -0.13416 0.13212 0.00032 -0.22357 95 2PZ -0.00006 0.00016 0.00230 -0.85348 0.00060 96 3S 0.90421 -0.03233 -0.22328 0.00117 1.04012 97 3PX -0.17193 -0.54744 -0.55728 -0.00119 -0.25193 98 3PY 0.35046 0.24405 -0.32667 -0.00130 -0.24846 99 3PZ 0.00012 -0.00023 -0.00321 1.22245 -0.00081 100 4XX -0.11049 0.04300 0.18902 0.00062 0.00542 101 4YY -0.05305 0.02368 0.08243 0.00020 0.07246 102 4ZZ -0.15486 0.06120 0.13936 0.00013 -0.08151 103 4XY 0.00031 0.07125 0.05540 0.00014 0.05187 104 4XZ -0.00001 0.00010 -0.00011 0.05168 -0.00006 105 4YZ 0.00001 -0.00009 -0.00010 0.01804 -0.00008 106 8 N 1S -0.00329 0.01301 -0.00296 -0.00001 0.01705 107 2S 0.04856 -0.44099 0.40552 0.00100 0.37881 108 2PX -0.05494 0.08459 0.29455 0.00128 0.09155 109 2PY -0.01219 -0.12004 0.12928 0.00096 -0.15578 110 2PZ 0.00014 -0.00030 -0.00170 0.28947 -0.00087 111 3S -0.09523 1.10124 -1.17247 -0.00510 -1.99352 112 3PX 0.07257 -0.35492 -0.23037 -0.00038 0.27854 113 3PY -0.21540 0.33333 -0.63107 -0.00479 -0.60155 114 3PZ -0.00040 0.00024 0.00364 -0.82479 0.00222 115 4XX 0.00566 -0.08655 0.04611 -0.00007 0.02833 116 4YY 0.01816 -0.02725 0.17273 0.00039 0.01104 117 4ZZ -0.00932 -0.05846 -0.00545 0.00015 0.14640 118 4XY -0.00714 0.01126 -0.02062 -0.00014 -0.00515 119 4XZ -0.00003 0.00015 0.00007 -0.03959 -0.00004 120 4YZ -0.00009 -0.00009 -0.00036 -0.06639 0.00022 121 9 H 1S 0.08880 -0.45260 -0.34503 -0.00074 -0.17043 122 2S -0.20131 0.54835 1.03285 0.00337 0.57793 123 10 H 1S -0.06218 0.13141 -0.28629 -0.09236 -0.03690 124 2S 0.01126 -0.17098 0.23684 -0.25415 0.10614 125 11 H 1S -0.06197 0.13216 -0.28545 0.09039 -0.03728 126 2S 0.01151 -0.17199 0.23310 0.25438 0.10408 127 12 H 1S -0.01063 -0.02980 -0.06605 0.00019 0.26552 128 2S -0.08494 0.46663 -0.36968 -0.00034 0.31335 129 13 H 1S -0.03083 -0.09613 -0.14549 -0.00063 -0.12855 130 2S -0.36387 0.20997 -0.11024 -0.00010 0.03875 131 14 H 1S -0.05098 -0.15558 -0.00831 -0.00009 -0.13175 132 2S -0.10577 -0.15713 -0.00453 -0.00076 -0.50613 133 15 H 1S 0.06812 -0.16372 -0.15976 -0.00067 -0.28718 134 2S 0.25861 0.41450 0.26395 0.00079 -0.29531 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.04382 1.11799 1.12979 1.14828 1.22297 1 1 C 1S -0.01073 -0.03057 -0.01414 -0.00353 0.00946 2 2S -0.23395 -0.81556 -0.12498 0.25463 0.05526 3 2PX 0.01977 0.30409 0.00443 -0.12996 0.09332 4 2PY -0.32815 0.05650 -0.30222 -0.04883 -0.30432 5 2PZ 0.00015 0.00005 -0.00015 -0.00012 0.00000 6 3S 0.71615 2.87846 2.08503 0.95837 -1.11307 7 3PX -1.61935 -1.32134 -1.05924 -1.91691 -3.22991 8 3PY 2.34566 0.02737 1.29481 0.07251 4.66888 9 3PZ -0.00055 -0.00005 0.00084 0.00090 0.00049 10 4XX -0.02859 -0.04112 -0.01228 0.01806 -0.01664 11 4YY -0.02556 -0.03679 0.00615 0.06061 -0.00745 12 4ZZ -0.00587 0.03917 -0.01718 -0.02603 0.02368 13 4XY -0.07805 0.04115 -0.07469 0.02235 0.03603 14 4XZ -0.00003 0.00004 0.00008 0.00009 0.00038 15 4YZ -0.00004 -0.00005 0.00021 0.00006 -0.00048 16 2 C 1S 0.01181 0.00565 -0.01964 0.02067 -0.01548 17 2S 0.59902 0.02765 -0.67579 0.12912 0.04292 18 2PX 0.02793 0.13708 -0.04528 -0.40957 -0.49350 19 2PY -0.26187 0.10969 0.28361 0.00429 -0.10315 20 2PZ -0.00015 0.00000 0.00008 0.00012 0.00007 21 3S -1.75502 -0.76807 3.51172 -0.74825 3.49983 22 3PX 0.24600 0.21684 0.62727 3.93639 3.79658 23 3PY 2.43082 -0.45463 -1.80711 0.09256 3.52249 24 3PZ 0.00103 -0.00003 -0.00091 -0.00103 -0.00052 25 4XX -0.01802 0.03086 -0.03296 0.02112 0.00787 26 4YY 0.06793 -0.06300 0.01209 0.03081 0.05777 27 4ZZ 0.01041 0.01776 -0.02188 -0.03852 -0.01381 28 4XY -0.02718 0.00952 0.03589 0.00776 0.02298 29 4XZ -0.00012 0.00011 0.00027 0.00029 0.00042 30 4YZ 0.00001 0.00009 -0.00018 -0.00005 0.00054 31 3 C 1S -0.01048 0.02324 0.02556 -0.01352 -0.00981 32 2S -0.36263 0.84132 0.76432 0.16424 -0.03639 33 2PX -0.24071 -0.13971 0.23588 0.05540 -0.12194 34 2PY -0.20312 0.19963 -0.11080 0.21050 0.30275 35 2PZ -0.00004 -0.00002 0.00007 0.00009 0.00003 36 3S 0.96800 -2.13316 -2.82826 2.67389 2.76555 37 3PX 2.36255 1.34248 -1.98326 -0.07951 1.54587 38 3PY 0.53145 -0.09845 0.82235 1.23379 -0.97469 39 3PZ -0.00041 0.00002 0.00030 0.00028 0.00008 40 4XX -0.02360 0.03744 -0.04198 0.02823 0.06788 41 4YY -0.05216 0.07750 0.15466 0.05483 -0.10285 42 4ZZ 0.03004 -0.01640 -0.01481 -0.03447 0.01988 43 4XY 0.06594 -0.00297 -0.03092 0.07669 0.05449 44 4XZ 0.00007 -0.00007 -0.00004 -0.00012 -0.00060 45 4YZ 0.00007 -0.00005 -0.00014 -0.00016 -0.00017 46 4 C 1S -0.02135 -0.02997 -0.00529 -0.01155 0.00065 47 2S -0.77912 -0.70832 -0.34412 -0.58405 0.15743 48 2PX -0.04734 0.16273 -0.21451 -0.17672 -0.06710 49 2PY -0.09689 0.22796 -0.08144 -0.12131 0.05908 50 2PZ 0.00000 0.00001 -0.00003 -0.00003 0.00001 51 3S 2.56095 3.96266 -0.68997 -0.18627 -0.38167 52 3PX 0.61904 -0.61487 0.35687 -0.82983 0.65834 53 3PY -0.39746 -0.88472 0.12533 0.31664 0.13489 54 3PZ 0.00006 -0.00003 -0.00004 0.00001 -0.00012 55 4XX -0.09183 -0.05183 0.00518 -0.07157 0.04353 56 4YY -0.02378 -0.03226 -0.06699 -0.05719 -0.06156 57 4ZZ 0.01704 -0.00779 0.01663 0.04044 0.03419 58 4XY -0.03684 -0.13031 0.03333 0.00217 -0.01567 59 4XZ -0.00001 0.00002 -0.00002 0.00003 0.00031 60 4YZ 0.00004 -0.00004 -0.00004 -0.00008 -0.00046 61 5 C 1S 0.02491 0.00233 -0.01259 0.01749 -0.01639 62 2S 0.66687 0.22157 -0.42580 0.54822 -0.74615 63 2PX -0.06272 0.06439 -0.10896 -0.13606 -0.28623 64 2PY -0.04956 -0.14322 -0.06699 0.13089 0.15983 65 2PZ 0.00001 -0.00002 -0.00003 -0.00001 0.00004 66 3S -2.30554 0.08874 1.05585 -2.22838 0.41419 67 3PX -0.16214 0.62084 0.37082 1.36610 0.62224 68 3PY -0.58368 1.52974 -0.23358 -1.20309 -0.76357 69 3PZ -0.00016 0.00004 0.00008 -0.00003 -0.00014 70 4XX 0.10967 0.02649 0.02133 0.09642 -0.05247 71 4YY -0.00060 0.00919 -0.06445 -0.01987 -0.08223 72 4ZZ -0.01298 -0.00523 -0.00272 0.00523 0.06775 73 4XY -0.00598 0.03068 0.03403 -0.08465 -0.02148 74 4XZ -0.00001 0.00001 -0.00005 -0.00005 0.00021 75 4YZ -0.00001 0.00005 -0.00002 0.00003 0.00047 76 6 C 1S 0.01512 0.02419 0.02781 -0.01315 0.02201 77 2S 0.31747 0.42493 0.84337 -0.67939 0.29577 78 2PX 0.07521 -0.01330 0.03375 -0.02180 -0.10117 79 2PY -0.10644 0.21919 -0.08551 0.17077 0.21739 80 2PZ 0.00001 -0.00003 0.00000 0.00002 -0.00001 81 3S -1.50526 -3.44300 -3.27519 0.21551 -4.10528 82 3PX -2.20175 0.18719 -1.15693 -1.46970 -2.17162 83 3PY 0.44758 -0.25077 0.47567 0.81122 -1.10052 84 3PZ 0.00052 0.00012 -0.00003 -0.00002 0.00038 85 4XX 0.01655 -0.07628 0.02027 -0.03990 -0.09300 86 4YY 0.04274 0.07923 0.09342 -0.09378 0.09528 87 4ZZ -0.01885 0.03190 -0.02283 0.03411 0.03401 88 4XY 0.05486 0.04875 -0.00775 0.00868 -0.02373 89 4XZ -0.00003 -0.00002 0.00005 0.00001 -0.00050 90 4YZ 0.00002 0.00000 0.00004 0.00003 -0.00002 91 7 O 1S -0.00586 0.00642 0.00692 -0.01464 0.00427 92 2S 0.30595 0.06427 0.04303 -0.12050 0.13511 93 2PX 0.36447 -0.25409 0.20735 -0.13395 0.01354 94 2PY 0.17746 -0.04082 0.08904 -0.22932 0.04898 95 2PZ -0.00077 0.00010 0.00015 0.00032 0.00001 96 3S -0.72619 -0.06577 -0.41595 0.86707 -0.23252 97 3PX -0.32303 0.57822 -0.26436 0.07396 0.36081 98 3PY -0.60481 0.02518 -0.25776 0.16492 -0.64107 99 3PZ 0.00106 -0.00013 -0.00030 -0.00055 -0.00011 100 4XX 0.02451 0.05561 0.01574 -0.02390 0.09778 101 4YY 0.05296 -0.01425 -0.01264 -0.01110 -0.05365 102 4ZZ 0.18375 0.02376 0.06816 -0.11598 0.08910 103 4XY 0.02797 -0.00141 -0.06223 -0.00643 -0.01085 104 4XZ 0.00017 -0.00001 -0.00015 -0.00010 0.00010 105 4YZ -0.00004 0.00002 0.00001 -0.00005 -0.00016 106 8 N 1S 0.00234 0.01372 -0.00939 -0.00104 0.02705 107 2S -0.04843 0.06301 -0.10647 -0.19850 0.45640 108 2PX 0.04810 -0.06524 0.19145 0.15098 -0.03327 109 2PY -0.13933 -0.15790 0.25896 -0.03688 -0.10428 110 2PZ 0.00053 0.00014 -0.00061 -0.00035 -0.00007 111 3S 0.58757 -0.32095 -0.68176 -1.15324 -2.52511 112 3PX -0.68411 0.18965 0.48224 0.60393 0.77875 113 3PY 0.27220 0.51056 -0.59375 -0.61647 -0.59974 114 3PZ -0.00143 -0.00016 0.00157 0.00095 0.00007 115 4XX 0.02645 0.02470 -0.04042 -0.08811 -0.01213 116 4YY -0.01704 -0.06654 -0.03628 -0.01229 0.01949 117 4ZZ -0.00349 0.08359 -0.00895 -0.02453 0.18862 118 4XY 0.00360 -0.01648 0.09250 0.04381 -0.06493 119 4XZ 0.00009 0.00006 -0.00030 -0.00032 -0.00010 120 4YZ 0.00003 0.00038 -0.00015 -0.00011 0.00033 121 9 H 1S -0.44260 0.12562 0.07617 0.04772 -0.22253 122 2S 0.71534 -0.37623 0.31073 -0.13697 0.24719 123 10 H 1S 0.11778 0.12223 -0.16723 -0.17124 0.01336 124 2S 0.14467 0.06110 -0.23677 -0.21482 0.01149 125 11 H 1S 0.11795 0.12176 -0.16734 -0.17130 0.01326 126 2S 0.14575 0.06130 -0.23793 -0.21548 0.01136 127 12 H 1S -0.00653 0.12989 0.43792 0.17705 -0.41574 128 2S 0.15427 0.16616 0.70416 0.17652 -0.63642 129 13 H 1S -0.10165 -0.50944 0.09162 -0.17520 0.25598 130 2S -0.14607 -0.84869 0.15315 -0.16164 0.35361 131 14 H 1S 0.13486 0.01570 0.01264 0.62785 0.11751 132 2S 0.32550 -0.02755 -0.04193 0.89996 0.25879 133 15 H 1S -0.12430 0.25530 0.10864 -0.30051 0.47059 134 2S -0.13936 0.53327 0.13145 -0.41286 0.71921 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.24072 1.25148 1.35705 1.36220 1.42150 1 1 C 1S 0.01527 -0.00005 -0.04031 0.00062 0.03158 2 2S 0.25236 -0.00051 -0.87039 0.01298 0.51227 3 2PX -0.21352 0.00030 0.28736 -0.00414 0.11732 4 2PY -0.09828 0.00075 0.00646 -0.00012 -0.32286 5 2PZ 0.00009 0.00796 -0.00103 -0.06634 0.00014 6 3S 0.48230 -0.00102 3.83091 -0.06010 -3.49095 7 3PX 0.93275 0.00346 -2.16277 0.03470 -0.24383 8 3PY 0.16268 -0.00817 -0.74750 0.01121 2.74755 9 3PZ -0.00023 -0.06340 0.00333 0.20805 -0.00056 10 4XX 0.01138 0.00002 -0.03163 0.00061 -0.01030 11 4YY 0.07364 -0.00016 -0.00098 0.00002 0.06433 12 4ZZ -0.00123 -0.00010 0.00797 -0.00024 -0.04815 13 4XY 0.10320 -0.00041 0.02452 -0.00018 0.06795 14 4XZ 0.00043 0.18803 0.00523 0.38150 -0.00410 15 4YZ -0.00099 -0.33837 0.00385 0.27894 0.00019 16 2 C 1S 0.00204 0.00001 0.04136 -0.00055 0.01080 17 2S 0.01783 -0.00036 0.72787 -0.00935 0.14267 18 2PX -0.07197 0.00101 -0.25120 0.00403 -0.12579 19 2PY 0.12198 -0.00010 -0.12384 0.00182 0.12308 20 2PZ 0.00003 -0.00751 0.00018 0.01218 0.00018 21 3S 0.47949 -0.00601 -3.62800 0.04584 -0.61110 22 3PX 0.61226 -0.00805 1.98856 -0.03086 2.77497 23 3PY -1.38932 -0.00202 -0.05871 0.00330 1.94448 24 3PZ -0.00014 0.05687 0.00106 0.08754 0.00062 25 4XX 0.01330 -0.00004 0.01965 -0.00023 -0.03209 26 4YY 0.00094 -0.00008 0.03183 -0.00044 0.07234 27 4ZZ 0.01192 -0.00003 -0.03692 0.00050 -0.02561 28 4XY -0.05050 0.00011 0.02615 -0.00054 -0.04350 29 4XZ 0.00025 0.08663 0.00482 0.30942 0.00327 30 4YZ 0.00101 0.35041 -0.00312 -0.22369 -0.00049 31 3 C 1S -0.00254 0.00002 -0.01579 0.00016 -0.04478 32 2S -0.10463 0.00037 -0.27604 0.00253 -0.75315 33 2PX -0.01264 0.00027 0.29834 -0.00437 0.07531 34 2PY -0.12605 -0.00024 -0.02118 -0.00005 -0.17391 35 2PZ -0.00003 0.00321 0.00054 0.03139 0.00053 36 3S -0.45740 -0.00350 1.30377 -0.01404 4.57639 37 3PX -0.64041 -0.00132 0.28866 -0.00207 0.75114 38 3PY 1.01012 -0.00077 -0.02653 0.00349 3.54680 39 3PZ 0.00020 -0.01975 -0.00090 -0.06069 -0.00065 40 4XX -0.06837 0.00003 -0.02026 0.00024 -0.05078 41 4YY 0.01114 0.00016 0.00415 -0.00010 0.00162 42 4ZZ 0.05071 -0.00015 0.00432 -0.00003 0.01993 43 4XY -0.00669 -0.00007 0.09071 -0.00135 0.01116 44 4XZ -0.00080 -0.30841 -0.00079 -0.03596 -0.00295 45 4YZ -0.00007 -0.00711 -0.00253 -0.15925 -0.00100 46 4 C 1S -0.00641 0.00002 -0.01540 0.00025 0.01830 47 2S -0.25931 0.00055 -0.28287 0.00498 0.49571 48 2PX -0.14705 0.00047 -0.17367 0.00276 0.03237 49 2PY -0.07560 0.00008 -0.04518 0.00101 0.27832 50 2PZ 0.00001 -0.00143 0.00016 0.01343 -0.00042 51 3S -0.12657 0.00018 1.14088 -0.01726 -1.48218 52 3PX 0.40467 -0.00237 2.21653 -0.03393 -1.53923 53 3PY 0.30867 -0.00113 1.43144 -0.02284 -1.45702 54 3PZ -0.00005 0.01212 0.00046 0.03693 -0.00030 55 4XX -0.05258 0.00010 -0.02190 0.00022 -0.06451 56 4YY -0.03893 0.00025 0.01511 0.00000 0.10306 57 4ZZ 0.06390 -0.00030 -0.00223 -0.00005 -0.02462 58 4XY 0.00859 -0.00001 0.07387 -0.00112 -0.00824 59 4XZ 0.00047 0.18044 -0.00093 -0.07028 0.00211 60 4YZ -0.00060 -0.24122 -0.00217 -0.14395 -0.00083 61 5 C 1S -0.00992 0.00005 0.01613 -0.00022 0.01578 62 2S -0.11193 0.00136 0.30134 -0.00389 0.32346 63 2PX 0.01871 0.00037 0.19724 -0.00263 0.01737 64 2PY -0.10246 -0.00002 0.03788 -0.00094 -0.24497 65 2PZ 0.00001 0.00129 0.00005 0.00369 0.00006 66 3S 0.99170 -0.00282 -1.25033 0.01781 -1.41373 67 3PX 0.18020 -0.00134 -2.35776 0.03172 -1.72929 68 3PY 0.48843 -0.00016 0.80932 -0.01005 0.49431 69 3PZ -0.00008 -0.03158 0.00104 0.04774 0.00090 70 4XX -0.02914 0.00018 0.02342 -0.00047 -0.05980 71 4YY -0.02126 0.00015 0.00673 0.00006 0.09436 72 4ZZ 0.04461 -0.00023 -0.02148 0.00030 -0.02674 73 4XY 0.06800 -0.00013 0.06587 -0.00093 -0.04745 74 4XZ 0.00035 0.14079 -0.00130 -0.08726 0.00083 75 4YZ 0.00064 0.27735 0.00208 0.14540 -0.00014 76 6 C 1S -0.00227 -0.00004 0.01686 -0.00029 -0.02988 77 2S -0.00024 -0.00051 0.40075 -0.00671 -0.74445 78 2PX -0.27253 0.00093 -0.19329 0.00275 -0.02225 79 2PY -0.20750 0.00014 -0.08746 0.00144 0.28535 80 2PZ -0.00002 0.00130 0.00092 0.06681 -0.00108 81 3S -0.01366 0.00753 -1.48582 0.02646 1.95803 82 3PX 1.20767 0.00073 -0.54696 0.01017 -0.41342 83 3PY 0.63132 0.00005 0.33633 -0.00880 -3.73080 84 3PZ 0.00008 0.04214 -0.00156 -0.11464 -0.00010 85 4XX -0.00016 0.00011 0.00422 -0.00015 -0.09060 86 4YY -0.07014 0.00003 0.03816 -0.00053 0.06935 87 4ZZ 0.04928 -0.00014 -0.02819 0.00045 0.00047 88 4XY 0.00091 0.00003 0.08464 -0.00121 -0.01191 89 4XZ -0.00079 -0.33224 -0.00174 -0.13207 0.00249 90 4YZ -0.00007 -0.02869 0.00272 0.19897 -0.00328 91 7 O 1S -0.00027 -0.00001 0.00146 -0.00002 -0.00820 92 2S 0.07220 -0.00054 0.21741 -0.00339 -0.23978 93 2PX -0.61366 0.00172 -0.16875 0.00241 0.06008 94 2PY 0.39030 -0.00096 -0.20204 0.00320 0.06642 95 2PZ 0.00035 -0.02247 0.00029 0.01163 0.00011 96 3S -0.30009 0.00136 0.00005 -0.00008 0.42630 97 3PX 1.54647 -0.00508 0.31075 -0.00407 0.17834 98 3PY -0.67670 0.00262 0.31130 -0.00489 -0.43591 99 3PZ -0.00078 0.05145 -0.00295 -0.20058 0.00083 100 4XX 0.07689 -0.00037 0.09924 -0.00172 -0.04104 101 4YY -0.14438 0.00044 0.07713 -0.00128 -0.12974 102 4ZZ 0.11761 -0.00051 -0.04651 0.00097 -0.00919 103 4XY 0.05902 -0.00020 0.00876 0.00000 0.01887 104 4XZ 0.00037 0.07672 -0.00423 -0.30636 0.00200 105 4YZ -0.00030 -0.05908 -0.00224 -0.16716 0.00195 106 8 N 1S 0.02592 -0.00012 -0.02912 0.00037 -0.01875 107 2S 0.22239 -0.00139 -0.61545 0.00782 -0.45417 108 2PX -0.04550 0.00023 0.13456 -0.00182 0.14163 109 2PY -0.01380 0.00054 -0.11086 0.00148 -0.04961 110 2PZ 0.00028 0.08114 0.00008 0.00892 -0.00075 111 3S -1.17874 0.00756 1.03853 -0.01046 0.23662 112 3PX 0.58430 -0.00285 -0.29465 0.00215 -0.00872 113 3PY 0.13929 -0.00033 -0.00950 0.00043 -0.48596 114 3PZ -0.00062 -0.20140 -0.00460 -0.32768 -0.00089 115 4XX 0.06048 -0.00010 -0.09579 0.00108 -0.09954 116 4YY -0.03530 0.00011 -0.02478 -0.00017 0.01144 117 4ZZ 0.11448 -0.00072 -0.15180 0.00258 -0.09499 118 4XY -0.01132 0.00018 0.08633 -0.00146 0.03283 119 4XZ 0.00024 0.04842 -0.00510 -0.32024 -0.00404 120 4YZ 0.00042 0.03904 -0.00198 -0.11798 -0.00107 121 9 H 1S -0.34176 0.00127 0.13425 -0.00231 -0.17090 122 2S -0.80104 0.00203 -0.19253 0.00235 -0.19816 123 10 H 1S 0.06832 -0.00575 -0.15570 -0.12531 -0.17558 124 2S 0.02983 -0.13212 -0.12934 -0.05433 -0.17101 125 11 H 1S 0.06815 0.00509 -0.15189 0.12985 -0.17342 126 2S 0.03041 0.13144 -0.12765 0.05814 -0.17145 127 12 H 1S 0.27235 0.00000 -0.14560 0.00238 0.46618 128 2S 0.47010 0.00004 -0.14473 0.00270 0.89975 129 13 H 1S 0.14901 -0.00082 0.55123 -0.00846 -0.34269 130 2S 0.25773 -0.00127 0.89900 -0.01394 -0.63194 131 14 H 1S -0.03000 -0.00010 -0.51941 0.00689 -0.31109 132 2S -0.06735 -0.00023 -0.85054 0.01128 -0.56009 133 15 H 1S -0.15524 -0.00037 0.05315 -0.00023 0.63082 134 2S -0.16110 -0.00080 0.00814 0.00093 1.13771 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.42963 1.45333 1.48821 1.50537 1.53708 1 1 C 1S 0.00028 0.00000 -0.00001 -0.00001 0.01533 2 2S 0.00464 -0.00010 -0.00024 -0.00021 0.12814 3 2PX 0.00144 0.00012 -0.00003 -0.00005 0.08919 4 2PY -0.00354 -0.00022 0.00024 0.00018 -0.09802 5 2PZ -0.01170 0.03209 0.00498 0.00075 -0.00004 6 3S -0.03070 0.00147 -0.00007 0.00060 -2.00682 7 3PX -0.00560 -0.00081 -0.00007 -0.00004 -1.11637 8 3PY 0.02802 0.00178 -0.00079 -0.00045 3.26009 9 3PZ 0.06870 0.02563 -0.10603 0.11227 0.00066 10 4XX -0.00011 0.00002 0.00011 0.00003 0.07534 11 4YY 0.00073 0.00004 -0.00004 -0.00001 0.05016 12 4ZZ -0.00058 -0.00003 -0.00009 -0.00004 -0.16316 13 4XY 0.00073 0.00011 -0.00004 -0.00006 0.05276 14 4XZ 0.35929 0.07311 0.21172 -0.00293 0.00000 15 4YZ -0.07376 0.24316 -0.14068 -0.12222 -0.00012 16 2 C 1S 0.00014 0.00001 -0.00001 -0.00002 -0.03142 17 2S 0.00168 0.00008 -0.00011 -0.00029 -0.60267 18 2PX -0.00203 -0.00020 0.00033 0.00025 0.22398 19 2PY 0.00137 -0.00003 -0.00020 -0.00021 -0.29443 20 2PZ -0.01378 0.04600 0.01629 0.00751 0.00001 21 3S -0.00684 -0.00004 -0.00048 0.00117 2.52382 22 3PX 0.03609 0.00185 -0.00390 -0.00378 -3.38003 23 3PY 0.01732 0.00038 0.00154 0.00083 4.18092 24 3PZ -0.14101 -0.09665 -0.03341 -0.13670 -0.00023 25 4XX -0.00035 -0.00005 0.00003 -0.00001 -0.08218 26 4YY 0.00081 0.00004 -0.00003 -0.00001 0.07406 27 4ZZ -0.00028 0.00001 -0.00003 -0.00002 -0.03377 28 4XY -0.00036 0.00002 0.00000 0.00002 0.06083 29 4XZ -0.34109 -0.15119 0.23853 0.09240 -0.00051 30 4YZ 0.07679 -0.23352 0.19061 -0.07785 -0.00011 31 3 C 1S -0.00048 -0.00001 0.00001 0.00003 0.00607 32 2S -0.00786 -0.00019 0.00028 0.00051 0.23115 33 2PX 0.00112 0.00006 -0.00008 -0.00008 -0.06751 34 2PY -0.00176 -0.00003 0.00010 0.00011 0.06606 35 2PZ -0.04310 -0.11047 0.05703 0.11217 -0.00010 36 3S 0.04967 0.00122 -0.00146 -0.00325 -0.90726 37 3PX 0.00635 0.00020 0.00058 0.00026 1.31940 38 3PY 0.03908 0.00108 -0.00263 -0.00333 -2.32959 39 3PZ 0.09967 -0.01397 0.07185 -0.01908 0.00000 40 4XX -0.00056 -0.00003 0.00006 0.00011 0.08085 41 4YY 0.00004 -0.00006 0.00002 0.00003 -0.01822 42 4ZZ 0.00022 0.00008 -0.00008 -0.00014 -0.09845 43 4XY 0.00024 0.00006 -0.00005 -0.00009 -0.05092 44 4XZ 0.30617 -0.01549 -0.11780 0.29886 0.00016 45 4YZ 0.08867 0.43082 -0.07513 -0.39377 0.00040 46 4 C 1S 0.00017 0.00000 0.00001 -0.00001 0.00670 47 2S 0.00460 -0.00007 0.00019 -0.00017 0.21877 48 2PX -0.00005 -0.00011 0.00018 0.00010 0.18874 49 2PY 0.00290 0.00003 -0.00014 -0.00021 -0.09025 50 2PZ 0.04031 -0.05941 -0.13470 0.08360 0.00004 51 3S -0.01553 -0.00022 -0.00002 0.00110 0.15748 52 3PX -0.01408 0.00052 -0.00043 0.00072 -0.28610 53 3PY -0.01330 0.00000 -0.00026 0.00046 -0.77853 54 3PZ 0.02524 0.05807 -0.01652 0.02480 -0.00009 55 4XX -0.00077 0.00000 0.00013 0.00006 0.11813 56 4YY 0.00101 -0.00002 -0.00010 -0.00006 0.00350 57 4ZZ -0.00012 0.00001 -0.00004 0.00000 -0.13450 58 4XY 0.00002 -0.00001 0.00000 0.00001 -0.02676 59 4XZ -0.21483 0.38265 0.21915 -0.35609 -0.00012 60 4YZ 0.12069 0.09098 0.51375 0.06339 -0.00020 61 5 C 1S 0.00018 0.00000 -0.00003 -0.00002 -0.01935 62 2S 0.00368 0.00009 -0.00046 -0.00037 -0.42996 63 2PX 0.00025 0.00003 -0.00003 -0.00005 -0.08041 64 2PY -0.00248 -0.00003 0.00013 0.00017 0.08224 65 2PZ -0.01554 -0.07831 -0.09128 -0.12053 0.00013 66 3S -0.01698 -0.00066 0.00279 0.00161 1.67307 67 3PX -0.02022 -0.00090 0.00213 0.00169 1.44562 68 3PY 0.00568 -0.00006 -0.00056 -0.00064 -1.02500 69 3PZ -0.08154 0.03142 -0.01029 -0.02525 -0.00026 70 4XX -0.00062 0.00006 0.00008 0.00014 0.09552 71 4YY 0.00094 0.00000 0.00007 -0.00004 -0.00012 72 4ZZ -0.00022 -0.00005 -0.00017 -0.00011 -0.11817 73 4XY -0.00046 -0.00001 -0.00006 0.00001 -0.01730 74 4XZ -0.05277 0.43486 0.17172 0.43625 -0.00040 75 4YZ -0.02256 0.02976 -0.50386 -0.01941 0.00026 76 6 C 1S -0.00030 0.00000 0.00003 0.00003 0.02558 77 2S -0.00752 0.00004 0.00054 0.00054 0.41756 78 2PX -0.00044 -0.00010 0.00013 0.00007 0.12613 79 2PY 0.00301 0.00001 -0.00014 -0.00019 -0.04833 80 2PZ 0.09327 -0.05095 0.07457 -0.09870 0.00002 81 3S 0.01852 -0.00087 -0.00221 -0.00192 -2.76246 82 3PX -0.00565 -0.00100 0.00042 -0.00004 -1.29763 83 3PY -0.03940 -0.00071 0.00280 0.00280 1.39667 84 3PZ 0.02108 -0.07157 0.08892 0.04241 0.00010 85 4XX -0.00105 -0.00007 0.00006 0.00004 0.02900 86 4YY 0.00072 0.00004 0.00002 0.00003 0.13836 87 4ZZ 0.00013 0.00002 -0.00007 -0.00007 -0.16729 88 4XY -0.00001 0.00001 0.00000 -0.00002 -0.00016 89 4XZ -0.23172 -0.14056 0.01088 -0.23754 -0.00001 90 4YZ 0.28265 -0.27663 0.15204 -0.42260 0.00027 91 7 O 1S -0.00006 0.00002 -0.00002 -0.00001 -0.02396 92 2S -0.00176 0.00049 -0.00035 -0.00011 -0.32799 93 2PX 0.00052 -0.00023 0.00001 -0.00008 -0.13844 94 2PY 0.00023 -0.00012 0.00015 0.00008 0.15282 95 2PZ -0.00025 -0.03849 -0.02207 0.00851 0.00024 96 3S 0.00323 -0.00128 0.00098 0.00040 0.84841 97 3PX 0.00193 0.00088 -0.00014 0.00013 0.77362 98 3PY -0.00363 0.00017 -0.00033 -0.00019 -0.80238 99 3PZ -0.09375 -0.01246 0.02945 -0.02205 -0.00075 100 4XX -0.00009 0.00017 -0.00012 0.00000 0.04569 101 4YY -0.00114 0.00003 -0.00010 -0.00006 -0.30024 102 4ZZ -0.00010 0.00014 -0.00005 -0.00005 -0.04303 103 4XY 0.00009 0.00006 -0.00003 0.00000 0.05576 104 4XZ -0.13857 -0.20123 0.01632 0.04599 0.00028 105 4YZ -0.19284 -0.05431 -0.09591 -0.01769 -0.00054 106 8 N 1S -0.00013 0.00000 -0.00006 -0.00003 -0.08713 107 2S -0.00407 -0.00026 -0.00054 -0.00021 -1.13762 108 2PX 0.00158 0.00002 -0.00001 -0.00006 0.01558 109 2PY -0.00054 -0.00015 0.00004 -0.00004 -0.14960 110 2PZ 0.05847 -0.03027 0.00156 -0.01051 0.00010 111 3S -0.00275 -0.00025 0.00344 0.00217 4.55896 112 3PX 0.00203 0.00031 -0.00134 -0.00086 -1.42646 113 3PY -0.00562 0.00016 0.00015 0.00053 0.32253 114 3PZ 0.18813 0.16033 -0.12284 0.00736 0.00092 115 4XX -0.00078 -0.00007 -0.00011 -0.00006 -0.22152 116 4YY 0.00072 0.00019 -0.00027 -0.00012 0.08659 117 4ZZ -0.00152 -0.00020 0.00011 0.00006 -0.32842 118 4XY 0.00059 0.00008 -0.00005 -0.00002 0.11097 119 4XZ 0.40256 0.03151 -0.13136 -0.07273 -0.00005 120 4YZ 0.09201 0.00494 -0.00591 -0.02289 -0.00061 121 9 H 1S -0.00144 -0.00001 -0.00005 -0.00003 -0.22117 122 2S -0.00185 -0.00037 -0.00006 -0.00016 -0.70489 123 10 H 1S 0.12255 0.04947 -0.05638 -0.01339 -0.25895 124 2S -0.00299 0.03536 -0.04556 -0.00100 -0.05529 125 11 H 1S -0.12643 -0.04955 0.05621 0.01341 -0.25953 126 2S -0.00080 -0.03553 0.04562 0.00133 -0.05527 127 12 H 1S 0.00520 0.00019 -0.00052 -0.00049 -0.41033 128 2S 0.01005 0.00030 -0.00088 -0.00098 -0.80721 129 13 H 1S -0.00292 0.00013 -0.00012 0.00008 -0.18686 130 2S -0.00556 0.00021 -0.00020 0.00020 -0.30098 131 14 H 1S -0.00361 -0.00013 0.00025 0.00028 0.18934 132 2S -0.00648 -0.00027 0.00051 0.00052 0.42073 133 15 H 1S 0.00683 0.00017 -0.00046 -0.00049 -0.26391 134 2S 0.01226 0.00029 -0.00082 -0.00090 -0.38242 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.69418 1.73967 1.77418 1.79191 1.81555 1 1 C 1S -0.00116 0.00002 -0.01646 0.01061 -0.04565 2 2S 0.00042 0.00058 -0.17761 0.03688 -0.77865 3 2PX 0.13014 0.00016 0.12898 -0.07958 -0.04392 4 2PY 0.01414 -0.00021 -0.25860 0.16426 0.02187 5 2PZ 0.00001 0.00039 -0.00004 -0.00001 0.00001 6 3S -2.71014 -0.00671 2.44603 -1.68487 5.61155 7 3PX -2.76973 -0.00326 -0.25124 1.06815 -1.72690 8 3PY -0.52273 0.00270 0.87611 -1.18900 -0.34484 9 3PZ 0.00074 -0.19556 0.00017 -0.00061 -0.00020 10 4XX 0.11429 0.00032 0.25295 -0.20584 0.09646 11 4YY -0.09093 -0.00017 -0.19195 0.28591 0.17596 12 4ZZ -0.08663 -0.00032 -0.08280 -0.16089 -0.28269 13 4XY -0.02773 0.00038 -0.21514 -0.18553 -0.03784 14 4XZ 0.00003 -0.02295 -0.00005 0.00004 -0.00010 15 4YZ 0.00004 0.10025 -0.00010 0.00033 0.00031 16 2 C 1S -0.02007 -0.00004 -0.00754 -0.01450 0.03170 17 2S -0.33242 -0.00087 -0.04400 -0.33503 0.40323 18 2PX -0.14437 -0.00025 0.11945 0.02115 -0.17884 19 2PY 0.10962 0.00001 0.29401 -0.10871 -0.03213 20 2PZ 0.00007 -0.02930 0.00000 0.00004 0.00002 21 3S 2.26300 0.00462 0.55456 1.63858 -4.68289 22 3PX 1.34811 0.00106 -0.49325 -0.33783 3.85442 23 3PY 0.52483 0.00449 -1.68892 -1.04489 -0.46295 24 3PZ -0.00085 0.31234 -0.00004 0.00077 0.00025 25 4XX 0.25111 0.00050 0.12819 -0.18849 0.11209 26 4YY -0.08792 -0.00017 -0.10044 0.33528 0.09674 27 4ZZ -0.17814 -0.00034 -0.07274 -0.18017 -0.36586 28 4XY -0.05789 -0.00016 0.37947 0.21133 -0.23713 29 4XZ -0.00026 0.02862 0.00002 0.00024 0.00009 30 4YZ -0.00027 0.20876 -0.00006 0.00004 0.00012 31 3 C 1S 0.01637 0.00000 0.00356 0.01701 -0.05895 32 2S 0.38174 0.00036 -0.17105 -0.01619 -0.85138 33 2PX 0.12531 0.00016 -0.26739 0.01723 0.06026 34 2PY 0.06993 0.00005 -0.11120 -0.04355 -0.09930 35 2PZ -0.00013 0.04696 0.00003 0.00004 0.00000 36 3S -1.62110 -0.00064 -0.47667 -2.37442 6.98612 37 3PX 0.49561 0.00198 -0.68509 -0.52231 -0.12254 38 3PY -1.76674 -0.00262 0.56204 -0.69244 3.98653 39 3PZ 0.00021 -0.12056 0.00002 -0.00035 0.00007 40 4XX 0.00677 -0.00006 0.09063 0.29170 0.00505 41 4YY 0.17032 0.00034 -0.00807 -0.19963 0.19965 42 4ZZ -0.22050 -0.00038 -0.14148 -0.21274 -0.16282 43 4XY 0.07050 0.00012 0.25771 -0.10587 -0.07940 44 4XZ 0.00026 -0.07538 -0.00008 -0.00037 -0.00003 45 4YZ 0.00048 -0.13522 -0.00012 -0.00038 -0.00004 46 4 C 1S -0.03524 -0.00005 0.00490 -0.02262 0.03793 47 2S -0.49629 -0.00039 -0.07880 -0.61652 0.66062 48 2PX -0.01949 0.00011 0.01683 -0.22422 0.02737 49 2PY -0.06166 -0.00012 -0.13450 0.11565 -0.00591 50 2PZ 0.00003 -0.00711 -0.00003 -0.00002 0.00000 51 3S 3.35390 0.00416 -0.99965 2.62380 -6.09150 52 3PX 1.87676 0.00194 -0.50566 1.57327 -3.46913 53 3PY 1.39077 0.00107 -0.02009 1.11686 -2.44484 54 3PZ -0.00006 0.01642 0.00004 0.00006 0.00006 55 4XX 0.03039 0.00006 -0.16484 0.13684 0.09649 56 4YY 0.09579 0.00019 0.23709 -0.01041 0.03027 57 4ZZ -0.14565 -0.00031 -0.11199 -0.17052 -0.24322 58 4XY 0.03889 0.00009 0.02564 -0.18321 -0.00553 59 4XZ 0.00003 -0.03507 0.00003 0.00005 -0.00002 60 4YZ -0.00005 0.04204 0.00005 -0.00003 -0.00007 61 5 C 1S 0.01747 0.00000 -0.00938 0.02102 -0.05144 62 2S 0.37020 0.00026 -0.26886 0.21946 -0.86258 63 2PX 0.11606 0.00009 -0.00203 -0.02397 -0.16228 64 2PY 0.09138 0.00014 0.14642 -0.06752 -0.08875 65 2PZ 0.00004 -0.02804 0.00000 0.00001 0.00002 66 3S -2.26184 -0.00216 0.78136 -2.54910 5.73389 67 3PX -1.85397 -0.00192 0.54478 -1.75957 3.47821 68 3PY 1.03889 0.00088 -0.53221 1.17604 -1.68229 69 3PZ 0.00024 0.02381 -0.00007 0.00026 -0.00050 70 4XX 0.05598 0.00014 -0.14093 0.11466 0.04919 71 4YY 0.07581 0.00014 0.22448 0.02789 0.07107 72 4ZZ -0.19927 -0.00041 -0.09892 -0.22749 -0.12853 73 4XY -0.01203 -0.00011 -0.12260 0.18690 0.05357 74 4XZ -0.00006 0.05242 0.00000 0.00004 0.00004 75 4YZ 0.00016 -0.03396 0.00000 -0.00012 0.00006 76 6 C 1S -0.01681 -0.00003 0.01461 -0.02664 0.02865 77 2S -0.40414 -0.00053 0.05966 -0.56381 0.42819 78 2PX -0.18735 -0.00015 -0.21798 0.01632 0.00884 79 2PY 0.08514 0.00010 0.01376 0.08177 0.01653 80 2PZ -0.00006 0.02792 0.00006 -0.00002 -0.00004 81 3S 0.92677 0.00091 -1.45879 3.25079 -5.27755 82 3PX 0.25505 -0.00013 -0.38472 0.72782 -0.71841 83 3PY -0.22184 -0.00047 0.33296 -1.57246 2.58480 84 3PZ -0.00004 -0.01604 0.00001 -0.00003 0.00036 85 4XX 0.04777 -0.00002 0.14549 0.13395 0.14146 86 4YY 0.08614 0.00037 -0.05772 -0.04299 -0.05939 87 4ZZ -0.15193 -0.00033 -0.14719 -0.12842 -0.22886 88 4XY 0.00256 -0.00003 -0.24831 0.19289 0.05447 89 4XZ 0.00006 -0.07792 -0.00011 0.00016 0.00014 90 4YZ -0.00010 0.03909 0.00009 -0.00011 -0.00009 91 7 O 1S -0.07607 -0.00008 0.01059 -0.02511 0.02165 92 2S -1.16064 -0.00133 0.33799 -0.15906 0.44396 93 2PX 0.11837 0.00015 -0.14834 -0.03859 -0.05515 94 2PY 0.20859 0.00040 0.02407 -0.09582 -0.01219 95 2PZ -0.00001 -0.02406 0.00006 -0.00007 -0.00005 96 3S 4.03066 0.00431 -1.04572 0.69599 -1.17964 97 3PX -0.81441 -0.00025 0.54001 -0.25043 0.44346 98 3PY -1.10371 -0.00171 -0.00335 0.04957 0.24429 99 3PZ -0.00005 0.09835 -0.00016 0.00018 0.00005 100 4XX -0.52570 -0.00084 -0.00283 0.04206 0.14236 101 4YY -0.20130 -0.00087 0.22415 -0.17108 0.30984 102 4ZZ -0.08787 0.00074 -0.04725 -0.01747 -0.19677 103 4XY 0.02800 0.00074 0.04478 -0.09191 -0.02040 104 4XZ 0.00084 -0.57115 -0.00002 -0.00028 -0.00009 105 4YZ -0.00118 0.73824 0.00012 0.00007 -0.00011 106 8 N 1S 0.00614 -0.00003 0.00065 0.01940 0.01850 107 2S 0.00670 -0.00106 0.12522 0.54325 0.05863 108 2PX 0.11694 0.00032 -0.09353 -0.18114 0.13082 109 2PY -0.02817 -0.00027 -0.04302 0.05705 0.02639 110 2PZ 0.00000 0.00262 -0.00001 0.00007 0.00003 111 3S -0.83316 0.00181 -0.32577 -1.41099 -1.28232 112 3PX 0.44211 -0.00032 0.25474 0.56889 0.32614 113 3PY -0.29940 -0.00060 0.42634 0.05499 -0.42476 114 3PZ 0.00038 -0.10595 -0.00003 -0.00086 -0.00060 115 4XX 0.08418 0.00006 -0.14770 -0.06304 0.23848 116 4YY -0.32572 -0.00023 0.31618 0.21837 -0.34764 117 4ZZ 0.18441 -0.00015 -0.14836 -0.00650 0.11181 118 4XY -0.21807 -0.00025 -0.14176 -0.00268 -0.04074 119 4XZ 0.00018 0.16534 -0.00026 0.00021 0.00050 120 4YZ 0.00097 0.07543 -0.00061 -0.00017 0.00102 121 9 H 1S -0.27863 -0.00048 0.06586 -0.10559 -0.09095 122 2S 0.06397 -0.00037 -0.12282 -0.02070 0.17184 123 10 H 1S -0.05206 -0.04628 0.05477 0.12539 0.02852 124 2S -0.12823 0.01882 0.03687 0.08644 -0.10639 125 11 H 1S -0.05244 0.04539 0.05482 0.12592 0.02899 126 2S -0.12792 -0.01942 0.03666 0.08639 -0.10611 127 12 H 1S -0.36809 -0.00073 0.19949 0.22573 0.06757 128 2S -0.50670 -0.00091 0.22170 -0.09985 0.84613 129 13 H 1S 0.16522 0.00001 0.00621 0.24042 -0.40374 130 2S 0.52609 0.00040 -0.10203 0.42098 -1.01177 131 14 H 1S -0.29080 -0.00040 0.08410 -0.17595 0.30583 132 2S -0.61842 -0.00066 0.16135 -0.55283 0.83266 133 15 H 1S -0.11950 -0.00038 0.06730 0.14841 -0.03214 134 2S -0.04995 -0.00003 -0.03814 0.29548 -0.52633 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.87268 1.87410 1.91770 1.93560 1.95590 1 1 C 1S -0.00033 0.01869 0.03174 -0.00771 -0.00941 2 2S 0.00429 -0.18865 0.30686 0.00225 0.03208 3 2PX -0.00301 0.15438 -0.07547 -0.08703 0.02329 4 2PY -0.00163 0.07463 0.05067 0.05411 -0.14283 5 2PZ -0.04874 -0.00102 0.00008 0.00000 -0.00010 6 3S 0.01805 -1.24615 -5.33539 1.13111 1.12259 7 3PX 0.05901 -2.78473 4.25411 -1.64843 -1.53832 8 3PY -0.01737 1.06451 3.81039 -0.99808 1.96982 9 3PZ -0.69969 -0.01388 -0.00011 0.00006 -0.00025 10 4XX 0.00055 -0.01506 0.29587 -0.10231 0.24412 11 4YY 0.00103 -0.05781 -0.05630 -0.08128 -0.24898 12 4ZZ -0.00264 0.11713 -0.42496 0.21958 0.04705 13 4XY 0.00787 -0.37242 0.14708 -0.26513 -0.05006 14 4XZ 0.04002 0.00083 -0.00018 0.00006 0.00001 15 4YZ 0.33235 0.00693 -0.00023 0.00018 0.00014 16 2 C 1S -0.00043 0.01885 -0.04767 0.01578 -0.00746 17 2S -0.00690 0.30209 -0.32977 0.57564 0.28614 18 2PX -0.00098 0.05515 0.09579 -0.13845 -0.13851 19 2PY 0.00271 -0.13731 0.02750 -0.04830 0.18607 20 2PZ 0.06214 0.00124 -0.00006 0.00003 0.00008 21 3S 0.03329 -1.30450 6.09467 -2.67643 0.87334 22 3PX -0.02747 1.18053 -4.33006 2.04723 0.32187 23 3PY -0.06181 3.26771 2.52492 -0.08417 0.13845 24 3PZ 0.82908 0.01668 -0.00013 0.00009 0.00032 25 4XX 0.00566 -0.27993 -0.21577 -0.20090 0.02908 26 4YY -0.00179 0.08498 0.13905 0.02219 -0.11385 27 4ZZ -0.00482 0.24658 0.15848 0.17312 0.17102 28 4XY -0.00081 0.03740 -0.07275 0.18782 0.05020 29 4XZ 0.04658 0.00086 0.00011 0.00004 -0.00033 30 4YZ 0.15099 0.00330 -0.00010 0.00001 0.00026 31 3 C 1S 0.00019 -0.00769 0.03652 -0.01950 0.00937 32 2S 0.00178 -0.02482 0.79187 -0.24975 -0.18492 33 2PX -0.00207 0.09748 -0.01496 -0.14292 0.16061 34 2PY -0.00284 0.15596 0.15511 -0.06719 -0.13793 35 2PZ 0.04440 0.00091 -0.00001 0.00002 0.00001 36 3S -0.06011 2.67248 -6.33123 2.69614 0.34098 37 3PX -0.03083 1.61116 0.84251 0.50804 -0.39626 38 3PY -0.00955 0.24550 -4.03107 1.53951 0.26543 39 3PZ -0.36690 -0.00739 -0.00002 -0.00006 -0.00018 40 4XX -0.00077 0.02448 0.01877 -0.11083 -0.02893 41 4YY 0.00316 -0.15934 -0.17366 0.18437 -0.01503 42 4ZZ -0.00375 0.20102 0.09018 -0.04913 -0.00107 43 4XY -0.00079 0.05516 -0.10712 -0.11181 -0.24294 44 4XZ -0.29416 -0.00580 0.00021 -0.00007 -0.00037 45 4YZ -0.37226 -0.00735 0.00029 -0.00009 -0.00034 46 4 C 1S -0.00043 0.01942 -0.03871 0.00293 0.00747 47 2S -0.00423 0.18772 -0.68366 0.17741 0.18565 48 2PX -0.00253 0.13334 -0.08943 -0.16735 0.02445 49 2PY 0.00167 -0.09093 -0.03251 0.04367 0.11950 50 2PZ -0.02782 -0.00056 0.00003 0.00001 -0.00003 51 3S 0.02424 -0.88194 6.04011 -1.45556 -1.01744 52 3PX 0.01498 -0.57036 3.31355 -1.11194 -0.16876 53 3PY 0.02021 -0.89814 1.73008 -1.19097 -0.47702 54 3PZ 0.05364 0.00101 -0.00010 0.00000 -0.00005 55 4XX 0.00183 -0.11040 0.04665 0.33682 0.27031 56 4YY -0.00121 0.07192 -0.02981 -0.07136 -0.35934 57 4ZZ -0.00019 0.02344 0.02486 -0.25533 0.09718 58 4XY 0.00247 -0.10875 0.07890 0.43616 -0.26751 59 4XZ 0.01850 0.00025 -0.00004 0.00001 -0.00009 60 4YZ -0.16577 -0.00334 0.00018 -0.00007 -0.00020 61 5 C 1S 0.00013 -0.00394 0.03037 -0.02562 -0.00695 62 2S 0.00674 -0.28960 0.65453 -0.24396 -0.00757 63 2PX 0.00058 -0.02109 0.03578 -0.14990 0.02146 64 2PY 0.00045 -0.01190 0.00068 -0.07346 -0.15776 65 2PZ 0.02889 0.00059 -0.00003 0.00001 0.00000 66 3S -0.03784 1.52951 -6.23716 2.78831 0.28600 67 3PX -0.02419 0.98982 -3.68698 1.03798 0.54405 68 3PY 0.01570 -0.74275 1.02219 -0.03743 -0.39484 69 3PZ -0.02120 -0.00061 0.00041 -0.00008 -0.00005 70 4XX 0.00406 -0.21276 0.03645 0.44438 0.13894 71 4YY -0.00326 0.16863 0.04413 -0.15839 -0.20046 72 4ZZ -0.00099 0.05345 -0.13228 -0.21404 0.10373 73 4XY -0.00251 0.09998 -0.15416 -0.32458 0.37065 74 4XZ 0.08885 0.00184 -0.00013 -0.00001 0.00012 75 4YZ -0.13158 -0.00261 0.00013 0.00002 -0.00027 76 6 C 1S -0.00049 0.02157 -0.04900 0.01085 0.02157 77 2S 0.00005 -0.01976 -0.77787 0.16139 -0.21419 78 2PX 0.00261 -0.13331 -0.08114 -0.23931 -0.00618 79 2PY -0.00013 0.00388 0.14701 0.03790 0.25168 80 2PZ -0.05243 -0.00105 0.00004 0.00002 0.00000 81 3S 0.05600 -2.47012 6.45896 -2.24019 -1.95020 82 3PX 0.01099 -0.57063 -0.27005 0.50613 -1.30848 83 3PY -0.02014 0.78902 -4.49982 1.42344 0.13079 84 3PZ 0.28888 0.00601 -0.00033 0.00003 0.00038 85 4XX -0.00517 0.25224 -0.03926 -0.10472 -0.00932 86 4YY 0.00650 -0.30855 0.28457 0.14778 0.09191 87 4ZZ -0.00045 0.02186 -0.19670 -0.07699 -0.16873 88 4XY -0.00009 -0.02024 -0.22393 0.01074 0.11334 89 4XZ 0.35270 0.00712 -0.00035 0.00008 0.00029 90 4YZ -0.24018 -0.00491 0.00024 -0.00001 -0.00018 91 7 O 1S 0.00079 -0.03694 0.05976 -0.02706 -0.00038 92 2S 0.00702 -0.34172 0.60154 -0.10083 0.01710 93 2PX 0.00317 -0.15037 0.05532 -0.15808 -0.07339 94 2PY -0.00011 0.01169 0.16379 -0.06042 0.12200 95 2PZ -0.10793 -0.00219 0.00007 0.00000 -0.00006 96 3S -0.03677 1.74496 -3.17469 1.06712 -0.08355 97 3PX 0.00293 -0.12444 0.77212 -0.09642 0.36478 98 3PY 0.01282 -0.63832 0.18873 -0.19230 -0.40121 99 3PZ 0.25000 0.00514 -0.00039 0.00008 0.00013 100 4XX 0.00714 -0.33052 0.22965 -0.15178 -0.40688 101 4YY -0.00145 0.06728 0.40027 0.01439 0.44582 102 4ZZ -0.00180 0.07819 -0.22393 0.05331 -0.05475 103 4XY 0.00037 -0.02763 0.07775 -0.01045 0.17861 104 4XZ -0.13478 -0.00294 -0.00005 -0.00002 -0.00021 105 4YZ -0.37320 -0.00740 0.00034 -0.00003 -0.00030 106 8 N 1S 0.00092 -0.04609 -0.02041 -0.00516 -0.01653 107 2S 0.00553 -0.29117 0.04929 0.20929 -0.12573 108 2PX 0.00068 -0.03121 -0.09811 -0.12894 0.01883 109 2PY -0.00156 0.08077 0.10294 0.03931 -0.02475 110 2PZ 0.10769 0.00228 -0.00001 0.00009 0.00005 111 3S -0.02346 1.26055 1.49658 -0.73145 0.20113 112 3PX 0.00899 -0.48750 -0.52732 0.31517 -0.03963 113 3PY 0.01079 -0.56119 -0.11434 -0.18022 0.12568 114 3PZ -0.49267 -0.00978 0.00014 -0.00028 0.00047 115 4XX -0.00028 0.03523 0.06151 -0.07609 -0.15941 116 4YY 0.00865 -0.40529 -0.19648 0.01520 0.21843 117 4ZZ -0.00580 0.24133 0.09720 0.09372 -0.13890 118 4XY -0.00784 0.42160 0.26733 0.07706 -0.11907 119 4XZ 0.55810 0.01164 -0.00047 0.00026 0.00028 120 4YZ 0.08195 0.00253 0.00015 0.00014 -0.00084 121 9 H 1S 0.00313 -0.15759 -0.04955 -0.04801 0.06186 122 2S -0.00202 0.09117 -0.03733 0.02120 -0.08538 123 10 H 1S -0.04914 -0.22727 -0.01510 -0.03351 -0.05909 124 2S -0.10057 -0.06208 0.06477 -0.01387 0.01265 125 11 H 1S 0.05813 -0.22534 -0.01509 -0.03351 -0.05990 126 2S 0.10293 -0.05732 0.06502 -0.01357 0.01243 127 12 H 1S -0.00014 -0.00811 -0.15181 -0.07872 -0.01379 128 2S 0.00277 -0.18996 -0.94837 0.32322 0.07256 129 13 H 1S 0.00034 -0.00543 0.15697 -0.63740 0.13238 130 2S 0.00624 -0.26413 0.79719 -0.31084 -0.09748 131 14 H 1S -0.00628 0.29221 -0.34561 -0.47023 0.24732 132 2S -0.00632 0.27206 -0.77282 0.22619 0.16852 133 15 H 1S -0.00519 0.26012 0.10033 -0.21836 -0.01368 134 2S 0.00452 -0.17296 1.07458 -0.27793 0.03588 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.98762 2.04019 2.09932 2.11763 2.15423 1 1 C 1S 0.03762 -0.00001 -0.00421 0.03594 0.00191 2 2S 0.62580 -0.00039 -0.48931 0.70623 -0.06207 3 2PX 0.04214 0.00034 0.22284 -0.20838 0.13302 4 2PY -0.22870 -0.00007 0.11843 -0.13194 -0.06356 5 2PZ -0.00002 0.12919 -0.00002 0.00015 -0.00017 6 3S -4.93817 -0.00055 2.25831 -2.10288 0.88729 7 3PX 2.71402 -0.00679 -1.89874 4.11372 -1.88485 8 3PY 3.09144 0.00203 -1.38450 0.67866 0.17868 9 3PZ -0.00042 0.38192 0.00029 -0.00043 0.00032 10 4XX -0.11186 0.00009 0.11550 -0.15268 -0.16991 11 4YY 0.02639 0.00004 -0.20194 -0.14480 0.05092 12 4ZZ -0.02026 -0.00016 0.06560 0.31208 0.10180 13 4XY -0.17491 -0.00026 0.19734 0.23503 0.17715 14 4XZ 0.00004 -0.10916 -0.00004 -0.00013 0.00004 15 4YZ -0.00004 0.18936 -0.00001 0.00046 -0.00088 16 2 C 1S -0.04064 -0.00004 0.01091 0.02859 0.00319 17 2S -0.59311 -0.00042 0.51284 0.25032 0.05957 18 2PX 0.01478 -0.00035 -0.22549 0.16670 -0.27104 19 2PY -0.21126 -0.00015 0.08052 0.12676 0.03727 20 2PZ 0.00000 0.06520 0.00004 0.00008 0.00012 21 3S 5.59907 0.00284 -2.63206 -0.18550 0.68918 22 3PX -3.54895 0.00545 2.46111 -3.12784 2.56948 23 3PY 1.99560 0.00247 -0.71214 0.37166 -0.43280 24 3PZ 0.00032 0.13682 -0.00022 0.00061 -0.00096 25 4XX 0.10520 0.00013 -0.15466 -0.08201 -0.09875 26 4YY -0.03700 0.00008 0.21408 -0.23433 -0.01261 27 4ZZ 0.02028 -0.00016 -0.01256 0.35817 0.15046 28 4XY -0.09470 -0.00023 -0.06794 -0.02411 -0.38176 29 4XZ -0.00007 0.08984 -0.00020 0.00004 -0.00165 30 4YZ 0.00003 -0.43221 -0.00007 -0.00015 -0.00028 31 3 C 1S 0.02579 0.00001 -0.02694 0.00140 0.01243 32 2S 0.41217 0.00048 -0.41877 -0.07138 0.49435 33 2PX -0.06362 0.00005 0.15073 0.17964 0.11738 34 2PY -0.11228 0.00020 -0.05311 -0.05148 0.26623 35 2PZ 0.00000 -0.02294 -0.00004 -0.00002 -0.00015 36 3S -4.75789 0.00269 2.87421 -2.09480 0.37541 37 3PX 0.44930 0.00111 -0.51909 0.24154 -0.13559 38 3PY -3.57150 0.00056 1.83329 -1.18137 0.30742 39 3PZ -0.00024 -0.25845 0.00003 -0.00048 -0.00003 40 4XX -0.22912 -0.00037 0.23692 0.13255 -0.08362 41 4YY 0.46169 0.00015 -0.08712 -0.03844 -0.14906 42 4ZZ -0.26921 0.00024 -0.14531 -0.11834 0.31031 43 4XY -0.16690 -0.00001 -0.45991 0.07266 -0.13074 44 4XZ -0.00015 0.01377 -0.00003 0.00014 -0.00076 45 4YZ -0.00001 -0.40301 -0.00021 -0.00046 -0.00084 46 4 C 1S -0.03453 0.00002 0.00494 -0.03601 -0.00432 47 2S -0.63765 0.00046 -0.32186 -0.48253 -0.25062 48 2PX -0.01864 0.00020 -0.31423 -0.03361 -0.05540 49 2PY -0.22003 0.00002 -0.08400 -0.13375 -0.21877 50 2PZ -0.00003 0.00215 0.00001 0.00002 -0.00015 51 3S 5.34482 -0.00116 -1.71227 2.15826 -0.60639 52 3PX 2.27426 -0.00033 -0.75528 1.04785 -0.05172 53 3PY 1.95669 -0.00082 -0.43873 0.75879 -0.09832 54 3PZ 0.00000 0.15799 0.00006 0.00018 -0.00016 55 4XX 0.22504 -0.00009 0.24739 0.07954 -0.13092 56 4YY -0.06566 -0.00018 -0.09251 0.27109 0.23094 57 4ZZ -0.07285 0.00036 -0.32319 -0.40428 -0.16605 58 4XY 0.25898 0.00007 -0.03431 -0.18801 0.10487 59 4XZ -0.00006 0.34224 0.00014 0.00032 0.00015 60 4YZ 0.00000 0.03756 -0.00008 0.00000 -0.00053 61 5 C 1S 0.03501 0.00001 -0.00988 -0.01359 -0.02831 62 2S 0.61864 0.00004 0.18824 -0.25503 -0.56134 63 2PX 0.00868 -0.00002 0.29859 -0.10278 -0.21348 64 2PY -0.24335 -0.00013 0.05885 0.15968 0.07919 65 2PZ -0.00002 -0.00685 -0.00001 0.00007 0.00005 66 3S -5.53232 0.00049 1.86972 -1.22533 1.29741 67 3PX -2.56112 0.00015 0.90958 -0.39174 0.78922 68 3PY 1.43707 -0.00082 -0.38710 0.42100 -0.65149 69 3PZ 0.00032 0.09742 -0.00002 0.00025 0.00006 70 4XX -0.22035 -0.00002 -0.34888 0.07195 -0.02066 71 4YY 0.07023 -0.00011 0.24552 0.20065 0.32119 72 4ZZ 0.08022 0.00018 0.21862 -0.38836 -0.38559 73 4XY 0.11485 0.00001 -0.09511 0.13360 -0.10126 74 4XZ -0.00005 0.22850 0.00024 0.00052 -0.00010 75 4YZ -0.00012 0.12426 0.00003 0.00027 -0.00076 76 6 C 1S -0.02211 0.00001 0.02242 -0.01209 -0.00487 77 2S -0.37060 -0.00017 0.48507 -0.09796 0.09913 78 2PX 0.01883 -0.00034 -0.01368 0.36535 0.06357 79 2PY -0.09897 0.00017 -0.15251 -0.03027 -0.05495 80 2PZ 0.00001 -0.01506 -0.00002 -0.00014 0.00011 81 3S 4.13550 -0.00423 -2.52143 3.08024 -1.81352 82 3PX -0.22402 -0.00207 0.35873 0.64890 -0.51960 83 3PY -3.66880 0.00069 1.95438 -1.45472 0.60762 84 3PZ -0.00004 -0.32984 -0.00005 -0.00046 0.00015 85 4XX 0.24221 0.00011 -0.03740 -0.04711 0.23286 86 4YY -0.47303 -0.00009 -0.10131 0.00828 -0.10192 87 4ZZ 0.25852 -0.00005 0.16833 0.07084 -0.12246 88 4XY 0.02795 0.00011 -0.47128 0.10080 0.14410 89 4XZ -0.00003 -0.24005 0.00008 0.00006 0.00003 90 4YZ -0.00008 0.48791 0.00020 0.00068 -0.00016 91 7 O 1S 0.01826 -0.00008 -0.00198 0.04318 -0.00905 92 2S 0.42977 -0.00108 -0.26459 0.65764 -0.18823 93 2PX -0.10118 -0.00005 0.10185 0.00263 0.00269 94 2PY -0.05238 0.00011 0.03449 -0.03875 0.02675 95 2PZ 0.00002 0.08031 -0.00002 0.00008 -0.00004 96 3S -1.75292 0.00443 1.01872 -2.73173 0.86350 97 3PX 0.47039 -0.00034 -0.33097 0.30768 -0.07586 98 3PY 0.12149 -0.00150 -0.06399 0.70772 -0.24468 99 3PZ -0.00011 -0.22890 0.00010 -0.00022 0.00021 100 4XX 0.12900 -0.00035 -0.01925 0.19213 -0.31587 101 4YY 0.12839 0.00007 -0.19337 0.06116 0.15221 102 4ZZ -0.01668 -0.00033 0.11624 0.07547 0.06685 103 4XY 0.00793 -0.00004 0.01068 0.10962 0.15057 104 4XZ -0.00018 0.41030 0.00014 0.00064 -0.00064 105 4YZ 0.00002 0.21048 -0.00006 -0.00014 -0.00022 106 8 N 1S -0.00710 0.00007 0.00159 -0.04675 0.04778 107 2S -0.15953 0.00044 0.10285 -0.41062 0.36440 108 2PX 0.01452 0.00011 -0.01015 -0.01853 0.04800 109 2PY -0.04358 0.00002 0.00789 0.00127 -0.01179 110 2PZ 0.00001 0.04381 -0.00002 0.00013 -0.00010 111 3S 1.32129 -0.00376 -0.94008 2.58747 -2.39021 112 3PX -0.46188 0.00101 0.33103 -0.81334 0.69357 113 3PY 0.21984 -0.00043 -0.16717 -0.03694 0.10777 114 3PZ 0.00018 -0.23560 0.00032 0.00001 0.00232 115 4XX -0.05086 0.00061 -0.09989 -0.21547 0.15546 116 4YY 0.10479 0.00076 0.07463 -0.29956 0.42902 117 4ZZ -0.09839 -0.00121 0.03288 0.40744 -0.47579 118 4XY -0.03207 0.00067 -0.09005 -0.20866 0.01719 119 4XZ -0.00016 0.37164 0.00019 0.00102 -0.00114 120 4YZ -0.00047 0.02048 -0.00018 0.00112 -0.00365 121 9 H 1S -0.00959 -0.00042 0.08412 0.27890 0.07935 122 2S -0.09788 -0.00009 0.05675 -0.01835 -0.06682 123 10 H 1S 0.03030 -0.01291 -0.04887 -0.37685 0.36269 124 2S 0.05272 -0.07512 -0.01166 0.00004 0.02278 125 11 H 1S 0.03002 0.01400 -0.04921 -0.37681 0.35915 126 2S 0.05269 0.07503 -0.01193 0.00060 0.02170 127 12 H 1S -0.69587 -0.00021 0.13711 -0.01678 0.13856 128 2S -0.74424 0.00011 0.42867 -0.30818 0.10180 129 13 H 1S -0.12072 0.00002 -0.15909 0.07036 -0.05103 130 2S 0.68522 -0.00016 -0.16372 0.29324 0.03006 131 14 H 1S 0.06452 0.00010 0.21388 -0.03151 -0.02608 132 2S -0.63022 0.00006 0.17612 -0.05293 0.26033 133 15 H 1S 0.74574 0.00016 -0.12302 0.07602 0.10336 134 2S 0.80725 0.00002 -0.48012 0.26477 -0.09911 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.19927 2.24138 2.27943 2.28235 2.29987 1 1 C 1S -0.00005 0.00001 0.02251 0.00041 0.01589 2 2S -0.00053 -0.00004 0.26055 0.00459 0.22853 3 2PX -0.00044 0.00032 0.00189 0.00046 -0.29633 4 2PY 0.00039 -0.00007 -0.13039 -0.00252 0.06065 5 2PZ -0.03693 0.01322 0.00178 -0.10129 -0.00008 6 3S 0.00153 -0.00013 -1.15716 -0.02035 -1.33444 7 3PX 0.00486 -0.00204 -0.55523 -0.00885 -2.99288 8 3PY -0.00275 0.00097 -0.40825 -0.01076 3.96482 9 3PZ 0.10284 0.19942 0.00316 -0.16068 0.00037 10 4XX 0.00022 -0.00020 0.10825 0.00185 0.03133 11 4YY 0.00050 0.00002 -0.27953 -0.00506 -0.10780 12 4ZZ -0.00059 0.00008 0.21012 0.00383 0.13543 13 4XY -0.00061 0.00031 -0.05975 -0.00101 -0.02218 14 4XZ -0.09174 0.04633 0.00331 -0.15796 -0.00054 15 4YZ -0.10896 0.27958 -0.00217 0.07404 0.00070 16 2 C 1S 0.00002 -0.00003 0.00717 0.00013 -0.03288 17 2S -0.00028 -0.00025 0.20839 0.00399 -0.41418 18 2PX 0.00102 -0.00046 -0.18675 -0.00394 0.20269 19 2PY -0.00017 -0.00002 0.07748 0.00126 0.15929 20 2PZ 0.02085 -0.00457 0.00104 -0.06210 0.00001 21 3S -0.00415 0.00371 -0.76370 -0.01382 2.72150 22 3PX -0.00766 0.00161 3.03063 0.05562 1.78547 23 3PY -0.00129 -0.00053 0.35948 0.00265 3.64219 24 3PZ -0.22294 -0.09940 -0.00250 0.10834 0.00001 25 4XX 0.00000 -0.00005 0.15229 0.00287 -0.04763 26 4YY 0.00020 0.00014 -0.25945 -0.00489 0.15095 27 4ZZ -0.00052 0.00008 0.12120 0.00242 -0.14522 28 4XY 0.00072 -0.00033 0.03124 0.00058 -0.15687 29 4XZ -0.61916 0.22130 -0.00010 0.00010 -0.00004 30 4YZ 0.01210 0.21098 -0.00863 0.45062 0.00095 31 3 C 1S -0.00004 0.00005 -0.01603 -0.00022 -0.04485 32 2S -0.00106 0.00099 -0.34781 -0.00557 -0.21813 33 2PX -0.00053 -0.00002 0.23861 0.00425 0.12680 34 2PY -0.00037 0.00029 -0.12988 -0.00227 0.03559 35 2PZ -0.06105 0.03622 -0.00037 0.01408 0.00011 36 3S -0.00146 -0.00188 2.18861 0.03701 2.02377 37 3PX -0.00013 -0.00110 0.80011 0.01264 1.59955 38 3PY -0.00070 -0.00080 1.11102 0.01959 0.33944 39 3PZ -0.01010 0.30787 0.00295 -0.14870 -0.00002 40 4XX 0.00049 -0.00026 -0.20309 -0.00431 0.38924 41 4YY 0.00027 -0.00035 0.27794 0.00510 -0.04104 42 4ZZ -0.00078 0.00066 -0.13891 -0.00188 -0.42739 43 4XY 0.00058 -0.00038 0.10200 0.00144 0.20594 44 4XZ -0.14838 -0.06663 -0.00997 0.55194 0.00010 45 4YZ -0.27993 0.42917 0.00327 -0.17019 0.00007 46 4 C 1S 0.00003 0.00001 -0.02063 -0.00035 -0.02952 47 2S 0.00083 -0.00028 -0.05080 -0.00097 -0.14609 48 2PX 0.00009 -0.00006 0.08091 0.00163 -0.13633 49 2PY 0.00071 -0.00031 -0.06118 -0.00154 0.22011 50 2PZ -0.02461 -0.00848 -0.00195 0.10404 0.00013 51 3S 0.00078 -0.00036 -0.02001 -0.00104 0.86472 52 3PX -0.00057 0.00020 0.12304 0.00222 0.46320 53 3PY 0.00025 0.00034 -0.28416 -0.00485 -0.08634 54 3PZ -0.14387 -0.40085 -0.00454 0.22646 0.00010 55 4XX -0.00008 -0.00019 0.18196 0.00337 -0.06098 56 4YY -0.00025 0.00007 -0.00156 -0.00037 0.33245 57 4ZZ 0.00052 0.00010 -0.20329 -0.00337 -0.29976 58 4XY -0.00003 0.00031 -0.28240 -0.00495 -0.11931 59 4XZ 0.04293 -0.47833 -0.00681 0.36990 -0.00020 60 4YZ -0.38353 -0.32321 -0.00406 0.17586 0.00083 61 5 C 1S 0.00009 -0.00003 -0.02178 -0.00044 0.02763 62 2S 0.00119 -0.00038 -0.01556 -0.00046 -0.02272 63 2PX 0.00036 -0.00022 0.11938 0.00206 0.01441 64 2PY -0.00015 -0.00011 0.10683 0.00165 0.28117 65 2PZ 0.04225 0.03579 -0.00062 0.04023 -0.00003 66 3S -0.00233 0.00023 0.56567 0.01101 -0.73502 67 3PX -0.00167 0.00028 0.21104 0.00409 -0.23586 68 3PY 0.00164 -0.00067 0.07247 0.00147 -0.36752 69 3PZ 0.28237 0.40013 0.00081 -0.02321 -0.00008 70 4XX 0.00016 -0.00004 0.08610 0.00157 0.06752 71 4YY -0.00094 0.00046 0.09308 0.00214 -0.30266 72 4ZZ 0.00097 -0.00049 -0.19411 -0.00406 0.25722 73 4XY -0.00022 -0.00020 0.28889 0.00548 -0.16542 74 4XZ 0.37386 0.55290 -0.00466 0.27313 0.00030 75 4YZ -0.27799 -0.17097 -0.01054 0.54045 0.00085 76 6 C 1S 0.00002 -0.00002 -0.00828 -0.00022 0.05877 77 2S 0.00014 0.00002 -0.33995 -0.00685 0.50498 78 2PX -0.00046 0.00008 0.15327 0.00301 -0.19224 79 2PY -0.00010 -0.00009 0.21703 0.00409 -0.08016 80 2PZ 0.00470 -0.02758 0.00138 -0.06935 -0.00013 81 3S 0.00367 -0.00121 0.29402 0.00808 -3.43072 82 3PX 0.00155 -0.00087 0.52173 0.01128 -2.24180 83 3PY -0.00039 -0.00008 -0.09314 -0.00234 0.40190 84 3PZ -0.19675 -0.30762 0.00065 -0.04656 0.00017 85 4XX -0.00053 0.00047 -0.12671 -0.00162 -0.44030 86 4YY 0.00015 -0.00024 0.16349 0.00289 -0.01200 87 4ZZ 0.00037 -0.00019 -0.08967 -0.00231 0.53724 88 4XY -0.00003 0.00015 -0.23527 -0.00450 0.25339 89 4XZ 0.14156 0.17126 -0.00675 0.39978 0.00015 90 4YZ 0.30599 0.37902 -0.00443 0.24743 0.00032 91 7 O 1S 0.00002 -0.00002 -0.00737 -0.00014 -0.01374 92 2S 0.00033 -0.00026 -0.07149 -0.00135 -0.20560 93 2PX -0.00003 0.00003 -0.00105 0.00005 -0.06330 94 2PY -0.00007 0.00007 -0.06328 -0.00123 0.10383 95 2PZ 0.00498 0.02416 0.00051 -0.02901 -0.00002 96 3S -0.00178 0.00106 0.59023 0.01107 0.73905 97 3PX 0.00035 -0.00013 -0.28041 -0.00561 0.36686 98 3PY 0.00061 -0.00043 0.06319 0.00167 -0.88346 99 3PZ 0.00956 -0.12035 -0.00203 0.11677 -0.00004 100 4XX 0.00066 -0.00041 0.33247 0.00616 -0.29174 101 4YY -0.00013 0.00026 -0.36527 -0.00704 0.45955 102 4ZZ -0.00029 -0.00002 0.01984 0.00060 -0.23771 103 4XY -0.00049 0.00021 -0.15330 -0.00295 0.10237 104 4XZ -0.14988 0.25503 0.00264 -0.16317 -0.00023 105 4YZ -0.04949 0.10065 0.00328 -0.16772 -0.00019 106 8 N 1S -0.00012 0.00005 0.05634 0.00108 0.01176 107 2S -0.00098 0.00037 0.47495 0.00920 0.00812 108 2PX -0.00014 0.00007 -0.01056 -0.00021 0.05109 109 2PY -0.00002 -0.00001 0.01682 0.00032 -0.00717 110 2PZ -0.01101 -0.01810 0.00012 -0.00882 -0.00002 111 3S 0.00659 -0.00246 -2.50199 -0.04796 -0.65176 112 3PX -0.00144 0.00051 0.69712 0.01334 0.11811 113 3PY 0.00106 -0.00018 -0.26836 -0.00462 -0.37317 114 3PZ 0.67183 -0.26470 0.00203 -0.12789 -0.00016 115 4XX -0.00056 -0.00001 0.48556 0.00893 0.14664 116 4YY -0.00274 0.00166 -0.01035 0.00078 0.04644 117 4ZZ 0.00301 -0.00155 -0.32978 -0.00692 -0.18423 118 4XY -0.00065 -0.00003 0.53987 0.00973 0.36382 119 4XZ -0.29737 -0.05909 0.00315 -0.22120 -0.00056 120 4YZ -0.51422 0.35669 -0.00488 0.21253 -0.00035 121 9 H 1S -0.00052 0.00015 -0.08728 -0.00142 -0.26945 122 2S -0.00002 -0.00001 0.09765 0.00187 -0.00312 123 10 H 1S 0.39820 -0.26913 0.43597 -0.15710 0.14297 124 2S 0.09759 -0.00313 -0.05327 0.00749 -0.04168 125 11 H 1S -0.39998 0.26990 0.42970 0.17381 0.14310 126 2S -0.09767 0.00326 -0.05284 -0.00933 -0.04165 127 12 H 1S -0.00015 0.00022 -0.18552 -0.00330 -0.06604 128 2S -0.00028 -0.00009 0.29112 0.00535 -0.01089 129 13 H 1S 0.00007 -0.00004 0.06511 0.00121 0.00638 130 2S -0.00024 0.00015 0.00626 0.00020 0.08616 131 14 H 1S -0.00017 -0.00001 0.05936 0.00109 -0.03799 132 2S -0.00063 0.00016 0.02556 0.00052 -0.00437 133 15 H 1S -0.00024 0.00025 -0.15366 -0.00283 0.16844 134 2S -0.00006 0.00006 0.07761 0.00156 -0.02083 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.32163 2.43839 2.45511 2.46205 2.55634 1 1 C 1S -0.00001 -0.05322 0.00006 -0.01850 0.00012 2 2S -0.00044 -0.80755 -0.00002 -0.12855 0.00084 3 2PX 0.00031 -0.17422 -0.00048 0.02062 0.00030 4 2PY -0.00027 -0.23184 -0.00062 0.07870 0.00027 5 2PZ 0.00050 0.00000 0.01328 0.00002 0.03669 6 3S 0.00331 4.89835 -0.00254 1.09933 -0.00456 7 3PX 0.00176 -2.76858 -0.00112 -0.83192 0.00048 8 3PY -0.00745 -3.44546 0.00190 -0.45313 0.00284 9 3PZ 0.00820 0.00070 -0.13708 -0.00071 0.05225 10 4XX -0.00014 0.04429 -0.00022 0.05722 -0.00023 11 4YY 0.00000 0.30636 -0.00010 0.00739 -0.00035 12 4ZZ 0.00033 -0.12700 0.00105 -0.16946 0.00068 13 4XY -0.00009 0.07692 -0.00132 0.33333 0.00021 14 4XZ -0.46535 0.00065 -0.38688 -0.00246 0.59213 15 4YZ 0.47904 0.00001 -0.14630 -0.00075 0.53907 16 2 C 1S 0.00008 0.04730 0.00002 -0.00853 -0.00007 17 2S 0.00092 0.78631 -0.00140 0.39631 -0.00001 18 2PX -0.00043 0.17921 -0.00150 0.28290 0.00014 19 2PY -0.00005 -0.11373 0.00013 -0.04627 0.00018 20 2PZ 0.09033 -0.00001 -0.05812 -0.00030 0.02412 21 3S -0.00632 -3.97851 0.00754 -1.38132 0.00342 22 3PX 0.00115 3.10221 -0.01718 4.31290 0.00223 23 3PY -0.00654 -3.51922 -0.00041 -0.11386 0.00213 24 3PZ 0.02205 -0.00074 0.27490 0.00103 0.05107 25 4XX 0.00017 0.00398 0.00039 -0.07669 -0.00010 26 4YY -0.00060 -0.33816 -0.00070 0.11931 0.00045 27 4ZZ 0.00045 0.29071 0.00084 -0.12868 -0.00030 28 4XY 0.00027 0.03666 0.00098 -0.16070 -0.00043 29 4XZ -0.24778 0.00054 -0.25449 -0.00141 -0.46924 30 4YZ 0.29333 0.00017 -0.18327 -0.00087 0.29591 31 3 C 1S 0.00005 -0.00236 0.00034 -0.05925 -0.00009 32 2S -0.00013 -0.08786 0.00222 -0.37077 -0.00028 33 2PX 0.00011 0.12328 0.00008 0.01589 -0.00023 34 2PY -0.00017 0.03930 -0.00036 0.07980 0.00015 35 2PZ 0.05558 0.00006 -0.06008 -0.00026 -0.04629 36 3S -0.00018 2.07760 -0.02093 4.45623 0.00435 37 3PX -0.00208 -1.06324 -0.00229 0.25526 -0.00056 38 3PY 0.00138 1.79365 -0.01086 2.38577 0.00182 39 3PZ 0.03922 0.00033 -0.13761 -0.00053 -0.09610 40 4XX -0.00068 -0.20881 -0.00037 -0.02092 0.00011 41 4YY 0.00026 0.25406 -0.00242 0.48894 0.00066 42 4ZZ 0.00050 0.04578 0.00245 -0.39438 -0.00074 43 4XY -0.00013 0.03297 -0.00092 0.14365 -0.00056 44 4XZ -0.44955 0.00039 -0.05689 -0.00058 0.04681 45 4YZ -0.00568 0.00034 -0.19913 -0.00089 -0.23588 46 4 C 1S 0.00002 -0.00290 -0.00007 0.00997 0.00010 47 2S 0.00016 0.07858 -0.00098 0.16690 0.00029 48 2PX 0.00022 0.02826 0.00034 -0.05487 -0.00023 49 2PY -0.00033 -0.07009 -0.00063 0.07031 -0.00010 50 2PZ -0.01510 0.00002 -0.02694 -0.00014 0.01136 51 3S -0.00227 -1.98459 0.00754 -1.81975 -0.00437 52 3PX -0.00101 -1.07508 0.00495 -1.10924 -0.00175 53 3PY -0.00025 -0.05076 0.00152 -0.28898 -0.00084 54 3PZ 0.00832 0.00004 0.00804 0.00008 0.07392 55 4XX 0.00021 -0.03023 0.00131 -0.23674 -0.00081 56 4YY -0.00045 0.12903 -0.00060 0.16418 -0.00008 57 4ZZ 0.00023 -0.13483 -0.00059 0.03958 0.00080 58 4XY -0.00013 0.05340 -0.00063 0.15830 -0.00018 59 4XZ -0.34617 0.00001 0.13847 0.00050 0.17145 60 4YZ 0.51227 0.00000 -0.22967 -0.00087 -0.04775 61 5 C 1S -0.00006 -0.00441 -0.00009 0.01230 -0.00004 62 2S -0.00006 -0.15750 -0.00013 -0.04896 -0.00022 63 2PX 0.00018 0.01259 0.00048 -0.10680 -0.00012 64 2PY -0.00011 0.06938 0.00041 -0.05753 -0.00017 65 2PZ -0.08529 0.00002 0.00318 -0.00001 -0.01557 66 3S 0.00307 2.01947 0.00139 0.13056 0.00086 67 3PX 0.00131 1.21695 0.00052 0.21207 0.00023 68 3PY 0.00046 -0.08390 0.00063 -0.25008 -0.00137 69 3PZ -0.07658 -0.00006 -0.00414 -0.00004 -0.08771 70 4XX -0.00001 -0.15939 0.00093 -0.23053 -0.00032 71 4YY 0.00043 0.07432 0.00038 -0.00772 0.00053 72 4ZZ -0.00040 0.07821 -0.00106 0.18149 -0.00029 73 4XY 0.00045 0.15339 -0.00038 0.13194 -0.00022 74 4XZ -0.03738 0.00014 -0.12020 -0.00040 -0.19525 75 4YZ 0.28270 0.00017 -0.33115 -0.00145 -0.09255 76 6 C 1S -0.00006 0.01437 0.00020 -0.02865 -0.00007 77 2S -0.00056 0.27791 0.00137 -0.16907 -0.00029 78 2PX 0.00033 -0.05669 0.00006 0.00406 0.00026 79 2PY 0.00026 0.01880 0.00000 0.00956 -0.00005 80 2PZ -0.08249 0.00005 0.01058 -0.00003 0.04911 81 3S 0.00242 -3.01168 -0.00560 -0.02265 0.00175 82 3PX 0.00360 0.19375 -0.00016 -0.26472 -0.00037 83 3PY 0.00111 2.23950 0.00276 -0.05359 -0.00146 84 3PZ -0.06065 0.00000 0.01901 0.00008 0.09152 85 4XX 0.00016 -0.08016 -0.00067 0.08375 -0.00002 86 4YY 0.00014 -0.04451 -0.00120 0.19513 0.00064 87 4ZZ -0.00049 0.03153 0.00184 -0.28299 -0.00057 88 4XY -0.00055 0.19200 -0.00028 0.14998 -0.00022 89 4XZ -0.42702 0.00046 -0.33324 -0.00178 -0.02877 90 4YZ 0.13262 -0.00018 0.04887 0.00047 -0.28906 91 7 O 1S -0.00003 -0.03001 -0.00022 0.03435 -0.00003 92 2S -0.00050 -1.06847 -0.00237 0.20565 0.00030 93 2PX 0.00006 0.11899 -0.00029 0.10154 -0.00021 94 2PY -0.00014 0.12119 0.00035 -0.01730 -0.00001 95 2PZ -0.00403 0.00005 -0.03768 -0.00027 0.02469 96 3S 0.00193 3.18595 0.00702 -0.60657 -0.00039 97 3PX -0.00078 -0.47887 0.00102 -0.34170 0.00076 98 3PY 0.00049 -0.80597 -0.00410 0.51375 -0.00030 99 3PZ 0.02405 -0.00042 0.17963 0.00141 -0.24432 100 4XX 0.00097 0.29138 0.00114 -0.24201 -0.00003 101 4YY -0.00077 0.14548 0.00103 -0.11967 0.00024 102 4ZZ -0.00037 -0.63979 -0.00326 0.49965 -0.00034 103 4XY -0.00088 -0.35276 -0.00226 0.41362 -0.00047 104 4XZ 0.01259 -0.00031 -0.27172 -0.00098 0.52311 105 4YZ -0.20017 0.00091 -0.23542 -0.00192 0.33417 106 8 N 1S 0.00005 0.02385 -0.00019 0.04358 0.00006 107 2S 0.00044 0.48686 -0.00293 0.70096 0.00023 108 2PX -0.00011 -0.07169 0.00011 -0.02267 0.00007 109 2PY -0.00001 0.01848 -0.00029 0.06916 -0.00002 110 2PZ -0.00576 0.00004 -0.02516 -0.00019 -0.01447 111 3S -0.00191 -2.25022 0.01274 -3.16100 -0.00199 112 3PX 0.00078 1.19933 -0.00624 1.46433 0.00091 113 3PY 0.00084 -0.06294 0.00262 -0.86123 -0.00085 114 3PZ 0.16856 0.00044 -0.58360 -0.00303 0.00797 115 4XX 0.00031 -0.49171 0.00151 -0.44244 -0.00046 116 4YY -0.00027 0.27746 0.00146 0.16611 0.00076 117 4ZZ 0.00013 0.21860 -0.00311 0.29735 -0.00011 118 4XY -0.00013 0.07119 -0.00156 0.41417 0.00041 119 4XZ -0.14405 0.00057 -0.28499 -0.00136 -0.33737 120 4YZ -0.10399 -0.00098 0.86556 0.00427 0.25102 121 9 H 1S -0.00062 -0.80742 -0.00445 0.72599 -0.00050 122 2S 0.00003 0.04828 0.00009 0.08843 -0.00007 123 10 H 1S 0.07822 -0.01471 -0.61380 0.04759 -0.15870 124 2S 0.04372 -0.06373 0.02994 -0.15333 0.06577 125 11 H 1S -0.07746 -0.01598 0.61318 0.05377 0.15884 126 2S -0.04377 -0.06367 -0.02877 -0.15359 -0.06602 127 12 H 1S 0.00005 0.01687 0.00115 -0.20106 -0.00042 128 2S 0.00052 0.52488 -0.00290 0.64323 0.00057 129 13 H 1S 0.00007 -0.06665 0.00015 -0.06466 0.00043 130 2S -0.00020 -0.13508 0.00106 -0.20097 -0.00055 131 14 H 1S 0.00010 0.18612 -0.00072 0.20515 0.00003 132 2S 0.00018 0.15562 0.00032 -0.00204 0.00020 133 15 H 1S -0.00047 -0.13237 0.00068 -0.11208 -0.00031 134 2S -0.00027 -0.47058 -0.00076 0.05300 0.00053 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.56569 2.62185 2.67683 2.70915 2.73658 1 1 C 1S -0.06718 -0.01069 -0.00001 0.03066 -0.09407 2 2S -0.49223 0.28622 -0.00074 -0.64105 -0.21140 3 2PX -0.22110 0.21794 -0.00003 -0.12788 0.14604 4 2PY -0.12831 -0.15932 -0.00028 -0.43727 -0.16827 5 2PZ 0.00008 -0.00003 -0.00463 0.00003 -0.00002 6 3S 2.52937 -0.90890 0.00251 0.48687 4.80078 7 3PX -0.87883 2.42074 -0.00185 -1.75058 -0.66986 8 3PY -1.36117 -0.94760 -0.00241 -1.70729 -2.18020 9 3PZ 0.00019 -0.00042 0.02915 0.00021 -0.00005 10 4XX 0.30796 -0.29353 -0.00011 -0.26621 -0.12498 11 4YY 0.09704 0.39152 -0.00005 0.03266 0.56310 12 4ZZ -0.48054 -0.15401 0.00017 0.35524 -0.58363 13 4XY 0.03696 -0.05831 0.00024 0.16434 -0.18238 14 4XZ 0.00087 -0.00012 -0.35761 0.00039 -0.00003 15 4YZ 0.00080 0.00024 0.38652 -0.00029 0.00003 16 2 C 1S 0.01943 0.09087 0.00002 0.06242 0.06058 17 2S 0.00065 -0.07607 0.00029 0.24006 0.26368 18 2PX -0.10787 -0.06920 0.00024 0.13756 0.20887 19 2PY -0.09985 -0.01631 0.00016 0.19608 -0.29908 20 2PZ 0.00007 0.00000 0.01280 -0.00002 -0.00004 21 3S -1.12418 -2.03839 -0.00397 -4.41468 -3.82025 22 3PX -0.05966 -1.66252 0.00354 2.91711 2.01827 23 3PY -1.05570 -0.64392 -0.00122 0.05090 -2.22969 24 3PZ 0.00002 0.00038 -0.08864 -0.00004 -0.00001 25 4XX 0.04141 -0.26227 0.00006 -0.20974 0.17389 26 4YY -0.18740 -0.33141 -0.00017 -0.18962 -0.53681 27 4ZZ 0.12148 0.68167 -0.00009 0.33439 0.31327 28 4XY 0.32139 -0.03248 -0.00015 -0.05455 -0.36380 29 4XZ -0.00081 0.00020 0.33406 -0.00026 -0.00019 30 4YZ 0.00035 0.00020 0.47244 -0.00039 -0.00004 31 3 C 1S 0.05634 -0.01899 -0.00005 -0.08953 -0.01467 32 2S 0.18939 0.05160 -0.00041 -0.39722 -0.24002 33 2PX 0.11846 0.22530 0.00008 0.04004 0.42892 34 2PY -0.09096 0.04573 0.00004 0.11286 0.00089 35 2PZ -0.00007 -0.00002 0.01609 -0.00001 -0.00004 36 3S -2.06895 -1.31538 0.00431 5.43177 1.89445 37 3PX 0.34398 0.06963 0.00045 0.36338 -0.24389 38 3PY -0.80213 -0.63924 0.00274 2.85487 1.63461 39 3PZ -0.00020 -0.00013 0.03730 0.00007 0.00002 40 4XX -0.16846 0.18993 0.00039 0.56646 -0.15860 41 4YY -0.31273 -0.01896 -0.00009 -0.08995 0.22653 42 4ZZ 0.45644 -0.20967 -0.00027 -0.52167 -0.05429 43 4XY 0.32152 0.14844 0.00042 0.21563 0.22965 44 4XZ -0.00011 0.00028 0.54526 -0.00047 -0.00011 45 4YZ -0.00042 -0.00002 0.10902 -0.00009 -0.00007 46 4 C 1S -0.06366 -0.04912 0.00005 0.07854 -0.00053 47 2S -0.19797 -0.27183 0.00041 0.36876 0.26408 48 2PX 0.15476 -0.10252 0.00001 -0.16800 0.08277 49 2PY 0.00915 0.24878 0.00003 0.08051 -0.03334 50 2PZ 0.00001 0.00004 -0.00170 0.00001 -0.00001 51 3S 2.42576 3.09816 -0.00368 -4.22418 -2.07301 52 3PX 0.98906 1.12609 -0.00165 -1.87268 -0.69887 53 3PY 0.50408 1.40822 -0.00183 -1.70910 -0.86529 54 3PZ 0.00010 0.00007 -0.00894 0.00000 0.00000 55 4XX 0.50305 0.00384 0.00028 0.00570 0.12882 56 4YY 0.07204 0.32770 -0.00043 -0.46204 -0.15528 57 4ZZ -0.52427 -0.31962 0.00019 0.46870 -0.03657 58 4XY 0.17828 0.03381 -0.00001 0.13422 -0.66438 59 4XZ 0.00003 0.00019 0.27938 -0.00014 -0.00009 60 4YZ 0.00023 -0.00020 -0.41877 0.00019 0.00009 61 5 C 1S 0.01625 0.10397 -0.00007 -0.02715 -0.03076 62 2S 0.10150 0.41819 -0.00023 -0.17890 -0.24336 63 2PX 0.06225 -0.17443 0.00014 -0.05864 0.14109 64 2PY 0.10361 -0.01312 -0.00020 -0.37180 0.09202 65 2PZ -0.00003 0.00003 -0.00086 -0.00003 -0.00001 66 3S -0.41641 -4.82412 0.00483 3.21364 3.02194 67 3PX -0.01039 -2.42471 0.00209 1.17741 1.31170 68 3PY 0.73527 1.07926 -0.00053 -0.91248 -0.40916 69 3PZ -0.00006 0.00032 0.00691 -0.00022 -0.00019 70 4XX 0.12892 -0.40441 0.00050 0.14602 0.38924 71 4YY -0.24802 -0.32444 0.00004 0.08214 -0.09641 72 4ZZ 0.13497 0.72334 -0.00044 -0.13168 -0.17063 73 4XY 0.25634 -0.16461 -0.00002 -0.27523 -0.41514 74 4XZ -0.00014 -0.00002 -0.20217 0.00007 -0.00009 75 4YZ 0.00007 -0.00039 -0.46165 0.00038 0.00009 76 6 C 1S 0.04237 -0.08346 0.00003 -0.02205 0.04211 77 2S 0.13568 -0.37412 0.00024 0.20957 0.26723 78 2PX -0.09586 -0.22562 0.00024 0.13349 -0.17738 79 2PY 0.07280 -0.18110 0.00008 -0.07929 -0.01401 80 2PZ 0.00007 0.00002 -0.00779 -0.00001 0.00003 81 3S -1.49162 5.11324 -0.00321 -1.32710 -2.63852 82 3PX -0.01065 0.42988 0.00099 0.40885 0.54062 83 3PY 0.90787 -2.27358 0.00213 1.13660 1.78759 84 3PZ 0.00016 -0.00016 -0.00931 0.00000 0.00007 85 4XX -0.02139 0.24370 0.00033 0.59642 -0.01015 86 4YY -0.35996 0.37145 -0.00067 -0.47272 -0.19899 87 4ZZ 0.35035 -0.56449 0.00026 -0.18582 0.24586 88 4XY 0.15915 0.17504 -0.00036 -0.06569 -0.27022 89 4XZ 0.00022 -0.00039 -0.52178 0.00024 0.00007 90 4YZ -0.00045 -0.00001 -0.02732 0.00001 -0.00003 91 7 O 1S 0.01873 -0.00069 0.00001 -0.01678 0.02383 92 2S -0.18576 0.26207 -0.00042 -0.65573 0.21319 93 2PX 0.16116 -0.03865 0.00012 0.11028 -0.02874 94 2PY 0.01522 -0.07205 -0.00001 0.00807 -0.05571 95 2PZ -0.00003 0.00001 0.00392 -0.00005 -0.00001 96 3S 0.31702 -0.83774 0.00135 2.14151 -0.53718 97 3PX -0.62061 0.17225 -0.00088 -1.00157 0.10704 98 3PY 0.18316 0.42774 0.00003 -0.43145 0.44032 99 3PZ -0.00007 -0.00006 0.00291 0.00027 0.00009 100 4XX 0.07803 -0.04135 0.00027 0.30086 -0.12680 101 4YY -0.17762 -0.03119 -0.00021 -0.04640 0.00158 102 4ZZ 0.16765 0.06286 0.00008 -0.27143 0.29684 103 4XY 0.41733 -0.12737 0.00044 0.44228 0.03170 104 4XZ 0.00112 0.00003 0.01639 -0.00013 0.00022 105 4YZ 0.00023 0.00000 -0.10492 -0.00001 -0.00012 106 8 N 1S -0.01268 -0.03511 0.00003 -0.01086 0.01980 107 2S 0.09539 -0.21253 0.00041 0.08913 0.22429 108 2PX -0.04494 -0.07104 0.00001 -0.02068 0.04591 109 2PY 0.02334 0.00274 0.00002 0.02963 -0.00417 110 2PZ -0.00001 0.00007 0.00758 0.00001 -0.00004 111 3S -0.01215 1.53770 -0.00218 -0.60905 -1.21773 112 3PX -0.06310 -0.82405 0.00094 0.05214 0.65375 113 3PY 0.14934 0.47378 0.00014 -0.24772 -0.05665 114 3PZ 0.00007 -0.00051 0.18262 -0.00046 -0.00041 115 4XX 0.19664 0.37447 0.00003 0.19625 -0.33096 116 4YY -0.14440 -0.16892 -0.00056 -0.15071 0.16956 117 4ZZ -0.13194 -0.28632 0.00053 -0.13205 0.12068 118 4XY -0.02946 -0.27735 0.00011 0.05180 0.03848 119 4XZ -0.00066 -0.00028 0.10990 -0.00023 -0.00007 120 4YZ 0.00019 0.00032 -0.34176 0.00042 0.00046 121 9 H 1S 0.44848 -0.00954 0.00037 -0.01385 0.25025 122 2S 0.12218 -0.10773 0.00001 0.17334 -0.04636 123 10 H 1S 0.07718 0.04872 0.22264 0.05628 0.00355 124 2S -0.00976 0.06984 -0.02552 -0.05972 -0.06301 125 11 H 1S 0.07738 0.04932 -0.22220 0.05692 0.00431 126 2S -0.00980 0.07014 0.02540 -0.05949 -0.06305 127 12 H 1S 0.23155 -0.00845 0.00018 0.11518 0.01065 128 2S -0.25324 -0.13247 0.00057 0.52459 0.43340 129 13 H 1S -0.29926 -0.03266 -0.00012 -0.05510 0.24118 130 2S 0.35442 0.39034 -0.00050 -0.55881 -0.30192 131 14 H 1S 0.05339 0.10454 -0.00023 -0.14705 -0.29056 132 2S -0.10357 -0.63760 0.00051 0.33707 0.40901 133 15 H 1S 0.19540 -0.17952 0.00024 0.15544 0.02472 134 2S -0.30876 0.52063 -0.00058 -0.33178 -0.39913 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.76322 2.82240 2.85406 3.00264 3.16122 1 1 C 1S -0.05509 0.02068 0.02981 -0.10931 -0.00550 2 2S -0.19576 0.60209 -0.27203 0.16695 -0.07073 3 2PX -0.43822 0.23698 -0.22301 0.41043 -0.22333 4 2PY -0.14618 0.02720 -0.02404 0.35027 0.31947 5 2PZ 0.00006 -0.00005 0.00004 -0.00008 0.00004 6 3S 3.23513 -2.12374 -0.99114 6.39324 0.40583 7 3PX -1.24288 1.21789 -1.19597 -1.83420 -0.46739 8 3PY -0.83136 1.76975 0.93965 -0.16306 0.36589 9 3PZ 0.00018 -0.00013 0.00020 0.00018 0.00005 10 4XX 0.26445 -0.10252 -0.51003 0.41190 0.78213 11 4YY 0.11349 0.11386 0.32870 0.02964 -0.79416 12 4ZZ -0.27894 0.02032 0.23230 -0.63339 -0.01640 13 4XY -0.30793 0.42633 -0.09058 0.60261 -0.39536 14 4XZ -0.00022 0.00002 0.00013 -0.00020 -0.00013 15 4YZ 0.00017 -0.00010 0.00004 -0.00012 0.00006 16 2 C 1S 0.02718 -0.06525 0.00577 0.09993 0.02439 17 2S 0.24171 -0.18133 -0.29763 0.30677 0.03990 18 2PX -0.30866 0.17373 -0.04476 -0.04661 0.10029 19 2PY -0.22552 -0.06326 -0.04608 0.12866 0.39398 20 2PZ 0.00003 -0.00002 0.00002 0.00002 0.00001 21 3S -2.06710 3.40272 0.27626 -5.78787 -0.98065 22 3PX 0.42706 -0.40580 -0.35285 2.34507 0.32001 23 3PY -1.04490 0.89966 1.48507 -0.27444 0.72311 24 3PZ -0.00010 -0.00004 0.00005 -0.00008 0.00002 25 4XX 0.23112 0.53348 -0.50243 -0.46945 -0.52503 26 4YY -0.28348 -0.32827 0.38894 0.07243 0.56910 27 4ZZ 0.13238 -0.34895 0.06305 0.47151 0.11112 28 4XY 0.53598 0.07359 0.28246 0.18709 -0.60628 29 4XZ 0.00010 -0.00010 0.00012 0.00010 0.00006 30 4YZ 0.00009 -0.00001 0.00001 -0.00007 0.00006 31 3 C 1S -0.01550 0.03516 0.02420 -0.08488 -0.00247 32 2S -0.27843 0.04884 -0.08162 -0.48794 0.05513 33 2PX -0.27127 0.06858 0.14949 -0.06640 0.37279 34 2PY -0.09760 -0.20805 -0.08743 0.08709 0.10953 35 2PZ 0.00002 -0.00002 -0.00001 0.00000 -0.00002 36 3S 1.80239 -2.67855 -0.60686 5.95589 0.03691 37 3PX -1.02591 0.93410 1.28545 0.17579 1.13034 38 3PY 0.99222 -1.09397 -0.37895 3.23951 0.18689 39 3PZ 0.00014 -0.00010 -0.00008 0.00018 -0.00004 40 4XX -0.06183 -0.01870 -0.49837 0.25762 -0.04017 41 4YY 0.11483 -0.33996 0.37353 0.15628 0.12517 42 4ZZ -0.07030 0.19911 0.12604 -0.38658 -0.01964 43 4XY -0.69708 0.23518 0.43244 0.14276 0.55873 44 4XZ 0.00007 0.00002 0.00011 -0.00005 0.00005 45 4YZ 0.00009 -0.00005 0.00000 0.00003 -0.00001 46 4 C 1S 0.04988 -0.01964 0.00480 0.07644 -0.00261 47 2S 0.08595 -0.31989 0.08282 0.41242 0.03278 48 2PX -0.17759 0.10238 0.33237 -0.05209 0.15214 49 2PY -0.14332 -0.29147 -0.39282 -0.10641 -0.17113 50 2PZ -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 51 3S -3.20778 1.77131 0.04117 -5.60416 0.06924 52 3PX -1.14137 1.83171 0.61763 -2.64381 0.64190 53 3PY -0.68738 -0.48919 -1.10926 -2.09878 -0.86321 54 3PZ -0.00001 -0.00017 -0.00015 -0.00002 -0.00013 55 4XX -0.32030 0.70982 0.43466 -0.08713 0.33227 56 4YY -0.09535 -0.63657 -0.44181 -0.27417 -0.31169 57 4ZZ 0.28484 -0.09290 0.03055 0.32889 -0.01390 58 4XY -0.12630 -0.01787 -0.25571 0.24046 -0.19614 59 4XZ 0.00008 -0.00007 -0.00003 0.00003 -0.00004 60 4YZ -0.00012 -0.00005 -0.00006 -0.00009 -0.00002 61 5 C 1S -0.01615 0.01370 -0.02726 -0.08310 0.00791 62 2S -0.26095 0.18435 0.12276 -0.43805 -0.02053 63 2PX -0.15898 -0.18274 0.14876 0.08368 -0.15786 64 2PY -0.15026 -0.42436 -0.08346 -0.08143 -0.24360 65 2PZ 0.00000 -0.00001 -0.00002 -0.00003 0.00000 66 3S 1.67731 -1.97161 1.08324 5.79652 -0.24602 67 3PX 0.69304 -1.65536 0.02491 3.05291 -0.59791 68 3PY -1.32939 -0.88963 -0.94404 -1.52370 -0.99110 69 3PZ -0.00016 0.00008 -0.00009 -0.00044 -0.00003 70 4XX -0.36010 -0.51428 -0.34411 0.08702 -0.27636 71 4YY 0.38497 0.46094 0.54303 0.32032 0.21159 72 4ZZ -0.07475 0.05093 -0.15232 -0.36753 0.04276 73 4XY -0.44298 -0.42625 0.05984 0.22242 -0.36287 74 4XZ -0.00004 0.00005 0.00002 -0.00005 0.00000 75 4YZ 0.00000 0.00011 0.00005 0.00005 0.00005 76 6 C 1S 0.03173 -0.04905 0.02150 0.08423 -0.00541 77 2S 0.22917 -0.04876 0.14434 0.49877 -0.06938 78 2PX -0.37097 -0.05586 0.13194 0.10686 -0.41040 79 2PY -0.04323 -0.22914 -0.06830 0.08676 0.04111 80 2PZ 0.00003 -0.00002 -0.00001 0.00000 0.00004 81 3S -1.91903 2.94077 -1.04766 -6.07196 0.41649 82 3PX -1.12562 -0.88875 -0.61907 -0.70558 -1.11081 83 3PY 1.24440 -1.72775 0.40503 3.08730 -0.10813 84 3PZ 0.00017 0.00003 0.00009 0.00027 0.00014 85 4XX -0.27216 0.25647 -0.32885 -0.23878 -0.09386 86 4YY 0.13885 0.10907 0.36967 -0.15676 0.00898 87 4ZZ 0.17288 -0.26323 0.08972 0.37260 -0.01126 88 4XY 0.68207 0.32209 -0.23517 0.00010 0.67229 89 4XZ -0.00003 -0.00002 0.00004 0.00007 0.00005 90 4YZ -0.00008 0.00000 0.00004 -0.00005 -0.00008 91 7 O 1S -0.00103 0.01286 -0.02278 0.04287 -0.00348 92 2S -0.10187 0.29147 -0.27604 0.45362 -0.00145 93 2PX 0.04525 -0.00680 -0.03466 0.04320 0.01402 94 2PY -0.03629 0.04232 -0.00289 0.07862 -0.02356 95 2PZ -0.00003 0.00002 0.00000 0.00001 0.00000 96 3S 0.34910 -1.15698 1.05315 -1.52787 0.04792 97 3PX -0.44644 0.64498 -0.25742 1.20897 -0.20064 98 3PY 0.07226 0.15482 -0.60163 0.47542 0.17717 99 3PZ 0.00023 -0.00020 0.00005 -0.00031 0.00006 100 4XX 0.10806 -0.28305 -0.12561 -0.46490 0.33660 101 4YY -0.11035 0.14583 0.28475 0.10684 -0.35287 102 4ZZ 0.01989 0.09790 -0.19940 0.39637 -0.00655 103 4XY 0.29433 -0.36145 0.44840 -0.74720 -0.09909 104 4XZ 0.00012 0.00003 -0.00005 0.00012 -0.00004 105 4YZ -0.00022 0.00011 -0.00009 0.00021 0.00002 106 8 N 1S -0.02568 0.04933 -0.04219 -0.02660 -0.01160 107 2S -0.04529 0.09470 -0.07045 -0.16142 -0.01675 108 2PX -0.02380 0.08003 -0.11274 -0.11284 -0.02484 109 2PY 0.01936 -0.04056 0.03347 -0.00389 0.00285 110 2PZ 0.00001 -0.00002 0.00006 0.00005 0.00001 111 3S 0.32241 -0.83974 0.91137 0.36333 0.25262 112 3PX -0.24379 0.50973 -0.50868 -0.40221 -0.14042 113 3PY 0.08043 -0.31799 0.15754 0.18885 0.14434 114 3PZ 0.00015 0.00005 0.00001 -0.00007 0.00001 115 4XX 0.22113 -0.13659 0.25512 0.36387 -0.10622 116 4YY -0.20167 0.09103 -0.15391 -0.12099 0.10338 117 4ZZ -0.14139 0.23333 -0.22715 -0.23691 -0.04384 118 4XY 0.02764 0.38965 -0.23927 -0.16179 -0.24347 119 4XZ -0.00002 0.00004 -0.00008 -0.00011 0.00002 120 4YZ -0.00015 -0.00021 -0.00010 -0.00004 0.00004 121 9 H 1S 0.26224 -0.10588 -0.02410 -0.14517 0.04088 122 2S 0.13804 -0.07947 0.00301 -0.14395 0.03338 123 10 H 1S 0.01218 0.02432 0.03036 0.03254 -0.00996 124 2S -0.00652 -0.04797 0.01607 0.00998 0.03809 125 11 H 1S 0.01189 0.02411 0.03014 0.03252 -0.00993 126 2S -0.00644 -0.04793 0.01632 0.00999 0.03802 127 12 H 1S -0.08470 0.16323 -0.17424 0.01893 0.00514 128 2S 0.24927 -0.31263 -0.09018 0.69254 0.03195 129 13 H 1S 0.17967 -0.07756 0.02006 -0.14700 0.02098 130 2S -0.36748 0.32059 -0.06181 -0.72092 -0.00355 131 14 H 1S 0.01715 -0.00643 0.11543 0.12538 -0.02705 132 2S 0.23937 -0.21679 0.04086 0.73626 -0.02714 133 15 H 1S -0.07432 0.02822 -0.18829 0.00394 0.00899 134 2S -0.27344 0.39722 0.02535 -0.67577 -0.05382 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.42522 3.85457 4.03005 4.09462 4.13018 1 1 C 1S -0.04608 0.03157 0.21234 -0.04595 0.04500 2 2S -0.22831 -0.10175 -1.95235 0.27131 -0.31275 3 2PX -0.20371 0.09045 0.09003 -0.05991 -0.08990 4 2PY -0.13563 -0.00175 0.03325 -0.04688 0.12663 5 2PZ 0.00003 -0.00002 -0.00001 0.00001 0.00001 6 3S 3.15156 -0.83329 0.78167 0.18477 0.00196 7 3PX -1.52887 -0.90447 -2.53492 -0.50319 -0.22005 8 3PY -1.31441 0.59672 -2.08964 -0.41149 -0.17634 9 3PZ 0.00016 0.00022 0.00038 0.00009 0.00002 10 4XX -0.09470 0.12946 1.06879 -0.15175 0.30403 11 4YY 0.32194 0.12266 1.08334 -0.10349 0.11259 12 4ZZ -0.17435 0.16687 0.92786 -0.15132 0.17568 13 4XY -0.72781 0.01230 0.13340 -0.04116 -0.02807 14 4XZ -0.00004 0.00002 -0.00003 0.00000 -0.00002 15 4YZ 0.00011 0.00001 -0.00001 0.00001 0.00000 16 2 C 1S 0.04537 -0.03742 0.12366 -0.11618 0.23002 17 2S 0.11161 0.05984 -0.44965 0.92274 -1.42764 18 2PX 0.14102 0.13475 -0.05662 -0.12165 0.04324 19 2PY -0.05966 -0.06198 -0.09367 -0.03958 0.05650 20 2PZ -0.00002 -0.00003 0.00002 0.00001 0.00000 21 3S -3.03967 -0.16168 -1.84775 -0.22411 -0.46566 22 3PX 2.16638 -0.84927 2.73050 0.68291 0.67506 23 3PY -1.00247 1.09559 -1.29732 -0.24730 -0.24195 24 3PZ -0.00012 0.00006 -0.00033 -0.00010 -0.00004 25 4XX 0.31671 0.10345 0.38237 -0.49101 0.91458 26 4YY -0.52502 -0.13569 0.22466 -0.47012 0.84986 27 4ZZ 0.17678 -0.10217 0.45418 -0.45686 0.88892 28 4XY -0.56647 -0.07976 0.06708 0.09184 -0.08199 29 4XZ -0.00007 -0.00006 0.00002 0.00001 -0.00001 30 4YZ 0.00002 0.00002 -0.00001 0.00000 0.00000 31 3 C 1S -0.06730 0.00241 -0.04355 -0.25722 0.23520 32 2S 0.00784 0.06669 0.09481 1.67004 -1.46646 33 2PX 0.00952 0.00130 -0.01075 -0.05101 -0.10321 34 2PY 0.09579 0.01324 -0.00032 0.03816 0.02774 35 2PZ 0.00001 0.00002 0.00000 0.00000 0.00001 36 3S 3.50803 -0.01487 2.06939 1.03686 -0.43380 37 3PX -0.31621 0.26062 -0.26969 -0.01711 0.05019 38 3PY 1.99438 -0.35300 1.33109 0.27242 0.14723 39 3PZ 0.00011 -0.00009 0.00014 0.00004 -0.00001 40 4XX 0.63611 0.08082 -0.15030 -0.92826 0.93030 41 4YY -0.48184 -0.10486 -0.07503 -0.97321 0.88113 42 4ZZ -0.28429 0.03163 -0.15498 -0.99346 0.91355 43 4XY 0.12162 -0.01818 -0.02532 -0.03057 -0.07871 44 4XZ -0.00006 -0.00001 0.00001 0.00000 -0.00001 45 4YZ -0.00003 -0.00001 0.00002 0.00001 0.00000 46 4 C 1S 0.06789 -0.01100 -0.04022 -0.27934 -0.03322 47 2S 0.00987 0.18302 0.33937 1.87245 0.19927 48 2PX -0.08485 0.01946 -0.02749 0.03917 -0.12656 49 2PY -0.05729 0.00748 -0.02275 0.01008 0.16129 50 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00002 51 3S -3.50262 -0.03413 -1.27809 0.31591 -0.09062 52 3PX -1.59548 -0.06503 -0.66048 -0.17959 0.02260 53 3PY -1.05602 -0.19364 -0.28728 -0.07348 -0.14661 54 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 55 4XX 0.11283 -0.08234 -0.17487 -1.05235 -0.24707 56 4YY -0.27718 -0.10244 -0.20629 -1.04211 -0.00137 57 4ZZ 0.28577 -0.03801 -0.18055 -1.08899 -0.13195 58 4XY 0.60789 0.03883 0.01534 -0.05133 0.05985 59 4XZ 0.00006 0.00001 0.00000 -0.00001 0.00001 60 4YZ -0.00011 -0.00001 -0.00001 0.00001 0.00001 61 5 C 1S -0.06998 -0.01669 0.00556 -0.21281 -0.27727 62 2S -0.00604 0.11880 -0.19629 1.41222 1.67538 63 2PX 0.07920 0.02338 -0.02367 0.01763 -0.00605 64 2PY -0.03808 -0.00791 -0.04688 -0.07796 0.08357 65 2PZ -0.00002 0.00000 0.00000 -0.00001 0.00001 66 3S 3.47297 0.29455 1.65532 0.76918 0.99543 67 3PX 1.69941 0.10626 0.81202 0.12661 0.15517 68 3PY -0.72815 -0.18279 -0.11026 0.03211 -0.12411 69 3PZ -0.00023 -0.00004 -0.00008 -0.00001 -0.00003 70 4XX -0.30031 -0.07067 0.03038 -0.84590 -1.00353 71 4YY 0.45613 -0.04258 0.08377 -0.72766 -1.07424 72 4ZZ -0.30019 -0.05837 0.04242 -0.81971 -1.07567 73 4XY 0.49464 0.01170 -0.03830 -0.00222 0.03902 74 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 0.00001 0.00001 0.00001 0.00000 76 6 C 1S 0.06489 0.01953 0.17371 -0.09772 -0.21526 77 2S -0.04416 0.07879 -0.91379 0.75479 1.33438 78 2PX -0.02172 0.00613 -0.11856 -0.07015 -0.12894 79 2PY 0.11188 -0.01657 0.02700 -0.05661 0.01672 80 2PZ 0.00002 0.00000 0.00001 0.00000 0.00002 81 3S -3.21084 -0.83264 -2.28855 -0.24487 0.36849 82 3PX 0.00176 -0.39023 0.24329 0.07624 0.06961 83 3PY 1.83604 0.37209 1.54086 0.39222 0.05019 84 3PZ 0.00009 0.00005 0.00003 0.00000 0.00000 85 4XX -0.63896 -0.01862 0.55495 -0.35338 -0.82007 86 4YY 0.49271 -0.00179 0.53462 -0.40753 -0.80192 87 4ZZ 0.27575 0.08369 0.67434 -0.37711 -0.83940 88 4XY -0.12655 0.01147 0.08917 0.06057 0.08809 89 4XZ 0.00012 0.00001 0.00002 0.00000 0.00001 90 4YZ 0.00001 0.00000 -0.00002 -0.00001 -0.00001 91 7 O 1S 0.00975 -0.19755 -0.39215 -0.06620 -0.02775 92 2S -0.02869 -0.11009 -0.40363 -0.07560 -0.02164 93 2PX -0.09052 -0.00427 0.16924 0.00589 0.01427 94 2PY -0.09338 0.05730 0.16937 0.01039 0.02125 95 2PZ 0.00000 0.00005 -0.00001 0.00000 0.00000 96 3S 0.39392 2.28758 5.22747 0.93621 0.37662 97 3PX -0.32606 0.08927 -0.68194 -0.18400 -0.02709 98 3PY 0.00469 -0.43289 -0.60853 -0.13754 -0.04514 99 3PZ 0.00017 -0.00023 0.00006 0.00002 0.00002 100 4XX 0.18097 -0.63658 -1.32415 -0.17626 -0.12544 101 4YY 0.01430 -0.63051 -1.32841 -0.21016 -0.09241 102 4ZZ 0.08016 -0.66480 -1.30724 -0.22597 -0.08296 103 4XY 0.25574 -0.04715 -0.03865 0.04476 -0.01021 104 4XZ 0.00002 -0.00007 -0.00002 -0.00001 0.00001 105 4YZ -0.00012 0.00009 0.00002 -0.00001 0.00000 106 8 N 1S 0.02863 -0.47963 0.16716 0.05172 0.02535 107 2S 0.02070 0.79184 -0.09613 -0.05041 0.06875 108 2PX 0.11921 0.10792 -0.02562 -0.05736 0.06423 109 2PY -0.01691 -0.00449 -0.00600 0.01614 -0.02199 110 2PZ -0.00005 -0.00010 0.00006 0.00000 0.00002 111 3S -0.97067 4.29555 -2.62772 -0.74682 -0.60661 112 3PX 0.40970 -0.62099 0.82967 0.18322 0.26381 113 3PY -0.16444 0.01484 -0.06571 -0.02216 -0.07912 114 3PZ -0.00012 0.00060 -0.00033 0.00000 -0.00017 115 4XX -0.18721 -1.48976 0.37197 0.22177 -0.09766 116 4YY 0.14513 -1.50938 0.55622 0.16458 0.07157 117 4ZZ 0.11274 -1.53813 0.50950 0.14803 0.08552 118 4XY 0.07816 0.00037 0.06408 -0.03229 0.09335 119 4XZ 0.00005 0.00006 0.00000 -0.00002 0.00002 120 4YZ 0.00015 -0.00005 -0.00010 -0.00003 -0.00001 121 9 H 1S 0.13562 -0.09223 0.03306 0.00285 0.01255 122 2S 0.10323 -0.51794 -0.29913 -0.02894 -0.01450 123 10 H 1S -0.01815 0.07544 0.00314 0.00609 0.00632 124 2S -0.03881 -0.51205 0.12777 0.02697 0.02302 125 11 H 1S -0.01784 0.07520 0.00304 0.00605 0.00635 126 2S -0.03891 -0.51205 0.12793 0.02690 0.02317 127 12 H 1S 0.26309 0.00339 0.05416 0.11839 -0.08186 128 2S 0.33320 -0.15299 0.31666 -0.13541 0.21882 129 13 H 1S -0.24717 -0.00912 -0.00111 0.12349 0.00932 130 2S -0.29912 -0.08525 -0.15958 -0.25944 -0.02714 131 14 H 1S 0.24154 0.02471 -0.00036 0.09730 0.11336 132 2S 0.27593 0.00568 0.14840 -0.16037 -0.15320 133 15 H 1S -0.26544 0.01214 -0.11716 0.03795 0.08702 134 2S -0.27276 -0.12635 -0.29665 -0.19661 -0.15358 131 132 133 134 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.22469 4.35231 4.44370 4.79141 1 1 C 1S -0.11544 0.06310 -0.27175 0.34238 2 2S 0.27160 -0.29986 1.26793 -1.40269 3 2PX -0.08946 -0.10757 -0.05913 -0.01954 4 2PY -0.04141 0.15846 -0.02133 -0.01167 5 2PZ 0.00002 0.00001 0.00002 0.00000 6 3S 0.36685 -0.37218 0.98208 -4.29128 7 3PX -2.69224 0.62654 -2.45113 3.71340 8 3PY -1.79102 0.00736 -1.78153 2.45024 9 3PZ 0.00045 -0.00010 0.00040 -0.00056 10 4XX -0.26540 0.37058 -1.12954 1.49119 11 4YY -0.17830 0.13765 -1.05556 1.49844 12 4ZZ -0.33945 0.21400 -0.90831 1.08248 13 4XY -0.11446 -0.03438 -0.09875 -0.05588 14 4XZ 0.00000 -0.00004 0.00006 -0.00008 15 4YZ 0.00003 0.00001 0.00003 0.00000 16 2 C 1S -0.17390 0.25397 0.04144 -0.24739 17 2S 1.35605 -1.54963 -0.12386 1.06136 18 2PX -0.02733 -0.10666 0.02695 0.13208 19 2PY 0.03098 -0.08351 0.16058 -0.10474 20 2PZ 0.00002 0.00000 0.00001 -0.00001 21 3S -0.80145 -1.22046 -0.81377 4.61014 22 3PX 2.19798 0.35752 1.76313 -3.66769 23 3PY -0.66663 -0.03869 -0.84129 1.29136 24 3PZ -0.00032 0.00001 -0.00025 0.00038 25 4XX -0.89009 1.23350 0.07192 -1.02839 26 4YY -0.78490 1.08000 0.20937 -1.19438 27 4ZZ -0.67982 0.94395 0.14971 -0.82271 28 4XY 0.01186 0.08440 -0.07816 -0.09282 29 4XZ 0.00002 -0.00002 0.00000 0.00003 30 4YZ -0.00001 0.00001 0.00000 0.00000 31 3 C 1S -0.00821 -0.23844 0.18689 0.16545 32 2S -0.01411 1.37180 -1.02831 -0.68287 33 2PX 0.21888 -0.08883 -0.08892 -0.01338 34 2PY 0.05956 -0.16164 0.14306 0.10520 35 2PZ -0.00001 0.00000 0.00001 0.00000 36 3S 1.88082 1.47046 -0.49984 -4.73475 37 3PX -0.22876 0.07207 0.03432 0.18910 38 3PY 0.98910 0.32711 0.18610 -2.25980 39 3PZ 0.00014 -0.00001 0.00005 -0.00017 40 4XX -0.06430 -1.12855 0.93960 0.86326 41 4YY 0.03676 -0.97257 0.72043 0.59932 42 4ZZ -0.00883 -0.88798 0.69312 0.53131 43 4XY 0.15123 -0.10034 -0.05740 0.05334 44 4XZ 0.00003 0.00001 -0.00001 -0.00002 45 4YZ 0.00001 0.00000 0.00002 -0.00001 46 4 C 1S 0.26832 0.00527 -0.25221 -0.16344 47 2S -1.43554 -0.07284 1.49926 0.61127 48 2PX 0.07718 0.09848 -0.13796 -0.09078 49 2PY 0.06365 -0.13919 -0.10010 -0.07826 50 2PZ 0.00000 -0.00002 -0.00001 0.00000 51 3S -2.30616 0.06292 1.60559 3.92986 52 3PX -0.75697 -0.03544 0.16166 1.58308 53 3PY -0.45014 0.19789 0.23996 1.00641 54 3PZ -0.00002 0.00003 0.00000 -0.00001 55 4XX 1.00758 0.15740 -1.12350 -0.63755 56 4YY 1.02823 -0.07072 -1.25277 -0.70405 57 4ZZ 1.01496 0.01910 -0.92029 -0.53756 58 4XY -0.02946 -0.04550 0.18429 0.11016 59 4XZ 0.00000 -0.00001 0.00003 0.00002 60 4YZ 0.00000 -0.00001 -0.00005 -0.00002 61 5 C 1S -0.00125 0.21675 0.22095 0.15471 62 2S -0.01557 -1.26427 -1.22000 -0.64266 63 2PX 0.13460 0.14737 0.13524 0.08042 64 2PY 0.18359 0.03755 -0.12356 -0.04332 65 2PZ 0.00000 -0.00001 -0.00003 -0.00001 66 3S 1.42712 -1.65356 -0.99687 -4.16385 67 3PX 0.52204 -0.41323 -0.11136 -1.68265 68 3PY -0.27068 0.06522 0.33412 0.59052 69 3PZ -0.00005 0.00005 0.00007 0.00020 70 4XX 0.09703 0.94803 0.85218 0.61232 71 4YY -0.08239 0.97540 1.12463 0.74188 72 4ZZ 0.01837 0.79956 0.81840 0.49744 73 4XY 0.11526 0.13865 0.08737 0.10147 74 4XZ 0.00000 -0.00001 0.00001 -0.00001 75 4YZ -0.00002 0.00000 0.00003 0.00001 76 6 C 1S -0.22622 -0.25656 -0.03177 -0.19667 77 2S 1.58563 1.42306 0.25744 0.79203 78 2PX 0.00236 0.05845 0.15919 -0.05358 79 2PY 0.06898 0.15655 0.02878 0.15101 80 2PZ 0.00001 0.00000 -0.00002 0.00002 81 3S -0.86250 2.06359 -0.79741 4.92082 82 3PX 0.10914 0.03426 0.02175 0.04766 83 3PY 1.32229 -0.62059 0.88169 -2.60221 84 3PZ -0.00001 -0.00004 -0.00001 -0.00010 85 4XX -0.98934 -1.20046 -0.13831 -1.04872 86 4YY -0.99970 -1.00000 -0.18893 -0.67586 87 4ZZ -0.86674 -0.95337 -0.11081 -0.65323 88 4XY -0.02157 -0.08215 -0.13989 0.01660 89 4XZ 0.00001 0.00002 -0.00001 0.00007 90 4YZ 0.00000 0.00000 0.00001 0.00000 91 7 O 1S -0.32177 0.03661 -0.23800 0.18129 92 2S -0.48612 0.09072 -0.53577 0.56643 93 2PX 0.06714 0.00162 0.01819 -0.00304 94 2PY 0.08299 -0.00523 0.02991 -0.00649 95 2PZ 0.00000 0.00000 0.00000 0.00000 96 3S 4.86091 -0.63723 4.07138 -3.71374 97 3PX -0.86967 0.12423 -0.94572 0.91312 98 3PY -0.76018 0.16217 -0.74659 0.69596 99 3PZ 0.00011 -0.00001 0.00016 -0.00017 100 4XX -0.90680 0.06243 -0.50076 0.29253 101 4YY -1.01780 0.09648 -0.67675 0.45572 102 4ZZ -1.09299 0.14175 -0.87192 0.69295 103 4XY 0.14906 -0.03818 0.23886 -0.22749 104 4XZ -0.00007 0.00003 -0.00011 0.00012 105 4YZ 0.00000 0.00000 -0.00002 0.00002 106 8 N 1S 0.09635 -0.01486 0.06961 -0.04183 107 2S -0.06932 0.12869 0.06270 -0.20411 108 2PX -0.08302 0.07215 -0.00427 -0.04717 109 2PY 0.03101 -0.02622 0.00736 0.00977 110 2PZ 0.00002 0.00001 0.00002 -0.00001 111 3S -1.79109 0.00869 -1.55103 1.74391 112 3PX 0.53633 0.10685 0.56004 -0.71172 113 3PY -0.09599 -0.07790 -0.10409 0.22874 114 3PZ -0.00008 -0.00009 -0.00016 0.00013 115 4XX 0.37119 -0.24506 0.11505 0.10823 116 4YY 0.32879 -0.08268 0.21922 -0.08395 117 4ZZ 0.25905 -0.00515 0.20054 -0.14420 118 4XY -0.03072 0.09549 0.04483 -0.10504 119 4XZ -0.00003 0.00005 -0.00001 -0.00004 120 4YZ -0.00006 -0.00002 -0.00005 0.00007 121 9 H 1S -0.02600 0.02714 -0.06169 0.08649 122 2S -0.18701 0.01082 -0.06760 -0.02434 123 10 H 1S 0.01291 0.00036 0.02106 -0.02097 124 2S 0.03307 -0.01343 0.02387 0.03367 125 11 H 1S 0.01285 0.00031 0.02102 -0.02083 126 2S 0.03302 -0.01324 0.02396 0.03351 127 12 H 1S 0.02435 0.08095 -0.03482 -0.10017 128 2S 0.19972 -0.12761 0.20268 -0.34300 129 13 H 1S -0.11518 -0.00267 0.06972 0.08740 130 2S 0.00358 0.03754 -0.17950 0.26891 131 14 H 1S 0.00964 -0.07229 -0.06714 -0.07189 132 2S 0.06601 0.11748 0.09003 -0.19300 133 15 H 1S 0.03994 0.08737 -0.03390 0.13003 134 2S -0.57316 -0.07234 -0.29856 0.44415 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.06732 0.34759 3 2PX 0.01457 -0.03282 0.39317 4 2PY 0.01014 -0.02012 -0.04888 0.42541 5 2PZ 0.00000 -0.00001 -0.00001 0.00003 0.34171 6 3S -0.16002 0.24903 -0.03404 -0.03279 -0.00001 7 3PX 0.03357 -0.02100 0.04623 -0.02995 -0.00001 8 3PY 0.03984 -0.05162 -0.04583 0.02338 0.00003 9 3PZ 0.00000 -0.00001 0.00001 0.00002 0.19349 10 4XX -0.01546 -0.00435 0.00083 0.01626 0.00000 11 4YY -0.01554 -0.00501 0.00550 -0.01348 0.00000 12 4ZZ -0.01010 -0.01805 -0.00435 -0.00272 0.00000 13 4XY 0.00070 -0.00087 0.02047 0.00812 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00401 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00392 16 2 C 1S 0.01720 -0.03559 -0.01215 0.08035 0.00000 17 2S -0.03694 0.06554 0.03072 -0.16181 -0.00002 18 2PX 0.00417 -0.00365 0.01756 0.01917 0.00001 19 2PY -0.07998 0.16871 0.04770 -0.31713 -0.00002 20 2PZ 0.00000 0.00001 0.00004 -0.00001 0.21448 21 3S 0.02623 -0.00894 -0.00801 -0.20504 0.00003 22 3PX -0.02417 0.01072 0.07653 0.01285 0.00004 23 3PY 0.00327 0.01442 0.02337 -0.12593 0.00000 24 3PZ 0.00000 0.00000 0.00002 0.00000 0.14843 25 4XX 0.00376 -0.00940 -0.00494 0.01660 0.00000 26 4YY -0.00730 0.01352 0.00239 -0.01016 0.00000 27 4ZZ 0.00138 -0.00364 -0.00005 0.00606 0.00000 28 4XY 0.00158 -0.00411 0.00959 0.00217 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00163 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01382 31 3 C 1S -0.00452 0.01168 -0.00056 -0.01700 -0.00001 32 2S 0.01122 -0.02592 0.00081 0.04138 0.00001 33 2PX 0.01174 -0.03175 0.00326 0.03352 0.00002 34 2PY 0.01406 -0.03563 -0.00050 0.04284 0.00001 35 2PZ 0.00000 -0.00001 -0.00001 0.00002 -0.01567 36 3S -0.01111 -0.01728 0.05088 0.07438 0.00006 37 3PX 0.01076 -0.02194 0.02503 0.02157 -0.00001 38 3PY -0.01047 -0.00116 0.02240 0.01448 0.00002 39 3PZ 0.00000 -0.00001 -0.00001 0.00002 -0.02700 40 4XX 0.00091 -0.00179 -0.00017 0.00395 0.00000 41 4YY -0.00213 0.00467 0.00093 -0.00982 0.00000 42 4ZZ -0.00009 0.00053 0.00022 -0.00011 0.00000 43 4XY -0.00074 0.00133 -0.00001 -0.00421 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01070 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00352 46 4 C 1S -0.00336 0.00548 -0.00703 -0.00314 0.00000 47 2S 0.00482 -0.01072 0.01548 0.00782 0.00000 48 2PX 0.00554 -0.01179 0.00530 0.02288 -0.00001 49 2PY 0.00536 -0.01198 0.02799 -0.01186 0.00001 50 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.13144 51 3S 0.03130 -0.03487 0.03605 0.00499 -0.00004 52 3PX 0.01390 -0.01406 -0.00015 0.00093 -0.00003 53 3PY 0.01016 -0.01286 0.01153 -0.00409 0.00001 54 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.10944 55 4XX 0.00018 -0.00055 -0.00167 0.00222 0.00000 56 4YY -0.00015 0.00032 0.00135 -0.00212 0.00000 57 4ZZ -0.00061 0.00067 -0.00011 0.00011 0.00000 58 4XY 0.00034 -0.00128 0.00069 -0.00044 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 61 5 C 1S -0.00398 0.01097 -0.01214 0.00400 0.00000 62 2S 0.00994 -0.02384 0.03298 -0.00909 -0.00001 63 2PX 0.01656 -0.04487 0.04173 -0.01622 -0.00001 64 2PY 0.00494 -0.01486 0.00718 -0.00096 0.00000 65 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00952 66 3S -0.01323 -0.00946 0.03694 0.02853 0.00001 67 3PX -0.00279 -0.01406 0.00923 0.01154 0.00001 68 3PY 0.00900 -0.01537 0.02616 0.01292 0.00000 69 3PZ 0.00000 0.00001 0.00000 -0.00002 -0.01903 70 4XX -0.00235 0.00527 -0.01077 0.00455 0.00000 71 4YY 0.00123 -0.00251 0.00540 -0.00223 0.00000 72 4ZZ -0.00008 0.00055 0.00061 0.00040 0.00000 73 4XY 0.00057 -0.00170 0.00133 -0.00112 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00693 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00911 76 6 C 1S 0.01783 -0.03689 0.06816 -0.03836 -0.00001 77 2S -0.03679 0.06545 -0.13508 0.08069 0.00002 78 2PX -0.07620 0.16655 -0.24891 0.14973 0.00007 79 2PY 0.03361 -0.06707 0.12833 -0.04480 -0.00003 80 2PZ 0.00001 -0.00003 0.00007 -0.00001 0.21107 81 3S 0.00905 0.03557 -0.12851 0.08316 0.00000 82 3PX -0.01700 0.04414 -0.07845 0.09330 0.00003 83 3PY -0.01432 -0.00480 0.04323 0.02487 0.00000 84 3PZ 0.00000 -0.00001 0.00004 0.00000 0.14306 85 4XX -0.00511 0.00878 -0.00207 0.00854 0.00000 86 4YY 0.00146 -0.00380 0.00599 -0.01102 0.00000 87 4ZZ 0.00177 -0.00453 0.00639 -0.00287 0.00000 88 4XY 0.00474 -0.01026 0.00985 0.00211 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01141 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00548 91 7 O 1S 0.00822 -0.00852 -0.03471 -0.02125 0.00001 92 2S -0.01077 0.01067 0.07608 0.05205 -0.00001 93 2PX 0.06428 -0.13199 -0.24054 -0.18028 0.00006 94 2PY 0.04826 -0.09808 -0.17954 -0.11633 0.00003 95 2PZ -0.00001 0.00003 0.00006 0.00002 0.09856 96 3S -0.01815 -0.01381 0.08429 0.02400 -0.00003 97 3PX 0.03873 -0.06827 -0.13534 -0.11272 0.00002 98 3PY 0.03265 -0.05891 -0.11127 -0.07963 0.00002 99 3PZ -0.00001 0.00001 0.00002 0.00002 0.04061 100 4XX -0.00181 0.00372 -0.00988 0.00818 0.00000 101 4YY -0.00196 0.00577 0.01356 -0.00072 0.00000 102 4ZZ 0.00488 -0.00551 -0.00536 -0.00131 0.00000 103 4XY -0.00753 0.01331 0.01484 0.00530 -0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00815 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01029 106 8 N 1S -0.00495 0.00982 0.00753 -0.01907 -0.00001 107 2S 0.00977 -0.02146 -0.01710 0.04332 0.00003 108 2PX -0.00469 0.00957 0.01254 -0.02938 0.00005 109 2PY 0.01749 -0.04211 -0.01664 0.06581 0.00007 110 2PZ -0.00001 0.00003 0.00000 -0.00004 -0.02985 111 3S 0.03101 -0.04646 -0.06822 0.09988 0.00006 112 3PX -0.00443 0.00031 0.02382 -0.00919 0.00008 113 3PY 0.01554 -0.03424 -0.01445 0.06364 0.00011 114 3PZ -0.00002 0.00004 0.00002 -0.00007 -0.01510 115 4XX 0.00042 -0.00125 -0.00062 0.00089 0.00000 116 4YY -0.00225 0.00437 0.00304 -0.00828 0.00000 117 4ZZ -0.00025 -0.00002 -0.00139 0.00041 -0.00001 118 4XY 0.00103 -0.00237 -0.00204 0.00669 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00709 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00724 121 9 H 1S 0.00994 -0.02337 -0.03845 -0.00261 0.00001 122 2S 0.01010 -0.02187 -0.06653 0.02038 0.00007 123 10 H 1S -0.00477 0.01151 0.00518 -0.02024 0.03231 124 2S -0.00561 0.01378 0.01023 -0.03159 0.04477 125 11 H 1S -0.00474 0.01146 0.00514 -0.02016 -0.03237 126 2S -0.00558 0.01373 0.01017 -0.03148 -0.04483 127 12 H 1S -0.00809 0.01828 0.00377 -0.03039 0.00000 128 2S -0.01625 0.03212 0.01048 -0.06619 -0.00001 129 13 H 1S 0.00007 -0.00020 -0.00491 -0.00198 0.00000 130 2S 0.00450 -0.00716 -0.00743 -0.00120 0.00000 131 14 H 1S -0.00904 0.02173 -0.03000 0.01573 0.00001 132 2S -0.01455 0.03124 -0.05839 0.02596 0.00001 133 15 H 1S 0.01121 -0.02443 0.04224 -0.03055 -0.00001 134 2S 0.02133 -0.03614 0.06170 -0.08423 -0.00002 6 7 8 9 10 6 3S 0.22253 7 3PX -0.01563 0.03726 8 3PY -0.05042 0.00042 0.03762 9 3PZ -0.00001 -0.00001 0.00001 0.11041 10 4XX -0.00179 -0.00279 -0.00357 0.00000 0.00214 11 4YY -0.00524 0.00170 0.00369 0.00000 -0.00133 12 4ZZ -0.01096 0.00150 0.00334 0.00000 0.00000 13 4XY -0.00221 -0.00234 -0.00149 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00000 -0.00190 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00204 0.00000 16 2 C 1S 0.00188 0.00109 -0.00558 0.00000 0.00385 17 2S 0.03745 -0.01217 -0.01175 -0.00001 -0.00913 18 2PX -0.00138 0.08047 -0.00183 -0.00002 0.00224 19 2PY 0.12338 0.03645 -0.02808 -0.00001 -0.01528 20 2PZ -0.00001 -0.00004 0.00002 0.11731 0.00000 21 3S -0.03436 -0.00678 0.03856 0.00002 -0.01632 22 3PX 0.00833 0.00208 -0.02111 0.00003 0.00271 23 3PY -0.00128 0.01521 0.00630 0.00000 -0.00750 24 3PZ -0.00001 -0.00002 0.00001 0.08241 0.00000 25 4XX -0.01174 0.00016 0.00463 0.00000 0.00064 26 4YY 0.01330 0.00011 -0.00441 0.00000 -0.00030 27 4ZZ -0.00166 0.00023 0.00049 0.00000 0.00033 28 4XY -0.00507 -0.00193 -0.00011 0.00001 0.00003 29 4XZ 0.00001 0.00000 0.00000 -0.00088 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00810 0.00000 31 3 C 1S 0.00330 0.01443 -0.00072 -0.00001 -0.00021 32 2S -0.02529 -0.02111 0.00894 0.00001 0.00072 33 2PX -0.01737 -0.05600 -0.01400 0.00002 0.00079 34 2PY -0.07272 -0.04822 0.03372 0.00002 0.00056 35 2PZ -0.00006 -0.00002 0.00001 -0.01733 0.00000 36 3S -0.02571 -0.03305 0.00035 0.00005 0.00247 37 3PX -0.01107 -0.01420 -0.01482 0.00000 0.00241 38 3PY -0.01513 -0.01814 0.00020 0.00002 0.00096 39 3PZ -0.00004 -0.00001 0.00001 -0.02040 0.00000 40 4XX -0.00162 -0.00025 0.00087 0.00000 0.00025 41 4YY 0.00448 0.00159 -0.00261 0.00000 -0.00046 42 4ZZ 0.00059 0.00091 0.00009 0.00000 0.00002 43 4XY 0.00208 -0.00346 -0.00029 0.00000 -0.00021 44 4XZ 0.00000 0.00000 0.00000 0.00635 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00171 0.00000 46 4 C 1S 0.02532 -0.01851 -0.00579 0.00000 -0.00005 47 2S -0.03463 0.02760 0.00681 -0.00001 -0.00020 48 2PX -0.03771 0.01115 0.01608 -0.00001 0.00121 49 2PY -0.04498 0.01641 -0.01716 0.00001 -0.00242 50 2PZ -0.00002 0.00001 -0.00001 -0.08673 0.00000 51 3S -0.04823 0.03627 0.00679 -0.00003 0.00010 52 3PX -0.01189 0.00497 0.00169 -0.00002 0.00117 53 3PY -0.02839 0.00218 0.00271 0.00001 -0.00198 54 3PZ -0.00001 0.00001 0.00000 -0.06980 0.00000 55 4XX 0.00000 -0.00270 0.00154 0.00000 0.00006 56 4YY 0.00111 0.00110 -0.00201 0.00000 0.00009 57 4ZZ 0.00147 -0.00067 -0.00020 0.00000 -0.00001 58 4XY -0.00123 -0.00141 -0.00128 0.00000 0.00031 59 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 5 C 1S -0.00429 0.00913 0.00851 0.00000 -0.00176 62 2S -0.01213 -0.00490 -0.01548 0.00000 0.00388 63 2PX -0.05928 0.00469 -0.04539 0.00000 0.01001 64 2PY 0.03410 -0.03740 0.00596 0.00001 0.00538 65 2PZ 0.00002 0.00001 0.00000 -0.01655 0.00000 66 3S 0.00467 -0.00750 -0.01926 0.00001 0.00512 67 3PX -0.02236 -0.00221 -0.00979 0.00001 0.00346 68 3PY -0.00569 -0.00978 0.00530 0.00001 0.00169 69 3PZ 0.00001 0.00001 0.00000 -0.01790 0.00000 70 4XX 0.00665 -0.00364 0.00097 0.00000 0.00024 71 4YY -0.00441 0.00261 0.00054 0.00000 -0.00027 72 4ZZ 0.00037 0.00064 0.00031 0.00000 -0.00018 73 4XY -0.00150 -0.00018 -0.00198 0.00000 0.00042 74 4XZ 0.00000 0.00000 0.00000 0.00369 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00550 0.00000 76 6 C 1S 0.00062 0.00474 0.00107 0.00000 -0.00500 77 2S 0.03368 -0.02791 -0.00423 0.00001 0.00879 78 2PX 0.11678 -0.02388 0.02443 0.00002 -0.00255 79 2PY -0.08447 0.04568 0.03878 -0.00001 -0.00919 80 2PZ -0.00002 0.00001 0.00001 0.11413 -0.00001 81 3S 0.01611 -0.00250 -0.00649 -0.00001 0.00857 82 3PX 0.02290 -0.00474 0.00763 0.00002 0.00151 83 3PY -0.01249 0.00194 0.00463 0.00000 0.00068 84 3PZ -0.00001 0.00000 0.00001 0.07796 -0.00001 85 4XX 0.00804 -0.00239 -0.00071 0.00000 0.00024 86 4YY -0.00612 0.00317 0.00065 0.00000 -0.00060 87 4ZZ -0.00237 0.00136 0.00019 0.00000 -0.00027 88 4XY -0.00792 0.00092 -0.00099 0.00000 0.00055 89 4XZ 0.00000 0.00000 0.00000 0.00677 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00279 0.00000 91 7 O 1S 0.01776 0.01395 -0.00728 0.00000 -0.00387 92 2S -0.03989 -0.04802 0.00066 0.00001 0.00802 93 2PX -0.07311 -0.02084 0.00910 0.00002 0.00526 94 2PY -0.10617 0.00789 0.11282 0.00000 -0.02392 95 2PZ 0.00006 0.00007 0.00000 0.06008 0.00002 96 3S -0.06287 -0.05954 0.00837 0.00000 0.00625 97 3PX -0.03329 -0.00581 0.00767 0.00000 0.00145 98 3PY -0.06753 0.00737 0.07284 0.00000 -0.01585 99 3PZ 0.00004 0.00004 0.00000 0.02614 0.00001 100 4XX 0.00196 -0.00223 0.00140 0.00000 0.00029 101 4YY 0.00634 0.00085 -0.00772 0.00000 0.00135 102 4ZZ -0.00344 0.00144 0.00289 0.00000 -0.00056 103 4XY 0.00911 0.00225 -0.00130 0.00000 -0.00080 104 4XZ 0.00000 0.00000 0.00000 -0.00465 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00604 0.00000 106 8 N 1S 0.02772 -0.00956 -0.01193 -0.00001 -0.00046 107 2S -0.05636 0.01760 0.02679 0.00002 0.00063 108 2PX -0.02786 -0.04462 0.01235 0.00006 -0.00362 109 2PY -0.10572 0.00731 0.03722 0.00006 -0.00061 110 2PZ 0.00006 -0.00007 0.00007 -0.02624 0.00000 111 3S -0.09572 0.02202 0.04718 0.00004 0.00239 112 3PX -0.03590 -0.03310 0.01215 0.00007 -0.00264 113 3PY -0.08118 0.00088 0.02750 0.00008 0.00073 114 3PZ 0.00009 -0.00002 0.00001 -0.01276 0.00000 115 4XX -0.00056 0.00073 0.00018 0.00000 -0.00009 116 4YY 0.00656 -0.00050 -0.00290 0.00000 -0.00003 117 4ZZ -0.00097 -0.00100 0.00128 0.00000 -0.00017 118 4XY 0.00134 -0.00108 -0.00095 0.00000 0.00050 119 4XZ -0.00001 0.00000 0.00000 -0.00387 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00472 0.00000 121 9 H 1S -0.01559 -0.02400 -0.02670 0.00001 0.01206 122 2S -0.02198 -0.01500 0.00270 0.00004 0.00405 123 10 H 1S 0.01629 -0.00149 -0.00384 0.02286 -0.00035 124 2S 0.02161 -0.00151 -0.00871 0.02842 -0.00073 125 11 H 1S 0.01616 -0.00158 -0.00370 -0.02290 -0.00035 126 2S 0.02152 -0.00158 -0.00862 -0.02846 -0.00073 127 12 H 1S 0.03711 0.02059 -0.02108 0.00000 -0.00120 128 2S 0.04589 0.02582 -0.02685 -0.00001 -0.00241 129 13 H 1S 0.01454 -0.00684 -0.00087 0.00000 0.00099 130 2S 0.01075 -0.01885 -0.00270 0.00001 0.00165 131 14 H 1S 0.04474 -0.01795 0.02298 0.00000 -0.00243 132 2S 0.04567 -0.01907 0.02618 0.00001 -0.00240 133 15 H 1S -0.04828 0.02278 0.01877 -0.00001 -0.00330 134 2S -0.05488 0.03022 0.02002 -0.00001 -0.00751 11 12 13 14 15 11 4YY 0.00189 12 4ZZ 0.00040 0.00125 13 4XY 0.00023 -0.00053 0.00264 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00065 0.00123 16 2 C 1S -0.00725 0.00155 0.00105 0.00000 0.00000 17 2S 0.01308 -0.00408 -0.00139 0.00000 0.00000 18 2PX -0.00175 0.00100 -0.01037 0.00000 0.00000 19 2PY 0.00699 -0.00516 -0.00573 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00372 -0.01813 21 3S 0.01938 0.00114 -0.00208 0.00000 0.00000 22 3PX -0.00143 -0.00197 0.00338 0.00000 -0.00001 23 3PY 0.00570 0.00040 -0.00131 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00404 -0.01335 25 4XX -0.00021 0.00033 -0.00015 0.00000 0.00000 26 4YY -0.00021 -0.00053 0.00009 0.00000 0.00000 27 4ZZ -0.00050 0.00023 0.00022 0.00000 0.00000 28 4XY 0.00021 -0.00006 0.00086 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00004 0.00040 30 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00001 31 3 C 1S -0.00059 0.00013 -0.00172 0.00000 0.00000 32 2S 0.00143 -0.00005 0.00350 0.00000 0.00000 33 2PX 0.00355 -0.00035 0.00690 0.00000 0.00000 34 2PY 0.00378 -0.00046 0.00627 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00440 -0.01091 36 3S -0.00075 -0.00140 0.00692 0.00000 0.00000 37 3PX -0.00040 0.00001 0.00345 0.00000 0.00000 38 3PY 0.00008 -0.00091 0.00318 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00383 -0.00748 40 4XX 0.00002 0.00002 0.00001 0.00000 0.00000 41 4YY 0.00013 -0.00011 -0.00021 0.00000 0.00000 42 4ZZ -0.00010 0.00002 -0.00012 0.00000 0.00000 43 4XY 0.00038 -0.00011 0.00027 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00026 -0.00070 45 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00034 46 4 C 1S -0.00025 -0.00037 0.00012 0.00000 0.00000 47 2S 0.00035 0.00034 -0.00059 0.00000 0.00000 48 2PX -0.00140 0.00002 -0.00063 0.00000 0.00000 49 2PY 0.00192 0.00017 0.00032 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00351 0.00325 51 3S 0.00148 0.00130 -0.00069 0.00000 0.00000 52 3PX -0.00088 0.00054 -0.00029 0.00000 0.00000 53 3PY 0.00222 0.00033 0.00056 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00394 0.00349 55 4XX 0.00008 -0.00002 0.00024 0.00000 0.00000 56 4YY -0.00012 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 58 4XY -0.00002 -0.00005 0.00035 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00043 60 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00042 61 5 C 1S 0.00094 0.00026 -0.00152 0.00000 0.00000 62 2S -0.00169 -0.00031 0.00336 0.00000 0.00000 63 2PX -0.00366 -0.00107 0.00555 0.00000 0.00000 64 2PY -0.00197 -0.00042 0.00349 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00936 0.00802 66 3S -0.00348 -0.00117 0.00554 0.00000 0.00000 67 3PX -0.00132 -0.00048 0.00261 0.00000 0.00000 68 3PY 0.00021 -0.00028 0.00319 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00621 0.00601 70 4XX -0.00048 -0.00016 -0.00030 0.00000 0.00000 71 4YY 0.00042 0.00009 -0.00008 0.00000 0.00000 72 4ZZ 0.00009 0.00002 -0.00005 0.00000 0.00000 73 4XY -0.00003 -0.00005 0.00009 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00057 -0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00054 -0.00008 76 6 C 1S 0.00182 0.00170 0.00529 0.00000 0.00000 77 2S -0.00537 -0.00406 -0.00990 0.00000 0.00000 78 2PX -0.00726 -0.00421 -0.01348 0.00000 0.00000 79 2PY 0.01284 0.00325 -0.00487 0.00000 0.00000 80 2PZ 0.00000 0.00001 0.00000 -0.01722 0.00174 81 3S -0.00718 -0.00158 -0.01375 0.00000 0.00001 82 3PX -0.00417 -0.00151 -0.00362 0.00000 0.00000 83 3PY 0.00182 -0.00070 0.00034 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01329 0.00064 85 4XX -0.00051 -0.00048 0.00050 0.00000 0.00000 86 4YY 0.00089 0.00021 -0.00043 0.00000 0.00000 87 4ZZ 0.00019 0.00026 0.00047 0.00000 0.00000 88 4XY -0.00004 0.00025 0.00073 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00039 90 4YZ 0.00000 0.00000 0.00000 0.00043 0.00003 91 7 O 1S -0.00128 0.00277 -0.00887 0.00000 0.00000 92 2S 0.00270 -0.00614 0.01927 0.00000 0.00000 93 2PX -0.00485 0.01214 -0.02422 0.00001 0.00001 94 2PY 0.02347 0.00900 -0.00084 0.00000 0.00000 95 2PZ 0.00000 -0.00001 0.00001 0.03219 0.02102 96 3S 0.00728 -0.00560 0.02496 0.00000 0.00000 97 3PX -0.00162 0.00685 -0.01405 0.00001 0.00001 98 3PY 0.01550 0.00554 -0.00049 0.00000 0.00000 99 3PZ 0.00000 -0.00001 0.00000 0.02447 0.01611 100 4XX -0.00030 -0.00015 -0.00017 0.00000 0.00000 101 4YY -0.00137 -0.00048 -0.00031 0.00000 0.00000 102 4ZZ 0.00032 0.00048 -0.00043 0.00000 0.00000 103 4XY 0.00049 -0.00089 0.00127 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00011 0.00005 105 4YZ 0.00000 0.00000 0.00000 -0.00150 -0.00088 106 8 N 1S -0.00060 -0.00045 0.00150 0.00000 0.00000 107 2S 0.00124 0.00094 -0.00264 0.00000 0.00000 108 2PX -0.00087 -0.00061 0.00826 0.00000 0.00000 109 2PY 0.00319 0.00014 -0.00428 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00086 0.00017 111 3S -0.00062 0.00230 -0.00561 0.00000 0.00000 112 3PX 0.00081 -0.00087 0.00648 0.00000 0.00000 113 3PY 0.00091 0.00018 -0.00229 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00184 0.00128 115 4XX 0.00044 -0.00001 -0.00024 0.00000 0.00000 116 4YY -0.00023 -0.00011 0.00020 0.00000 0.00000 117 4ZZ 0.00001 0.00005 0.00025 0.00000 0.00000 118 4XY -0.00040 0.00011 0.00010 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00013 0.00069 120 4YZ 0.00000 0.00000 0.00000 -0.00015 -0.00034 121 9 H 1S -0.00960 0.00084 -0.00639 -0.00001 0.00000 122 2S -0.00453 0.00181 -0.00601 -0.00001 0.00000 123 10 H 1S -0.00062 0.00004 0.00147 -0.00062 -0.00140 124 2S -0.00035 -0.00022 0.00095 -0.00068 -0.00219 125 11 H 1S -0.00062 0.00004 0.00148 0.00062 0.00140 126 2S -0.00035 -0.00022 0.00096 0.00068 0.00220 127 12 H 1S -0.00098 0.00003 -0.00232 0.00000 0.00000 128 2S -0.00047 -0.00024 -0.00292 0.00000 0.00000 129 13 H 1S 0.00013 -0.00003 0.00118 0.00000 0.00000 130 2S 0.00004 -0.00006 0.00254 0.00000 0.00000 131 14 H 1S -0.00012 0.00014 -0.00156 0.00000 0.00000 132 2S -0.00078 0.00008 -0.00302 0.00000 0.00000 133 15 H 1S 0.00716 0.00089 -0.00667 0.00000 0.00000 134 2S 0.00970 0.00211 -0.00401 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05108 17 2S -0.06234 0.33065 18 2PX 0.01255 -0.02419 0.37783 19 2PY -0.00435 0.00611 0.03019 0.41692 20 2PZ 0.00000 0.00000 0.00001 0.00001 0.38659 21 3S -0.16595 0.25301 -0.04818 0.07659 0.00003 22 3PX 0.01444 -0.00269 -0.00818 -0.00229 0.00011 23 3PY -0.01106 0.00594 -0.01134 0.13975 0.00005 24 3PZ -0.00001 0.00001 0.00005 0.00000 0.26679 25 4XX -0.01704 -0.00314 0.00859 -0.01594 0.00000 26 4YY -0.01658 -0.00389 -0.00407 0.01583 0.00000 27 4ZZ -0.01095 -0.01625 -0.00218 0.00043 0.00000 28 4XY -0.00035 0.00070 -0.01469 -0.00321 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00700 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00398 31 3 C 1S 0.01785 -0.03595 0.06260 0.04852 0.00000 32 2S -0.03658 0.06368 -0.12079 -0.09989 0.00000 33 2PX -0.06844 0.14426 -0.19654 -0.16963 0.00001 34 2PY -0.04735 0.09409 -0.15377 -0.09654 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00000 0.21958 36 3S 0.00532 0.02400 -0.18339 -0.09691 0.00008 37 3PX -0.01251 0.03122 -0.06759 -0.07188 0.00002 38 3PY 0.00100 0.02065 -0.07308 -0.02355 0.00004 39 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.14376 40 4XX -0.00310 0.00485 0.00301 -0.00732 0.00000 41 4YY -0.00005 -0.00085 -0.00035 0.01124 0.00000 42 4ZZ 0.00189 -0.00447 0.00612 0.00390 0.00000 43 4XY -0.00533 0.01082 -0.01096 -0.00301 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01362 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00749 46 4 C 1S -0.00368 0.00948 -0.01250 -0.00524 0.00000 47 2S 0.00926 -0.02085 0.03168 0.01296 0.00000 48 2PX 0.01658 -0.04186 0.04208 0.02128 0.00000 49 2PY -0.00097 0.00478 -0.00217 0.00311 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.04778 51 3S -0.00401 -0.01322 0.06090 -0.00481 -0.00003 52 3PX 0.00092 -0.01412 0.02786 0.00078 -0.00002 53 3PY -0.00820 0.01052 -0.02064 -0.00190 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05619 55 4XX -0.00193 0.00406 -0.00864 -0.00510 0.00000 56 4YY 0.00098 -0.00172 0.00398 0.00219 0.00000 57 4ZZ 0.00000 0.00034 0.00033 -0.00017 0.00000 58 4XY -0.00127 0.00288 -0.00416 -0.00310 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00860 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00742 61 5 C 1S -0.00322 0.00532 -0.00739 0.00171 0.00000 62 2S 0.00544 -0.01134 0.01751 -0.00396 0.00000 63 2PX 0.00623 -0.01329 0.01502 -0.01768 -0.00001 64 2PY -0.00489 0.00917 -0.02249 -0.01966 0.00002 65 2PZ 0.00000 0.00001 0.00000 0.00001 -0.13452 66 3S 0.02374 -0.02745 0.03007 -0.02236 0.00003 67 3PX 0.00930 -0.00922 -0.00081 -0.01413 0.00001 68 3PY -0.00438 0.00522 -0.00699 -0.01778 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 -0.10754 70 4XX 0.00021 -0.00073 -0.00092 -0.00235 0.00000 71 4YY -0.00023 0.00062 0.00053 0.00205 0.00000 72 4ZZ -0.00043 0.00049 0.00004 -0.00004 0.00000 73 4XY -0.00030 0.00091 -0.00088 -0.00164 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 76 6 C 1S -0.00455 0.01090 -0.00399 0.01609 0.00000 77 2S 0.01027 -0.02290 0.01044 -0.03977 -0.00001 78 2PX 0.01491 -0.03501 0.01165 -0.04006 -0.00001 79 2PY -0.01197 0.02811 -0.00780 0.03637 0.00000 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00898 81 3S 0.01174 -0.04334 0.06175 -0.05125 -0.00006 82 3PX 0.01527 -0.03064 0.03077 -0.04572 -0.00002 83 3PY 0.00277 0.00791 -0.01391 -0.02044 0.00002 84 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00297 85 4XX 0.00090 -0.00156 0.00002 -0.00265 0.00000 86 4YY -0.00162 0.00360 -0.00077 0.00821 0.00000 87 4ZZ -0.00020 0.00066 0.00038 0.00021 0.00000 88 4XY 0.00105 -0.00210 0.00141 -0.00629 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01097 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00210 91 7 O 1S -0.00081 0.00181 0.00408 0.00456 0.00000 92 2S 0.00387 -0.00788 -0.00771 -0.01645 -0.00001 93 2PX -0.00542 0.00875 0.00494 0.03301 -0.00004 94 2PY -0.02341 0.04461 0.01580 0.08792 0.00001 95 2PZ 0.00001 -0.00001 -0.00001 -0.00002 -0.11330 96 3S -0.00580 0.01900 -0.03849 -0.01592 -0.00002 97 3PX -0.00480 0.00690 0.02108 0.03292 -0.00005 98 3PY -0.01483 0.02888 0.01877 0.06644 0.00001 99 3PZ 0.00001 -0.00001 -0.00001 -0.00002 -0.10550 100 4XX 0.00136 -0.00311 0.00090 -0.00438 0.00000 101 4YY 0.00049 -0.00116 0.00096 0.00123 0.00000 102 4ZZ 0.00021 -0.00096 0.00050 -0.00091 0.00001 103 4XY -0.00093 0.00212 -0.00028 0.00493 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00419 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 106 8 N 1S 0.01035 -0.01483 -0.05055 0.02064 0.00001 107 2S -0.01822 0.02617 0.10519 -0.04217 -0.00003 108 2PX 0.06774 -0.14373 -0.29573 0.12667 0.00001 109 2PY -0.02337 0.04082 0.08962 -0.02493 -0.00007 110 2PZ -0.00001 0.00002 0.00006 -0.00004 0.02319 111 3S -0.00836 -0.00686 0.16141 -0.07294 -0.00003 112 3PX 0.03329 -0.07029 -0.20442 0.06974 0.00003 113 3PY -0.00636 0.00742 0.04513 -0.02512 -0.00005 114 3PZ -0.00002 0.00003 0.00008 -0.00001 -0.00111 115 4XX -0.00724 0.01324 0.00886 -0.00846 -0.00001 116 4YY 0.00261 -0.00483 -0.00761 0.00931 0.00001 117 4ZZ 0.00324 -0.00589 -0.00710 0.00315 0.00000 118 4XY 0.00178 -0.00191 -0.00108 -0.00979 0.00000 119 4XZ 0.00001 -0.00001 -0.00002 0.00001 -0.01415 120 4YZ 0.00000 0.00000 0.00001 0.00000 0.00571 121 9 H 1S 0.00896 -0.01936 -0.00779 -0.03098 0.00002 122 2S 0.00903 -0.02014 -0.02789 -0.02929 0.00005 123 10 H 1S 0.00988 -0.02245 -0.03360 0.02102 0.01702 124 2S 0.00906 -0.01640 -0.03514 0.03297 0.04117 125 11 H 1S 0.00988 -0.02245 -0.03364 0.02097 -0.01702 126 2S 0.00906 -0.01641 -0.03519 0.03287 -0.04124 127 12 H 1S 0.01204 -0.02605 0.03163 0.03786 0.00000 128 2S 0.01766 -0.03081 0.04664 0.08289 0.00002 129 13 H 1S -0.00901 0.02005 -0.02650 -0.01969 0.00000 130 2S -0.01424 0.02870 -0.05172 -0.03289 -0.00001 131 14 H 1S -0.00030 0.00033 -0.00530 0.00075 0.00000 132 2S 0.00205 -0.00329 -0.00850 -0.00190 0.00000 133 15 H 1S -0.00776 0.01686 -0.00311 0.03023 0.00000 134 2S -0.01394 0.02751 -0.00579 0.07167 0.00000 21 22 23 24 25 21 3S 0.31500 22 3PX -0.02884 0.03549 23 3PY 0.05124 -0.00967 0.06574 24 3PZ 0.00003 0.00007 0.00002 0.18873 25 4XX -0.00105 -0.00224 -0.00397 0.00000 0.00245 26 4YY -0.00490 0.00129 0.00383 0.00000 -0.00148 27 4ZZ -0.01081 0.00047 0.00013 0.00000 -0.00007 28 4XY 0.00253 0.00419 -0.00043 0.00000 0.00010 29 4XZ 0.00000 0.00000 0.00000 -0.00527 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00347 0.00000 31 3 C 1S 0.00416 -0.00476 0.00572 0.00000 -0.00363 32 2S 0.02730 -0.01335 -0.01318 -0.00001 0.00646 33 2PX 0.08763 0.04983 -0.06354 -0.00001 -0.00642 34 2PY 0.10824 -0.02940 -0.00388 -0.00001 0.00952 35 2PZ 0.00003 0.00005 0.00002 0.13803 0.00000 36 3S -0.01460 0.02550 -0.01559 0.00004 0.00519 37 3PX -0.00653 0.02180 -0.02485 0.00000 -0.00338 38 3PY 0.01425 0.00794 -0.00248 0.00002 0.00085 39 3PZ 0.00002 0.00004 0.00001 0.09067 0.00000 40 4XX 0.00369 -0.00157 -0.00288 0.00000 0.00046 41 4YY -0.00241 0.00229 0.00367 0.00000 -0.00088 42 4ZZ -0.00203 0.00062 0.00044 0.00000 -0.00014 43 4XY 0.01026 0.00076 -0.00143 0.00000 -0.00045 44 4XZ 0.00000 0.00000 0.00000 0.01026 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00491 0.00000 46 4 C 1S -0.00450 0.01593 -0.00606 0.00000 -0.00193 47 2S -0.01279 -0.01871 0.01118 0.00001 0.00428 48 2PX -0.05385 -0.03624 0.04138 0.00001 0.01123 49 2PY -0.05333 0.04346 0.01958 0.00000 -0.00374 50 2PZ -0.00001 -0.00003 0.00000 -0.05680 0.00000 51 3S -0.00610 -0.02051 0.00819 -0.00001 0.00290 52 3PX -0.02129 -0.01444 0.00957 -0.00001 0.00266 53 3PY 0.00631 0.01381 0.00985 0.00000 -0.00009 54 3PZ -0.00001 -0.00003 0.00000 -0.05589 0.00000 55 4XX 0.00591 -0.00205 -0.00155 0.00000 0.00031 56 4YY -0.00397 0.00224 -0.00010 0.00000 -0.00042 57 4ZZ 0.00009 0.00095 -0.00037 0.00000 -0.00017 58 4XY 0.00385 0.00048 -0.00261 0.00000 -0.00024 59 4XZ 0.00000 0.00000 0.00000 0.00558 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00537 0.00000 61 5 C 1S 0.02627 -0.01803 0.00196 0.00000 0.00010 62 2S -0.03920 0.02506 -0.00175 0.00000 -0.00059 63 2PX -0.04683 0.00295 -0.00995 -0.00001 0.00042 64 2PY 0.04708 -0.01684 -0.02020 0.00001 0.00222 65 2PZ 0.00000 -0.00005 0.00000 -0.10590 0.00000 66 3S -0.06847 0.02650 -0.01400 0.00002 0.00027 67 3PX -0.01566 -0.00326 -0.00478 0.00001 0.00175 68 3PY 0.01927 -0.00290 -0.00674 0.00001 0.00236 69 3PZ 0.00000 -0.00004 0.00000 -0.08258 0.00000 70 4XX -0.00058 -0.00210 -0.00239 0.00000 0.00028 71 4YY 0.00179 0.00058 0.00219 0.00000 -0.00006 72 4ZZ 0.00121 -0.00045 -0.00011 0.00000 -0.00003 73 4XY 0.00107 0.00106 -0.00167 0.00000 -0.00034 74 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00206 0.00000 76 6 C 1S 0.00869 0.00787 0.00900 0.00000 -0.00082 77 2S -0.03410 -0.00937 -0.02495 0.00000 0.00207 78 2PX -0.06137 -0.03169 -0.03522 0.00000 0.00400 79 2PY 0.08402 0.02283 0.05569 0.00000 -0.00229 80 2PZ 0.00003 0.00001 0.00001 0.01048 0.00000 81 3S -0.06199 -0.00463 -0.03368 -0.00004 0.00276 82 3PX -0.05123 -0.00603 -0.02399 0.00000 0.00441 83 3PY 0.00642 0.01163 0.00086 0.00001 0.00011 84 3PZ 0.00002 0.00001 0.00001 0.00787 0.00000 85 4XX -0.00428 0.00027 -0.00324 0.00000 0.00020 86 4YY 0.00641 0.00093 0.00585 0.00000 -0.00048 87 4ZZ 0.00120 0.00035 0.00042 0.00000 -0.00003 88 4XY -0.00321 0.00212 -0.00143 0.00000 0.00026 89 4XZ 0.00000 0.00000 0.00000 0.00803 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00128 0.00000 91 7 O 1S -0.01639 0.00188 -0.00645 0.00001 -0.00005 92 2S 0.01932 0.01027 0.00518 -0.00001 0.00042 93 2PX 0.03676 -0.04219 0.02297 -0.00004 -0.00134 94 2PY 0.24557 -0.09443 0.08264 0.00003 0.00216 95 2PZ -0.00005 -0.00008 -0.00004 -0.11512 0.00000 96 3S 0.06717 -0.00125 0.01653 -0.00003 -0.00143 97 3PX 0.02729 -0.02918 0.01896 -0.00005 -0.00192 98 3PY 0.16094 -0.05933 0.05640 0.00003 0.00128 99 3PZ -0.00005 -0.00006 -0.00003 -0.10062 0.00000 100 4XX -0.00273 -0.00159 -0.00198 0.00000 0.00025 101 4YY -0.01298 0.00650 -0.00272 0.00000 -0.00028 102 4ZZ 0.00308 -0.00222 0.00077 0.00001 0.00015 103 4XY 0.00009 0.00234 0.00058 0.00000 -0.00029 104 4XZ 0.00000 0.00000 0.00000 -0.00295 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00233 0.00000 106 8 N 1S -0.00610 0.01243 -0.00435 0.00000 -0.00811 107 2S 0.00945 -0.02429 0.00844 -0.00001 0.01755 108 2PX -0.03590 0.02573 0.06569 -0.00004 -0.00208 109 2PY 0.10485 0.03170 -0.02251 -0.00003 0.02016 110 2PZ -0.00004 0.00002 0.00010 -0.01143 -0.00001 111 3S -0.00572 -0.03949 0.00056 0.00001 0.02728 112 3PX 0.00672 0.02922 0.03673 0.00000 0.00131 113 3PY 0.05530 0.02249 -0.01652 -0.00002 0.01580 114 3PZ -0.00006 -0.00001 0.00005 -0.01588 -0.00002 115 4XX 0.00948 0.00005 -0.00421 0.00000 0.00015 116 4YY -0.00589 0.00000 0.00352 0.00001 -0.00132 117 4ZZ -0.00238 -0.00081 0.00254 -0.00001 0.00006 118 4XY -0.00554 -0.00020 -0.00417 0.00000 -0.00044 119 4XZ -0.00001 0.00000 0.00000 -0.00978 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00592 0.00000 121 9 H 1S -0.06097 0.01792 -0.02114 0.00002 0.00184 122 2S -0.02065 0.00403 -0.01335 0.00004 0.00425 123 10 H 1S -0.03344 -0.01326 0.02082 0.02567 -0.00201 124 2S -0.01936 -0.00209 0.01528 0.03794 -0.00474 125 11 H 1S -0.03334 -0.01320 0.02090 -0.02571 -0.00199 126 2S -0.01931 -0.00209 0.01531 -0.03802 -0.00473 127 12 H 1S -0.05128 0.01872 0.00493 0.00000 -0.00511 128 2S -0.05023 0.02140 0.01890 0.00001 -0.00848 129 13 H 1S 0.04893 -0.00443 -0.02775 0.00000 -0.00243 130 2S 0.05319 -0.00012 -0.03025 -0.00001 -0.00245 131 14 H 1S 0.01562 -0.00285 -0.00180 0.00000 0.00131 132 2S 0.01563 -0.01566 -0.00235 0.00000 0.00262 133 15 H 1S 0.04930 0.01191 0.03662 0.00000 -0.00206 134 2S 0.07129 0.00807 0.05567 0.00000 -0.00375 26 27 28 29 30 26 4YY 0.00181 27 4ZZ 0.00047 0.00099 28 4XY -0.00025 0.00006 0.00170 29 4XZ 0.00000 0.00000 0.00000 0.00079 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00075 31 3 C 1S 0.00026 0.00177 -0.00578 0.00000 0.00000 32 2S -0.00250 -0.00420 0.01107 0.00000 0.00000 33 2PX -0.00110 -0.00408 0.01098 0.00000 0.00000 34 2PY -0.01320 -0.00403 0.00160 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01129 -0.00682 36 3S -0.00206 -0.00167 0.01710 -0.00001 0.00000 37 3PX 0.00077 -0.00041 0.00316 0.00000 0.00000 38 3PY -0.00282 -0.00048 0.00233 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00775 -0.00528 40 4XX -0.00059 -0.00025 -0.00042 0.00000 0.00000 41 4YY 0.00102 0.00008 0.00031 0.00000 0.00000 42 4ZZ 0.00002 0.00026 -0.00049 0.00000 0.00000 43 4XY -0.00001 -0.00035 0.00036 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00043 45 4YZ 0.00000 0.00000 0.00000 -0.00028 0.00000 46 4 C 1S 0.00122 0.00016 0.00067 0.00000 0.00000 47 2S -0.00229 -0.00007 -0.00154 0.00000 0.00000 48 2PX -0.00481 -0.00066 -0.00182 0.00000 0.00000 49 2PY 0.00192 0.00019 0.00099 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00661 -0.00952 51 3S -0.00249 0.00009 -0.00431 0.00000 0.00000 52 3PX -0.00106 -0.00003 -0.00223 0.00000 0.00000 53 3PY -0.00070 -0.00026 0.00232 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00407 -0.00720 55 4XX -0.00034 -0.00018 0.00034 0.00000 0.00000 56 4YY 0.00040 0.00009 -0.00005 0.00000 0.00000 57 4ZZ 0.00009 0.00003 -0.00001 0.00000 0.00000 58 4XY -0.00014 -0.00003 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00040 -0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00016 0.00013 61 5 C 1S -0.00019 -0.00032 -0.00007 0.00000 0.00000 62 2S 0.00047 0.00034 0.00040 0.00000 0.00000 63 2PX -0.00076 -0.00001 0.00082 0.00000 0.00000 64 2PY -0.00204 -0.00033 0.00133 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00013 66 3S 0.00087 0.00079 0.00053 0.00000 0.00000 67 3PX -0.00134 0.00002 0.00069 0.00000 0.00000 68 3PY -0.00226 -0.00029 0.00139 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00058 -0.00036 70 4XX -0.00005 -0.00003 -0.00027 0.00000 0.00000 71 4YY -0.00006 0.00000 0.00011 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00011 0.00002 0.00015 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00033 75 4YZ 0.00000 0.00000 0.00000 0.00030 0.00059 76 6 C 1S 0.00005 0.00001 0.00141 0.00000 0.00000 77 2S -0.00005 0.00014 -0.00289 0.00000 0.00000 78 2PX 0.00135 0.00020 -0.00718 0.00000 0.00000 79 2PY -0.00136 0.00021 0.00475 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00192 0.01124 81 3S -0.00070 0.00089 -0.00418 0.00000 0.00000 82 3PX -0.00149 0.00039 -0.00225 0.00000 0.00000 83 3PY -0.00071 -0.00006 0.00212 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00190 0.00810 85 4XX 0.00010 0.00001 -0.00006 0.00000 0.00000 86 4YY 0.00016 -0.00008 0.00015 0.00000 0.00000 87 4ZZ -0.00007 0.00001 0.00012 0.00000 0.00000 88 4XY -0.00037 0.00011 0.00034 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00046 90 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00022 91 7 O 1S -0.00109 -0.00018 -0.00043 0.00000 0.00000 92 2S 0.00168 0.00089 0.00069 0.00000 0.00000 93 2PX -0.00108 -0.00084 -0.00788 0.00000 0.00000 94 2PY -0.00462 -0.00147 -0.00481 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00221 0.00193 96 3S 0.00179 0.00031 0.00055 0.00001 0.00000 97 3PX 0.00039 -0.00045 -0.00626 0.00001 0.00000 98 3PY -0.00267 -0.00101 -0.00308 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00193 0.00007 100 4XX 0.00000 0.00010 -0.00034 0.00000 0.00000 101 4YY 0.00040 0.00000 0.00034 0.00000 0.00000 102 4ZZ -0.00025 0.00005 -0.00008 0.00000 0.00000 103 4XY 0.00039 -0.00006 0.00039 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00035 105 4YZ 0.00000 0.00000 0.00000 -0.00009 -0.00030 106 8 N 1S 0.00386 0.00239 0.00288 0.00000 0.00000 107 2S -0.00807 -0.00483 -0.00588 -0.00001 0.00000 108 2PX 0.00492 0.00826 0.01838 -0.00001 0.00000 109 2PY -0.01788 -0.00507 0.01539 -0.00002 0.00000 110 2PZ 0.00001 0.00000 -0.00002 0.01491 -0.00641 111 3S -0.01421 -0.00501 -0.00663 -0.00002 0.00001 112 3PX 0.00036 0.00407 0.01630 -0.00001 0.00000 113 3PY -0.01300 -0.00277 0.01185 -0.00002 0.00000 114 3PZ 0.00001 0.00000 -0.00002 0.00820 -0.00318 115 4XX -0.00057 -0.00064 -0.00016 0.00000 0.00000 116 4YY 0.00121 0.00042 -0.00037 0.00000 0.00000 117 4ZZ 0.00019 0.00029 0.00014 0.00000 0.00000 118 4XY 0.00015 0.00020 -0.00034 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00022 -0.00011 120 4YZ 0.00000 0.00000 0.00000 -0.00114 0.00059 121 9 H 1S -0.00068 0.00020 0.00035 0.00000 0.00000 122 2S -0.00307 0.00024 0.00270 -0.00001 0.00000 123 10 H 1S 0.00434 0.00123 -0.00429 -0.00787 0.00361 124 2S 0.00449 0.00148 -0.00137 -0.00527 0.00310 125 11 H 1S 0.00432 0.00122 -0.00427 0.00788 -0.00362 126 2S 0.00447 0.00148 -0.00136 0.00529 -0.00310 127 12 H 1S 0.00840 0.00078 0.00411 0.00000 0.00000 128 2S 0.01000 0.00157 0.00074 0.00000 0.00000 129 13 H 1S 0.00007 -0.00005 0.00070 0.00000 0.00000 130 2S -0.00035 -0.00028 0.00214 0.00000 0.00000 131 14 H 1S -0.00030 -0.00001 -0.00078 0.00000 0.00000 132 2S -0.00098 -0.00012 -0.00163 0.00000 0.00000 133 15 H 1S -0.00009 -0.00003 0.00196 0.00000 0.00000 134 2S 0.00099 -0.00027 0.00186 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05301 32 2S -0.06323 0.32826 33 2PX 0.00022 -0.00672 0.42353 34 2PY -0.00040 0.00667 -0.00329 0.41811 35 2PZ 0.00000 0.00001 0.00001 0.00001 0.33361 36 3S -0.17967 0.27526 0.07190 0.01560 0.00005 37 3PX -0.00225 0.00192 0.13807 -0.00510 0.00001 38 3PY -0.00009 -0.02113 0.03789 0.12536 0.00002 39 3PZ 0.00000 0.00001 0.00003 0.00001 0.22911 40 4XX -0.01670 -0.00367 -0.00219 0.01236 0.00000 41 4YY -0.02060 0.00271 0.00418 -0.02042 0.00000 42 4ZZ -0.01114 -0.01621 -0.00091 0.00049 0.00000 43 4XY 0.00057 -0.00118 0.01613 0.00596 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00022 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00749 46 4 C 1S 0.01699 -0.03484 0.07219 -0.03312 0.00000 47 2S -0.03450 0.06122 -0.14799 0.06537 0.00001 48 2PX -0.07303 0.15143 -0.25907 0.12279 0.00003 49 2PY 0.03290 -0.07434 0.12913 -0.04142 -0.00003 50 2PZ 0.00001 -0.00002 0.00004 -0.00003 0.21287 51 3S 0.00733 0.01917 -0.13408 0.06677 -0.00002 52 3PX -0.00648 0.03348 -0.07987 0.02761 0.00000 53 3PY 0.00838 -0.01313 0.05605 0.00238 -0.00001 54 3PZ 0.00000 0.00000 0.00001 -0.00001 0.13780 55 4XX -0.00492 0.00873 -0.00013 0.01001 0.00000 56 4YY 0.00137 -0.00436 0.00531 -0.01175 0.00000 57 4ZZ 0.00187 -0.00434 0.00578 -0.00319 0.00000 58 4XY 0.00441 -0.00852 0.01019 0.00456 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01129 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00558 61 5 C 1S -0.00337 0.00944 -0.01000 0.01121 0.00000 62 2S 0.00923 -0.02220 0.02652 -0.02857 0.00000 63 2PX 0.00758 -0.01797 0.01922 -0.01198 0.00000 64 2PY -0.01289 0.03608 -0.03385 0.03304 0.00001 65 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.01761 66 3S -0.00780 -0.00553 0.01818 -0.05172 0.00000 67 3PX -0.00880 0.00842 -0.01035 0.01744 0.00000 68 3PY -0.00387 0.01555 -0.01485 0.03514 0.00001 69 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.02535 70 4XX -0.00068 0.00198 -0.00255 0.00186 0.00000 71 4YY -0.00021 0.00042 -0.00251 0.00218 0.00000 72 4ZZ 0.00016 0.00005 0.00019 -0.00032 0.00000 73 4XY 0.00208 -0.00448 0.00892 -0.00530 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00221 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01118 76 6 C 1S -0.00274 0.00437 -0.00370 0.00677 0.00000 77 2S 0.00433 -0.00863 0.00760 -0.01379 0.00000 78 2PX -0.00228 0.00484 -0.02439 -0.00054 -0.00001 79 2PY -0.00761 0.01588 -0.00787 0.02406 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.12975 81 3S 0.02429 -0.03295 0.00240 -0.05738 -0.00001 82 3PX -0.00190 0.00466 -0.01634 -0.00373 0.00000 83 3PY -0.01480 0.02121 0.00539 0.02221 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 -0.10845 85 4XX -0.00033 0.00090 -0.00062 0.00023 0.00000 86 4YY 0.00040 -0.00122 0.00017 -0.00033 0.00000 87 4ZZ -0.00036 0.00041 -0.00026 0.00018 0.00000 88 4XY -0.00001 0.00001 0.00288 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00057 91 7 O 1S 0.00017 -0.00106 -0.00180 -0.00323 0.00000 92 2S -0.00043 0.00216 0.00373 0.00601 -0.00001 93 2PX 0.00679 -0.01667 -0.02452 -0.01897 -0.00002 94 2PY 0.00796 -0.01476 -0.02445 -0.02474 0.00001 95 2PZ 0.00000 0.00001 0.00000 0.00001 -0.00835 96 3S -0.00293 0.00550 0.02544 0.03077 -0.00001 97 3PX 0.00762 -0.01686 -0.03323 -0.02074 -0.00003 98 3PY 0.00623 -0.01239 -0.01881 -0.02769 0.00001 99 3PZ 0.00000 0.00001 0.00001 0.00001 -0.00541 100 4XX 0.00001 0.00004 -0.00077 -0.00062 0.00000 101 4YY 0.00011 -0.00028 -0.00071 -0.00071 0.00000 102 4ZZ 0.00000 -0.00009 -0.00005 -0.00092 0.00000 103 4XY 0.00010 -0.00006 0.00019 -0.00027 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00144 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 106 8 N 1S -0.00171 0.00199 0.00919 -0.00219 -0.00002 107 2S 0.00426 -0.00582 -0.01998 0.00333 0.00004 108 2PX -0.02297 0.04607 0.08453 0.01948 0.00005 109 2PY -0.01179 0.02769 0.03042 0.00168 0.00007 110 2PZ 0.00001 -0.00004 -0.00005 -0.00003 -0.03601 111 3S 0.00339 0.00342 -0.07835 0.02179 0.00011 112 3PX -0.01975 0.03829 0.09944 0.01777 0.00008 113 3PY -0.01160 0.02831 0.02209 0.00646 0.00005 114 3PZ 0.00002 -0.00004 -0.00008 -0.00004 -0.02972 115 4XX -0.00052 0.00114 0.00481 0.00139 -0.00001 116 4YY 0.00097 -0.00208 -0.00253 -0.00306 0.00000 117 4ZZ -0.00007 0.00005 0.00046 0.00036 -0.00001 118 4XY -0.00029 0.00043 0.00212 0.00111 0.00000 119 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00786 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00547 121 9 H 1S -0.00302 0.00533 0.00799 0.00566 0.00001 122 2S -0.00735 0.01498 0.02594 0.01029 0.00004 123 10 H 1S 0.00285 -0.00627 -0.00866 -0.00013 0.03128 124 2S 0.00146 -0.00344 -0.00423 -0.01035 0.02726 125 11 H 1S 0.00283 -0.00623 -0.00858 -0.00011 -0.03135 126 2S 0.00144 -0.00341 -0.00415 -0.01028 -0.02737 127 12 H 1S -0.05988 0.11291 0.02577 -0.26581 -0.00001 128 2S -0.01255 0.02280 0.02696 -0.24531 -0.00001 129 13 H 1S 0.01295 -0.02772 0.04702 -0.00071 0.00000 130 2S 0.01695 -0.03096 0.09114 0.00429 0.00001 131 14 H 1S -0.00870 0.02037 -0.03005 0.01697 0.00000 132 2S -0.01470 0.03187 -0.05495 0.03969 0.00001 133 15 H 1S -0.00060 0.00104 -0.00064 0.00505 0.00000 134 2S 0.00347 -0.00647 -0.00610 -0.00215 0.00000 36 37 38 39 40 36 3S 0.31135 37 3PX 0.02675 0.05710 38 3PY 0.01101 0.01441 0.05114 39 3PZ 0.00005 0.00001 0.00001 0.15894 40 4XX -0.00549 -0.00074 0.00283 0.00000 0.00113 41 4YY 0.00527 0.00191 -0.00492 0.00000 -0.00089 42 4ZZ -0.01233 -0.00074 0.00114 0.00000 0.00031 43 4XY 0.00088 0.00411 0.00265 0.00000 0.00019 44 4XZ 0.00000 0.00000 0.00000 -0.00022 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00484 0.00000 46 4 C 1S 0.01427 0.01283 0.00358 0.00000 -0.00490 47 2S 0.00837 -0.03387 0.01134 0.00000 0.00801 48 2PX 0.10794 -0.07542 0.00723 0.00001 -0.00267 49 2PY -0.00421 0.06882 0.02995 -0.00001 -0.00760 50 2PZ -0.00004 0.00002 -0.00002 0.14240 0.00000 51 3S -0.04309 -0.02425 0.00775 -0.00003 0.00860 52 3PX 0.00984 -0.02065 -0.00413 -0.00001 -0.00077 53 3PY 0.01559 0.02211 0.01402 0.00000 -0.00268 54 3PZ -0.00003 0.00001 -0.00002 0.09342 0.00000 55 4XX 0.00636 -0.00113 0.00148 0.00000 0.00049 56 4YY -0.00293 0.00259 -0.00232 0.00000 -0.00040 57 4ZZ -0.00173 0.00126 -0.00056 0.00000 -0.00035 58 4XY -0.00861 0.00342 0.00218 0.00000 0.00061 59 4XZ 0.00000 0.00000 0.00000 0.00773 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00443 0.00000 61 5 C 1S -0.01054 -0.00785 -0.00880 0.00000 0.00087 62 2S -0.00221 0.01902 0.00473 0.00000 -0.00177 63 2PX -0.06008 0.03569 -0.00888 0.00000 -0.00009 64 2PY 0.01190 -0.03689 -0.02007 0.00001 0.00212 65 2PZ -0.00005 0.00000 -0.00003 -0.02711 0.00000 66 3S 0.01648 0.01517 -0.00403 0.00000 -0.00303 67 3PX -0.00641 0.00389 0.00091 0.00000 0.00041 68 3PY 0.01069 -0.01227 0.00161 0.00001 0.00143 69 3PZ -0.00005 0.00000 -0.00002 -0.02682 0.00000 70 4XX 0.00114 -0.00285 -0.00075 0.00000 0.00005 71 4YY 0.00000 0.00037 0.00114 0.00000 0.00022 72 4ZZ -0.00021 -0.00025 -0.00039 0.00000 0.00002 73 4XY -0.00545 0.00363 -0.00145 0.00000 0.00009 74 4XZ 0.00000 0.00000 0.00000 -0.00221 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00799 0.00000 76 6 C 1S 0.02128 -0.00323 0.01136 0.00000 -0.00023 77 2S -0.02911 0.00493 -0.01541 0.00000 0.00073 78 2PX 0.01051 -0.02512 0.00114 -0.00001 0.00037 79 2PY 0.05064 0.00247 0.01480 0.00000 -0.00008 80 2PZ 0.00001 0.00000 0.00000 -0.11011 0.00000 81 3S -0.05193 0.00749 -0.02453 0.00000 0.00122 82 3PX 0.00956 -0.00771 0.00011 0.00000 0.00002 83 3PY 0.03376 0.00538 0.00868 0.00000 0.00061 84 3PZ 0.00001 0.00000 0.00000 -0.08853 0.00000 85 4XX 0.00211 -0.00137 0.00012 0.00000 0.00004 86 4YY -0.00087 0.00132 0.00053 0.00000 -0.00018 87 4ZZ 0.00096 -0.00020 0.00033 0.00000 0.00002 88 4XY 0.00074 0.00248 0.00047 0.00000 0.00002 89 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 91 7 O 1S 0.00494 -0.00068 0.00366 0.00000 0.00016 92 2S -0.00009 0.00033 -0.00180 -0.00001 -0.00013 93 2PX -0.05359 -0.01130 -0.01428 -0.00002 -0.00022 94 2PY -0.10405 -0.05031 -0.05426 0.00001 -0.00289 95 2PZ -0.00005 0.00000 -0.00002 -0.00539 0.00000 96 3S -0.01597 0.00763 -0.00096 -0.00001 -0.00002 97 3PX -0.04850 -0.01261 -0.01505 -0.00002 0.00008 98 3PY -0.06891 -0.03456 -0.03825 0.00001 -0.00223 99 3PZ -0.00003 0.00000 -0.00002 -0.00192 0.00000 100 4XX -0.00081 -0.00079 -0.00074 0.00000 0.00005 101 4YY 0.00586 0.00213 0.00298 0.00000 0.00008 102 4ZZ -0.00165 -0.00066 -0.00118 0.00000 -0.00003 103 4XY 0.00177 -0.00005 0.00049 0.00000 -0.00008 104 4XZ 0.00000 0.00000 0.00000 0.00138 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 106 8 N 1S 0.00543 0.00778 0.00517 -0.00001 -0.00114 107 2S -0.01009 -0.01718 -0.00952 0.00003 0.00189 108 2PX 0.16923 0.01464 0.04461 0.00007 -0.01066 109 2PY 0.08155 -0.03996 0.00258 0.00007 -0.00169 110 2PZ -0.00007 0.00008 -0.00001 -0.02898 0.00001 111 3S -0.00869 -0.04551 -0.01387 0.00008 0.00270 112 3PX 0.13852 0.01530 0.03555 0.00009 -0.00730 113 3PY 0.07497 -0.02766 0.00538 0.00006 -0.00163 114 3PZ -0.00011 0.00005 -0.00002 -0.02217 0.00001 115 4XX -0.00321 0.00092 -0.00100 0.00000 0.00046 116 4YY -0.00193 0.00126 0.00003 0.00000 -0.00024 117 4ZZ 0.00248 -0.00001 0.00071 -0.00001 -0.00026 118 4XY -0.00167 0.00249 0.00010 0.00000 0.00026 119 4XZ 0.00001 0.00000 0.00000 -0.00520 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00389 0.00000 121 9 H 1S 0.03020 0.00958 0.01443 0.00001 0.00046 122 2S 0.04009 0.00286 0.01058 0.00004 -0.00067 123 10 H 1S -0.00911 0.00819 0.00134 0.02319 -0.00042 124 2S -0.00357 0.00680 0.00015 0.01924 -0.00104 125 11 H 1S -0.00894 0.00823 0.00137 -0.02325 -0.00043 126 2S -0.00349 0.00684 0.00017 -0.01932 -0.00104 127 12 H 1S 0.10013 0.01368 -0.08252 0.00000 -0.01016 128 2S 0.02242 0.01670 -0.06747 -0.00001 -0.00932 129 13 H 1S -0.05066 0.00744 -0.00297 0.00001 0.00779 130 2S -0.03886 0.01963 0.00104 0.00001 0.00543 131 14 H 1S 0.04082 -0.03047 0.00258 0.00000 -0.00001 132 2S 0.03926 -0.03938 0.00354 0.00000 0.00079 133 15 H 1S 0.01299 0.00681 0.00343 0.00000 -0.00034 134 2S 0.00406 0.00303 0.00337 0.00000 -0.00155 41 42 43 44 45 41 4YY 0.00179 42 4ZZ -0.00011 0.00094 43 4XY -0.00024 0.00004 0.00109 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00024 46 4 C 1S 0.00137 0.00180 0.00416 0.00000 0.00000 47 2S -0.00371 -0.00421 -0.00834 0.00000 0.00000 48 2PX -0.00309 -0.00571 -0.01129 0.00000 0.00000 49 2PY 0.01155 0.00153 -0.00485 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01315 0.00424 51 3S -0.00542 -0.00207 -0.00702 0.00000 0.00000 52 3PX -0.00118 -0.00121 -0.00325 0.00000 0.00000 53 3PY 0.00317 0.00020 -0.00040 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00986 0.00235 55 4XX -0.00071 -0.00033 0.00048 0.00000 0.00000 56 4YY 0.00078 0.00012 -0.00017 0.00000 0.00000 57 4ZZ 0.00015 0.00028 0.00032 0.00000 0.00000 58 4XY -0.00048 0.00033 0.00063 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00027 60 4YZ 0.00000 0.00000 0.00000 -0.00038 -0.00004 61 5 C 1S -0.00180 0.00020 0.00143 0.00000 0.00000 62 2S 0.00415 -0.00003 -0.00296 0.00000 0.00000 63 2PX 0.00205 -0.00014 -0.00168 0.00000 0.00000 64 2PY -0.00849 0.00060 0.00803 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01138 0.00148 66 3S 0.00461 -0.00032 -0.00350 0.00000 0.00000 67 3PX -0.00065 -0.00042 -0.00085 0.00000 0.00000 68 3PY -0.00391 0.00007 0.00212 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00802 0.00052 70 4XX -0.00038 0.00000 0.00025 0.00000 0.00000 71 4YY 0.00001 -0.00009 -0.00028 0.00000 0.00000 72 4ZZ -0.00011 0.00005 0.00015 0.00000 0.00000 73 4XY 0.00012 0.00016 0.00040 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00051 -0.00014 76 6 C 1S 0.00029 -0.00038 -0.00010 0.00000 0.00000 77 2S -0.00106 0.00045 0.00033 0.00000 0.00000 78 2PX -0.00078 -0.00013 -0.00293 0.00000 0.00000 79 2PY 0.00005 -0.00022 -0.00042 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00138 0.00136 81 3S -0.00034 0.00140 -0.00146 0.00000 0.00000 82 3PX -0.00043 -0.00010 -0.00305 0.00000 0.00000 83 3PY -0.00134 -0.00062 0.00049 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00168 0.00054 85 4XX -0.00020 0.00001 0.00006 0.00000 0.00000 86 4YY 0.00046 -0.00002 -0.00015 0.00000 0.00000 87 4ZZ -0.00003 0.00000 0.00002 0.00000 0.00000 88 4XY -0.00002 -0.00001 -0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00068 0.00008 90 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00014 91 7 O 1S 0.00017 -0.00008 0.00004 0.00000 0.00000 92 2S -0.00043 0.00021 -0.00009 0.00000 0.00000 93 2PX 0.00182 -0.00018 0.00020 0.00000 0.00000 94 2PY 0.00349 0.00063 0.00018 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00722 -0.00204 96 3S -0.00052 -0.00020 0.00147 0.00000 0.00000 97 3PX 0.00117 0.00021 -0.00043 0.00000 0.00000 98 3PY 0.00291 0.00053 -0.00017 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00642 -0.00188 100 4XX -0.00011 0.00002 -0.00011 0.00000 0.00000 101 4YY -0.00002 0.00000 -0.00003 0.00000 0.00000 102 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 103 4XY 0.00010 0.00003 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00024 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00012 0.00003 106 8 N 1S 0.00097 -0.00051 0.00073 0.00000 0.00000 107 2S -0.00200 0.00111 -0.00155 0.00000 0.00000 108 2PX 0.00735 -0.00142 0.00345 0.00000 0.00000 109 2PY -0.00079 0.00004 -0.00089 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00044 -0.00079 111 3S -0.00460 0.00135 -0.00493 0.00000 0.00000 112 3PX 0.00489 -0.00114 0.00398 0.00000 0.00000 113 3PY -0.00072 -0.00020 -0.00078 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00081 115 4XX -0.00030 -0.00011 0.00022 0.00000 0.00000 116 4YY 0.00038 0.00003 0.00002 0.00000 0.00000 117 4ZZ 0.00015 0.00003 0.00002 0.00000 0.00000 118 4XY -0.00028 -0.00005 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00052 -0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00018 121 9 H 1S -0.00070 -0.00033 -0.00003 0.00000 0.00000 122 2S -0.00029 -0.00051 0.00050 0.00000 0.00000 123 10 H 1S 0.00089 0.00018 0.00018 0.00094 0.00087 124 2S 0.00166 -0.00011 0.00022 0.00209 0.00096 125 11 H 1S 0.00089 0.00018 0.00018 -0.00094 -0.00087 126 2S 0.00165 -0.00011 0.00022 -0.00209 -0.00096 127 12 H 1S 0.01612 -0.00610 -0.00369 0.00000 0.00000 128 2S 0.01535 -0.00216 -0.00338 0.00000 0.00000 129 13 H 1S -0.00497 0.00077 0.00541 0.00000 0.00000 130 2S -0.00428 0.00124 0.00757 0.00000 0.00000 131 14 H 1S -0.00245 -0.00010 0.00118 0.00000 0.00000 132 2S -0.00405 -0.00041 0.00092 0.00000 0.00000 133 15 H 1S 0.00096 0.00001 -0.00036 0.00000 0.00000 134 2S 0.00302 0.00003 -0.00088 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05221 47 2S -0.06167 0.32473 48 2PX 0.00124 0.00226 0.41566 49 2PY 0.00014 0.00394 0.00263 0.41631 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34680 51 3S -0.17027 0.25956 0.00195 -0.00548 0.00002 52 3PX 0.00094 -0.01887 0.12787 -0.00680 0.00002 53 3PY 0.00019 -0.01203 0.00094 0.12147 -0.00001 54 3PZ 0.00000 0.00000 0.00001 -0.00001 0.24089 55 4XX -0.01939 0.00090 0.00070 -0.01693 0.00000 56 4YY -0.01795 -0.00164 -0.00675 0.01208 0.00000 57 4ZZ -0.01122 -0.01603 0.00037 0.00044 0.00000 58 4XY -0.00243 0.00421 -0.01823 -0.00555 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00618 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00413 61 5 C 1S 0.01690 -0.03418 0.00681 -0.07942 -0.00001 62 2S -0.03435 0.06006 -0.01801 0.16383 0.00002 63 2PX -0.00741 0.01101 0.01204 0.02693 0.00002 64 2PY 0.07947 -0.16374 0.03141 -0.31430 -0.00005 65 2PZ 0.00001 -0.00001 0.00002 -0.00005 0.21067 66 3S 0.00795 0.01871 0.01233 0.13993 -0.00001 67 3PX 0.00416 0.00498 0.02903 -0.01044 0.00000 68 3PY 0.01030 -0.03579 0.02151 -0.09024 -0.00002 69 3PZ 0.00000 0.00000 0.00001 -0.00002 0.13698 70 4XX 0.00305 -0.00721 0.00327 -0.01144 0.00000 71 4YY -0.00662 0.01163 -0.00172 0.00518 0.00000 72 4ZZ 0.00185 -0.00426 -0.00018 -0.00630 0.00000 73 4XY 0.00084 -0.00207 -0.01300 -0.00420 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01383 76 6 C 1S -0.00323 0.00865 0.00491 0.01357 0.00000 77 2S 0.00891 -0.02052 -0.01057 -0.03738 0.00000 78 2PX -0.00783 0.02196 0.01218 0.02973 0.00001 79 2PY -0.01306 0.03236 0.00786 0.04239 0.00001 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.03783 81 3S -0.01234 0.00299 -0.04667 -0.02057 0.00004 82 3PX -0.00783 0.01680 0.02581 0.04035 0.00000 83 3PY 0.00721 -0.00132 0.01413 -0.00743 -0.00002 84 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.04947 85 4XX 0.00123 -0.00237 0.00040 -0.00419 0.00000 86 4YY -0.00208 0.00462 0.00042 0.01065 0.00000 87 4ZZ 0.00016 0.00002 0.00001 -0.00056 0.00000 88 4XY -0.00074 0.00138 0.00010 0.00514 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01046 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00294 91 7 O 1S -0.00003 0.00024 -0.00060 0.00037 0.00000 92 2S -0.00058 0.00050 0.00030 -0.00244 0.00001 93 2PX 0.00080 -0.00205 -0.00211 -0.00348 0.00004 94 2PY 0.00252 -0.00672 -0.00808 -0.00006 -0.00001 95 2PZ 0.00000 0.00000 0.00001 -0.00001 0.08201 96 3S 0.00518 -0.00729 0.00243 0.00302 0.00002 97 3PX -0.00135 0.00195 0.00309 -0.00752 0.00003 98 3PY 0.00091 -0.00331 -0.00916 0.00355 -0.00001 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.07364 100 4XX -0.00023 0.00018 -0.00008 -0.00068 0.00000 101 4YY -0.00039 0.00062 0.00011 -0.00030 0.00000 102 4ZZ -0.00010 -0.00016 -0.00081 -0.00051 0.00000 103 4XY 0.00008 -0.00007 -0.00011 0.00048 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00361 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00120 106 8 N 1S 0.00116 -0.00305 -0.00695 0.00221 0.00000 107 2S -0.00223 0.00581 0.01298 -0.00521 0.00000 108 2PX 0.01220 -0.02789 -0.04902 0.01861 0.00000 109 2PY 0.00325 -0.00502 -0.00730 0.00600 -0.00001 110 2PZ -0.00001 0.00002 0.00002 -0.00001 -0.00280 111 3S -0.01226 0.02493 0.06720 -0.02128 0.00001 112 3PX 0.01338 -0.02906 -0.06051 0.01582 -0.00002 113 3PY 0.00145 -0.00311 -0.00167 -0.00214 -0.00003 114 3PZ -0.00001 0.00002 0.00003 -0.00001 -0.00636 115 4XX 0.00025 -0.00050 -0.00149 0.00042 0.00000 116 4YY 0.00001 -0.00024 -0.00075 0.00014 0.00000 117 4ZZ 0.00016 -0.00052 -0.00088 0.00001 0.00000 118 4XY 0.00008 -0.00014 -0.00017 -0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00228 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00208 121 9 H 1S 0.00022 -0.00008 -0.00045 -0.00049 -0.00002 122 2S 0.00321 -0.00615 -0.00907 0.00200 -0.00003 123 10 H 1S -0.00038 0.00022 0.00071 -0.00066 -0.00670 124 2S 0.00006 -0.00077 -0.00320 0.00388 -0.02088 125 11 H 1S -0.00037 0.00020 0.00068 -0.00065 0.00670 126 2S 0.00006 -0.00078 -0.00322 0.00387 0.02089 127 12 H 1S 0.01223 -0.02631 -0.02916 0.03641 0.00001 128 2S 0.01625 -0.02931 -0.05944 0.08250 0.00001 129 13 H 1S -0.06095 0.11540 -0.21732 -0.15390 0.00000 130 2S -0.01590 0.03024 -0.19542 -0.14138 0.00000 131 14 H 1S 0.01277 -0.02691 0.02410 -0.04093 0.00000 132 2S 0.01673 -0.02992 0.05349 -0.07970 -0.00001 133 15 H 1S -0.00873 0.01953 0.00010 0.03438 0.00001 134 2S -0.01418 0.02885 0.00271 0.06745 0.00001 51 52 53 54 55 51 3S 0.24051 52 3PX -0.00751 0.04619 53 3PY -0.01392 -0.00461 0.04129 54 3PZ 0.00001 0.00002 -0.00001 0.16986 55 4XX 0.00148 -0.00011 -0.00421 0.00000 0.00121 56 4YY -0.00120 -0.00148 0.00281 0.00000 -0.00056 57 4ZZ -0.01157 0.00102 0.00079 0.00000 0.00002 58 4XY 0.00510 -0.00504 -0.00164 0.00000 0.00030 59 4XZ 0.00000 0.00000 0.00000 0.00387 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00271 0.00000 61 5 C 1S 0.00703 0.00558 -0.00892 0.00000 0.00304 62 2S 0.02094 -0.00031 0.03560 0.00000 -0.00740 63 2PX 0.04364 0.02905 0.00192 0.00001 -0.00292 64 2PY -0.13665 0.03263 -0.08808 -0.00003 0.01194 65 2PZ 0.00002 0.00003 -0.00002 0.14003 0.00000 66 3S -0.01616 0.00921 0.02790 -0.00002 -0.00706 67 3PX 0.01331 0.01505 -0.00351 0.00000 0.00023 68 3PY -0.02875 0.01191 -0.02351 -0.00001 0.00395 69 3PZ 0.00002 0.00002 -0.00001 0.09212 0.00000 70 4XX -0.00843 0.00145 -0.00374 0.00000 0.00048 71 4YY 0.01112 -0.00163 0.00168 0.00000 -0.00011 72 4ZZ -0.00205 -0.00021 -0.00131 0.00000 0.00026 73 4XY 0.00062 -0.00273 -0.00110 0.00000 0.00005 74 4XZ 0.00000 0.00000 0.00000 -0.00077 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.01000 0.00000 76 6 C 1S -0.00604 -0.00779 0.00194 0.00000 -0.00002 77 2S -0.00741 0.00798 -0.01263 0.00000 0.00052 78 2PX -0.00794 -0.01982 0.00591 0.00000 0.00003 79 2PY 0.06236 -0.01731 0.03425 0.00001 -0.00016 80 2PZ 0.00000 -0.00001 0.00001 -0.04448 0.00000 81 3S 0.02118 -0.00509 -0.01025 0.00003 -0.00118 82 3PX 0.00414 -0.00036 0.00955 0.00000 -0.00149 83 3PY 0.00823 -0.00018 0.00331 -0.00001 0.00118 84 3PZ 0.00000 -0.00001 0.00001 -0.04720 0.00000 85 4XX -0.00477 -0.00011 -0.00183 0.00000 0.00018 86 4YY 0.00632 -0.00034 0.00402 0.00000 -0.00042 87 4ZZ -0.00004 -0.00027 -0.00011 0.00000 0.00005 88 4XY 0.00190 0.00095 0.00130 0.00000 -0.00024 89 4XZ 0.00000 0.00000 0.00000 -0.00772 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00141 0.00000 91 7 O 1S -0.00344 -0.00086 -0.00100 0.00000 -0.00011 92 2S 0.00100 -0.00219 -0.00041 0.00001 0.00027 93 2PX -0.00468 0.00630 -0.00936 0.00003 -0.00044 94 2PY -0.00203 0.00334 0.01988 -0.00001 -0.00067 95 2PZ 0.00002 0.00002 0.00000 0.08036 0.00000 96 3S 0.00048 0.00479 0.00264 0.00002 0.00065 97 3PX 0.00529 0.00670 -0.00878 0.00003 -0.00057 98 3PY -0.00127 -0.00007 0.01412 -0.00001 -0.00086 99 3PZ 0.00001 0.00002 0.00000 0.07042 0.00000 100 4XX -0.00042 -0.00037 -0.00044 0.00000 0.00004 101 4YY 0.00014 -0.00054 -0.00123 0.00000 -0.00003 102 4ZZ 0.00019 -0.00001 0.00028 0.00000 0.00001 103 4XY -0.00013 -0.00047 0.00056 0.00000 -0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00290 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00165 0.00000 106 8 N 1S -0.00219 -0.00077 -0.00246 0.00000 0.00023 107 2S 0.00209 0.00036 0.00490 0.00000 -0.00045 108 2PX -0.08739 -0.04362 0.03418 -0.00001 0.00300 109 2PY -0.05318 -0.02928 0.03235 0.00000 0.00011 110 2PZ 0.00007 0.00004 -0.00008 -0.00087 0.00000 111 3S 0.01067 0.01364 0.00309 0.00001 -0.00022 112 3PX -0.07614 -0.04316 0.03124 -0.00002 0.00256 113 3PY -0.04214 -0.02135 0.02240 -0.00002 0.00066 114 3PZ 0.00008 0.00005 -0.00006 -0.00221 0.00000 115 4XX 0.00130 0.00021 -0.00006 0.00000 0.00002 116 4YY 0.00075 0.00045 -0.00115 0.00000 -0.00007 117 4ZZ -0.00164 -0.00079 0.00060 0.00000 0.00006 118 4XY 0.00187 0.00101 -0.00118 0.00000 0.00005 119 4XZ -0.00001 0.00000 0.00000 0.00239 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00196 0.00000 121 9 H 1S -0.01044 -0.00404 -0.00583 -0.00002 0.00038 122 2S -0.02280 -0.01022 0.00490 -0.00003 0.00089 123 10 H 1S 0.00679 0.00409 -0.00456 -0.00676 0.00007 124 2S 0.00298 0.00157 -0.00250 -0.01755 -0.00023 125 11 H 1S 0.00672 0.00406 -0.00457 0.00677 0.00007 126 2S 0.00295 0.00156 -0.00251 0.01756 -0.00023 127 12 H 1S -0.04517 -0.00896 0.00634 0.00000 -0.00432 128 2S -0.03729 -0.01540 0.01694 0.00000 -0.00725 129 13 H 1S 0.09908 -0.06998 -0.04868 0.00000 0.00714 130 2S 0.02742 -0.05771 -0.04027 0.00000 0.00669 131 14 H 1S -0.05638 0.00072 -0.01346 0.00000 0.00232 132 2S -0.05097 0.00906 -0.02290 0.00000 0.00419 133 15 H 1S 0.04461 -0.00690 0.02291 0.00001 -0.00097 134 2S 0.04633 -0.00774 0.03195 0.00001 -0.00242 56 57 58 59 60 56 4YY 0.00102 57 4ZZ 0.00018 0.00092 58 4XY 0.00001 -0.00025 0.00162 59 4XZ 0.00000 0.00000 0.00000 0.00039 60 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00053 61 5 C 1S -0.00664 0.00186 0.00110 0.00000 0.00000 62 2S 0.01187 -0.00431 -0.00176 0.00000 0.00000 63 2PX 0.00327 -0.00132 0.01305 0.00000 0.00000 64 2PY -0.00575 0.00620 0.00148 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00130 0.01218 66 3S 0.01020 -0.00214 -0.00390 0.00000 0.00000 67 3PX -0.00062 -0.00046 0.00348 0.00000 0.00000 68 3PY -0.00207 0.00131 0.00058 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00138 0.00834 70 4XX -0.00018 0.00027 -0.00033 0.00000 0.00000 71 4YY -0.00004 -0.00048 0.00020 0.00000 0.00000 72 4ZZ -0.00047 0.00029 0.00009 0.00000 0.00000 73 4XY 0.00018 0.00005 0.00119 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00031 75 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00009 76 6 C 1S -0.00081 0.00011 -0.00200 0.00000 0.00000 77 2S 0.00169 0.00011 0.00433 0.00000 0.00000 78 2PX -0.00424 0.00028 -0.00702 0.00000 0.00000 79 2PY -0.00455 0.00019 -0.00620 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00392 0.01052 81 3S 0.00197 -0.00024 0.00485 0.00000 0.00000 82 3PX -0.00048 -0.00022 -0.00323 0.00000 0.00000 83 3PY -0.00192 0.00034 -0.00159 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00329 0.00724 85 4XX 0.00004 0.00007 -0.00023 0.00000 0.00000 86 4YY 0.00012 -0.00016 -0.00006 0.00000 0.00000 87 4ZZ -0.00013 0.00004 -0.00014 0.00000 0.00000 88 4XY 0.00040 -0.00012 0.00026 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00032 90 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00028 91 7 O 1S -0.00012 0.00006 -0.00027 0.00000 0.00000 92 2S 0.00017 0.00003 0.00065 0.00000 0.00000 93 2PX -0.00038 -0.00021 -0.00160 0.00000 0.00000 94 2PY 0.00050 -0.00021 -0.00050 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00089 -0.00082 96 3S 0.00060 -0.00008 0.00246 0.00000 0.00000 97 3PX -0.00024 -0.00013 -0.00163 0.00000 0.00000 98 3PY 0.00059 -0.00010 -0.00060 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00076 -0.00067 100 4XX -0.00009 0.00001 -0.00015 0.00000 0.00000 101 4YY -0.00001 0.00002 -0.00004 0.00000 0.00000 102 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 103 4XY 0.00007 0.00002 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00008 106 8 N 1S 0.00016 -0.00003 0.00001 0.00000 0.00000 107 2S -0.00031 0.00007 -0.00006 0.00000 0.00000 108 2PX -0.00053 0.00019 0.00251 0.00000 0.00000 109 2PY -0.00017 0.00044 0.00087 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00174 0.00133 111 3S -0.00158 -0.00063 -0.00139 0.00000 0.00000 112 3PX -0.00022 0.00054 0.00297 0.00000 0.00000 113 3PY -0.00042 0.00020 0.00085 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00131 0.00066 115 4XX 0.00002 0.00004 0.00007 0.00000 0.00000 116 4YY 0.00008 0.00000 -0.00008 0.00000 0.00000 117 4ZZ -0.00003 0.00000 0.00004 0.00000 0.00000 118 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00025 -0.00023 121 9 H 1S -0.00052 0.00005 -0.00029 0.00000 0.00000 122 2S -0.00065 0.00016 0.00001 0.00000 0.00000 123 10 H 1S -0.00003 -0.00010 -0.00009 0.00142 -0.00129 124 2S 0.00032 -0.00006 -0.00022 0.00128 -0.00146 125 11 H 1S -0.00003 -0.00010 -0.00008 -0.00142 0.00129 126 2S 0.00032 -0.00006 -0.00021 -0.00128 0.00147 127 12 H 1S 0.00689 0.00072 -0.00615 0.00000 0.00000 128 2S 0.00809 0.00125 -0.00390 0.00000 0.00000 129 13 H 1S -0.00151 -0.00607 0.01466 0.00000 0.00000 130 2S -0.00133 -0.00225 0.01355 0.00000 0.00000 131 14 H 1S 0.00044 0.00078 -0.00895 0.00000 0.00000 132 2S -0.00305 0.00127 -0.00837 0.00000 0.00000 133 15 H 1S -0.00136 -0.00021 -0.00172 0.00000 0.00000 134 2S -0.00052 -0.00056 -0.00261 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05266 62 2S -0.06338 0.32932 63 2PX 0.00061 0.00398 0.42238 64 2PY 0.00021 -0.00404 -0.00200 0.42171 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.32692 66 3S -0.17085 0.26195 -0.00104 0.00566 -0.00001 67 3PX 0.00132 -0.02112 0.12852 0.00681 0.00000 68 3PY 0.00020 0.00786 0.00215 0.12417 -0.00001 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.21943 70 4XX -0.01996 0.00188 -0.00885 0.01656 0.00000 71 4YY -0.01716 -0.00289 0.00163 -0.01269 0.00000 72 4ZZ -0.01110 -0.01629 0.00045 -0.00049 0.00000 73 4XY 0.00187 -0.00319 0.01855 0.00369 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00696 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00287 76 6 C 1S 0.01729 -0.03528 -0.06632 -0.04620 0.00000 77 2S -0.03512 0.06210 0.13478 0.10052 -0.00001 78 2PX 0.06446 -0.13357 -0.20290 -0.15883 0.00003 79 2PY 0.04698 -0.09282 -0.15638 -0.09657 0.00000 80 2PZ -0.00001 0.00001 0.00004 0.00000 0.21738 81 3S 0.01049 0.01638 0.11738 0.02965 0.00001 82 3PX 0.01111 -0.02653 -0.05076 -0.07680 0.00001 83 3PY 0.00111 -0.02155 -0.03245 0.00562 -0.00001 84 3PZ 0.00000 0.00000 0.00002 0.00000 0.14100 85 4XX -0.00319 0.00460 -0.00827 0.00686 0.00000 86 4YY -0.00038 -0.00016 0.00357 -0.01156 0.00000 87 4ZZ 0.00184 -0.00432 -0.00543 -0.00272 0.00000 88 4XY -0.00518 0.01027 0.01034 0.00163 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00952 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00751 91 7 O 1S 0.00203 -0.00405 -0.00831 -0.00453 0.00000 92 2S -0.00375 0.00761 0.01578 0.01031 0.00000 93 2PX 0.00895 -0.02310 -0.03458 -0.02038 0.00001 94 2PY 0.00056 -0.00432 -0.00948 -0.00298 -0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01154 96 3S -0.01451 0.02722 0.06314 0.02849 0.00001 97 3PX 0.00675 -0.01704 -0.03096 -0.01165 0.00001 98 3PY 0.00166 -0.00457 -0.01168 -0.00883 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00765 100 4XX 0.00123 -0.00251 -0.00466 -0.00206 0.00000 101 4YY 0.00019 -0.00025 -0.00072 0.00001 0.00000 102 4ZZ 0.00028 -0.00065 -0.00145 -0.00006 0.00000 103 4XY -0.00051 0.00137 0.00170 0.00083 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 106 8 N 1S 0.00036 -0.00102 -0.00185 -0.00122 0.00001 107 2S -0.00093 0.00191 0.00224 0.00309 -0.00002 108 2PX 0.00104 -0.00277 -0.00350 0.00305 -0.00005 109 2PY -0.00237 0.00504 0.00720 0.00169 -0.00006 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.02011 111 3S 0.00316 -0.00252 0.01319 0.00705 -0.00006 112 3PX -0.00095 0.00029 -0.00426 0.00650 -0.00007 113 3PY -0.00100 0.00286 0.01035 0.00776 -0.00006 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00601 115 4XX -0.00003 0.00011 0.00020 -0.00018 0.00000 116 4YY 0.00009 -0.00030 -0.00099 -0.00043 0.00000 117 4ZZ 0.00013 -0.00038 -0.00082 0.00011 0.00000 118 4XY -0.00003 -0.00005 -0.00026 -0.00012 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00574 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00428 121 9 H 1S 0.00367 -0.00864 -0.01261 -0.00743 0.00000 122 2S 0.00371 -0.00902 -0.01878 -0.00679 -0.00003 123 10 H 1S 0.00061 -0.00131 -0.00207 0.00010 -0.02337 124 2S 0.00051 -0.00065 -0.00077 -0.00415 -0.03147 125 11 H 1S 0.00061 -0.00130 -0.00206 0.00009 0.02342 126 2S 0.00052 -0.00065 -0.00076 -0.00414 0.03154 127 12 H 1S -0.00869 0.02008 0.00645 -0.03371 -0.00001 128 2S -0.01524 0.03207 0.01690 -0.07022 -0.00001 129 13 H 1S 0.01274 -0.02731 0.01656 0.04472 0.00000 130 2S 0.01674 -0.03036 0.03929 0.08868 0.00000 131 14 H 1S -0.06033 0.11461 -0.24378 0.11344 0.00003 132 2S -0.01472 0.02810 -0.21771 0.10458 0.00003 133 15 H 1S 0.01229 -0.02566 -0.02208 -0.04083 0.00000 134 2S 0.01489 -0.02597 -0.03760 -0.08492 0.00000 66 67 68 69 70 66 3S 0.23502 67 3PX -0.01454 0.04402 68 3PY 0.00871 0.00452 0.04148 69 3PZ 0.00000 0.00000 -0.00001 0.14837 70 4XX 0.00401 -0.00214 0.00428 0.00000 0.00147 71 4YY -0.00368 0.00034 -0.00321 0.00000 -0.00071 72 4ZZ -0.01177 0.00113 -0.00058 0.00000 -0.00005 73 4XY -0.00426 0.00493 0.00060 0.00000 -0.00042 74 4XZ 0.00000 0.00000 0.00000 0.00446 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00182 0.00000 76 6 C 1S 0.00314 -0.00694 -0.01011 0.00000 -0.00307 77 2S 0.02666 0.03380 0.02096 0.00000 0.00508 78 2PX -0.09576 -0.04973 -0.06332 0.00001 0.00556 79 2PY -0.11681 -0.05241 -0.02216 0.00000 -0.01024 80 2PZ 0.00002 0.00003 0.00000 0.14210 0.00000 81 3S -0.01373 0.02590 -0.00305 0.00001 0.00137 82 3PX -0.00980 -0.01001 -0.02506 0.00001 0.00126 83 3PY -0.02448 -0.00919 0.00469 -0.00001 -0.00128 84 3PZ 0.00001 0.00002 0.00000 0.09289 0.00000 85 4XX 0.00634 -0.00212 0.00222 0.00000 0.00085 86 4YY -0.00371 0.00003 -0.00331 0.00000 -0.00100 87 4ZZ -0.00232 -0.00127 -0.00044 0.00000 -0.00019 88 4XY 0.00880 0.00263 0.00160 0.00000 -0.00032 89 4XZ 0.00000 0.00000 0.00000 -0.00680 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00477 0.00000 91 7 O 1S -0.01223 -0.00668 -0.00626 0.00000 0.00034 92 2S 0.03383 0.01718 0.01295 0.00000 -0.00075 93 2PX -0.04716 -0.01762 -0.03430 0.00000 0.00307 94 2PY -0.02062 0.00016 0.00118 -0.00001 0.00054 95 2PZ -0.00003 -0.00001 0.00000 -0.00970 0.00000 96 3S 0.05082 0.03273 0.02176 0.00001 -0.00130 97 3PX -0.03026 -0.01411 -0.02022 0.00001 0.00173 98 3PY -0.01405 -0.00184 -0.00144 -0.00001 0.00000 99 3PZ -0.00003 -0.00001 -0.00001 -0.00533 0.00000 100 4XX -0.00121 -0.00089 -0.00109 0.00000 0.00033 101 4YY 0.00002 -0.00077 -0.00040 0.00000 -0.00016 102 4ZZ -0.00144 -0.00065 -0.00015 0.00000 0.00002 103 4XY 0.00235 0.00061 0.00168 0.00000 -0.00019 104 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00164 0.00000 106 8 N 1S 0.00137 -0.00054 -0.00369 0.00001 -0.00028 107 2S -0.00146 0.00147 0.00761 -0.00002 0.00063 108 2PX -0.01517 0.00375 0.00270 -0.00004 -0.00114 109 2PY 0.00827 0.01393 0.01791 -0.00006 0.00037 110 2PZ 0.00001 -0.00001 -0.00006 0.01828 0.00000 111 3S -0.00114 0.01208 0.01325 -0.00005 0.00233 112 3PX -0.00895 0.00252 0.00686 -0.00006 -0.00107 113 3PY 0.00589 0.01284 0.01526 -0.00006 0.00061 114 3PZ 0.00000 -0.00002 -0.00004 0.00705 0.00000 115 4XX 0.00045 -0.00004 0.00025 0.00000 0.00001 116 4YY -0.00067 -0.00097 -0.00123 0.00000 -0.00009 117 4ZZ -0.00071 -0.00014 0.00001 0.00000 0.00002 118 4XY 0.00074 -0.00015 -0.00044 0.00000 0.00010 119 4XZ 0.00000 0.00000 0.00000 0.00444 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00352 0.00000 121 9 H 1S -0.00722 -0.00342 -0.01098 -0.00001 0.00135 122 2S -0.01165 -0.00434 -0.00625 -0.00003 0.00170 123 10 H 1S -0.00532 -0.00383 -0.00358 -0.01927 -0.00021 124 2S -0.00312 -0.00303 -0.00514 -0.02460 -0.00058 125 11 H 1S -0.00532 -0.00382 -0.00360 0.01932 -0.00021 126 2S -0.00313 -0.00302 -0.00515 0.02466 -0.00058 127 12 H 1S 0.03822 -0.00820 -0.02490 0.00000 -0.00162 128 2S 0.04077 -0.00950 -0.03650 0.00000 -0.00344 129 13 H 1S -0.05201 0.00005 0.01229 0.00000 -0.00046 130 2S -0.04543 0.00802 0.02417 0.00000 0.00125 131 14 H 1S 0.10201 -0.07762 0.03495 0.00001 0.01168 132 2S 0.03201 -0.06170 0.03020 0.00001 0.01089 133 15 H 1S -0.05945 -0.01467 -0.01144 0.00000 -0.00624 134 2S -0.05295 -0.01861 -0.02330 0.00001 -0.00803 71 72 73 74 75 71 4YY 0.00106 72 4ZZ 0.00026 0.00094 73 4XY 0.00014 0.00020 0.00146 74 4XZ 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00025 0.00073 76 6 C 1S -0.00039 0.00187 -0.00544 0.00000 0.00000 77 2S -0.00090 -0.00430 0.01060 0.00000 0.00000 78 2PX -0.00041 0.00509 -0.01005 0.00000 0.00000 79 2PY 0.01269 0.00451 -0.00254 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01095 0.00928 81 3S 0.00125 -0.00174 0.01048 0.00000 0.00000 82 3PX -0.00007 0.00102 -0.00396 0.00000 0.00000 83 3PY 0.00268 0.00101 -0.00007 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00766 0.00745 85 4XX -0.00063 -0.00022 -0.00054 0.00000 0.00000 86 4YY 0.00093 0.00002 0.00030 0.00000 0.00000 87 4ZZ 0.00000 0.00028 -0.00041 0.00000 0.00000 88 4XY 0.00003 -0.00041 0.00034 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 0.00039 90 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00009 91 7 O 1S 0.00013 0.00020 -0.00021 0.00000 0.00000 92 2S -0.00008 -0.00028 0.00050 0.00000 0.00000 93 2PX -0.00082 -0.00029 -0.00102 0.00000 0.00000 94 2PY -0.00001 -0.00069 0.00014 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00423 -0.00611 96 3S -0.00060 -0.00121 0.00218 0.00000 0.00000 97 3PX -0.00018 0.00001 -0.00108 0.00000 0.00000 98 3PY 0.00024 -0.00031 -0.00003 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00384 -0.00543 100 4XX -0.00012 0.00006 -0.00018 0.00000 0.00000 101 4YY 0.00011 0.00008 -0.00003 0.00000 0.00000 102 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 103 4XY 0.00005 0.00002 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00018 -0.00025 105 4YZ 0.00000 0.00000 0.00000 0.00012 0.00014 106 8 N 1S 0.00014 -0.00003 0.00018 0.00000 0.00000 107 2S -0.00034 0.00005 -0.00039 0.00000 0.00000 108 2PX 0.00015 -0.00025 0.00159 0.00000 0.00000 109 2PY -0.00064 -0.00011 0.00065 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00016 111 3S -0.00115 -0.00011 -0.00187 0.00000 0.00000 112 3PX 0.00006 -0.00009 0.00200 0.00000 0.00000 113 3PY -0.00076 -0.00011 0.00058 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00048 0.00012 115 4XX -0.00002 0.00002 0.00006 0.00000 0.00000 116 4YY 0.00007 0.00001 -0.00001 0.00000 0.00000 117 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00006 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 120 4YZ 0.00000 0.00000 0.00000 0.00008 0.00009 121 9 H 1S -0.00055 0.00009 -0.00045 0.00000 0.00000 122 2S -0.00077 0.00006 -0.00039 0.00000 0.00000 123 10 H 1S 0.00022 0.00002 -0.00014 0.00028 0.00019 124 2S 0.00039 0.00002 0.00009 0.00039 0.00079 125 11 H 1S 0.00022 0.00002 -0.00014 -0.00028 -0.00019 126 2S 0.00038 0.00002 0.00009 -0.00039 -0.00079 127 12 H 1S -0.00085 -0.00014 0.00180 0.00000 0.00000 128 2S 0.00011 -0.00049 0.00244 0.00000 0.00000 129 13 H 1S 0.00325 0.00075 0.00879 0.00000 0.00000 130 2S -0.00011 0.00121 0.00943 0.00000 0.00000 131 14 H 1S -0.00584 -0.00614 -0.01217 0.00000 0.00000 132 2S -0.00529 -0.00226 -0.01119 0.00000 0.00000 133 15 H 1S 0.00852 0.00089 0.00328 0.00000 0.00000 134 2S 0.00846 0.00124 0.00061 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05230 77 2S -0.06157 0.32466 78 2PX 0.00150 -0.00519 0.41100 79 2PY -0.00219 -0.00293 0.00548 0.42325 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.35278 81 3S -0.17111 0.26078 0.03409 0.02303 -0.00002 82 3PX -0.00145 -0.00102 0.14285 -0.01497 0.00001 83 3PY -0.00557 0.03075 -0.00309 0.10938 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.24931 85 4XX -0.01683 -0.00352 0.00647 -0.01200 0.00000 86 4YY -0.02079 0.00311 -0.00589 0.01990 0.00000 87 4ZZ -0.01134 -0.01591 -0.00053 -0.00057 0.00000 88 4XY -0.00001 0.00023 -0.01576 -0.00367 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00901 91 7 O 1S -0.00450 0.00844 0.01763 0.00353 0.00000 92 2S 0.01095 -0.02016 -0.03861 -0.00562 0.00000 93 2PX -0.01733 0.03637 0.06417 -0.00137 -0.00005 94 2PY 0.00615 -0.01433 -0.00928 0.00009 0.00002 95 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.10710 96 3S 0.01439 -0.02387 -0.09766 -0.03508 -0.00002 97 3PX -0.00821 0.01715 0.03958 0.01087 -0.00005 98 3PY 0.00608 -0.01427 -0.00295 0.00651 0.00002 99 3PZ 0.00000 0.00001 0.00000 0.00000 -0.10033 100 4XX -0.00163 0.00341 0.01184 -0.00173 0.00000 101 4YY 0.00042 -0.00075 -0.00191 0.00354 0.00000 102 4ZZ 0.00027 -0.00078 0.00051 0.00088 0.00001 103 4XY 0.00112 -0.00250 -0.00351 -0.00022 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00554 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00261 106 8 N 1S 0.00147 -0.00337 -0.00604 0.00549 0.00000 107 2S -0.00319 0.00704 0.01372 -0.01107 0.00000 108 2PX 0.00614 -0.01664 -0.02801 0.01583 0.00002 109 2PY -0.00446 0.00997 0.01409 -0.01197 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00082 111 3S -0.01008 0.02211 0.04752 -0.04515 -0.00003 112 3PX 0.00520 -0.01333 -0.02827 0.01726 0.00002 113 3PY -0.00421 0.01001 0.01046 -0.01778 0.00002 114 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00645 115 4XX -0.00017 0.00041 0.00043 -0.00024 0.00000 116 4YY 0.00059 -0.00140 -0.00197 0.00207 0.00000 117 4ZZ 0.00002 -0.00035 0.00043 0.00022 0.00000 118 4XY -0.00067 0.00138 0.00238 -0.00111 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 121 9 H 1S -0.00999 0.02186 0.03724 -0.00388 0.00002 122 2S -0.01070 0.02232 0.04959 -0.00760 0.00003 123 10 H 1S 0.00181 -0.00446 -0.00648 0.00476 0.00053 124 2S 0.00219 -0.00528 -0.00958 0.00899 0.00464 125 11 H 1S 0.00180 -0.00445 -0.00647 0.00475 -0.00053 126 2S 0.00218 -0.00526 -0.00955 0.00895 -0.00462 127 12 H 1S -0.00058 0.00066 -0.00012 -0.00494 0.00000 128 2S 0.00255 -0.00527 -0.00433 -0.00102 -0.00001 129 13 H 1S -0.00847 0.01972 -0.02628 -0.02214 0.00000 130 2S -0.01401 0.03005 -0.04927 -0.04713 0.00000 131 14 H 1S 0.01323 -0.02783 0.04454 0.00879 -0.00001 132 2S 0.01768 -0.03200 0.08841 0.01062 -0.00002 133 15 H 1S -0.06086 0.11472 -0.02343 0.26674 0.00001 134 2S -0.01239 0.02289 -0.02867 0.23697 0.00001 81 82 83 84 85 81 3S 0.25498 82 3PX 0.01600 0.06087 83 3PY 0.02486 -0.00367 0.03918 84 3PZ -0.00001 0.00001 0.00000 0.17905 85 4XX -0.00418 0.00279 -0.00224 0.00000 0.00124 86 4YY 0.00491 -0.00276 0.00423 0.00000 -0.00094 87 4ZZ -0.01158 -0.00019 -0.00155 0.00000 0.00029 88 4XY -0.00063 -0.00372 -0.00052 0.00000 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00606 0.00000 91 7 O 1S 0.02906 0.00214 -0.00353 0.00000 -0.00123 92 2S -0.07340 -0.00358 0.01754 -0.00001 0.00235 93 2PX 0.07120 0.00457 -0.02061 -0.00005 -0.00891 94 2PY -0.06070 -0.01880 -0.04163 0.00002 -0.00372 95 2PZ 0.00004 -0.00002 -0.00002 -0.10857 0.00000 96 3S -0.10365 -0.02620 0.00924 -0.00002 0.00174 97 3PX 0.03677 0.00152 -0.01034 -0.00005 -0.00516 98 3PY -0.04233 -0.01089 -0.02637 0.00002 -0.00245 99 3PZ 0.00004 -0.00001 -0.00001 -0.09487 0.00000 100 4XX 0.00291 0.00444 0.00008 0.00000 0.00026 101 4YY 0.00337 -0.00028 0.00281 0.00000 0.00001 102 4ZZ 0.00028 -0.00019 -0.00111 0.00001 -0.00015 103 4XY -0.00476 -0.00093 0.00060 0.00000 0.00057 104 4XZ 0.00000 0.00000 0.00000 -0.00381 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00347 0.00000 106 8 N 1S -0.01221 -0.00813 0.00535 0.00000 -0.00027 107 2S 0.02224 0.01684 -0.01041 0.00000 0.00073 108 2PX -0.04567 -0.02529 -0.00295 0.00002 -0.00011 109 2PY 0.02318 0.03518 -0.00877 0.00002 0.00156 110 2PZ -0.00006 -0.00008 0.00001 0.00107 0.00000 111 3S 0.04273 0.04184 -0.02130 -0.00002 0.00178 112 3PX -0.03256 -0.01724 0.00058 0.00002 0.00025 113 3PY 0.01854 0.02618 -0.00751 0.00002 0.00150 114 3PZ -0.00002 -0.00005 0.00001 -0.00427 0.00000 115 4XX 0.00089 0.00087 0.00036 0.00000 0.00000 116 4YY -0.00206 -0.00267 0.00050 0.00000 -0.00014 117 4ZZ -0.00125 -0.00042 -0.00040 0.00000 0.00002 118 4XY 0.00159 0.00099 0.00083 0.00000 0.00005 119 4XZ 0.00000 0.00000 0.00000 0.00039 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00063 0.00000 121 9 H 1S 0.04212 0.01622 0.00828 0.00002 -0.00150 122 2S 0.03544 0.01962 -0.00146 0.00002 -0.00040 123 10 H 1S -0.00771 -0.01094 -0.00060 -0.00047 -0.00043 124 2S -0.00859 -0.01122 0.00136 0.00306 -0.00070 125 11 H 1S -0.00775 -0.01097 -0.00060 0.00048 -0.00043 126 2S -0.00861 -0.01123 0.00135 -0.00305 -0.00070 127 12 H 1S 0.01751 0.00282 -0.00737 0.00000 -0.00047 128 2S 0.01589 -0.00108 -0.01283 -0.00001 -0.00161 129 13 H 1S 0.03625 -0.02730 -0.00713 0.00000 0.00011 130 2S 0.03265 -0.03461 -0.00955 0.00000 0.00059 131 14 H 1S -0.05657 0.00782 0.00754 0.00000 0.00923 132 2S -0.05072 0.02096 0.00781 -0.00001 0.00783 133 15 H 1S 0.10987 -0.01891 0.07712 0.00000 -0.01002 134 2S 0.02890 -0.02120 0.05486 0.00000 -0.00949 86 87 88 89 90 86 4YY 0.00180 87 4ZZ -0.00011 0.00092 88 4XY 0.00007 0.00002 0.00096 89 4XZ 0.00000 0.00000 0.00000 0.00064 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00029 91 7 O 1S 0.00012 -0.00044 -0.00089 0.00000 0.00000 92 2S -0.00062 0.00128 0.00212 0.00000 0.00000 93 2PX 0.00409 -0.00087 -0.00457 0.00000 0.00000 94 2PY 0.00463 -0.00018 -0.00255 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00235 0.00239 96 3S -0.00008 0.00139 0.00423 0.00000 0.00000 97 3PX 0.00285 -0.00037 -0.00319 0.00000 0.00000 98 3PY 0.00332 0.00009 -0.00187 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00065 0.00232 100 4XX -0.00028 -0.00016 -0.00039 0.00000 0.00000 101 4YY -0.00001 0.00008 0.00011 0.00000 0.00000 102 4ZZ 0.00006 0.00004 -0.00003 0.00000 0.00000 103 4XY -0.00016 0.00002 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00013 105 4YZ 0.00000 0.00000 0.00000 -0.00033 -0.00005 106 8 N 1S 0.00066 0.00006 -0.00037 0.00000 0.00000 107 2S -0.00147 -0.00013 0.00075 0.00000 0.00000 108 2PX 0.00199 -0.00042 -0.00070 0.00000 0.00000 109 2PY -0.00238 -0.00026 0.00199 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00180 0.00031 111 3S -0.00402 -0.00063 0.00092 0.00000 0.00000 112 3PX 0.00113 -0.00014 0.00022 0.00001 0.00000 113 3PY -0.00246 -0.00030 0.00167 0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00046 115 4XX -0.00006 0.00003 0.00007 0.00000 0.00000 116 4YY 0.00027 0.00003 -0.00017 0.00000 0.00000 117 4ZZ 0.00003 -0.00002 -0.00007 0.00000 0.00000 118 4XY -0.00018 -0.00002 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00040 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00038 -0.00007 121 9 H 1S -0.00059 -0.00034 -0.00076 0.00000 0.00000 122 2S -0.00107 -0.00085 -0.00125 0.00000 0.00000 123 10 H 1S 0.00085 0.00002 -0.00058 0.00185 -0.00024 124 2S 0.00128 0.00006 -0.00055 0.00245 -0.00026 125 11 H 1S 0.00085 0.00002 -0.00058 -0.00186 0.00024 126 2S 0.00128 0.00006 -0.00055 -0.00246 0.00026 127 12 H 1S 0.00113 -0.00001 0.00013 0.00000 0.00000 128 2S 0.00309 -0.00005 0.00008 0.00000 0.00000 129 13 H 1S -0.00253 -0.00011 -0.00055 0.00000 0.00000 130 2S -0.00375 -0.00042 0.00028 0.00000 0.00000 131 14 H 1S -0.00647 0.00078 -0.00227 0.00000 0.00000 132 2S -0.00675 0.00130 -0.00490 0.00000 0.00000 133 15 H 1S 0.01584 -0.00595 -0.00136 0.00000 0.00000 134 2S 0.01493 -0.00191 -0.00122 0.00000 0.00000 91 92 93 94 95 91 7 O 1S 2.07440 92 2S -0.17673 0.50014 93 2PX -0.00499 0.01458 0.54970 94 2PY -0.04060 0.08708 -0.01559 0.68352 95 2PZ -0.00002 0.00002 0.00013 -0.00006 0.79607 96 3S -0.23375 0.57901 -0.00399 0.19636 0.00012 97 3PX -0.00731 0.01279 0.30516 0.01587 0.00018 98 3PY -0.03155 0.06800 -0.01019 0.44643 -0.00008 99 3PZ -0.00001 0.00002 0.00015 -0.00008 0.58586 100 4XX -0.02060 0.00895 0.00458 0.00328 -0.00001 101 4YY -0.01347 -0.00753 0.00718 -0.04578 0.00000 102 4ZZ -0.01202 -0.01009 0.00046 0.01129 -0.00003 103 4XY 0.00351 -0.00784 -0.03695 0.00257 0.00000 104 4XZ 0.00001 -0.00001 -0.00002 0.00001 -0.00253 105 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.03919 106 8 N 1S -0.00206 0.00396 0.00695 -0.01486 0.00000 107 2S 0.00415 -0.00737 -0.01955 0.03928 -0.00001 108 2PX 0.00317 -0.00861 -0.04313 0.01650 -0.00001 109 2PY 0.01018 -0.02436 -0.03979 0.06960 0.00000 110 2PZ -0.00001 0.00003 0.00006 -0.00008 -0.00047 111 3S 0.00606 -0.01883 -0.00910 0.07300 0.00000 112 3PX 0.00277 -0.00375 -0.05139 0.01306 -0.00002 113 3PY 0.00867 -0.02017 -0.03205 0.03536 0.00007 114 3PZ -0.00001 0.00002 0.00009 -0.00010 0.03263 115 4XX -0.00017 0.00024 -0.00038 0.00365 0.00000 116 4YY -0.00089 0.00233 0.00440 -0.00656 -0.00001 117 4ZZ -0.00020 0.00069 -0.00201 0.00435 0.00000 118 4XY -0.00054 0.00152 0.00245 -0.00563 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00502 120 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00173 121 9 H 1S -0.03176 0.07213 0.23078 -0.21076 -0.00020 122 2S 0.01205 -0.03109 0.10710 -0.06879 -0.00015 123 10 H 1S -0.00139 0.00382 0.00311 -0.00967 -0.00662 124 2S -0.00092 0.00175 0.00883 -0.01319 -0.00980 125 11 H 1S -0.00139 0.00382 0.00307 -0.00961 0.00663 126 2S -0.00093 0.00177 0.00880 -0.01313 0.00991 127 12 H 1S 0.00168 -0.00316 0.00743 0.01665 0.00000 128 2S 0.00177 -0.00249 0.01852 0.01922 -0.00002 129 13 H 1S -0.00073 0.00261 -0.00357 0.00002 0.00000 130 2S -0.00185 0.00365 -0.00828 0.00559 0.00001 131 14 H 1S 0.00267 -0.00477 0.01258 0.00313 0.00000 132 2S 0.00398 -0.00722 0.02877 0.00469 0.00000 133 15 H 1S 0.00478 -0.01066 0.02224 0.00525 0.00000 134 2S -0.00260 0.00247 0.02168 0.05845 0.00000 96 97 98 99 100 96 3S 0.70209 97 3PX 0.00607 0.17418 98 3PY 0.13811 0.01076 0.29273 99 3PZ 0.00009 0.00016 -0.00008 0.43428 100 4XX 0.00925 0.00282 0.00233 0.00000 0.00080 101 4YY -0.01551 0.00245 -0.02964 0.00000 -0.00024 102 4ZZ -0.00979 0.00060 0.00709 -0.00002 0.00001 103 4XY -0.00716 -0.02019 0.00164 0.00000 -0.00048 104 4XZ -0.00001 -0.00001 0.00000 -0.00110 0.00000 105 4YZ 0.00000 0.00000 -0.00001 -0.02832 0.00000 106 8 N 1S 0.01486 0.00718 -0.01109 0.00000 -0.00027 107 2S -0.02751 -0.01701 0.02848 -0.00001 0.00050 108 2PX -0.01586 -0.05146 0.01146 0.00000 -0.00239 109 2PY -0.05976 -0.04872 0.05305 0.00000 -0.00086 110 2PZ 0.00010 0.00010 -0.00007 0.00573 0.00000 111 3S -0.05011 -0.01562 0.05063 0.00000 0.00194 112 3PX -0.01249 -0.05317 0.01031 -0.00002 -0.00219 113 3PY -0.04911 -0.04002 0.02805 0.00005 -0.00057 114 3PZ 0.00007 0.00010 -0.00008 0.02754 0.00000 115 4XX 0.00150 0.00038 0.00235 0.00000 0.00004 116 4YY 0.00314 0.00334 -0.00437 -0.00001 -0.00005 117 4ZZ 0.00100 -0.00150 0.00282 0.00000 0.00003 118 4XY 0.00236 0.00200 -0.00409 0.00000 0.00022 119 4XZ 0.00000 0.00000 0.00000 0.00443 0.00000 120 4YZ -0.00001 -0.00001 0.00001 -0.00222 0.00000 121 9 H 1S 0.03749 0.11658 -0.13490 -0.00012 0.00309 122 2S -0.05944 0.04821 -0.04498 -0.00010 0.00133 123 10 H 1S 0.00793 0.00524 -0.00756 -0.00967 -0.00005 124 2S 0.00647 0.00821 -0.00928 -0.01266 -0.00038 125 11 H 1S 0.00795 0.00523 -0.00753 0.00968 -0.00006 126 2S 0.00652 0.00820 -0.00926 0.01275 -0.00038 127 12 H 1S -0.01441 0.00642 0.01750 0.00000 0.00003 128 2S -0.00993 0.01535 0.01951 -0.00002 -0.00041 129 13 H 1S 0.00243 -0.00333 -0.00014 0.00000 -0.00006 130 2S 0.01190 -0.00939 0.00197 0.00001 -0.00057 131 14 H 1S -0.02066 0.01199 0.00211 0.00000 0.00187 132 2S -0.02645 0.02115 0.00268 0.00000 0.00297 133 15 H 1S -0.02463 0.01882 0.00584 0.00000 -0.00078 134 2S 0.00100 0.02048 0.04210 -0.00001 -0.00175 101 102 103 104 105 101 4YY 0.00348 102 4ZZ -0.00061 0.00063 103 4XY -0.00048 0.00008 0.00273 104 4XZ 0.00000 0.00000 0.00000 0.00020 105 4YZ 0.00000 0.00000 0.00000 0.00025 0.00203 106 8 N 1S 0.00023 -0.00069 -0.00014 0.00000 0.00000 107 2S -0.00135 0.00148 0.00043 0.00000 0.00000 108 2PX 0.00071 0.00062 0.00338 0.00000 0.00000 109 2PY -0.00191 0.00156 0.00089 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00104 -0.00029 111 3S -0.00366 0.00274 -0.00120 0.00000 0.00000 112 3PX 0.00069 0.00034 0.00333 0.00000 0.00000 113 3PY -0.00055 0.00108 0.00058 0.00000 -0.00001 114 3PZ 0.00000 0.00000 0.00000 0.00049 -0.00171 115 4XX -0.00034 0.00003 -0.00001 0.00000 0.00000 116 4YY 0.00049 -0.00020 -0.00014 0.00000 0.00000 117 4ZZ -0.00029 0.00010 0.00014 0.00000 0.00000 118 4XY 0.00009 -0.00008 -0.00030 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00008 120 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00000 121 9 H 1S 0.01645 -0.00520 -0.01776 -0.00001 0.00002 122 2S 0.00570 -0.00018 -0.00784 0.00000 0.00001 123 10 H 1S 0.00057 -0.00006 0.00032 -0.00087 0.00010 124 2S 0.00098 -0.00034 0.00009 -0.00109 -0.00016 125 11 H 1S 0.00057 -0.00006 0.00032 0.00087 -0.00010 126 2S 0.00097 -0.00034 0.00009 0.00109 0.00015 127 12 H 1S 0.00013 0.00049 0.00038 0.00000 0.00000 128 2S 0.00046 0.00019 0.00038 0.00000 0.00000 129 13 H 1S 0.00008 0.00043 0.00001 0.00000 0.00000 130 2S -0.00064 0.00045 0.00019 0.00000 0.00000 131 14 H 1S 0.00001 0.00053 -0.00068 0.00000 0.00000 132 2S -0.00029 0.00059 -0.00176 0.00000 0.00000 133 15 H 1S 0.00178 0.00029 -0.00133 0.00000 0.00000 134 2S -0.00106 0.00100 -0.00068 0.00000 0.00000 106 107 108 109 110 106 8 N 1S 2.05979 107 2S -0.11663 0.38958 108 2PX -0.02064 0.04770 0.53151 109 2PY -0.02452 0.05326 0.09841 0.58752 110 2PZ 0.00005 -0.00012 -0.00018 -0.00022 0.47637 111 3S -0.21391 0.46353 0.05351 0.15986 -0.00030 112 3PX -0.01898 0.04712 0.38600 0.16304 -0.00032 113 3PY -0.02868 0.06619 0.11292 0.41850 -0.00034 114 3PZ 0.00005 -0.00012 -0.00027 -0.00035 0.24760 115 4XX -0.01265 -0.00900 -0.02263 0.00837 0.00000 116 4YY -0.01363 -0.00638 0.00450 -0.02482 -0.00005 117 4ZZ -0.02027 0.00771 0.01525 -0.00373 0.00008 118 4XY 0.00535 -0.01134 -0.01222 -0.01316 0.00001 119 4XZ -0.00001 0.00003 0.00005 0.00001 -0.00189 120 4YZ -0.00002 0.00004 0.00001 0.00000 -0.03287 121 9 H 1S -0.00204 0.00032 0.00787 0.01632 -0.00003 122 2S -0.01307 0.02526 0.06493 0.08176 -0.00017 123 10 H 1S -0.04715 0.09872 0.05038 -0.15919 -0.23639 124 2S 0.00299 -0.00861 0.02608 -0.10022 -0.14929 125 11 H 1S -0.04715 0.09871 0.05069 -0.15847 0.23680 126 2S 0.00300 -0.00863 0.02624 -0.09981 0.14957 127 12 H 1S 0.00405 -0.00830 0.02836 0.00892 -0.00001 128 2S 0.00813 -0.01627 0.01952 -0.02628 0.00003 129 13 H 1S 0.00154 -0.00256 0.01649 0.00277 -0.00001 130 2S 0.00126 -0.00197 0.03735 0.01308 -0.00004 131 14 H 1S -0.00060 0.00221 -0.00411 -0.00153 0.00000 132 2S -0.00094 0.00291 -0.00727 -0.00207 0.00001 133 15 H 1S 0.00393 -0.00829 0.00891 -0.01171 0.00001 134 2S 0.00458 -0.00950 0.02244 -0.01635 0.00001 111 112 113 114 115 111 3S 0.59081 112 3PX 0.06104 0.29979 113 3PY 0.14877 0.14563 0.30484 114 3PZ -0.00027 -0.00033 -0.00035 0.13051 115 4XX -0.00894 -0.01374 0.00324 0.00000 0.00175 116 4YY -0.01175 -0.00110 -0.01738 -0.00002 -0.00063 117 4ZZ 0.00896 0.00991 -0.00089 0.00004 -0.00082 118 4XY -0.01444 -0.01062 -0.01039 0.00001 0.00048 119 4XZ 0.00004 0.00004 0.00001 -0.00049 0.00000 120 4YZ 0.00005 0.00002 0.00001 -0.01729 0.00000 121 9 H 1S 0.00644 0.00635 0.01784 -0.00002 -0.00182 122 2S 0.04813 0.05646 0.06683 -0.00014 -0.00204 123 10 H 1S 0.08647 0.01084 -0.10018 -0.12362 -0.00802 124 2S -0.03011 0.00175 -0.06870 -0.07864 -0.00349 125 11 H 1S 0.08644 0.01101 -0.09981 0.12390 -0.00803 126 2S -0.03015 0.00182 -0.06851 0.07885 -0.00349 127 12 H 1S -0.02285 0.02065 0.00623 0.00000 -0.00099 128 2S -0.04116 0.00817 -0.02214 0.00003 -0.00173 129 13 H 1S -0.01730 0.02222 0.00389 -0.00002 0.00051 130 2S -0.01763 0.04039 0.01284 -0.00004 0.00043 131 14 H 1S 0.00273 -0.00256 -0.00189 0.00000 -0.00019 132 2S 0.01249 -0.00825 -0.00107 0.00000 -0.00034 133 15 H 1S -0.02900 0.00799 -0.01410 0.00001 -0.00025 134 2S -0.03347 0.01550 -0.01911 0.00001 -0.00071 116 117 118 119 120 116 4YY 0.00152 117 4ZZ 0.00045 0.00084 118 4XY 0.00038 -0.00040 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00052 120 4YZ 0.00000 -0.00001 0.00000 -0.00014 0.00241 121 9 H 1S 0.00190 -0.00146 0.00140 0.00000 0.00000 122 2S -0.00238 0.00085 -0.00174 0.00001 0.00001 123 10 H 1S 0.00702 0.00541 -0.00081 -0.00010 0.01688 124 2S 0.00536 0.00181 0.00105 -0.00118 0.01130 125 11 H 1S 0.00693 0.00550 -0.00083 0.00012 -0.01689 126 2S 0.00531 0.00186 0.00104 0.00119 -0.01131 127 12 H 1S 0.00170 0.00029 -0.00110 0.00000 0.00000 128 2S 0.00375 0.00043 -0.00100 0.00000 0.00000 129 13 H 1S -0.00009 0.00037 0.00006 0.00000 0.00000 130 2S -0.00058 0.00076 -0.00017 0.00000 0.00000 131 14 H 1S 0.00010 0.00031 0.00029 0.00000 0.00000 132 2S -0.00010 0.00035 0.00048 0.00000 0.00000 133 15 H 1S 0.00153 0.00006 -0.00063 0.00000 0.00000 134 2S 0.00224 0.00065 -0.00186 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.18419 122 2S 0.07550 0.05821 123 10 H 1S -0.00370 -0.01105 0.20476 124 2S -0.00094 -0.01055 0.11121 0.07555 125 11 H 1S -0.00372 -0.01107 -0.03462 -0.04486 0.20476 126 2S -0.00097 -0.01058 -0.04486 -0.03202 0.11123 127 12 H 1S -0.00281 0.00017 -0.00005 0.00809 -0.00004 128 2S -0.00433 -0.00817 0.00857 0.01509 0.00855 129 13 H 1S -0.00032 0.00228 -0.00028 -0.00085 -0.00027 130 2S -0.00214 0.00525 -0.00114 -0.00195 -0.00112 131 14 H 1S 0.00519 0.00838 0.00027 -0.00210 0.00027 132 2S 0.01194 0.01374 0.00003 -0.00294 0.00003 133 15 H 1S 0.00398 -0.00027 0.00396 0.00701 0.00395 134 2S -0.01391 -0.01162 0.00757 0.01053 0.00755 126 127 128 129 130 126 2S 0.07558 127 12 H 1S 0.00806 0.21714 128 2S 0.01504 0.17499 0.16453 129 13 H 1S -0.00083 -0.02185 -0.02320 0.21709 130 2S -0.00192 -0.02238 -0.02444 0.17304 0.15707 131 14 H 1S -0.00210 -0.01062 -0.02388 -0.02177 -0.02280 132 2S -0.00293 -0.02369 -0.03996 -0.02216 -0.02254 133 15 H 1S 0.00699 0.00142 0.00688 -0.01021 -0.02205 134 2S 0.01050 0.00816 0.02089 -0.02158 -0.03495 131 132 133 134 131 14 H 1S 0.21768 132 2S 0.17222 0.15544 133 15 H 1S -0.02234 -0.02430 0.21578 134 2S -0.02406 -0.02660 0.16794 0.15629 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.01475 0.34759 3 2PX 0.00000 0.00000 0.39317 4 2PY 0.00000 0.00000 0.00000 0.42541 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34171 6 3S -0.02948 0.20228 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02634 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01332 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11024 10 4XX -0.00122 -0.00309 0.00000 0.00000 0.00000 11 4YY -0.00123 -0.00356 0.00000 0.00000 0.00000 12 4ZZ -0.00080 -0.01282 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00051 -0.00004 -0.00264 0.00000 17 2S -0.00053 0.01138 0.00072 0.04017 0.00000 18 2PX -0.00001 0.00009 0.00163 0.00072 0.00000 19 2PY -0.00263 0.04188 0.00180 0.09710 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02065 21 3S 0.00153 -0.00297 -0.00018 0.04994 0.00000 22 3PX 0.00028 -0.00055 0.01685 0.00050 0.00000 23 3PY 0.00040 0.00782 0.00091 0.02393 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03322 25 4XX 0.00000 -0.00073 0.00002 -0.00207 0.00000 26 4YY -0.00027 0.00398 0.00012 0.00385 0.00000 27 4ZZ 0.00000 -0.00028 0.00000 -0.00073 0.00000 28 4XY -0.00001 0.00015 0.00141 0.00012 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00213 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 0.00000 -0.00036 0.00000 33 2PX 0.00000 -0.00013 -0.00001 -0.00028 0.00000 34 2PY 0.00000 -0.00031 0.00000 -0.00069 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00007 -0.00099 -0.00144 -0.00459 0.00000 37 3PX 0.00010 -0.00148 0.00004 -0.00162 0.00000 38 3PY -0.00021 -0.00017 -0.00168 -0.00185 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 40 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 41 4YY 0.00000 0.00003 -0.00001 0.00015 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00001 -0.00005 0.00000 49 2PY 0.00000 -0.00001 -0.00006 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00006 -0.00082 -0.00092 -0.00009 0.00000 52 3PX 0.00009 -0.00088 0.00001 -0.00005 0.00000 53 3PY 0.00005 -0.00057 -0.00058 0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00158 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00033 0.00001 0.00000 63 2PX 0.00000 -0.00045 -0.00086 0.00003 0.00000 64 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S -0.00008 -0.00055 -0.00256 -0.00019 0.00000 67 3PX -0.00006 -0.00232 -0.00150 -0.00022 0.00000 68 3PY 0.00002 -0.00024 -0.00050 0.00046 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 70 4XX 0.00000 0.00005 0.00022 -0.00001 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00056 -0.00213 -0.00055 0.00000 77 2S -0.00056 0.01165 0.03119 0.00860 0.00000 78 2PX -0.00238 0.03846 0.06003 0.02350 0.00000 79 2PY -0.00048 0.00714 0.02015 -0.00120 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02092 81 3S 0.00054 0.01197 0.02871 0.00857 0.00000 82 3PX -0.00191 0.02194 0.00920 0.01480 0.00000 83 3PY 0.00074 0.00110 0.00686 0.00382 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03243 85 4XX -0.00017 0.00231 0.00058 0.00177 0.00000 86 4YY 0.00001 -0.00045 -0.00110 -0.00009 0.00000 87 4ZZ 0.00000 -0.00036 -0.00072 -0.00015 0.00000 88 4XY -0.00012 0.00151 0.00199 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00164 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 91 7 O 1S 0.00000 -0.00009 -0.00071 -0.00030 0.00000 92 2S -0.00003 0.00118 0.01181 0.00560 0.00000 93 2PX -0.00040 0.01564 0.03093 0.02286 0.00000 94 2PY -0.00021 0.00805 0.02277 0.00390 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00536 96 3S -0.00087 -0.00410 0.02038 0.00402 0.00000 97 3PX -0.00382 0.02886 0.01960 0.02860 0.00000 98 3PY -0.00223 0.01726 0.02823 -0.00361 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00898 100 4XX -0.00006 0.00094 -0.00207 0.00215 0.00000 101 4YY -0.00003 0.00097 0.00328 -0.00004 0.00000 102 4ZZ 0.00001 -0.00050 -0.00061 -0.00010 0.00000 103 4XY -0.00030 0.00257 0.00321 0.00039 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00120 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00004 -0.00005 -0.00015 0.00000 108 2PX 0.00000 -0.00002 -0.00004 -0.00014 0.00000 109 2PY 0.00000 -0.00012 -0.00008 -0.00035 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 111 3S 0.00010 -0.00185 -0.00231 -0.00427 0.00000 112 3PX 0.00004 -0.00002 -0.00092 -0.00075 0.00000 113 3PY 0.00016 -0.00317 -0.00118 -0.00488 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00039 115 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 116 4YY 0.00000 0.00003 0.00003 0.00008 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00002 0.00009 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 9 H 1S 0.00000 -0.00059 -0.00186 -0.00001 0.00000 122 2S 0.00027 -0.00389 -0.01080 0.00022 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00017 0.00010 0.00043 -0.00020 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00017 0.00010 0.00043 -0.00020 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00016 -0.00002 0.00048 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00016 0.00046 0.00001 0.00000 133 15 H 1S 0.00000 -0.00018 -0.00042 -0.00038 0.00000 134 2S 0.00029 -0.00386 -0.00431 -0.00728 0.00000 6 7 8 9 10 6 3S 0.22253 7 3PX 0.00000 0.03726 8 3PY 0.00000 0.00000 0.03762 9 3PZ 0.00000 0.00000 0.00000 0.11041 10 4XX -0.00113 0.00000 0.00000 0.00000 0.00214 11 4YY -0.00330 0.00000 0.00000 0.00000 -0.00044 12 4ZZ -0.00690 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00011 0.00001 0.00068 0.00000 0.00000 17 2S 0.01245 -0.00062 0.00637 0.00000 -0.00071 18 2PX 0.00003 0.01771 -0.00007 0.00000 0.00001 19 2PY 0.03005 0.00142 0.00534 0.00000 -0.00190 20 2PZ 0.00000 0.00000 0.00000 0.02625 0.00000 21 3S -0.01891 -0.00038 -0.02309 0.00000 -0.00385 22 3PX -0.00047 0.00113 -0.00129 0.00000 -0.00006 23 3PY -0.00077 0.00093 -0.00064 0.00000 -0.00318 24 3PZ 0.00000 0.00000 0.00000 0.04534 0.00000 25 4XX -0.00277 0.00000 -0.00196 0.00000 0.00004 26 4YY 0.00441 0.00001 0.00184 0.00000 -0.00004 27 4ZZ -0.00039 0.00001 -0.00021 0.00000 0.00001 28 4XY 0.00008 -0.00029 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00125 0.00000 31 3 C 1S 0.00002 -0.00013 0.00001 0.00000 0.00000 32 2S -0.00144 0.00143 -0.00131 0.00000 0.00000 33 2PX -0.00049 -0.00009 0.00105 0.00000 0.00000 34 2PY -0.00449 0.00363 -0.00431 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 36 3S -0.00438 0.00442 -0.00010 0.00000 0.00010 37 3PX -0.00148 -0.00093 0.00339 0.00000 0.00008 38 3PY -0.00441 0.00415 -0.00007 0.00000 0.00011 39 3PZ 0.00000 0.00000 0.00000 -0.00348 0.00000 40 4XX -0.00007 0.00001 -0.00010 0.00000 0.00000 41 4YY 0.00031 -0.00014 0.00040 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 -0.00001 0.00000 0.00000 43 4XY 0.00006 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 46 4 C 1S 0.00005 0.00012 0.00003 0.00000 0.00000 47 2S -0.00081 -0.00173 -0.00030 0.00000 0.00000 48 2PX -0.00097 -0.00062 -0.00080 0.00000 0.00000 49 2PY -0.00082 -0.00082 0.00036 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00126 0.00000 51 3S -0.00455 -0.00606 -0.00081 0.00000 0.00000 52 3PX -0.00199 -0.00100 -0.00036 0.00000 0.00007 53 3PY -0.00338 -0.00046 -0.00015 0.00000 -0.00011 54 3PZ 0.00000 0.00000 0.00000 -0.00659 0.00000 55 4XX 0.00000 0.00017 -0.00009 0.00000 0.00000 56 4YY 0.00002 -0.00006 0.00006 0.00000 0.00000 57 4ZZ 0.00002 0.00003 0.00001 0.00000 0.00000 58 4XY -0.00002 0.00006 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00003 -0.00021 -0.00002 0.00000 0.00000 62 2S -0.00071 0.00081 0.00024 0.00000 0.00004 63 2PX -0.00410 -0.00076 0.00086 0.00000 0.00021 64 2PY 0.00022 0.00071 0.00021 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 66 3S 0.00081 0.00242 0.00059 0.00000 0.00039 67 3PX -0.00723 0.00095 0.00056 0.00000 0.00066 68 3PY -0.00018 0.00056 0.00089 0.00000 0.00004 69 3PZ 0.00000 0.00000 0.00000 -0.00311 0.00000 70 4XX 0.00051 0.00070 -0.00002 0.00000 0.00000 71 4YY -0.00016 -0.00028 0.00000 0.00000 0.00000 72 4ZZ 0.00001 -0.00007 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00000 -0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 6 C 1S 0.00004 -0.00053 0.00006 0.00000 -0.00017 77 2S 0.01133 0.01388 -0.00097 0.00000 0.00231 78 2PX 0.02609 0.00280 0.00387 0.00000 -0.00072 79 2PY 0.00871 0.00725 0.00595 0.00000 0.00190 80 2PZ 0.00000 0.00000 0.00000 0.02587 0.00000 81 3S 0.00894 0.00137 -0.00164 0.00000 0.00273 82 3PX 0.01252 -0.00007 0.00190 0.00000 0.00054 83 3PY 0.00315 0.00048 0.00204 0.00000 -0.00016 84 3PZ 0.00000 0.00000 0.00000 0.04324 0.00000 85 4XX 0.00256 0.00085 -0.00017 0.00000 0.00007 86 4YY -0.00156 -0.00132 0.00008 0.00000 -0.00013 87 4ZZ -0.00056 -0.00053 0.00003 0.00000 -0.00003 88 4XY 0.00051 0.00004 -0.00009 0.00000 -0.00015 89 4XZ 0.00000 0.00000 0.00000 0.00096 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 91 7 O 1S 0.00072 0.00096 -0.00035 0.00000 -0.00008 92 2S -0.00954 -0.01687 0.00016 0.00000 0.00139 93 2PX 0.00813 0.00080 -0.00105 0.00000 -0.00076 94 2PY 0.00819 -0.00091 0.00548 0.00000 0.00409 95 2PZ 0.00000 0.00000 0.00000 0.00774 0.00000 96 3S -0.03055 -0.03078 0.00300 0.00000 0.00186 97 3PX 0.01360 -0.00022 -0.00231 0.00000 -0.00041 98 3PY 0.01913 -0.00222 0.01922 0.00000 0.00536 99 3PZ 0.00000 0.00000 0.00000 0.01236 0.00000 100 4XX 0.00062 -0.00067 0.00044 0.00000 0.00006 101 4YY 0.00180 0.00034 -0.00136 0.00000 0.00040 102 4ZZ -0.00087 0.00052 0.00072 0.00000 -0.00006 103 4XY 0.00072 0.00005 0.00007 0.00000 -0.00021 104 4XZ 0.00000 0.00000 0.00000 0.00061 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00055 0.00000 106 8 N 1S 0.00014 -0.00011 0.00017 0.00000 0.00000 107 2S -0.00234 0.00138 -0.00265 0.00000 0.00000 108 2PX 0.00077 0.00131 0.00083 0.00000 0.00001 109 2PY -0.00367 0.00049 -0.00226 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00062 0.00000 111 3S -0.01358 0.00404 -0.01092 0.00000 0.00009 112 3PX 0.00587 0.00233 0.00324 0.00000 0.00013 113 3PY -0.01675 0.00023 -0.00538 0.00000 0.00007 114 3PZ 0.00000 0.00000 0.00000 -0.00180 0.00000 115 4XX -0.00003 0.00005 -0.00002 0.00000 0.00000 116 4YY 0.00040 -0.00006 0.00033 0.00000 0.00000 117 4ZZ -0.00003 -0.00007 -0.00011 0.00000 0.00000 118 4XY -0.00005 0.00004 -0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 121 9 H 1S -0.00197 -0.00700 -0.00051 0.00000 0.00064 122 2S -0.00797 -0.00764 0.00009 0.00000 0.00080 123 10 H 1S 0.00011 -0.00002 0.00008 -0.00015 0.00000 124 2S 0.00129 -0.00012 0.00097 -0.00105 -0.00001 125 11 H 1S 0.00011 -0.00002 0.00007 -0.00015 0.00000 126 2S 0.00129 -0.00012 0.00096 -0.00106 -0.00001 127 12 H 1S 0.00009 -0.00006 0.00021 0.00000 0.00000 128 2S 0.00151 -0.00058 0.00220 0.00000 -0.00001 129 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 130 2S 0.00013 0.00053 0.00005 0.00000 0.00000 131 14 H 1S 0.00011 0.00019 0.00002 0.00000 0.00000 132 2S 0.00154 0.00165 0.00015 0.00000 -0.00002 133 15 H 1S -0.00347 -0.00275 0.00281 0.00000 -0.00002 134 2S -0.01414 -0.00797 0.00653 0.00000 -0.00069 11 12 13 14 15 11 4YY 0.00189 12 4ZZ 0.00013 0.00125 13 4XY 0.00000 0.00000 0.00264 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 16 2 C 1S -0.00027 0.00000 -0.00001 0.00000 0.00000 17 2S 0.00385 -0.00031 0.00005 0.00000 0.00000 18 2PX 0.00009 -0.00001 0.00153 0.00000 0.00000 19 2PY 0.00265 -0.00062 0.00032 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00279 21 3S 0.00643 0.00027 0.00003 0.00000 0.00000 22 3PX 0.00008 0.00008 -0.00051 0.00000 0.00000 23 3PY 0.00239 0.00017 0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00206 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00009 -0.00007 -0.00001 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY -0.00002 0.00000 -0.00022 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00006 0.00000 0.00007 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S -0.00005 -0.00005 0.00019 0.00000 0.00000 37 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00001 -0.00009 0.00020 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00026 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00002 -0.00001 0.00000 0.00000 52 3PX -0.00005 0.00002 -0.00001 0.00000 0.00000 53 3PY 0.00007 0.00001 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 3S -0.00012 -0.00004 0.00004 0.00000 0.00000 67 3PX -0.00014 -0.00005 0.00005 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00014 0.00000 0.00000 77 2S -0.00063 -0.00032 0.00146 0.00000 0.00000 78 2PX -0.00134 -0.00048 0.00272 0.00000 0.00000 79 2PY -0.00011 -0.00017 0.00010 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00248 0.00012 81 3S -0.00183 -0.00038 0.00089 0.00000 0.00000 82 3PX -0.00173 -0.00058 0.00014 0.00000 0.00000 83 3PY -0.00021 0.00012 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00188 0.00004 85 4XX -0.00011 -0.00006 -0.00013 0.00000 0.00000 86 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 7 O 1S -0.00001 0.00000 -0.00021 0.00000 0.00000 92 2S 0.00027 -0.00018 0.00332 0.00000 0.00000 93 2PX 0.00067 -0.00046 0.00461 0.00000 0.00000 94 2PY -0.00059 -0.00023 0.00007 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00283 0.00128 96 3S 0.00175 -0.00104 0.00336 0.00000 0.00000 97 3PX 0.00064 -0.00209 0.00136 0.00000 0.00000 98 3PY -0.00201 -0.00117 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00435 0.00199 100 4XX -0.00009 -0.00002 -0.00004 0.00000 0.00000 101 4YY -0.00008 -0.00003 -0.00002 0.00000 0.00000 102 4ZZ 0.00002 0.00003 -0.00004 0.00000 0.00000 103 4XY 0.00004 -0.00009 0.00016 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00027 0.00004 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 109 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00003 0.00005 0.00018 0.00000 0.00000 112 3PX -0.00007 0.00004 0.00027 0.00000 0.00000 113 3PY 0.00008 0.00001 0.00015 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00003 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00006 0.00001 -0.00003 0.00000 0.00000 122 2S -0.00054 0.00022 -0.00005 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00007 0.00000 0.00008 0.00000 0.00000 134 2S 0.00102 0.00014 0.00021 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05108 17 2S -0.01366 0.33065 18 2PX 0.00000 0.00000 0.37783 19 2PY 0.00000 0.00000 0.00000 0.41692 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38659 21 3S -0.03058 0.20551 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.00466 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07962 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15201 25 4XX -0.00135 -0.00223 0.00000 0.00000 0.00000 26 4YY -0.00131 -0.00276 0.00000 0.00000 0.00000 27 4ZZ -0.00087 -0.01154 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00055 -0.00179 -0.00097 0.00000 32 2S -0.00056 0.01144 0.02534 0.01468 0.00000 33 2PX -0.00196 0.03026 0.03505 0.03309 0.00000 34 2PY -0.00095 0.01382 0.02999 0.00352 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02199 36 3S 0.00032 0.00811 0.03704 0.01371 0.00000 37 3PX -0.00127 0.01403 0.00352 0.01408 0.00000 38 3PY 0.00007 0.00650 0.01431 -0.00213 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03273 40 4XX -0.00009 0.00112 -0.00060 0.00180 0.00000 41 4YY 0.00000 -0.00013 0.00008 -0.00057 0.00000 42 4ZZ 0.00000 -0.00036 -0.00063 -0.00028 0.00000 43 4XY -0.00017 0.00198 0.00228 0.00024 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00179 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00030 -0.00001 0.00000 48 2PX 0.00000 -0.00040 -0.00083 -0.00004 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 51 3S -0.00002 -0.00076 -0.00413 0.00003 0.00000 52 3PX 0.00002 -0.00228 -0.00448 -0.00001 0.00000 53 3PY -0.00002 0.00015 0.00037 -0.00007 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00203 55 4XX 0.00000 0.00004 0.00017 0.00001 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 63 2PX 0.00000 -0.00002 -0.00005 -0.00003 0.00000 64 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00005 -0.00065 -0.00087 -0.00030 0.00000 67 3PX 0.00007 -0.00065 0.00006 -0.00058 0.00000 68 3PY 0.00002 -0.00017 -0.00029 0.00007 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00006 -0.00030 0.00000 78 2PX 0.00000 -0.00019 -0.00006 -0.00040 0.00000 79 2PY 0.00000 -0.00021 -0.00008 -0.00044 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00007 -0.00242 -0.00238 -0.00280 0.00000 82 3PX 0.00019 -0.00281 -0.00091 -0.00422 0.00000 83 3PY -0.00005 -0.00103 -0.00128 0.00195 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 85 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 86 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00004 0.00000 93 2PX 0.00000 -0.00001 0.00000 -0.00007 0.00000 94 2PY 0.00000 -0.00008 -0.00003 -0.00036 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S -0.00001 0.00049 -0.00064 -0.00059 0.00000 97 3PX 0.00001 -0.00023 -0.00010 -0.00160 0.00000 98 3PY 0.00009 -0.00211 -0.00091 -0.00598 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00183 100 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 101 4YY 0.00000 -0.00001 0.00001 0.00002 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 -0.00013 -0.00101 -0.00015 0.00000 107 2S -0.00007 0.00288 0.01807 0.00257 0.00000 108 2PX -0.00068 0.02129 0.05878 0.01147 0.00000 109 2PY -0.00008 0.00215 0.00811 -0.00060 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00130 111 3S -0.00040 -0.00198 0.03915 0.00628 0.00000 112 3PX -0.00358 0.03390 0.04517 0.01054 0.00000 113 3PY -0.00024 0.00127 0.00682 -0.00379 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 115 4XX -0.00020 0.00332 0.00266 0.00135 0.00000 116 4YY 0.00001 -0.00044 -0.00112 0.00001 0.00000 117 4ZZ 0.00000 -0.00040 -0.00073 -0.00012 0.00000 118 4XY -0.00003 0.00022 0.00018 0.00054 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00185 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 9 H 1S 0.00000 -0.00007 -0.00005 -0.00017 0.00000 122 2S 0.00009 -0.00160 -0.00183 -0.00171 0.00000 123 10 H 1S 0.00000 -0.00025 -0.00060 -0.00026 -0.00016 124 2S 0.00016 -0.00209 -0.00339 -0.00217 -0.00209 125 11 H 1S 0.00000 -0.00025 -0.00060 -0.00025 -0.00016 126 2S 0.00016 -0.00209 -0.00340 -0.00216 -0.00210 127 12 H 1S 0.00000 -0.00019 -0.00024 -0.00053 0.00000 128 2S 0.00024 -0.00328 -0.00249 -0.00806 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00014 0.00038 0.00006 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00013 0.00002 0.00048 0.00000 21 22 23 24 25 21 3S 0.31500 22 3PX 0.00000 0.03549 23 3PY 0.00000 0.00000 0.06574 24 3PZ 0.00000 0.00000 0.00000 0.18873 25 4XX -0.00066 0.00000 0.00000 0.00000 0.00245 26 4YY -0.00308 0.00000 0.00000 0.00000 -0.00049 27 4ZZ -0.00681 0.00000 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00025 0.00048 -0.00041 0.00000 -0.00010 32 2S 0.00923 0.00600 0.00415 0.00000 0.00149 33 2PX 0.01770 -0.00259 0.01245 0.00000 -0.00128 34 2PY 0.01531 0.00576 -0.00035 0.00000 0.00234 35 2PZ 0.00000 0.00000 0.00000 0.03143 0.00000 36 3S -0.00813 -0.01259 0.00539 0.00000 0.00158 37 3PX -0.00322 0.00259 0.00762 0.00000 -0.00101 38 3PY 0.00493 -0.00244 -0.00085 0.00000 0.00027 39 3PZ 0.00000 0.00000 0.00000 0.05045 0.00000 40 4XX 0.00112 0.00047 0.00090 0.00000 0.00009 41 4YY -0.00065 -0.00091 -0.00064 0.00000 -0.00024 42 4ZZ -0.00048 -0.00022 -0.00011 0.00000 -0.00001 43 4XY 0.00082 -0.00002 -0.00007 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 46 4 C 1S -0.00003 -0.00035 0.00001 0.00000 0.00000 47 2S -0.00073 0.00302 -0.00016 0.00000 0.00004 48 2PX -0.00365 0.00583 -0.00074 0.00000 0.00022 49 2PY -0.00033 -0.00078 0.00068 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00206 0.00000 51 3S -0.00104 0.00656 -0.00024 0.00000 0.00022 52 3PX -0.00680 0.00618 -0.00052 0.00000 0.00050 53 3PY 0.00018 -0.00075 0.00163 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00954 0.00000 55 4XX 0.00045 0.00039 0.00003 0.00000 0.00001 56 4YY -0.00014 -0.00024 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 58 4XY 0.00003 -0.00001 -0.00010 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 5 C 1S 0.00005 0.00014 0.00001 0.00000 0.00000 62 2S -0.00094 -0.00178 -0.00006 0.00000 0.00000 63 2PX -0.00136 -0.00022 -0.00041 0.00000 0.00000 64 2PY -0.00063 -0.00069 0.00008 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00157 0.00000 66 3S -0.00655 -0.00499 -0.00122 0.00000 0.00001 67 3PX -0.00295 0.00089 -0.00082 0.00000 0.00014 68 3PY -0.00168 -0.00050 -0.00011 0.00000 -0.00011 69 3PZ 0.00000 0.00000 0.00000 -0.00791 0.00000 70 4XX -0.00002 0.00017 -0.00011 0.00000 0.00000 71 4YY 0.00003 -0.00003 0.00004 0.00000 0.00000 72 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 73 4XY -0.00002 0.00004 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00005 -0.00010 0.00016 0.00000 0.00000 77 2S -0.00191 0.00086 -0.00325 0.00000 0.00001 78 2PX -0.00236 0.00094 -0.00325 0.00000 0.00001 79 2PY -0.00459 0.00211 -0.00531 0.00000 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00037 0.00000 81 3S -0.01043 0.00085 -0.00874 0.00000 0.00013 82 3PX -0.00938 0.00019 -0.00677 0.00000 0.00026 83 3PY -0.00167 0.00328 -0.00020 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00132 0.00000 85 4XX -0.00020 -0.00002 -0.00039 0.00000 0.00000 86 4YY 0.00039 -0.00010 0.00070 0.00000 0.00000 87 4ZZ 0.00004 -0.00002 0.00004 0.00000 0.00000 88 4XY 0.00011 0.00006 0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 7 O 1S -0.00007 0.00001 -0.00009 0.00000 0.00000 92 2S 0.00064 0.00044 0.00049 0.00000 0.00000 93 2PX -0.00048 0.00000 -0.00088 0.00000 0.00000 94 2PY -0.00713 0.00362 -0.00559 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00198 0.00000 96 3S 0.00782 -0.00014 0.00400 0.00000 -0.00002 97 3PX -0.00235 -0.00094 -0.00340 0.00000 0.00003 98 3PY -0.03075 0.01063 -0.01600 0.00000 -0.00007 99 3PZ 0.00000 0.00000 0.00000 -0.01139 0.00000 100 4XX -0.00012 -0.00006 -0.00025 0.00000 0.00000 101 4YY -0.00096 0.00061 -0.00044 0.00000 0.00000 102 4ZZ 0.00011 -0.00010 0.00008 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 106 8 N 1S -0.00026 0.00110 0.00014 0.00000 -0.00016 107 2S 0.00239 -0.01055 -0.00130 0.00000 0.00359 108 2PX 0.00574 -0.00336 0.00658 0.00000 0.00051 109 2PY 0.00596 0.00318 -0.00260 0.00000 0.00256 110 2PZ 0.00000 0.00000 0.00000 -0.00173 0.00000 111 3S -0.00281 -0.02284 -0.00012 0.00000 0.00831 112 3PX -0.00347 -0.00351 0.00793 0.00000 -0.00050 113 3PY 0.01013 0.00486 -0.00679 0.00000 0.00320 114 3PZ 0.00000 0.00000 0.00000 -0.00775 0.00000 115 4XX 0.00293 0.00002 0.00081 0.00000 0.00005 116 4YY -0.00137 0.00000 -0.00031 0.00000 -0.00023 117 4ZZ -0.00053 -0.00031 -0.00035 0.00000 0.00001 118 4XY 0.00030 0.00001 0.00045 0.00000 0.00011 119 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00030 0.00000 121 9 H 1S -0.00316 0.00199 -0.00208 0.00000 0.00001 122 2S -0.00436 0.00111 -0.00326 0.00000 0.00033 123 10 H 1S -0.00292 -0.00224 -0.00240 -0.00228 -0.00003 124 2S -0.00561 -0.00072 -0.00356 -0.00682 -0.00057 125 11 H 1S -0.00291 -0.00223 -0.00240 -0.00229 -0.00003 126 2S -0.00560 -0.00071 -0.00356 -0.00685 -0.00057 127 12 H 1S -0.00367 -0.00173 -0.00083 0.00000 -0.00002 128 2S -0.01291 -0.00431 -0.00694 0.00000 -0.00070 129 13 H 1S 0.00012 0.00004 0.00007 0.00000 0.00000 130 2S 0.00175 0.00001 0.00064 0.00000 -0.00002 131 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 132 2S 0.00019 0.00050 -0.00003 0.00000 0.00000 133 15 H 1S 0.00012 -0.00005 0.00034 0.00000 0.00000 134 2S 0.00233 -0.00030 0.00423 0.00000 -0.00001 26 27 28 29 30 26 4YY 0.00181 27 4ZZ 0.00016 0.00099 28 4XY 0.00000 0.00000 0.00170 29 4XZ 0.00000 0.00000 0.00000 0.00079 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 31 3 C 1S 0.00000 0.00000 -0.00019 0.00000 0.00000 32 2S -0.00038 -0.00033 0.00203 0.00000 0.00000 33 2PX -0.00025 -0.00042 0.00229 0.00000 0.00000 34 2PY -0.00067 -0.00029 0.00013 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00148 0.00063 36 3S -0.00056 -0.00040 0.00136 0.00000 0.00000 37 3PX 0.00031 -0.00014 0.00008 0.00000 0.00000 38 3PY -0.00049 -0.00012 -0.00011 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00099 0.00047 40 4XX -0.00016 -0.00002 -0.00011 0.00000 0.00000 41 4YY 0.00006 0.00000 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00005 0.00000 0.00000 43 4XY 0.00000 -0.00003 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S -0.00009 0.00000 -0.00003 0.00000 0.00000 52 3PX -0.00011 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00016 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 -0.00001 0.00000 0.00000 67 3PX -0.00007 0.00000 -0.00003 0.00000 0.00000 68 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00005 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S -0.00004 0.00003 0.00014 0.00000 0.00000 82 3PX -0.00016 0.00002 0.00007 0.00000 0.00000 83 3PY 0.00008 0.00001 0.00014 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00025 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00007 0.00000 0.00001 0.00000 0.00000 97 3PX -0.00002 0.00001 0.00005 0.00000 0.00000 98 3PY 0.00026 0.00004 0.00017 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00001 0.00000 -0.00003 0.00000 0.00000 107 2S -0.00046 -0.00017 0.00061 0.00000 0.00000 108 2PX -0.00046 -0.00045 0.00280 0.00000 0.00000 109 2PY 0.00012 -0.00010 0.00046 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00144 0.00022 111 3S -0.00293 -0.00096 0.00046 0.00000 0.00000 112 3PX -0.00014 -0.00146 0.00117 0.00000 0.00000 113 3PY -0.00090 -0.00035 0.00141 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00135 0.00019 115 4XX -0.00010 -0.00007 0.00004 0.00000 0.00000 116 4YY 0.00004 0.00001 -0.00001 0.00000 0.00000 117 4ZZ 0.00001 0.00001 -0.00001 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 120 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00001 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00022 0.00001 0.00012 0.00000 0.00000 123 10 H 1S 0.00004 0.00001 0.00006 0.00009 0.00003 124 2S 0.00045 0.00014 0.00006 0.00019 0.00007 125 11 H 1S 0.00004 0.00001 0.00006 0.00009 0.00003 126 2S 0.00045 0.00014 0.00006 0.00019 0.00007 127 12 H 1S 0.00010 0.00000 0.00004 0.00000 0.00000 128 2S 0.00115 0.00011 0.00003 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05301 32 2S -0.01385 0.32826 33 2PX 0.00000 0.00000 0.42353 34 2PY 0.00000 0.00000 0.00000 0.41811 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33361 36 3S -0.03311 0.22358 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07867 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07142 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13054 40 4XX -0.00132 -0.00261 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00192 0.00000 0.00000 0.00000 42 4ZZ -0.00088 -0.01152 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00053 -0.00228 -0.00048 0.00000 47 2S -0.00053 0.01097 0.03440 0.00695 0.00000 48 2PX -0.00231 0.03520 0.06294 0.01924 0.00000 49 2PY -0.00048 0.00790 0.02023 -0.00117 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02125 51 3S 0.00044 0.00647 0.03005 0.00684 0.00000 52 3PX -0.00073 0.01670 0.00939 0.00435 0.00000 53 3PY -0.00043 0.00299 0.00884 0.00037 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03133 55 4XX -0.00017 0.00231 0.00004 0.00207 0.00000 56 4YY 0.00001 -0.00051 -0.00098 -0.00009 0.00000 57 4ZZ 0.00000 -0.00034 -0.00066 -0.00017 0.00000 58 4XY -0.00011 0.00125 0.00205 0.00010 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00164 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00010 -0.00015 -0.00023 0.00000 63 2PX 0.00000 -0.00010 -0.00011 -0.00013 0.00000 64 2PY 0.00000 -0.00029 -0.00036 -0.00043 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00005 -0.00032 -0.00072 -0.00293 0.00000 67 3PX -0.00011 0.00080 0.00031 0.00165 0.00000 68 3PY 0.00007 -0.00209 -0.00141 -0.00343 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 70 4XX 0.00000 0.00001 0.00001 0.00001 0.00000 71 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00007 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00003 0.00000 -0.00009 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00077 -0.00001 -0.00179 0.00000 82 3PX 0.00000 0.00003 -0.00022 -0.00004 0.00000 83 3PY 0.00012 -0.00162 0.00005 -0.00200 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00001 0.00001 0.00000 97 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 98 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 108 2PX 0.00000 -0.00009 -0.00042 -0.00001 0.00000 109 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 0.00010 -0.00322 0.00011 0.00000 112 3PX 0.00018 -0.00344 -0.01114 -0.00029 0.00000 113 3PY 0.00001 -0.00032 -0.00036 0.00011 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00056 115 4XX 0.00000 0.00001 0.00006 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00003 0.00007 0.00002 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2S 0.00000 -0.00008 -0.00013 0.00003 -0.00025 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2S 0.00000 -0.00008 -0.00012 0.00003 -0.00025 127 12 H 1S -0.00198 0.03102 0.00097 0.09795 0.00000 128 2S -0.00116 0.01087 0.00073 0.06486 0.00000 129 13 H 1S 0.00000 -0.00020 -0.00072 0.00000 0.00000 130 2S 0.00023 -0.00324 -0.00997 -0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00016 0.00030 0.00022 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31135 37 3PX 0.00000 0.05710 38 3PY 0.00000 0.00000 0.05114 39 3PZ 0.00000 0.00000 0.00000 0.15894 40 4XX -0.00346 0.00000 0.00000 0.00000 0.00113 41 4YY 0.00332 0.00000 0.00000 0.00000 -0.00030 42 4ZZ -0.00777 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00085 -0.00145 0.00018 0.00000 -0.00016 47 2S 0.00283 0.01689 0.00258 0.00000 0.00212 48 2PX 0.02419 0.00886 0.00114 0.00000 -0.00076 49 2PY 0.00043 0.01085 0.00465 0.00000 0.00157 50 2PZ 0.00000 0.00000 0.00000 0.03238 0.00000 51 3S -0.02395 0.01329 0.00194 0.00000 0.00275 52 3PX 0.00539 -0.00033 -0.00102 0.00000 -0.00027 53 3PY -0.00390 0.00546 0.00621 0.00000 0.00064 54 3PZ 0.00000 0.00000 0.00000 0.05193 0.00000 55 4XX 0.00203 0.00040 0.00035 0.00000 0.00015 56 4YY -0.00075 -0.00108 -0.00027 0.00000 -0.00009 57 4ZZ -0.00041 -0.00049 -0.00010 0.00000 -0.00004 58 4XY 0.00055 0.00013 0.00021 0.00000 -0.00016 59 4XZ 0.00000 0.00000 0.00000 0.00110 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 61 5 C 1S -0.00007 0.00010 -0.00016 0.00000 0.00000 62 2S -0.00013 -0.00180 0.00064 0.00000 -0.00001 63 2PX -0.00239 -0.00106 -0.00084 0.00000 0.00000 64 2PY -0.00067 -0.00349 0.00196 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00100 0.00000 66 3S 0.00285 -0.00283 -0.00107 0.00000 -0.00015 67 3PX -0.00119 -0.00011 0.00026 0.00000 0.00003 68 3PY -0.00283 -0.00350 -0.00037 0.00000 -0.00018 69 3PZ 0.00000 0.00000 0.00000 -0.00464 0.00000 70 4XX 0.00006 0.00017 -0.00009 0.00000 0.00000 71 4YY 0.00000 -0.00004 0.00014 0.00000 0.00000 72 4ZZ -0.00001 0.00002 -0.00003 0.00000 0.00000 73 4XY 0.00019 0.00011 0.00009 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 76 6 C 1S 0.00004 0.00000 0.00009 0.00000 0.00000 77 2S -0.00068 -0.00003 -0.00117 0.00000 0.00000 78 2PX 0.00003 -0.00034 0.00001 0.00000 0.00000 79 2PY -0.00158 0.00002 -0.00133 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 81 3S -0.00489 -0.00014 -0.00500 0.00000 0.00002 82 3PX 0.00018 -0.00070 0.00000 0.00000 0.00000 83 3PY -0.00688 0.00022 -0.00301 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00834 0.00000 85 4XX 0.00003 0.00000 0.00001 0.00000 0.00000 86 4YY -0.00003 -0.00001 0.00005 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00003 0.00001 0.00003 0.00000 0.00000 94 2PY 0.00008 0.00010 0.00014 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00011 0.00010 -0.00002 0.00000 0.00000 97 3PX 0.00053 0.00020 0.00046 0.00000 0.00000 98 3PY 0.00105 0.00107 0.00140 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00001 0.00001 0.00002 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00002 0.00010 0.00001 0.00000 0.00000 107 2S -0.00031 -0.00169 -0.00012 0.00000 0.00000 108 2PX -0.00581 -0.00136 -0.00062 0.00000 0.00004 109 2PY -0.00035 0.00056 0.00004 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 111 3S -0.00101 -0.01149 -0.00044 0.00000 0.00012 112 3PX -0.03119 -0.00569 -0.00219 0.00000 0.00091 113 3PY -0.00213 0.00170 0.00058 0.00000 0.00003 114 3PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 115 4XX -0.00020 0.00015 -0.00002 0.00000 0.00000 116 4YY -0.00005 0.00011 0.00000 0.00000 0.00000 117 4ZZ 0.00007 0.00000 0.00001 0.00000 0.00000 118 4XY -0.00001 0.00005 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 121 9 H 1S 0.00003 0.00003 0.00004 0.00000 0.00000 122 2S 0.00073 0.00011 0.00034 0.00000 0.00000 123 10 H 1S -0.00013 0.00038 -0.00001 -0.00033 0.00000 124 2S -0.00034 0.00132 0.00000 -0.00113 -0.00003 125 11 H 1S -0.00012 0.00038 -0.00001 -0.00033 0.00000 126 2S -0.00033 0.00132 0.00000 -0.00113 -0.00003 127 12 H 1S 0.03782 0.00071 0.04229 0.00000 -0.00124 128 2S 0.01581 0.00099 0.03909 0.00000 -0.00329 129 13 H 1S -0.00356 -0.00141 0.00001 0.00000 0.00012 130 2S -0.00987 -0.00816 -0.00001 0.00000 0.00069 131 14 H 1S 0.00010 0.00023 0.00002 0.00000 0.00000 132 2S 0.00131 0.00236 0.00022 0.00000 0.00000 133 15 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 134 2S 0.00005 -0.00001 0.00012 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00179 42 4ZZ -0.00004 0.00094 43 4XY 0.00000 0.00000 0.00109 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 C 1S 0.00001 0.00000 -0.00011 0.00000 0.00000 47 2S -0.00044 -0.00033 0.00123 0.00000 0.00000 48 2PX -0.00057 -0.00065 0.00227 0.00000 0.00000 49 2PY -0.00009 -0.00008 0.00011 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00191 0.00028 51 3S -0.00139 -0.00049 0.00045 0.00000 0.00000 52 3PX -0.00049 -0.00047 0.00013 0.00000 0.00000 53 3PY -0.00037 -0.00004 0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00140 0.00015 55 4XX -0.00016 -0.00004 -0.00013 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00003 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00010 0.00000 0.00010 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 66 3S 0.00029 -0.00001 0.00012 0.00000 0.00000 67 3PX -0.00007 -0.00003 0.00002 0.00000 0.00000 68 3PY 0.00048 -0.00001 0.00014 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00018 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 0.00002 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY 0.00013 0.00003 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00007 0.00002 -0.00003 0.00000 0.00000 112 3PX -0.00026 0.00006 -0.00008 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00002 0.00000 0.00000 -0.00002 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00002 0.00000 0.00000 -0.00002 0.00000 127 12 H 1S 0.00732 -0.00072 0.00022 0.00000 0.00000 128 2S 0.00663 -0.00076 0.00005 0.00000 0.00000 129 13 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 130 2S -0.00029 0.00008 0.00002 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00002 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05221 47 2S -0.01351 0.32473 48 2PX 0.00000 0.00000 0.41566 49 2PY 0.00000 0.00000 0.00000 0.41631 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34680 51 3S -0.03137 0.21084 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07285 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06921 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13725 55 4XX -0.00153 0.00064 0.00000 0.00000 0.00000 56 4YY -0.00142 -0.00116 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01139 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00052 -0.00002 -0.00272 0.00000 62 2S -0.00052 0.01070 0.00039 0.04152 0.00000 63 2PX -0.00002 0.00024 0.00116 0.00095 0.00000 64 2PY -0.00272 0.04150 0.00110 0.09762 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02089 66 3S 0.00047 0.00630 -0.00026 0.03431 0.00000 67 3PX 0.00004 0.00023 0.00649 -0.00037 0.00000 68 3PY -0.00127 0.01952 0.00076 0.01690 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03105 70 4XX 0.00000 -0.00058 0.00002 -0.00145 0.00000 71 4YY -0.00026 0.00350 0.00008 0.00199 0.00000 72 4ZZ 0.00000 -0.00034 0.00000 -0.00078 0.00000 73 4XY 0.00000 0.00007 0.00198 0.00022 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00004 -0.00032 0.00000 78 2PX 0.00000 -0.00009 -0.00002 -0.00024 0.00000 79 2PY 0.00000 -0.00028 -0.00006 -0.00067 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 3S -0.00007 0.00017 -0.00131 -0.00126 0.00000 82 3PX 0.00007 -0.00112 0.00004 -0.00301 0.00000 83 3PY -0.00014 0.00019 -0.00105 0.00094 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00177 85 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00016 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00001 0.00005 0.00000 0.00000 112 3PX 0.00000 0.00005 0.00021 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00018 -0.00028 -0.00042 0.00000 128 2S 0.00022 -0.00304 -0.00413 -0.00690 0.00000 129 13 H 1S -0.00203 0.03187 0.06596 0.03307 0.00000 130 2S -0.00147 0.01445 0.04240 0.02172 0.00000 131 14 H 1S 0.00000 -0.00019 -0.00019 -0.00054 0.00000 132 2S 0.00023 -0.00314 -0.00300 -0.00749 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00014 0.00001 0.00047 0.00000 51 52 53 54 55 51 3S 0.24051 52 3PX 0.00000 0.04619 53 3PY 0.00000 0.00000 0.04129 54 3PZ 0.00000 0.00000 0.00000 0.16986 55 4XX 0.00093 0.00000 0.00000 0.00000 0.00121 56 4YY -0.00076 0.00000 0.00000 0.00000 -0.00019 57 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00042 -0.00006 -0.00110 0.00000 0.00000 62 2S 0.00705 0.00001 0.01942 0.00000 -0.00059 63 2PX 0.00092 0.00650 0.00007 0.00000 0.00001 64 2PY 0.03350 0.00116 0.01650 0.00000 -0.00152 65 2PZ 0.00000 0.00000 0.00000 0.03174 0.00000 66 3S -0.00897 -0.00047 0.01674 0.00000 -0.00169 67 3PX 0.00069 0.00828 -0.00020 0.00000 0.00000 68 3PY 0.01725 0.00066 0.00221 0.00000 -0.00169 69 3PZ 0.00000 0.00000 0.00000 0.05111 0.00000 70 4XX -0.00201 -0.00003 -0.00160 0.00000 0.00003 71 4YY 0.00373 0.00008 0.00070 0.00000 -0.00001 72 4ZZ -0.00049 0.00001 -0.00056 0.00000 0.00001 73 4XY -0.00001 0.00042 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 76 6 C 1S -0.00004 -0.00007 0.00004 0.00000 0.00000 77 2S -0.00042 0.00053 -0.00184 0.00000 0.00000 78 2PX 0.00022 -0.00003 -0.00044 0.00000 0.00000 79 2PY -0.00382 0.00129 -0.00435 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 81 3S 0.00358 -0.00068 -0.00297 0.00000 -0.00005 82 3PX -0.00055 -0.00002 -0.00217 0.00000 0.00005 83 3PY -0.00239 0.00004 -0.00109 0.00000 -0.00014 84 3PZ 0.00000 0.00000 0.00000 -0.00799 0.00000 85 4XX -0.00019 0.00000 -0.00021 0.00000 0.00000 86 4YY 0.00043 -0.00003 0.00061 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00005 0.00000 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00001 0.00000 0.00000 97 3PX -0.00002 -0.00008 0.00008 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00009 0.00019 0.00001 0.00000 0.00000 109 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00009 0.00036 -0.00001 0.00000 0.00000 112 3PX 0.00180 0.00298 0.00017 0.00000 -0.00001 113 3PY -0.00007 -0.00012 0.00017 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00009 0.00002 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00002 0.00003 0.00001 0.00007 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00002 0.00003 0.00001 0.00007 0.00000 127 12 H 1S -0.00315 -0.00107 -0.00092 0.00000 -0.00003 128 2S -0.00942 -0.00408 -0.00540 0.00000 -0.00066 129 13 H 1S 0.03751 0.02943 0.01450 0.00000 0.00247 130 2S 0.01937 0.02741 0.01354 0.00000 0.00272 131 14 H 1S -0.00397 -0.00007 -0.00219 0.00000 0.00001 132 2S -0.01296 -0.00193 -0.00818 0.00000 0.00035 133 15 H 1S 0.00010 -0.00002 0.00022 0.00000 0.00000 134 2S 0.00148 -0.00017 0.00255 0.00000 -0.00001 56 57 58 59 60 56 4YY 0.00102 57 4ZZ 0.00006 0.00092 58 4XY 0.00000 0.00000 0.00162 59 4XZ 0.00000 0.00000 0.00000 0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 61 5 C 1S -0.00026 0.00000 -0.00001 0.00000 0.00000 62 2S 0.00357 -0.00034 0.00006 0.00000 0.00000 63 2PX 0.00016 -0.00001 0.00199 0.00000 0.00000 64 2PY 0.00221 -0.00077 0.00008 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00193 66 3S 0.00342 -0.00051 0.00006 0.00000 0.00000 67 3PX -0.00003 -0.00002 0.00053 0.00000 0.00000 68 3PY 0.00087 -0.00056 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00002 0.00130 70 4XX -0.00003 0.00001 -0.00001 0.00000 0.00000 71 4YY -0.00002 -0.00006 -0.00002 0.00000 0.00000 72 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00000 -0.00032 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 79 2PY 0.00007 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00013 -0.00001 0.00013 0.00000 0.00000 82 3PX 0.00004 0.00001 0.00000 0.00000 0.00000 83 3PY 0.00029 -0.00003 0.00010 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00025 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00006 0.00000 0.00007 0.00000 0.00000 128 2S 0.00082 0.00008 0.00020 0.00000 0.00000 129 13 H 1S -0.00035 -0.00072 0.00407 0.00000 0.00000 130 2S -0.00050 -0.00079 0.00089 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 132 2S -0.00034 0.00008 0.00038 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05266 62 2S -0.01388 0.32932 63 2PX 0.00000 0.00000 0.42238 64 2PY 0.00000 0.00000 0.00000 0.42171 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32692 66 3S -0.03148 0.21277 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07322 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07075 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12502 70 4XX -0.00158 0.00133 0.00000 0.00000 0.00000 71 4YY -0.00136 -0.00205 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01157 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00055 -0.00189 -0.00095 0.00000 77 2S -0.00055 0.01121 0.02811 0.01510 0.00000 78 2PX -0.00184 0.02786 0.03518 0.03136 0.00000 79 2PY -0.00097 0.01395 0.03088 0.00402 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02189 81 3S 0.00063 0.00555 0.02351 0.00428 0.00000 82 3PX -0.00112 0.01182 0.00234 0.01518 0.00000 83 3PY -0.00008 0.00692 0.00642 0.00048 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03218 85 4XX -0.00009 0.00105 -0.00159 0.00170 0.00000 86 4YY -0.00001 -0.00002 0.00081 -0.00064 0.00000 87 4ZZ 0.00000 -0.00035 -0.00056 -0.00020 0.00000 88 4XY -0.00017 0.00190 0.00214 0.00014 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 0.00003 0.00000 0.00000 97 3PX 0.00000 0.00001 0.00006 0.00001 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00016 0.00006 0.00048 0.00000 129 13 H 1S 0.00000 -0.00019 -0.00009 -0.00063 0.00000 130 2S 0.00022 -0.00315 -0.00151 -0.00901 0.00000 131 14 H 1S -0.00200 0.03159 0.08209 0.01774 0.00000 132 2S -0.00136 0.01342 0.05249 0.01171 0.00000 133 15 H 1S 0.00000 -0.00017 -0.00016 -0.00052 0.00000 134 2S 0.00019 -0.00266 -0.00196 -0.00798 0.00000 66 67 68 69 70 66 3S 0.23502 67 3PX 0.00000 0.04402 68 3PY 0.00000 0.00000 0.04148 69 3PZ 0.00000 0.00000 0.00000 0.14837 70 4XX 0.00252 0.00000 0.00000 0.00000 0.00147 71 4YY -0.00232 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00742 0.00000 0.00000 0.00000 -0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00019 -0.00070 -0.00074 0.00000 -0.00008 77 2S 0.00903 0.01506 0.00673 0.00000 0.00116 78 2PX 0.01918 0.00229 0.01252 0.00000 -0.00107 79 2PY 0.01686 0.01036 -0.00190 0.00000 0.00253 80 2PZ 0.00000 0.00000 0.00000 0.03243 0.00000 81 3S -0.00765 0.01266 -0.00108 0.00000 0.00042 82 3PX 0.00479 -0.00128 0.00775 0.00000 -0.00037 83 3PY 0.00863 0.00284 0.00157 0.00000 0.00041 84 3PZ 0.00000 0.00000 0.00000 0.05176 0.00000 85 4XX 0.00193 -0.00062 0.00071 0.00000 0.00016 86 4YY -0.00101 0.00001 -0.00059 0.00000 -0.00028 87 4ZZ -0.00056 -0.00044 -0.00011 0.00000 -0.00002 88 4XY 0.00071 0.00007 -0.00007 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00086 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 0.00005 0.00001 0.00000 0.00000 93 2PX 0.00004 0.00007 0.00004 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00035 0.00075 0.00014 0.00000 0.00000 97 3PX 0.00055 0.00076 0.00035 0.00000 0.00000 98 3PY 0.00007 0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00010 -0.00005 0.00000 0.00000 112 3PX 0.00007 -0.00006 0.00007 0.00000 0.00000 113 3PY 0.00002 0.00013 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00005 -0.00007 -0.00001 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00001 0.00001 0.00002 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00001 0.00001 0.00002 0.00000 127 12 H 1S 0.00009 -0.00004 0.00023 0.00000 0.00000 128 2S 0.00134 -0.00036 0.00279 0.00000 -0.00001 129 13 H 1S -0.00362 0.00000 -0.00215 0.00000 0.00000 130 2S -0.01147 -0.00118 -0.00936 0.00000 0.00009 131 14 H 1S 0.03859 0.03627 0.00759 0.00000 0.00465 132 2S 0.02260 0.03258 0.00741 0.00000 0.00456 133 15 H 1S -0.00407 -0.00132 -0.00185 0.00000 -0.00003 134 2S -0.01325 -0.00371 -0.00839 0.00000 -0.00063 71 72 73 74 75 71 4YY 0.00106 72 4ZZ 0.00009 0.00094 73 4XY 0.00000 0.00000 0.00146 74 4XZ 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 76 6 C 1S -0.00001 0.00000 -0.00018 0.00000 0.00000 77 2S -0.00014 -0.00034 0.00196 0.00000 0.00000 78 2PX 0.00009 -0.00052 0.00208 0.00000 0.00000 79 2PY -0.00070 -0.00033 0.00022 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00143 0.00087 81 3S 0.00034 -0.00042 0.00084 0.00000 0.00000 82 3PX 0.00003 -0.00035 0.00010 0.00000 0.00000 83 3PY -0.00048 -0.00025 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00097 0.00068 85 4XX -0.00018 -0.00002 -0.00014 0.00000 0.00000 86 4YY 0.00005 0.00000 0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 129 13 H 1S 0.00004 0.00000 0.00007 0.00000 0.00000 130 2S -0.00001 0.00008 0.00032 0.00000 0.00000 131 14 H 1S -0.00104 -0.00073 0.00274 0.00000 0.00000 132 2S -0.00194 -0.00080 0.00060 0.00000 0.00000 133 15 H 1S 0.00009 0.00000 0.00003 0.00000 0.00000 134 2S 0.00093 0.00008 0.00003 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05230 77 2S -0.01349 0.32466 78 2PX 0.00000 0.00000 0.41100 79 2PY 0.00000 0.00000 0.00000 0.42325 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35278 81 3S -0.03153 0.21183 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08139 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06232 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14204 85 4XX -0.00133 -0.00250 0.00000 0.00000 0.00000 86 4YY -0.00164 0.00221 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01130 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 -0.00009 0.00000 0.00000 93 2PX 0.00000 -0.00007 -0.00031 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S 0.00002 -0.00061 -0.00389 -0.00011 0.00000 97 3PX 0.00005 -0.00135 -0.00435 -0.00011 0.00000 98 3PY 0.00000 0.00009 0.00003 0.00011 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00171 100 4XX 0.00000 0.00003 0.00027 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00001 0.00004 0.00003 0.00000 112 3PX 0.00000 0.00002 0.00007 0.00004 0.00000 113 3PY 0.00000 0.00002 0.00003 0.00003 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00023 0.00072 0.00002 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00015 0.00020 0.00029 0.00000 131 14 H 1S 0.00000 -0.00021 -0.00070 -0.00002 0.00000 132 2S 0.00024 -0.00342 -0.00969 -0.00020 0.00000 133 15 H 1S -0.00203 0.03172 0.00064 0.09900 0.00000 134 2S -0.00115 0.01095 0.00056 0.06283 0.00000 81 82 83 84 85 81 3S 0.25498 82 3PX 0.00000 0.06087 83 3PY 0.00000 0.00000 0.03918 84 3PZ 0.00000 0.00000 0.00000 0.17905 85 4XX -0.00263 0.00000 0.00000 0.00000 0.00124 86 4YY 0.00309 0.00000 0.00000 0.00000 -0.00031 87 4ZZ -0.00730 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00012 0.00003 0.00000 0.00000 0.00000 92 2S -0.00240 -0.00037 0.00014 0.00000 0.00000 93 2PX -0.00224 -0.00038 0.00016 0.00000 0.00003 94 2PY 0.00015 0.00015 -0.00068 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 96 3S -0.01195 -0.00688 0.00019 0.00000 0.00007 97 3PX -0.00763 -0.00055 0.00038 0.00000 0.00063 98 3PY 0.00069 0.00040 -0.00288 0.00000 0.00003 99 3PZ 0.00000 0.00000 0.00000 -0.01064 0.00000 100 4XX 0.00023 0.00088 0.00000 0.00000 0.00001 101 4YY 0.00012 -0.00003 0.00001 0.00000 0.00000 102 4ZZ 0.00001 -0.00002 -0.00001 0.00000 0.00000 103 4XY -0.00003 -0.00001 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00005 0.00003 0.00000 0.00000 108 2PX 0.00004 0.00007 -0.00001 0.00000 0.00000 109 2PY 0.00002 0.00011 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00042 0.00098 0.00045 0.00000 0.00000 112 3PX 0.00068 0.00069 0.00003 0.00000 0.00000 113 3PY 0.00035 0.00117 0.00023 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00023 0.00034 -0.00003 0.00000 0.00000 122 2S 0.00189 0.00247 0.00003 0.00000 -0.00001 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00003 -0.00010 -0.00001 -0.00001 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00004 -0.00010 -0.00001 -0.00001 0.00000 127 12 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 128 2S 0.00018 0.00000 0.00044 0.00000 0.00000 129 13 H 1S 0.00009 0.00016 0.00006 0.00000 0.00000 130 2S 0.00106 0.00162 0.00067 0.00000 0.00000 131 14 H 1S -0.00406 -0.00148 -0.00024 0.00000 0.00014 132 2S -0.01306 -0.00867 -0.00054 0.00000 0.00100 133 15 H 1S 0.04162 0.00071 0.03963 0.00000 -0.00121 134 2S 0.02042 0.00090 0.03184 0.00000 -0.00335 86 87 88 89 90 86 4YY 0.00180 87 4ZZ -0.00004 0.00092 88 4XY 0.00000 0.00000 0.00096 89 4XZ 0.00000 0.00000 0.00000 0.00064 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00002 0.00000 0.00000 97 3PX -0.00012 0.00001 0.00004 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00001 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00002 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 132 2S -0.00047 0.00009 -0.00008 0.00000 0.00000 133 15 H 1S 0.00725 -0.00071 0.00006 0.00000 0.00000 134 2S 0.00646 -0.00067 0.00001 0.00000 0.00000 91 92 93 94 95 91 7 O 1S 2.07440 92 2S -0.04130 0.50014 93 2PX 0.00000 0.00000 0.54970 94 2PY 0.00000 0.00000 0.00000 0.68352 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.79607 96 3S -0.03910 0.44215 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.15304 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.22390 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.29382 100 4XX -0.00069 0.00490 0.00000 0.00000 0.00000 101 4YY -0.00045 -0.00412 0.00000 0.00000 0.00000 102 4ZZ -0.00040 -0.00552 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00015 -0.00001 -0.00072 0.00000 112 3PX 0.00000 0.00002 -0.00018 0.00007 0.00000 113 3PY 0.00003 -0.00060 -0.00017 -0.00119 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00100 0.01666 0.04709 0.03791 0.00000 122 2S 0.00081 -0.01153 0.01189 0.00673 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00003 0.00001 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00003 0.00001 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00005 -0.00041 0.00041 0.00000 96 97 98 99 100 96 3S 0.70209 97 3PX 0.00000 0.17418 98 3PY 0.00000 0.00000 0.29273 99 3PZ 0.00000 0.00000 0.00000 0.43428 100 4XX 0.00647 0.00000 0.00000 0.00000 0.00080 101 4YY -0.01084 0.00000 0.00000 0.00000 -0.00008 102 4ZZ -0.00684 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 107 2S -0.00015 -0.00005 -0.00058 0.00000 0.00000 108 2PX 0.00002 -0.00013 0.00005 0.00000 0.00000 109 2PY -0.00050 -0.00023 -0.00158 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 111 3S -0.00233 -0.00024 -0.00540 0.00000 0.00002 112 3PX 0.00022 -0.00215 0.00041 0.00000 0.00001 113 3PY -0.00591 -0.00159 -0.00646 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 0.00127 0.00000 115 4XX 0.00001 0.00000 -0.00004 0.00000 0.00000 116 4YY 0.00005 0.00003 0.00025 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 118 4XY -0.00001 0.00001 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 121 9 H 1S 0.01546 0.05060 0.05162 0.00000 0.00114 122 2S -0.03991 0.01755 0.01443 0.00000 0.00058 123 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 124 2S 0.00010 0.00005 0.00034 0.00012 0.00000 125 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 126 2S 0.00010 0.00005 0.00034 0.00012 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00001 -0.00001 -0.00003 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00002 -0.00004 0.00000 0.00000 0.00000 133 15 H 1S -0.00017 -0.00045 0.00005 0.00000 0.00000 134 2S 0.00008 -0.00296 0.00222 0.00000 -0.00009 101 102 103 104 105 101 4YY 0.00348 102 4ZZ -0.00020 0.00063 103 4XY 0.00000 0.00000 0.00273 104 4XZ 0.00000 0.00000 0.00000 0.00020 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00203 106 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00011 0.00002 0.00001 0.00000 0.00000 112 3PX -0.00001 0.00000 -0.00004 0.00000 0.00000 113 3PY -0.00005 0.00004 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00531 -0.00081 0.00581 0.00000 0.00000 122 2S 0.00241 -0.00007 0.00049 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00001 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 0.00002 0.00001 0.00000 0.00000 106 107 108 109 110 106 8 N 1S 2.05979 107 2S -0.02592 0.38958 108 2PX 0.00000 0.00000 0.53151 109 2PY 0.00000 0.00000 0.00000 0.58752 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.47637 111 3S -0.03676 0.35947 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20045 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.21733 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12858 115 4XX -0.00064 -0.00573 0.00000 0.00000 0.00000 116 4YY -0.00069 -0.00406 0.00000 0.00000 0.00000 117 4ZZ -0.00102 0.00490 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00001 0.00017 0.00000 122 2S -0.00018 0.00246 0.00098 0.00696 0.00000 123 10 H 1S -0.00160 0.02546 0.00305 0.02918 0.06152 124 2S 0.00024 -0.00364 0.00095 0.01105 0.02336 125 11 H 1S -0.00160 0.02546 0.00309 0.02892 0.06173 126 2S 0.00024 -0.00364 0.00096 0.01096 0.02345 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00002 -0.00030 -0.00036 0.00028 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.59081 112 3PX 0.00000 0.29979 113 3PY 0.00000 0.00000 0.30484 114 3PZ 0.00000 0.00000 0.00000 0.13051 115 4XX -0.00599 0.00000 0.00000 0.00000 0.00175 116 4YY -0.00787 0.00000 0.00000 0.00000 -0.00021 117 4ZZ 0.00600 0.00000 0.00000 0.00000 -0.00027 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00043 0.00020 0.00315 0.00000 -0.00001 122 2S 0.01218 0.00384 0.02553 0.00000 -0.00018 123 10 H 1S 0.03505 0.00112 0.03136 0.05493 -0.00125 124 2S -0.02115 0.00018 0.02090 0.03397 -0.00133 125 11 H 1S 0.03504 0.00115 0.03111 0.05516 -0.00125 126 2S -0.02118 0.00018 0.02076 0.03412 -0.00133 127 12 H 1S -0.00020 -0.00056 -0.00010 0.00000 0.00000 128 2S -0.00327 -0.00117 0.00185 0.00000 -0.00006 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 -0.00011 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00004 -0.00004 -0.00006 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00152 117 4ZZ 0.00015 0.00084 118 4XY 0.00000 0.00000 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00052 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00241 121 9 H 1S 0.00005 0.00000 0.00001 0.00000 0.00000 122 2S -0.00036 0.00007 -0.00004 0.00000 0.00000 123 10 H 1S 0.00183 0.00206 0.00005 0.00001 0.00489 124 2S 0.00216 0.00077 -0.00001 0.00002 0.00067 125 11 H 1S 0.00180 0.00210 0.00006 0.00001 0.00488 126 2S 0.00213 0.00080 -0.00001 0.00002 0.00067 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00008 0.00001 -0.00002 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.18419 122 2S 0.04970 0.05821 123 10 H 1S 0.00000 -0.00023 0.20476 124 2S -0.00002 -0.00126 0.07321 0.07555 125 11 H 1S 0.00000 -0.00023 -0.00113 -0.00840 0.20476 126 2S -0.00002 -0.00127 -0.00840 -0.01480 0.07322 127 12 H 1S 0.00000 0.00000 0.00000 0.00012 0.00000 128 2S 0.00000 -0.00003 0.00013 0.00149 0.00013 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00030 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.07558 127 12 H 1S 0.00012 0.21714 128 2S 0.00148 0.11519 0.16453 129 13 H 1S 0.00000 -0.00001 -0.00084 0.21709 130 2S 0.00000 -0.00081 -0.00409 0.11391 0.15707 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00083 132 2S 0.00000 0.00000 -0.00019 -0.00081 -0.00379 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 0.00000 -0.00016 131 132 133 134 131 14 H 1S 0.21768 132 2S 0.11337 0.15544 133 15 H 1S -0.00001 -0.00087 0.21578 134 2S -0.00086 -0.00444 0.11056 0.15629 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.71926 3 2PX 0.70278 4 2PY 0.74650 5 2PZ 0.57581 6 3S 0.40120 7 3PX 0.05121 8 3PY 0.06999 9 3PZ 0.36508 10 4XX 0.00703 11 4YY 0.00345 12 4ZZ -0.02646 13 4XY 0.02266 14 4XZ 0.01370 15 4YZ 0.00968 16 2 C 1S 1.99183 17 2S 0.70400 18 2PX 0.68655 19 2PY 0.74689 20 2PZ 0.63866 21 3S 0.41810 22 3PX 0.03828 23 3PY 0.13911 24 3PZ 0.44653 25 4XX 0.01039 26 4YY 0.00310 27 4ZZ -0.02450 28 4XY 0.01634 29 4XZ 0.00670 30 4YZ 0.00606 31 3 C 1S 1.99191 32 2S 0.70974 33 2PX 0.76413 34 2PY 0.74387 35 2PZ 0.57002 36 3S 0.52417 37 3PX 0.19167 38 3PY 0.22592 39 3PZ 0.43433 40 4XX 0.00062 41 4YY 0.01367 42 4ZZ -0.02473 43 4XY 0.01069 44 4XZ 0.00742 45 4YZ 0.00198 46 4 C 1S 1.99185 47 2S 0.70510 48 2PX 0.74625 49 2PY 0.75141 50 2PZ 0.58876 51 3S 0.51638 52 3PX 0.21038 53 3PY 0.18109 54 3PZ 0.44749 55 4XX 0.00838 56 4YY 0.00355 57 4ZZ -0.02445 58 4XY 0.01403 59 4XZ 0.00335 60 4YZ 0.00460 61 5 C 1S 1.99190 62 2S 0.71092 63 2PX 0.75215 64 2PY 0.76014 65 2PZ 0.55931 66 3S 0.52321 67 3PX 0.22542 68 3PY 0.17356 69 3PZ 0.42390 70 4XX 0.01090 71 4YY 0.00171 72 4ZZ -0.02472 73 4XY 0.01302 74 4XZ 0.00293 75 4YZ 0.00622 76 6 C 1S 1.99184 77 2S 0.70544 78 2PX 0.74949 79 2PY 0.75242 80 2PZ 0.59625 81 3S 0.51382 82 3PX 0.19901 83 3PY 0.20068 84 3PZ 0.45407 85 4XX 0.00128 86 4YY 0.01430 87 4ZZ -0.02430 88 4XY 0.00982 89 4XZ 0.00556 90 4YZ 0.00219 91 7 O 1S 1.99221 92 2S 0.89668 93 2PX 0.83792 94 2PY 0.99169 95 2PZ 1.10334 96 3S 1.01720 97 3PX 0.45293 98 3PY 0.60753 99 3PZ 0.73182 100 4XX 0.01522 101 4YY -0.00007 102 4ZZ -0.01396 103 4XY 0.01566 104 4XZ 0.00221 105 4YZ 0.00386 106 8 N 1S 1.99172 107 2S 0.77492 108 2PX 0.83764 109 2PY 0.90360 110 2PZ 0.77510 111 3S 0.91387 112 3PX 0.55324 113 3PY 0.62721 114 3PZ 0.42691 115 4XX -0.00571 116 4YY -0.00568 117 4ZZ 0.01379 118 4XY 0.00284 119 4XZ 0.00405 120 4YZ 0.01413 121 9 H 1S 0.45336 122 2S 0.12496 123 10 H 1S 0.50503 124 2S 0.16966 125 11 H 1S 0.50502 126 2S 0.16964 127 12 H 1S 0.53285 128 2S 0.34796 129 13 H 1S 0.53335 130 2S 0.34302 131 14 H 1S 0.53387 132 2S 0.33824 133 15 H 1S 0.53001 134 2S 0.33309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526200 0.463525 -0.024746 -0.038132 -0.015070 0.544738 2 C 0.463525 4.891056 0.513831 -0.017073 -0.038089 -0.063022 3 C -0.024746 0.513831 5.007251 0.503942 -0.031289 -0.042888 4 C -0.038132 -0.017073 0.503942 4.903822 0.543305 -0.032832 5 C -0.015070 -0.038089 -0.031289 0.543305 4.853743 0.537954 6 C 0.544738 -0.063022 -0.042888 -0.032832 0.537954 4.963950 7 O 0.318210 -0.068032 0.005221 0.000057 0.003282 -0.056072 8 N -0.057775 0.267512 -0.082868 0.005960 0.000280 0.005555 9 H -0.040688 -0.014858 0.001403 -0.000133 -0.000143 0.005873 10 H 0.001560 -0.036867 -0.000705 0.000137 0.000016 -0.000168 11 H 0.001530 -0.036870 -0.000690 0.000137 0.000017 -0.000169 12 H 0.003965 -0.044229 0.348187 -0.038221 0.004732 0.000645 13 H 0.000742 0.003195 -0.036296 0.355508 -0.041550 0.004265 14 H 0.004267 0.000677 0.004883 -0.043039 0.358730 -0.041411 15 H -0.034344 0.007287 0.000162 0.004751 -0.045341 0.345475 7 8 9 10 11 12 1 C 0.318210 -0.057775 -0.040688 0.001560 0.001530 0.003965 2 C -0.068032 0.267512 -0.014858 -0.036867 -0.036870 -0.044229 3 C 0.005221 -0.082868 0.001403 -0.000705 -0.000690 0.348187 4 C 0.000057 0.005960 -0.000133 0.000137 0.000137 -0.038221 5 C 0.003282 0.000280 -0.000143 0.000016 0.000017 0.004732 6 C -0.056072 0.005555 0.005873 -0.000168 -0.000169 0.000645 7 O 8.246453 -0.028004 0.233171 0.000675 0.000679 -0.000054 8 N -0.028004 7.034165 0.055285 0.315802 0.315767 -0.003803 9 H 0.233171 0.055285 0.341805 -0.001516 -0.001524 -0.000033 10 H 0.000675 0.315802 -0.001516 0.426727 -0.032734 0.001750 11 H 0.000679 0.315767 -0.001524 -0.032734 0.426777 0.001738 12 H -0.000054 -0.003803 -0.000033 0.001750 0.001738 0.612057 13 H 0.000002 -0.000128 0.000001 -0.000002 -0.000002 -0.005746 14 H -0.000057 0.000004 0.000005 0.000000 0.000000 -0.000198 15 H -0.001285 -0.000134 -0.000331 0.000005 0.000005 0.000017 13 14 15 1 C 0.000742 0.004267 -0.034344 2 C 0.003195 0.000677 0.007287 3 C -0.036296 0.004883 0.000162 4 C 0.355508 -0.043039 0.004751 5 C -0.041550 0.358730 -0.045341 6 C 0.004265 -0.041411 0.345475 7 O 0.000002 -0.000057 -0.001285 8 N -0.000128 0.000004 -0.000134 9 H 0.000001 0.000005 -0.000331 10 H -0.000002 0.000000 0.000005 11 H -0.000002 0.000000 0.000005 12 H -0.005746 -0.000198 0.000017 13 H 0.601981 -0.005435 -0.000167 14 H -0.005435 0.599868 -0.006183 15 H -0.000167 -0.006183 0.593184 Mulliken atomic charges: 1 1 C 0.346017 2 C 0.171955 3 C -0.165397 4 C -0.148190 5 C -0.130579 6 C -0.171894 7 O -0.654247 8 N -0.827619 9 H 0.421683 10 H 0.325318 11 H 0.325339 12 H 0.119192 13 H 0.123631 14 H 0.127889 15 H 0.136901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346017 2 C 0.171955 3 C -0.046205 4 C -0.024558 5 C -0.002689 6 C -0.034993 7 O -0.232564 8 N -0.176962 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483266 2 C 0.118822 3 C 0.033374 4 C -0.152622 5 C 0.074690 6 C -0.103930 7 O -0.733153 8 N -0.419761 9 H 0.359162 10 H 0.131797 11 H 0.131724 12 H 0.012947 13 H 0.012992 14 H 0.015284 15 H 0.035407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483266 2 C 0.118822 3 C 0.046321 4 C -0.139631 5 C 0.089975 6 C -0.068523 7 O -0.373990 8 N -0.156240 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4452 Y= -2.6745 Z= 0.0015 Tot= 2.7113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5851 YY= -43.0227 ZZ= -47.6813 XY= -5.6725 XZ= 0.0043 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5113 YY= 1.0737 ZZ= -3.5850 XY= -5.6725 XZ= 0.0043 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8938 YYY= -11.5070 ZZZ= 0.0019 XYY= 3.3685 XXY= -6.5537 XXZ= 0.0142 XZZ= 10.8227 YZZ= -1.8986 YYZ= -0.0062 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1268 YYYY= -408.4877 ZZZZ= -50.5621 XXXY= -6.5671 XXXZ= 0.0581 YYYX= -28.5263 YYYZ= 0.0195 ZZZX= 0.0384 ZZZY= -0.0085 XXYY= -159.1380 XXZZ= -114.6368 YYZZ= -80.2468 XXYZ= -0.0191 YYXZ= -0.0014 ZZXY= -6.1514 N-N= 3.502813050408D+02 E-N=-1.545115238293D+03 KE= 3.594117967246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15802 29.02499 2 (A)--O -14.34372 21.95865 3 (A)--O -10.23847 15.88439 4 (A)--O -10.21331 15.88213 5 (A)--O -10.18880 15.88012 6 (A)--O -10.18612 15.87997 7 (A)--O -10.17974 15.88119 8 (A)--O -10.17864 15.88013 9 (A)--O -1.04580 2.50364 10 (A)--O -0.90489 1.83280 11 (A)--O -0.83143 1.55968 12 (A)--O -0.73496 1.66622 13 (A)--O -0.71757 1.74853 14 (A)--O -0.61199 1.48718 15 (A)--O -0.59264 1.67241 16 (A)--O -0.52783 1.49984 17 (A)--O -0.50324 1.38272 18 (A)--O -0.50232 1.27529 19 (A)--O -0.46071 1.59599 20 (A)--O -0.44065 1.46979 21 (A)--O -0.42356 1.30210 22 (A)--O -0.39123 1.44108 23 (A)--O -0.38162 1.80593 24 (A)--O -0.36832 1.53591 25 (A)--O -0.33281 1.76346 26 (A)--O -0.32454 1.40861 27 (A)--O -0.27453 1.76611 28 (A)--O -0.24475 1.15823 29 (A)--O -0.21058 1.55882 30 (A)--V 0.00053 1.35213 31 (A)--V 0.02146 1.56931 32 (A)--V 0.06962 1.20837 33 (A)--V 0.10116 1.03772 34 (A)--V 0.13596 1.23015 35 (A)--V 0.14544 1.47302 36 (A)--V 0.15069 1.01006 37 (A)--V 0.17702 1.18595 38 (A)--V 0.18952 1.70789 39 (A)--V 0.18973 1.16082 40 (A)--V 0.23548 2.13957 41 (A)--V 0.26766 2.14720 42 (A)--V 0.31812 1.76637 43 (A)--V 0.33436 1.62109 44 (A)--V 0.34543 1.86997 45 (A)--V 0.36980 2.22357 46 (A)--V 0.51951 2.23026 47 (A)--V 0.52700 2.00337 48 (A)--V 0.52736 2.17171 49 (A)--V 0.55393 1.78930 50 (A)--V 0.56839 2.16587 51 (A)--V 0.59662 2.10437 52 (A)--V 0.59936 2.04316 53 (A)--V 0.60592 2.07300 54 (A)--V 0.61464 2.08100 55 (A)--V 0.62088 2.14109 56 (A)--V 0.63240 2.50709 57 (A)--V 0.65023 2.33075 58 (A)--V 0.66487 2.19212 59 (A)--V 0.68207 2.23509 60 (A)--V 0.72992 2.64654 61 (A)--V 0.74922 2.66274 62 (A)--V 0.76880 2.16082 63 (A)--V 0.80672 2.10602 64 (A)--V 0.82336 2.78176 65 (A)--V 0.84388 2.73353 66 (A)--V 0.86155 2.56758 67 (A)--V 0.86991 2.77834 68 (A)--V 0.89346 3.19762 69 (A)--V 0.90340 2.87923 70 (A)--V 0.92229 2.69157 71 (A)--V 0.93758 2.56590 72 (A)--V 0.95439 2.75592 73 (A)--V 0.99127 2.50124 74 (A)--V 1.00226 3.31403 75 (A)--V 1.02852 2.46178 76 (A)--V 1.04382 2.54627 77 (A)--V 1.11799 2.33085 78 (A)--V 1.12979 2.41714 79 (A)--V 1.14828 2.42493 80 (A)--V 1.22297 2.42019 81 (A)--V 1.24072 3.06650 82 (A)--V 1.25148 2.39740 83 (A)--V 1.35705 2.55435 84 (A)--V 1.36220 2.47658 85 (A)--V 1.42150 2.52858 86 (A)--V 1.42963 2.58915 87 (A)--V 1.45333 2.61293 88 (A)--V 1.48821 2.66162 89 (A)--V 1.50537 2.67873 90 (A)--V 1.53708 2.69984 91 (A)--V 1.69418 2.98123 92 (A)--V 1.73967 2.80970 93 (A)--V 1.77418 3.17994 94 (A)--V 1.79191 3.17298 95 (A)--V 1.81555 2.99763 96 (A)--V 1.87268 3.05330 97 (A)--V 1.87410 3.18105 98 (A)--V 1.91770 3.20037 99 (A)--V 1.93560 3.48453 100 (A)--V 1.95590 3.36690 101 (A)--V 1.98762 3.51011 102 (A)--V 2.04019 3.23698 103 (A)--V 2.09932 3.68135 104 (A)--V 2.11763 3.47602 105 (A)--V 2.15423 3.56794 106 (A)--V 2.19927 3.43234 107 (A)--V 2.24138 3.45231 108 (A)--V 2.27943 3.70403 109 (A)--V 2.28235 3.53550 110 (A)--V 2.29987 3.75655 111 (A)--V 2.32163 3.57721 112 (A)--V 2.43839 3.98541 113 (A)--V 2.45511 3.78784 114 (A)--V 2.46205 3.88794 115 (A)--V 2.55634 3.82107 116 (A)--V 2.56569 4.09685 117 (A)--V 2.62185 4.28880 118 (A)--V 2.67683 3.97213 119 (A)--V 2.70915 4.53514 120 (A)--V 2.73658 4.43355 121 (A)--V 2.76322 4.55953 122 (A)--V 2.82240 4.58250 123 (A)--V 2.85406 4.58782 124 (A)--V 3.00264 4.78649 125 (A)--V 3.16122 5.01085 126 (A)--V 3.42522 5.25264 127 (A)--V 3.85457 10.18973 128 (A)--V 4.03005 10.42778 129 (A)--V 4.09462 10.19827 130 (A)--V 4.13018 10.20231 131 (A)--V 4.22469 10.54584 132 (A)--V 4.35231 10.14756 133 (A)--V 4.44370 10.46167 134 (A)--V 4.79141 10.74437 Total kinetic energy from orbitals= 3.594117967246D+02 Exact polarizability: 90.093 -1.504 81.659 -0.003 0.004 29.716 Approx polarizability: 144.929 2.889 137.189 -0.005 0.009 44.426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043884 -0.000007589 0.000001220 2 6 0.000023974 0.000108146 -0.000000350 3 6 -0.000018021 -0.000172286 -0.000000817 4 6 -0.000172261 0.000091195 -0.000000027 5 6 0.000218408 0.000143832 -0.000000148 6 6 -0.000168369 -0.000226302 0.000000048 7 8 0.000075413 0.000001641 0.000000423 8 7 0.000034477 -0.000078258 0.000000413 9 1 -0.000079328 0.000062801 -0.000001509 10 1 -0.000003606 0.000003590 -0.000006140 11 1 -0.000003890 0.000003601 0.000006711 12 1 -0.000004452 0.000041423 0.000000077 13 1 0.000013239 -0.000004095 0.000000098 14 1 -0.000006720 -0.000006146 -0.000000024 15 1 0.000047252 0.000038446 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226302 RMS 0.000075910 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000044( 1) -0.000008( 16) 0.000001( 31) 2 C 0.000024( 2) 0.000108( 17) 0.000000( 32) 3 C -0.000018( 3) -0.000172( 18) -0.000001( 33) 4 C -0.000172( 4) 0.000091( 19) 0.000000( 34) 5 C 0.000218( 5) 0.000144( 20) 0.000000( 35) 6 C -0.000168( 6) -0.000226( 21) 0.000000( 36) 7 O 0.000075( 7) 0.000002( 22) 0.000000( 37) 8 N 0.000034( 8) -0.000078( 23) 0.000000( 38) 9 H -0.000079( 9) 0.000063( 24) -0.000002( 39) 10 H -0.000004( 10) 0.000004( 25) -0.000006( 40) 11 H -0.000004( 11) 0.000004( 26) 0.000007( 41) 12 H -0.000004( 12) 0.000041( 27) 0.000000( 42) 13 H 0.000013( 13) -0.000004( 28) 0.000000( 43) 14 H -0.000007( 14) -0.000006( 29) 0.000000( 44) 15 H 0.000047( 15) 0.000038( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000226302 RMS 0.000075910 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.818554745 A.U. after 10 cycles Convg = 0.5880D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 67.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15962 -14.34728 -10.23779 -10.21281 -10.18714 Alpha occ. eigenvalues -- -10.18284 -10.17670 -10.17666 -1.04739 -0.90727 Alpha occ. eigenvalues -- -0.82984 -0.73324 -0.71626 -0.61130 -0.59131 Alpha occ. eigenvalues -- -0.52751 -0.50581 -0.50226 -0.46014 -0.43873 Alpha occ. eigenvalues -- -0.42196 -0.39162 -0.38086 -0.36573 -0.33197 Alpha occ. eigenvalues -- -0.32335 -0.27758 -0.24294 -0.20967 Alpha virt. eigenvalues -- 0.00207 0.02334 0.06490 0.10516 0.13288 Alpha virt. eigenvalues -- 0.14087 0.15381 0.18173 0.18962 0.19564 Alpha virt. eigenvalues -- 0.23515 0.26915 0.31916 0.33722 0.34699 Alpha virt. eigenvalues -- 0.37080 0.52055 0.52878 0.52964 0.55553 Alpha virt. eigenvalues -- 0.56960 0.59754 0.60075 0.60792 0.61783 Alpha virt. eigenvalues -- 0.62430 0.63252 0.64958 0.66681 0.68457 Alpha virt. eigenvalues -- 0.72687 0.74681 0.76873 0.80540 0.82492 Alpha virt. eigenvalues -- 0.84770 0.86400 0.87009 0.88954 0.90098 Alpha virt. eigenvalues -- 0.92536 0.93993 0.95459 0.99023 0.99978 Alpha virt. eigenvalues -- 1.02925 1.04365 1.12022 1.12994 1.15041 Alpha virt. eigenvalues -- 1.22375 1.23944 1.25304 1.35857 1.36163 Alpha virt. eigenvalues -- 1.42309 1.42955 1.45524 1.49067 1.50772 Alpha virt. eigenvalues -- 1.53613 1.69366 1.73788 1.77486 1.79301 Alpha virt. eigenvalues -- 1.81611 1.87231 1.87360 1.91803 1.93817 Alpha virt. eigenvalues -- 1.95700 1.98949 2.04071 2.10129 2.11785 Alpha virt. eigenvalues -- 2.15449 2.19936 2.24306 2.27862 2.28393 Alpha virt. eigenvalues -- 2.30066 2.32312 2.43702 2.45361 2.46121 Alpha virt. eigenvalues -- 2.55606 2.56680 2.62308 2.67814 2.71019 Alpha virt. eigenvalues -- 2.73811 2.76469 2.82371 2.85505 3.00274 Alpha virt. eigenvalues -- 3.16193 3.42684 3.85110 4.02912 4.09702 Alpha virt. eigenvalues -- 4.13217 4.22555 4.35399 4.44545 4.79243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.528300 0.466735 -0.023391 -0.038731 -0.014955 0.545636 2 C 0.466735 4.895955 0.513844 -0.017072 -0.038330 -0.062649 3 C -0.023391 0.513844 5.005072 0.505011 -0.031438 -0.043149 4 C -0.038731 -0.017072 0.505011 4.899402 0.542894 -0.032866 5 C -0.014955 -0.038330 -0.031438 0.542894 4.850070 0.538285 6 C 0.545636 -0.062649 -0.043149 -0.032866 0.538285 4.960651 7 O 0.315018 -0.068128 0.005230 0.000048 0.003270 -0.055489 8 N -0.056791 0.262829 -0.083000 0.006002 0.000258 0.005541 9 H -0.041662 -0.015129 0.001396 -0.000136 -0.000139 0.005836 10 H 0.001465 -0.037343 -0.000532 0.000140 0.000017 -0.000165 11 H 0.001435 -0.037349 -0.000519 0.000140 0.000017 -0.000165 12 H 0.003937 -0.045870 0.348675 -0.037266 0.004746 0.000647 13 H 0.000759 0.003148 -0.035943 0.357006 -0.039937 0.004176 14 H 0.004219 0.000683 0.004800 -0.041507 0.360217 -0.040729 15 H -0.035822 0.007270 0.000159 0.004760 -0.044300 0.346294 7 8 9 10 11 12 1 C 0.315018 -0.056791 -0.041662 0.001465 0.001435 0.003937 2 C -0.068128 0.262829 -0.015129 -0.037343 -0.037349 -0.045870 3 C 0.005230 -0.083000 0.001396 -0.000532 -0.000519 0.348675 4 C 0.000048 0.006002 -0.000136 0.000140 0.000140 -0.037266 5 C 0.003270 0.000258 -0.000139 0.000017 0.000017 0.004746 6 C -0.055489 0.005541 0.005836 -0.000165 -0.000165 0.000647 7 O 8.253353 -0.028264 0.232815 0.000688 0.000692 -0.000054 8 N -0.028264 7.042184 0.055928 0.315286 0.315250 -0.003953 9 H 0.232815 0.055928 0.348015 -0.001575 -0.001584 -0.000033 10 H 0.000688 0.315286 -0.001575 0.431503 -0.033513 0.001777 11 H 0.000692 0.315250 -0.001584 -0.033513 0.431564 0.001764 12 H -0.000054 -0.003953 -0.000033 0.001777 0.001764 0.612736 13 H 0.000002 -0.000125 0.000001 -0.000002 -0.000002 -0.005652 14 H -0.000056 0.000004 0.000005 0.000000 0.000000 -0.000195 15 H -0.001319 -0.000135 -0.000342 0.000005 0.000005 0.000017 13 14 15 1 C 0.000759 0.004219 -0.035822 2 C 0.003148 0.000683 0.007270 3 C -0.035943 0.004800 0.000159 4 C 0.357006 -0.041507 0.004760 5 C -0.039937 0.360217 -0.044300 6 C 0.004176 -0.040729 0.346294 7 O 0.000002 -0.000056 -0.001319 8 N -0.000125 0.000004 -0.000135 9 H 0.000001 0.000005 -0.000342 10 H -0.000002 0.000000 0.000005 11 H -0.000002 0.000000 0.000005 12 H -0.005652 -0.000195 0.000017 13 H 0.588472 -0.005225 -0.000164 14 H -0.005225 0.585284 -0.006067 15 H -0.000164 -0.006067 0.591403 Mulliken atomic charges: 1 1 C 0.343847 2 C 0.171407 3 C -0.166217 4 C -0.147825 5 C -0.130672 6 C -0.171852 7 O -0.657805 8 N -0.831014 9 H 0.416604 10 H 0.322250 11 H 0.322264 12 H 0.118723 13 H 0.133488 14 H 0.138568 15 H 0.138235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343847 2 C 0.171407 3 C -0.047494 4 C -0.014337 5 C 0.007895 6 C -0.033617 7 O -0.241201 8 N -0.186500 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.480013 2 C 0.114473 3 C 0.032278 4 C -0.149180 5 C 0.075481 6 C -0.102616 7 O -0.734979 8 N -0.415346 9 H 0.353656 10 H 0.125973 11 H 0.125883 12 H 0.012581 13 H 0.021132 14 H 0.024034 15 H 0.036616 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480013 2 C 0.114473 3 C 0.044859 4 C -0.128047 5 C 0.099515 6 C -0.066001 7 O -0.381323 8 N -0.163489 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.5804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0132 Y= -2.6670 Z= 0.0015 Tot= 2.6670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3023 YY= -43.0476 ZZ= -47.6859 XY= -5.6232 XZ= 0.0042 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7096 YY= 0.9643 ZZ= -3.6739 XY= -5.6232 XZ= 0.0042 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6093 YYY= -11.4291 ZZZ= 0.0019 XYY= 2.4617 XXY= -6.4888 XXZ= 0.0143 XZZ= 10.5511 YZZ= -1.8631 YYZ= -0.0061 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -586.2643 YYYY= -408.6080 ZZZZ= -50.5801 XXXY= -6.0783 XXXZ= 0.0575 YYYX= -28.2171 YYYZ= 0.0195 ZZZX= 0.0382 ZZZY= -0.0084 XXYY= -158.7954 XXZZ= -114.5030 YYZZ= -80.3114 XXYZ= -0.0187 YYXZ= -0.0015 ZZXY= -6.0544 N-N= 3.502813050408D+02 E-N=-1.545147411696D+03 KE= 3.594145990230D+02 Exact polarizability: 89.831 -1.634 81.588 -0.003 0.004 29.756 Approx polarizability: 144.442 2.496 137.021 -0.005 0.009 44.481 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001743872 -0.001351103 -0.000001180 2 6 -0.000743837 0.001111042 -0.000000100 3 6 -0.000007572 -0.000072954 0.000001173 4 6 0.000112449 -0.000144488 0.000000142 5 6 -0.000360613 -0.000007249 0.000000200 6 6 0.000645247 0.000074575 -0.000000202 7 8 0.002170518 0.000987915 -0.000000556 8 7 0.001379250 -0.000055660 -0.000000833 9 1 -0.000773895 0.000029035 0.000001488 10 1 -0.000331409 -0.000231632 0.000039713 11 1 -0.000331639 -0.000232322 -0.000039552 12 1 -0.000155645 -0.000053037 -0.000000140 13 1 0.000129425 0.000142740 -0.000000143 14 1 0.000165453 -0.000127389 -0.000000016 15 1 -0.000153860 -0.000069474 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170518 RMS 0.000594500 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.819217124 A.U. after 10 cycles Convg = 0.5522D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 67.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15646 -14.34019 -10.23916 -10.21382 -10.19046 Alpha occ. eigenvalues -- -10.18943 -10.18279 -10.18064 -1.04425 -0.90258 Alpha occ. eigenvalues -- -0.83302 -0.73672 -0.71892 -0.61274 -0.59402 Alpha occ. eigenvalues -- -0.52825 -0.50425 -0.49887 -0.46136 -0.44246 Alpha occ. eigenvalues -- -0.42515 -0.39092 -0.38258 -0.37079 -0.33350 Alpha occ. eigenvalues -- -0.32574 -0.27145 -0.24655 -0.21146 Alpha virt. eigenvalues -- -0.00105 0.01956 0.07420 0.09693 0.13875 Alpha virt. eigenvalues -- 0.14716 0.15008 0.17242 0.18418 0.18975 Alpha virt. eigenvalues -- 0.23582 0.26601 0.31708 0.33152 0.34390 Alpha virt. eigenvalues -- 0.36885 0.51841 0.52505 0.52513 0.55228 Alpha virt. eigenvalues -- 0.56709 0.59559 0.59791 0.60387 0.61133 Alpha virt. eigenvalues -- 0.61760 0.63234 0.65099 0.66300 0.67953 Alpha virt. eigenvalues -- 0.73289 0.75172 0.76877 0.80822 0.82153 Alpha virt. eigenvalues -- 0.83986 0.85841 0.87061 0.89737 0.90491 Alpha virt. eigenvalues -- 0.92019 0.93516 0.95424 0.99224 1.00473 Alpha virt. eigenvalues -- 1.02794 1.04403 1.11575 1.12969 1.14620 Alpha virt. eigenvalues -- 1.22218 1.24201 1.24990 1.35554 1.36271 Alpha virt. eigenvalues -- 1.41990 1.42966 1.45142 1.48576 1.50302 Alpha virt. eigenvalues -- 1.53807 1.69467 1.74143 1.77345 1.79079 Alpha virt. eigenvalues -- 1.81497 1.87302 1.87454 1.91739 1.93306 Alpha virt. eigenvalues -- 1.95481 1.98574 2.03964 2.09735 2.11725 Alpha virt. eigenvalues -- 2.15409 2.19906 2.23976 2.28021 2.28076 Alpha virt. eigenvalues -- 2.29913 2.32014 2.43971 2.45662 2.46287 Alpha virt. eigenvalues -- 2.55661 2.56455 2.62062 2.67553 2.70806 Alpha virt. eigenvalues -- 2.73507 2.76175 2.82101 2.85314 3.00254 Alpha virt. eigenvalues -- 3.16052 3.42359 3.85801 4.03093 4.09216 Alpha virt. eigenvalues -- 4.12821 4.22384 4.35063 4.44194 4.79039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.524721 0.460117 -0.026165 -0.037532 -0.015175 0.543600 2 C 0.460117 4.886686 0.513679 -0.017088 -0.037853 -0.063374 3 C -0.026165 0.513679 5.009744 0.502733 -0.031151 -0.042605 4 C -0.037532 -0.017088 0.502733 4.908540 0.543716 -0.032799 5 C -0.015175 -0.037853 -0.031151 0.543716 4.857676 0.537533 6 C 0.543600 -0.063374 -0.042605 -0.032799 0.537533 4.967526 7 O 0.321356 -0.067937 0.005210 0.000066 0.003294 -0.056646 8 N -0.058775 0.272038 -0.082723 0.005918 0.000303 0.005572 9 H -0.039732 -0.014588 0.001408 -0.000131 -0.000146 0.005905 10 H 0.001653 -0.036404 -0.000872 0.000134 0.000016 -0.000171 11 H 0.001623 -0.036403 -0.000856 0.000134 0.000016 -0.000172 12 H 0.003995 -0.042588 0.347688 -0.039168 0.004718 0.000644 13 H 0.000724 0.003244 -0.036638 0.353810 -0.043223 0.004358 14 H 0.004318 0.000669 0.004970 -0.044625 0.357025 -0.042103 15 H -0.032867 0.007306 0.000165 0.004741 -0.046386 0.344650 7 8 9 10 11 12 1 C 0.321356 -0.058775 -0.039732 0.001653 0.001623 0.003995 2 C -0.067937 0.272038 -0.014588 -0.036404 -0.036403 -0.042588 3 C 0.005210 -0.082723 0.001408 -0.000872 -0.000856 0.347688 4 C 0.000066 0.005918 -0.000131 0.000134 0.000134 -0.039168 5 C 0.003294 0.000303 -0.000146 0.000016 0.000016 0.004718 6 C -0.056646 0.005572 0.005905 -0.000171 -0.000172 0.000644 7 O 8.239557 -0.027746 0.233470 0.000663 0.000667 -0.000054 8 N -0.027746 7.026386 0.054639 0.316265 0.316230 -0.003656 9 H 0.233470 0.054639 0.335729 -0.001459 -0.001467 -0.000033 10 H 0.000663 0.316265 -0.001459 0.422043 -0.031979 0.001725 11 H 0.000667 0.316230 -0.001467 -0.031979 0.422081 0.001713 12 H -0.000054 -0.003656 -0.000033 0.001725 0.001713 0.611376 13 H 0.000002 -0.000130 0.000001 -0.000002 -0.000002 -0.005844 14 H -0.000058 0.000004 0.000005 0.000000 0.000000 -0.000202 15 H -0.001251 -0.000134 -0.000320 0.000004 0.000004 0.000017 13 14 15 1 C 0.000724 0.004318 -0.032867 2 C 0.003244 0.000669 0.007306 3 C -0.036638 0.004970 0.000165 4 C 0.353810 -0.044625 0.004741 5 C -0.043223 0.357025 -0.046386 6 C 0.004358 -0.042103 0.344650 7 O 0.000002 -0.000058 -0.001251 8 N -0.000130 0.000004 -0.000134 9 H 0.000001 0.000005 -0.000320 10 H -0.000002 0.000000 0.000004 11 H -0.000002 0.000000 0.000004 12 H -0.005844 -0.000202 0.000017 13 H 0.615876 -0.005655 -0.000170 14 H -0.005655 0.614891 -0.006305 15 H -0.000170 -0.006305 0.594973 Mulliken atomic charges: 1 1 C 0.348140 2 C 0.172496 3 C -0.164586 4 C -0.148451 5 C -0.130363 6 C -0.171916 7 O -0.650593 8 N -0.824192 9 H 0.426719 10 H 0.328382 11 H 0.328409 12 H 0.119667 13 H 0.113650 14 H 0.117068 15 H 0.135571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348140 2 C 0.172496 3 C -0.044919 4 C -0.034801 5 C -0.013295 6 C -0.036345 7 O -0.223874 8 N -0.167401 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.486518 2 C 0.123229 3 C 0.034335 4 C -0.156045 5 C 0.074112 6 C -0.105415 7 O -0.731190 8 N -0.423989 9 H 0.364606 10 H 0.137545 11 H 0.137488 12 H 0.013355 13 H 0.004784 14 H 0.006433 15 H 0.034235 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.486518 2 C 0.123229 3 C 0.047689 4 C -0.151261 5 C 0.080545 6 C -0.071180 7 O -0.366584 8 N -0.148956 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.9617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8786 Y= -2.6814 Z= 0.0015 Tot= 2.8217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8727 YY= -42.9986 ZZ= -47.6774 XY= -5.7214 XZ= 0.0043 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3102 YY= 1.1843 ZZ= -3.4945 XY= -5.7214 XZ= 0.0043 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1954 YYY= -11.5811 ZZZ= 0.0020 XYY= 4.2799 XXY= -6.6168 XXZ= 0.0140 XZZ= 11.0949 YZZ= -1.9333 YYZ= -0.0062 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.0797 YYYY= -408.3738 ZZZZ= -50.5458 XXXY= -7.0544 XXXZ= 0.0587 YYYX= -28.8331 YYYZ= 0.0195 ZZZX= 0.0387 ZZZY= -0.0086 XXYY= -159.4968 XXZZ= -114.7756 YYZZ= -80.1844 XXYZ= -0.0195 YYXZ= -0.0013 ZZXY= -6.2474 N-N= 3.502813050408D+02 E-N=-1.545082575789D+03 KE= 3.594090175628D+02 Exact polarizability: 90.369 -1.374 81.733 -0.003 0.004 29.678 Approx polarizability: 145.458 3.285 137.375 -0.005 0.009 44.374 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001778385 0.001285439 -0.000001250 2 6 0.000551451 -0.001206553 0.000000802 3 6 0.000350389 0.000138885 0.000000443 4 6 -0.000335654 0.000462799 -0.000000096 5 6 0.000117791 -0.000450166 0.000000097 6 6 -0.000231893 0.000313675 0.000000107 7 8 -0.002161099 -0.001124496 -0.000000279 8 7 -0.001215560 0.000024560 -0.000000057 9 1 0.000657451 0.000105231 0.000001519 10 1 0.000333519 0.000227494 -0.000037074 11 1 0.000333743 0.000228775 0.000035839 12 1 0.000072940 0.000052044 -0.000000010 13 1 -0.000147301 -0.000180469 -0.000000053 14 1 -0.000188692 0.000152803 0.000000067 15 1 0.000084529 -0.000030021 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161099 RMS 0.000591185 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.820859279 A.U. after 10 cycles Convg = 0.4938D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 67.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15970 -14.34105 -10.23886 -10.21249 -10.18696 Alpha occ. eigenvalues -- -10.18653 -10.17994 -10.17863 -1.04737 -0.90267 Alpha occ. eigenvalues -- -0.83100 -0.73467 -0.71714 -0.61162 -0.59261 Alpha occ. eigenvalues -- -0.52813 -0.50276 -0.49951 -0.46026 -0.44007 Alpha occ. eigenvalues -- -0.42332 -0.39216 -0.38260 -0.36809 -0.33326 Alpha occ. eigenvalues -- -0.32463 -0.27246 -0.24447 -0.21081 Alpha virt. eigenvalues -- 0.00102 0.02171 0.07330 0.10246 0.13906 Alpha virt. eigenvalues -- 0.14460 0.15104 0.17766 0.18922 0.19107 Alpha virt. eigenvalues -- 0.23637 0.26819 0.31774 0.33478 0.34564 Alpha virt. eigenvalues -- 0.37054 0.51875 0.52724 0.52767 0.55430 Alpha virt. eigenvalues -- 0.56878 0.59747 0.59962 0.60633 0.61633 Alpha virt. eigenvalues -- 0.62076 0.63262 0.65027 0.66519 0.68250 Alpha virt. eigenvalues -- 0.72911 0.75000 0.76945 0.80813 0.82570 Alpha virt. eigenvalues -- 0.84349 0.86133 0.87199 0.89646 0.90562 Alpha virt. eigenvalues -- 0.92315 0.93643 0.95419 0.99147 1.00030 Alpha virt. eigenvalues -- 1.02911 1.04323 1.11871 1.13090 1.14782 Alpha virt. eigenvalues -- 1.22311 1.23860 1.25167 1.35747 1.36207 Alpha virt. eigenvalues -- 1.42159 1.43011 1.45361 1.48860 1.50565 Alpha virt. eigenvalues -- 1.53746 1.69433 1.73774 1.77453 1.79249 Alpha virt. eigenvalues -- 1.81583 1.87318 1.87469 1.91721 1.93600 Alpha virt. eigenvalues -- 1.95570 1.98785 2.04019 2.09954 2.11817 Alpha virt. eigenvalues -- 2.15509 2.20030 2.24183 2.28032 2.28280 Alpha virt. eigenvalues -- 2.29982 2.32188 2.43777 2.45636 2.46250 Alpha virt. eigenvalues -- 2.55606 2.56583 2.62198 2.67731 2.70898 Alpha virt. eigenvalues -- 2.73679 2.76341 2.82278 2.85425 3.00217 Alpha virt. eigenvalues -- 3.16122 3.42545 3.85653 4.02891 4.09551 Alpha virt. eigenvalues -- 4.13044 4.22428 4.35257 4.44387 4.79134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529327 0.465554 -0.024527 -0.038552 -0.014710 0.544878 2 C 0.465554 4.883301 0.513888 -0.016871 -0.038312 -0.062063 3 C -0.024527 0.513888 5.003032 0.503661 -0.031424 -0.043087 4 C -0.038552 -0.016871 0.503661 4.901104 0.543745 -0.032427 5 C -0.014710 -0.038312 -0.031424 0.543745 4.855635 0.537480 6 C 0.544878 -0.062063 -0.043087 -0.032427 0.537480 4.967326 7 O 0.316343 -0.067810 0.005250 0.000045 0.003301 -0.056116 8 N -0.058260 0.268182 -0.082054 0.005941 0.000288 0.005585 9 H -0.041458 -0.014588 0.001431 -0.000139 -0.000134 0.005857 10 H 0.001540 -0.036200 -0.000759 0.000130 0.000016 -0.000167 11 H 0.001510 -0.036203 -0.000745 0.000130 0.000016 -0.000167 12 H 0.003865 -0.043004 0.350157 -0.036992 0.004619 0.000672 13 H 0.000755 0.003099 -0.034791 0.356439 -0.041557 0.004196 14 H 0.004371 0.000659 0.004942 -0.042733 0.358052 -0.042955 15 H -0.035577 0.007471 0.000116 0.004884 -0.046782 0.343687 7 8 9 10 11 12 1 C 0.316343 -0.058260 -0.041458 0.001540 0.001510 0.003865 2 C -0.067810 0.268182 -0.014588 -0.036200 -0.036203 -0.043004 3 C 0.005250 -0.082054 0.001431 -0.000759 -0.000745 0.350157 4 C 0.000045 0.005941 -0.000139 0.000130 0.000130 -0.036992 5 C 0.003301 0.000288 -0.000134 0.000016 0.000016 0.004619 6 C -0.056116 0.005585 0.005857 -0.000167 -0.000167 0.000672 7 O 8.255327 -0.028616 0.232512 0.000665 0.000669 -0.000052 8 N -0.028616 7.033097 0.056894 0.316311 0.316274 -0.003728 9 H 0.232512 0.056894 0.342177 -0.001539 -0.001547 -0.000032 10 H 0.000665 0.316311 -0.001539 0.421160 -0.032038 0.001685 11 H 0.000669 0.316274 -0.001547 -0.032038 0.421224 0.001673 12 H -0.000052 -0.003728 -0.000032 0.001685 0.001673 0.596351 13 H 0.000002 -0.000126 0.000001 -0.000002 -0.000002 -0.005523 14 H -0.000058 0.000004 0.000005 0.000000 0.000000 -0.000196 15 H -0.001296 -0.000137 -0.000346 0.000005 0.000005 0.000017 13 14 15 1 C 0.000755 0.004371 -0.035577 2 C 0.003099 0.000659 0.007471 3 C -0.034791 0.004942 0.000116 4 C 0.356439 -0.042733 0.004884 5 C -0.041557 0.358052 -0.046782 6 C 0.004196 -0.042955 0.343687 7 O 0.000002 -0.000058 -0.001296 8 N -0.000126 0.000004 -0.000137 9 H 0.000001 0.000005 -0.000346 10 H -0.000002 0.000000 0.000005 11 H -0.000002 0.000000 0.000005 12 H -0.005523 -0.000196 0.000017 13 H 0.592813 -0.005422 -0.000168 14 H -0.005422 0.606782 -0.006398 15 H -0.000168 -0.006398 0.609167 Mulliken atomic charges: 1 1 C 0.344942 2 C 0.172895 3 C -0.165091 4 C -0.148365 5 C -0.130233 6 C -0.172699 7 O -0.660166 8 N -0.829657 9 H 0.420905 10 H 0.329193 11 H 0.329201 12 H 0.130489 13 H 0.130287 14 H 0.122947 15 H 0.125352 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344942 2 C 0.172895 3 C -0.034602 4 C -0.018078 5 C -0.007286 6 C -0.047348 7 O -0.239261 8 N -0.171263 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.478998 2 C 0.124032 3 C 0.033246 4 C -0.149993 5 C 0.072110 6 C -0.103886 7 O -0.739769 8 N -0.427327 9 H 0.360541 10 H 0.137278 11 H 0.137197 12 H 0.021652 13 H 0.018291 14 H 0.011271 15 H 0.026357 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.478998 2 C 0.124032 3 C 0.054899 4 C -0.131702 5 C 0.083381 6 C -0.077529 7 O -0.379228 8 N -0.152852 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.6929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -3.0666 Z= 0.0014 Tot= 3.0999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5641 YY= -42.9615 ZZ= -47.6616 XY= -5.5580 XZ= 0.0043 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4983 YY= 1.1009 ZZ= -3.5992 XY= -5.5580 XZ= 0.0043 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9896 YYY= -13.7197 ZZZ= 0.0019 XYY= 3.4507 XXY= -7.6517 XXZ= 0.0141 XZZ= 10.8650 YZZ= -2.1485 YYZ= -0.0064 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.9138 YYYY= -408.0007 ZZZZ= -50.5029 XXXY= -5.8457 XXXZ= 0.0583 YYYX= -27.8607 YYYZ= 0.0199 ZZZX= 0.0385 ZZZY= -0.0085 XXYY= -158.7797 XXZZ= -114.5347 YYZZ= -80.1352 XXYZ= -0.0190 YYXZ= -0.0016 ZZXY= -6.1414 N-N= 3.502813050408D+02 E-N=-1.545136414320D+03 KE= 3.594110385234D+02 Exact polarizability: 89.964 -1.576 81.628 -0.003 0.004 29.667 Approx polarizability: 144.605 2.711 137.153 -0.005 0.009 44.360 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086193 -0.000729490 -0.000000799 2 6 0.000097600 -0.000216927 0.000000828 3 6 0.000353193 -0.000166760 0.000000598 4 6 -0.000371263 0.000501804 -0.000000003 5 6 -0.000262048 -0.000611994 0.000000041 6 6 0.000693040 0.000038861 -0.000000195 7 8 0.000896638 0.001203186 -0.000000523 8 7 0.000002015 0.000763451 -0.000000925 9 1 -0.000110124 -0.000681624 0.000001475 10 1 -0.000030686 -0.000194801 0.000089919 11 1 -0.000031321 -0.000195027 -0.000090431 12 1 -0.000128533 0.000215179 -0.000000040 13 1 0.000148503 -0.000004709 -0.000000025 14 1 -0.000134384 -0.000043359 0.000000101 15 1 -0.000036438 0.000122209 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203186 RMS 0.000387650 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.816882472 A.U. after 10 cycles Convg = 0.4701D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 67.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15636 -14.34642 -10.23810 -10.21414 -10.19066 Alpha occ. eigenvalues -- -10.18573 -10.18087 -10.17737 -1.04426 -0.90714 Alpha occ. eigenvalues -- -0.83190 -0.73528 -0.71805 -0.61240 -0.59271 Alpha occ. eigenvalues -- -0.52761 -0.50516 -0.50375 -0.46122 -0.44128 Alpha occ. eigenvalues -- -0.42380 -0.39034 -0.38068 -0.36846 -0.33229 Alpha occ. eigenvalues -- -0.32447 -0.27662 -0.24502 -0.21035 Alpha virt. eigenvalues -- 0.00000 0.02120 0.06575 0.09923 0.13272 Alpha virt. eigenvalues -- 0.14591 0.15071 0.17513 0.18813 0.19199 Alpha virt. eigenvalues -- 0.23462 0.26707 0.31849 0.33396 0.34526 Alpha virt. eigenvalues -- 0.36907 0.52020 0.52667 0.52701 0.55353 Alpha virt. eigenvalues -- 0.56801 0.59555 0.59903 0.60550 0.61300 Alpha virt. eigenvalues -- 0.62108 0.63227 0.65020 0.66451 0.68171 Alpha virt. eigenvalues -- 0.73036 0.74873 0.76815 0.80532 0.82069 Alpha virt. eigenvalues -- 0.84415 0.86180 0.86794 0.89044 0.90095 Alpha virt. eigenvalues -- 0.92192 0.93863 0.95462 0.99112 1.00424 Alpha virt. eigenvalues -- 1.02791 1.04445 1.11727 1.12852 1.14888 Alpha virt. eigenvalues -- 1.22286 1.24284 1.25127 1.35663 1.36225 Alpha virt. eigenvalues -- 1.42142 1.42916 1.45299 1.48780 1.50512 Alpha virt. eigenvalues -- 1.53671 1.69401 1.74158 1.77374 1.79133 Alpha virt. eigenvalues -- 1.81528 1.87215 1.87346 1.91822 1.93517 Alpha virt. eigenvalues -- 1.95608 1.98741 2.04018 2.09909 2.11707 Alpha virt. eigenvalues -- 2.15338 2.19820 2.24093 2.27843 2.28188 Alpha virt. eigenvalues -- 2.29999 2.32135 2.43888 2.45383 2.46170 Alpha virt. eigenvalues -- 2.55663 2.56552 2.62171 2.67634 2.70930 Alpha virt. eigenvalues -- 2.73636 2.76301 2.82200 2.85384 3.00311 Alpha virt. eigenvalues -- 3.16122 3.42497 3.85256 4.03119 4.09366 Alpha virt. eigenvalues -- 4.12994 4.22509 4.35203 4.44351 4.79147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.523398 0.461329 -0.024954 -0.037721 -0.015409 0.544483 2 C 0.461329 4.899113 0.513700 -0.017265 -0.037867 -0.063974 3 C -0.024954 0.513700 5.011743 0.504195 -0.031152 -0.042707 4 C -0.037721 -0.017265 0.504195 4.906740 0.542728 -0.033229 5 C -0.015409 -0.037867 -0.031152 0.542728 4.852082 0.538374 6 C 0.544483 -0.063974 -0.042707 -0.033229 0.538374 4.960884 7 O 0.320038 -0.068242 0.005191 0.000069 0.003264 -0.056040 8 N -0.057275 0.266823 -0.083691 0.005979 0.000273 0.005527 9 H -0.039917 -0.015138 0.001375 -0.000128 -0.000151 0.005893 10 H 0.001582 -0.037550 -0.000649 0.000145 0.000017 -0.000169 11 H 0.001551 -0.037552 -0.000634 0.000145 0.000017 -0.000170 12 H 0.004069 -0.045491 0.345960 -0.039493 0.004849 0.000616 13 H 0.000729 0.003294 -0.037840 0.354492 -0.041528 0.004335 14 H 0.004167 0.000694 0.004825 -0.043329 0.359362 -0.039897 15 H -0.033154 0.007109 0.000206 0.004622 -0.043944 0.347018 7 8 9 10 11 12 1 C 0.320038 -0.057275 -0.039917 0.001582 0.001551 0.004069 2 C -0.068242 0.266823 -0.015138 -0.037550 -0.037552 -0.045491 3 C 0.005191 -0.083691 0.001375 -0.000649 -0.000634 0.345960 4 C 0.000069 0.005979 -0.000128 0.000145 0.000145 -0.039493 5 C 0.003264 0.000273 -0.000151 0.000017 0.000017 0.004849 6 C -0.056040 0.005527 0.005893 -0.000169 -0.000170 0.000616 7 O 8.237648 -0.027398 0.233773 0.000686 0.000690 -0.000056 8 N -0.027398 7.035276 0.053707 0.315238 0.315205 -0.003885 9 H 0.233773 0.053707 0.341498 -0.001492 -0.001500 -0.000034 10 H 0.000686 0.315238 -0.001492 0.432380 -0.033438 0.001819 11 H 0.000690 0.315205 -0.001500 -0.033438 0.432416 0.001806 12 H -0.000056 -0.003885 -0.000034 0.001819 0.001806 0.628268 13 H 0.000002 -0.000129 0.000001 -0.000002 -0.000002 -0.005978 14 H -0.000057 0.000004 0.000005 0.000000 0.000000 -0.000200 15 H -0.001279 -0.000132 -0.000316 0.000005 0.000005 0.000017 13 14 15 1 C 0.000729 0.004167 -0.033154 2 C 0.003294 0.000694 0.007109 3 C -0.037840 0.004825 0.000206 4 C 0.354492 -0.043329 0.004622 5 C -0.041528 0.359362 -0.043944 6 C 0.004335 -0.039897 0.347018 7 O 0.000002 -0.000057 -0.001279 8 N -0.000129 0.000004 -0.000132 9 H 0.000001 0.000005 -0.000316 10 H -0.000002 0.000000 0.000005 11 H -0.000002 0.000000 0.000005 12 H -0.005978 -0.000200 0.000017 13 H 0.611306 -0.005450 -0.000166 14 H -0.005450 0.593041 -0.005976 15 H -0.000166 -0.005976 0.577703 Mulliken atomic charges: 1 1 C 0.347084 2 C 0.171016 3 C -0.165568 4 C -0.147949 5 C -0.130914 6 C -0.170943 7 O -0.648288 8 N -0.825521 9 H 0.422426 10 H 0.321431 11 H 0.321464 12 H 0.107732 13 H 0.116936 14 H 0.132811 15 H 0.148284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347084 2 C 0.171016 3 C -0.057836 4 C -0.031013 5 C 0.001897 6 C -0.022660 7 O -0.225862 8 N -0.182627 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.487529 2 C 0.113656 3 C 0.033431 4 C -0.155140 5 C 0.077258 6 C -0.103968 7 O -0.726517 8 N -0.412044 9 H 0.357803 10 H 0.126262 11 H 0.126197 12 H 0.004174 13 H 0.007703 14 H 0.019286 15 H 0.044371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.487529 2 C 0.113656 3 C 0.037605 4 C -0.147436 5 C 0.096544 6 C -0.059598 7 O -0.368714 8 N -0.159585 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.8495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4382 Y= -2.2822 Z= 0.0015 Tot= 2.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6070 YY= -43.0893 ZZ= -47.7017 XY= -5.7863 XZ= 0.0042 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5256 YY= 1.0434 ZZ= -3.5690 XY= -5.7863 XZ= 0.0042 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8008 YYY= -9.2914 ZZZ= 0.0019 XYY= 3.2906 XXY= -5.4556 XXZ= 0.0142 XZZ= 10.7803 YZZ= -1.6482 YYZ= -0.0059 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.3594 YYYY= -409.0481 ZZZZ= -50.6230 XXXY= -7.2867 XXXZ= 0.0578 YYYX= -29.1854 YYYZ= 0.0191 ZZZX= 0.0383 ZZZY= -0.0085 XXYY= -159.5076 XXZZ= -114.7417 YYZZ= -80.3629 XXYZ= -0.0192 YYXZ= -0.0012 ZZXY= -6.1600 N-N= 3.502813050408D+02 E-N=-1.545093398051D+03 KE= 3.594125493985D+02 Exact polarizability: 90.225 -1.431 81.696 -0.003 0.004 29.766 Approx polarizability: 145.270 3.066 137.246 -0.005 0.009 44.495 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128035 0.000651575 -0.000001644 2 6 -0.000297501 0.000140748 -0.000000135 3 6 -0.000015734 0.000234333 0.000001036 4 6 0.000153623 -0.000179644 0.000000059 5 6 0.000013718 0.000153607 0.000000253 6 6 -0.000280988 0.000340789 0.000000101 7 8 -0.000892966 -0.001330391 -0.000000319 8 7 0.000152941 -0.000799351 0.000000122 9 1 -0.000024281 0.000817091 0.000001536 10 1 0.000026673 0.000187614 -0.000085152 11 1 0.000027232 0.000188461 0.000084505 12 1 0.000047938 -0.000252132 -0.000000115 13 1 -0.000145675 -0.000033415 -0.000000170 14 1 0.000139854 0.000065402 -0.000000052 15 1 -0.000032870 -0.000184685 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330391 RMS 0.000373183 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.818777040 A.U. after 8 cycles Convg = 0.5420D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 67.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15802 -14.34373 -10.23847 -10.21331 -10.18880 Alpha occ. eigenvalues -- -10.18613 -10.17974 -10.17865 -1.04580 -0.90489 Alpha occ. eigenvalues -- -0.83143 -0.73497 -0.71758 -0.61199 -0.59265 Alpha occ. eigenvalues -- -0.52784 -0.50326 -0.50231 -0.46071 -0.44065 Alpha occ. eigenvalues -- -0.42356 -0.39123 -0.38162 -0.36832 -0.33282 Alpha occ. eigenvalues -- -0.32454 -0.27454 -0.24475 -0.21058 Alpha virt. eigenvalues -- 0.00052 0.02146 0.06953 0.10115 0.13596 Alpha virt. eigenvalues -- 0.14550 0.15069 0.17702 0.18946 0.18981 Alpha virt. eigenvalues -- 0.23548 0.26765 0.31811 0.33435 0.34543 Alpha virt. eigenvalues -- 0.36979 0.51945 0.52696 0.52739 0.55397 Alpha virt. eigenvalues -- 0.56839 0.59661 0.59929 0.60576 0.61479 Alpha virt. eigenvalues -- 0.62093 0.63241 0.65020 0.66491 0.68207 Alpha virt. eigenvalues -- 0.72991 0.74922 0.76880 0.80670 0.82337 Alpha virt. eigenvalues -- 0.84388 0.86154 0.86991 0.89331 0.90354 Alpha virt. eigenvalues -- 0.92230 0.93758 0.95440 0.99126 1.00228 Alpha virt. eigenvalues -- 1.02852 1.04382 1.11800 1.12979 1.14828 Alpha virt. eigenvalues -- 1.22297 1.24072 1.25148 1.35705 1.36219 Alpha virt. eigenvalues -- 1.42150 1.42963 1.45332 1.48821 1.50537 Alpha virt. eigenvalues -- 1.53708 1.69418 1.73967 1.77418 1.79191 Alpha virt. eigenvalues -- 1.81555 1.87267 1.87410 1.91770 1.93560 Alpha virt. eigenvalues -- 1.95590 1.98762 2.04019 2.09932 2.11763 Alpha virt. eigenvalues -- 2.15423 2.19927 2.24138 2.27943 2.28235 Alpha virt. eigenvalues -- 2.29987 2.32162 2.43839 2.45511 2.46205 Alpha virt. eigenvalues -- 2.55634 2.56568 2.62185 2.67683 2.70915 Alpha virt. eigenvalues -- 2.73658 2.76322 2.82239 2.85405 3.00264 Alpha virt. eigenvalues -- 3.16122 3.42521 3.85457 4.03005 4.09461 Alpha virt. eigenvalues -- 4.13018 4.22469 4.35231 4.44369 4.79141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526291 0.463490 -0.024731 -0.038141 -0.015056 0.544700 2 C 0.463490 4.891158 0.513782 -0.017060 -0.038098 -0.063008 3 C -0.024731 0.513782 5.007334 0.503907 -0.031278 -0.042906 4 C -0.038141 -0.017060 0.503907 4.903865 0.543286 -0.032822 5 C -0.015056 -0.038098 -0.031278 0.543286 4.853791 0.537917 6 C 0.544700 -0.063008 -0.042906 -0.032822 0.537917 4.964025 7 O 0.318172 -0.068030 0.005222 0.000057 0.003283 -0.056075 8 N -0.057772 0.267490 -0.082872 0.005961 0.000280 0.005556 9 H -0.040687 -0.014857 0.001403 -0.000133 -0.000143 0.005873 10 H 0.001494 -0.036183 -0.000643 0.000132 0.000016 -0.000164 11 H 0.001598 -0.037564 -0.000755 0.000143 0.000017 -0.000172 12 H 0.003965 -0.044230 0.348190 -0.038223 0.004732 0.000645 13 H 0.000742 0.003196 -0.036298 0.355510 -0.041552 0.004265 14 H 0.004268 0.000676 0.004884 -0.043040 0.358732 -0.041413 15 H -0.034345 0.007288 0.000162 0.004751 -0.045344 0.345478 7 8 9 10 11 12 1 C 0.318172 -0.057772 -0.040687 0.001494 0.001598 0.003965 2 C -0.068030 0.267490 -0.014857 -0.036183 -0.037564 -0.044230 3 C 0.005222 -0.082872 0.001403 -0.000643 -0.000755 0.348190 4 C 0.000057 0.005961 -0.000133 0.000132 0.000143 -0.038223 5 C 0.003283 0.000280 -0.000143 0.000016 0.000017 0.004732 6 C -0.056075 0.005556 0.005873 -0.000164 -0.000172 0.000645 7 O 8.246487 -0.028003 0.233172 0.000654 0.000701 -0.000054 8 N -0.028003 7.034221 0.055284 0.316731 0.314766 -0.003804 9 H 0.233172 0.055284 0.341799 -0.001462 -0.001580 -0.000033 10 H 0.000654 0.316731 -0.001462 0.420161 -0.032736 0.001723 11 H 0.000701 0.314766 -0.001580 -0.032736 0.433472 0.001766 12 H -0.000054 -0.003804 -0.000033 0.001723 0.001766 0.612052 13 H 0.000002 -0.000128 0.000001 -0.000002 -0.000002 -0.005746 14 H -0.000057 0.000004 0.000005 0.000000 0.000000 -0.000198 15 H -0.001286 -0.000134 -0.000331 0.000004 0.000005 0.000017 13 14 15 1 C 0.000742 0.004268 -0.034345 2 C 0.003196 0.000676 0.007288 3 C -0.036298 0.004884 0.000162 4 C 0.355510 -0.043040 0.004751 5 C -0.041552 0.358732 -0.045344 6 C 0.004265 -0.041413 0.345478 7 O 0.000002 -0.000057 -0.001286 8 N -0.000128 0.000004 -0.000134 9 H 0.000001 0.000005 -0.000331 10 H -0.000002 0.000000 0.000004 11 H -0.000002 0.000000 0.000005 12 H -0.005746 -0.000198 0.000017 13 H 0.601980 -0.005435 -0.000167 14 H -0.005435 0.599868 -0.006183 15 H -0.000167 -0.006183 0.593182 Mulliken atomic charges: 1 1 C 0.346013 2 C 0.171951 3 C -0.165399 4 C -0.148192 5 C -0.130582 6 C -0.171897 7 O -0.654244 8 N -0.827580 9 H 0.421689 10 H 0.330274 11 H 0.320342 12 H 0.119197 13 H 0.123634 14 H 0.127891 15 H 0.136904 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346013 2 C 0.171951 3 C -0.046202 4 C -0.024558 5 C -0.002691 6 C -0.034993 7 O -0.232555 8 N -0.176964 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483283 2 C 0.118861 3 C 0.033322 4 C -0.152642 5 C 0.074731 6 C -0.103991 7 O -0.733171 8 N -0.419706 9 H 0.359174 10 H 0.137290 11 H 0.126161 12 H 0.012968 13 H 0.013011 14 H 0.015284 15 H 0.035424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483283 2 C 0.118861 3 C 0.046290 4 C -0.139630 5 C 0.090015 6 C -0.068567 7 O -0.373996 8 N -0.156255 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4452 Y= -2.6744 Z= -0.1413 Tot= 2.7149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5852 YY= -43.0228 ZZ= -47.6817 XY= -5.6722 XZ= -0.0152 YZ= 0.0467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5114 YY= 1.0738 ZZ= -3.5851 XY= -5.6722 XZ= -0.0152 YZ= 0.0467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8928 YYY= -11.5064 ZZZ= -0.1924 XYY= 3.3678 XXY= -6.5529 XXZ= -0.3967 XZZ= 10.8223 YZZ= -1.8982 YYZ= -0.3015 XYZ= 0.0912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1284 YYYY= -408.4884 ZZZZ= -50.5634 XXXY= -6.5644 XXXZ= -0.0409 YYYX= -28.5244 YYYZ= 0.2208 ZZZX= -0.0272 ZZZY= 0.0884 XXYY= -159.1395 XXZZ= -114.6385 YYZZ= -80.2480 XXYZ= 0.2307 YYXZ= -0.1658 ZZXY= -6.1504 N-N= 3.502813050408D+02 E-N=-1.545115130211D+03 KE= 3.594117834908D+02 Exact polarizability: 90.091 -1.504 81.657 0.036 -0.045 29.717 Approx polarizability: 144.931 2.888 137.190 0.026 -0.057 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013803 -0.000041941 -0.000289451 2 6 -0.000106168 -0.000035240 0.000152996 3 6 0.000169342 0.000034436 0.000191349 4 6 -0.000108011 0.000162096 0.000300365 5 6 -0.000121365 -0.000231529 0.000198624 6 6 0.000207869 0.000190713 0.000301838 7 8 0.000005503 -0.000075763 0.000723331 8 7 0.000080522 -0.000019293 0.000300382 9 1 -0.000070336 0.000073152 -0.000569652 10 1 0.000106528 0.000194964 -0.000225151 11 1 -0.000112273 -0.000195569 -0.000221090 12 1 -0.000041553 -0.000000288 -0.000192820 13 1 0.000004866 -0.000013141 -0.000226481 14 1 0.000004779 0.000007631 -0.000209240 15 1 -0.000033506 -0.000050229 -0.000235001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723331 RMS 0.000208089 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2813050408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 350.2813050408 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) = -362.818779223 A.U. after 8 cycles Convg = 0.5753D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 67.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15802 -14.34373 -10.23847 -10.21331 -10.18880 Alpha occ. eigenvalues -- -10.18613 -10.17974 -10.17865 -1.04580 -0.90489 Alpha occ. eigenvalues -- -0.83143 -0.73497 -0.71758 -0.61199 -0.59264 Alpha occ. eigenvalues -- -0.52784 -0.50327 -0.50229 -0.46071 -0.44065 Alpha occ. eigenvalues -- -0.42356 -0.39123 -0.38162 -0.36832 -0.33281 Alpha occ. eigenvalues -- -0.32454 -0.27454 -0.24475 -0.21058 Alpha virt. eigenvalues -- 0.00052 0.02146 0.06954 0.10115 0.13596 Alpha virt. eigenvalues -- 0.14550 0.15069 0.17702 0.18948 0.18979 Alpha virt. eigenvalues -- 0.23548 0.26765 0.31811 0.33436 0.34543 Alpha virt. eigenvalues -- 0.36979 0.51945 0.52697 0.52738 0.55397 Alpha virt. eigenvalues -- 0.56839 0.59661 0.59929 0.60576 0.61479 Alpha virt. eigenvalues -- 0.62093 0.63241 0.65020 0.66490 0.68207 Alpha virt. eigenvalues -- 0.72990 0.74922 0.76881 0.80671 0.82336 Alpha virt. eigenvalues -- 0.84388 0.86155 0.86991 0.89330 0.90355 Alpha virt. eigenvalues -- 0.92231 0.93758 0.95440 0.99126 1.00227 Alpha virt. eigenvalues -- 1.02852 1.04382 1.11800 1.12979 1.14828 Alpha virt. eigenvalues -- 1.22297 1.24072 1.25148 1.35705 1.36219 Alpha virt. eigenvalues -- 1.42150 1.42963 1.45333 1.48821 1.50537 Alpha virt. eigenvalues -- 1.53708 1.69418 1.73967 1.77418 1.79191 Alpha virt. eigenvalues -- 1.81555 1.87268 1.87410 1.91770 1.93560 Alpha virt. eigenvalues -- 1.95590 1.98762 2.04019 2.09932 2.11763 Alpha virt. eigenvalues -- 2.15423 2.19927 2.24138 2.27943 2.28235 Alpha virt. eigenvalues -- 2.29987 2.32162 2.43839 2.45511 2.46205 Alpha virt. eigenvalues -- 2.55634 2.56569 2.62185 2.67683 2.70915 Alpha virt. eigenvalues -- 2.73658 2.76322 2.82239 2.85405 3.00264 Alpha virt. eigenvalues -- 3.16122 3.42522 3.85457 4.03005 4.09462 Alpha virt. eigenvalues -- 4.13018 4.22469 4.35231 4.44369 4.79141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526295 0.463492 -0.024731 -0.038141 -0.015056 0.544700 2 C 0.463492 4.891145 0.513782 -0.017060 -0.038098 -0.063008 3 C -0.024731 0.513782 5.007337 0.503906 -0.031278 -0.042906 4 C -0.038141 -0.017060 0.503906 4.903867 0.543285 -0.032822 5 C -0.015056 -0.038098 -0.031278 0.543285 4.853788 0.537917 6 C 0.544700 -0.063008 -0.042906 -0.032822 0.537917 4.964021 7 O 0.318170 -0.068030 0.005222 0.000057 0.003283 -0.056075 8 N -0.057774 0.267494 -0.082873 0.005961 0.000280 0.005556 9 H -0.040688 -0.014857 0.001403 -0.000133 -0.000143 0.005873 10 H 0.001628 -0.037559 -0.000770 0.000143 0.000017 -0.000172 11 H 0.001464 -0.036184 -0.000628 0.000131 0.000016 -0.000165 12 H 0.003965 -0.044229 0.348190 -0.038223 0.004732 0.000645 13 H 0.000742 0.003196 -0.036298 0.355510 -0.041551 0.004265 14 H 0.004268 0.000676 0.004884 -0.043040 0.358733 -0.041413 15 H -0.034346 0.007288 0.000162 0.004751 -0.045344 0.345478 7 8 9 10 11 12 1 C 0.318170 -0.057774 -0.040688 0.001628 0.001464 0.003965 2 C -0.068030 0.267494 -0.014857 -0.037559 -0.036184 -0.044229 3 C 0.005222 -0.082873 0.001403 -0.000770 -0.000628 0.348190 4 C 0.000057 0.005961 -0.000133 0.000143 0.000131 -0.038223 5 C 0.003283 0.000280 -0.000143 0.000017 0.000016 0.004732 6 C -0.056075 0.005556 0.005873 -0.000172 -0.000165 0.000645 7 O 8.246489 -0.028004 0.233170 0.000697 0.000658 -0.000054 8 N -0.028004 7.034229 0.055287 0.314802 0.316697 -0.003804 9 H 0.233170 0.055287 0.341809 -0.001571 -0.001470 -0.000033 10 H 0.000697 0.314802 -0.001571 0.433411 -0.032735 0.001778 11 H 0.000658 0.316697 -0.001470 -0.032735 0.420200 0.001711 12 H -0.000054 -0.003804 -0.000033 0.001778 0.001711 0.612052 13 H 0.000002 -0.000128 0.000001 -0.000002 -0.000002 -0.005746 14 H -0.000057 0.000004 0.000005 0.000000 0.000000 -0.000198 15 H -0.001286 -0.000134 -0.000331 0.000005 0.000004 0.000017 13 14 15 1 C 0.000742 0.004268 -0.034346 2 C 0.003196 0.000676 0.007288 3 C -0.036298 0.004884 0.000162 4 C 0.355510 -0.043040 0.004751 5 C -0.041551 0.358733 -0.045344 6 C 0.004265 -0.041413 0.345478 7 O 0.000002 -0.000057 -0.001286 8 N -0.000128 0.000004 -0.000134 9 H 0.000001 0.000005 -0.000331 10 H -0.000002 0.000000 0.000005 11 H -0.000002 0.000000 0.000004 12 H -0.005746 -0.000198 0.000017 13 H 0.601979 -0.005435 -0.000167 14 H -0.005435 0.599864 -0.006183 15 H -0.000167 -0.006183 0.593182 Mulliken atomic charges: 1 1 C 0.346012 2 C 0.171952 3 C -0.165400 4 C -0.148193 5 C -0.130581 6 C -0.171895 7 O -0.654242 8 N -0.827593 9 H 0.421680 10 H 0.320328 11 H 0.330302 12 H 0.119197 13 H 0.123635 14 H 0.127893 15 H 0.136904 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346012 2 C 0.171952 3 C -0.046203 4 C -0.024558 5 C -0.002688 6 C -0.034991 7 O -0.232562 8 N -0.176962 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483281 2 C 0.118863 3 C 0.033321 4 C -0.152639 5 C 0.074729 6 C -0.103989 7 O -0.733168 8 N -0.419730 9 H 0.359168 10 H 0.126246 11 H 0.137228 12 H 0.012968 13 H 0.013012 14 H 0.015286 15 H 0.035424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483281 2 C 0.118863 3 C 0.046289 4 C -0.139628 5 C 0.090016 6 C -0.068564 7 O -0.374000 8 N -0.156256 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4451 Y= -2.6744 Z= 0.1442 Tot= 2.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5851 YY= -43.0230 ZZ= -47.6816 XY= -5.6723 XZ= 0.0237 YZ= -0.0466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5115 YY= 1.0736 ZZ= -3.5851 XY= -5.6723 XZ= 0.0237 YZ= -0.0466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8928 YYY= -11.5058 ZZZ= 0.1962 XYY= 3.3675 XXY= -6.5530 XXZ= 0.4251 XZZ= 10.8225 YZZ= -1.8982 YYZ= 0.2892 XYZ= -0.1018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1269 YYYY= -408.4901 ZZZZ= -50.5630 XXXY= -6.5654 XXXZ= 0.1570 YYYX= -28.5237 YYYZ= -0.1818 ZZZX= 0.1041 ZZZY= -0.1054 XXYY= -159.1397 XXZZ= -114.6378 YYZZ= -80.2479 XXYZ= -0.2688 YYXZ= 0.1629 ZZXY= -6.1508 N-N= 3.502813050408D+02 E-N=-1.545115147055D+03 KE= 3.594117813913D+02 Exact polarizability: 90.091 -1.504 81.657 -0.042 0.053 29.716 Approx polarizability: 144.930 2.888 137.190 -0.037 0.075 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013130 -0.000042556 0.000287006 2 6 -0.000106285 -0.000035499 -0.000152292 3 6 0.000169360 0.000034460 -0.000189719 4 6 -0.000107955 0.000162209 -0.000300311 5 6 -0.000121539 -0.000231443 -0.000198326 6 6 0.000207972 0.000190667 -0.000301930 7 8 0.000005954 -0.000074979 -0.000724176 8 7 0.000081706 -0.000018124 -0.000301267 9 1 -0.000070437 0.000072859 0.000572661 10 1 -0.000112726 -0.000196265 0.000221728 11 1 0.000106010 0.000194834 0.000223431 12 1 -0.000041485 -0.000000327 0.000192667 13 1 0.000004893 -0.000013162 0.000226286 14 1 0.000004880 0.000007580 0.000209289 15 1 -0.000033477 -0.000050254 0.000234954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724176 RMS 0.000208226 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= 2.5019908854D-05 Isotropic polarizability= 67.16 Bohr**3. 1 2 3 1 0.900938D+02 2 -0.150336D+01 0.816593D+02 3 -0.263482D-02 0.402401D-02 0.297163D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.4275708050D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.4171984694D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8325958096D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.142387D+03 K= 2 block: 1 2 1 -0.688727D+02 2 -0.383223D+02 -0.180635D+02 K= 3 block: 1 2 3 1 0.487266D-01 2 -0.119345D-01 -0.431714D-01 3 0.207065D+02 -0.260608D+02 0.757385D-01 Full mass-weighted force constant matrix: Low frequencies --- -15.9028 -0.0008 -0.0006 0.0004 2.8362 5.0497 Low frequencies --- 51.1944 204.3296 277.0791 Diagonal vibrational polarizability: 10.5808516 5.2678349 204.0609367 Diagonal vibrational hyperpolarizability: 44.5580694 1.2724249 -3.9431243 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 -- 51.1351 204.3294 277.0791 Red. masses -- 1.0801 4.0646 3.9746 Frc consts -- 0.0017 0.1000 0.1798 IR Inten -- 18.8325 0.0705 3.4825 Raman Activ -- 2.7268 2.1017 2.5923 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.19 2 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.26 3 6 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 0.15 4 6 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.19 5 6 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.13 6 6 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.19 7 8 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.18 8 7 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 -0.10 9 1 0.00 0.00 0.26 0.00 0.00 -0.03 0.00 0.00 -0.21 10 1 0.21 0.55 -0.33 -0.32 -0.26 -0.17 -0.20 0.20 -0.28 11 1 -0.21 -0.55 -0.33 0.32 0.26 -0.17 0.20 -0.20 -0.28 12 1 0.00 0.00 0.06 0.00 0.00 0.29 0.00 0.00 0.12 13 1 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.46 14 1 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 -0.36 15 1 0.00 0.00 -0.06 0.00 0.00 -0.33 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 331.8216 441.9839 447.5637 Red. masses -- 3.9227 4.3323 3.0272 Frc consts -- 0.2545 0.4986 0.3573 IR Inten -- 6.3972 11.1481 4.1194 Raman Activ -- 0.5809 1.0672 0.1114 Depolar (P) -- 0.7415 0.5488 0.7500 Depolar (U) -- 0.8516 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.04 0.21 0.00 0.00 0.00 0.13 2 6 0.08 0.01 0.00 -0.09 0.20 0.00 0.00 0.00 0.25 3 6 0.04 0.05 0.00 0.08 0.04 0.00 0.00 0.00 -0.20 4 6 0.03 0.00 0.00 0.02 -0.16 0.00 0.00 0.00 0.04 5 6 0.01 -0.01 0.00 0.02 -0.16 0.00 0.00 0.00 0.14 6 6 0.02 -0.04 0.00 -0.07 0.04 0.00 0.00 0.00 -0.21 7 8 -0.11 0.28 0.00 0.24 -0.03 0.00 0.00 0.00 -0.03 8 7 -0.04 -0.32 0.00 -0.22 -0.05 0.00 0.00 0.00 -0.01 9 1 0.09 0.55 0.00 0.05 -0.26 0.00 0.00 0.00 -0.09 10 1 -0.26 -0.41 0.01 -0.39 -0.11 0.00 -0.19 0.08 -0.11 11 1 -0.26 -0.41 -0.01 -0.39 -0.11 0.00 0.19 -0.08 -0.11 12 1 0.06 0.05 0.00 0.33 0.07 0.00 0.00 0.00 -0.58 13 1 0.04 -0.03 0.00 0.06 -0.21 0.00 0.00 0.00 -0.02 14 1 0.02 0.01 0.00 -0.02 -0.23 0.00 0.00 0.00 0.19 15 1 0.04 -0.04 0.00 -0.35 0.02 0.00 0.00 0.00 -0.57 7 8 9 A A A Frequencies -- 556.8314 566.9740 587.3764 Red. masses -- 3.6422 5.6327 6.9828 Frc consts -- 0.6654 1.0668 1.4194 IR Inten -- 0.8410 2.9886 1.9800 Raman Activ -- 0.0454 4.6504 7.5099 Depolar (P) -- 0.7500 0.7175 0.5044 Depolar (U) -- 0.8571 0.8355 0.6706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 -0.19 0.03 0.00 -0.13 -0.02 0.00 2 6 0.00 0.00 -0.12 0.15 0.05 0.00 -0.15 -0.05 0.00 3 6 0.00 0.00 -0.16 0.21 0.13 0.00 0.10 -0.29 0.00 4 6 0.00 0.00 0.26 0.21 0.12 0.00 0.29 0.01 0.00 5 6 0.00 0.00 -0.22 -0.17 0.09 0.00 0.34 0.04 0.00 6 6 0.00 0.00 0.11 -0.21 0.15 0.00 0.10 0.27 0.00 7 8 0.00 0.00 -0.08 -0.08 -0.22 0.00 -0.21 -0.02 0.00 8 7 0.00 0.00 0.03 0.12 -0.18 0.00 -0.24 0.04 0.00 9 1 0.00 0.00 -0.13 -0.21 -0.37 0.00 -0.15 0.05 0.00 10 1 0.16 -0.02 0.08 -0.07 -0.25 0.00 -0.22 0.05 0.00 11 1 -0.16 0.02 0.08 -0.07 -0.25 0.00 -0.22 0.05 0.00 12 1 0.00 0.00 -0.34 0.14 0.13 0.00 0.13 -0.28 0.00 13 1 0.00 0.00 0.40 0.33 -0.05 0.00 0.12 0.25 0.00 14 1 0.00 0.00 -0.62 -0.28 -0.15 0.00 0.24 -0.18 0.00 15 1 0.00 0.00 -0.14 -0.14 0.16 0.00 0.16 0.27 0.00 10 11 12 A A A Frequencies -- 720.7080 748.8669 762.1679 Red. masses -- 3.6457 1.0920 1.2741 Frc consts -- 1.1157 0.3608 0.4361 IR Inten -- 3.0343 95.7825 74.7092 Raman Activ -- 0.2862 4.4215 0.8888 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.00 0.00 0.03 0.00 0.00 -0.10 2 6 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.05 4 6 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.08 5 6 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.05 6 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.04 7 8 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.03 8 7 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 9 1 0.00 0.00 -0.27 0.00 0.00 0.95 0.00 0.00 -0.13 10 1 0.26 0.01 0.06 -0.04 -0.15 0.06 0.04 0.01 0.01 11 1 -0.27 -0.01 0.06 0.04 0.15 0.06 -0.05 -0.01 0.01 12 1 0.00 0.00 0.24 0.00 0.00 -0.10 0.00 0.00 -0.40 13 1 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.71 14 1 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.48 15 1 0.00 0.00 -0.66 0.00 0.00 -0.05 0.00 0.00 -0.25 13 14 15 A A A Frequencies -- 783.7473 862.5318 864.2430 Red. masses -- 4.9103 3.0710 1.3767 Frc consts -- 1.7771 1.3461 0.6058 IR Inten -- 6.6056 26.2614 1.0946 Raman Activ -- 23.7923 1.1524 5.6372 Depolar (P) -- 0.0989 0.5992 0.7500 Depolar (U) -- 0.1801 0.7494 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 0.00 -0.04 0.04 0.00 0.00 0.00 -0.07 2 6 0.04 0.11 0.00 -0.01 0.09 0.00 0.00 0.00 0.03 3 6 0.11 0.28 0.00 -0.06 0.09 0.00 0.00 0.00 -0.09 4 6 0.07 0.05 0.00 -0.16 -0.10 0.00 0.00 0.00 -0.05 5 6 0.02 0.00 0.00 0.19 -0.07 0.00 0.00 0.00 0.05 6 6 0.14 -0.28 0.00 0.05 0.08 0.00 0.00 0.00 0.12 7 8 -0.16 -0.12 0.00 -0.11 -0.08 0.00 0.00 0.00 0.01 8 7 -0.21 0.12 0.00 0.21 0.03 0.00 0.00 0.00 0.00 9 1 -0.05 0.02 0.00 -0.07 -0.03 0.00 0.00 0.00 0.09 10 1 -0.31 0.07 0.01 -0.44 -0.36 0.09 -0.06 0.01 -0.02 11 1 -0.31 0.07 -0.01 -0.44 -0.36 -0.09 0.06 -0.01 -0.02 12 1 0.24 0.30 0.00 0.08 0.10 -0.01 0.00 0.00 0.49 13 1 0.22 -0.15 0.00 -0.24 0.01 0.00 0.00 0.00 0.31 14 1 0.12 0.18 0.00 0.25 0.06 0.00 0.00 0.00 -0.36 15 1 0.37 -0.28 0.00 -0.07 0.07 0.01 0.00 0.00 -0.69 16 17 18 A A A Frequencies -- 883.7893 928.0657 969.9893 Red. masses -- 1.7572 1.3297 1.2349 Frc consts -- 0.8086 0.6748 0.6846 IR Inten -- 101.7808 2.5752 0.0928 Raman Activ -- 1.8757 1.4895 0.2954 Depolar (P) -- 0.5121 0.7500 0.7500 Depolar (U) -- 0.6774 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 2 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 -0.11 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 4 6 0.07 0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.07 5 6 -0.10 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 -0.11 6 6 -0.02 -0.06 0.00 0.00 0.00 0.08 0.00 0.00 0.06 7 8 0.06 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 7 0.06 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.11 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.57 -0.29 0.10 0.06 -0.01 0.02 0.01 0.00 0.00 11 1 -0.57 -0.29 -0.10 -0.06 0.01 0.02 -0.01 0.00 0.00 12 1 -0.12 -0.13 0.00 0.00 0.00 -0.73 0.00 0.00 0.21 13 1 0.08 0.04 0.00 0.00 0.00 0.48 0.00 0.00 -0.45 14 1 -0.13 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.73 15 1 0.09 -0.05 0.00 0.00 0.00 -0.38 0.00 0.00 -0.44 19 20 21 A A A Frequencies -- 1057.1029 1127.2504 1186.3068 Red. masses -- 2.0864 1.8545 1.0990 Frc consts -- 1.3737 1.3884 0.9113 IR Inten -- 9.6843 2.3188 2.6352 Raman Activ -- 15.3295 3.0850 4.9898 Depolar (P) -- 0.1063 0.7314 0.6248 Depolar (U) -- 0.1922 0.8449 0.7691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.02 0.10 0.00 0.01 0.01 0.00 2 6 -0.02 -0.02 0.00 -0.03 0.09 0.00 0.02 -0.02 0.00 3 6 -0.09 0.06 0.00 0.07 -0.13 0.00 -0.01 -0.01 0.00 4 6 0.12 0.15 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 5 6 0.13 -0.11 0.00 0.00 0.06 0.00 0.02 0.06 0.00 6 6 -0.07 -0.11 0.00 0.00 -0.15 0.00 -0.02 0.01 0.00 7 8 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 8 7 0.02 0.00 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 9 1 -0.05 -0.07 0.00 -0.17 -0.21 0.00 0.00 0.01 0.00 10 1 0.01 -0.02 0.01 0.06 0.01 -0.02 -0.02 0.00 0.00 11 1 0.00 -0.02 -0.01 0.07 0.01 0.02 -0.02 0.00 0.00 12 1 -0.57 0.03 0.00 0.46 -0.10 0.00 -0.28 -0.04 0.00 13 1 0.01 0.33 0.00 -0.29 0.42 0.00 0.32 -0.48 0.00 14 1 0.08 -0.26 0.00 0.20 0.49 0.00 0.26 0.59 0.00 15 1 -0.60 -0.16 0.00 -0.22 -0.18 0.00 -0.41 -0.02 0.00 22 23 24 A A A Frequencies -- 1209.8649 1211.9356 1286.4743 Red. masses -- 1.2529 1.7880 2.0375 Frc consts -- 1.0805 1.5473 1.9868 IR Inten -- 0.0116 23.4149 35.5517 Raman Activ -- 2.7943 5.6698 2.3212 Depolar (P) -- 0.7500 0.4089 0.3175 Depolar (U) -- 0.8571 0.5805 0.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.12 0.00 -0.09 0.07 0.00 2 6 0.00 0.00 0.11 0.13 -0.09 0.00 0.21 -0.06 0.00 3 6 0.00 0.00 -0.02 0.05 0.02 0.00 0.10 -0.02 0.00 4 6 0.00 0.00 0.00 -0.07 0.01 0.00 -0.08 -0.01 0.00 5 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.06 0.00 6 6 0.00 0.00 0.00 -0.08 0.06 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 0.03 0.00 8 7 0.00 0.00 -0.09 -0.07 0.05 0.00 -0.08 0.03 0.00 9 1 0.00 0.00 -0.02 0.28 0.32 0.00 -0.27 -0.33 0.00 10 1 0.67 -0.13 0.15 -0.11 0.02 0.01 -0.14 0.01 0.00 11 1 -0.67 0.13 0.15 -0.10 0.02 -0.01 -0.14 0.01 0.00 12 1 0.00 0.00 0.08 0.38 0.05 0.00 -0.64 -0.11 0.00 13 1 0.00 0.00 0.01 -0.30 0.33 0.00 -0.24 0.20 0.00 14 1 0.00 0.00 0.00 0.03 0.03 0.00 0.12 0.19 0.00 15 1 0.00 0.00 0.02 -0.62 0.02 0.00 0.35 0.03 0.00 25 26 27 A A A Frequencies -- 1311.1889 1340.0865 1426.5684 Red. masses -- 3.0587 3.6265 1.6119 Frc consts -- 3.0983 3.8371 1.9327 IR Inten -- 141.7077 33.1501 67.9660 Raman Activ -- 3.7162 4.5281 1.4840 Depolar (P) -- 0.1313 0.1747 0.5293 Depolar (U) -- 0.2321 0.2974 0.6922 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.08 0.00 0.11 0.19 0.00 -0.06 0.04 0.00 2 6 0.12 0.20 0.00 -0.04 -0.20 0.00 -0.10 -0.01 0.00 3 6 -0.04 -0.11 0.00 0.12 -0.01 0.00 0.10 0.02 0.00 4 6 0.02 -0.07 0.00 -0.11 0.15 0.00 0.00 0.05 0.00 5 6 -0.07 0.05 0.00 -0.11 -0.08 0.00 -0.05 -0.13 0.00 6 6 0.01 0.01 0.00 0.24 0.04 0.00 0.01 0.02 0.00 7 8 -0.12 -0.13 0.00 -0.10 -0.03 0.00 0.01 -0.06 0.00 8 7 -0.03 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.01 0.00 9 1 0.26 0.35 0.00 -0.18 -0.15 0.00 0.52 0.62 0.00 10 1 0.03 0.08 -0.04 -0.07 -0.07 0.05 0.08 0.01 0.00 11 1 0.03 0.08 0.04 -0.07 -0.07 -0.05 0.08 0.01 0.00 12 1 -0.62 -0.18 0.00 0.14 -0.02 0.00 -0.20 0.00 0.00 13 1 -0.19 0.20 0.00 0.21 -0.32 0.00 -0.06 0.13 0.00 14 1 -0.22 -0.25 0.00 -0.23 -0.32 0.00 0.19 0.38 0.00 15 1 -0.13 0.01 0.00 -0.61 -0.02 0.00 0.20 0.04 0.00 28 29 30 A A A Frequencies -- 1517.8076 1545.9624 1639.0700 Red. masses -- 2.5000 2.8605 2.6466 Frc consts -- 3.3934 4.0280 4.1893 IR Inten -- 3.6341 123.2589 23.8273 Raman Activ -- 4.5252 2.1079 11.8476 Depolar (P) -- 0.4534 0.4972 0.3768 Depolar (U) -- 0.6239 0.6642 0.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.10 0.17 0.00 -0.02 0.15 0.00 2 6 -0.08 -0.11 0.00 0.14 -0.10 0.00 -0.07 -0.13 0.00 3 6 -0.04 0.11 0.00 -0.17 -0.05 0.00 0.09 0.07 0.00 4 6 0.16 -0.13 0.00 0.01 0.12 0.00 -0.01 -0.13 0.00 5 6 -0.11 -0.07 0.00 0.06 -0.09 0.00 0.09 0.21 0.00 6 6 -0.02 0.07 0.00 -0.18 -0.02 0.00 -0.08 -0.11 0.00 7 8 -0.05 0.02 0.00 -0.04 -0.05 0.00 0.00 -0.03 0.00 8 7 0.01 0.02 0.00 -0.04 0.03 0.00 -0.04 0.05 0.00 9 1 -0.28 -0.31 0.00 0.11 0.13 0.00 0.18 0.20 0.00 10 1 0.02 -0.10 0.08 -0.03 -0.07 0.06 0.25 -0.36 0.32 11 1 0.02 -0.10 -0.08 -0.03 -0.07 -0.06 0.25 -0.36 -0.32 12 1 0.01 0.13 0.00 0.53 0.01 0.00 -0.16 0.05 0.00 13 1 -0.30 0.54 0.00 0.28 -0.23 0.00 -0.13 0.02 0.00 14 1 0.12 0.48 0.00 0.19 0.15 0.00 -0.14 -0.30 0.00 15 1 0.06 0.10 0.00 0.55 0.04 0.00 0.11 -0.11 0.00 31 32 33 A A A Frequencies -- 1671.1295 1692.0128 3174.0938 Red. masses -- 5.7962 1.3925 1.0879 Frc consts -- 9.5371 2.3488 6.4575 IR Inten -- 3.8558 51.1887 9.8061 Raman Activ -- 12.4268 26.8862 67.5780 Depolar (P) -- 0.7450 0.6174 0.4446 Depolar (U) -- 0.8538 0.7634 0.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.16 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 2 6 -0.20 0.04 0.00 0.03 0.10 0.00 0.00 0.00 0.00 3 6 0.30 -0.02 0.00 -0.02 -0.04 0.00 0.01 -0.08 0.00 4 6 -0.20 0.15 0.00 -0.01 0.05 0.00 0.02 0.02 0.00 5 6 0.13 -0.03 0.00 -0.03 -0.07 0.00 -0.01 0.01 0.00 6 6 -0.31 0.04 0.00 0.03 0.04 0.00 0.00 0.00 0.00 7 8 -0.04 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 7 0.02 -0.02 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 9 1 -0.29 -0.35 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 10 1 0.00 0.04 -0.04 0.34 -0.44 0.40 0.00 0.00 0.00 11 1 0.00 0.04 0.04 0.34 -0.44 -0.40 0.00 0.00 0.00 12 1 -0.36 -0.09 0.00 0.01 -0.04 0.00 -0.09 0.92 0.00 13 1 0.07 -0.25 0.00 0.05 -0.03 0.00 -0.28 -0.20 0.00 14 1 0.13 -0.06 0.00 0.04 0.07 0.00 0.14 -0.06 0.00 15 1 0.33 0.11 0.00 -0.06 0.03 0.00 0.00 0.05 0.00 34 35 36 A A A Frequencies -- 3188.1842 3206.4722 3216.8327 Red. masses -- 1.0880 1.0937 1.0950 Frc consts -- 6.5159 6.6250 6.6763 IR Inten -- 12.6450 25.2049 9.6332 Raman Activ -- 81.0595 102.7965 189.1091 Depolar (P) -- 0.7496 0.2987 0.1405 Depolar (U) -- 0.8569 0.4600 0.2464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.02 0.00 0.06 0.04 0.00 -0.02 -0.02 0.00 5 6 0.07 -0.03 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 6 6 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.08 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.29 0.00 0.03 -0.23 0.00 -0.01 0.08 0.00 13 1 0.30 0.21 0.00 -0.67 -0.47 0.00 0.22 0.16 0.00 14 1 -0.77 0.35 0.00 -0.27 0.13 0.00 0.37 -0.17 0.00 15 1 0.02 -0.25 0.00 0.04 -0.42 0.00 0.07 -0.86 0.00 37 38 39 A A A Frequencies -- 3475.1301 3515.5704 3549.9662 Red. masses -- 1.0487 1.0634 1.0939 Frc consts -- 7.4619 7.7433 8.1220 IR Inten -- 2.9922 136.9893 5.4516 Raman Activ -- 203.5528 55.0854 95.7848 Depolar (P) -- 0.1252 0.2127 0.7500 Depolar (U) -- 0.2225 0.3508 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 8 7 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.08 9 1 -0.05 0.04 0.00 0.79 -0.60 0.00 0.00 0.00 0.00 10 1 -0.14 0.37 0.58 -0.01 0.02 0.04 0.13 -0.40 -0.57 11 1 -0.14 0.37 -0.59 -0.01 0.02 -0.04 -0.13 0.40 -0.56 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 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 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 533.49170 819.795041343.63736 X 0.99803 -0.06278 0.00010 Y 0.06278 0.99803 -0.00002 Z -0.00010 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16235 0.10565 0.06446 Rotational constants (GHZ): 3.38289 2.20145 1.34318 Zero-point vibrational energy 320229.6 (Joules/Mol) 76.53672 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.57 293.98 398.65 477.42 635.92 (Kelvin) 643.94 801.16 815.75 845.10 1036.94 1077.45 1096.59 1127.64 1240.99 1243.45 1271.57 1335.28 1395.60 1520.93 1621.86 1706.83 1740.72 1743.70 1850.95 1886.51 1928.08 2052.51 2183.78 2224.29 2358.25 2404.38 2434.43 4566.81 4587.08 4613.39 4628.30 4999.93 5058.12 5107.60 Zero-point correction= 0.121969 (Hartree/Particle) Thermal correction to Energy= 0.128888 Thermal correction to Enthalpy= 0.129832 Thermal correction to Gibbs Free Energy= 0.090523 Sum of electronic and zero-point Energies= -362.696756 Sum of electronic and thermal Energies= -362.689838 Sum of electronic and thermal Enthalpies= -362.688893 Sum of electronic and thermal Free Energies= -362.728202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.878 26.522 82.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.865 Vibrational 79.101 20.560 14.890 Vibration 1 0.595 1.977 4.773 Vibration 2 0.640 1.834 2.094 Vibration 3 0.678 1.716 1.552 Vibration 4 0.714 1.612 1.251 Vibration 5 0.802 1.379 0.820 Vibration 6 0.807 1.366 0.803 Vibration 7 0.912 1.125 0.530 Vibration 8 0.923 1.103 0.510 Vibration 9 0.945 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.230262D-41 -41.637777 -95.874524 Total V=0 0.291047D+15 14.463964 33.304507 Vib (Bot) 0.187460D-54 -54.727091 -126.013784 Vib (Bot) 1 0.404223D+01 0.606621 1.396797 Vib (Bot) 2 0.974222D+00 -0.011342 -0.026116 Vib (Bot) 3 0.694953D+00 -0.158045 -0.363912 Vib (Bot) 4 0.562461D+00 -0.249908 -0.575434 Vib (Bot) 5 0.390507D+00 -0.408371 -0.940309 Vib (Bot) 6 0.383914D+00 -0.415766 -0.957337 Vib (Bot) 7 0.279980D+00 -0.552873 -1.273037 Vib (Bot) 8 0.272261D+00 -0.565014 -1.300993 Vib (Bot) 9 0.257509D+00 -0.589207 -1.356699 Vib (V=0) 0.236946D+02 1.374650 3.165248 Vib (V=0) 1 0.457304D+01 0.660205 1.520178 Vib (V=0) 2 0.159504D+01 0.202771 0.466898 Vib (V=0) 3 0.135613D+01 0.132301 0.304635 Vib (V=0) 4 0.125257D+01 0.097802 0.225198 Vib (V=0) 5 0.113443D+01 0.054776 0.126126 Vib (V=0) 6 0.113039D+01 0.053228 0.122562 Vib (V=0) 7 0.107305D+01 0.030621 0.070507 Vib (V=0) 8 0.106932D+01 0.029108 0.067024 Vib (V=0) 9 0.106242D+01 0.026294 0.060545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447621D+08 7.650910 17.616872 Rotational 0.274413D+06 5.438404 12.522388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043884 -0.000007589 0.000001220 2 6 0.000023974 0.000108146 -0.000000350 3 6 -0.000018021 -0.000172286 -0.000000817 4 6 -0.000172261 0.000091195 -0.000000027 5 6 0.000218408 0.000143832 -0.000000148 6 6 -0.000168369 -0.000226302 0.000000048 7 8 0.000075413 0.000001641 0.000000423 8 7 0.000034477 -0.000078258 0.000000413 9 1 -0.000079328 0.000062801 -0.000001509 10 1 -0.000003606 0.000003590 -0.000006140 11 1 -0.000003890 0.000003601 0.000006711 12 1 -0.000004452 0.000041423 0.000000077 13 1 0.000013239 -0.000004095 0.000000098 14 1 -0.000006720 -0.000006146 -0.000000024 15 1 0.000047252 0.000038446 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226302 RMS 0.000075910 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000044( 1) -0.000008( 16) 0.000001( 31) 2 C 0.000024( 2) 0.000108( 17) 0.000000( 32) 3 C -0.000018( 3) -0.000172( 18) -0.000001( 33) 4 C -0.000172( 4) 0.000091( 19) 0.000000( 34) 5 C 0.000218( 5) 0.000144( 20) 0.000000( 35) 6 C -0.000168( 6) -0.000226( 21) 0.000000( 36) 7 O 0.000075( 7) 0.000002( 22) 0.000000( 37) 8 N 0.000034( 8) -0.000078( 23) 0.000000( 38) 9 H -0.000079( 9) 0.000063( 24) -0.000002( 39) 10 H -0.000004( 10) 0.000004( 25) -0.000006( 40) 11 H -0.000004( 11) 0.000004( 26) 0.000007( 41) 12 H -0.000004( 12) 0.000041( 27) 0.000000( 42) 13 H 0.000013( 13) -0.000004( 28) 0.000000( 43) 14 H -0.000007( 14) -0.000006( 29) 0.000000( 44) 15 H 0.000047( 15) 0.000038( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000226302 RMS 0.000075910 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 --- 0.00012 0.00676 0.01152 0.01341 0.01925 Eigenvalues --- 0.02478 0.02638 0.03503 0.04711 0.05140 Eigenvalues --- 0.05363 0.05669 0.06372 0.08356 0.08469 Eigenvalues --- 0.11068 0.11925 0.13405 0.13877 0.19304 Eigenvalues --- 0.19377 0.20917 0.22008 0.26245 0.27873 Eigenvalues --- 0.39494 0.48018 0.59426 0.68962 0.80283 Eigenvalues --- 0.82357 0.87143 0.95469 0.96280 1.01457 Eigenvalues --- 1.09573 1.13676 1.26790 1.29003 Angle between quadratic step and forces= 79.78 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000028 -0.000016 0.000000 0.000039 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.36672 0.00004 0.00000 0.00014 0.00015 -1.36657 Y1 -0.96200 -0.00001 0.00000 0.00000 -0.00002 -0.96202 Z1 0.00003 0.00000 0.00000 0.00012 0.00016 0.00019 X2 1.29450 0.00002 0.00000 0.00023 0.00024 1.29474 Y2 -0.94536 0.00011 0.00000 -0.00004 -0.00007 -0.94543 Z2 0.00008 0.00000 0.00000 -0.00008 -0.00015 -0.00007 X3 2.58409 -0.00002 0.00000 -0.00011 -0.00010 2.58399 Y3 1.35420 -0.00017 0.00000 -0.00016 -0.00019 1.35401 Z3 0.00003 0.00000 0.00000 -0.00032 -0.00044 -0.00040 X4 1.25347 -0.00017 0.00000 -0.00028 -0.00027 1.25321 Y4 3.63247 0.00009 0.00000 0.00011 0.00008 3.63255 Z4 -0.00019 0.00000 0.00000 -0.00025 -0.00032 -0.00050 X5 -1.38912 0.00022 0.00000 0.00015 0.00016 -1.38895 Y5 3.59465 0.00014 0.00000 0.00013 0.00011 3.59476 Z5 -0.00045 0.00000 0.00000 0.00015 0.00019 -0.00027 X6 -2.70770 -0.00017 0.00000 -0.00007 -0.00006 -2.70776 Y6 1.31558 -0.00023 0.00000 -0.00029 -0.00032 1.31526 Z6 -0.00033 0.00000 0.00000 0.00032 0.00041 0.00008 X7 -2.60816 0.00008 0.00000 -0.00012 -0.00011 -2.60827 Y7 -3.20128 0.00000 0.00000 0.00026 0.00023 -3.20104 Z7 0.00042 0.00000 0.00000 0.00004 0.00012 0.00054 X8 2.46141 0.00003 0.00000 0.00019 0.00020 2.46161 Y8 -3.41671 -0.00008 0.00000 -0.00033 -0.00036 -3.41707 Z8 0.00043 0.00000 0.00000 -0.00024 -0.00035 0.00008 X9 -1.24555 -0.00008 0.00000 -0.00076 -0.00075 -1.24630 Y9 -4.46663 0.00006 0.00000 -0.00005 -0.00008 -4.46671 Z9 0.00164 0.00000 0.00000 -0.00104 -0.00100 0.00064 X10 3.58065 0.00000 0.00000 -0.00166 -0.00159 3.57906 Y10 -3.66602 0.00000 0.00000 -0.00109 -0.00112 -3.66714 Z10 1.54615 -0.00001 0.00000 0.00097 0.00081 1.54696 X11 3.57620 0.00000 0.00000 0.00219 0.00214 3.57835 Y11 -3.66854 0.00000 0.00000 0.00092 0.00089 -3.66765 Z11 -1.54811 0.00001 0.00000 0.00103 0.00087 -1.54724 X12 4.64073 0.00000 0.00000 -0.00012 -0.00011 4.64062 Y12 1.35093 0.00004 0.00000 0.00080 0.00077 1.35170 Z12 0.00014 0.00000 0.00000 -0.00054 -0.00073 -0.00059 X13 2.26652 0.00001 0.00000 0.00014 0.00015 2.26667 Y13 5.41730 0.00000 0.00000 -0.00011 -0.00014 5.41716 Z13 -0.00021 0.00000 0.00000 -0.00045 -0.00055 -0.00076 X14 -2.43584 -0.00001 0.00000 -0.00015 -0.00014 -2.43597 Y14 5.36196 -0.00001 0.00000 -0.00005 -0.00008 5.36189 Z14 -0.00069 0.00000 0.00000 0.00026 0.00034 -0.00035 X15 -4.75843 0.00005 0.00000 0.00007 0.00008 -4.75835 Y15 1.26096 0.00004 0.00000 0.00032 0.00030 1.26126 Z15 -0.00037 0.00000 0.00000 0.00048 0.00065 0.00028 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002143 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.795036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H7N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||o-Aminophenol||0,1|C,-0.7232382 472,-0.5090666979,0.0000144555|C,0.6850223963,-0.5002627938,0.00004426 19|C,1.367439491,0.7166100175,0.0000184611|C,0.6633090202,1.9222193987 ,-0.0000982045|C,-0.7350887235,1.90220702,-0.0002403918|C,-1.432852881 7,0.6961751015,-0.0001741564|O,-1.3801808532,-1.6940419643,0.000223110 8|N,1.3025222842,-1.8080465763,0.0002280764|H,-0.6591147955,-2.3636403 053,0.000868079|H,1.8947973077,-1.9399753778,0.8181852104|H,1.89244590 44,-1.9413082569,-0.819226086|H,2.4557668988,0.7148794563,0.0000742887 |H,1.1993899171,2.8667137654,-0.0001107362|H,-1.2889886077,2.837428811 3,-0.0003637497|H,-2.5180521186,0.6672713787,-0.0001949835||Version=x8 6-Win32-G03RevB.04|State=1-A|HF=-362.8187251|RMSD=3.313e-009|RMSF=7.59 1e-005|Dipole=1.0644521,-0.0693743,-0.0005779|DipoleDeriv=0.2436679,0. 6286216,-0.0001451,0.5168423,1.0536144,-0.0001938,-0.0002205,-0.000040 8,0.1525144,0.1683077,-0.6307085,-0.0000645,-0.1219635,0.2689306,-0.00 00373,-0.0002774,0.000212,-0.0807726,0.110152,0.0576181,0.0000056,-0.0 960906,0.0908012,0.0000063,0.0001347,-0.0001806,-0.1008304,-0.2094528, 0.1515207,0.0000284,0.129812,-0.0894813,0.0000168,0.0000228,-0.0000612 ,-0.1589332,0.2062185,-0.1091701,0.0000278,0.0810073,0.1228767,-0.0000 436,0.0000587,-0.0000215,-0.1050241,0.0961004,0.0961847,-0.0000148,-0. 2248789,-0.2481442,0.0000262,0.0000698,0.000089,-0.159746,-0.5726371,- 0.5014634,0.0001942,-0.4160413,-1.243842,0.0001396,0.0000463,0.0000784 ,-0.3829786,-0.4222699,0.0477059,0.0002769,0.0663872,-0.6778242,0.0003 42,0.0002552,0.0002321,-0.1591886,0.3920953,0.0215157,-0.0000744,0.024 0924,0.3831578,-0.0000344,0.0000153,0.0000097,0.3022343,0.0883691,0.11 27014,-0.0972176,0.006404,0.1887805,-0.0680446,-0.0440731,-0.0248444,0 .1182416,0.0885684,0.1132309,0.0970259,0.0067275,0.1889855,0.0677673,0 .0440745,0.0244728,0.1176176,-0.129196,0.0088232,-0.0000123,0.0276636, 0.0660442,0.0000167,-0.0000231,0.0000322,0.1019927,0.0079479,-0.077393 1,-0.0000063,-0.0697189,-0.0887747,0.0000065,-0.0000405,0.0000197,0.11 98024,0.0130203,0.0848089,-0.0000162,0.0832561,-0.0779001,0.0000252,-0 .0000426,0.000018,0.1107325,-0.080892,-0.0039959,-0.0000075,-0.0134991 ,0.0627757,0.0000069,-0.0000001,-0.0000154,0.1243379|Polar=82.041476,- 2.3103417,89.7115587,0.0042667,-0.0022204,29.716312|PolarDeriv=-1.7845 638,0.587416,-5.2362182,0.0003303,-0.0009596,-0.2859491,-4.6725046,-2. 8534916,-4.0883246,0.0009491,0.0002603,-0.8806975,0.0008046,0.0002494, -0.0025565,-1.5851034,-2.3129275,0.0012076,2.2336325,-0.3280647,7.8069 5,0.0006819,-0.0006952,0.34487,-3.6505651,4.4985387,-3.4089976,0.00178 02,-0.0011308,0.6084043,0.0016965,-0.0006636,-0.0012022,2.156971,-2.35 61759,-0.0014412,0.7940291,-0.5187796,1.1978053,-0.0001413,0.0007276,0 .3497471,1.1654721,-2.937024,-1.5009409,-0.0005389,0.000373,0.1669585, 0.000225,-0.0017791,0.0045219,2.1589522,0.3806674,0.0011247,0.6284629, -0.0213504,1.5551075,-0.0013445,-0.0001972,0.085982,0.3382381,1.142430 3,2.4864156,0.0006759,-0.0004314,0.0475554,-0.0004041,-0.0007374,0.002 1404,1.7516149,3.3657792,0.0001209,-1.1666803,-1.811113,-2.0181814,0.0 013941,-0.0003923,-0.1101976,1.7255703,-1.2749917,-0.3893445,0.0005126 ,0.0004825,0.0504725,0.0003462,-0.000227,-0.0003304,-1.7328113,2.87437 13,-0.0007776,-0.0476752,0.4148047,-2.281791,-0.0000164,0.000607,-0.34 75745,0.751355,2.8099331,1.2722957,-0.0012889,-0.0005924,0.199387,-0.0 008018,-0.0001789,-0.0005848,-2.9176874,0.5296649,-0.0012351,-6.226028 5,-2.4048817,-4.3702752,-0.0003383,0.0029141,0.0968642,2.0728523,-2.21 4497,-0.1893029,-0.0008338,-0.0014153,0.1073295,-0.0016271,0.0013703,- 0.0030123,-1.7261707,-1.4471845,-0.0005745,-5.8319734,4.2651052,-5.222 1511,-0.0053099,-0.0028973,-4.3532994,2.1144802,-2.0978416,-1.3525045, -0.0059387,0.0082749,-0.3206132,-0.0047036,-0.008944,0.0164717,-4.8254 398,2.7034353,0.0167392,3.0176423,-0.4837115,3.6747424,-0.0000236,-0.0 021174,-0.1889389,-1.4617087,0.0439361,-6.517301,-0.0001792,0.0026875, -0.0260225,0.0017119,-0.0003487,0.0027626,-0.0321796,-1.4306048,0.0022 642,4.6211216,-3.4833117,2.5190829,2.7088179,-1.3740839,2.2093103,-1.0 034336,1.6352295,-2.1696332,-0.5050111,1.6628037,-0.2472779,2.5246546, -2.1199637,2.2745261,3.360235,-2.6144922,4.3947215,4.6041209,-3.478868 4,2.5144801,-2.7033475,1.3768037,2.2087369,-1.0068308,1.6421441,-2.189 6701,0.5094964,-1.6703194,-0.2512647,-2.5216673,2.1305009,-2.2914363,3 .3606217,-2.6258686,-4.4114625,10.5263118,0.5629579,0.4713353,0.000139 4,-0.0001721,0.3464455,-0.0088813,1.5002789,0.1736344,0.0000488,0.0002 298,-0.0429969,0.0001323,0.0003018,-0.0010701,1.8393134,0.0356778,-0.0 002059,2.6496808,3.1843807,3.237436,-0.0000554,-0.0000062,0.1885528,1. 791246,3.5679685,9.1124102,-0.0000028,-0.0002125,0.3157271,-0.0001027, 0.0002989,0.000131,0.8502831,1.4532411,-0.0000511,-2.8688446,3.2615446 ,-3.3248845,-0.0004271,0.0004133,-0.2068433,2.0180487,-3.919942,8.4976 708,0.0003978,-0.0008744,0.3329042,-0.0003764,0.0005496,-0.0009065,-0. 9348873,1.5072526,-0.0004684,-11.1492363,0.2538718,-0.5234381,-0.00035 96,0.0000554,-0.337706,-0.1733385,-1.5426714,0.2635928,-0.0000674,-0.0 001353,-0.0598658,0.0001118,-0.0004286,0.0005456,-1.7237116,-0.0628361 ,0.0000383|HyperPolar=8.3475846,26.6550854,60.135307,161.8228376,0.039 8893,0.0208154,-0.0454444,27.9956826,-18.0045236,-0.0757385|PG=C01 [X( C6H7N1O1)]|NImag=0||0.68246079,-0.01922453,0.75624727,0.00002911,-0.00 011351,0.15549961,-0.28929009,-0.03721487,-0.00000127,0.66206859,0.043 29720,-0.11554911,0.00000724,0.03058283,0.68134868,-0.00002134,0.00000 026,-0.06756985,0.00005800,0.00001681,0.16169206,-0.02409196,-0.030491 27,0.00000502,-0.18428841,-0.13030821,-0.00000406,0.73860719,-0.082822 20,0.03574621,-0.00000964,-0.05955667,-0.27544097,-0.00000167,-0.00642 881,0.67479782,0.00001231,-0.00000873,0.00126306,-0.00001382,-0.000007 09,-0.05513614,0.00003442,-0.00002143,0.12597821,-0.05526301,0.0338484 3,-0.00001001,0.06282262,0.02715475,-0.00000545,-0.18058269,0.06051834 ,-0.00000595,0.68192089,0.03361323,-0.01473589,0.00000123,-0.02529980, -0.05805012,0.00000399,0.12581618,-0.28650505,0.00002327,0.03376748,0. 72694121,-0.00000432,0.00000138,-0.00211029,0.00000644,0.00000749,0.00 322434,-0.00001754,0.00002070,-0.05552220,0.00005202,-0.00003573,0.117 46035,0.07201704,-0.02616650,0.00000671,-0.05050743,-0.03059925,0.0000 0265,-0.02980235,0.07620515,-0.00000921,-0.33484697,-0.03529564,-0.000 03051,0.68987996,0.02314933,-0.05985742,0.00001193,-0.02364550,-0.0164 5379,0.00000319,0.02654585,0.03109484,-0.00000374,0.02921144,-0.126572 22,0.00000607,-0.02560743,0.72781895,0.00000115,0.00000471,-0.00069692 ,0.00000042,-0.00000274,-0.00341595,-0.00000403,0.00000290,0.00615313, -0.00003294,0.00000239,-0.05708455,0.00005232,-0.00005476,0.12963361,- 0.19736004,0.12831656,-0.00001815,-0.01688048,0.02352039,-0.00000276,- 0.00224260,-0.00092207,-0.00000290,-0.02542637,-0.02876009,0.00000067, -0.18598352,-0.12902763,0.00000394,0.75009363,0.05900231,-0.25645623,0 .00002886,0.06736253,0.03149084,-0.00000177,0.00317923,-0.06161395,0.0 0000769,-0.07514583,0.02897536,-0.00000434,-0.06651019,-0.29697006,0.0 0001505,0.01955130,0.68919945,-0.00001546,0.00002863,-0.06380842,-0.00 000196,-0.00000358,0.00445579,-0.00000175,0.00000495,-0.00354750,0.000 00436,-0.00000228,0.00655448,0.00000152,0.00001402,-0.05337651,0.00002 340,-0.00006462,0.11978254,-0.16671164,-0.07141759,-0.00001072,-0.0351 5832,-0.04694225,0.00000514,-0.00375427,0.01028035,-0.00000163,0.00420 205,-0.00514472,-0.00000066,-0.00929579,0.00142356,0.00000045,0.022267 56,0.01934566,-0.00000211,0.46041821,-0.11890701,-0.26766114,0.0000280 9,-0.02152945,-0.01835936,0.00000830,0.00232024,-0.00001563,0.00000499 ,-0.00677842,-0.00300708,0.00000006,0.00842024,0.00499268,0.00000273,- 0.01992694,-0.05538866,0.00000793,-0.06409639,0.54427134,0.00000698,0. 00006744,-0.04739315,0.00000489,0.00000187,0.01057170,0.00000087,0.000 00057,0.00714081,-0.00000046,-0.00000120,-0.00113987,-0.00000202,0.000 00285,0.00531484,0.00000801,0.00001080,0.00594156,0.00019753,-0.000246 55,0.03907059,-0.02587034,0.02776180,-0.00000134,-0.10517893,0.0892341 3,-0.00007742,0.01068902,-0.00759403,-0.00000307,-0.00003745,-0.003161 06,-0.00000419,-0.00178424,-0.00052366,-0.00000189,-0.00387632,-0.0005 2795,0.00000338,-0.00950598,0.01280956,-0.00000628,0.46111933,0.013307 55,-0.01480423,0.00000989,0.04493710,-0.20306577,0.00000453,0.02369124 ,-0.03959374,0.00000445,-0.00788056,-0.00051224,-0.00000857,0.00132944 ,0.00032226,0.00000154,0.00161312,0.00179338,0.00000483,-0.00160948,0. 00256406,0.00000380,-0.18012041,0.32434267,-0.00000261,0.00000200,0.00 666933,-0.00006126,-0.00004242,-0.08257269,0.00000111,0.00000466,0.001 12576,0.00000591,-0.00000167,0.00670967,-0.00000431,-0.00000689,-0.000 66474,-0.00000930,0.00000795,0.00638557,-0.00001746,0.00001342,0.00131 683,0.00052971,0.00052236,0.65768602,0.02197574,-0.00401764,0.00000928 ,-0.00272568,-0.01216781,0.00000523,-0.00106550,0.00115485,0.00000121, -0.00160914,0.00001184,0.00000090,0.00219173,0.00115907,-0.00000068,-0 .00298959,-0.00784832,-0.00000314,-0.26139723,0.20728084,-0.00020395,0 .00461961,-0.00108030,0.00001756,0.23852276,0.02556146,-0.05287514,0.0 0003363,0.00059143,-0.00075033,0.00000319,0.00123139,-0.00223988,-0.00 000016,-0.00028901,0.00073996,-0.00000010,0.00164234,-0.00100148,-0.00 000013,-0.00526264,-0.00252506,0.00000430,0.16405809,-0.21279353,0.000 16522,0.00022742,-0.00253996,0.00000063,-0.18895357,0.27306827,-0.0000 0379,0.00001066,0.00079815,-0.00000217,-0.00000021,0.00058634,-0.00000 210,0.00000060,-0.00083306,0.00000080,0.00000078,-0.00010978,0.,-0.000 00115,0.00152188,-0.00000088,-0.00000152,0.00258733,-0.00018646,0.0001 9625,-0.01560473,-0.00000268,-0.00000326,-0.00853309,0.00018621,-0.000 20436,0.01899778,-0.00132031,0.00332240,-0.00059123,-0.01251360,-0.000 66340,-0.00841565,0.00160590,-0.00217269,0.00026410,-0.00095235,0.0006 0929,0.00004293,0.00069254,0.00000787,0.00015091,-0.00108649,-0.000573 43,0.00052342,-0.00141406,0.00115393,0.00126434,-0.16707264,0.05155069 ,-0.19279836,0.00162926,0.00058392,-0.00260641,0.16763096,-0.00137306, -0.00458323,0.00076546,0.02429513,-0.01176089,0.02925513,0.00095339,0. 00171269,-0.00023548,0.00065549,-0.00034437,-0.00173472,-0.00020757,-0 .00039162,0.00037062,0.00020491,0.00039188,-0.00135169,-0.00187514,0.0 0235340,0.00174002,0.02990477,-0.03453346,0.00798598,0.00244765,0.0002 7882,-0.00213091,-0.04913352,0.04719556,0.00086989,-0.00036206,-0.0004 2569,0.00040169,-0.00011950,0.00615115,0.00051390,-0.00152566,0.000573 32,-0.00038228,0.00027160,0.00039430,0.00041876,-0.00003760,-0.0000151 8,0.00014149,-0.00019186,-0.00012929,0.00097050,-0.00023579,-0.0005498 9,-0.15742622,0.03294209,-0.29147963,-0.00115119,-0.00012535,0.0006559 9,0.17914949,-0.03317271,0.31236042,-0.00131886,0.00334297,0.00058330, -0.01247567,-0.00064916,0.00845801,0.00160228,-0.00217226,-0.00025978, -0.00095956,0.00060805,-0.00004001,0.00069544,0.00001608,-0.00015042,- 0.00107948,-0.00058079,-0.00052622,-0.00141176,0.00113265,-0.00127111, -0.16604876,0.05177569,0.19234017,0.00161781,0.00058284,0.00261793,0.0 1293041,-0.00499252,-0.02377334,0.16657872,-0.00138149,-0.00455152,-0. 00076385,0.02420946,-0.01183877,-0.02929124,0.00096082,0.00170412,0.00 023254,0.00065073,-0.00034717,0.00174122,-0.00020534,-0.00038656,-0.00 037067,0.00020390,0.00038308,0.00135164,-0.00186474,0.00234103,-0.0017 4426,0.03013595,-0.03456304,-0.00848649,0.00243650,0.00028076,0.002133 66,-0.00494691,0.00020997,0.00230690,-0.04932249,0.04729534,-0.0008679 1,0.00036791,-0.00042739,-0.00038593,0.00013075,0.00618229,-0.00051274 ,0.00152631,0.00057456,0.00038010,-0.00027235,0.00039269,-0.00041716,0 .00004221,-0.00001522,-0.00013641,0.00018628,-0.00013105,-0.00095613,0 .00022250,-0.00054810,0.15698261,-0.03347960,-0.29238559,0.00113786,0. 00012368,0.00064951,0.02366809,-0.00233565,-0.02720374,-0.17862709,0.0 3373723,0.31324343,0.00142441,-0.00252599,-0.00000069,-0.01455759,0.00 410520,-0.00000122,-0.33356855,-0.00138802,-0.00001410,-0.01197958,-0. 00281282,-0.00000094,0.00060747,0.00347985,-0.00000057,0.00069268,-0.0 0013400,0.00000019,-0.00092500,-0.00061663,0.00000014,0.00244414,0.000 72331,-0.00000033,-0.00023964,0.00026239,-0.00000022,0.00002822,-0.000 85792,0.00011781,0.00002735,-0.00085525,-0.00011662,0.35597946,-0.0007 3776,-0.00473981,0.00000055,-0.02852315,0.00366815,-0.00000235,-0.0012 5143,-0.05992556,0.00000243,0.02844626,0.00586224,0.00000087,0.0020209 7,-0.00487940,0.00000081,-0.00021284,-0.00110842,-0.00000013,-0.001699 32,-0.00053280,0.00000032,0.00114343,0.00311509,-0.00000179,-0.0005238 5,0.00046826,-0.00000042,-0.00010570,-0.00044098,0.00042022,-0.0001073 8,-0.00043922,-0.00041804,0.00052662,0.05764338,-0.00000057,0.00000056 ,0.00664192,-0.00000133,0.00000754,0.00350763,-0.00001442,-0.00000376, -0.03419633,-0.00000343,0.00000101,0.00207095,0.00000060,0.00000143,0. 00667371,0.00000004,-0.00000089,-0.00044076,0.00000026,-0.00000040,-0. 00009930,0.00000503,-0.00000050,-0.00368181,-0.00000004,-0.00000005,0. 00004661,-0.00042008,0.00092669,-0.00032059,0.00041757,-0.00092890,-0. 00032068,0.00001626,-0.00000266,0.02450972,-0.00089102,0.00122639,-0.0 0000012,-0.00158541,0.00226417,-0.00000051,0.01192096,0.01608076,-0.00 000053,-0.12789652,-0.12043291,-0.00000171,-0.01059190,-0.02988102,0.0 0000063,-0.00548135,0.00188700,-0.00000110,0.00033692,-0.00035079,0.00 000025,0.00057847,0.00109508,-0.00000008,-0.00016455,0.00002261,-0.000 00007,0.00001420,-0.00002948,0.00002265,0.00001428,-0.00002895,-0.0000 2250,0.00093514,-0.00055805,0.00000033,0.13232843,0.00088652,0.0000922 3,-0.00000017,0.00440231,-0.00123266,0.00000003,-0.01603936,-0.0198085 1,0.00000057,-0.12048141,-0.27182051,0.00000523,0.00192356,0.00351893, 0.00000018,0.00026772,0.00152450,0.00000046,-0.00026564,0.00007462,-0. 00000005,-0.00077448,-0.00176748,0.00000038,0.00024635,0.00001995,-0.0 0000005,0.00000836,0.00004337,-0.00010235,0.00000830,0.00004242,0.0001 0200,0.00025780,0.00100880,-0.00000002,0.12982180,0.28741773,-0.000000 74,0.00000088,-0.00079045,-0.00000044,0.00000206,0.00681816,0.00000204 ,0.00000129,0.00016933,-0.00000171,0.00000537,-0.02972137,-0.00000217, -0.00000341,0.00037914,-0.00000086,0.00000130,0.00644242,0.00000035,-0 .00000046,-0.00053198,0.00000124,-0.00000085,0.00059794,-0.00000001,-0 .00000010,-0.00005153,-0.00004102,-0.00018442,0.00001910,0.00004050,0. 00018466,0.00001905,0.00000022,-0.00000014,-0.00382895,0.00000215,-0.0 0000570,0.02356771,-0.00144941,-0.00300326,-0.00000028,-0.00066052,-0. 00115700,0.00000012,-0.00573527,-0.00161447,-0.00000112,-0.01055459,0. 02944152,-0.00000349,-0.13276514,0.12189993,-0.00001863,0.01181793,-0. 01496406,0.00000165,0.00082998,-0.00053071,0.00000040,0.00029920,0.000 34356,-0.00000015,-0.00014059,-0.00029171,-0.00000003,-0.00002211,-0.0 0007876,0.00003982,-0.00002216,-0.00007836,-0.00003953,-0.00076053,0.0 0156755,-0.00000018,0.00108525,-0.00040331,0.00000060,0.13720015,-0.00 406821,-0.00187463,0.00000082,-0.00101417,0.00009864,0.00000012,-0.000 34311,0.00155437,0.00000032,-0.00188376,0.00399713,-0.00000042,0.12174 413,-0.26620660,0.00002864,0.01615937,-0.01950825,0.00000276,0.0011022 1,-0.00154041,0.00000069,0.00017670,-0.00007586,0.00000016,-0.00034571 ,-0.00025336,-0.00000030,0.00004896,0.00001174,-0.00001543,0.00004878, 0.00001160,0.00001522,-0.00014927,0.00010312,0.00000004,0.00038014,0.0 0081336,-0.00000023,-0.13165321,0.28174412,-0.00000087,0.00000193,0.00 775518,-0.00000031,-0.00000011,-0.00039582,-0.00000037,-0.00000114,0.0 0661657,-0.00000262,0.00000299,0.00227709,-0.00001741,0.00002898,-0.03 558124,-0.00000085,0.,0.00237352,0.00000058,0.00000051,0.00009189,0.00 000089,0.00000055,-0.00070170,0.00000044,-0.00000060,-0.00020009,-0.00 004652,0.00018585,-0.00007931,0.00004589,-0.00018660,-0.00007912,-0.00 000002,0.00000032,0.00028697,0.00000051,-0.00000049,-0.00373116,0.0000 2060,-0.00003179,0.02546714,-0.01431128,-0.00375691,0.00000039,0.00093 090,0.00232839,-0.00000076,0.00070625,0.00043177,0.00000007,0.00116269 ,-0.00296055,0.00000041,-0.01050685,0.00179226,-0.00000067,-0.34246557 ,-0.00404348,-0.00000616,0.00151932,-0.00038113,0.00000040,-0.00037512 ,0.00032398,-0.00000060,-0.00022497,0.00003304,-0.00000013,-0.00014992 ,0.00008664,0.00008703,-0.00015005,0.00008616,-0.00008665,-0.00010797, 0.00001465,-0.00000003,-0.00060290,0.00014149,-0.00000015,0.00087781,- 0.00020284,0.00000005,0.36369765,0.02969666,0.00560261,-0.00000052,0.0 0040281,-0.00410455,0.00000148,0.00016385,-0.00146676,0.00000037,-0.00 179394,-0.00462126,0.00000086,-0.02869392,0.00497149,-0.00000125,-0.00 572506,-0.06018787,0.00000278,-0.00129461,0.00270148,-0.00000152,0.001 30782,-0.00068170,0.00000172,0.00020010,0.00012273,0.00000022,0.000310 22,-0.00014287,-0.00005250,0.00030924,-0.00014205,0.00005156,-0.000015 26,0.00019715,-0.00000008,-0.00149674,0.00007322,-0.00000025,0.0005223 1,0.00112503,-0.00000038,0.00610652,0.05655334,-0.00000184,-0.00000206 ,0.00459488,-0.00000293,0.00000188,0.00590100,-0.00000036,0.00000131,- 0.00035952,0.00000165,0.00000060,0.00660419,0.00000021,-0.00000314,0.0 0117400,-0.00000545,0.00000708,-0.03308969,0.00000037,-0.00000159,-0.0 0358120,0.00000022,-0.00000126,-0.00047187,0.00000032,0.00000020,-0.00 051129,-0.00014401,-0.00008416,0.00004903,0.00014459,0.00008418,0.0000 4936,0.00000008,0.00000003,-0.00084908,0.00000010,0.,0.00064257,0.0000 0024,-0.00000059,-0.00409993,0.00000681,-0.00000249,0.02394755||-0.000 04388,0.00000759,-0.00000122,-0.00002397,-0.00010815,0.00000035,0.0000 1802,0.00017229,0.00000082,0.00017226,-0.00009120,0.00000003,-0.000218 41,-0.00014383,0.00000015,0.00016837,0.00022630,-0.00000005,-0.0000754 1,-0.00000164,-0.00000042,-0.00003448,0.00007826,-0.00000041,0.0000793 3,-0.00006280,0.00000151,0.00000361,-0.00000359,0.00000614,0.00000389, -0.00000360,-0.00000671,0.00000445,-0.00004142,-0.00000008,-0.00001324 ,0.00000409,-0.00000010,0.00000672,0.00000615,0.00000002,-0.00004725,- 0.00003845,-0.00000002|||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 1 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:40:57 2010.