Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2957464.cx1/Gau-5227.inp -scrdir=/tmp/pbs.2957464.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 25-Sep-2009 ****************************************** %chk=/work/csy07/small/3_sortmodes %mem=1200MB %nprocshared=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p oniom(b3lyp/6-31g(d):amber) freq=sortmodes geom=check guess=read po p=full ---------------------------------------------------------------------- 1/10=4,18=1000020,29=2,30=1,38=1,52=2,56=2,64=3/1,3; 2/9=110,12=2,40=1/2; 1/10=4,18=1000020,30=1,38=1,52=2,53=3172,64=3/20; 3/5=30,11=9,14=-4,16=1,25=1,30=1,41=10300000,43=2,71=2,116=-2/1; 4/20=11,22=2,24=3/2; 7/7=1,25=1,33=-1,44=-1,91=3/16; 1/10=4,18=1000020,30=1,52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 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=3,18=1,28=1/1; 7/7=1,10=1,25=1,33=-1,91=3/1,2,3,16; 1/10=4,18=1000020,30=1,52=2,53=1022,64=3/20; 3/5=30,11=9,14=-4,16=1,25=1,30=1,41=10300000,43=2,71=2,116=-2/1; 4/20=11,22=2,24=3/2; 7/7=1,25=1,33=-1,44=-1,91=3/16; 1/10=4,18=1000020,30=1,52=2,53=3016,64=3/20; 7/8=1,9=1,25=1,44=-1,91=3/16; 1/10=4,18=1000020,30=1,52=2,64=3/3; 99//99; Leave Link 1 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ----------------------------- charges assigned, ready to go ----------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/small/3_sortmodes.chk Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C,0,-0.0086388926,0.8737739602,1.361811087 H,0,0.1190093858,-0.2055616256,1.2686970303 H,0,-1.0396265552,1.0554581196,1.6676845066 C,0,0.2061250737,1.513529114,-0.0251793156 H,0,-0.018837704,2.5793987542,0.0286827752 H,0,-0.524430169,1.0653000455,-0.6998041463 C,0,1.6020396352,1.3225488282,-0.6598014794 H,0,1.9156724192,0.284663101,-0.5391859167 H,0,1.50053682,1.5178595789,-1.7282548421 C,0,2.6988484508,2.2593732138,-0.1138098383 H,0,2.9288017901,1.9763659574,0.9069606199 H,0,2.3371412769,3.2883744639,-0.1291130146 C,0,3.9987974724,2.173961309,-0.9295595854 H,0,3.7741408606,2.4404136758,-1.9632478858 H,0,4.3582358494,1.1438891712,-0.9202755425 C,0,5.1293457937,3.1022229253,-0.4345831149 H,0,5.9456029585,3.0192635896,-1.1533701852 H,0,4.7890301334,4.1387838734,-0.4494318429 C,0,5.6996382878,2.7518052861,0.9560731455 H,0,5.526607998,1.6921047035,1.1493798695 H,0,6.777782866,2.9176693028,0.9464180684 C,0,5.1003160579,3.6012836651,2.0924628876 H,0,5.4901079243,4.6180298952,2.0284864913 H,0,4.0268323061,3.665648326,1.9427387909 C,0,5.4174898259,3.0248724331,3.4923201263 H,0,5.6557828874,1.9640870322,3.407418365 H,0,6.2991061921,3.5271137415,3.8923888002 C,0,4.2531786515,3.1659833818,4.4921050342 H,0,4.5413549123,2.7020447237,5.4361183215 H,0,4.0770121158,4.2261799889,4.6790377431 C,0,2.9686240911,2.5127613375,3.9941990601 C,0,2.9417996664,1.1367961405,3.7445257515 C,0,1.8998209879,3.3081226961,3.5681418712 C,0,1.9165777168,0.5805091007,2.9784161233 H,0,3.7536969073,0.5013204275,4.0894083124 C,0,0.8746088193,2.7525639349,2.801885975 H,0,1.8942786007,4.3764989859,3.7690150621 C,0,0.9115324038,1.3990935794,2.4534041257 H,0,1.9472694473,-0.4790682492,2.7376040797 H,0,0.0841116006,3.3951397046,2.4224645177 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Recovering MM parameters from chk file. Leave Link 101 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5213 calculate D2E/DX2 analytically ! ! R2 R(28,31) 1.5247 calculate D2E/DX2 analytically ! ! R3 R(31,32) 1.3987 calculate D2E/DX2 analytically ! ! R4 R(31,33) 1.3987 calculate D2E/DX2 analytically ! ! R5 R(32,34) 1.3955 calculate D2E/DX2 analytically ! ! R6 R(32,35) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(33,36) 1.3953 calculate D2E/DX2 analytically ! ! R8 R(33,37) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(33,40) 2.1487 calculate D2E/DX2 analytically ! ! R10 R(34,38) 1.3985 calculate D2E/DX2 analytically ! ! R11 R(34,39) 1.087 calculate D2E/DX2 analytically ! ! R12 R(36,38) 1.3981 calculate D2E/DX2 analytically ! ! R13 R(36,40) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(28,31,32) 119.7303 calculate D2E/DX2 analytically ! ! A2 A(28,31,33) 119.9753 calculate D2E/DX2 analytically ! ! A3 A(32,31,33) 119.3644 calculate D2E/DX2 analytically ! ! A4 A(31,32,34) 120.2805 calculate D2E/DX2 analytically ! ! A5 A(31,32,35) 120.2699 calculate D2E/DX2 analytically ! ! A6 A(34,32,35) 119.3264 calculate D2E/DX2 analytically ! ! A7 A(31,33,36) 120.1534 calculate D2E/DX2 analytically ! ! A8 A(31,33,37) 120.4271 calculate D2E/DX2 analytically ! ! A9 A(36,33,37) 119.277 calculate D2E/DX2 analytically ! ! A10 A(32,34,38) 120.0482 calculate D2E/DX2 analytically ! ! A11 A(32,34,39) 119.3032 calculate D2E/DX2 analytically ! ! A12 A(38,34,39) 120.5087 calculate D2E/DX2 analytically ! ! A13 A(33,36,38) 120.1942 calculate D2E/DX2 analytically ! ! A14 A(33,36,40) 119.3813 calculate D2E/DX2 analytically ! ! A15 A(38,36,40) 120.2942 calculate D2E/DX2 analytically ! ! A16 A(1,38,34) 120.1288 calculate D2E/DX2 analytically ! ! A17 A(1,38,36) 119.8131 calculate D2E/DX2 analytically ! ! A18 A(34,38,36) 119.4753 calculate D2E/DX2 analytically ! ! D1 D(28,31,32,34) -163.4819 calculate D2E/DX2 analytically ! ! D2 D(28,31,32,35) 12.4559 calculate D2E/DX2 analytically ! ! D3 D(33,31,32,34) 5.4823 calculate D2E/DX2 analytically ! ! D4 D(33,31,32,35) -178.5799 calculate D2E/DX2 analytically ! ! D5 D(28,31,33,36) 163.4491 calculate D2E/DX2 analytically ! ! D6 D(28,31,33,37) -12.1804 calculate D2E/DX2 analytically ! ! D7 D(32,31,33,36) -5.4876 calculate D2E/DX2 analytically ! ! D8 D(32,31,33,37) 178.8829 calculate D2E/DX2 analytically ! ! D9 D(31,32,34,38) 0.158 calculate D2E/DX2 analytically ! ! D10 D(31,32,34,39) 175.8814 calculate D2E/DX2 analytically ! ! D11 D(35,32,34,38) -175.818 calculate D2E/DX2 analytically ! ! D12 D(35,32,34,39) -0.0946 calculate D2E/DX2 analytically ! ! D13 D(31,33,36,38) -0.1421 calculate D2E/DX2 analytically ! ! D14 D(31,33,36,40) -176.0047 calculate D2E/DX2 analytically ! ! D15 D(37,33,36,38) 175.5376 calculate D2E/DX2 analytically ! ! D16 D(37,33,36,40) -0.3251 calculate D2E/DX2 analytically ! ! D17 D(32,34,38,1) 165.4378 calculate D2E/DX2 analytically ! ! D18 D(32,34,38,36) -5.7948 calculate D2E/DX2 analytically ! ! D19 D(39,34,38,1) -10.2335 calculate D2E/DX2 analytically ! ! D20 D(39,34,38,36) 178.534 calculate D2E/DX2 analytically ! ! D21 D(33,36,38,1) -165.4696 calculate D2E/DX2 analytically ! ! D22 D(33,36,38,34) 5.791 calculate D2E/DX2 analytically ! ! D23 D(40,36,38,1) 10.355 calculate D2E/DX2 analytically ! ! D24 D(40,36,38,34) -178.3844 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Leave Link 103 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.008639 0.873774 1.361811 2 1 20001034 0.119009 -0.205562 1.268697 3 1 20001034 -1.039627 1.055458 1.667685 4 6 20001001 0.206125 1.513529 -0.025179 5 1 20001034 -0.018838 2.579399 0.028683 6 1 20001034 -0.524430 1.065300 -0.699804 7 6 20001001 1.602040 1.322549 -0.659801 8 1 20001034 1.915672 0.284663 -0.539186 9 1 20001034 1.500537 1.517860 -1.728255 10 6 20001001 2.698848 2.259373 -0.113810 11 1 20001034 2.928802 1.976366 0.906961 12 1 20001034 2.337141 3.288374 -0.129113 13 6 20001001 3.998797 2.173961 -0.929560 14 1 20001034 3.774141 2.440414 -1.963248 15 1 20001034 4.358236 1.143889 -0.920276 16 6 20001001 5.129346 3.102223 -0.434583 17 1 20001034 5.945603 3.019264 -1.153370 18 1 20001034 4.789030 4.138784 -0.449432 19 6 20001001 5.699638 2.751805 0.956073 20 1 20001034 5.526608 1.692105 1.149380 21 1 20001034 6.777783 2.917669 0.946418 22 6 20001001 5.100316 3.601284 2.092463 23 1 20001034 5.490108 4.618030 2.028486 24 1 20001034 4.026832 3.665648 1.942739 25 6 20001001 5.417490 3.024872 3.492320 26 1 20001034 5.655783 1.964087 3.407418 27 1 20001034 6.299106 3.527114 3.892389 28 6 20001001 4.253179 3.165983 4.492105 29 1 20001034 4.541355 2.702045 5.436118 30 1 20001034 4.077012 4.226180 4.679038 31 6 20001003 2.968624 2.512761 3.994199 32 6 20001003 2.941800 1.136796 3.744526 33 6 20001003 1.899821 3.308123 3.568142 34 6 20001003 1.916578 0.580509 2.978416 35 1 20001033 3.753697 0.501320 4.089408 36 6 20001003 0.874609 2.752564 2.801886 37 1 20001033 1.894279 4.376499 3.769015 38 6 20001003 0.911532 1.399094 2.453404 39 1 20001033 1.947269 -0.479068 2.737604 40 1 20001033 0.084112 3.395140 2.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090643 1.758351 0.000000 4 C 1.542450 2.153364 2.151166 0.000000 5 H 2.164830 3.051662 2.459823 1.090682 0.000000 6 H 2.133771 2.429836 2.422917 1.090752 1.754654 7 C 2.623471 2.872909 3.530854 1.545250 2.163545 8 H 2.768360 2.595527 3.768049 2.167226 3.054606 9 H 3.498709 3.722972 4.265987 2.139156 2.553859 10 C 3.380507 3.826591 4.312694 2.603422 2.740171 11 H 3.170356 3.575835 4.144297 2.914802 3.134262 12 H 3.681825 4.368246 4.429103 2.775267 2.465397 13 C 4.795875 5.054426 5.777754 3.954547 4.150181 14 H 5.274448 5.550373 6.186609 4.164848 4.286466 15 H 4.934620 4.958191 5.986842 4.263550 4.703189 16 C 5.881488 6.240679 6.831178 5.189380 5.195359 17 H 6.810452 7.086261 7.785134 6.040005 6.096334 18 H 6.079352 6.605634 6.925483 5.298582 5.076994 19 C 6.022961 6.323541 6.985820 5.716194 5.795752 20 H 5.599442 5.732146 6.617356 5.451515 5.726711 21 H 7.099689 7.361909 8.068454 6.789867 6.866638 22 C 5.837344 6.323296 6.660372 5.726800 5.613303 23 H 6.685815 7.258995 7.447115 6.463431 6.205136 24 H 4.941363 5.541812 5.705940 4.806467 4.605540 25 C 6.213627 6.591972 6.993014 6.466474 6.461338 26 H 6.120373 6.319602 6.977162 6.456353 6.632932 27 H 7.296005 7.681811 8.057009 7.518396 7.466110 28 C 5.763337 6.232899 6.359674 6.286104 6.206154 29 H 6.375343 6.736373 6.932510 7.073370 7.074656 30 H 6.239805 6.851025 6.730655 6.668725 6.411995 31 C 4.298819 4.789357 4.858238 4.978481 4.965349 32 C 3.801526 3.987455 4.491285 4.672956 4.965276 33 C 3.799496 4.561218 4.162522 4.359028 4.091462 34 C 2.530983 2.602364 3.268446 3.580190 4.054913 35 H 4.661939 4.654788 5.398867 5.526270 5.919453 36 C 2.526617 3.416446 2.798371 3.158224 2.918714 37 H 4.656695 5.513479 4.904355 5.044043 4.569428 38 C 1.521266 2.146286 2.131305 2.579549 2.852715 39 H 2.747465 2.361150 3.524351 3.825572 4.534099 40 H 2.736946 3.781197 2.703071 3.089710 2.531052 6 7 8 9 10 6 H 0.000000 7 C 2.142347 0.000000 8 H 2.566962 1.090926 0.000000 9 H 2.315818 1.090890 1.762667 0.000000 10 C 3.486936 1.542315 2.166516 2.142948 0.000000 11 H 3.916190 2.154650 2.445328 3.032248 1.083948 12 H 3.668288 2.164827 3.060732 2.528218 1.090830 13 C 4.662779 2.557757 2.839234 2.703644 1.537078 14 H 4.686677 2.768866 3.182628 2.464874 2.146963 15 H 4.888273 2.774236 2.617177 2.993180 2.155982 16 C 6.015362 3.957253 4.275194 4.165579 2.592414 17 H 6.773849 4.689242 4.908727 4.726872 3.492783 18 H 6.143440 4.258209 4.808169 4.395318 2.830845 19 C 6.657722 4.630782 4.758255 5.134266 3.223644 20 H 6.358257 4.337274 4.227411 4.951807 3.148597 21 H 7.711267 5.649130 5.725370 6.079693 4.265577 22 C 6.772425 5.000553 5.297877 5.647739 3.526388 23 H 7.499342 5.762305 6.176374 6.296097 4.236015 24 H 5.870165 4.259454 4.695531 4.946854 2.823215 25 C 7.531284 5.890304 6.002042 6.698359 4.580521 26 H 7.474766 5.778121 5.690745 6.621203 4.607570 27 H 8.585419 6.902534 7.026153 7.658656 5.533412 28 C 7.361680 6.080208 6.251386 6.999016 4.944930 29 H 8.123463 6.906723 6.960043 7.872554 5.864511 30 H 7.752185 6.561994 6.887438 7.417993 5.360882 31 C 6.027457 4.994385 5.159914 5.990959 4.124648 32 C 5.636659 4.607338 4.486564 5.672193 4.025662 33 C 5.396537 4.680457 5.100167 5.605023 3.910894 34 C 4.441041 3.726417 3.530021 4.817102 3.604496 35 H 6.446472 5.278166 4.984893 6.321019 4.676590 36 C 4.131102 3.815413 4.282185 4.736925 3.474532 37 H 6.065026 5.387618 5.941732 6.208609 4.495095 38 C 3.480823 3.189782 3.347514 4.224607 3.244251 39 H 4.506678 3.861007 3.364764 4.912350 4.024238 40 H 3.942973 4.012493 4.669160 4.770630 3.815692 11 12 13 14 15 11 H 0.000000 12 H 1.773380 0.000000 13 C 2.134652 2.154932 0.000000 14 H 3.027876 2.479527 1.090862 0.000000 15 H 2.464770 3.051160 1.091023 1.763501 0.000000 16 C 2.812417 2.815026 1.544283 2.147414 2.159995 17 H 3.799169 3.760654 2.134169 2.388769 2.468015 18 H 3.158528 2.614873 2.171524 2.491205 3.062135 19 C 2.877717 3.573783 2.604299 3.510974 2.811661 20 H 2.624532 3.788841 2.624572 3.649597 2.439079 21 H 3.962608 4.584047 3.434407 4.209013 3.533419 22 C 2.959940 3.559276 3.518979 4.422120 3.958038 23 H 3.846622 4.045296 4.116736 4.860092 4.695315 24 H 2.265432 2.699993 3.236667 4.101437 3.829615 25 C 3.738585 4.761592 4.721203 5.727601 4.912343 26 H 3.699847 5.027343 4.647475 5.710650 4.591872 27 H 4.761990 5.650366 5.511227 6.468759 5.710383 28 C 4.002802 5.004182 5.517542 6.513640 5.778734 29 H 4.862120 6.014494 6.410546 7.443634 6.547146 30 H 4.539671 5.198552 5.972779 6.884813 6.397805 31 C 3.133743 4.242882 5.041770 6.012093 5.287428 32 C 2.959193 4.472134 4.903063 5.913619 4.875112 33 C 3.148692 3.723081 5.091301 5.904428 5.556402 34 C 2.695170 4.143205 4.706060 5.597306 4.634532 35 H 3.603357 5.250735 5.296021 6.355718 5.086776 36 C 2.900506 3.319164 4.900920 5.586701 5.345837 37 H 3.875852 4.071308 5.599712 6.335704 6.205667 38 C 2.606551 3.503018 4.645005 5.365230 4.829763 39 H 3.216181 4.750125 4.969449 5.827422 4.671920 40 H 3.521638 3.405597 5.296424 5.810533 5.874536 16 17 18 19 20 16 C 0.000000 17 H 1.090785 0.000000 18 H 1.091098 1.756848 0.000000 19 C 1.543357 2.140510 2.174479 0.000000 20 H 2.157589 2.690644 3.014375 1.090996 0.000000 21 H 2.158372 2.260963 2.719312 1.090871 1.763134 22 C 2.576017 3.404216 2.616684 1.540189 2.171657 23 H 2.914538 3.589950 2.619402 2.162584 3.055356 24 H 2.680419 3.699376 2.554855 2.146369 2.602618 25 C 3.938220 4.675615 4.144052 2.566461 2.697693 26 H 4.041468 4.690222 4.511747 2.575173 2.278025 27 H 4.502395 5.083558 4.637443 3.095548 3.389411 28 C 5.004397 5.895525 5.064806 3.842826 3.868818 29 H 5.913629 6.744917 6.063437 4.627624 4.512962 30 H 5.340394 6.242216 5.178398 4.320551 4.580540 31 C 4.962892 5.967949 5.069880 4.092162 3.912768 32 C 5.110109 6.046148 5.478455 4.241391 3.704644 33 C 5.147235 6.224505 5.017811 4.644459 4.649248 34 C 5.322545 6.265160 5.715107 4.807904 4.196825 35 H 5.396629 6.215402 5.907971 4.320782 3.633861 36 C 5.357218 6.436627 5.274028 5.166037 5.049401 37 H 5.455243 6.518067 5.121659 5.003302 5.221329 38 C 5.388049 6.401222 5.564831 5.195939 4.804712 39 H 5.745783 6.585186 6.289464 5.262382 4.477512 40 H 5.805421 6.876406 5.562109 5.839377 5.843102 21 22 23 24 25 21 H 0.000000 22 C 2.143512 0.000000 23 H 2.391695 1.090781 0.000000 24 H 3.019910 1.085784 1.748016 0.000000 25 C 2.888513 1.546754 2.164771 2.178468 0.000000 26 H 2.867878 2.172111 2.995382 2.773820 1.090531 27 H 3.046194 2.163870 2.306232 2.997258 1.090664 28 C 4.359723 2.581746 3.115742 2.607713 1.541137 29 H 5.020509 3.507292 4.022821 3.660187 2.156428 30 H 4.789448 2.850968 3.029160 2.793572 2.155996 31 C 4.895162 3.057056 3.828062 2.580202 2.551683 32 C 5.071063 3.669088 4.643022 3.289198 3.123697 33 C 5.551613 3.536487 4.120262 2.700729 3.529869 34 C 5.763909 4.477296 5.474857 3.878645 4.300627 35 H 4.986204 3.925678 4.920347 3.833505 3.081077 36 C 6.190112 4.368090 5.037950 3.392399 4.603110 37 H 5.826135 3.700062 4.002220 2.896270 3.783711 38 C 6.244195 4.746138 5.612972 3.886276 4.901648 39 H 6.170902 5.196843 6.247797 4.704792 4.988950 40 H 6.871094 5.031273 5.556570 3.981000 5.452212 26 27 28 29 30 26 H 0.000000 27 H 1.758441 0.000000 28 C 2.142055 2.162382 0.000000 29 H 2.429435 2.480631 1.090617 0.000000 30 H 3.037531 2.458701 1.090869 1.764022 0.000000 31 C 2.804671 3.483014 1.524693 2.142065 2.152517 32 C 2.857229 4.123953 2.529069 2.805364 3.421449 33 C 3.992432 4.416651 2.532233 3.291560 2.610954 34 C 4.009986 5.359513 3.799426 4.175005 4.566236 35 H 2.494540 3.958958 2.740817 2.697632 3.785073 36 C 4.883440 5.586976 3.800328 4.515170 3.993824 37 H 4.483235 4.487670 2.748202 3.548245 2.369612 38 C 4.872091 5.968676 4.294741 4.875436 4.792298 39 H 4.491184 6.026733 4.656382 4.912305 5.517638 40 H 5.836229 6.387821 4.660155 5.424897 4.661116 31 32 33 34 35 31 C 0.000000 32 C 1.398691 0.000000 33 C 1.398737 2.414848 0.000000 34 C 2.423265 1.395514 2.790687 0.000000 35 H 2.161319 1.087175 3.403926 2.148390 0.000000 36 C 2.421573 2.787930 1.395297 2.415509 3.874914 37 H 2.162971 3.404934 1.087110 3.877510 4.310116 38 C 2.801059 2.420285 2.421517 1.398511 3.400060 39 H 3.401947 2.148022 3.877481 1.087031 2.460024 40 H 3.401375 3.874835 2.148709 3.404285 4.961728 36 37 38 39 40 36 C 0.000000 37 H 2.147610 0.000000 38 C 1.398100 3.400230 0.000000 39 H 3.405610 4.964187 2.163565 0.000000 40 H 1.087083 2.460278 2.160968 4.310471 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 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 20001001 3.144120 -0.787124 0.241897 2 1 20001034 3.443411 -0.710831 1.288096 3 1 20001034 3.859097 -1.443780 -0.255208 4 6 20001001 3.243429 0.612383 -0.398939 5 1 20001034 3.047187 0.535630 -1.469073 6 1 20001034 4.276738 0.942681 -0.285297 7 6 20001001 2.336878 1.708782 0.204277 8 1 20001034 2.383030 1.658204 1.293053 9 1 20001034 2.747317 2.671942 -0.102162 10 6 20001001 0.864479 1.659698 -0.252195 11 1 20001034 0.391093 0.783766 0.176282 12 1 20001034 0.824405 1.594331 -1.340327 13 6 20001001 0.070294 2.893989 0.204322 14 1 20001034 0.549589 3.782982 -0.207923 15 1 20001034 0.114899 2.964037 1.292179 16 6 20001001 -1.409597 2.904267 -0.236845 17 1 20001034 -1.822532 3.869223 0.060070 18 1 20001034 -1.470933 2.846823 -1.324702 19 6 20001001 -2.288617 1.808223 0.401874 20 1 20001034 -1.841333 1.508415 1.350729 21 1 20001034 -3.273526 2.226282 0.614433 22 6 20001001 -2.482307 0.577468 -0.503613 23 1 20001034 -3.149075 0.835580 -1.327387 24 1 20001034 -1.523217 0.321131 -0.943346 25 6 20001001 -3.067569 -0.633103 0.260871 26 1 20001034 -2.873252 -0.522357 1.328220 27 1 20001034 -4.149665 -0.649929 0.125470 28 6 20001001 -2.477157 -1.984673 -0.186092 29 1 20001034 -2.909799 -2.777460 0.425263 30 1 20001034 -2.762216 -2.166967 -1.223158 31 6 20001003 -0.958913 -2.034782 -0.055273 32 6 20001003 -0.365832 -1.886490 1.202742 33 6 20001003 -0.157073 -1.994335 -1.200647 34 6 20001003 0.992902 -1.586536 1.309172 35 1 20001033 -0.971817 -1.938566 2.103864 36 6 20001003 1.201453 -1.694203 -1.094908 37 1 20001033 -0.597373 -2.125769 -2.185873 38 6 20001003 1.767812 -1.429451 0.155624 39 1 20001033 1.423037 -1.408273 2.291436 40 1 20001033 1.799125 -1.601787 -1.998234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143984 0.4977480 0.3159618 Leave Link 202 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5438014522 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 15:09:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy, first and second derivatives. Energy per function type: Direct non-bonded 1516.571097852 Non-bonded pair -1516.559252391 Harmonic stretch I 0.001613958 Harmonic bend I 0.005548731 Amber torsion 0.013440385 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003138603 Vanderwaals 0.008706858 Stretching 0.001613958 Bending 0.005548731 Torsion 0.013440385 Out-of-plane 0.000286273 Energy= 0.032734808342 NIter= 0. Dipole moment= -0.043767 0.184386 -0.044877 Leave Link 402 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.37666002D-02 1.84386359D-01-4.48766215D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012709013 RMS 0.002812796 Leave Link 716 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0143711142 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 15:09:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/small/3_sortmodes.chk Guess basis will be translated and rotated to current coordinates. 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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 15:09:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.243130146336 DIIS: error= 5.36D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.243130146336 IErMin= 1 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.24D-07 OVMax= 6.04D-07 Cycle 2 Pass 1 IDiag 1: E= -232.243130146336 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.243130146336 IErMin= 1 ErrMin= 5.36D-08 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 7.06D-13 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D+00 0.338D+00 Coeff: 0.662D+00 0.338D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.45D-07 DE= 1.14D-13 OVMax= 3.95D-07 SCF Done: E(RB3LYP) = -232.243130146 A.U. after 2 cycles Convg = 0.8706D-08 -V/T = 2.0103 KE= 2.298761071148D+02 PE=-9.433196890376D+02 EE= 2.781860806623D+02 Leave Link 502 at Fri Sep 25 15:09:54 2009, MaxMem= 157286400 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10111349D+02 Leave Link 801 at Fri Sep 25 15:09:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Leave Link 1101 at Fri Sep 25 15:09:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 25 15:09:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286273. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Fri Sep 25 15:10:48 2009, MaxMem= 157286400 cpu: 53.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1000000000000000000000000001001111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=T SortEE=F KeepMc=T. MDV= 157285996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=14624048. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 4.36D-15 2.56D-09 XBig12= 8.62D+01 5.70D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.36D-15 2.56D-09 XBig12= 1.14D+01 8.54D-01. 36 vectors produced by pass 2 Test12= 4.36D-15 2.56D-09 XBig12= 9.26D-02 8.57D-02. 36 vectors produced by pass 3 Test12= 4.36D-15 2.56D-09 XBig12= 1.38D-04 2.41D-03. 36 vectors produced by pass 4 Test12= 4.36D-15 2.56D-09 XBig12= 6.62D-08 5.43D-05. 22 vectors produced by pass 5 Test12= 4.36D-15 2.56D-09 XBig12= 3.01D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 4.36D-15 2.56D-09 XBig12= 2.22D-14 4.06D-08. Inverted reduced A of dimension 205 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Fri Sep 25 15:11:43 2009, MaxMem= 157286400 cpu: 54.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18928 -10.18919 -10.18795 -10.18783 -10.18739 Alpha occ. eigenvalues -- -10.18730 -0.84630 -0.74028 -0.73867 -0.59713 Alpha occ. eigenvalues -- -0.59631 -0.51703 -0.45838 -0.43794 -0.41687 Alpha occ. eigenvalues -- -0.41624 -0.36474 -0.33995 -0.33431 -0.24665 Alpha occ. eigenvalues -- -0.24434 Alpha virt. eigenvalues -- -0.00027 0.00344 0.09077 0.13686 0.14421 Alpha virt. eigenvalues -- 0.16002 0.17835 0.18319 0.19219 0.30029 Alpha virt. eigenvalues -- 0.30246 0.31847 0.32217 0.47518 0.52700 Alpha virt. eigenvalues -- 0.54451 0.55307 0.56101 0.59383 0.59971 Alpha virt. eigenvalues -- 0.60130 0.60188 0.60271 0.62652 0.63464 Alpha virt. eigenvalues -- 0.66634 0.66771 0.73639 0.83295 0.83989 Alpha virt. eigenvalues -- 0.84035 0.86238 0.86297 0.93545 0.93662 Alpha virt. eigenvalues -- 0.94531 0.95530 1.07271 1.08478 1.09901 Alpha virt. eigenvalues -- 1.12696 1.20053 1.27464 1.28722 1.41271 Alpha virt. eigenvalues -- 1.43499 1.49220 1.51538 1.55101 1.57681 Alpha virt. eigenvalues -- 1.75695 1.79017 1.80553 1.85400 1.95817 Alpha virt. eigenvalues -- 1.97386 2.05758 2.06558 2.14732 2.15064 Alpha virt. eigenvalues -- 2.15585 2.16590 2.30737 2.32111 2.33528 Alpha virt. eigenvalues -- 2.53110 2.54487 2.64241 2.69464 2.71342 Alpha virt. eigenvalues -- 2.72092 2.72168 2.73769 3.01487 3.38192 Alpha virt. eigenvalues -- 4.08358 4.11743 4.11849 4.32671 4.33112 Alpha virt. eigenvalues -- 4.65355 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18928 -10.18919 -10.18795 -10.18783 -10.18739 1 1 H 1S -0.00002 -0.00042 0.00002 0.00003 -0.00004 2 2S 0.00052 0.00114 0.00008 -0.00003 -0.00031 3 2 H 1S -0.00040 0.00009 -0.00001 0.00003 0.00004 4 2S 0.00126 0.00018 -0.00008 0.00003 0.00032 5 3 C 1S 0.95480 -0.13619 -0.01957 -0.18998 -0.05978 6 2S 0.04751 -0.00702 -0.00100 -0.00996 -0.00327 7 2PX 0.00014 -0.00007 0.00000 -0.00028 -0.00008 8 2PY 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 9 2PZ 0.00001 -0.00001 -0.00029 0.00006 -0.00023 10 3S -0.01533 0.00484 -0.00005 0.00744 0.00542 11 3PX -0.00297 0.00188 -0.00037 0.00212 0.00217 12 3PY -0.00052 0.00022 0.00005 0.00031 0.00036 13 3PZ -0.00025 0.00016 0.00147 -0.00027 0.00158 14 4XX -0.00900 0.00127 0.00018 0.00160 0.00047 15 4YY -0.00919 0.00122 0.00018 0.00166 0.00048 16 4ZZ -0.00888 0.00126 0.00015 0.00137 0.00034 17 4XY -0.00003 0.00003 0.00000 0.00002 0.00000 18 4XZ -0.00001 0.00000 -0.00004 0.00005 -0.00011 19 4YZ 0.00001 0.00000 0.00000 -0.00002 0.00000 20 4 C 1S 0.16365 0.00728 0.52720 0.33597 0.67751 21 2S 0.00759 0.00038 0.02607 0.01659 0.03421 22 2PX 0.00009 -0.00011 -0.00014 -0.00012 0.00026 23 2PY 0.00003 -0.00004 -0.00004 -0.00002 0.00004 24 2PZ 0.00030 -0.00003 -0.00011 -0.00007 -0.00016 25 3S 0.00437 -0.00286 -0.00437 -0.00432 -0.01587 26 3PX 0.00027 -0.00044 0.00089 0.00044 -0.00291 27 3PY -0.00008 0.00005 0.00017 0.00009 -0.00053 28 3PZ -0.00294 0.00165 0.00038 0.00092 0.00307 29 4XX -0.00182 -0.00002 -0.00515 -0.00323 -0.00601 30 4YY -0.00177 -0.00006 -0.00516 -0.00330 -0.00639 31 4ZZ -0.00187 -0.00003 -0.00508 -0.00310 -0.00617 32 4XY 0.00000 0.00001 0.00000 0.00001 0.00009 33 4XZ -0.00012 -0.00001 -0.00001 0.00004 0.00011 34 4YZ -0.00004 -0.00001 0.00000 0.00003 0.00004 35 5 C 1S 0.16943 0.00440 -0.43763 0.62579 -0.27644 36 2S 0.00788 0.00024 -0.02178 0.03106 -0.01385 37 2PX 0.00014 -0.00011 0.00008 -0.00012 -0.00014 38 2PY 0.00001 -0.00004 0.00002 -0.00001 -0.00004 39 2PZ -0.00028 0.00002 -0.00009 0.00012 -0.00008 40 3S 0.00425 -0.00291 0.00540 -0.00845 0.00312 41 3PX -0.00025 -0.00018 -0.00018 0.00043 0.00045 42 3PY 0.00018 -0.00010 0.00005 -0.00010 0.00010 43 3PZ 0.00292 -0.00172 0.00094 -0.00141 -0.00052 44 4XX -0.00191 0.00001 0.00422 -0.00593 0.00243 45 4YY -0.00182 -0.00003 0.00423 -0.00609 0.00265 46 4ZZ -0.00189 0.00000 0.00420 -0.00585 0.00258 47 4XY 0.00001 0.00001 0.00000 0.00002 -0.00006 48 4XZ 0.00012 0.00001 0.00000 -0.00007 0.00002 49 4YZ 0.00003 0.00001 0.00000 -0.00001 0.00000 50 6 C 1S 0.04890 0.17706 0.61272 0.42313 -0.55798 51 2S 0.00232 0.00827 0.03046 0.02097 -0.02830 52 2PX 0.00008 -0.00016 0.00012 0.00009 0.00026 53 2PY 0.00000 -0.00002 0.00002 0.00003 0.00007 54 2PZ 0.00006 0.00027 -0.00012 -0.00008 0.00019 55 3S -0.00178 0.00461 -0.00772 -0.00568 0.01447 56 3PX 0.00024 0.00018 -0.00034 -0.00038 -0.00252 57 3PY 0.00016 -0.00014 -0.00006 -0.00011 -0.00067 58 3PZ 0.00095 -0.00323 0.00135 0.00091 -0.00329 59 4XX -0.00049 -0.00197 -0.00589 -0.00400 0.00484 60 4YY -0.00051 -0.00190 -0.00594 -0.00413 0.00521 61 4ZZ -0.00049 -0.00196 -0.00583 -0.00392 0.00507 62 4XY 0.00001 -0.00003 0.00002 0.00004 -0.00011 63 4XZ 0.00004 0.00012 -0.00002 -0.00007 0.00007 64 4YZ 0.00000 0.00002 0.00000 0.00001 0.00000 65 7 H 1S -0.00006 -0.00005 -0.00022 -0.00014 -0.00029 66 2S 0.00082 -0.00024 0.00097 0.00062 0.00051 67 8 C 1S 0.04540 0.15970 -0.36985 0.47873 0.36716 68 2S 0.00214 0.00741 -0.01829 0.02364 0.01833 69 2PX 0.00009 -0.00011 -0.00009 0.00016 -0.00013 70 2PY 0.00000 -0.00004 -0.00002 0.00006 -0.00002 71 2PZ -0.00005 -0.00030 -0.00007 0.00010 0.00007 72 3S -0.00168 0.00487 0.00242 -0.00509 -0.00425 73 3PX 0.00038 -0.00040 0.00070 -0.00079 0.00028 74 3PY 0.00007 0.00015 0.00017 -0.00031 0.00004 75 3PZ -0.00088 0.00325 0.00000 -0.00088 0.00041 76 4XX -0.00044 -0.00177 0.00364 -0.00466 -0.00331 77 4YY -0.00048 -0.00174 0.00362 -0.00470 -0.00354 78 4ZZ -0.00048 -0.00182 0.00362 -0.00449 -0.00342 79 4XY 0.00000 -0.00004 0.00001 0.00003 0.00006 80 4XZ -0.00004 -0.00011 0.00002 0.00003 0.00006 81 4YZ 0.00000 -0.00003 0.00000 0.00002 0.00002 82 9 H 1S -0.00007 -0.00005 0.00020 -0.00026 0.00006 83 2S 0.00082 -0.00025 -0.00059 0.00103 -0.00061 84 10 C 1S 0.11748 0.95392 -0.05671 -0.19161 0.02977 85 2S 0.00562 0.04753 -0.00297 -0.01001 0.00166 86 2PX 0.00003 -0.00016 0.00009 0.00025 -0.00006 87 2PY 0.00001 -0.00003 0.00001 0.00008 -0.00001 88 2PZ 0.00000 -0.00002 -0.00029 0.00004 0.00021 89 3S 0.00074 -0.01588 0.00271 0.00675 -0.00402 90 3PX -0.00103 0.00325 -0.00105 -0.00170 0.00195 91 3PY -0.00037 0.00095 -0.00021 -0.00049 0.00053 92 3PZ -0.00006 0.00027 0.00145 -0.00022 -0.00123 93 4XX -0.00113 -0.00903 0.00048 0.00165 -0.00019 94 4YY -0.00122 -0.00912 0.00049 0.00168 -0.00023 95 4ZZ -0.00109 -0.00889 0.00042 0.00141 -0.00018 96 4XY 0.00003 0.00009 -0.00001 -0.00003 0.00000 97 4XZ 0.00000 -0.00002 0.00005 0.00003 -0.00011 98 4YZ 0.00001 0.00002 0.00002 -0.00001 -0.00005 99 11 H 1S -0.00007 -0.00006 -0.00027 -0.00017 0.00025 100 2S -0.00005 0.00089 0.00089 0.00077 -0.00028 101 12 H 1S -0.00007 -0.00005 0.00015 -0.00020 -0.00010 102 2S -0.00005 0.00086 -0.00069 0.00091 0.00079 6 7 8 9 10 O O O O O Eigenvalues -- -10.18730 -0.84630 -0.74028 -0.73867 -0.59713 1 1 H 1S 0.00014 0.03452 0.00026 0.07615 0.10671 2 2S 0.00101 0.00367 0.00006 0.01385 0.03586 3 2 H 1S -0.00012 0.03430 -0.00025 -0.07577 0.10606 4 2S -0.00098 0.00342 -0.00006 -0.01384 0.03593 5 3 C 1S 0.12439 -0.09322 0.00027 0.13050 -0.09971 6 2S 0.00690 0.17825 -0.00052 -0.25784 0.20632 7 2PX 0.00021 0.06047 0.00984 -0.02451 -0.06445 8 2PY 0.00000 0.01176 -0.00505 -0.00797 0.00365 9 2PZ -0.00003 0.00475 -0.11276 -0.00166 0.04206 10 3S -0.01422 0.11311 -0.00040 -0.19346 0.15799 11 3PX -0.00642 0.00607 0.00159 0.01017 -0.05369 12 3PY -0.00079 0.00206 -0.00081 -0.00124 -0.00172 13 3PZ -0.00020 0.00047 -0.01781 0.00087 0.00790 14 4XX -0.00089 0.00280 0.00157 -0.00107 0.00256 15 4YY -0.00095 -0.01035 -0.00011 0.01264 -0.00796 16 4ZZ -0.00071 0.00295 -0.00145 -0.00257 -0.00656 17 4XY 0.00000 0.00138 -0.00031 0.00007 -0.00098 18 4XZ -0.00005 -0.00010 -0.01044 0.00020 0.00316 19 4YZ 0.00001 0.00081 -0.00184 -0.00078 0.00030 20 4 C 1S -0.33018 -0.09426 0.11329 0.06552 0.02885 21 2S -0.01702 0.18001 -0.22368 -0.12928 -0.05960 22 2PX -0.00015 0.03386 -0.05661 0.07476 -0.14570 23 2PY -0.00001 0.00709 -0.01562 0.01617 -0.03201 24 2PZ 0.00011 -0.04936 -0.01786 0.06536 -0.13175 25 3S 0.01497 0.11466 -0.16713 -0.09854 -0.04568 26 3PX 0.00359 0.00451 -0.00252 0.01423 -0.03250 27 3PY 0.00051 0.00092 -0.00203 0.00321 -0.00788 28 3PZ -0.00495 -0.00625 -0.01241 0.00519 -0.04336 29 4XX 0.00285 0.00246 -0.00542 0.00643 -0.00576 30 4YY 0.00299 -0.01017 0.01033 0.00646 0.00197 31 4ZZ 0.00289 0.00301 0.00287 -0.00831 0.00712 32 4XY -0.00001 0.00307 -0.00380 0.00031 -0.00192 33 4XZ -0.00006 -0.00011 0.00133 -0.00355 0.00468 34 4YZ -0.00002 0.00067 -0.00036 -0.00138 0.00047 35 5 C 1S -0.54535 -0.09428 -0.11302 0.06600 0.07024 36 2S -0.02793 0.18006 0.22314 -0.13023 -0.14522 37 2PX -0.00026 0.02498 0.05930 0.08455 -0.11240 38 2PY -0.00006 0.01180 0.01462 0.01069 -0.01156 39 2PZ -0.00020 0.05372 -0.00920 -0.05263 0.11248 40 3S 0.02013 0.11469 0.16687 -0.09930 -0.11129 41 3PX 0.00367 0.00337 0.00481 0.01491 -0.01898 42 3PY 0.00127 0.00152 0.00104 0.00280 0.00025 43 3PZ 0.00627 0.00677 -0.01189 -0.00290 0.05290 44 4XX 0.00465 0.00247 0.00483 0.00494 -0.00046 45 4YY 0.00501 -0.01012 -0.01026 0.00661 0.00528 46 4ZZ 0.00485 0.00295 -0.00233 -0.00693 0.00346 47 4XY -0.00006 0.00301 0.00390 0.00063 -0.00209 48 4XZ 0.00008 -0.00026 0.00258 0.00620 -0.00726 49 4YZ 0.00001 0.00121 0.00107 0.00000 -0.00080 50 6 C 1S 0.29349 -0.09429 0.11318 -0.06572 0.07042 51 2S 0.01520 0.18014 -0.22348 0.12968 -0.14567 52 2PX -0.00013 -0.02608 0.06018 0.08286 0.10971 53 2PY -0.00004 -0.00603 0.00999 0.01875 0.02199 54 2PZ -0.00012 -0.05421 -0.00875 -0.05309 -0.11293 55 3S -0.01474 0.11400 -0.16695 0.09904 -0.11075 56 3PX 0.00275 -0.00326 0.00506 0.01479 0.01821 57 3PY 0.00088 -0.00069 -0.00037 0.00328 0.00170 58 3PZ 0.00549 -0.00638 -0.01192 -0.00305 -0.05365 59 4XX -0.00249 0.00226 -0.00467 -0.00537 -0.00047 60 4YY -0.00262 -0.00999 0.01010 -0.00624 0.00516 61 4ZZ -0.00254 0.00302 0.00233 0.00701 0.00362 62 4XY 0.00006 0.00349 -0.00428 0.00046 -0.00188 63 4XZ -0.00006 -0.00019 -0.00251 -0.00612 -0.00690 64 4YZ 0.00000 0.00067 -0.00126 -0.00073 -0.00253 65 7 H 1S 0.00025 0.03574 -0.06813 -0.03902 -0.03492 66 2S 0.00060 0.00446 -0.01254 -0.00746 -0.01248 67 8 C 1S 0.67627 -0.09443 -0.11334 -0.06534 0.02914 68 2S 0.03442 0.18039 0.22378 0.12891 -0.06024 69 2PX -0.00027 -0.03503 -0.05746 0.07327 0.14249 70 2PY -0.00005 -0.00142 -0.01116 0.02413 0.04679 71 2PZ 0.00019 0.04919 -0.01802 0.06487 0.13072 72 3S -0.02159 0.11414 0.16704 0.09831 -0.04541 73 3PX 0.00466 -0.00430 -0.00270 0.01419 0.03131 74 3PY 0.00052 -0.00016 -0.00072 0.00367 0.01157 75 3PZ -0.00587 0.00579 -0.01260 0.00522 0.04369 76 4XX -0.00597 0.00230 0.00526 -0.00681 -0.00585 77 4YY -0.00626 -0.00996 -0.01019 -0.00597 0.00231 78 4ZZ -0.00607 0.00294 -0.00285 0.00821 0.00693 79 4XY 0.00012 0.00344 0.00419 0.00061 -0.00159 80 4XZ 0.00011 -0.00027 -0.00135 0.00329 0.00432 81 4YZ 0.00004 0.00129 0.00028 0.00227 0.00216 82 9 H 1S 0.00032 0.03573 0.06798 -0.03921 -0.08106 83 2S 0.00039 0.00442 0.01252 -0.00748 -0.02802 84 10 C 1S -0.14537 -0.09355 -0.00022 -0.13051 -0.09964 85 2S -0.00799 0.17883 0.00044 0.25791 0.20625 86 2PX 0.00021 -0.05952 0.00989 -0.02439 0.06021 87 2PY 0.00010 -0.01539 -0.00504 -0.00414 0.02311 88 2PZ 0.00011 -0.00460 -0.11317 -0.00196 -0.04376 89 3S 0.01500 0.11404 0.00031 0.19323 0.15684 90 3PX -0.00634 -0.00678 0.00160 0.00923 0.05121 91 3PY -0.00206 -0.00112 -0.00078 0.00495 0.01896 92 3PZ -0.00102 -0.00058 -0.01794 0.00047 -0.00899 93 4XX 0.00109 0.00155 -0.00154 -0.00107 0.00039 94 4YY 0.00113 -0.00911 0.00021 -0.01044 -0.00561 95 4ZZ 0.00086 0.00294 0.00133 0.00251 -0.00672 96 4XY -0.00002 0.00473 0.00023 0.00577 0.00525 97 4XZ -0.00001 -0.00037 0.01021 -0.00067 0.00257 98 4YZ -0.00004 0.00103 0.00289 0.00116 0.00102 99 11 H 1S -0.00023 0.03573 -0.06808 0.03906 -0.08125 100 2S -0.00068 0.00427 -0.01251 0.00750 -0.02788 101 12 H 1S -0.00038 0.03580 0.06816 0.03897 -0.03509 102 2S -0.00019 0.00430 0.01250 0.00748 -0.01232 11 12 13 14 15 O O O O O Eigenvalues -- -0.59631 -0.51703 -0.45838 -0.43794 -0.41687 1 1 H 1S -0.02528 -0.11084 -0.13646 -0.00120 0.03576 2 2S -0.00846 -0.06913 -0.09471 -0.00111 0.03337 3 2 H 1S -0.02516 -0.10947 0.13669 0.00136 -0.03593 4 2S -0.00852 -0.06856 0.09487 0.00123 -0.03347 5 3 C 1S 0.02388 0.01183 -0.05984 0.00027 -0.00441 6 2S -0.04943 -0.02448 0.12289 -0.00058 0.01029 7 2PX -0.00295 0.19642 -0.12688 -0.02620 0.07134 8 2PY 0.00844 0.01395 0.00948 0.01239 -0.00322 9 2PZ 0.19907 0.01654 -0.01134 0.27607 -0.06973 10 3S -0.03800 -0.03949 0.16409 -0.00101 0.01867 11 3PX 0.00803 0.06830 -0.04002 -0.00853 0.01983 12 3PY 0.00285 0.00539 0.00500 0.00408 0.00073 13 3PZ 0.05265 0.00568 -0.00365 0.09101 0.02296 14 4XX -0.00205 -0.00031 0.01187 -0.00058 -0.00049 15 4YY 0.00201 0.00060 -0.00456 0.00007 -0.00036 16 4ZZ 0.00292 -0.00346 -0.01509 0.00062 -0.00104 17 4XY 0.00054 0.00257 -0.00010 0.00013 -0.00016 18 4XZ 0.00878 0.00024 0.00265 0.00454 -0.01292 19 4YZ 0.00138 0.00002 -0.00055 0.00076 -0.00238 20 4 C 1S -0.09828 0.00695 0.05871 -0.00097 0.01777 21 2S 0.20331 -0.01466 -0.12068 0.00206 -0.04108 22 2PX -0.08578 0.11713 0.07274 -0.21805 -0.17963 23 2PY -0.01432 0.00728 0.01571 -0.04486 -0.03096 24 2PZ 0.02523 -0.15996 -0.11430 -0.15792 0.15068 25 3S 0.15648 -0.02683 -0.15735 0.00428 -0.07095 26 3PX -0.04288 0.03990 0.02347 -0.07471 -0.03146 27 3PY -0.00561 0.00192 0.00579 -0.01445 -0.00521 28 3PZ 0.03656 -0.05558 -0.03364 -0.05375 0.06465 29 4XX -0.00583 -0.00210 0.00630 -0.00274 -0.00610 30 4YY -0.00797 -0.00004 0.00475 -0.00016 0.00034 31 4ZZ 0.00203 -0.00174 -0.00348 0.00259 0.01266 32 4XY -0.00026 -0.00022 0.00072 -0.00066 -0.00159 33 4XZ -0.00452 -0.00183 0.01521 0.00143 -0.00278 34 4YZ -0.00005 -0.00042 0.00140 -0.00002 0.00110 35 5 C 1S 0.07455 0.00729 0.05858 0.00118 -0.02308 36 2S -0.15426 -0.01532 -0.12037 -0.00252 0.05337 37 2PX 0.14678 0.08821 0.05308 0.24256 0.14996 38 2PY 0.02462 0.02211 0.02593 0.03244 0.04346 39 2PZ -0.01473 0.17691 0.12419 -0.12386 0.24660 40 3S -0.11861 -0.02792 -0.15705 -0.00519 0.08961 41 3PX 0.04993 0.02967 0.01766 0.08238 0.03403 42 3PY 0.00997 0.00702 0.00876 0.01020 0.01085 43 3PZ 0.02107 0.06113 0.03685 -0.04160 0.08198 44 4XX 0.00801 -0.00258 0.01054 0.00229 0.00324 45 4YY 0.00617 0.00006 0.00447 0.00016 -0.00052 46 4ZZ -0.00520 -0.00130 -0.00750 -0.00206 -0.01157 47 4XY 0.00114 -0.00009 -0.00016 0.00089 0.00104 48 4XZ 0.00065 0.00166 -0.01239 0.00252 -0.00322 49 4YZ -0.00077 0.00029 -0.00233 -0.00011 -0.00100 50 6 C 1S 0.07443 0.00705 -0.05849 -0.00110 0.02301 51 2S -0.15402 -0.01475 0.12015 0.00240 -0.05326 52 2PX -0.14440 -0.08454 0.05643 0.23749 0.14855 53 2PY -0.03637 -0.03695 0.01480 0.05574 0.05022 54 2PZ 0.01571 -0.17647 0.12523 -0.12565 0.24716 55 3S -0.11861 -0.02807 0.15693 0.00465 -0.08951 56 3PX -0.04899 -0.02822 0.01890 0.08059 0.03372 57 3PY -0.01400 -0.01299 0.00440 0.01967 0.01310 58 3PZ -0.02061 -0.06019 0.03710 -0.04218 0.08204 59 4XX 0.00842 -0.00239 -0.00999 -0.00243 -0.00341 60 4YY 0.00578 -0.00025 -0.00480 -0.00013 0.00079 61 4ZZ -0.00525 -0.00125 0.00730 0.00218 0.01149 62 4XY 0.00011 -0.00086 -0.00138 -0.00056 -0.00060 63 4XZ 0.00069 0.00171 0.01201 -0.00238 0.00304 64 4YZ -0.00052 0.00024 0.00457 -0.00090 0.00200 65 7 H 1S 0.11037 -0.10678 -0.14148 -0.00314 0.12324 66 2S 0.03756 -0.06658 -0.09843 -0.00290 0.11692 67 8 C 1S -0.09817 0.00667 -0.05866 0.00090 -0.01774 68 2S 0.20308 -0.01402 0.12054 -0.00195 0.04104 69 2PX 0.08480 -0.11408 0.07646 -0.21274 -0.18009 70 2PY 0.01954 -0.02179 0.00349 -0.06844 -0.02882 71 2PZ -0.02529 0.16136 -0.11352 -0.15693 0.15174 72 3S 0.15587 -0.02690 0.15726 -0.00371 0.07095 73 3PX 0.04251 -0.03848 0.02478 -0.07279 -0.03242 74 3PY 0.00814 -0.00786 0.00101 -0.02414 -0.00099 75 3PZ -0.03685 0.05538 -0.03334 -0.05324 0.06462 76 4XX -0.00618 -0.00193 -0.00587 0.00284 0.00590 77 4YY -0.00765 -0.00033 -0.00544 -0.00003 0.00000 78 4ZZ 0.00208 -0.00168 0.00377 -0.00250 -0.01283 79 4XY 0.00061 -0.00094 -0.00185 0.00052 0.00202 80 4XZ -0.00451 -0.00177 -0.01465 -0.00123 0.00251 81 4YZ -0.00041 -0.00054 -0.00371 -0.00101 0.00038 82 9 H 1S -0.08223 -0.10736 -0.14204 0.00462 -0.15687 83 2S -0.02760 -0.06701 -0.09890 0.00419 -0.14942 84 10 C 1S 0.02392 0.01175 0.05965 -0.00032 0.00439 85 2S -0.04954 -0.02438 -0.12253 0.00070 -0.01023 86 2PX 0.00402 -0.18728 -0.11291 -0.02572 0.06617 87 2PY -0.01484 -0.06870 -0.05814 0.01164 0.02158 88 2PZ -0.19885 -0.01304 -0.00721 0.27642 -0.07258 89 3S -0.03782 -0.03827 -0.16353 0.00120 -0.01878 90 3PX -0.00746 -0.06577 -0.03459 -0.00836 0.01794 91 3PY -0.00697 -0.02354 -0.01973 0.00388 0.00932 92 3PZ -0.05254 -0.00454 -0.00217 0.09109 0.02202 93 4XX -0.00147 0.00108 -0.00931 0.00057 0.00005 94 4YY 0.00157 -0.00095 0.00189 -0.00013 0.00088 95 4ZZ 0.00278 -0.00333 0.01518 -0.00053 0.00094 96 4XY -0.00108 -0.00178 -0.00716 -0.00011 0.00138 97 4XZ 0.00854 0.00058 -0.00206 -0.00431 0.01273 98 4YZ 0.00265 -0.00026 0.00012 -0.00139 0.00326 99 11 H 1S -0.08210 -0.10728 0.14244 -0.00490 0.15756 100 2S -0.02760 -0.06722 0.09928 -0.00446 0.15006 101 12 H 1S 0.11026 -0.10678 0.14185 0.00347 -0.12398 102 2S 0.03744 -0.06686 0.09875 0.00321 -0.11763 16 17 18 19 20 O O O O O Eigenvalues -- -0.41624 -0.36474 -0.33995 -0.33431 -0.24665 1 1 H 1S 0.16368 0.07473 -0.00203 0.15467 0.00017 2 2S 0.15356 0.08032 -0.00244 0.17800 0.00047 3 2 H 1S -0.16479 0.06999 -0.00207 0.15629 -0.00003 4 2S -0.15421 0.07481 -0.00244 0.17934 -0.00030 5 3 C 1S -0.02133 0.00604 -0.00004 0.00250 -0.00002 6 2S 0.04962 -0.01861 0.00021 -0.01356 0.00016 7 2PX 0.29732 -0.10256 -0.02018 -0.19994 -0.00007 8 2PY 0.00297 0.19776 0.01193 -0.09568 0.00387 9 2PZ 0.04423 -0.01625 0.26764 -0.01003 0.00234 10 3S 0.08934 0.00966 -0.00054 0.02355 -0.00068 11 3PX 0.10045 -0.01603 -0.00852 -0.04320 -0.00063 12 3PY -0.00028 0.11613 0.00466 -0.05476 0.00263 13 3PZ 0.00494 -0.00610 0.10578 -0.00046 0.00029 14 4XX -0.01144 0.00715 -0.00200 0.02189 -0.00046 15 4YY -0.00078 0.00214 0.00018 -0.00198 -0.00139 16 4ZZ 0.00337 -0.00567 0.00173 -0.01307 0.00186 17 4XY 0.00106 0.00870 0.00033 -0.00351 0.00179 18 4XZ 0.00136 0.00093 0.01145 0.00376 0.00294 19 4YZ 0.00084 0.00037 0.00219 -0.00086 -0.01830 20 4 C 1S -0.01646 -0.00062 -0.00446 -0.00239 -0.00201 21 2S 0.03827 0.00417 0.01779 0.00873 0.00449 22 2PX 0.06469 0.07397 -0.00235 0.24165 0.04931 23 2PY -0.01150 0.21501 -0.01061 -0.05545 -0.28810 24 2PZ -0.20273 -0.00051 -0.23781 0.03827 0.01067 25 3S 0.05921 -0.01345 -0.01982 -0.00554 0.01119 26 3PX 0.04562 0.01484 -0.02335 0.08931 0.03656 27 3PY -0.00175 0.11874 -0.00599 -0.04527 -0.20646 28 3PZ -0.04103 0.01057 -0.05821 0.03005 0.00914 29 4XX -0.00902 0.00147 -0.00244 0.00947 0.00389 30 4YY -0.00028 0.00188 0.00104 -0.00039 -0.00423 31 4ZZ 0.00308 -0.00502 -0.00523 -0.01270 0.00023 32 4XY -0.00036 0.00483 0.00009 -0.00117 -0.00928 33 4XZ 0.00834 0.00302 0.01950 0.00622 0.00090 34 4YZ 0.00288 -0.00723 0.00303 0.00300 -0.00185 35 5 C 1S -0.00749 -0.00049 0.00454 -0.00237 0.00212 36 2S 0.01753 0.00382 -0.01812 0.00854 -0.00478 37 2PX -0.03263 0.07521 0.03733 0.24490 -0.04847 38 2PY -0.01215 0.21465 -0.01130 -0.05759 0.29127 39 2PZ 0.11784 -0.00777 -0.23374 0.00403 -0.02290 40 3S 0.02424 -0.01335 0.02015 -0.00507 -0.01002 41 3PX 0.02751 0.01803 0.03091 0.09387 -0.03534 42 3PY -0.00247 0.11744 0.00064 -0.04723 0.20906 43 3PZ 0.01517 -0.01873 -0.05283 -0.01157 -0.01427 44 4XX -0.00822 0.00218 -0.00354 0.01055 -0.00386 45 4YY -0.00053 0.00302 -0.00054 -0.00098 0.00399 46 4ZZ 0.00597 -0.00679 0.01080 -0.01306 0.00002 47 4XY -0.00122 0.00340 0.00093 -0.00081 0.00922 48 4XZ -0.00968 -0.00159 0.01785 -0.00101 -0.00076 49 4YZ -0.00247 0.00714 0.00394 -0.00436 -0.00043 50 6 C 1S 0.00735 0.00046 0.00436 -0.00268 -0.00216 51 2S -0.01720 0.00164 -0.01772 0.00943 0.00499 52 2PX -0.03649 -0.15718 -0.03534 -0.19861 0.07637 53 2PY 0.00620 0.16400 0.00051 -0.15606 -0.28614 54 2PZ 0.11589 -0.01148 0.23306 0.00827 0.01181 55 3S -0.02390 -0.01597 0.02108 -0.00674 0.00940 56 3PX 0.02432 -0.06394 -0.02948 -0.06541 0.05416 57 3PY 0.01255 0.10102 -0.00669 -0.08162 -0.20538 58 3PZ 0.01409 0.00509 0.05254 0.02127 0.01146 59 4XX 0.00726 0.00481 -0.00320 0.00822 -0.00346 60 4YY 0.00132 -0.00086 -0.00070 0.00192 0.00330 61 4ZZ -0.00583 -0.00531 0.01055 -0.01370 -0.00002 62 4XY 0.00371 -0.00212 0.00013 0.00483 0.00952 63 4XZ 0.00977 0.00229 0.01757 -0.00280 -0.00051 64 4YZ 0.00111 -0.00798 0.00541 0.00183 -0.00031 65 7 H 1S -0.10978 -0.03738 -0.14738 -0.07781 -0.00058 66 2S -0.10570 -0.04229 -0.16806 -0.08787 -0.00129 67 8 C 1S 0.01636 0.00030 -0.00425 -0.00268 0.00212 68 2S -0.03805 0.00207 0.01732 0.00956 -0.00481 69 2PX 0.06067 -0.15585 0.00039 -0.19533 -0.07411 70 2PY 0.00685 0.16351 0.02185 -0.15732 0.28160 71 2PZ -0.20347 -0.02759 0.23596 -0.02373 -0.02727 72 3S -0.05902 -0.01587 -0.02094 -0.00723 -0.01095 73 3PX 0.04267 -0.06086 0.02199 -0.06047 -0.05197 74 3PY 0.01251 0.09999 0.01204 -0.08339 0.20257 75 3PZ -0.04179 -0.02423 0.05720 -0.02328 -0.01727 76 4XX 0.00817 0.00509 -0.00268 0.00672 0.00352 77 4YY 0.00126 0.00031 0.00141 0.00163 -0.00358 78 4ZZ -0.00323 -0.00686 -0.00529 -0.01204 0.00022 79 4XY 0.00260 -0.00348 0.00058 0.00566 -0.00953 80 4XZ -0.00875 0.00044 0.01915 0.00693 0.00107 81 4YZ -0.00168 0.00693 0.00443 -0.00233 -0.00186 82 9 H 1S -0.04928 -0.03577 0.14945 -0.07438 0.00064 83 2S -0.04799 -0.04068 0.17046 -0.08400 0.00170 84 10 C 1S 0.02146 0.00561 -0.00007 0.00282 0.00003 85 2S -0.04984 -0.01773 0.00028 -0.01439 -0.00017 86 2PX 0.27280 0.02288 0.02032 0.22125 0.00138 87 2PY 0.11624 0.22498 -0.01340 -0.01318 -0.00320 88 2PZ 0.03720 -0.00980 -0.26678 0.01671 0.00425 89 3S -0.08995 0.00818 -0.00047 0.02516 0.00059 90 3PX 0.09137 -0.02879 0.00862 0.05970 0.00042 91 3PY 0.03851 0.11339 -0.00519 -0.03703 -0.00258 92 3PZ 0.00249 -0.00800 -0.10594 0.00601 0.00194 93 4XX 0.00936 0.01232 -0.00191 0.01571 -0.00073 94 4YY 0.00289 -0.00295 0.00020 0.00430 -0.00137 95 4ZZ -0.00341 -0.00570 0.00161 -0.01317 0.00211 96 4XY 0.00490 -0.00326 0.00015 0.01262 0.00184 97 4XZ -0.00183 0.00202 0.01116 0.00239 0.00468 98 4YZ -0.00062 -0.00044 0.00297 0.00019 -0.01793 99 11 H 1S 0.04893 -0.03441 0.14869 -0.07463 -0.00146 100 2S 0.04761 -0.03863 0.16961 -0.08509 -0.00285 101 12 H 1S 0.10963 -0.03643 -0.14676 -0.07795 0.00142 102 2S 0.10554 -0.04077 -0.16737 -0.08875 0.00246 21 22 23 24 25 O V V V V Eigenvalues -- -0.24434 -0.00027 0.00344 0.09077 0.13686 1 1 H 1S 0.00889 0.02204 -0.00053 0.05879 -0.06943 2 2S 0.00433 0.07945 -0.00185 0.71801 -1.17870 3 2 H 1S -0.01086 0.02720 -0.00066 0.05917 0.07202 4 2S -0.00589 0.09789 -0.00205 0.71903 1.19140 5 3 C 1S 0.00446 0.01093 -0.00018 0.03938 0.04355 6 2S -0.00902 -0.02360 0.00029 -0.06588 -0.06531 7 2PX 0.01063 0.00023 -0.00075 0.13108 0.22025 8 2PY 0.34178 0.36104 -0.00595 -0.03821 0.12954 9 2PZ -0.01461 -0.01596 0.00794 0.01298 0.01286 10 3S 0.01520 -0.05337 0.00200 -0.52043 -0.71094 11 3PX 0.02959 0.03939 -0.00320 0.27057 0.66728 12 3PY 0.24797 0.47570 -0.00654 -0.09800 0.21141 13 3PZ -0.00858 -0.01747 0.03709 0.02746 0.04905 14 4XX -0.00257 0.00488 0.00076 0.01879 0.01312 15 4YY 0.00179 -0.00195 0.00229 0.00077 0.00023 16 4ZZ 0.00232 -0.00051 -0.00309 -0.01177 -0.00687 17 4XY 0.00515 -0.00979 -0.00262 0.00378 -0.00651 18 4XZ -0.00078 0.00088 -0.00593 0.00285 0.00244 19 4YZ 0.00070 -0.00026 0.02904 -0.00029 -0.00091 20 4 C 1S -0.00488 0.00378 0.00489 0.03854 0.00543 21 2S 0.01408 -0.00742 -0.01127 -0.06774 0.01263 22 2PX -0.03396 0.01501 -0.06120 0.06744 0.10683 23 2PY 0.16817 -0.17641 0.31250 0.02449 -0.12556 24 2PZ -0.01934 -0.00494 -0.01176 -0.10497 -0.06102 25 3S -0.00989 -0.05578 -0.02918 -0.49602 -0.40625 26 3PX -0.02903 0.03664 -0.05390 0.15202 0.01042 27 3PY 0.12310 -0.22610 0.42014 0.05901 -0.20570 28 3PZ 0.01792 0.01367 -0.01551 -0.24362 -0.11748 29 4XX 0.00099 0.00368 0.00667 -0.00230 -0.01384 30 4YY -0.00445 -0.00704 -0.00588 0.00057 0.00386 31 4ZZ 0.00246 0.00397 -0.00016 0.00915 0.00838 32 4XY -0.01154 -0.01756 -0.01570 0.00017 0.00032 33 4XZ 0.00127 -0.00053 0.00069 -0.01717 -0.00261 34 4YZ -0.01085 -0.01872 -0.00013 0.00145 -0.00433 35 5 C 1S -0.00487 0.00348 -0.00530 0.03831 0.00460 36 2S 0.01408 -0.00672 0.01214 -0.06723 0.01355 37 2PX -0.03421 0.01449 0.05871 0.04853 0.09097 38 2PY 0.16262 -0.18595 -0.30572 0.03292 -0.11995 39 2PZ -0.00063 0.02343 0.02514 0.11262 0.08428 40 3S -0.00984 -0.05447 0.03227 -0.49472 -0.38830 41 3PX -0.02364 0.03798 0.04989 0.10815 -0.01946 42 3PY 0.11627 -0.24073 -0.41166 0.07831 -0.19746 43 3PZ -0.03264 0.01281 0.02823 0.25947 0.12346 44 4XX 0.00132 0.00301 -0.00656 -0.00712 -0.01398 45 4YY -0.00296 -0.00413 0.00617 0.00045 0.00450 46 4ZZ 0.00064 0.00167 -0.00034 0.01403 0.00780 47 4XY -0.01356 -0.01996 0.01617 0.00175 -0.00041 48 4XZ -0.00022 0.00232 -0.00218 0.01377 -0.00210 49 4YZ 0.00923 0.01632 0.00144 -0.00011 0.00471 50 6 C 1S 0.00482 0.00416 -0.00534 0.03849 -0.00596 51 2S -0.01383 -0.00984 0.01220 -0.06714 -0.01145 52 2PX 0.04106 0.06373 0.07285 -0.05577 0.03440 53 2PY -0.15862 -0.17438 -0.30358 0.00212 0.15904 54 2PZ 0.01837 0.00064 0.01232 -0.11473 0.06897 55 3S 0.00820 -0.03982 0.03314 -0.50116 0.40719 56 3PX 0.02926 0.06115 0.12438 -0.12267 -0.09631 57 3PY -0.11703 -0.23457 -0.39608 0.00172 0.19531 58 3PZ -0.01754 0.00280 0.02101 -0.26209 0.10393 59 4XX 0.00806 -0.01110 0.00615 -0.00527 0.01115 60 4YY -0.00485 0.00703 -0.00696 -0.00050 -0.00067 61 4ZZ -0.00212 0.00482 0.00009 0.01318 -0.00912 62 4XY -0.01145 0.01779 -0.01618 -0.00293 0.00738 63 4XZ -0.00174 0.00628 0.00084 0.01233 -0.00063 64 4YZ 0.00886 -0.01425 -0.00168 0.00783 0.00509 65 7 H 1S 0.00497 0.01637 0.00594 0.05841 0.01383 66 2S -0.00625 0.05856 0.02314 0.72800 0.35915 67 8 C 1S 0.00479 0.00444 0.00503 0.03876 -0.00692 68 2S -0.01372 -0.01052 -0.01165 -0.06770 -0.01029 69 2PX 0.04381 0.05900 -0.07301 -0.07539 0.05055 70 2PY -0.16573 -0.16274 0.30857 0.01267 0.15327 71 2PZ 0.00388 0.02506 -0.02857 0.10275 -0.08042 72 3S 0.00826 -0.04091 -0.02937 -0.50330 0.42738 73 3PX 0.02599 0.05413 -0.12476 -0.16784 -0.06630 74 3PY -0.11942 -0.21981 0.40309 0.02605 0.18631 75 3PZ 0.03308 0.02796 -0.03735 0.23674 -0.14731 76 4XX 0.00706 -0.00875 -0.00570 -0.00104 0.01035 77 4YY -0.00626 0.00966 0.00653 -0.00160 -0.00149 78 4ZZ 0.00029 -0.00010 -0.00018 0.01011 -0.00761 79 4XY -0.00932 0.01490 0.01574 -0.00279 0.00843 80 4XZ 0.00437 -0.01024 -0.00142 -0.01510 0.00402 81 4YZ -0.01018 0.01649 -0.00009 -0.00703 -0.00441 82 9 H 1S 0.00486 0.01587 -0.00723 0.05847 0.01278 83 2S -0.00639 0.05681 -0.02807 0.72635 0.33260 84 10 C 1S -0.00305 0.00907 -0.00018 0.03909 -0.04189 85 2S 0.00601 -0.01884 0.00037 -0.06553 0.06329 86 2PX 0.14206 -0.14177 0.00313 -0.10332 0.25342 87 2PY -0.30854 0.33051 -0.00607 -0.09050 -0.03569 88 2PZ 0.02615 -0.02732 -0.00796 -0.00467 0.02306 89 3S -0.01939 -0.05906 0.00115 -0.51706 0.69029 90 3PX 0.12125 -0.20707 0.00681 -0.21104 0.69593 91 3PY -0.21535 0.42551 -0.00901 -0.19933 0.06032 92 3PZ 0.02017 -0.03759 -0.03660 -0.00878 0.05793 93 4XX -0.00170 -0.00300 -0.00097 0.01819 -0.00678 94 4YY 0.00248 0.00559 -0.00235 0.00127 -0.00683 95 4ZZ -0.00217 -0.00077 0.00328 -0.01170 0.00761 96 4XY 0.00487 0.00923 0.00262 0.00534 -0.01011 97 4XZ -0.00024 -0.00053 0.00634 0.00272 -0.00109 98 4YZ 0.00041 -0.00005 -0.02892 -0.00028 -0.00016 99 11 H 1S -0.00269 0.01573 -0.00685 0.05859 -0.01374 100 2S 0.00885 0.06197 -0.02683 0.72567 -0.35330 101 12 H 1S -0.00265 0.01605 0.00584 0.05860 -0.01463 102 2S 0.00884 0.06330 0.02311 0.72865 -0.38146 26 27 28 29 30 V V V V V Eigenvalues -- 0.14421 0.16002 0.17835 0.18319 0.19219 1 1 H 1S 0.00094 0.02388 -0.02083 0.00053 -0.03239 2 2S 0.01491 -0.31614 -1.23251 0.04903 -1.12405 3 2 H 1S -0.00095 -0.02850 -0.01847 0.00088 0.03083 4 2S -0.01687 0.26914 -1.20315 0.05694 1.12667 5 3 C 1S -0.00060 0.00212 -0.08783 0.00402 0.05359 6 2S 0.00041 0.04130 0.12868 -0.00635 -0.14664 7 2PX -0.00154 0.11887 -0.12556 0.01269 0.08426 8 2PY -0.00139 -0.22825 0.02188 -0.00500 -0.11027 9 2PZ -0.02515 0.02011 -0.01535 -0.08268 0.01297 10 3S 0.01701 -0.70357 1.54475 -0.06584 0.07551 11 3PX -0.02451 -0.06469 -0.50539 0.06337 1.10820 12 3PY 0.00853 -0.47064 0.05062 -0.02067 -0.13456 13 3PZ 0.20658 0.01725 -0.06117 -0.42442 0.10232 14 4XX -0.00198 -0.00355 0.00522 -0.00201 0.00088 15 4YY 0.00007 0.00716 -0.00322 0.00033 -0.00555 16 4ZZ 0.00185 -0.00722 -0.01425 0.00223 0.01910 17 4XY 0.00043 0.01310 0.00047 0.00021 0.00592 18 4XZ 0.01182 -0.00015 0.00245 0.01197 -0.00224 19 4YZ 0.00181 0.00041 -0.00039 0.00325 0.00175 20 4 C 1S 0.03303 0.03044 0.04076 -0.07920 -0.05080 21 2S -0.03281 -0.06891 -0.05756 0.11759 0.13957 22 2PX 0.10889 -0.00369 0.09560 -0.03334 -0.06789 23 2PY 0.00831 0.23498 0.00728 0.01395 0.07973 24 2PZ -0.18518 -0.07999 -0.00564 0.10963 0.05336 25 3S -0.82066 -0.20221 -0.73440 1.41519 -0.11413 26 3PX 0.37566 0.06912 0.43549 -0.10908 -0.67735 27 3PY 0.04461 0.43497 0.03521 0.05464 0.15274 28 3PZ -0.36733 -0.58039 0.02485 0.51867 0.88079 29 4XX 0.00233 0.00489 -0.00516 -0.01116 -0.00931 30 4YY 0.00288 -0.00408 0.00159 -0.00357 0.00421 31 4ZZ -0.00212 0.00575 0.00973 0.00422 -0.00944 32 4XY -0.00064 -0.00573 0.00002 -0.00327 -0.00794 33 4XZ -0.01030 0.00153 0.00889 -0.00723 -0.00769 34 4YZ -0.00242 0.01205 -0.00119 -0.00046 0.00438 35 5 C 1S -0.03356 0.03028 0.04727 0.07495 -0.05156 36 2S 0.03361 -0.06895 -0.06736 -0.11113 0.14111 37 2PX -0.07761 -0.01657 0.09457 0.00544 -0.05733 38 2PY -0.02463 0.24024 0.00753 -0.00511 0.07534 39 2PZ -0.20255 0.05546 0.03138 0.11170 -0.07144 40 3S 0.83030 -0.19367 -0.84884 -1.34828 -0.10462 41 3PX -0.30579 -0.03349 0.43184 -0.02482 -0.51190 42 3PY -0.07708 0.48287 0.03318 -0.01377 0.07184 43 3PZ -0.43511 0.54057 0.09505 0.51662 -1.00033 44 4XX 0.00116 0.00537 -0.00097 0.01288 -0.01185 45 4YY -0.00323 -0.00599 0.00212 0.00333 0.00335 46 4ZZ -0.00111 0.00722 0.00592 -0.00643 -0.00612 47 4XY 0.00012 -0.00378 -0.00086 0.00287 -0.00627 48 4XZ -0.01058 -0.00147 -0.01150 -0.00297 0.00795 49 4YZ -0.00196 -0.01174 0.00171 -0.00103 -0.00680 50 6 C 1S 0.03395 -0.02744 0.04866 0.07539 0.05060 51 2S -0.03425 0.06348 -0.07265 -0.11245 -0.14107 52 2PX -0.07601 0.07600 -0.09139 -0.00001 -0.01960 53 2PY -0.03348 -0.21994 -0.02364 -0.02078 -0.09906 54 2PZ -0.20235 0.08100 -0.03126 -0.11050 -0.05880 55 3S -0.83614 0.15414 -0.82867 -1.34568 0.12503 56 3PX -0.30013 0.13407 -0.42570 0.03979 -0.41254 57 3PY -0.10733 -0.39286 -0.13281 -0.06724 -0.38757 58 3PZ -0.43502 0.57976 -0.12519 -0.52108 -0.97202 59 4XX -0.00094 -0.00130 -0.00007 0.01336 0.01332 60 4YY 0.00308 -0.00052 0.00079 0.00283 -0.00663 61 4ZZ 0.00111 -0.00448 0.00677 -0.00625 0.00754 62 4XY -0.00062 -0.00632 -0.00135 0.00195 0.00210 63 4XZ 0.01051 0.00681 -0.01031 -0.00282 -0.00468 64 4YZ 0.00229 -0.01139 -0.00483 -0.00165 -0.00714 65 7 H 1S 0.03808 0.02438 0.00807 -0.01392 -0.04575 66 2S 1.04967 0.67985 0.56205 -1.12400 -1.12104 67 8 C 1S -0.03315 -0.02808 0.04226 -0.07849 0.05140 68 2S 0.03299 0.06425 -0.06292 0.11591 -0.14172 69 2PX 0.10738 0.08881 -0.09365 0.02671 -0.03075 70 2PY 0.01437 -0.22574 -0.02002 0.01184 -0.09322 71 2PZ -0.18566 -0.04928 0.00839 -0.11011 0.06511 72 3S 0.82286 0.16921 -0.71902 1.41230 0.10530 73 3PX 0.36973 0.23617 -0.43992 0.08350 -0.58173 74 3PY 0.06872 -0.44056 -0.12186 0.02896 -0.30427 75 3PZ -0.36958 -0.51637 0.01564 -0.51288 0.92028 76 4XX -0.00249 0.00042 -0.00399 -0.01158 0.01191 77 4YY -0.00272 0.00104 0.00133 -0.00323 -0.00533 78 4ZZ 0.00210 -0.00780 0.00923 0.00444 0.00776 79 4XY 0.00096 -0.00864 -0.00155 -0.00192 0.00110 80 4XZ 0.01020 -0.00492 0.00789 -0.00701 0.00546 81 4YZ 0.00281 0.00938 0.00513 -0.00151 0.00882 82 9 H 1S -0.03899 0.02476 0.00935 0.01261 -0.04514 83 2S -1.06847 0.66935 0.65567 1.06168 -1.12995 84 10 C 1S 0.00043 -0.00594 -0.08886 0.00357 -0.05332 85 2S -0.00012 -0.03537 0.13354 -0.00493 0.14618 86 2PX -0.00121 0.02076 0.11226 -0.01195 0.03362 87 2PY -0.00233 0.26094 0.05570 0.00167 0.12945 88 2PZ -0.02471 -0.01001 0.01095 0.08239 -0.00288 89 3S -0.01479 0.75841 1.52132 -0.07005 -0.08649 90 3PX -0.02328 -0.22166 0.49242 -0.05204 0.96603 91 3PY 0.00761 0.41011 0.22964 0.01217 0.57241 92 3PZ 0.20770 -0.03491 0.04635 0.42448 0.05210 93 4XX 0.00190 -0.00642 0.00428 -0.00206 -0.00372 94 4YY -0.00017 0.00336 -0.00220 0.00033 0.00850 95 4ZZ -0.00172 0.00592 -0.01466 0.00212 -0.01934 96 4XY -0.00015 0.01319 0.00270 0.00028 0.00120 97 4XZ -0.01148 -0.00189 0.00235 0.01226 0.00153 98 4YZ -0.00348 0.00127 -0.00034 0.00218 -0.00134 99 11 H 1S 0.03912 -0.02387 0.01052 0.01315 0.04477 100 2S 1.07352 -0.62457 0.68608 1.07133 1.12025 101 12 H 1S -0.03811 -0.02383 0.00939 -0.01342 0.04546 102 2S -1.05078 -0.64187 0.59818 -1.10840 1.13441 31 32 33 34 35 V V V V V Eigenvalues -- 0.30029 0.30246 0.31847 0.32217 0.47518 1 1 H 1S 0.02195 -0.00083 -0.00471 -0.13502 -0.00071 2 2S 0.91049 -0.08513 0.00797 0.13879 0.00109 3 2 H 1S 0.02225 -0.00156 0.00430 0.13313 0.00026 4 2S 0.89955 -0.08291 -0.00808 -0.13819 -0.00062 5 3 C 1S -0.07465 0.00688 -0.00140 -0.05403 0.00007 6 2S 0.08583 -0.00747 0.00129 0.04538 0.00072 7 2PX 0.26043 -0.02557 -0.02418 0.04843 0.02827 8 2PY -0.01293 0.00230 0.01214 -0.04655 -0.01482 9 2PZ 0.02492 0.01970 0.29157 -0.00251 -0.33265 10 3S 1.96975 -0.18604 0.05286 2.00049 -0.00338 11 3PX 1.48150 -0.21193 -0.16224 0.26645 -0.04169 12 3PY 0.13153 0.02825 0.08423 -0.06440 0.02230 13 3PZ 0.19746 0.85954 1.91341 -0.02207 0.49260 14 4XX -0.00221 0.00577 0.00487 0.03089 0.00700 15 4YY -0.00141 -0.00041 -0.00012 0.00076 -0.00056 16 4ZZ -0.00421 -0.00459 -0.00477 -0.03526 -0.00623 17 4XY -0.00270 -0.00098 -0.00107 0.00170 -0.00155 18 4XZ -0.00313 -0.03685 -0.02604 0.00719 -0.04711 19 4YZ -0.00094 -0.00627 -0.00130 -0.00172 -0.00704 20 4 C 1S 0.04246 0.05984 0.04385 -0.02540 -0.00030 21 2S -0.04676 -0.06796 -0.03723 0.02082 -0.00228 22 2PX -0.06929 -0.12631 0.10500 0.20533 0.26470 23 2PY -0.01019 -0.02145 0.02504 0.08268 0.05129 24 2PZ 0.13333 0.17470 0.12014 0.12039 0.18121 25 3S -1.12860 -1.58138 -1.62276 0.97594 0.01716 26 3PX 0.08156 -1.06716 0.73435 1.36432 -0.40493 27 3PY 0.09236 -0.20076 0.15495 0.38322 -0.09284 28 3PZ 1.10970 0.77029 0.69691 0.88505 -0.28070 29 4XX -0.02266 0.02009 0.00144 -0.02415 0.03773 30 4YY 0.00071 0.00136 -0.00070 -0.00092 0.00129 31 4ZZ 0.02649 -0.01511 0.00240 0.02321 -0.03993 32 4XY -0.00319 0.00406 0.00047 -0.00659 0.00773 33 4XZ 0.01137 -0.00741 0.03603 -0.01144 -0.01830 34 4YZ 0.00658 -0.00221 0.00600 0.00377 -0.00475 35 5 C 1S 0.03099 -0.06654 -0.04513 -0.02324 0.00052 36 2S -0.03359 0.07570 0.03818 0.01923 0.00279 37 2PX -0.02745 0.09994 -0.11279 0.22965 -0.29503 38 2PY -0.01482 0.04002 -0.01181 0.07386 -0.03771 39 2PZ -0.10494 0.21450 0.09721 -0.09413 0.13706 40 3S -0.82780 1.75828 1.67762 0.89780 -0.02769 41 3PX 0.43894 0.84751 -0.76064 1.54629 0.43892 42 3PY 0.04557 0.26996 -0.08097 0.32009 0.06890 43 3PZ -0.90167 1.10893 0.53840 -0.69119 -0.21306 44 4XX -0.02055 -0.01322 -0.01345 -0.02561 -0.02970 45 4YY -0.00045 -0.00163 0.00150 -0.00156 -0.00182 46 4ZZ 0.02436 0.00781 0.00872 0.02556 0.03257 47 4XY -0.00438 -0.00397 0.00133 -0.00558 -0.00930 48 4XZ -0.02228 -0.00968 0.03423 -0.00008 -0.03193 49 4YZ -0.00482 -0.00062 0.00608 -0.00256 -0.00229 50 6 C 1S 0.03069 -0.06584 0.04622 0.02311 -0.00065 51 2S -0.03223 0.07504 -0.03905 -0.01921 -0.00284 52 2PX 0.02738 -0.10494 -0.10875 0.24011 -0.28629 53 2PY 0.00935 -0.03060 -0.02419 0.01693 -0.06969 54 2PZ 0.10510 -0.21293 0.10100 -0.09181 0.13778 55 3S -0.83184 1.73615 -1.71326 -0.89308 0.02839 56 3PX -0.43886 -0.87304 -0.72184 1.55444 0.46266 57 3PY -0.04094 -0.23907 -0.17527 0.26215 0.09863 58 3PZ 0.90381 -1.10131 0.56415 -0.69034 -0.23024 59 4XX -0.01913 -0.01330 0.01177 0.02524 0.02963 60 4YY -0.00171 -0.00167 0.00011 0.00118 0.00241 61 4ZZ 0.02422 0.00800 -0.00855 -0.02488 -0.03316 62 4XY -0.00850 -0.00346 0.00360 0.00684 0.00942 63 4XZ -0.02269 -0.00994 -0.03356 0.00160 0.03097 64 4YZ -0.00193 -0.00238 -0.00970 -0.00561 0.00654 65 7 H 1S -0.00990 -0.01844 -0.11667 0.07655 -0.00178 66 2S -0.53890 -0.78342 0.13965 -0.11230 0.00405 67 8 C 1S 0.04185 0.05895 -0.04505 0.02589 0.00041 68 2S -0.04523 -0.06722 0.03809 -0.02149 0.00188 69 2PX 0.07037 0.12924 0.10046 0.21663 0.25613 70 2PY 0.00232 0.01193 0.03555 0.02514 0.08320 71 2PZ -0.13208 -0.17228 0.12238 0.12325 0.17789 72 3S -1.12277 -1.55287 1.66381 -0.98867 -0.01765 73 3PX -0.07537 1.08031 0.69489 1.38253 -0.42623 74 3PY -0.09384 0.16683 0.24933 0.32220 -0.12441 75 3PZ -1.10757 -0.76101 0.71048 0.88253 -0.29926 76 4XX -0.02148 0.01978 0.00003 0.02432 -0.03740 77 4YY -0.00103 0.00147 -0.00148 0.00194 -0.00121 78 4ZZ 0.02704 -0.01500 -0.00180 -0.02439 0.03947 79 4XY -0.00667 0.00457 -0.00464 0.00661 -0.00868 80 4XZ 0.01221 -0.00781 -0.03481 0.00980 0.01752 81 4YZ 0.00291 -0.00357 -0.00968 0.00452 0.00893 82 9 H 1S -0.00575 0.01998 0.12052 0.07112 0.00184 83 2S -0.38939 0.86829 -0.14215 -0.10429 -0.00581 84 10 C 1S -0.07415 0.00667 0.00151 0.05356 -0.00006 85 2S 0.08522 -0.00722 -0.00142 -0.04564 -0.00086 86 2PX -0.23547 0.02276 -0.02429 0.02737 0.02816 87 2PY -0.11460 0.00958 0.01460 0.06001 -0.01543 88 2PZ -0.01582 -0.01464 0.29111 -0.00954 -0.33542 89 3S 1.96059 -0.17850 -0.05810 -1.99178 0.00352 90 3PX -1.40650 0.20203 -0.16291 0.21145 -0.03800 91 3PY -0.50390 0.00785 0.09067 0.16764 0.02100 92 3PZ -0.16798 -0.83455 1.93534 -0.04210 0.45954 93 4XX -0.00336 0.00577 -0.00458 -0.02725 -0.00682 94 4YY -0.00021 -0.00074 0.00068 -0.00458 0.00110 95 4ZZ -0.00421 -0.00425 0.00389 0.03528 0.00544 96 4XY 0.00079 -0.00076 -0.00014 -0.01221 0.00086 97 4XZ -0.00327 -0.03576 0.02500 -0.00646 0.04553 98 4YZ -0.00098 -0.00979 0.01003 0.00077 0.01381 99 11 H 1S -0.00617 0.01850 -0.12097 -0.07166 -0.00250 100 2S -0.39164 0.87093 0.12908 0.10927 0.00717 101 12 H 1S -0.00993 -0.01634 0.11717 -0.07716 0.00150 102 2S -0.54168 -0.78604 -0.12608 0.10984 -0.00433 36 37 38 39 40 V V V V V Eigenvalues -- 0.52700 0.54451 0.55307 0.56101 0.59383 1 1 H 1S 0.04863 0.15745 0.18394 -0.00290 -0.30555 2 2S 0.03861 -1.13165 -0.17503 -0.00254 0.00115 3 2 H 1S 0.06315 -0.13659 0.18603 -0.00314 -0.31086 4 2S -0.06588 1.11563 -0.20707 0.00679 0.03639 5 3 C 1S 0.00922 -0.10567 0.00211 -0.00085 -0.01156 6 2S -0.04791 0.10916 -0.33094 -0.00012 -0.41923 7 2PX -0.04745 0.15066 -0.23693 0.02732 -0.01381 8 2PY 0.40520 -0.10754 -0.14090 -0.01404 0.04816 9 2PZ -0.02283 0.01962 -0.01727 -0.31102 0.01108 10 3S -0.16464 3.66107 0.23938 0.00930 0.59982 11 3PX -0.12523 2.77882 0.16809 0.29012 -0.04807 12 3PY -0.32109 0.49444 0.08443 -0.14284 -0.01108 13 3PZ 0.00593 0.22702 0.02545 -3.21774 -0.01523 14 4XX 0.00584 -0.01178 0.03601 -0.00312 -0.09286 15 4YY -0.00124 0.01495 -0.00076 0.00037 0.02907 16 4ZZ -0.01038 0.00385 -0.08324 0.00204 -0.02331 17 4XY 0.01547 -0.01213 0.00030 0.00092 -0.00309 18 4XZ 0.00082 -0.00102 0.01208 0.01828 -0.00736 19 4YZ 0.00088 -0.00184 -0.00419 -0.00176 -0.00355 20 4 C 1S -0.00486 0.10648 -0.00012 0.00035 -0.00938 21 2S -0.05458 -0.10174 -0.32299 0.00048 -0.42643 22 2PX -0.12013 -0.10730 -0.11247 -0.24783 -0.02494 23 2PY 0.41043 -0.05470 -0.05994 -0.01160 -0.00206 24 2PZ 0.00433 0.13585 0.18880 -0.16572 -0.00653 25 3S 0.23059 -3.68642 0.29281 -0.07998 0.45555 26 3PX 0.19923 -1.52628 0.12553 -2.67560 -0.08067 27 3PY -0.27440 -0.18679 0.05996 -0.60198 -0.02154 28 3PZ -0.12364 2.29301 -0.17881 -1.82930 0.19192 29 4XX -0.01570 0.00594 -0.04390 0.01378 -0.04459 30 4YY 0.00162 -0.01564 -0.00185 0.00113 0.02724 31 4ZZ 0.00440 0.00654 -0.00381 -0.01582 -0.07149 32 4XY 0.00552 0.00817 -0.01114 0.00266 -0.01544 33 4XZ -0.00879 -0.00843 -0.06654 -0.00727 0.03681 34 4YZ -0.01221 0.00697 -0.00419 -0.00061 -0.00691 35 5 C 1S -0.00466 0.10658 0.00062 0.00100 -0.01279 36 2S -0.05508 -0.10037 -0.32382 -0.00502 -0.42194 37 2PX -0.11491 -0.08473 -0.08527 0.27623 -0.01043 38 2PY 0.40740 -0.05965 -0.07820 -0.00172 0.00966 39 2PZ -0.05982 -0.14670 -0.19956 -0.12606 0.00506 40 3S 0.22946 -3.69715 0.29661 0.06136 0.45776 41 3PX 0.16994 -1.13267 0.08184 2.93964 -0.06058 42 3PY -0.26169 -0.41137 0.07430 0.45465 -0.04668 43 3PZ 0.17902 -2.49032 0.20096 -1.39962 -0.18834 44 4XX -0.01766 0.00347 -0.06131 -0.01062 -0.03888 45 4YY 0.00353 -0.01618 -0.00183 -0.00168 0.02979 46 4ZZ 0.00441 0.00975 0.01456 0.01330 -0.08326 47 4XY 0.00393 0.01016 -0.00590 -0.00338 -0.01948 48 4XZ 0.00401 0.00718 0.05513 -0.01227 -0.02687 49 4YZ 0.01327 -0.00240 0.00326 0.00056 -0.00638 50 6 C 1S 0.00514 -0.10732 0.00413 -0.00007 -0.01641 51 2S -0.06144 0.09034 -0.32643 -0.00518 -0.41759 52 2PX -0.05662 -0.09683 0.11038 -0.25857 0.01044 53 2PY 0.42135 0.04728 -0.01403 -0.09908 -0.01162 54 2PZ 0.01981 -0.15110 0.21046 0.13268 -0.01022 55 3S -0.13485 3.70023 0.19254 0.08924 0.56375 56 3PX 0.06621 -1.11182 -0.06745 -2.90367 0.02546 57 3PY -0.29014 -0.41994 0.02267 -0.63574 0.01566 58 3PZ 0.10321 -2.51228 -0.13802 1.38657 0.11363 59 4XX -0.01140 -0.00907 -0.05661 -0.01106 -0.03820 60 4YY -0.00567 0.01821 -0.00470 -0.00143 0.02896 61 4ZZ 0.00684 -0.00894 0.01339 0.01315 -0.08334 62 4XY -0.01019 -0.00380 -0.01592 -0.00250 -0.02066 63 4XZ 0.01035 -0.00205 0.05196 -0.01092 -0.02511 64 4YZ -0.00921 -0.00767 0.02233 -0.00396 -0.01742 65 7 H 1S 0.02264 0.15467 0.19003 -0.00552 -0.30888 66 2S 0.02370 -1.10928 -0.17694 -0.00128 -0.05329 67 8 C 1S 0.00494 -0.10697 0.00333 -0.00055 -0.01285 68 2S -0.06161 0.09121 -0.32595 0.00174 -0.42154 69 2PX -0.04928 -0.12482 0.13912 0.22686 0.02257 70 2PY 0.41727 0.06502 -0.03288 0.11155 -0.00149 71 2PZ -0.06762 0.12498 -0.18642 0.16188 0.01109 72 3S -0.13312 3.69715 0.18943 -0.04317 0.56096 73 3PX 0.07759 -1.55823 -0.10048 2.62247 0.03598 74 3PY -0.29806 -0.21841 0.03092 0.78069 -0.00513 75 3PZ -0.06343 2.28720 0.11060 1.83905 -0.12095 76 4XX -0.00805 -0.00931 -0.04045 0.01340 -0.04319 77 4YY -0.00425 0.01875 -0.00772 0.00066 0.02801 78 4ZZ 0.00192 -0.00871 -0.00078 -0.01481 -0.07360 79 4XY -0.01271 -0.00500 -0.01753 0.00262 -0.01843 80 4XZ -0.01227 0.00215 -0.06198 -0.00587 0.03565 81 4YZ 0.00812 0.00449 -0.02395 -0.00490 0.00353 82 9 H 1S 0.02325 0.15564 0.19207 0.01025 -0.31948 83 2S 0.02388 -1.11192 -0.17588 -0.01161 -0.04736 84 10 C 1S -0.00115 0.10725 -0.00064 0.00005 -0.00877 85 2S -0.03645 -0.11895 -0.32519 -0.00175 -0.42134 86 2PX -0.12731 0.10517 0.26568 -0.02588 0.02368 87 2PY 0.38118 0.18663 -0.03623 0.01566 -0.00479 88 2PZ -0.02750 -0.00162 0.02775 0.30552 -0.01245 89 3S 0.19808 -3.66383 0.33338 -0.02805 0.49578 90 3PX -0.02397 2.72096 -0.25953 -0.26521 0.10095 91 3PY -0.31661 0.70338 -0.01132 0.14791 0.08574 92 3PZ 0.00998 0.18443 -0.03630 3.23328 0.01609 93 4XX 0.01352 0.01760 0.03011 -0.00270 -0.07684 94 4YY -0.00920 -0.01898 0.00562 0.00103 0.01242 95 4ZZ -0.00853 -0.00455 -0.08321 0.00064 -0.02210 96 4XY -0.00777 0.00571 0.01631 -0.00056 -0.04672 97 4XZ 0.00251 0.00189 0.01085 0.01638 -0.00403 98 4YZ -0.00071 0.00098 -0.00331 0.00983 -0.00595 99 11 H 1S 0.03526 -0.14761 0.19800 0.00837 -0.32581 100 2S -0.07931 1.11006 -0.20844 -0.00212 -0.00729 101 12 H 1S 0.03462 -0.14534 0.19578 -0.00678 -0.31474 102 2S -0.07913 1.10753 -0.20964 0.00847 -0.01321 41 42 43 44 45 V V V V V Eigenvalues -- 0.59971 0.60130 0.60188 0.60271 0.62652 1 1 H 1S -0.15341 -0.00910 0.02650 0.24279 0.00166 2 2S 0.16936 0.01617 -0.00764 -0.05534 -0.00060 3 2 H 1S 0.11058 0.00777 0.02665 0.24560 -0.00191 4 2S -0.15105 -0.01352 -0.01001 -0.08788 0.00057 5 3 C 1S 0.02963 0.00167 0.00969 0.06783 -0.00018 6 2S 0.13813 0.01002 -0.01807 -0.06621 -0.00178 7 2PX -0.06782 -0.00539 0.01369 -0.21725 0.03879 8 2PY -0.55211 -0.02710 -0.04646 -0.16266 -0.01893 9 2PZ 0.01869 0.02193 -0.51955 0.06373 -0.45982 10 3S -0.74634 -0.06021 0.03733 0.14119 -0.00197 11 3PX -0.35049 -0.02767 -0.05237 0.04080 -0.05383 12 3PY 0.47425 0.02208 0.04988 0.12829 0.02629 13 3PZ -0.04846 -0.01504 0.66863 -0.13075 0.62913 14 4XX 0.03657 0.00208 0.00027 0.04288 -0.00505 15 4YY -0.02712 -0.00385 -0.00761 -0.05891 0.00094 16 4ZZ 0.04453 0.00462 0.01799 0.09959 0.00350 17 4XY -0.03759 0.00105 0.00053 0.00106 0.00047 18 4XZ 0.00073 0.00444 0.02042 -0.00882 0.03037 19 4YZ 0.00218 -0.03102 0.00558 0.00737 0.00898 20 4 C 1S -0.01558 0.00119 -0.06481 -0.02617 -0.03887 21 2S 0.09680 -0.02210 0.07389 0.05666 -0.36116 22 2PX -0.03117 0.03992 0.27968 -0.34506 -0.20924 23 2PY -0.25840 -0.53261 -0.01892 -0.04638 -0.00073 24 2PZ -0.10312 0.01839 -0.05760 -0.34589 -0.11320 25 3S 0.51486 0.04357 -0.15261 -0.05193 0.24175 26 3PX 0.31255 -0.00613 -0.16691 0.43212 0.26519 27 3PY 0.30767 0.53587 0.05733 0.04959 0.01537 28 3PZ -0.30854 -0.03668 -0.03441 0.29077 0.18848 29 4XX 0.02068 0.01518 -0.07493 -0.00884 -0.07081 30 4YY 0.00673 -0.01119 0.04910 0.02230 0.04454 31 4ZZ -0.00803 -0.00335 -0.04974 -0.03792 -0.09390 32 4XY 0.01502 -0.03233 -0.03602 -0.00359 -0.02223 33 4XZ 0.00019 0.00007 -0.02555 -0.01956 -0.00929 34 4YZ 0.03111 0.02668 -0.00555 0.00090 -0.01199 35 5 C 1S -0.01558 -0.00327 0.05381 -0.04375 0.03861 36 2S 0.09536 0.04037 -0.07035 0.07922 0.35982 37 2PX -0.04536 -0.03298 -0.36811 -0.30265 0.22952 38 2PY -0.30447 0.50484 0.00562 -0.01000 -0.00955 39 2PZ 0.12038 -0.02435 -0.01601 0.29797 -0.07634 40 3S 0.51369 0.03420 0.14619 -0.09590 -0.24235 41 3PX 0.24692 0.03396 0.30048 0.45724 -0.30297 42 3PY 0.39116 -0.49672 -0.05029 0.04052 0.00062 43 3PZ 0.33302 0.07312 -0.08324 -0.22239 0.14511 44 4XX 0.02168 -0.01141 0.07329 -0.03873 0.07401 45 4YY 0.00057 0.01510 -0.03878 0.03491 -0.04482 46 4ZZ -0.00282 -0.00048 0.02681 -0.04062 0.09030 47 4XY 0.01737 0.02920 0.03081 -0.00984 0.02130 48 4XZ 0.00393 -0.00537 -0.01623 0.02961 -0.01550 49 4YZ -0.03224 0.02757 0.00723 -0.00903 0.00584 50 6 C 1S 0.01694 -0.00866 0.05336 -0.03975 -0.03860 51 2S -0.13459 -0.02028 -0.07593 0.07345 -0.36012 52 2PX -0.18817 0.10282 0.36569 0.28942 0.20822 53 2PY 0.26299 -0.49622 0.05199 0.09746 0.09184 54 2PZ 0.09707 0.03123 0.01283 -0.29760 -0.08208 55 3S -0.47129 -0.07065 0.13362 -0.19583 0.24455 56 3PX 0.42219 -0.12389 -0.29292 -0.40420 -0.27181 57 3PY -0.19656 0.49378 -0.05311 -0.13202 -0.10312 58 3PZ 0.38403 -0.00130 0.09651 0.30160 0.14442 59 4XX -0.02987 -0.02761 0.07073 -0.03356 -0.06812 60 4YY 0.00181 0.02267 -0.03755 0.03049 0.03890 61 4ZZ 0.00308 -0.01123 0.02644 -0.04086 -0.09015 62 4XY 0.00366 0.02243 0.03294 -0.02194 -0.03579 63 4XZ 0.00597 -0.00673 -0.01545 0.02748 0.01668 64 4YZ -0.03236 0.02653 0.00253 0.00737 -0.00700 65 7 H 1S -0.00453 0.00455 -0.23413 -0.08299 -0.26762 66 2S 0.24955 0.01721 0.05791 0.04071 -0.02821 67 8 C 1S 0.01613 0.01277 -0.06350 -0.02210 0.03906 68 2S -0.13504 0.01018 0.07804 0.05186 0.36081 69 2PX -0.15441 -0.12217 -0.28010 0.32966 -0.18983 70 2PY 0.19766 0.51642 -0.01297 0.14684 -0.09838 71 2PZ -0.14794 -0.05827 0.05648 0.33436 -0.10864 72 3S -0.47817 -0.01742 -0.15307 -0.15132 -0.24406 73 3PX 0.45900 0.18553 0.17067 -0.36201 0.23727 74 3PY -0.17572 -0.50626 0.01477 -0.16885 0.11418 75 3PZ -0.29481 0.02553 0.03148 -0.34849 0.17497 76 4XX -0.02970 0.02751 -0.07156 -0.00479 0.06488 77 4YY 0.00872 -0.01948 0.04535 0.01569 -0.03880 78 4ZZ -0.00507 0.00826 -0.04734 -0.03450 0.09406 79 4XY 0.00040 -0.02652 -0.03936 -0.01154 0.03677 80 4XZ -0.01111 -0.00217 -0.02347 -0.01640 0.00804 81 4YZ 0.02924 0.02874 -0.01453 -0.01472 0.01292 82 9 H 1S -0.00516 0.00044 0.18087 -0.14417 0.26617 83 2S 0.25174 0.02059 -0.04597 0.05701 0.02878 84 10 C 1S -0.03520 -0.00317 0.00946 0.06508 0.00000 85 2S -0.16882 -0.00278 -0.01732 -0.05999 0.00184 86 2PX -0.28079 -0.01125 -0.01071 0.23831 0.03852 87 2PY 0.48151 0.02080 0.02036 -0.03411 -0.02165 88 2PZ -0.04291 -0.09441 0.51281 -0.05377 -0.46058 89 3S 0.80302 0.04997 0.04293 0.23848 0.00232 90 3PX -0.15892 -0.03148 0.04214 -0.14469 -0.05300 91 3PY -0.59539 -0.03020 -0.02027 0.06250 0.02828 92 3PZ 0.00233 0.13987 -0.65160 0.11511 0.61715 93 4XX -0.00971 -0.00091 -0.00162 0.02864 0.00513 94 4YY -0.00446 -0.00205 -0.00634 -0.04384 -0.00048 95 4ZZ -0.04999 -0.00059 0.01859 0.09881 -0.00432 96 4XY -0.05853 -0.00041 0.00551 0.03936 -0.00082 97 4XZ 0.00635 0.00435 0.02146 -0.01223 -0.03133 98 4YZ -0.00584 -0.03102 0.00022 0.01088 -0.00507 99 11 H 1S -0.01372 -0.03804 0.17756 -0.13670 -0.26604 100 2S -0.26477 -0.01039 -0.04889 0.01855 -0.02696 101 12 H 1S -0.01748 0.04799 -0.22870 -0.07435 0.26823 102 2S -0.26332 -0.02918 0.05382 0.00218 0.02632 46 47 48 49 50 V V V V V Eigenvalues -- 0.63464 0.66634 0.66771 0.73639 0.83295 1 1 H 1S -0.28195 -0.06573 0.00354 0.04646 -0.35484 2 2S 0.00363 0.13042 -0.00543 0.19450 1.55601 3 2 H 1S 0.29990 -0.07087 0.00458 -0.04104 -0.39333 4 2S -0.01889 0.13958 -0.00638 -0.21560 1.87553 5 3 C 1S 0.04078 -0.01600 0.00091 0.00097 -0.03283 6 2S 0.37727 0.03050 -0.00114 0.08392 0.11106 7 2PX 0.06983 0.00440 0.00077 0.08694 -0.70890 8 2PY 0.18959 -0.60674 0.03098 0.42484 0.08087 9 2PZ -0.00448 0.02537 -0.02551 -0.01044 -0.06249 10 3S -0.17807 0.06646 -0.00236 -0.75801 0.95043 11 3PX -0.06846 0.20458 0.01122 -0.63338 2.79521 12 3PY -0.22139 1.04278 -0.06480 -1.16330 -0.00249 13 3PZ 0.00697 -0.03702 -0.20712 -0.00554 0.23845 14 4XX 0.08164 -0.01371 0.00087 0.00333 -0.04172 15 4YY -0.04811 0.01087 -0.00277 0.00376 0.02780 16 4ZZ 0.09082 -0.00133 0.00240 -0.01158 0.06521 17 4XY 0.02679 -0.01509 0.00327 0.00193 -0.00022 18 4XZ -0.00194 -0.00057 0.00113 0.00149 -0.01046 19 4YZ 0.00967 -0.00337 -0.02624 -0.00068 0.00208 20 4 C 1S 0.02673 0.00659 0.00030 0.00111 0.01592 21 2S 0.17912 0.00135 -0.00194 0.00050 -0.01341 22 2PX -0.34421 0.04918 0.05261 0.03713 0.19433 23 2PY 0.05743 0.29588 -0.55837 -0.43758 -0.00442 24 2PZ -0.21778 0.00364 0.02385 0.09694 -0.26457 25 3S -0.13330 -0.03654 0.07683 0.72488 -0.64906 26 3PX 0.46659 -0.15010 -0.23667 0.22746 -0.66874 27 3PY -0.04539 -0.49462 0.88679 1.14857 0.05620 28 3PZ 0.30733 0.09939 -0.23233 -0.60843 1.29359 29 4XX 0.06544 0.00400 0.00749 0.01193 0.03528 30 4YY -0.02772 0.00723 0.00056 -0.01189 -0.01025 31 4ZZ 0.02983 -0.00984 -0.00291 0.02479 -0.04773 32 4XY 0.01993 0.02379 0.00489 0.00762 0.00172 33 4XZ -0.00816 0.00407 -0.00450 -0.00392 -0.04320 34 4YZ -0.00693 0.00614 0.01713 -0.00063 -0.01077 35 5 C 1S 0.02723 0.00678 -0.00094 0.00088 0.01535 36 2S 0.18207 0.00168 0.00301 -0.00067 -0.01245 37 2PX -0.37366 0.04552 -0.05555 0.04848 0.14164 38 2PY 0.07427 0.35189 0.52389 -0.44229 0.01710 39 2PZ 0.14776 -0.02316 -0.03056 -0.05123 0.28841 40 3S -0.13840 -0.04496 -0.07524 0.72441 -0.64466 41 3PX 0.50418 -0.10993 0.27753 0.13248 -0.42155 42 3PY -0.07047 -0.59527 -0.84412 1.19787 -0.05414 43 3PZ -0.21409 -0.09415 -0.10411 0.53852 -1.36521 44 4XX 0.06321 0.00459 -0.00640 0.01091 0.02054 45 4YY -0.02644 0.00638 0.00119 -0.01112 -0.00830 46 4ZZ 0.03188 -0.00996 0.00002 0.02465 -0.03488 47 4XY 0.01917 0.02336 -0.01059 0.00715 0.00460 48 4XZ 0.01301 -0.00385 -0.00469 0.00062 0.05683 49 4YZ 0.01613 -0.00190 0.01644 0.00570 0.00772 50 6 C 1S -0.02743 0.00965 -0.00121 -0.00113 0.01507 51 2S -0.16878 0.00170 0.00110 0.00811 -0.02206 52 2PX -0.30798 -0.16679 -0.16558 -0.12816 -0.11569 53 2PY -0.18673 0.30644 0.49975 0.42023 -0.05821 54 2PZ 0.15905 -0.01403 -0.03285 -0.10433 -0.21421 55 3S 0.12417 -0.00369 -0.07573 -0.72553 -0.24288 56 3PX 0.43017 0.29681 0.09296 0.57838 0.25870 57 3PY 0.22255 -0.49378 -0.86406 -0.98147 0.15825 58 3PZ -0.24180 0.14436 0.21073 0.65203 0.89385 59 4XX -0.05863 0.02383 -0.01255 -0.01228 0.02014 60 4YY 0.02361 -0.01233 0.00358 0.01170 -0.00803 61 4ZZ -0.03145 -0.00579 0.00300 -0.02248 -0.02427 62 4XY -0.02986 -0.01467 0.00420 -0.00558 0.01623 63 4XZ -0.01523 -0.00073 0.00147 -0.00165 0.05508 64 4YZ 0.00291 0.00032 -0.01737 -0.00074 0.01433 65 7 H 1S 0.16126 0.00208 0.01239 0.04026 0.17925 66 2S -0.01303 -0.06815 0.04378 0.21568 -0.89666 67 8 C 1S -0.02717 0.00962 0.00039 -0.00127 0.01557 68 2S -0.16576 0.00236 -0.00109 0.00673 -0.02208 69 2PX -0.28107 -0.14675 0.18042 -0.14017 -0.15608 70 2PY -0.20264 0.25045 -0.52923 0.42877 -0.03996 71 2PZ -0.19545 -0.03897 0.04455 0.04298 0.19868 72 3S 0.11914 0.00480 0.07488 -0.72689 -0.24872 73 3PX 0.38222 0.29617 -0.15126 0.67405 0.42838 74 3PY 0.24476 -0.40782 0.92772 -1.03293 0.08023 75 3PZ 0.29172 -0.03213 0.11893 -0.45221 -0.86632 76 4XX -0.06206 0.02375 0.00952 -0.01347 0.03489 77 4YY 0.02208 -0.01309 -0.00524 0.01163 -0.01053 78 4ZZ -0.02560 -0.00422 0.00121 -0.02162 -0.03654 79 4XY -0.02691 -0.01418 0.00062 -0.00523 0.01425 80 4XZ 0.01153 0.00819 0.00318 0.00397 -0.04456 81 4YZ -0.01320 -0.00399 -0.01710 -0.00371 -0.01371 82 9 H 1S 0.16314 0.00173 -0.01135 0.04038 0.17481 83 2S -0.01264 -0.07410 -0.03748 0.21663 -0.87645 84 10 C 1S -0.03863 -0.01535 0.00071 0.00085 -0.03102 85 2S -0.37031 0.05107 -0.00218 -0.08038 0.09993 86 2PX 0.14865 0.21780 -0.01298 0.24619 0.51585 87 2PY -0.17483 -0.56250 0.03121 -0.36630 0.27235 88 2PZ 0.01923 0.04556 0.02009 0.03836 0.02962 89 3S 0.16641 0.03763 -0.00313 0.73948 0.52610 90 3PX -0.14580 -0.55517 0.00856 -1.00775 -2.02330 91 3PY 0.21649 0.88210 -0.03866 0.83140 -0.84884 92 3PZ -0.02664 -0.07819 0.21642 -0.12523 -0.13224 93 4XX -0.07546 -0.01691 0.00250 -0.00173 -0.03184 94 4YY 0.04341 0.01600 0.00109 -0.00473 0.01858 95 4ZZ -0.08892 -0.00012 -0.00352 0.01200 0.05095 96 4XY -0.03382 0.00080 -0.00267 0.00242 -0.02870 97 4XZ 0.00266 -0.00237 -0.00985 -0.00144 -0.00669 98 4YZ -0.00988 0.00055 0.02460 0.00101 -0.00071 99 11 H 1S -0.15456 0.01510 -0.01327 -0.03463 0.16544 100 2S 0.01782 -0.07422 -0.03719 -0.20402 -0.68034 101 12 H 1S -0.15360 0.01621 0.01332 -0.03451 0.16860 102 2S 0.01908 -0.06861 0.04355 -0.20440 -0.69779 51 52 53 54 55 V V V V V Eigenvalues -- 0.83989 0.84035 0.86238 0.86297 0.93545 1 1 H 1S 0.24229 -0.02221 0.27676 0.24451 0.24845 2 2S -1.82207 0.17544 -0.67362 -0.61126 -0.75482 3 2 H 1S -0.16633 0.01855 -0.27365 -0.24074 0.24422 4 2S 1.49292 -0.15725 0.65501 0.58913 -0.70751 5 3 C 1S -0.00695 0.00073 -0.01708 -0.01517 -0.00403 6 2S 0.04934 -0.00418 0.22713 0.20176 -0.35788 7 2PX -0.57635 0.05961 -0.26499 -0.22463 0.34773 8 2PY 0.10135 -0.00974 0.01408 0.00681 0.02095 9 2PZ -0.05115 0.02341 0.05291 -0.10511 0.02667 10 3S 2.26519 -0.23880 -0.71500 -0.62059 0.93187 11 3PX 2.97118 -0.32756 0.21107 0.11156 -0.36002 12 3PY -0.07589 0.01754 -0.07889 -0.01841 0.03818 13 3PZ 0.26818 0.15825 -0.55784 0.66076 -0.02000 14 4XX 0.01359 -0.01188 -0.09162 -0.08735 0.03621 15 4YY -0.00992 0.00185 0.04153 0.03774 -0.02918 16 4ZZ 0.06726 0.00261 0.05925 0.05828 -0.06204 17 4XY 0.00769 0.00111 -0.01335 -0.01079 0.00451 18 4XZ 0.00108 0.06945 -0.03790 0.01241 0.00994 19 4YZ 0.00572 0.01046 -0.00619 0.00681 -0.00116 20 4 C 1S 0.00292 0.02947 -0.02671 0.00785 -0.00082 21 2S 0.05510 -0.07199 0.27744 -0.09950 -0.35449 22 2PX 0.22569 0.26874 -0.35526 -0.04696 0.24198 23 2PY -0.03087 0.01729 -0.01313 0.00189 0.02491 24 2PZ -0.39790 -0.41887 0.46413 -0.11635 -0.34410 25 3S -2.31957 -0.47435 0.38265 0.46833 0.78406 26 3PX -1.43812 -1.15005 1.13793 0.72278 -0.38471 27 3PY 0.11957 -0.14021 0.11375 0.12900 -0.05993 28 3PZ 2.46381 1.52285 -1.32845 0.26085 0.55829 29 4XX -0.03373 -0.04382 0.04363 0.02416 -0.03199 30 4YY 0.01839 -0.02783 0.05018 -0.02236 -0.03141 31 4ZZ -0.04406 0.04388 -0.04992 0.00010 0.00457 32 4XY -0.01851 -0.00555 0.00592 0.00282 0.00609 33 4XZ 0.00914 -0.03435 0.11276 -0.05119 -0.05968 34 4YZ -0.00085 0.00054 0.01059 -0.01417 -0.01418 35 5 C 1S -0.00281 -0.02968 0.00432 -0.02738 -0.00083 36 2S 0.06439 0.06204 -0.06257 0.28897 -0.35703 37 2PX 0.11367 -0.22070 -0.10218 -0.25775 0.17959 38 2PY -0.00754 -0.05371 0.00516 -0.05524 0.05555 39 2PZ 0.33763 -0.53939 0.03777 -0.52368 0.37424 40 3S -2.18424 0.93177 0.52872 0.28599 0.79993 41 3PX -0.79437 1.05308 0.88102 0.77418 -0.29311 42 3PY -0.04695 0.29402 0.14106 0.21672 -0.10965 43 3PZ -2.30466 2.20317 0.06436 1.47794 -0.60052 44 4XX -0.02150 0.05699 0.01792 0.07205 -0.04843 45 4YY 0.02269 0.02352 -0.01368 0.05030 -0.02870 46 4ZZ -0.05468 -0.04081 0.00382 -0.07947 0.01819 47 4XY -0.01737 0.00736 0.00488 -0.00105 0.00789 48 4XZ -0.00697 -0.01538 0.04144 -0.09380 0.04777 49 4YZ -0.00974 -0.00503 0.01494 -0.02374 0.01926 50 6 C 1S -0.00634 -0.02929 -0.00444 0.02716 -0.00078 51 2S -0.03919 0.07314 0.06324 -0.28788 -0.36567 52 2PX 0.15902 0.18418 -0.09085 -0.24187 -0.16346 53 2PY 0.12235 0.08333 -0.04143 -0.11611 -0.06459 54 2PZ 0.48491 0.45358 0.04520 -0.51469 -0.37650 55 3S 2.40000 0.46677 -0.51977 -0.27986 0.86035 56 3PX -0.94579 -0.85917 0.85779 0.75122 0.21693 57 3PY -0.65872 -0.30518 0.24326 0.29360 0.07261 58 3PZ -2.90112 -1.67284 0.04060 1.45488 0.60718 59 4XX 0.03202 0.05096 -0.01421 -0.07237 -0.04114 60 4YY -0.01875 0.02773 0.01082 -0.04878 -0.03635 61 4ZZ 0.05160 -0.05072 -0.00427 0.07859 0.01830 62 4XY 0.00852 0.00637 -0.01500 0.00087 -0.00720 63 4XZ -0.00729 -0.01446 -0.04374 0.09019 0.05243 64 4YZ 0.00392 -0.01138 -0.00643 0.03474 0.00912 65 7 H 1S 0.07807 0.32074 -0.41788 0.12232 0.27434 66 2S -1.22432 -1.37642 1.55580 -0.17268 -0.90534 67 8 C 1S -0.00022 0.02976 0.02643 -0.00811 -0.00098 68 2S -0.05710 -0.06209 -0.27659 0.10083 -0.37200 69 2PX 0.18416 -0.30271 -0.33800 -0.03535 -0.22959 70 2PY 0.06793 -0.05802 -0.07665 -0.03483 -0.03230 71 2PZ -0.36161 0.49803 0.46334 -0.11965 0.34804 72 3S 2.25459 -0.93249 -0.37616 -0.45890 0.88261 73 3PX -1.18794 1.40134 1.10897 0.69519 0.32685 74 3PY -0.36632 0.23959 0.20187 0.21508 0.02029 75 3PZ 2.36709 -2.01504 -1.31558 0.27965 -0.56399 76 4XX 0.02094 -0.04921 -0.04434 -0.02121 -0.02439 77 4YY -0.02426 -0.02446 -0.05093 0.01824 -0.03754 78 4ZZ 0.06050 0.03379 0.05164 0.00159 0.00159 79 4XY 0.00710 -0.00877 -0.00513 -0.01154 -0.01117 80 4XZ -0.00550 -0.03176 -0.10933 0.05477 -0.06003 81 4YZ 0.00367 -0.00557 -0.02230 0.00590 -0.00562 82 9 H 1S 0.01647 -0.33379 0.06878 -0.42890 0.27150 83 2S -0.93968 1.60984 0.03472 1.55688 -0.90186 84 10 C 1S 0.01360 -0.00131 0.01761 0.01581 -0.00401 85 2S -0.06052 0.00648 -0.22336 -0.19809 -0.38834 86 2PX -0.59780 0.05855 -0.24588 -0.20834 -0.34026 87 2PY -0.37053 0.03460 -0.11260 -0.10976 -0.12723 88 2PZ -0.03477 -0.01456 0.06126 -0.09855 -0.02426 89 3S -2.44015 0.23552 0.69162 0.59465 1.01849 90 3PX 3.13908 -0.28856 0.21032 0.11689 0.36791 91 3PY 1.46060 -0.14959 0.09075 0.14681 0.19256 92 3PZ 0.17283 -0.20284 -0.56937 0.65680 0.02836 93 4XX -0.01133 -0.00916 0.07775 0.07537 0.02662 94 4YY 0.00934 0.00080 -0.02711 -0.02479 -0.02268 95 4ZZ -0.07607 0.01586 -0.05975 -0.05924 -0.06373 96 4XY 0.00331 0.00132 0.05223 0.04479 0.02435 97 4XZ 0.01351 0.06652 0.03535 -0.01587 0.00775 98 4YZ -0.00212 0.02019 0.00680 -0.00275 -0.00020 99 11 H 1S -0.11891 -0.31989 -0.07168 0.42491 0.27176 100 2S 1.41166 1.37280 -0.02383 -1.54221 -0.89435 101 12 H 1S -0.04979 0.33400 0.41366 -0.12624 0.27296 102 2S 1.09872 -1.61306 -1.54020 0.19009 -0.90019 56 57 58 59 60 V V V V V Eigenvalues -- 0.93662 0.94531 0.95530 1.07271 1.08478 1 1 H 1S 0.00367 0.07771 -0.00053 -0.28125 -0.00509 2 2S 0.00861 0.39734 -0.00271 -0.47581 -0.00348 3 2 H 1S -0.00128 -0.06770 -0.00147 -0.40433 0.01266 4 2S -0.01374 -0.42507 -0.00778 -0.59588 0.01745 5 3 C 1S -0.00032 -0.01649 -0.00015 -0.03730 0.00061 6 2S -0.02277 -0.89562 -0.00937 -1.01947 0.01091 7 2PX -0.03741 0.07441 -0.04244 0.10617 -0.01994 8 2PY 0.02119 -0.00299 0.02294 -0.04270 0.00769 9 2PZ 0.47508 -0.00958 0.51535 0.01164 0.14652 10 3S 0.08915 3.58650 0.03035 4.04295 -0.07787 11 3PX 0.23635 -0.12955 0.35752 -0.40654 0.11696 12 3PY -0.12525 -0.02431 -0.19022 0.13178 -0.04875 13 3PZ -2.80786 0.09385 -4.22983 -0.02283 -1.03911 14 4XX 0.00780 -0.13513 0.00971 -0.15993 0.01312 15 4YY -0.00125 0.00901 -0.00113 0.01243 0.00016 16 4ZZ -0.00981 -0.00143 -0.01000 0.01205 -0.01162 17 4XY -0.00234 -0.01890 -0.00198 0.06310 -0.00626 18 4XZ -0.07097 -0.01003 -0.07316 -0.02102 -0.06342 19 4YZ -0.01544 -0.00174 -0.01527 0.00592 0.00340 20 4 C 1S -0.01300 -0.00784 -0.00035 0.01778 -0.03541 21 2S -0.77329 -0.43104 -0.00515 0.53260 -0.99821 22 2PX 0.22540 -0.31933 0.42489 -0.12894 -0.03258 23 2PY 0.03691 -0.10221 0.07790 -0.01437 -0.02424 24 2PZ 0.06994 -0.25484 0.28772 -0.07699 -0.08308 25 3S 3.15586 1.77845 -0.03085 -1.81414 3.75056 26 3PX -1.17684 2.01815 -3.47345 0.96144 0.43403 27 3PY -0.22045 0.52547 -0.68618 0.10628 0.18546 28 3PZ -0.64610 1.43436 -2.37773 0.54752 0.35684 29 4XX -0.06438 0.03149 -0.05888 0.06095 -0.01354 30 4YY 0.00715 0.00690 -0.00190 -0.01073 0.00474 31 4ZZ -0.05146 -0.09751 0.05905 0.01816 -0.11453 32 4XY -0.00561 0.01010 -0.01492 0.01666 -0.00368 33 4XZ 0.07576 0.01233 0.02576 -0.04567 0.05725 34 4YZ 0.01268 -0.00372 0.00973 -0.06064 -0.00192 35 5 C 1S 0.01259 -0.00858 0.00026 0.01869 0.03490 36 2S 0.74867 -0.46980 0.00083 0.56447 0.97630 37 2PX -0.24944 -0.34164 -0.47559 -0.13592 0.04702 38 2PY -0.03468 -0.07993 -0.05676 -0.00678 0.01705 39 2PZ 0.04726 0.19622 0.21803 0.05196 -0.08602 40 3S -3.05778 1.93578 0.05753 -1.91623 -3.72170 41 3PX 1.37347 2.11939 3.87521 0.97343 -0.54852 42 3PY 0.18498 0.39774 0.50663 0.05007 -0.15978 43 3PZ -0.51043 -1.04664 -1.80196 -0.34808 0.32817 44 4XX 0.04274 0.02856 0.04861 0.04628 -0.00181 45 4YY -0.00464 0.00728 0.00318 -0.00124 -0.00410 46 4ZZ 0.06711 -0.10037 -0.05054 0.02731 0.12633 47 4XY 0.00988 0.00941 0.01693 0.01026 0.00537 48 4XZ 0.07401 0.00840 0.04665 0.05157 0.03409 49 4YZ 0.02064 -0.00640 0.00680 0.06524 0.00730 50 6 C 1S -0.01253 0.00842 0.00034 0.01901 0.03493 51 2S -0.75036 0.45591 0.00666 0.52354 0.98664 52 2PX -0.24404 -0.36159 0.45676 0.14619 -0.05463 53 2PY -0.06643 -0.04798 0.11775 0.04821 0.00482 54 2PZ 0.04775 0.18763 -0.21716 -0.00613 0.07648 55 3S 3.06578 -1.90059 0.02457 -2.14486 -3.70104 56 3PX 1.33937 2.18857 -3.75294 -0.70934 0.54182 57 3PY 0.34000 0.39771 -0.91666 -0.20465 0.03006 58 3PZ -0.52113 -1.05750 1.80650 0.19614 -0.28890 59 4XX -0.03814 -0.03299 0.04875 0.03663 0.00093 60 4YY -0.00077 -0.00639 0.00251 -0.00046 -0.00497 61 4ZZ -0.06650 0.10179 -0.04925 0.02874 0.12588 62 4XY -0.02252 -0.00411 0.01498 0.02163 0.00111 63 4XZ -0.07257 -0.00781 0.04729 0.07759 0.02961 64 4YZ -0.02181 0.00331 0.00569 -0.01739 0.02332 65 7 H 1S -0.06226 -0.03444 -0.00051 0.15365 -0.25092 66 2S -0.38147 -0.18438 -0.01389 0.25328 -0.49616 67 8 C 1S 0.01287 0.00766 -0.00020 0.01813 -0.03543 68 2S 0.76849 0.41740 0.00212 0.49685 -0.99288 69 2PX 0.21655 -0.32775 -0.41683 0.14604 0.03327 70 2PY 0.06833 -0.06853 -0.14061 0.05011 0.00123 71 2PZ 0.07130 -0.24424 -0.28546 0.03348 0.08972 72 3S -3.14909 -1.74282 -0.05035 -2.03822 3.78548 73 3PX -1.13791 1.98278 3.41629 -0.71994 -0.48848 74 3PY -0.36735 0.50988 1.10898 -0.23999 -0.06712 75 3PZ -0.64488 1.38875 2.37078 -0.34621 -0.39027 76 4XX 0.05898 -0.03362 -0.06026 0.06015 -0.01525 77 4YY -0.00211 -0.00563 -0.00157 0.00254 0.00713 78 4ZZ 0.05091 0.09627 0.06118 -0.00115 -0.11416 79 4XY 0.01844 -0.00581 -0.01291 0.01157 0.00064 80 4XZ -0.07706 -0.01524 0.02575 -0.07116 0.05575 81 4YZ -0.01212 0.00770 0.00944 0.02223 0.01021 82 9 H 1S 0.06318 -0.03760 0.00119 0.15867 0.24957 83 2S 0.36182 -0.19921 0.01459 0.26783 0.49723 84 10 C 1S 0.00033 0.01654 0.00011 -0.03701 0.00061 85 2S 0.02131 0.88778 0.00348 -1.07375 0.01871 86 2PX -0.04006 0.05550 0.04335 -0.01842 0.00816 87 2PY 0.02196 0.02211 -0.02388 -0.03233 -0.00921 88 2PZ 0.47544 -0.00466 -0.51569 -0.00029 -0.14894 89 3S -0.08473 -3.57376 -0.02769 3.80992 -0.03796 90 3PX 0.23853 -0.11697 -0.35733 0.01842 -0.06538 91 3PY -0.12769 0.00638 0.19424 0.08033 0.05855 92 3PZ -2.80895 0.03163 4.23791 -0.01557 1.04994 93 4XX -0.00765 0.12531 0.01170 -0.09416 0.00977 94 4YY 0.00147 0.00172 -0.00140 -0.03774 -0.00305 95 4ZZ 0.00923 -0.00107 -0.00998 -0.00688 -0.00449 96 4XY 0.00298 0.05009 -0.00173 -0.09161 0.00053 97 4XZ 0.07068 0.00896 -0.07229 -0.00488 -0.05707 98 4YZ 0.01717 0.00370 -0.01634 -0.00663 -0.03140 99 11 H 1S -0.06102 0.04287 0.00327 0.17388 0.24617 100 2S -0.36609 0.17395 0.02062 0.31855 0.48947 101 12 H 1S 0.06301 0.04025 -0.00052 0.16495 -0.25269 102 2S 0.37267 0.15935 -0.01447 0.30036 -0.50223 61 62 63 64 65 V V V V V Eigenvalues -- 1.09901 1.12696 1.20053 1.27464 1.28722 1 1 H 1S -0.54654 0.00443 0.32476 -0.00118 0.51465 2 2S -0.73989 0.00405 0.34901 -0.00315 0.74454 3 2 H 1S 0.51768 -0.00278 -0.36507 -0.00224 0.44120 4 2S 0.63222 -0.00080 -0.38560 -0.00171 0.62049 5 3 C 1S -0.00454 -0.00009 -0.00823 0.00004 -0.03646 6 2S -0.40300 0.00880 -0.58132 0.00129 -0.81488 7 2PX -0.40614 0.00373 -0.15498 0.00075 -0.16475 8 2PY 0.04003 0.00109 -0.08438 -0.00076 0.07355 9 2PZ -0.03764 0.01486 -0.00972 -0.00862 -0.01667 10 3S -0.84681 0.01907 0.03014 -0.00668 3.39336 11 3PX 1.73613 -0.13067 -1.03748 -0.05715 2.82727 12 3PY -0.07070 0.06234 0.12980 0.02390 0.25846 13 3PZ 0.17201 1.46128 -0.08037 0.55926 0.21662 14 4XX 0.05479 0.00917 -0.07440 -0.00586 -0.01144 15 4YY 0.01722 0.00584 0.04092 -0.02506 -0.00312 16 4ZZ -0.10807 -0.01400 -0.04439 0.03096 -0.03602 17 4XY -0.11364 -0.00771 0.04675 0.03116 -0.21572 18 4XZ 0.02184 -0.06434 -0.00563 0.03602 0.01224 19 4YZ -0.01546 0.07407 0.00161 -0.32505 -0.02235 20 4 C 1S 0.00338 -0.00136 0.01072 0.00127 0.01948 21 2S -0.14385 -0.30759 0.48118 -0.06997 0.44959 22 2PX -0.13629 -0.21640 -0.01380 -0.06161 0.19930 23 2PY -0.01822 -0.01652 0.01956 -0.00594 0.03165 24 2PZ 0.19989 0.33040 -0.00349 0.08617 0.02404 25 3S -1.19016 -1.21759 -0.85794 -0.50338 -1.77481 26 3PX -0.83350 1.34015 0.53362 0.42131 -0.68360 27 3PY -0.01144 0.19373 -0.17327 0.06357 -0.04473 28 3PZ -1.01933 -0.63328 -1.47328 -0.14974 1.30222 29 4XX 0.00554 -0.05215 0.03003 -0.11422 0.03530 30 4YY 0.02480 0.01191 -0.02047 0.10991 0.06290 31 4ZZ -0.05382 0.01004 0.06160 0.00003 -0.06770 32 4XY -0.01819 -0.09330 0.00758 0.23681 0.11159 33 4XZ -0.06080 -0.05312 -0.05578 -0.06606 -0.01821 34 4YZ 0.04117 -0.05123 -0.03145 0.18025 0.09915 35 5 C 1S 0.00266 0.00111 0.01066 -0.00131 0.01958 36 2S -0.16530 0.30193 0.48560 0.06953 0.45202 37 2PX -0.09751 0.15717 -0.01263 0.04403 0.20192 38 2PY -0.03562 0.04545 0.02261 0.01341 0.03010 39 2PZ -0.20775 0.36374 0.00346 0.09436 0.00986 40 3S -1.07643 1.25335 -0.83376 0.50462 -1.77915 41 3PX -1.00257 -1.18513 0.25106 -0.38475 -0.42810 42 3PY 0.07037 -0.24909 -0.04728 -0.07641 -0.15987 43 3PZ 0.82750 -0.88530 1.54506 -0.20175 -1.40812 44 4XX -0.01244 0.06691 0.01517 0.12647 0.02958 45 4YY 0.01681 -0.01803 -0.01534 -0.08488 0.04770 46 4ZZ -0.03037 -0.01980 0.07165 -0.03728 -0.04664 47 4XY -0.00261 0.09679 0.00707 -0.26945 0.12856 48 4XZ 0.06832 -0.04932 0.04605 -0.01474 0.02511 49 4YZ -0.05107 -0.03262 0.03701 0.14538 -0.08678 50 6 C 1S 0.00131 -0.00116 -0.01244 0.00114 0.01505 51 2S 0.28176 -0.30357 -0.52987 -0.07287 0.30765 52 2PX -0.08076 0.14979 0.01108 0.04611 -0.18304 53 2PY -0.02853 0.06594 -0.02055 0.01803 -0.05244 54 2PZ -0.21308 0.36408 0.00610 0.09360 0.01390 55 3S 0.64398 -1.25070 1.00952 -0.49064 -1.34083 56 3PX -1.07499 -1.12155 0.14855 -0.41245 0.47185 57 3PY -0.40593 -0.36087 0.30851 -0.12443 0.21114 58 3PZ 0.99751 -0.89544 1.41038 -0.19645 1.25105 59 4XX 0.02693 -0.11875 -0.02309 0.08554 0.11283 60 4YY -0.02658 0.06395 0.01616 -0.09664 -0.01884 61 4ZZ 0.03915 0.02549 -0.06834 0.00657 -0.07272 62 4XY 0.00853 0.03343 -0.00724 -0.27574 -0.09875 63 4XZ -0.03051 0.05052 -0.05344 -0.01161 0.00666 64 4YZ -0.06024 -0.01639 -0.01176 0.14793 0.08803 65 7 H 1S 0.12792 0.36353 0.50520 0.10979 -0.21158 66 2S 0.28798 0.62529 0.66763 0.18485 -0.31098 67 8 C 1S 0.00282 0.00100 -0.01267 -0.00141 0.01483 68 2S 0.32018 0.29973 -0.52961 0.06670 0.30700 69 2PX -0.12229 -0.21098 0.00852 -0.06077 -0.17874 70 2PY -0.01075 -0.03329 -0.02013 -0.00961 -0.05443 71 2PZ 0.20329 0.33289 0.00121 0.08581 -0.03956 72 3S 0.52774 1.25430 1.04966 0.51743 -1.31430 73 3PX -0.85931 1.29286 0.42054 0.43948 0.71622 74 3PY -0.49796 0.29505 0.19001 0.10846 0.11144 75 3PZ -1.15431 -0.65018 -1.38020 -0.12341 -1.14652 76 4XX 0.02117 0.09858 -0.03968 -0.07749 0.10746 77 4YY -0.01868 -0.06676 0.01655 0.12224 -0.03306 78 4ZZ 0.04160 -0.00256 -0.05228 -0.04074 -0.05324 79 4XY 0.00015 -0.02502 -0.00326 0.24456 -0.07897 80 4XZ 0.02602 0.07714 0.06160 -0.04656 0.03730 81 4YZ 0.06592 -0.01800 0.00017 0.18060 -0.10682 82 9 H 1S 0.11540 -0.37393 0.50070 -0.10613 -0.21116 83 2S 0.25837 -0.64034 0.66126 -0.17985 -0.31441 84 10 C 1S -0.00562 0.00051 0.01175 0.00027 -0.03142 85 2S 0.11073 0.00108 0.67352 0.00549 -0.70759 86 2PX -0.36283 0.00344 -0.18326 -0.00024 0.15458 87 2PY -0.20251 0.00276 -0.00680 -0.00130 0.14482 88 2PZ -0.01867 0.01623 -0.01581 -0.01083 0.00557 89 3S 1.93622 -0.05904 -0.38667 -0.02120 2.72531 90 3PX 1.43944 -0.12411 -0.67151 -0.03876 -2.75500 91 3PY 0.73476 0.06588 -0.45212 0.03168 -0.97278 92 3PZ 0.06882 1.43585 -0.01370 0.59848 -0.16409 93 4XX -0.01280 -0.00336 0.04702 -0.01447 -0.12689 94 4YY -0.09309 0.00837 -0.00845 -0.02469 0.14122 95 4ZZ 0.10770 -0.00492 0.04628 0.03955 -0.05436 96 4XY -0.09666 -0.00552 0.06077 0.03119 0.14845 97 4XZ -0.00641 0.02782 -0.00318 0.09901 -0.01400 98 4YZ 0.00379 0.09647 0.00926 -0.30894 0.00203 99 11 H 1S -0.10639 0.37355 -0.48419 0.10832 -0.23318 100 2S -0.21509 0.64012 -0.64674 0.18343 -0.33246 101 12 H 1S -0.10661 -0.36482 -0.48853 -0.10882 -0.23720 102 2S -0.21818 -0.62778 -0.65407 -0.18368 -0.33449 66 67 68 69 70 V V V V V Eigenvalues -- 1.41271 1.43499 1.49220 1.51538 1.55101 1 1 H 1S -0.12497 0.01453 -0.00009 -0.00094 0.17918 2 2S -0.27833 0.02781 -0.00097 -0.00508 0.29626 3 2 H 1S -0.12224 0.01201 -0.00042 0.00217 -0.00597 4 2S -0.27743 0.02350 -0.00026 0.00740 0.00398 5 3 C 1S -0.00205 0.00024 -0.00016 -0.00057 -0.02052 6 2S -0.08050 0.00889 -0.00222 -0.01083 -0.25900 7 2PX 0.05718 -0.02862 -0.00318 -0.00145 0.07326 8 2PY 0.01448 0.01132 0.00161 -0.00031 0.10450 9 2PZ 0.03286 0.28082 0.03951 -0.00022 0.00152 10 3S 0.27303 -0.03659 0.01502 0.06795 2.31856 11 3PX -0.50970 0.03908 -0.01236 0.04638 0.77047 12 3PY -0.01856 0.00543 0.00984 -0.00007 0.03732 13 3PZ -0.03067 0.01905 0.19774 -0.06941 0.06545 14 4XX 0.00081 -0.01422 -0.01078 0.00006 -0.02473 15 4YY -0.03689 0.00979 -0.03458 -0.00947 -0.08253 16 4ZZ 0.03435 0.00450 0.04534 0.00965 0.08337 17 4XY -0.25215 0.02270 0.04199 0.01270 -0.40663 18 4XZ 0.01733 0.08660 0.07327 0.00527 0.00674 19 4YZ -0.01098 0.07133 -0.43936 -0.12212 -0.02539 20 4 C 1S 0.00501 0.02960 0.00164 0.00008 0.01308 21 2S 0.07377 0.62355 0.06169 0.00996 0.31661 22 2PX -0.05045 0.01077 -0.00868 -0.02436 0.08879 23 2PY 0.05020 -0.04702 0.07575 0.11187 0.08303 24 2PZ -0.04362 -0.24474 -0.04819 -0.02706 -0.03640 25 3S -0.43062 -2.54341 -0.22077 -0.02811 -1.47754 26 3PX 0.02167 -1.79480 -0.07657 -0.06693 -0.31050 27 3PY 0.01991 -0.17642 0.11306 -0.05637 -0.04774 28 3PZ 0.18649 2.78200 0.60222 0.07357 1.05957 29 4XX 0.10192 -0.01639 -0.02097 0.11655 0.06117 30 4YY -0.08040 -0.01303 0.03867 -0.07322 -0.05419 31 4ZZ -0.02049 0.04820 -0.01752 -0.04462 -0.02465 32 4XY -0.28712 0.03363 0.06263 -0.28179 -0.12913 33 4XZ -0.00934 0.07125 -0.03641 -0.03267 0.01548 34 4YZ 0.24417 -0.07129 0.29138 0.34116 0.20556 35 5 C 1S -0.00131 -0.03017 -0.00143 0.00104 0.01313 36 2S -0.05814 -0.62634 -0.05700 0.00993 0.32035 37 2PX -0.04848 0.04313 0.01629 0.02779 0.08226 38 2PY 0.05844 0.01512 -0.07902 -0.11370 0.08729 39 2PZ -0.01805 -0.24670 -0.03904 -0.01270 0.04664 40 3S 0.11716 2.59098 0.19318 -0.11513 -1.48214 41 3PX 0.29945 1.25736 -0.03392 0.02011 -0.12925 42 3PY 0.08676 0.41984 -0.06186 0.05421 -0.14452 43 3PZ 0.42594 3.01211 0.60294 0.01885 -1.11109 44 4XX 0.08944 -0.02672 0.03069 -0.09853 0.06253 45 4YY -0.11807 0.02784 0.00330 0.12657 -0.08691 46 4ZZ 0.02489 -0.01962 -0.03416 -0.02689 0.00639 47 4XY -0.23607 0.03521 -0.11731 0.21140 -0.09269 48 4XZ 0.06591 0.06789 -0.01955 -0.07674 0.00670 49 4YZ -0.29016 -0.02273 0.27679 0.37713 -0.22161 50 6 C 1S -0.00410 -0.02984 -0.00158 -0.00177 -0.00967 51 2S -0.11048 -0.62227 -0.05794 -0.02476 -0.25231 52 2PX 0.01962 -0.05027 0.01664 -0.02224 0.04228 53 2PY 0.07925 0.02187 -0.07893 0.11026 -0.03525 54 2PZ 0.01217 0.24512 0.04752 -0.01946 0.05714 55 3S 0.46023 2.54581 0.22355 0.17778 1.14571 56 3PX -0.35489 -1.23147 0.07301 0.01500 0.04432 57 3PY -0.11161 -0.49162 -0.11064 -0.05385 0.06021 58 3PZ -0.59702 -2.99251 -0.59613 -0.06859 -0.67937 59 4XX -0.09715 0.00477 -0.05131 -0.07614 -0.03164 60 4YY 0.13087 0.00236 0.02475 0.12913 0.01476 61 4ZZ -0.03812 -0.02551 0.02640 -0.05411 0.03099 62 4XY 0.22998 -0.04657 0.09847 0.22235 0.07720 63 4XZ -0.09363 0.06202 0.08804 -0.10926 0.11839 64 4YZ 0.29620 0.03395 -0.28279 0.35574 -0.26176 65 7 H 1S 0.02091 -0.55995 -0.10401 -0.01070 -0.05688 66 2S -0.01122 -0.99695 -0.18575 -0.03861 -0.24911 67 8 C 1S 0.00219 0.02983 0.00131 0.00066 -0.00990 68 2S 0.02232 0.62768 0.05338 0.00621 -0.25467 69 2PX 0.02308 0.00270 -0.02388 0.02319 0.05059 70 2PY 0.07609 -0.01576 0.08287 -0.11113 -0.04008 71 2PZ 0.03524 0.24824 0.03631 -0.00573 -0.04548 72 3S -0.07828 -2.57999 -0.19535 -0.03971 1.17020 73 3PX -0.10132 1.79723 0.02574 -0.04008 -0.07071 74 3PY -0.01336 0.24548 0.05702 0.04152 0.12192 75 3PZ -0.03201 -2.79956 -0.59603 -0.02801 0.68839 76 4XX -0.12122 0.00228 0.02154 0.10330 0.00464 77 4YY 0.08689 -0.01250 -0.06877 -0.07542 0.05722 78 4ZZ 0.03445 0.02892 0.04738 -0.02674 -0.04804 79 4XY 0.28887 -0.01653 -0.03758 -0.28724 0.02099 80 4XZ 0.05802 0.03784 0.09750 -0.07068 -0.12219 81 4YZ -0.24823 0.09833 -0.28730 0.32431 0.26653 82 9 H 1S 0.13099 0.54776 0.10394 0.00837 -0.06068 83 2S 0.17897 0.98419 0.18432 0.02918 -0.25776 84 10 C 1S 0.00116 0.00000 0.00009 0.00046 0.01255 85 2S -0.02221 0.00298 0.00212 0.00942 0.09945 86 2PX -0.05327 0.02994 0.00347 0.00003 0.17754 87 2PY -0.00197 -0.01305 -0.00232 -0.00129 -0.08530 88 2PZ -0.03279 -0.28086 -0.03938 -0.00836 0.02023 89 3S -0.13031 -0.00338 -0.01431 -0.06150 -1.65197 90 3PX 0.62138 -0.05988 0.02362 0.03736 -0.16815 91 3PY 0.22206 -0.02170 -0.00742 0.00656 -0.09580 92 3PZ 0.03490 -0.01773 -0.20110 -0.07916 -0.00009 93 4XX -0.18091 0.00286 0.01933 -0.00633 0.37856 94 4YY 0.15106 -0.01722 0.03262 -0.00832 -0.27207 95 4ZZ 0.02895 0.01454 -0.05195 0.01434 -0.08399 96 4XY 0.20682 -0.01556 -0.04423 0.00944 -0.40098 97 4XZ -0.01884 0.11004 -0.11489 0.04348 0.06510 98 4YZ 0.00902 -0.02338 0.43542 -0.09525 -0.02621 99 11 H 1S 0.14073 0.54723 0.10138 0.00848 -0.02667 100 2S 0.20524 0.98308 0.18150 0.00202 0.09735 101 12 H 1S 0.02882 -0.56138 -0.10152 -0.00837 -0.02421 102 2S 0.00944 -1.00068 -0.18012 0.00419 0.10063 71 72 73 74 75 V V V V V Eigenvalues -- 1.57681 1.75695 1.79017 1.80553 1.85400 1 1 H 1S 0.34804 -0.11599 0.00343 -0.51009 -0.34224 2 2S 0.62691 -0.01583 0.00410 -1.35202 -0.04592 3 2 H 1S 0.39313 -0.16722 -0.00290 0.50430 -0.30213 4 2S 0.67055 -0.14949 -0.00371 1.28411 0.06749 5 3 C 1S -0.00898 -0.01238 0.00008 -0.06879 -0.01300 6 2S -0.23486 -0.19141 0.00098 -1.08608 0.10263 7 2PX -0.15145 -0.08763 0.01969 -0.03309 -0.00166 8 2PY -0.11035 0.00295 -0.01014 0.03738 0.00813 9 2PZ -0.00726 -0.00748 -0.22719 -0.00465 -0.00086 10 3S 0.58610 -0.09444 -0.00751 9.91306 0.64840 11 3PX 1.86250 -0.29094 -0.03412 6.17488 0.17759 12 3PY -0.00010 0.04155 0.01169 0.47603 0.10843 13 3PZ 0.14521 -0.02424 0.26431 0.49801 0.01216 14 4XX 0.01651 0.17365 -0.05058 -0.08167 0.34672 15 4YY 0.05589 -0.42340 0.00486 0.11395 0.00892 16 4ZZ -0.06629 0.13610 0.04592 0.05884 -0.30473 17 4XY 0.38290 0.05326 0.00869 0.06267 0.03636 18 4XZ -0.00920 0.00179 0.35099 -0.01677 0.06453 19 4YZ 0.02882 0.03443 0.07673 0.00506 -0.01168 20 4 C 1S 0.00136 -0.01820 0.00009 0.06987 -0.00421 21 2S 0.03688 -0.26442 -0.00117 1.12796 0.27100 22 2PX 0.10866 -0.04001 0.17476 0.06899 0.01290 23 2PY 0.03562 -0.00498 0.04353 -0.03310 0.01401 24 2PZ 0.03938 0.06426 0.11917 -0.05205 -0.00928 25 3S -0.08994 0.77465 0.00441 -9.98631 -0.47206 26 3PX -0.54341 0.11581 -0.19956 -3.52108 -0.29922 27 3PY 0.03426 -0.01679 -0.05854 -0.20861 -0.07212 28 3PZ 0.48191 -0.15025 -0.16509 5.11930 0.47201 29 4XX 0.14204 0.12089 -0.28231 -0.03434 -0.08846 30 4YY -0.14419 -0.38777 -0.00804 -0.04090 -0.00345 31 4ZZ 0.00010 0.16358 0.29026 -0.03898 0.13219 32 4XY -0.22957 0.15220 -0.07257 0.07897 -0.03911 33 4XZ 0.02228 -0.03200 0.13884 0.06911 -0.34385 34 4YZ -0.24578 0.08289 0.05953 -0.09075 0.01139 35 5 C 1S 0.00129 -0.01843 -0.00022 0.06999 -0.00428 36 2S 0.03518 -0.26821 -0.00121 1.12476 0.26938 37 2PX 0.11408 -0.02867 -0.19484 0.05598 0.01021 38 2PY 0.03379 -0.01085 -0.03404 -0.02854 0.01529 39 2PZ -0.02389 -0.07087 0.09097 0.06291 0.00998 40 3S -0.08676 0.79609 0.02106 -10.01314 -0.46466 41 3PX -0.42445 0.09712 0.23462 -2.57128 -0.20982 42 3PY -0.00529 0.00207 0.04581 -0.68057 -0.11177 43 3PZ -0.57009 0.18804 -0.12389 -5.61898 -0.50486 44 4XX 0.14171 0.11490 0.22367 -0.01051 -0.18401 45 4YY -0.10969 -0.39270 0.01555 -0.03026 -0.00323 46 4ZZ -0.03407 0.17465 -0.23856 -0.07341 0.22764 47 4XY -0.27017 0.16135 0.08018 0.05446 -0.00923 48 4XZ 0.03417 0.00743 0.23872 -0.06480 0.28255 49 4YZ 0.20890 0.00179 0.04250 0.09550 0.00242 50 6 C 1S 0.01024 -0.01103 0.00024 -0.07238 -0.01047 51 2S 0.23662 -0.14932 0.00120 -1.18146 0.16828 52 2PX -0.16466 0.02578 -0.19329 0.05348 -0.01090 53 2PY 0.00538 0.00315 -0.03842 0.05468 0.01111 54 2PZ -0.00806 0.06506 0.09122 0.06910 -0.00586 55 3S -1.17086 -0.23505 -0.02139 10.11135 0.42288 56 3PX 0.47817 0.16960 0.23009 -2.51810 0.00587 57 3PY 0.24265 0.05702 0.03888 -1.10355 -0.04136 58 3PZ 1.22502 0.38603 -0.12352 -5.68914 0.00142 59 4XX -0.07608 0.13384 -0.22933 -0.00172 -0.17217 60 4YY 0.07810 -0.40745 -0.00717 0.03779 0.00567 61 4ZZ -0.01594 0.16101 0.23584 0.06178 0.21785 62 4XY 0.31023 0.10861 -0.06637 0.04863 -0.04387 63 4XZ 0.01646 -0.00624 -0.24304 0.00525 0.25852 64 4YZ -0.05447 0.06772 -0.02700 0.07861 0.14172 65 7 H 1S -0.19032 -0.13948 0.01137 -0.36402 -0.35610 66 2S -0.27765 -0.07111 0.00866 -1.34780 -0.10547 67 8 C 1S 0.01028 -0.01085 -0.00002 -0.07218 -0.01039 68 2S 0.23820 -0.14529 0.00158 -1.18304 0.16923 69 2PX -0.16332 0.03641 0.17315 0.06804 -0.01134 70 2PY 0.00565 -0.00247 0.04693 0.04962 0.01137 71 2PZ -0.01998 -0.05778 0.11885 -0.06533 0.00309 72 3S -1.17052 -0.25359 -0.00579 10.08492 0.41305 73 3PX 0.71398 0.24851 -0.19692 -3.49516 0.00853 74 3PY 0.14185 0.02472 -0.04805 -0.62235 -0.04349 75 3PZ -1.13467 -0.37102 -0.16331 5.22389 -0.00030 76 4XX -0.06667 0.13453 0.28870 0.00333 -0.08410 77 4YY 0.09073 -0.41249 0.00367 0.02538 -0.01552 78 4ZZ -0.03796 0.16522 -0.29200 0.06922 0.15087 79 4XY 0.29643 0.11446 0.05436 0.06619 -0.04338 80 4XZ -0.05278 -0.01079 -0.14014 -0.02488 -0.31738 81 4YZ 0.09493 0.01138 -0.04258 -0.06974 -0.12968 82 9 H 1S -0.18808 -0.13643 -0.01200 -0.36419 -0.35576 83 2S -0.27369 -0.06407 -0.00708 -1.34623 -0.10353 84 10 C 1S -0.02178 -0.01938 -0.00001 0.06901 -0.00651 85 2S -0.38784 -0.30097 -0.00086 1.07872 0.20299 86 2PX 0.10648 0.08081 0.01962 -0.01698 -0.00083 87 2PY -0.00070 0.04337 -0.01030 -0.04773 0.00112 88 2PZ 0.00790 0.00433 -0.22760 0.00079 0.00031 89 3S 2.05909 0.91966 0.00644 -10.02382 -0.25414 90 3PX -2.05012 -0.34858 -0.03369 5.96883 0.31745 91 3PY -0.86002 -0.06853 0.00768 2.17091 0.20081 92 3PZ -0.11950 -0.02749 0.27034 0.39414 0.01510 93 4XX 0.07182 0.11309 0.05056 0.00732 0.31609 94 4YY -0.07150 -0.35387 -0.00562 -0.09792 0.03496 95 4ZZ -0.00803 0.13698 -0.04493 -0.01882 -0.30912 96 4XY -0.07950 0.20414 -0.01126 0.11965 0.12809 97 4XZ 0.01168 -0.01173 -0.35048 -0.00370 0.05743 98 4YZ -0.00472 0.04265 -0.08190 0.01497 -0.00808 99 11 H 1S -0.20070 -0.17448 0.01310 0.38012 -0.32183 100 2S -0.40548 -0.19873 0.00827 1.36987 0.01964 101 12 H 1S -0.20339 -0.17797 -0.01073 0.37916 -0.32161 102 2S -0.40951 -0.20590 -0.00867 1.37042 0.01812 76 77 78 79 80 V V V V V Eigenvalues -- 1.95817 1.97386 2.05758 2.06558 2.14732 1 1 H 1S 0.44129 0.00065 -0.13546 0.01034 0.08273 2 2S -0.30679 -0.00766 0.12374 -0.01065 0.22706 3 2 H 1S -0.43701 -0.00024 -0.11300 0.00827 -0.08346 4 2S 0.30811 0.00705 0.12042 -0.00819 -0.21462 5 3 C 1S -0.02622 -0.00037 0.00186 -0.00017 0.03991 6 2S -0.43195 -0.00626 -0.51380 0.03403 0.58055 7 2PX -0.15792 -0.02012 -0.31124 0.03086 0.17958 8 2PY 0.01159 0.00967 -0.04049 -0.00202 0.03168 9 2PZ -0.01490 0.21741 -0.03185 -0.10558 -0.02858 10 3S 3.22636 0.04671 0.57017 -0.03147 -1.14830 11 3PX 1.24759 0.08542 0.48007 -0.05234 -0.86061 12 3PY 0.23878 -0.02353 0.11315 0.00474 -0.05193 13 3PZ 0.10316 -0.64417 0.05582 0.26245 -0.10164 14 4XX 0.55340 -0.00292 0.15555 -0.08811 0.03336 15 4YY -0.23593 -0.00091 -0.15944 0.01298 0.52009 16 4ZZ -0.25056 0.00494 -0.09468 0.08235 -0.45249 17 4XY 0.09828 0.00510 0.10622 0.01388 -0.09156 18 4XZ 0.07377 0.04168 0.05695 0.51457 0.06176 19 4YZ 0.00804 0.00186 0.01406 0.03316 -0.07098 20 4 C 1S 0.01106 -0.00829 0.00034 0.00064 0.01179 21 2S 0.18465 -0.13895 0.22451 -0.45061 0.16656 22 2PX -0.18545 0.01332 0.16126 -0.12086 -0.20143 23 2PY -0.02725 0.01570 0.03339 -0.00972 -0.02958 24 2PZ -0.05958 0.18161 -0.06267 0.26554 -0.22245 25 3S -1.88962 0.67055 -0.27556 0.50682 0.05188 26 3PX -0.38074 -0.37927 -0.31818 0.13089 -0.19630 27 3PY -0.05657 -0.06657 -0.08176 0.06353 -0.08523 28 3PZ 1.66482 -0.02218 0.03234 -0.40449 -0.10430 29 4XX -0.03171 0.01215 -0.35616 -0.22295 -0.09421 30 4YY -0.13854 -0.23902 0.08018 -0.14204 0.21774 31 4ZZ 0.15554 0.26354 0.32043 0.27166 -0.07461 32 4XY 0.01966 0.02388 -0.09310 0.07199 -0.01150 33 4XZ -0.20728 -0.39712 0.24822 -0.04975 -0.11771 34 4YZ 0.07935 -0.03046 0.08733 -0.04012 0.00565 35 5 C 1S 0.01089 0.00888 0.00021 -0.00064 0.02071 36 2S 0.18251 0.14590 0.28480 0.41563 0.29530 37 2PX -0.19078 -0.04711 0.15661 0.05206 -0.18035 38 2PY -0.02267 -0.00059 0.04422 0.02821 -0.00229 39 2PZ 0.02509 0.17674 0.12494 0.26630 0.20863 40 3S -1.87438 -0.76015 -0.34527 -0.47228 -0.12687 41 3PX -0.09747 0.35418 -0.31542 -0.01754 -0.24822 42 3PY -0.20567 0.05462 -0.10023 -0.08825 -0.09797 43 3PZ -1.69515 -0.01519 -0.13528 -0.40700 -0.07967 44 4XX -0.09077 0.09712 -0.22902 0.25735 -0.21523 45 4YY -0.15193 0.22602 0.08459 0.12056 0.33562 46 4ZZ 0.22805 -0.36089 0.20086 -0.29186 -0.04437 47 4XY 0.04589 -0.04368 -0.11284 -0.04433 -0.02931 48 4XZ 0.15613 -0.31879 -0.35027 0.10479 0.15724 49 4YZ -0.04030 -0.09325 -0.09534 -0.08154 -0.05090 50 6 C 1S -0.01059 -0.00878 -0.00016 -0.00093 -0.02077 51 2S -0.17504 -0.15150 0.28079 0.41003 -0.29150 52 2PX -0.18963 -0.04616 -0.14970 -0.05195 -0.17223 53 2PY -0.05696 0.00241 -0.03737 -0.02727 -0.04747 54 2PZ 0.02413 0.18032 -0.12673 -0.26438 0.20950 55 3S 1.85005 0.76402 -0.31005 -0.45157 0.12220 56 3PX -0.12006 0.34371 0.30516 0.04505 -0.25753 57 3PY -0.06039 0.09237 0.05102 -0.02238 -0.02345 58 3PZ -1.69586 -0.02196 0.14233 0.40216 -0.07511 59 4XX 0.07569 -0.10769 -0.23637 0.20250 0.14879 60 4YY 0.14682 -0.21552 0.08881 0.18664 -0.28116 61 4ZZ -0.20719 0.35950 0.20527 -0.30271 0.05662 62 4XY -0.01850 0.06370 -0.10459 0.09624 0.20128 63 4XZ -0.13382 0.30893 -0.35365 0.06840 -0.14780 64 4YZ -0.14331 0.13098 -0.04318 0.05175 -0.05689 65 7 H 1S -0.36202 -0.48622 0.07836 -0.12902 -0.00604 66 2S -0.33725 0.00321 -0.05468 0.11011 -0.02580 67 8 C 1S -0.01074 0.00820 0.00001 0.00090 -0.01179 68 2S -0.17587 0.14357 0.22032 -0.44563 -0.16513 69 2PX -0.18512 0.01241 -0.15410 0.11980 -0.19064 70 2PY -0.06078 0.01349 -0.02617 0.00806 -0.08391 71 2PZ -0.05464 0.18510 0.06582 -0.26323 -0.21879 72 3S 1.86560 -0.67514 -0.24469 0.50082 -0.05654 73 3PX -0.40220 -0.37182 0.30261 -0.15868 -0.20129 74 3PY 0.09079 -0.09836 0.04727 0.05173 -0.02159 75 3PZ 1.64721 -0.02445 -0.03750 0.39943 -0.11528 76 4XX 0.02302 0.00222 -0.35445 -0.16062 0.04150 77 4YY 0.16350 0.23345 0.06977 -0.18635 -0.15890 78 4ZZ -0.17095 -0.27133 0.33016 0.25346 0.06813 79 4XY -0.02292 -0.05056 -0.09856 -0.09401 0.13901 80 4XZ 0.18178 0.39168 0.24784 -0.05990 0.09083 81 4YZ 0.09993 0.06593 0.05447 0.07746 0.08093 82 9 H 1S -0.37039 0.47857 0.09647 0.11655 -0.02012 83 2S -0.33837 -0.01582 -0.06915 -0.10410 -0.07251 84 10 C 1S 0.02584 0.00034 0.00169 0.00000 -0.04003 85 2S 0.40472 0.00652 -0.51533 0.03713 -0.58361 86 2PX -0.13362 -0.02046 0.30528 -0.03128 0.18084 87 2PY -0.07146 0.00914 0.09751 -0.00218 0.04364 88 2PZ -0.00939 0.21641 0.02967 0.10581 -0.02924 89 3S -3.17667 -0.04536 0.57881 -0.04750 1.15518 90 3PX 1.19476 0.08499 -0.46854 0.06059 -0.82648 91 3PY 0.31885 -0.02048 -0.09582 -0.00436 -0.31588 92 3PZ 0.09550 -0.63986 -0.05822 -0.27111 -0.08768 93 4XX -0.47046 0.00228 0.18564 -0.08574 -0.05466 94 4YY 0.15046 0.00052 -0.17617 0.02789 -0.50058 95 4ZZ 0.25087 -0.00391 -0.10725 0.06501 0.45331 96 4XY -0.29235 -0.00161 0.08182 -0.00038 0.14291 97 4XZ -0.05722 -0.04575 0.05990 0.48129 -0.05780 98 4YZ -0.01979 -0.01675 0.02385 0.18959 0.04571 99 11 H 1S 0.37800 -0.47990 0.08543 0.11345 0.01927 100 2S 0.33567 0.01704 -0.06750 -0.10153 0.06807 101 12 H 1S 0.36974 0.48784 0.07018 -0.12247 0.00406 102 2S 0.33406 -0.00423 -0.05292 0.10983 0.02157 81 82 83 84 85 V V V V V Eigenvalues -- 2.15064 2.15585 2.16590 2.30737 2.32111 1 1 H 1S -0.01387 -0.00388 0.11003 -0.00104 0.00727 2 2S -0.03574 -0.00300 0.05385 -0.00475 -0.10731 3 2 H 1S 0.01328 -0.00422 0.14727 0.00088 -0.01359 4 2S 0.03365 0.00208 0.07253 0.00437 0.09772 5 3 C 1S -0.00562 -0.00037 -0.00043 -0.00004 -0.00035 6 2S -0.08244 -0.00356 -0.03198 -0.00139 -0.02985 7 2PX 0.00245 -0.00003 0.02347 0.00593 0.02588 8 2PY -0.01848 -0.00213 0.04622 -0.00523 -0.08917 9 2PZ -0.31335 -0.02259 -0.00096 -0.05112 0.00807 10 3S 0.18177 0.01414 0.24603 0.03621 0.74618 11 3PX 0.15423 0.01109 0.32054 0.02607 0.41615 12 3PY -0.00207 -0.01079 0.31497 0.00039 -0.04492 13 3PZ -0.19528 -0.06220 0.00926 -0.06261 0.03885 14 4XX -0.01321 0.01197 -0.12494 0.01883 0.07967 15 4YY -0.07658 -0.03510 0.16896 0.05478 0.03121 16 4ZZ 0.07629 0.02178 -0.00891 -0.07187 -0.07359 17 4XY 0.02092 0.01254 0.57041 -0.06403 -0.19461 18 4XZ 0.04958 -0.04546 -0.03937 -0.11384 0.02881 19 4YZ -0.06416 -0.34381 0.03085 0.65828 -0.04797 20 4 C 1S -0.03472 -0.00616 0.00239 -0.00577 0.00680 21 2S -0.49810 0.01889 0.01321 -0.06359 0.12456 22 2PX -0.19620 0.01783 0.01267 -0.03005 -0.02545 23 2PY -0.02609 0.04471 -0.02181 -0.09284 -0.05402 24 2PZ 0.07790 -0.03481 -0.00496 -0.00545 -0.04049 25 3S 0.61438 0.13885 -0.15910 0.09412 -0.80511 26 3PX 0.25546 0.06077 -0.08494 0.03408 -0.28023 27 3PY 0.02924 0.28748 -0.13863 -0.07399 -0.06554 28 3PZ -0.52145 -0.10270 0.16330 -0.06233 0.47788 29 4XX 0.27646 -0.06691 0.03430 -0.00175 0.16377 30 4YY -0.48634 0.10656 0.06365 -0.00305 -0.19573 31 4ZZ 0.10057 -0.02908 -0.11404 -0.01099 0.01364 32 4XY 0.12640 0.39795 0.07209 0.18376 -0.50586 33 4XZ 0.24247 0.07271 -0.04000 -0.02645 0.02105 34 4YZ 0.02873 -0.33574 0.35793 0.31888 -0.26713 35 5 C 1S 0.03059 0.00594 0.00275 0.00648 0.00640 36 2S 0.44055 -0.01882 0.01258 0.07543 0.11983 37 2PX 0.23730 -0.01056 0.01088 0.02921 -0.03456 38 2PY 0.03611 -0.04634 -0.02397 0.08756 -0.05734 39 2PZ 0.05467 -0.03626 0.00669 -0.00504 0.04047 40 3S -0.65731 -0.15217 -0.17058 -0.17535 -0.79902 41 3PX -0.11541 -0.04402 -0.05753 -0.04161 -0.19076 42 3PY -0.05446 -0.28718 -0.16872 0.04870 -0.11366 43 3PZ -0.58200 -0.09389 -0.17377 -0.12165 -0.50604 44 4XX -0.29902 0.04005 0.02181 0.02059 0.15691 45 4YY 0.41026 -0.16576 -0.00063 0.03493 -0.16286 46 4ZZ -0.01983 0.11461 -0.03810 -0.04130 -0.01357 47 4XY -0.09999 -0.33379 0.12080 -0.28222 -0.52513 48 4XZ 0.16604 0.09859 0.05751 0.00343 0.05970 49 4YZ -0.03532 -0.35794 -0.37153 0.28069 0.17094 50 6 C 1S -0.03121 0.00165 0.00182 -0.00590 -0.00702 51 2S -0.43770 -0.08003 0.00117 -0.07161 -0.12282 52 2PX 0.22422 0.05648 0.00895 0.06497 -0.05209 53 2PY 0.07550 -0.02313 -0.02303 -0.06792 0.04333 54 2PZ 0.04833 0.04829 -0.00720 0.00406 0.03212 55 3S 0.68256 -0.05493 -0.02840 0.15116 0.82293 56 3PX -0.13462 0.13284 0.06544 -0.00814 -0.21121 57 3PY -0.03475 -0.23842 -0.14602 -0.07566 -0.03627 58 3PZ -0.60058 0.03705 0.13207 -0.09899 -0.53104 59 4XX 0.27370 -0.17244 0.09878 0.16142 0.24314 60 4YY -0.38961 0.11331 -0.00218 -0.15615 -0.20909 61 4ZZ 0.02663 0.03589 -0.11081 -0.01942 -0.01430 62 4XY 0.18520 0.32146 -0.09055 -0.19676 -0.49852 63 4XZ -0.14260 -0.12649 -0.08567 -0.09083 -0.05928 64 4YZ -0.09283 0.35434 0.37614 0.28042 0.14513 65 7 H 1S 0.05859 0.05905 0.01342 0.00411 -0.05980 66 2S 0.17443 0.03674 -0.07577 0.01922 -0.12701 67 8 C 1S 0.03539 -0.00169 0.00163 0.00518 -0.00741 68 2S 0.49513 0.08169 0.00478 0.05950 -0.12752 69 2PX -0.18543 -0.06294 0.00381 -0.06729 -0.04068 70 2PY -0.05186 0.02902 -0.02052 0.07127 0.03464 71 2PZ 0.07658 0.03666 0.01241 -0.01682 -0.04346 72 3S -0.63760 0.07222 -0.01805 -0.06845 0.82911 73 3PX 0.28109 -0.14234 0.08078 -0.00743 -0.30293 74 3PY -0.01851 0.24665 -0.14263 0.07484 0.00350 75 3PZ -0.52907 0.00761 -0.09886 -0.05696 0.49224 76 4XX -0.24699 0.19379 0.07758 -0.10888 0.22015 77 4YY 0.42834 -0.05691 -0.06505 0.18046 -0.25011 78 4ZZ -0.07356 -0.11205 -0.02527 -0.05570 0.04855 79 4XY -0.22116 -0.38526 -0.03440 0.09582 -0.46689 80 4XZ -0.20027 -0.04991 0.11663 -0.12187 0.15526 81 4YZ -0.19796 0.31190 -0.37207 0.28338 -0.22638 82 9 H 1S -0.05685 -0.06400 0.00816 -0.00857 -0.05912 83 2S -0.16865 -0.03528 -0.07897 -0.03159 -0.12544 84 10 C 1S 0.00569 0.00023 0.00019 0.00008 0.00123 85 2S 0.08267 0.00478 -0.01516 0.00151 0.03706 86 2PX 0.00280 0.00191 -0.03988 0.00428 -0.01234 87 2PY -0.02042 -0.00202 0.03432 0.00108 0.09242 88 2PZ -0.31477 -0.02157 -0.00567 -0.04690 -0.00348 89 3S -0.18393 -0.01884 0.14813 -0.03779 -0.79428 90 3PX 0.15010 0.01349 -0.32628 0.02642 0.39739 91 3PY 0.04124 -0.00085 0.21131 0.00307 0.22564 92 3PZ -0.20616 0.04150 -0.03230 -0.05702 0.02430 93 4XX 0.00831 0.01965 0.31064 0.02450 0.05149 94 4YY 0.05747 0.03074 -0.26469 0.04704 -0.16802 95 4ZZ -0.05217 -0.05093 -0.01243 -0.07332 0.07745 96 4XY -0.00865 -0.01880 -0.50113 -0.06356 -0.14503 97 4XZ 0.00656 -0.18146 0.04957 -0.16531 0.01084 98 4YZ -0.13723 0.27150 -0.02252 0.65033 -0.02442 99 11 H 1S 0.06370 -0.05031 0.00599 0.00732 0.05880 100 2S 0.17431 -0.01001 -0.06020 0.02766 0.13190 101 12 H 1S -0.06473 0.04906 0.00843 -0.00253 0.05945 102 2S -0.17833 0.01572 -0.05818 -0.01487 0.13355 86 87 88 89 90 V V V V V Eigenvalues -- 2.33528 2.53110 2.54487 2.64241 2.69464 1 1 H 1S 0.14510 -0.24764 0.00171 -0.00033 0.30402 2 2S 0.11730 0.39037 -0.00694 -0.00041 -0.02758 3 2 H 1S -0.15700 -0.24624 0.00213 -0.00040 0.29138 4 2S -0.11816 0.39173 -0.00598 -0.00038 -0.02657 5 3 C 1S 0.00546 -0.08454 0.00126 0.00047 -0.04274 6 2S 0.07611 -0.27255 0.00220 -0.00051 0.06974 7 2PX -0.04225 0.15635 -0.02450 0.01118 0.10486 8 2PY -0.03653 0.03769 0.01066 -0.00672 0.01110 9 2PZ -0.00132 0.01397 0.24920 -0.14489 0.01321 10 3S -1.06167 3.02693 -0.04361 -0.01145 0.95634 11 3PX -0.68460 1.40250 -0.07110 -0.00755 0.50955 12 3PY -0.42023 0.15429 0.02413 0.00084 0.05789 13 3PZ -0.03924 0.12676 0.57346 0.03671 0.04382 14 4XX 0.14765 0.42580 -0.05352 -0.01870 -0.55622 15 4YY -0.15667 -0.67749 0.01550 -0.03394 -0.26605 16 4ZZ -0.03177 0.27100 0.03809 0.05310 0.72800 17 4XY -0.48216 0.12446 0.00778 0.04710 0.01895 18 4XZ 0.03914 0.01435 0.33049 0.13575 -0.12536 19 4YZ -0.02651 0.06065 0.07083 -0.47607 0.04952 20 4 C 1S -0.00938 0.04352 0.07293 -0.01065 0.02140 21 2S -0.13559 0.13080 0.23474 -0.01546 -0.02470 22 2PX -0.04159 0.12804 -0.17460 0.07424 0.24584 23 2PY 0.02593 0.03509 -0.04100 0.01494 0.04680 24 2PZ -0.00749 0.18554 0.02743 0.03368 0.23048 25 3S 1.18289 -1.56411 -2.60422 0.28807 -0.46462 26 3PX 0.39369 0.02083 -0.95540 0.15252 -0.08749 27 3PY 0.39591 0.04520 -0.17031 0.01420 -0.00611 28 3PZ -0.60422 0.89445 0.82576 -0.19709 0.26405 29 4XX -0.12795 0.09362 -0.39201 0.22683 -0.16750 30 4YY 0.04865 0.33881 0.56590 -0.21124 0.12220 31 4ZZ 0.09851 -0.44078 -0.18744 -0.03629 0.09875 32 4XY 0.25393 -0.06655 -0.20008 -0.34541 -0.08748 33 4XZ 0.03658 -0.05097 0.14516 0.29943 -0.35056 34 4YZ -0.38551 -0.06552 0.00457 -0.23201 -0.03467 35 5 C 1S -0.00944 0.04172 -0.07432 0.01028 0.02023 36 2S -0.13601 0.12359 -0.23836 0.01527 -0.02194 37 2PX -0.04197 0.16136 0.16089 -0.08358 0.28542 38 2PY 0.02866 0.02016 0.04414 -0.01279 0.02907 39 2PZ -0.00146 -0.16161 0.05939 0.02445 -0.18449 40 3S 1.18856 -1.49950 2.64594 -0.27937 -0.43647 41 3PX 0.28758 0.18517 0.79389 -0.11907 -0.03216 42 3PY 0.45313 -0.02852 0.25013 -0.03229 -0.02759 43 3PZ 0.63027 -0.85270 0.98777 -0.21294 -0.26781 44 4XX -0.10605 0.06734 0.34526 -0.30066 -0.25972 45 4YY 0.11133 0.32818 -0.56758 0.17674 0.12074 46 4ZZ 0.01437 -0.40324 0.23557 0.14386 0.19136 47 4XY 0.17190 -0.05386 0.20487 0.40403 -0.05360 48 4XZ -0.09362 0.16647 0.15355 0.18807 0.27688 49 4YZ 0.42953 -0.02119 0.11862 -0.17756 0.01834 50 6 C 1S 0.00876 0.04052 -0.07429 0.01062 0.01948 51 2S 0.13737 0.11306 -0.23921 0.01298 -0.02720 52 2PX -0.02622 -0.16001 -0.16348 0.08054 -0.26014 53 2PY -0.04186 -0.02994 -0.03362 0.01946 -0.06467 54 2PZ 0.00007 0.16239 -0.05957 -0.02024 0.18366 55 3S -1.16268 -1.41678 2.64998 -0.29600 -0.43329 56 3PX 0.43088 -0.19536 -0.80233 0.10422 0.08840 57 3PY -0.21716 -0.01155 -0.21870 0.04257 0.02781 58 3PZ 0.65554 0.81694 -0.99182 0.21937 0.23090 59 4XX -0.04529 0.07285 0.31541 0.04199 -0.26545 60 4YY 0.12038 0.31967 -0.54272 -0.11308 0.10234 61 4ZZ -0.09360 -0.39905 0.24057 0.08893 0.20766 62 4XY 0.18466 -0.05900 0.28085 -0.46377 -0.11001 63 4XZ -0.11418 0.16427 0.15986 0.15866 0.23655 64 4YZ 0.41060 -0.00471 0.07183 0.26437 0.10217 65 7 H 1S 0.02117 0.13814 0.22750 0.12297 -0.15926 66 2S 0.17493 -0.20633 -0.35608 0.02175 0.01220 67 8 C 1S 0.00885 0.04234 0.07280 -0.01111 0.02049 68 2S 0.13758 0.12026 0.23427 -0.01295 -0.02930 69 2PX -0.02676 -0.12675 0.17708 -0.07362 -0.22146 70 2PY -0.03996 -0.04499 0.03169 -0.02069 -0.08195 71 2PZ -0.00068 -0.18570 -0.02654 -0.02881 -0.22035 72 3S -1.16503 -1.48462 -2.60024 0.30927 -0.45251 73 3PX 0.53918 -0.03804 0.96005 -0.14340 0.14084 74 3PY -0.26879 -0.08580 0.13827 -0.02349 0.01089 75 3PZ -0.54883 -0.85788 -0.82186 0.20536 -0.21431 76 4XX -0.08035 0.09759 -0.36590 -0.08293 -0.19153 77 4YY 0.06342 0.32864 0.53314 0.15576 0.09572 78 4ZZ -0.00164 -0.43363 -0.18084 -0.09135 0.14239 79 4XY 0.26741 -0.06694 -0.26573 0.42804 -0.11368 80 4XZ 0.09066 -0.04860 0.16318 0.12753 -0.31603 81 4YZ -0.37697 -0.08234 -0.05162 0.32154 -0.11005 82 9 H 1S 0.02412 0.12955 -0.22998 -0.12149 -0.15852 83 2S 0.17535 -0.19802 0.36228 -0.02186 0.01273 84 10 C 1S -0.00467 -0.08380 0.00127 0.00042 -0.03983 85 2S -0.06771 -0.26662 0.00279 -0.00032 0.06007 86 2PX -0.04862 -0.15184 0.02415 -0.01215 -0.08284 87 2PY 0.01617 -0.03285 -0.01055 0.00690 -0.03001 88 2PZ -0.00447 -0.01414 -0.24846 0.15270 -0.00934 89 3S 1.01529 2.95250 -0.04655 -0.00992 0.83693 90 3PX -0.76533 -1.30885 0.07295 0.00563 -0.47628 91 3PY 0.10469 -0.43520 -0.01792 0.00029 -0.15146 92 3PZ -0.06925 -0.10714 -0.57433 -0.01396 -0.03109 93 4XX 0.19999 0.31965 -0.05148 0.01440 -0.50318 94 4YY -0.20058 -0.57201 0.01467 0.04114 -0.31031 95 4ZZ 0.03685 0.27018 0.03675 -0.05498 0.71441 96 4XY -0.43754 0.38677 0.00348 -0.04576 -0.15668 97 4XZ 0.03423 -0.00808 0.32704 -0.08277 -0.11550 98 4YZ -0.01719 0.07876 0.07907 0.48547 0.04540 99 11 H 1S -0.02752 0.12685 -0.23038 -0.12027 -0.15902 100 2S -0.17024 -0.18883 0.36284 -0.02273 0.01182 101 12 H 1S -0.02527 0.13576 0.22815 0.12134 -0.16034 102 2S -0.17148 -0.19677 -0.35540 0.02293 0.01164 91 92 93 94 95 V V V V V Eigenvalues -- 2.71342 2.72092 2.72168 2.73769 3.01487 1 1 H 1S 0.00403 0.00538 0.04527 -0.14237 -0.00036 2 2S -0.00541 0.06558 0.16253 0.81728 0.00080 3 2 H 1S 0.00371 -0.00549 -0.05890 0.15137 -0.00030 4 2S 0.00433 -0.06285 -0.15169 -0.78936 0.00012 5 3 C 1S -0.00052 0.00403 0.00102 0.09853 -0.00007 6 2S -0.00585 0.08525 0.30966 0.49027 0.00064 7 2PX 0.02394 0.07042 0.18900 -0.20321 0.03508 8 2PY -0.01334 -0.01603 0.03042 -0.05311 -0.01809 9 2PZ -0.29608 -0.42935 0.10231 0.00141 -0.40322 10 3S 0.03838 -0.41413 -0.66125 -6.87315 -0.00269 11 3PX 0.01936 -0.21108 -0.87223 -3.52931 0.14973 12 3PY 0.00721 -0.09828 -0.12092 -0.37958 -0.07837 13 3PZ 0.09240 -1.25700 0.19291 -0.23309 -1.74082 14 4XX -0.01863 0.10490 -0.02175 -0.43797 0.10467 15 4YY 0.01686 0.00993 -0.01206 0.53991 -0.00950 16 4ZZ -0.00007 -0.09493 0.14602 -0.17157 -0.09537 17 4XY -0.01609 -0.04070 -0.02943 -0.12414 -0.02165 18 4XZ 0.09531 -0.82500 0.16303 0.01440 -0.69727 19 4YZ 0.24983 -0.10830 0.02933 -0.04277 -0.11754 20 4 C 1S -0.03030 -0.03788 -0.03251 -0.08599 -0.00091 21 2S 0.05422 0.12301 -0.09287 -0.57178 -0.00237 22 2PX 0.19707 0.05517 0.35227 -0.02170 -0.32578 23 2PY 0.04284 0.00899 0.08572 0.00125 -0.07720 24 2PZ 0.06482 -0.27413 0.11121 -0.11016 -0.22586 25 3S 0.52440 1.83559 2.13302 6.29213 0.00260 26 3PX 0.27164 -0.05717 1.49666 1.72991 -1.42067 27 3PY 0.03390 -0.02590 0.30306 0.16759 -0.28935 28 3PZ -0.26234 -0.64371 -0.16043 -3.09082 -0.99300 29 4XX 0.18427 -0.03467 0.70976 0.02019 -0.55008 30 4YY -0.10397 -0.21384 -0.14821 -0.45399 -0.02642 31 4ZZ -0.17597 0.36186 -0.51225 0.45079 0.57389 32 4XY 0.27765 0.07182 0.22788 0.11792 -0.12676 33 4XZ 0.50702 0.20171 -0.30934 -0.08914 0.26030 34 4YZ 0.21904 0.06703 -0.08231 0.04802 0.05853 35 5 C 1S 0.03202 0.01527 -0.04283 -0.08807 0.00096 36 2S -0.04854 -0.19483 -0.02788 -0.55948 0.00184 37 2PX -0.20959 0.13722 0.33443 -0.04756 0.36150 38 2PY -0.04017 0.00126 0.08449 0.01263 0.05960 39 2PZ 0.03006 -0.26889 0.06008 0.12701 -0.17213 40 3S -0.63295 -0.34369 2.57797 6.38341 0.00396 41 3PX -0.26559 0.81905 1.23414 1.12608 1.57440 42 3PY -0.07025 0.13696 0.30315 0.44707 0.21180 43 3PZ -0.34159 -0.16032 0.54825 3.35273 -0.75106 44 4XX -0.34605 0.19527 0.54259 -0.00184 0.44108 45 4YY 0.14266 0.11225 -0.20047 -0.46561 0.03315 46 4ZZ 0.29757 -0.38908 -0.24947 0.49269 -0.47110 47 4XY -0.27894 0.05671 0.24384 0.11766 0.15220 48 4XZ 0.42466 0.45872 0.37041 -0.03788 0.45653 49 4YZ 0.17910 0.04228 0.08653 0.06770 0.02529 50 6 C 1S 0.03621 -0.00648 0.04111 0.08968 0.00095 51 2S -0.09367 0.17678 0.03385 0.56428 0.00234 52 2PX 0.17728 0.18394 0.34293 -0.05590 -0.35758 53 2PY 0.04107 0.03514 0.07033 -0.01827 -0.07418 54 2PZ 0.04156 -0.27086 0.05210 0.13601 0.17309 55 3S -0.79126 0.16330 -2.54568 -6.42724 -0.00171 56 3PX 0.08837 0.85238 1.23181 1.13737 -1.53715 57 3PY 0.04450 0.21277 0.29482 0.45885 -0.36596 58 3PZ 0.39533 -0.06676 0.53686 3.39590 0.76331 59 4XX -0.41659 -0.31004 -0.53271 -0.00314 0.45100 60 4YY 0.27300 -0.05083 0.20603 0.47521 0.03120 61 4ZZ 0.21032 0.46321 0.22953 -0.49523 -0.47980 62 4XY 0.03224 -0.04912 -0.20016 -0.12604 0.12515 63 4XZ 0.52637 -0.32380 -0.40326 0.04281 0.44161 64 4YZ 0.03663 -0.07197 -0.08065 -0.05125 0.09975 65 7 H 1S 0.25454 -0.06409 -0.06100 -0.11183 -0.00113 66 2S -0.02724 0.13231 0.23079 0.79506 0.00175 67 8 C 1S -0.03768 0.02895 0.03277 0.08774 -0.00077 68 2S 0.08753 -0.10372 0.09409 0.57587 -0.00234 69 2PX -0.19400 0.01089 0.36854 -0.02868 0.32302 70 2PY -0.04151 -0.03098 0.08650 -0.02692 0.09200 71 2PZ 0.01027 -0.27985 0.12277 -0.11810 0.22514 72 3S 0.89440 -1.65685 -2.14237 -6.34225 -0.00234 73 3PX -0.19926 -0.10424 1.49990 1.74963 1.38837 74 3PY -0.01755 -0.09026 0.32145 0.17855 0.44502 75 3PZ 0.40487 -0.55580 -0.17134 -3.13398 0.98182 76 4XX 0.25319 0.09718 -0.72599 -0.02472 -0.55611 77 4YY -0.27559 0.15456 0.17018 0.46276 -0.01228 78 4ZZ -0.04231 -0.38702 0.50652 -0.45258 0.56629 79 4XY 0.01575 -0.04188 -0.18227 -0.12363 -0.11544 80 4XZ 0.60894 -0.03729 0.30104 0.08033 0.24269 81 4YZ 0.04632 -0.09344 0.10035 -0.06146 0.13555 82 9 H 1S -0.25462 0.02298 -0.08510 -0.11790 0.00131 83 2S 0.01526 0.03300 0.25166 0.80119 -0.00137 84 10 C 1S 0.00022 -0.00392 0.00060 -0.10103 -0.00016 85 2S 0.00512 -0.08582 -0.31486 -0.49202 -0.00002 86 2PX -0.03545 0.06151 0.18806 -0.20621 -0.03473 87 2PY 0.01750 -0.00438 0.06440 -0.03959 0.01821 88 2PZ 0.39760 -0.33993 0.09014 -0.00056 0.40429 89 3S -0.03157 0.41607 0.63715 6.96524 -0.00003 90 3PX -0.00070 -0.20625 -0.84856 -3.44417 -0.15189 91 3PY 0.01647 -0.14980 -0.22090 -1.15349 0.07764 92 3PZ 0.23533 -1.23938 0.19721 -0.18969 1.74154 93 4XX -0.00449 -0.10005 0.07007 0.33798 0.10156 94 4YY -0.01951 -0.00228 -0.00033 -0.46860 -0.01593 95 4ZZ 0.02378 0.08276 -0.17797 0.19799 -0.08627 96 4XY 0.01696 0.02755 -0.02390 0.34250 -0.01380 97 4XZ -0.02220 0.81432 -0.14839 -0.03599 -0.67956 98 4YZ -0.25101 0.21237 -0.05677 0.05473 -0.19669 99 11 H 1S -0.23739 -0.08853 0.10004 0.11321 0.00142 100 2S 0.01356 -0.03043 -0.25730 -0.81620 -0.00237 101 12 H 1S 0.23144 0.13003 0.06084 0.10620 -0.00095 102 2S -0.00132 -0.13797 -0.23576 -0.80987 0.00130 96 97 98 99 100 V V V V V Eigenvalues -- 3.38192 4.08358 4.11743 4.11849 4.32671 1 1 H 1S 0.23440 0.08525 0.00155 -0.10872 0.08151 2 2S 0.28538 -0.16933 -0.00301 0.19608 -0.17476 3 2 H 1S -0.22588 0.08413 -0.00120 0.10771 0.07911 4 2S -0.27019 -0.17063 0.00235 -0.20079 -0.17777 5 3 C 1S 0.07314 -0.19354 0.00317 -0.28097 -0.27869 6 2S 0.00741 1.32044 -0.01912 1.73268 1.63791 7 2PX -0.10386 0.05085 0.01654 -0.03486 -0.15676 8 2PY -0.01730 0.00327 -0.00815 -0.01330 -0.02527 9 2PZ -0.00921 0.00456 -0.18483 -0.00475 -0.00961 10 3S -3.60906 0.39536 -0.00945 0.76211 1.75555 11 3PX -1.87814 -0.05116 -0.01155 0.03242 0.32412 12 3PY -0.18140 0.00124 0.00547 0.01657 0.06972 13 3PZ -0.15111 -0.00410 0.12813 0.00407 0.02208 14 4XX 0.47049 -0.75251 0.03378 -1.06380 -1.10853 15 4YY 0.31752 -0.75003 0.01089 -1.09144 -1.04257 16 4ZZ -0.64454 -0.68339 -0.00854 -1.05780 -1.33801 17 4XY 0.00656 0.00161 -0.00518 0.01764 -0.00103 18 4XZ 0.11093 -0.00667 -0.14335 -0.00313 0.02577 19 4YZ -0.05003 0.00370 -0.01863 0.00305 -0.01539 20 4 C 1S -0.07110 -0.18858 0.24449 -0.13758 0.13883 21 2S -0.01119 1.29562 -1.50115 0.83113 -0.82092 22 2PX 0.06411 0.02968 -0.05699 -0.14080 -0.09396 23 2PY 0.02780 0.00309 -0.01378 -0.03655 -0.01906 24 2PZ -0.07950 -0.04613 -0.07668 -0.07753 -0.15522 25 3S 3.50923 0.35074 -0.71384 0.48039 -0.85759 26 3PX 1.03195 -0.03308 0.00507 0.15020 0.05175 27 3PY 0.09111 -0.00177 0.00367 0.04531 0.00685 28 3PZ -1.61480 0.05718 0.10294 -0.01190 0.22475 29 4XX 0.27418 -0.68771 0.86435 -0.60844 0.52692 30 4YY -0.27748 -0.72770 0.94690 -0.53657 0.51908 31 4ZZ -0.12737 -0.71429 0.97707 -0.41140 0.69092 32 4XY 0.15859 0.01067 -0.02065 -0.01724 -0.00169 33 4XZ 0.61396 0.04321 0.02188 0.05044 0.10397 34 4YZ 0.11257 0.00882 0.00363 0.01192 0.03084 35 5 C 1S -0.07092 -0.18796 -0.24184 -0.14359 0.14634 36 2S -0.01298 1.29126 1.48599 0.86818 -0.86516 37 2PX 0.05079 0.02093 0.07348 -0.15058 -0.11544 38 2PY 0.03569 0.00722 0.00808 -0.03052 -0.00470 39 2PZ 0.08621 0.05045 -0.06767 0.05328 0.14025 40 3S 3.51590 0.35278 0.70397 0.49805 -0.90486 41 3PX 0.73624 -0.02132 -0.02669 0.14534 0.08389 42 3PY 0.24028 -0.00623 0.00459 0.04753 -0.01507 43 3PZ 1.75761 -0.06044 0.09900 0.03592 -0.21853 44 4XX 0.44699 -0.67360 -0.86159 -0.60933 0.59807 45 4YY -0.29083 -0.72633 -0.93582 -0.56092 0.54399 46 4ZZ -0.28510 -0.72250 -0.96093 -0.45470 0.68876 47 4XY 0.12505 0.00840 0.02355 -0.02146 -0.00648 48 4XZ -0.51094 -0.03634 0.04243 -0.08392 -0.13116 49 4YZ -0.07884 -0.00606 0.00484 -0.00305 -0.01543 50 6 C 1S 0.07115 -0.18909 0.24107 0.14354 0.14628 51 2S 0.01475 1.29890 -1.48056 -0.86864 -0.86308 52 2PX 0.05459 -0.02108 0.07189 -0.15073 0.11074 53 2PY -0.00175 -0.00806 0.01477 -0.02803 0.02662 54 2PZ 0.08992 -0.05023 -0.06830 0.05323 -0.14185 55 3S -3.52429 0.35235 -0.70344 -0.49648 -0.91644 56 3PX 0.73360 0.02185 -0.02551 0.14975 -0.07041 57 3PY 0.29461 0.01244 -0.00332 0.02000 -0.01924 58 3PZ 1.77363 0.06204 0.10024 0.03537 0.22662 59 4XX -0.42576 -0.68020 0.85758 0.61162 0.58816 60 4YY 0.27552 -0.72929 0.93305 0.56032 0.55071 61 4ZZ 0.27824 -0.72673 0.95881 0.45304 0.68934 62 4XY -0.18212 0.01312 -0.02141 0.01548 0.01316 63 4XZ 0.50298 -0.03509 -0.04111 0.08111 -0.13037 64 4YZ 0.13856 -0.00933 -0.01054 0.01831 -0.02146 65 7 H 1S 0.25228 0.08792 -0.09883 0.05809 -0.04348 66 2S 0.28919 -0.17327 0.15449 -0.07423 0.09183 67 8 C 1S 0.07135 -0.18772 -0.24526 0.13744 0.13881 68 2S 0.01180 1.29127 1.50622 -0.83091 -0.81887 69 2PX 0.06832 -0.02942 -0.05577 -0.14101 0.08957 70 2PY -0.00947 -0.00365 -0.02046 -0.03443 0.04073 71 2PZ -0.07937 0.04664 -0.07616 -0.07786 0.15424 72 3S -3.51955 0.34460 0.71641 -0.47820 -0.86989 73 3PX 1.03662 0.03423 0.00415 0.15414 -0.03786 74 3PY 0.14371 0.00706 0.01173 0.01836 -0.04052 75 3PZ -1.63359 -0.05998 0.10290 -0.00776 -0.22747 76 4XX -0.25663 -0.68708 -0.86666 0.60924 0.51808 77 4YY 0.25250 -0.72231 -0.95079 0.53307 0.52705 78 4ZZ 0.13419 -0.71153 -0.97929 0.41278 0.68956 79 4XY -0.20476 0.01470 0.02003 0.01417 0.01653 80 4XZ -0.59863 0.04141 -0.01998 -0.04678 0.09972 81 4YZ -0.17795 0.01239 -0.00947 -0.02777 0.03941 82 9 H 1S 0.25231 0.08772 0.09800 0.06060 -0.04597 83 2S 0.28976 -0.17247 -0.15379 -0.07830 0.09701 84 10 C 1S -0.07300 -0.19341 -0.00397 0.28095 -0.27860 85 2S -0.01166 1.32033 0.02476 -1.73220 1.63629 86 2PX -0.09904 -0.04827 0.01630 -0.03712 0.15218 87 2PY -0.02938 -0.01762 -0.00830 -0.00425 0.04428 88 2PZ -0.00894 -0.00291 -0.18504 -0.00538 0.00853 89 3S 3.62878 0.39654 0.01079 -0.76312 1.76240 90 3PX -1.81960 0.04456 -0.01149 0.04190 -0.33021 91 3PY -0.63218 0.01743 0.00592 0.00509 -0.08072 92 3PZ -0.12287 0.00219 0.12983 0.00558 -0.02227 93 4XX -0.45323 -0.75189 -0.03583 1.05774 -1.09938 94 4YY -0.33844 -0.75038 -0.01204 1.09725 -1.05114 95 4ZZ 0.65242 -0.68230 0.00263 1.05775 -1.33654 96 4XY -0.06998 -0.00212 0.00222 -0.00087 -0.02550 97 4XZ -0.10673 -0.00723 0.13713 0.00174 0.02743 98 4YZ 0.04636 0.00327 0.04551 -0.00163 -0.01622 99 11 H 1S -0.25502 0.08792 -0.09779 -0.06042 -0.04653 100 2S -0.29859 -0.17400 0.15315 0.07937 0.09500 101 12 H 1S -0.25523 0.08724 0.09927 -0.05778 -0.04403 102 2S -0.29787 -0.17354 -0.15525 0.07530 0.09001 101 102 V V Eigenvalues -- 4.33112 4.65355 1 1 H 1S -0.00114 0.06634 2 2S 0.00249 0.07691 3 2 H 1S -0.00115 -0.06227 4 2S 0.00241 -0.07029 5 3 C 1S 0.00423 0.21060 6 2S -0.02440 -1.02409 7 2PX -0.01387 0.16034 8 2PY 0.00886 0.01888 9 2PZ 0.18868 0.01324 10 3S -0.02741 -3.23212 11 3PX 0.01106 -1.24334 12 3PY -0.00983 -0.16600 13 3PZ -0.19441 -0.09866 14 4XX -0.00590 0.78826 15 4YY 0.01646 0.72791 16 4ZZ 0.04234 1.12691 17 4XY 0.00590 0.00435 18 4XZ 0.14739 -0.03451 19 4YZ 0.00971 0.02123 20 4 C 1S -0.24607 -0.21228 21 2S 1.43998 1.04089 22 2PX -0.15161 -0.09117 23 2PY -0.03254 -0.01515 24 2PZ 0.06130 0.13134 25 3S 1.56568 3.20126 26 3PX 0.24825 0.68564 27 3PY 0.05229 0.09412 28 3PZ -0.21124 -1.05417 29 4XX -1.16169 -1.02347 30 4YY -0.93152 -0.74125 31 4ZZ -0.98342 -0.90676 32 4XY -0.06761 -0.06572 33 4XZ -0.08235 -0.17833 34 4YZ -0.02218 -0.04041 35 5 C 1S 0.24146 -0.21228 36 2S -1.41194 1.04009 37 2PX 0.14304 -0.06766 38 2PY 0.03945 -0.02752 39 2PZ 0.07938 -0.14331 40 3S -1.53744 3.20492 41 3PX -0.21102 0.49295 42 3PY -0.07270 0.19224 43 3PZ -0.23893 1.14639 44 4XX 1.16259 -1.07335 45 4YY 0.91216 -0.73690 46 4ZZ 0.94404 -0.86081 47 4XY 0.06437 -0.05558 48 4XZ -0.04387 0.15006 49 4YZ -0.00581 0.01517 50 6 C 1S 0.24149 0.21238 51 2S -1.41220 -1.03855 52 2PX -0.14440 -0.07044 53 2PY -0.03272 -0.01965 54 2PZ -0.07988 -0.14440 55 3S -1.53884 -3.20824 56 3PX 0.21551 0.50320 57 3PY 0.04981 0.16626 58 3PZ 0.24109 1.15716 59 4XX 1.16373 1.05796 60 4YY 0.91091 0.75026 61 4ZZ 0.94448 0.86248 62 4XY 0.06107 0.09293 63 4XZ -0.04312 -0.14940 64 4YZ -0.00664 -0.03011 65 7 H 1S 0.07911 0.07628 66 2S -0.14981 0.07082 67 8 C 1S -0.24611 0.21250 68 2S 1.43986 -1.03951 69 2PX 0.15339 -0.09434 70 2PY 0.02544 -0.00728 71 2PZ -0.06098 0.13140 72 3S 1.56646 -3.20699 73 3PX -0.25283 0.69869 74 3PY -0.02881 0.06778 75 3PZ 0.20979 -1.06017 76 4XX -1.16289 1.01022 77 4YY -0.93056 0.75757 78 4ZZ -0.98352 0.90493 79 4XY -0.06485 0.09975 80 4XZ -0.08215 0.17175 81 4YZ -0.02309 0.06063 82 9 H 1S -0.07766 0.07620 83 2S 0.14674 0.07112 84 10 C 1S 0.00412 -0.21106 85 2S -0.02366 1.02677 86 2PX 0.01387 0.15413 87 2PY -0.00920 0.05159 88 2PZ -0.18892 0.01155 89 3S -0.02649 3.24166 90 3PX -0.01163 -1.21318 91 3PY 0.01006 -0.37940 92 3PZ 0.19575 -0.08558 93 4XX -0.00480 -0.78625 94 4YY 0.01976 -0.73460 95 4ZZ 0.03680 -1.12833 96 4XY 0.00169 -0.01970 97 4XZ 0.13709 0.03536 98 4YZ 0.05646 -0.02228 99 11 H 1S -0.07777 -0.07717 100 2S 0.14680 -0.07545 101 12 H 1S 0.07913 -0.07722 102 2S -0.15004 -0.07498 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21517 2 2S 0.17143 0.15635 3 2 H 1S 0.00380 0.00922 0.21472 4 2S 0.00922 0.02010 0.17123 0.15594 5 3 C 1S -0.00078 0.00111 -0.05942 -0.01411 2.05241 6 2S 0.00131 -0.00201 0.11272 0.02727 -0.06333 7 2PX 0.00351 0.00074 -0.26354 -0.23812 -0.00012 8 2PY 0.00097 -0.00246 -0.00851 -0.00918 -0.00042 9 2PZ 0.00030 0.00019 -0.02220 -0.02016 0.00001 10 3S 0.01753 0.02054 0.10362 0.03559 -0.16669 11 3PX 0.00501 0.00900 -0.08972 -0.07172 0.00558 12 3PY 0.00164 -0.00064 -0.00621 -0.00508 0.00123 13 3PZ 0.00032 0.00072 -0.00758 -0.00615 0.00041 14 4XX 0.00153 0.00338 0.01603 0.01506 -0.02059 15 4YY -0.00003 -0.00017 -0.00586 -0.00214 -0.01127 16 4ZZ -0.00068 -0.00183 -0.01028 -0.00938 -0.01634 17 4XY -0.00003 0.00010 -0.00107 -0.00078 0.00007 18 4XZ 0.00022 0.00052 0.00264 0.00244 -0.00041 19 4YZ -0.00004 -0.00009 -0.00033 -0.00044 -0.00026 20 4 C 1S -0.00804 -0.01289 0.01259 0.01591 0.01700 21 2S 0.01889 0.02766 -0.02732 -0.02927 -0.03404 22 2PX 0.03520 0.06938 0.03630 0.07656 0.03288 23 2PY 0.00298 0.00500 0.00974 0.01556 0.01154 24 2PZ 0.00098 -0.00197 0.03013 0.05529 0.07154 25 3S 0.03454 0.03505 -0.04956 -0.04592 0.00197 26 3PX 0.02476 0.03502 0.00884 0.01955 0.00578 27 3PY 0.00213 0.00127 0.00010 0.00137 0.00374 28 3PZ 0.01351 0.01509 0.01019 0.01794 0.00918 29 4XX -0.00125 -0.00056 0.00701 0.00779 0.00119 30 4YY -0.00017 -0.00045 0.00074 0.00117 0.00183 31 4ZZ -0.00101 -0.00232 -0.00432 -0.00681 -0.00474 32 4XY -0.00037 -0.00017 0.00081 0.00071 -0.00026 33 4XZ 0.00178 0.00267 0.00602 0.00384 -0.00444 34 4YZ 0.00032 0.00055 -0.00005 -0.00045 -0.00115 35 5 C 1S -0.00804 -0.01288 0.01258 0.01584 0.01701 36 2S 0.01886 0.02763 -0.02727 -0.02909 -0.03407 37 2PX 0.03486 0.06793 0.04115 0.08519 0.04493 38 2PY 0.00311 0.00598 0.00725 0.01076 0.00542 39 2PZ 0.00485 0.01349 -0.02426 -0.04225 -0.06551 40 3S 0.03472 0.03508 -0.04940 -0.04574 0.00189 41 3PX 0.02695 0.03725 0.01073 0.02263 0.00734 42 3PY 0.00115 0.00050 -0.00071 -0.00032 0.00293 43 3PZ -0.00918 -0.00896 -0.00856 -0.01440 -0.00833 44 4XX -0.00072 0.00017 0.00844 0.00849 -0.00029 45 4YY -0.00023 -0.00055 0.00072 0.00118 0.00196 46 4ZZ -0.00147 -0.00295 -0.00574 -0.00754 -0.00338 47 4XY -0.00045 -0.00025 0.00043 0.00049 0.00005 48 4XZ -0.00167 -0.00214 -0.00346 -0.00076 0.00536 49 4YZ -0.00049 -0.00080 -0.00044 -0.00031 0.00050 50 6 C 1S 0.01260 0.01580 -0.00799 -0.01271 -0.00320 51 2S -0.02721 -0.02885 0.01880 0.02735 0.00843 52 2PX -0.04102 -0.08375 -0.03274 -0.06305 -0.01307 53 2PY -0.00807 -0.02075 -0.01249 -0.02503 -0.00364 54 2PZ 0.02436 0.04294 -0.00422 -0.01203 -0.00676 55 3S -0.05003 -0.04656 0.03414 0.03414 -0.00445 56 3PX -0.00946 -0.02072 -0.02493 -0.03366 -0.00500 57 3PY -0.00407 -0.00791 -0.00925 -0.01445 -0.00104 58 3PZ 0.00930 0.01556 0.00988 0.01021 0.00695 59 4XX 0.00762 0.00769 -0.00083 0.00000 -0.00014 60 4YY 0.00141 0.00193 -0.00010 -0.00033 0.00001 61 4ZZ -0.00561 -0.00749 -0.00147 -0.00296 -0.00054 62 4XY 0.00262 0.00267 -0.00014 0.00017 -0.00024 63 4XZ -0.00332 -0.00071 -0.00171 -0.00224 -0.00194 64 4YZ -0.00187 -0.00119 -0.00043 -0.00046 -0.00045 65 7 H 1S -0.01035 -0.02206 -0.02160 -0.02250 0.01262 66 2S -0.02294 -0.03582 -0.02155 -0.02303 0.01562 67 8 C 1S 0.01261 0.01588 -0.00800 -0.01273 -0.00322 68 2S -0.02727 -0.02907 0.01883 0.02740 0.00847 69 2PX -0.03621 -0.07534 -0.03310 -0.06435 -0.01408 70 2PY -0.01038 -0.02466 -0.01225 -0.02463 -0.00317 71 2PZ -0.03008 -0.05489 -0.00042 0.00310 0.00470 72 3S -0.05021 -0.04675 0.03403 0.03417 -0.00432 73 3PX -0.00746 -0.01761 -0.02275 -0.03127 -0.00372 74 3PY -0.00480 -0.00901 -0.01018 -0.01571 -0.00172 75 3PZ -0.01021 -0.01800 -0.01314 -0.01445 -0.00756 76 4XX 0.00629 0.00706 -0.00137 -0.00076 -0.00074 77 4YY 0.00168 0.00207 -0.00004 -0.00027 0.00008 78 4ZZ -0.00452 -0.00699 -0.00101 -0.00227 -0.00002 79 4XY 0.00273 0.00270 -0.00005 0.00034 -0.00013 80 4XZ 0.00555 0.00346 0.00176 0.00269 0.00193 81 4YZ 0.00165 0.00070 0.00029 0.00027 0.00039 82 9 H 1S -0.01028 -0.02202 -0.02148 -0.02244 0.01260 83 2S -0.02284 -0.03576 -0.02144 -0.02304 0.01557 84 10 C 1S -0.05955 -0.01402 -0.00080 0.00103 -0.00355 85 2S 0.11291 0.02686 0.00132 -0.00193 0.00605 86 2PX 0.24556 0.22226 -0.00322 0.00116 -0.00752 87 2PY 0.09876 0.08814 -0.00133 -0.00432 -0.00342 88 2PZ 0.01647 0.01517 -0.00026 0.00028 -0.00051 89 3S 0.10369 0.03557 0.01781 0.02102 0.02609 90 3PX 0.08376 0.06656 -0.00514 -0.00779 -0.01132 91 3PY 0.03062 0.02422 -0.00105 -0.00542 -0.00462 92 3PZ 0.00598 0.00487 -0.00036 -0.00034 -0.00074 93 4XX 0.01215 0.01207 0.00123 0.00279 0.00019 94 4YY -0.00185 0.00099 0.00027 0.00040 -0.00039 95 4ZZ -0.01041 -0.00949 -0.00068 -0.00182 -0.00032 96 4XY 0.00994 0.00780 0.00072 0.00153 0.00022 97 4XZ 0.00174 0.00175 0.00016 0.00039 0.00004 98 4YZ 0.00037 0.00008 0.00001 0.00002 0.00003 99 11 H 1S -0.02148 -0.02254 -0.01027 -0.02179 -0.00824 100 2S -0.02162 -0.02341 -0.02289 -0.03562 -0.01305 101 12 H 1S -0.02167 -0.02266 -0.01033 -0.02186 -0.00826 102 2S -0.02179 -0.02343 -0.02297 -0.03569 -0.01309 6 7 8 9 10 6 2S 0.32922 7 2PX 0.00715 0.41677 8 2PY -0.00008 0.00940 0.33200 9 2PZ 0.00063 -0.00067 0.00465 0.41958 10 3S 0.25737 -0.00937 0.01834 -0.00184 0.22973 11 3PX -0.02805 0.12867 0.02306 -0.00112 -0.02105 12 3PY -0.00605 0.00423 0.22649 -0.00403 0.00861 13 3PZ -0.00212 -0.00009 -0.00232 0.13048 -0.00230 14 4XX 0.00286 -0.02007 -0.00298 -0.00414 0.00530 15 4YY -0.01592 0.00040 0.00190 0.00016 -0.01124 16 4ZZ -0.00423 0.01194 0.00169 0.00330 -0.00508 17 4XY -0.00037 0.00163 0.00777 0.00031 0.00004 18 4XZ 0.00069 -0.00471 -0.00006 0.01655 0.00100 19 4YZ 0.00057 0.00052 0.00080 0.00291 0.00036 20 4 C 1S -0.03417 -0.03412 -0.00808 -0.07169 0.00272 21 2S 0.05963 0.06705 0.01946 0.14981 0.02526 22 2PX -0.07161 -0.04201 -0.04142 -0.12825 -0.02911 23 2PY -0.02543 -0.02396 0.20723 -0.04426 -0.00515 24 2PZ -0.14597 -0.12331 -0.04161 -0.25397 -0.13371 25 3S 0.02628 0.08021 -0.00596 0.10803 -0.00536 26 3PX -0.00948 0.00208 -0.03222 -0.06504 0.00363 27 3PY -0.00844 -0.00415 0.13770 -0.02063 0.00235 28 3PZ -0.03658 -0.03299 0.00538 -0.06236 -0.02884 29 4XX -0.00395 -0.01183 -0.00074 -0.00480 -0.00254 30 4YY -0.00421 -0.00324 -0.00271 -0.00511 -0.00232 31 4ZZ 0.00835 0.00997 0.00215 -0.00167 0.00525 32 4XY 0.00035 -0.00092 -0.00574 0.00063 -0.00017 33 4XZ 0.00846 -0.00435 0.00168 0.00999 0.01007 34 4YZ 0.00220 0.00136 -0.01072 0.00226 0.00156 35 5 C 1S -0.03420 -0.04589 -0.00185 0.06521 0.00265 36 2S 0.05968 0.09169 0.00642 -0.13728 0.02541 37 2PX -0.09616 -0.09146 -0.03137 0.16081 -0.05207 38 2PY -0.01286 -0.01521 0.21091 0.00127 0.00514 39 2PZ 0.13300 0.15362 -0.00393 -0.20800 0.12680 40 3S 0.02642 0.09718 -0.01517 -0.09183 -0.00520 41 3PX -0.01581 -0.01699 -0.02289 0.07554 -0.00135 42 3PY -0.00510 -0.00273 0.13728 0.00275 0.00409 43 3PZ 0.03496 0.04126 -0.02687 -0.04283 0.02876 44 4XX -0.00111 -0.01256 -0.00019 -0.00041 0.00065 45 4YY -0.00445 -0.00424 -0.00063 0.00484 -0.00252 46 4ZZ 0.00573 0.00983 0.00053 0.00617 0.00224 47 4XY -0.00022 -0.00064 -0.00764 0.00051 -0.00094 48 4XZ -0.01040 -0.00189 -0.00050 0.00999 -0.01097 49 4YZ -0.00099 -0.00031 0.01001 0.00102 -0.00098 50 6 C 1S 0.00852 0.01071 0.00245 0.00990 -0.00489 51 2S -0.01991 -0.02721 -0.00806 -0.02718 -0.00839 52 2PX 0.03513 0.03415 0.00289 0.03009 0.02017 53 2PY 0.00877 0.01099 -0.01655 0.00913 0.00312 54 2PZ 0.01603 0.01002 0.00462 0.02059 0.05710 55 3S -0.00827 -0.05217 0.00387 0.00205 0.00790 56 3PX 0.01631 0.03717 0.00738 0.00840 0.01330 57 3PY 0.00389 0.01142 -0.02626 0.00148 0.00013 58 3PZ -0.00581 -0.01663 -0.01589 -0.01830 0.00721 59 4XX 0.00033 0.00204 0.00581 0.00204 0.00068 60 4YY 0.00025 -0.00005 -0.00421 0.00019 0.00004 61 4ZZ 0.00160 0.00144 -0.00076 0.00273 0.00063 62 4XY 0.00044 0.00097 -0.00945 0.00141 0.00009 63 4XZ 0.00411 0.00501 0.00100 0.00862 0.00561 64 4YZ 0.00098 0.00122 0.00275 0.00196 0.00163 65 7 H 1S -0.02693 0.00000 -0.00344 -0.04838 -0.05327 66 2S -0.02836 0.00531 -0.01249 -0.09708 -0.04944 67 8 C 1S 0.00856 0.01226 0.00162 -0.00809 -0.00476 68 2S -0.02002 -0.03153 -0.00574 0.02264 -0.00867 69 2PX 0.03743 0.04049 0.00070 -0.02679 0.03022 70 2PY 0.00780 0.01131 -0.01746 -0.00413 -0.00289 71 2PZ -0.01045 -0.00749 -0.00120 0.01479 -0.05286 72 3S -0.00853 -0.05088 0.00323 -0.01113 0.00753 73 3PX 0.01504 0.03394 0.00409 0.00031 0.01458 74 3PY 0.00468 0.01325 -0.02482 0.00130 -0.00115 75 3PZ 0.00815 0.02484 0.01752 -0.01681 -0.00474 76 4XX 0.00161 0.00432 0.00539 -0.00448 0.00236 77 4YY 0.00011 -0.00027 -0.00471 0.00045 -0.00019 78 4ZZ 0.00047 0.00020 -0.00025 -0.00034 -0.00078 79 4XY 0.00022 0.00081 -0.00891 -0.00002 -0.00008 80 4XZ -0.00417 -0.00605 0.00178 0.00730 -0.00532 81 4YZ -0.00083 -0.00127 -0.00381 0.00175 -0.00162 82 9 H 1S -0.02688 -0.00839 0.00092 0.04784 -0.05319 83 2S -0.02823 -0.01146 -0.00384 0.09728 -0.04935 84 10 C 1S 0.00606 0.00826 0.00070 0.00069 0.02608 85 2S -0.01243 -0.01741 -0.00260 -0.00142 -0.03843 86 2PX 0.01628 0.02353 0.05690 0.00256 0.05884 87 2PY 0.00624 0.00781 -0.12225 0.00456 0.00881 88 2PZ 0.00117 0.00476 0.00890 -0.03516 0.00481 89 3S -0.03842 -0.05757 -0.01928 -0.00418 -0.06375 90 3PX 0.01592 0.01673 0.05793 0.00127 0.02867 91 3PY 0.00647 0.00417 -0.09626 0.00344 0.00095 92 3PZ 0.00105 0.00358 0.00813 -0.02744 0.00245 93 4XX -0.00085 -0.00027 0.00063 -0.00049 0.00040 94 4YY 0.00042 0.00006 -0.00034 0.00008 0.00149 95 4ZZ 0.00090 0.00041 -0.00099 0.00046 0.00117 96 4XY -0.00047 -0.00042 -0.00049 0.00007 -0.00002 97 4XZ -0.00016 -0.00031 0.00032 0.00295 -0.00011 98 4YZ -0.00002 -0.00008 -0.00003 0.00071 0.00001 99 11 H 1S 0.01903 0.01641 0.00016 0.03119 0.03904 100 2S 0.02801 0.03730 0.00972 0.05932 0.03875 101 12 H 1S 0.01908 0.02152 -0.00241 -0.02778 0.03915 102 2S 0.02813 0.04704 0.00480 -0.05260 0.03899 11 12 13 14 15 11 3PX 0.04610 12 3PY 0.01608 0.15618 13 3PZ -0.00069 -0.00354 0.04667 14 4XX -0.00575 -0.00191 -0.00104 0.00184 15 4YY 0.00158 0.00154 0.00012 -0.00011 0.00092 16 4ZZ 0.00358 0.00118 0.00084 -0.00097 0.00032 17 4XY 0.00102 0.00501 -0.00001 -0.00009 0.00006 18 4XZ -0.00132 -0.00036 0.00400 0.00012 -0.00004 19 4YZ 0.00017 0.00046 0.00069 -0.00006 0.00003 20 4 C 1S -0.00318 -0.00197 -0.01107 0.00149 0.00180 21 2S 0.02220 0.00860 0.03160 -0.00397 -0.00411 22 2PX 0.01051 -0.02592 -0.05666 0.01183 0.00175 23 2PY 0.00893 0.13767 -0.01903 0.00066 0.00316 24 2PZ -0.02994 -0.01962 -0.07353 0.00351 0.00557 25 3S 0.02455 -0.00752 0.01668 -0.00602 -0.00237 26 3PX 0.00628 -0.02093 -0.02391 0.00392 -0.00013 27 3PY 0.00806 0.09239 -0.00845 -0.00053 0.00182 28 3PZ -0.00522 0.00666 -0.01676 0.00139 0.00137 29 4XX -0.00296 -0.00021 -0.00202 0.00079 0.00011 30 4YY -0.00109 -0.00183 -0.00099 0.00016 0.00028 31 4ZZ 0.00169 0.00139 0.00019 -0.00070 -0.00032 32 4XY -0.00070 -0.00450 0.00003 0.00011 -0.00002 33 4XZ -0.00146 0.00094 0.00369 0.00046 -0.00033 34 4YZ -0.00034 -0.00735 0.00099 0.00005 -0.00015 35 5 C 1S -0.00501 -0.00093 0.01044 0.00002 0.00191 36 2S 0.02727 0.00579 -0.02793 -0.00100 -0.00433 37 2PX -0.00648 -0.02151 0.07038 0.01236 0.00296 38 2PY 0.00926 0.13925 0.00218 0.00022 0.00100 39 2PZ 0.04091 -0.00253 -0.05780 0.00210 -0.00565 40 3S 0.02685 -0.00897 -0.01141 -0.00363 -0.00252 41 3PX 0.00070 -0.01620 0.02847 0.00374 0.00036 42 3PY 0.00714 0.09153 0.00024 -0.00098 0.00052 43 3PZ 0.00753 -0.01906 -0.01014 0.00020 -0.00152 44 4XX -0.00334 0.00009 0.00027 0.00093 0.00002 45 4YY -0.00122 -0.00063 0.00099 0.00004 0.00028 46 4ZZ 0.00176 0.00013 0.00116 -0.00094 -0.00021 47 4XY -0.00078 -0.00576 0.00054 0.00010 -0.00006 48 4XZ -0.00015 -0.00028 0.00400 -0.00026 0.00041 49 4YZ 0.00041 0.00673 0.00039 -0.00014 0.00009 50 6 C 1S -0.00449 0.00158 0.00671 -0.00161 0.00007 51 2S -0.00158 -0.00627 -0.01694 0.00379 0.00015 52 2PX -0.00896 0.00590 0.02678 -0.00826 -0.00030 53 2PY -0.00736 -0.02508 0.00898 -0.00307 0.00143 54 2PZ 0.00847 0.00680 0.03587 -0.00136 -0.00005 55 3S -0.01050 0.00276 -0.00842 0.00360 0.00014 56 3PX 0.00683 0.00701 0.00509 -0.00383 -0.00039 57 3PY -0.00253 -0.02680 0.00201 -0.00147 0.00083 58 3PZ -0.00318 -0.00975 0.00400 0.00115 0.00016 59 4XX 0.00163 0.00409 -0.00033 -0.00002 -0.00004 60 4YY -0.00041 -0.00288 0.00032 -0.00006 -0.00001 61 4ZZ -0.00071 -0.00064 0.00258 -0.00037 0.00000 62 4XY -0.00008 -0.00665 0.00030 0.00011 -0.00012 63 4XZ 0.00178 0.00030 0.00350 -0.00012 -0.00014 64 4YZ 0.00077 0.00244 0.00095 -0.00003 -0.00005 65 7 H 1S -0.00471 -0.00032 -0.01345 -0.00484 0.00065 66 2S -0.00453 -0.00605 -0.02689 -0.00396 0.00105 67 8 C 1S -0.00325 0.00094 -0.00744 -0.00195 0.00010 68 2S -0.00452 -0.00472 0.01681 0.00446 0.00010 69 2PX -0.00153 0.00380 -0.03356 -0.01017 0.00031 70 2PY -0.00831 -0.02620 -0.00497 -0.00393 -0.00013 71 2PZ -0.01446 -0.00069 0.02946 0.00038 0.00001 72 3S -0.01169 0.00337 0.00620 0.00469 0.00008 73 3PX 0.00718 0.00456 -0.00487 -0.00403 0.00000 74 3PY -0.00284 -0.02597 0.00023 -0.00206 -0.00033 75 3PZ 0.00405 0.01340 0.00285 -0.00123 -0.00024 76 4XX 0.00222 0.00390 -0.00080 0.00004 -0.00011 77 4YY -0.00050 -0.00333 0.00002 -0.00009 0.00002 78 4ZZ -0.00076 -0.00020 -0.00170 -0.00041 0.00004 79 4XY -0.00007 -0.00611 0.00042 0.00017 -0.00006 80 4XZ -0.00187 0.00148 0.00350 0.00009 0.00014 81 4YZ -0.00095 -0.00322 0.00085 0.00000 0.00004 82 9 H 1S -0.00695 0.00085 0.01261 -0.00600 0.00078 83 2S -0.00910 -0.00373 0.02633 -0.00594 0.00123 84 10 C 1S 0.01212 0.00104 0.00099 0.00024 -0.00043 85 2S -0.01710 -0.00191 -0.00137 -0.00095 0.00051 86 2PX 0.02194 0.04793 0.00205 0.00040 -0.00027 87 2PY -0.00783 -0.10093 0.00259 0.00033 -0.00005 88 2PZ 0.00468 0.00750 -0.02714 0.00046 -0.00007 89 3S -0.02693 -0.01328 -0.00176 0.00066 0.00128 90 3PX 0.01038 0.04558 -0.00027 -0.00106 -0.00028 91 3PY -0.00871 -0.07702 0.00224 -0.00010 -0.00022 92 3PZ 0.00218 0.00697 -0.01012 0.00034 -0.00006 93 4XX 0.00084 0.00020 -0.00036 0.00046 -0.00001 94 4YY 0.00048 0.00009 0.00009 0.00005 -0.00002 95 4ZZ -0.00032 -0.00078 0.00037 -0.00025 0.00000 96 4XY 0.00026 0.00018 0.00008 0.00024 -0.00004 97 4XZ -0.00015 0.00021 0.00272 0.00008 -0.00002 98 4YZ -0.00004 0.00001 0.00070 0.00003 0.00005 99 11 H 1S 0.00339 0.00063 0.02916 -0.00233 -0.00019 100 2S 0.00742 0.00668 0.03846 -0.00388 -0.00045 101 12 H 1S 0.00834 -0.00185 -0.02798 -0.00259 -0.00018 102 2S 0.01397 0.00339 -0.03692 -0.00393 -0.00047 16 17 18 19 20 16 4ZZ 0.00124 17 4XY 0.00004 0.00026 18 4XZ -0.00006 0.00002 0.00110 19 4YZ 0.00001 -0.00004 0.00007 0.00071 20 4 C 1S -0.00501 -0.00056 -0.00432 -0.00107 2.05266 21 2S 0.00827 0.00118 0.00879 0.00216 -0.06370 22 2PX -0.00822 0.00047 0.00431 -0.00184 0.00028 23 2PY -0.00157 0.00491 -0.00189 0.01102 -0.00085 24 2PZ 0.00211 -0.00174 -0.01161 -0.00283 -0.00032 25 3S 0.00876 0.00044 0.00663 0.00147 -0.16637 26 3PX -0.00316 -0.00023 -0.00007 -0.00168 0.00273 27 3PY -0.00052 0.00292 -0.00174 0.00784 -0.00004 28 3PZ 0.00076 -0.00013 -0.00291 -0.00093 -0.00396 29 4XX -0.00043 -0.00003 0.00016 -0.00017 -0.01751 30 4YY -0.00037 -0.00007 -0.00032 0.00006 -0.01146 31 4ZZ 0.00048 0.00001 -0.00052 -0.00004 -0.01931 32 4XY -0.00008 -0.00005 0.00007 0.00035 -0.00113 33 4XZ -0.00057 0.00003 0.00061 0.00005 0.00235 34 4YZ -0.00006 -0.00026 0.00008 0.00006 -0.00009 35 5 C 1S -0.00364 -0.00024 0.00537 0.00035 -0.00326 36 2S 0.00552 0.00055 -0.01075 -0.00084 0.00864 37 2PX -0.00804 -0.00010 0.00183 0.00110 -0.00318 38 2PY 0.00008 0.00700 0.00051 -0.01042 -0.00043 39 2PZ -0.00670 0.00053 -0.01129 -0.00126 0.01454 40 3S 0.00652 -0.00012 -0.00912 -0.00045 -0.00407 41 3PX -0.00285 -0.00038 0.00199 0.00133 -0.00804 42 3PY 0.00093 0.00437 0.00094 -0.00735 -0.00261 43 3PZ -0.00208 -0.00042 -0.00265 -0.00007 -0.00072 44 4XX -0.00064 -0.00006 -0.00002 0.00007 0.00131 45 4YY -0.00023 0.00002 0.00041 -0.00012 0.00013 46 4ZZ 0.00075 -0.00001 0.00037 0.00015 -0.00212 47 4XY -0.00001 -0.00003 0.00000 -0.00036 0.00017 48 4XZ 0.00047 -0.00001 0.00032 0.00010 -0.00052 49 4YZ 0.00015 0.00025 0.00002 0.00006 -0.00022 50 6 C 1S 0.00089 -0.00025 -0.00137 -0.00014 0.01706 51 2S -0.00184 0.00048 0.00276 0.00020 -0.03424 52 2PX 0.00291 -0.00164 -0.00680 -0.00387 0.07700 53 2PY -0.00043 0.00101 -0.00371 0.01032 0.02037 54 2PZ -0.00004 -0.00059 -0.00148 -0.00073 0.00698 55 3S -0.00254 0.00023 0.00427 0.00023 0.00282 56 3PX 0.00184 -0.00036 -0.00184 -0.00220 0.01083 57 3PY -0.00043 0.00032 -0.00194 0.00748 0.00440 58 3PZ -0.00074 -0.00042 -0.00128 -0.00077 -0.00113 59 4XX 0.00022 0.00012 0.00024 0.00020 -0.00639 60 4YY 0.00001 -0.00010 -0.00010 -0.00016 0.00153 61 4ZZ 0.00007 -0.00004 -0.00024 -0.00003 0.00313 62 4XY 0.00001 -0.00013 0.00020 -0.00034 -0.00209 63 4XZ -0.00009 0.00009 0.00039 0.00010 -0.00069 64 4YZ 0.00001 -0.00005 0.00008 0.00003 -0.00010 65 7 H 1S 0.00769 -0.00062 -0.00524 -0.00048 -0.06032 66 2S 0.00511 -0.00080 -0.00764 -0.00105 -0.01357 67 8 C 1S 0.00120 -0.00019 0.00083 0.00021 -0.00361 68 2S -0.00245 0.00035 -0.00156 -0.00039 0.00633 69 2PX 0.00401 -0.00187 0.00461 0.00391 -0.00482 70 2PY 0.00208 0.00309 0.00256 -0.00993 -0.00039 71 2PZ 0.00024 -0.00001 -0.00064 0.00094 0.00702 72 3S -0.00357 -0.00003 -0.00286 -0.00048 0.02587 73 3PX 0.00179 -0.00068 0.00100 0.00230 -0.00678 74 3PY 0.00125 0.00180 0.00128 -0.00730 -0.00075 75 3PZ 0.00060 0.00013 -0.00159 0.00050 0.01011 76 4XX 0.00011 0.00014 -0.00039 -0.00017 -0.00014 77 4YY 0.00002 -0.00012 0.00010 0.00014 -0.00039 78 4ZZ 0.00018 -0.00005 0.00024 0.00004 0.00003 79 4XY -0.00008 -0.00022 -0.00013 0.00031 0.00006 80 4XZ 0.00020 -0.00002 0.00029 0.00002 -0.00027 81 4YZ 0.00001 0.00002 0.00006 0.00008 0.00004 82 9 H 1S 0.00872 -0.00041 0.00255 0.00116 -0.00823 83 2S 0.00689 -0.00042 0.00550 0.00141 -0.01321 84 10 C 1S -0.00032 0.00012 0.00005 0.00002 -0.00322 85 2S 0.00090 -0.00027 -0.00018 0.00000 0.00859 86 2PX 0.00004 -0.00035 0.00032 0.00005 -0.01209 87 2PY -0.00116 0.00061 -0.00001 -0.00004 -0.00248 88 2PZ -0.00034 -0.00014 -0.00298 -0.00065 0.00814 89 3S 0.00114 -0.00059 -0.00003 -0.00010 -0.00496 90 3PX 0.00065 0.00006 0.00007 0.00014 0.00272 91 3PY -0.00065 -0.00008 -0.00007 -0.00005 0.00317 92 3PZ -0.00029 -0.00007 -0.00277 -0.00057 0.00721 93 4XX -0.00022 0.00011 0.00008 0.00003 -0.00178 94 4YY -0.00002 -0.00007 0.00000 0.00004 -0.00007 95 4ZZ 0.00006 -0.00002 -0.00004 -0.00008 0.00119 96 4XY -0.00008 -0.00008 0.00004 -0.00008 -0.00066 97 4XZ -0.00003 0.00003 -0.00013 -0.00021 0.00085 98 4YZ -0.00008 -0.00007 -0.00014 0.00065 0.00031 99 11 H 1S 0.00007 -0.00032 -0.00103 -0.00006 0.01281 100 2S 0.00099 -0.00015 -0.00055 0.00017 0.01604 101 12 H 1S 0.00031 -0.00026 0.00053 0.00006 -0.00088 102 2S 0.00103 -0.00013 -0.00041 -0.00001 0.00088 21 22 23 24 25 21 2S 0.33014 22 2PX 0.00275 0.41799 23 2PY 0.00343 0.01487 0.33178 24 2PZ -0.00525 -0.00118 0.00119 0.42185 25 3S 0.25674 -0.00228 -0.01511 0.00916 0.22553 26 3PX -0.01545 0.13314 -0.02103 0.00523 -0.01056 27 3PY -0.00060 -0.01973 0.21929 -0.00595 -0.01178 28 3PZ 0.02258 0.00116 0.00530 0.12305 0.01742 29 4XX -0.00245 0.01218 -0.00033 0.00586 -0.00193 30 4YY -0.01568 0.00046 0.00176 -0.00069 -0.01105 31 4ZZ 0.00073 -0.01698 -0.00200 0.00127 0.00191 32 4XY 0.00240 0.00218 0.00416 0.00026 0.00187 33 4XZ -0.00398 0.00533 0.00008 -0.01836 -0.00584 34 4YZ 0.00027 0.00077 -0.00623 -0.00220 0.00047 35 5 C 1S 0.00864 -0.00063 -0.00175 -0.01481 -0.00404 36 2S -0.02039 0.00268 0.00617 0.03853 -0.00973 37 2PX 0.00930 0.00656 -0.00230 -0.01385 -0.02569 38 2PY 0.00264 -0.00084 -0.01830 -0.00056 -0.01358 39 2PZ -0.03779 0.00643 0.00634 0.04946 -0.05086 40 3S -0.00971 -0.03422 -0.01040 0.04694 0.00434 41 3PX 0.01410 0.00982 0.00012 -0.03886 0.00259 42 3PY 0.00531 0.00014 -0.02700 -0.00666 -0.00258 43 3PZ -0.00916 -0.01463 -0.01166 0.01543 -0.01391 44 4XX -0.00251 0.00179 0.00243 0.00511 -0.00415 45 4YY -0.00002 0.00015 -0.00182 0.00050 0.00002 46 4ZZ 0.00474 -0.00366 -0.00117 -0.01157 0.00558 47 4XY -0.00050 0.00124 -0.00842 0.00106 -0.00007 48 4XZ 0.00135 -0.00086 -0.00019 -0.00142 0.00121 49 4YZ 0.00056 -0.00159 0.00693 -0.00139 -0.00017 50 6 C 1S -0.03421 -0.07848 -0.01373 -0.00515 0.00257 51 2S 0.05962 0.16193 0.02701 0.01497 0.02590 52 2PX -0.15885 -0.29098 -0.10660 -0.02443 -0.12552 53 2PY -0.04317 -0.11556 0.19087 -0.01381 -0.03637 54 2PZ -0.01006 -0.02141 -0.01218 0.01362 -0.04530 55 3S 0.02528 0.13201 0.02150 -0.02544 -0.00365 56 3PX -0.03537 -0.08104 -0.05016 -0.01653 -0.02358 57 3PY -0.01358 -0.04845 0.12910 -0.00787 -0.00989 58 3PZ -0.00960 0.01478 -0.01091 0.03442 -0.01878 59 4XX 0.01131 0.00361 0.00564 0.00139 0.00994 60 4YY -0.00368 -0.00460 -0.00548 0.00040 -0.00148 61 4ZZ -0.00742 -0.01154 -0.00214 -0.00280 -0.00820 62 4XY 0.00383 0.00559 -0.01053 0.00040 0.00379 63 4XZ 0.00183 0.00358 0.00113 -0.01294 -0.00103 64 4YZ 0.00030 0.00049 -0.00031 -0.00294 -0.00102 65 7 H 1S 0.11439 -0.15001 -0.01269 0.22170 0.10375 66 2S 0.02595 -0.13417 -0.01491 0.20049 0.03386 67 8 C 1S 0.00636 0.00476 0.00085 -0.00705 0.02560 68 2S -0.01339 -0.01040 -0.00250 0.01543 -0.03761 69 2PX 0.01098 -0.01899 0.03377 -0.02909 0.02705 70 2PY 0.00027 0.01136 -0.12560 -0.00151 0.01093 71 2PZ -0.01528 -0.02942 0.00664 0.00592 -0.04427 72 3S -0.03828 -0.03230 0.00338 0.04345 -0.06084 73 3PX 0.00968 -0.01600 0.02379 -0.01830 0.01076 74 3PY 0.00042 0.00918 -0.10388 -0.00085 0.00715 75 3PZ -0.01373 -0.02014 0.01242 -0.00029 -0.02067 76 4XX 0.00034 0.00158 0.00103 0.00104 0.00059 77 4YY 0.00042 0.00044 -0.00026 0.00004 0.00148 78 4ZZ -0.00027 -0.00199 -0.00045 -0.00133 0.00081 79 4XY -0.00010 0.00102 -0.00007 0.00048 0.00025 80 4XZ 0.00095 -0.00077 -0.00047 -0.00097 0.00033 81 4YZ -0.00005 -0.00036 0.00073 -0.00023 0.00019 82 9 H 1S 0.01924 -0.01347 0.00003 -0.03272 0.03758 83 2S 0.02855 -0.02060 -0.00701 -0.06590 0.03797 84 10 C 1S 0.00849 0.01420 0.00246 -0.00466 -0.00424 85 2S -0.02011 -0.03760 -0.00733 0.01046 -0.00879 86 2PX 0.03178 0.03612 0.01160 -0.00837 0.04524 87 2PY 0.00466 0.02000 -0.01256 0.00229 0.02566 88 2PZ -0.02259 -0.02817 -0.00373 0.01455 0.00920 89 3S -0.00834 -0.02606 -0.00980 0.05372 0.00784 90 3PX 0.00583 -0.00796 0.01393 -0.01629 0.00883 91 3PY -0.00468 0.00126 -0.02159 0.00124 0.00754 92 3PZ -0.01631 -0.03396 -0.00327 0.02940 -0.00699 93 4XX 0.00407 0.00957 0.00296 -0.00044 0.00422 94 4YY 0.00047 0.00067 -0.00035 0.00021 0.00058 95 4ZZ -0.00242 -0.00408 -0.00204 -0.00031 -0.00354 96 4XY 0.00144 0.00401 -0.00273 0.00026 0.00167 97 4XZ -0.00160 -0.00471 -0.00358 0.00055 -0.00278 98 4YZ -0.00065 -0.00331 0.00995 -0.00026 -0.00131 99 11 H 1S -0.02732 -0.04064 -0.00581 -0.02410 -0.05482 100 2S -0.02888 -0.07994 -0.01073 -0.05445 -0.05075 101 12 H 1S 0.00189 0.00263 0.00086 -0.00323 0.01490 102 2S -0.00092 0.00189 0.00374 -0.00263 0.01846 26 27 28 29 30 26 3PX 0.04973 27 3PY -0.02266 0.14870 28 3PZ 0.00202 0.00188 0.04253 29 4XX 0.00332 -0.00137 0.00123 0.00102 30 4YY 0.00072 0.00122 -0.00146 0.00018 0.00095 31 4ZZ -0.00432 0.00008 0.00064 -0.00054 -0.00001 32 4XY 0.00031 0.00234 -0.00048 0.00002 0.00006 33 4XZ 0.00155 -0.00006 -0.00459 0.00005 0.00024 34 4YZ 0.00085 -0.00395 -0.00095 -0.00008 0.00006 35 5 C 1S -0.00809 -0.00265 -0.00050 0.00105 0.00015 36 2S 0.01240 0.00638 0.01102 -0.00189 -0.00007 37 2PX 0.00060 -0.00020 0.01204 0.00211 0.00045 38 2PY 0.00174 -0.02493 0.01488 0.00181 -0.00305 39 2PZ 0.03644 0.01080 0.02254 -0.00406 -0.00029 40 3S 0.00025 -0.00204 0.01450 -0.00349 0.00008 41 3PX 0.00331 0.00149 -0.00501 -0.00010 0.00008 42 3PY 0.00132 -0.02591 0.00738 0.00116 -0.00236 43 3PZ 0.00459 -0.00497 0.00522 -0.00173 0.00013 44 4XX 0.00025 0.00150 0.00199 0.00037 0.00010 45 4YY -0.00012 -0.00159 0.00010 0.00010 0.00005 46 4ZZ -0.00187 -0.00036 -0.00404 -0.00039 -0.00018 47 4XY 0.00111 -0.00630 -0.00011 0.00003 0.00006 48 4XZ -0.00203 -0.00025 -0.00076 0.00005 0.00002 49 4YZ -0.00143 0.00451 -0.00007 -0.00003 -0.00005 50 6 C 1S -0.01147 -0.00032 -0.00266 -0.00632 0.00152 51 2S 0.03907 0.00232 -0.00416 0.01122 -0.00358 52 2PX -0.08048 -0.04817 -0.02639 -0.00407 0.00464 53 2PY -0.04580 0.13017 -0.01833 -0.00543 0.00596 54 2PZ -0.00032 -0.00400 0.03243 -0.00272 0.00106 55 3S 0.02728 0.00186 -0.01536 0.00957 -0.00191 56 3PX -0.01984 -0.02639 -0.00938 -0.00121 0.00047 57 3PY -0.02175 0.08686 -0.01138 -0.00323 0.00354 58 3PZ 0.00795 -0.00878 0.01643 0.00088 0.00060 59 4XX 0.00076 0.00370 0.00208 -0.00010 -0.00047 60 4YY -0.00049 -0.00325 0.00025 -0.00039 0.00023 61 4ZZ -0.00394 -0.00071 -0.00154 -0.00017 0.00029 62 4XY 0.00266 -0.00765 0.00010 0.00016 -0.00017 63 4XZ 0.00079 0.00059 -0.00274 -0.00018 0.00001 64 4YZ -0.00016 0.00028 -0.00025 0.00006 -0.00010 65 7 H 1S -0.04856 -0.00206 0.07046 -0.00216 -0.00614 66 2S -0.03785 -0.00346 0.05527 -0.00171 -0.00228 67 8 C 1S 0.00661 0.00089 -0.00995 -0.00013 -0.00040 68 2S -0.00903 -0.00193 0.01352 0.00026 0.00054 69 2PX -0.01883 0.02776 -0.01625 -0.00217 0.00013 70 2PY 0.01305 -0.10282 -0.00616 -0.00035 -0.00011 71 2PZ -0.01936 0.00676 0.00037 -0.00125 0.00016 72 3S -0.01369 0.00410 0.01958 0.00083 0.00118 73 3PX -0.00931 0.02018 -0.00415 -0.00193 -0.00003 74 3PY 0.01215 -0.08150 -0.00299 -0.00021 -0.00022 75 3PZ -0.00727 0.01159 -0.00022 -0.00113 0.00008 76 4XX 0.00154 0.00077 0.00139 -0.00010 -0.00009 77 4YY 0.00045 -0.00019 -0.00046 -0.00006 0.00009 78 4ZZ -0.00155 -0.00030 -0.00173 0.00011 -0.00002 79 4XY 0.00068 0.00023 -0.00005 -0.00010 0.00014 80 4XZ -0.00122 -0.00025 0.00010 0.00007 -0.00004 81 4YZ -0.00024 0.00004 -0.00052 -0.00008 0.00013 82 9 H 1S -0.02093 -0.00126 -0.01921 0.00004 -0.00007 83 2S -0.02531 -0.00551 -0.02772 -0.00040 -0.00029 84 10 C 1S 0.00393 0.00109 0.00761 -0.00077 0.00010 85 2S -0.01550 -0.00333 -0.00830 0.00167 0.00006 86 2PX 0.02989 0.01534 0.02920 -0.00323 -0.00120 87 2PY 0.02147 -0.02199 -0.00486 -0.00320 0.00348 88 2PZ -0.00041 -0.00010 -0.01525 0.00434 -0.00037 89 3S -0.01227 -0.00749 0.00513 0.00215 0.00013 90 3PX 0.00142 0.01572 0.00693 -0.00120 -0.00101 91 3PY 0.00833 -0.02247 -0.00746 -0.00185 0.00243 92 3PZ -0.00529 0.00088 0.00418 0.00075 -0.00004 93 4XX 0.00383 0.00127 0.00087 0.00006 -0.00010 94 4YY 0.00054 0.00008 0.00068 -0.00011 0.00000 95 4ZZ -0.00186 -0.00132 -0.00062 0.00007 0.00007 96 4XY 0.00186 -0.00163 0.00081 0.00011 -0.00013 97 4XZ -0.00103 -0.00207 0.00144 -0.00034 0.00007 98 4YZ -0.00179 0.00731 0.00002 -0.00022 0.00017 99 11 H 1S -0.01374 -0.00090 -0.00073 0.00052 0.00108 100 2S -0.02563 0.00000 -0.00790 -0.00281 0.00131 101 12 H 1S 0.00144 0.00033 -0.00214 -0.00006 0.00013 102 2S 0.00404 0.00295 -0.00624 -0.00023 -0.00012 31 32 33 34 35 31 4ZZ 0.00128 32 4XY -0.00017 0.00055 33 4XZ -0.00038 -0.00003 0.00160 34 4YZ -0.00002 0.00021 0.00018 0.00041 35 5 C 1S -0.00189 0.00022 0.00115 0.00003 2.05265 36 2S 0.00418 -0.00060 -0.00265 -0.00019 -0.06368 37 2PX -0.00530 0.00122 0.00256 0.00138 0.00021 38 2PY 0.00121 -0.00710 0.00107 -0.00808 -0.00079 39 2PZ 0.00994 -0.00035 -0.00426 0.00057 0.00046 40 3S 0.00487 -0.00035 -0.00304 0.00067 -0.16637 41 3PX -0.00204 0.00098 0.00257 0.00133 0.00199 42 3PY 0.00093 -0.00536 0.00088 -0.00525 0.00037 43 3PZ 0.00324 0.00058 -0.00156 0.00104 0.00437 44 4XX -0.00028 0.00003 0.00008 -0.00003 -0.01689 45 4YY -0.00019 0.00003 0.00004 -0.00002 -0.01152 46 4ZZ 0.00022 0.00000 0.00028 0.00009 -0.01989 47 4XY -0.00006 0.00017 -0.00002 0.00020 -0.00123 48 4XZ -0.00038 0.00001 0.00004 0.00001 -0.00175 49 4YZ 0.00002 -0.00012 0.00006 -0.00033 -0.00093 50 6 C 1S 0.00306 -0.00211 -0.00104 -0.00017 -0.00360 51 2S -0.00743 0.00410 0.00160 0.00026 0.00629 52 2PX 0.01168 -0.00498 -0.00138 -0.00016 -0.00351 53 2PY 0.00290 0.01055 -0.00085 0.00137 -0.00112 54 2PZ 0.00259 -0.00105 0.01302 0.00287 -0.00765 55 3S -0.00735 0.00256 0.00454 0.00014 0.02591 56 3PX 0.00404 -0.00244 -0.00053 -0.00022 -0.00490 57 3PY 0.00090 0.00761 -0.00084 0.00143 -0.00175 58 3PZ -0.00018 0.00033 0.00300 0.00109 -0.01107 59 4XX -0.00005 -0.00006 -0.00020 -0.00017 -0.00021 60 4YY 0.00021 -0.00014 -0.00007 0.00011 -0.00039 61 4ZZ 0.00045 0.00000 0.00031 0.00010 0.00012 62 4XY -0.00017 0.00012 0.00003 0.00030 0.00009 63 4XZ -0.00012 0.00012 0.00112 0.00020 0.00022 64 4YZ 0.00001 -0.00026 0.00033 -0.00001 0.00002 65 7 H 1S 0.00813 0.00002 -0.01461 -0.00143 -0.00823 66 2S 0.00763 -0.00032 -0.01353 -0.00135 -0.01322 67 8 C 1S 0.00004 0.00005 -0.00024 -0.00008 0.01707 68 2S -0.00031 0.00010 0.00086 0.00032 -0.03426 69 2PX 0.00189 -0.00004 0.00067 0.00060 0.07714 70 2PY 0.00072 0.00064 0.00030 -0.00063 0.02036 71 2PZ 0.00130 -0.00013 0.00090 0.00044 0.00474 72 3S 0.00095 -0.00048 0.00038 -0.00010 0.00279 73 3PX 0.00141 0.00000 0.00109 0.00054 0.01041 74 3PY 0.00058 0.00015 0.00031 0.00005 0.00465 75 3PZ 0.00185 -0.00080 0.00009 -0.00029 0.00257 76 4XX 0.00015 -0.00024 0.00004 -0.00016 -0.00633 77 4YY -0.00006 0.00021 0.00002 0.00017 0.00152 78 4ZZ 0.00003 0.00002 -0.00029 -0.00006 0.00306 79 4XY -0.00007 0.00033 0.00000 0.00034 -0.00212 80 4XZ -0.00027 -0.00015 0.00030 -0.00004 -0.00105 81 4YZ -0.00009 0.00034 0.00002 0.00012 -0.00010 82 9 H 1S -0.00241 0.00013 0.00127 -0.00003 -0.06035 83 2S -0.00269 0.00039 0.00269 0.00042 -0.01359 84 10 C 1S -0.00001 -0.00008 0.00193 0.00041 -0.00320 85 2S 0.00047 0.00011 -0.00416 -0.00087 0.00855 86 2PX 0.00027 -0.00474 0.00615 -0.00037 -0.01055 87 2PY -0.00112 0.00902 0.00059 0.00392 -0.00329 88 2PZ 0.00044 0.00007 -0.00744 -0.00186 -0.00985 89 3S -0.00095 0.00059 -0.00552 -0.00077 -0.00506 90 3PX 0.00120 -0.00360 0.00229 -0.00127 0.00394 91 3PY -0.00035 0.00605 -0.00024 0.00300 0.00252 92 3PZ 0.00175 -0.00061 -0.00358 -0.00087 -0.00698 93 4XX -0.00037 0.00013 0.00008 -0.00002 -0.00145 94 4YY 0.00000 -0.00012 0.00016 0.00006 -0.00012 95 4ZZ 0.00017 0.00004 0.00017 0.00007 0.00091 96 4XY -0.00014 -0.00021 0.00004 0.00002 -0.00070 97 4XZ 0.00024 -0.00020 0.00029 0.00005 -0.00132 98 4YZ 0.00006 0.00029 0.00004 0.00008 -0.00031 99 11 H 1S 0.00201 0.00080 0.00882 0.00205 -0.00086 100 2S 0.00374 -0.00038 0.00846 0.00180 0.00094 101 12 H 1S 0.00071 0.00021 -0.00111 -0.00008 0.01281 102 2S 0.00163 -0.00003 -0.00265 -0.00051 0.01603 36 37 38 39 40 36 2S 0.33011 37 2PX 0.00188 0.41800 38 2PY 0.00375 0.01405 0.33251 39 2PZ 0.00529 -0.00073 0.00928 0.42121 40 3S 0.25665 -0.00124 -0.01497 -0.00833 0.22550 41 3PX -0.01129 0.13371 -0.01875 -0.00162 -0.00771 42 3PY -0.00290 -0.01957 0.21848 -0.00572 -0.01276 43 3PZ -0.02485 0.00203 -0.01621 0.12321 -0.01800 44 4XX -0.00350 0.01278 -0.00024 0.00199 -0.00353 45 4YY -0.01558 0.00021 0.00278 0.00014 -0.01099 46 4ZZ 0.00169 -0.01615 -0.00365 -0.00914 0.00348 47 4XY 0.00253 0.00253 0.00296 -0.00128 0.00227 48 4XZ 0.00290 0.00371 -0.00153 -0.01766 0.00456 49 4YZ 0.00184 -0.00160 0.00613 -0.00355 0.00125 50 6 C 1S 0.00631 0.00347 0.00147 0.00763 0.02566 51 2S -0.01325 -0.00757 -0.00377 -0.01659 -0.03768 52 2PX 0.00807 -0.02775 0.03570 0.02005 0.01931 53 2PY 0.00195 0.01205 -0.12469 0.01549 0.01418 54 2PZ 0.01671 0.02237 0.01163 0.01379 0.04734 55 3S -0.03831 -0.02420 -0.00176 -0.04850 -0.06097 56 3PX 0.00710 -0.02200 0.02667 0.01237 0.00721 57 3PY 0.00189 0.00945 -0.10371 0.01188 0.00842 58 3PZ 0.01519 0.01550 0.00249 0.00556 0.02163 59 4XX 0.00061 0.00137 0.00077 -0.00052 0.00068 60 4YY 0.00043 0.00049 -0.00037 0.00005 0.00147 61 4ZZ -0.00055 -0.00188 -0.00009 0.00068 0.00074 62 4XY -0.00018 0.00113 0.00008 -0.00036 0.00028 63 4XZ -0.00078 0.00156 0.00060 -0.00117 -0.00040 64 4YZ -0.00006 0.00032 -0.00072 -0.00008 -0.00022 65 7 H 1S 0.01924 -0.01892 0.00290 0.02973 0.03777 66 2S 0.02858 -0.03173 -0.00081 0.06163 0.03812 67 8 C 1S -0.03423 -0.07835 -0.01389 -0.00738 0.00254 68 2S 0.05965 0.16233 0.02707 0.01107 0.02594 69 2PX -0.15839 -0.29139 -0.10540 -0.02004 -0.13160 70 2PY -0.04363 -0.11465 0.19010 -0.02174 -0.03216 71 2PZ -0.01395 -0.02222 -0.02211 0.01477 0.02586 72 3S 0.02536 0.12640 0.02353 0.04605 -0.00358 73 3PX -0.03645 -0.07854 -0.04898 0.00105 -0.02651 74 3PY -0.01320 -0.05016 0.12936 -0.00910 -0.00773 75 3PZ 0.00450 -0.02982 -0.00736 0.03194 0.01523 76 4XX 0.01132 0.00378 0.00582 0.00278 0.00912 77 4YY -0.00370 -0.00448 -0.00563 -0.00115 -0.00133 78 4ZZ -0.00741 -0.01186 -0.00218 -0.00265 -0.00753 79 4XY 0.00387 0.00549 -0.01045 0.00082 0.00383 80 4XZ 0.00166 0.00144 0.00022 -0.01299 0.00427 81 4YZ -0.00002 0.00023 -0.00144 -0.00278 0.00101 82 9 H 1S 0.11444 -0.10936 -0.03265 -0.24244 0.10392 83 2S 0.02597 -0.09759 -0.03277 -0.21858 0.03402 84 10 C 1S 0.00845 0.01317 0.00298 0.00680 -0.00439 85 2S -0.02000 -0.03519 -0.00864 -0.01608 -0.00851 86 2PX 0.02749 0.02973 0.01137 0.01009 0.04655 87 2PY 0.00690 0.02243 -0.01192 0.00412 0.02519 88 2PZ 0.02729 0.02891 0.00841 0.02067 -0.00386 89 3S -0.00810 -0.01646 -0.01353 -0.05633 0.00818 90 3PX 0.00293 -0.01498 0.01287 0.00733 0.00765 91 3PY -0.00314 0.00381 -0.02115 0.00408 0.00829 92 3PZ 0.01757 0.02638 0.01049 0.03607 0.00772 93 4XX 0.00342 0.00767 0.00181 0.00146 0.00318 94 4YY 0.00057 0.00121 -0.00193 0.00014 0.00077 95 4ZZ -0.00188 -0.00292 0.00078 -0.00005 -0.00271 96 4XY 0.00152 0.00390 -0.00059 0.00056 0.00177 97 4XZ 0.00262 0.00661 0.00442 0.00134 0.00399 98 4YZ 0.00064 0.00341 -0.01015 0.00127 0.00114 99 11 H 1S 0.00181 0.00205 0.00109 0.00349 0.01493 100 2S -0.00108 0.00142 0.00355 0.00240 0.01846 101 12 H 1S -0.02732 -0.04429 -0.00404 0.01712 -0.05480 102 2S -0.02885 -0.08814 -0.00685 0.04054 -0.05076 41 42 43 44 45 41 3PX 0.04984 42 3PY -0.02076 0.14743 43 3PZ 0.00091 -0.01413 0.04363 44 4XX 0.00347 -0.00127 0.00087 0.00110 45 4YY 0.00035 0.00198 0.00123 0.00024 0.00093 46 4ZZ -0.00403 -0.00079 -0.00253 -0.00071 -0.00005 47 4XY 0.00042 0.00167 0.00022 -0.00001 0.00003 48 4XZ 0.00079 -0.00074 -0.00435 -0.00017 -0.00016 49 4YZ -0.00104 0.00400 -0.00167 -0.00007 -0.00009 50 6 C 1S 0.00480 0.00179 0.01087 -0.00020 -0.00039 51 2S -0.00661 -0.00308 -0.01475 0.00050 0.00049 52 2PX -0.02398 0.02901 0.00993 -0.00197 0.00007 53 2PY 0.01179 -0.10194 0.01666 -0.00016 -0.00001 54 2PZ 0.01411 0.00775 0.00472 0.00058 -0.00010 55 3S -0.00998 0.00148 -0.02193 0.00095 0.00118 56 3PX -0.01082 0.02188 0.00072 -0.00167 -0.00008 57 3PY 0.01079 -0.08140 0.01153 -0.00002 -0.00023 58 3PZ 0.00436 0.00014 0.00111 0.00074 -0.00011 59 4XX 0.00131 0.00054 -0.00118 -0.00004 -0.00007 60 4YY 0.00041 -0.00014 0.00050 -0.00004 0.00004 61 4ZZ -0.00143 -0.00006 0.00153 -0.00003 0.00001 62 4XY 0.00076 0.00029 0.00024 -0.00012 0.00011 63 4XZ 0.00176 0.00038 -0.00027 -0.00015 0.00001 64 4YZ 0.00023 -0.00002 -0.00033 0.00005 -0.00011 65 7 H 1S -0.02400 0.00040 0.01541 0.00035 -0.00009 66 2S -0.02987 -0.00281 0.02331 0.00034 -0.00037 67 8 C 1S -0.01180 -0.00025 0.00064 -0.00638 0.00153 68 2S 0.03780 0.00320 0.01067 0.01119 -0.00359 69 2PX -0.08268 -0.04582 0.01038 -0.00384 0.00472 70 2PY -0.04761 0.13071 0.00263 -0.00541 0.00584 71 2PZ -0.01566 -0.01302 0.03379 -0.00150 -0.00031 72 3S 0.02451 0.00268 0.01969 0.01046 -0.00195 73 3PX -0.01954 -0.02581 0.00539 -0.00095 0.00059 74 3PY -0.02329 0.08782 0.00183 -0.00339 0.00337 75 3PZ -0.01192 -0.00294 0.01514 -0.00162 -0.00066 76 4XX 0.00111 0.00352 -0.00130 -0.00011 -0.00043 77 4YY -0.00044 -0.00339 -0.00008 -0.00042 0.00023 78 4ZZ -0.00416 -0.00051 -0.00002 -0.00009 0.00025 79 4XY 0.00254 -0.00747 0.00074 0.00016 -0.00023 80 4XZ 0.00055 0.00066 -0.00329 -0.00019 -0.00011 81 4YZ 0.00026 -0.00136 0.00001 -0.00009 0.00007 82 9 H 1S -0.03571 -0.00850 -0.07720 -0.00619 -0.00582 83 2S -0.02787 -0.00834 -0.06028 -0.00545 -0.00200 84 10 C 1S 0.00515 0.00047 -0.00690 -0.00017 0.00004 85 2S -0.01665 -0.00285 0.00576 0.00040 0.00019 86 2PX 0.03406 0.01288 -0.02174 -0.00103 -0.00119 87 2PY 0.02064 -0.02124 0.00870 -0.00301 0.00295 88 2PZ 0.00700 0.00296 -0.01993 -0.00195 -0.00039 89 3S -0.01129 -0.00726 -0.00658 0.00041 0.00026 90 3PX 0.00220 0.01411 -0.00850 -0.00055 -0.00081 91 3PY 0.00718 -0.02173 0.01099 -0.00175 0.00200 92 3PZ 0.00442 0.00405 0.00262 0.00037 -0.00042 93 4XX 0.00357 0.00050 -0.00072 0.00000 -0.00007 94 4YY 0.00091 -0.00113 -0.00043 -0.00002 -0.00004 95 4ZZ -0.00185 0.00061 0.00067 0.00016 0.00007 96 4XY 0.00179 -0.00017 -0.00038 0.00010 -0.00011 97 4XZ 0.00174 0.00252 0.00127 0.00021 -0.00008 98 4YZ 0.00169 -0.00741 0.00095 0.00024 -0.00018 99 11 H 1S 0.00107 0.00050 0.00245 -0.00036 0.00014 100 2S 0.00294 0.00323 0.00671 -0.00096 -0.00003 101 12 H 1S -0.01376 -0.00093 -0.00152 0.00319 0.00077 102 2S -0.02664 0.00028 0.00335 -0.00010 0.00104 46 47 48 49 50 46 4ZZ 0.00150 47 4XY -0.00010 0.00063 48 4XZ 0.00041 0.00010 0.00138 49 4YZ 0.00015 -0.00017 0.00025 0.00037 50 6 C 1S 0.00010 0.00005 0.00020 0.00014 2.05263 51 2S -0.00051 0.00009 -0.00072 -0.00041 -0.06365 52 2PX 0.00181 -0.00007 -0.00166 -0.00047 0.00007 53 2PY 0.00039 0.00047 -0.00042 0.00082 -0.00073 54 2PZ -0.00072 0.00011 0.00114 0.00021 -0.00042 55 3S 0.00083 -0.00057 -0.00036 -0.00003 -0.16616 56 3PX 0.00135 -0.00017 -0.00177 -0.00034 -0.00192 57 3PY 0.00031 0.00018 -0.00042 0.00001 -0.00089 58 3PZ -0.00153 0.00089 0.00033 -0.00039 -0.00444 59 4XX 0.00001 -0.00030 -0.00011 0.00012 -0.01668 60 4YY -0.00003 0.00018 -0.00003 -0.00013 -0.01173 61 4ZZ 0.00019 0.00012 0.00033 0.00007 -0.01989 62 4XY -0.00001 0.00045 -0.00004 -0.00030 -0.00174 63 4XZ 0.00033 0.00007 0.00013 0.00006 -0.00169 64 4YZ 0.00010 -0.00029 0.00008 0.00005 -0.00104 65 7 H 1S -0.00271 0.00006 -0.00072 -0.00021 0.01280 66 2S -0.00336 0.00028 -0.00211 -0.00062 0.01595 67 8 C 1S 0.00311 -0.00212 -0.00070 -0.00004 -0.00326 68 2S -0.00739 0.00415 0.00184 0.00007 0.00864 69 2PX 0.01134 -0.00517 -0.00369 -0.00053 0.00081 70 2PY 0.00302 0.01068 -0.00064 0.00046 0.00065 71 2PZ 0.00273 -0.00014 0.01287 0.00304 0.01489 72 3S -0.00820 0.00234 -0.00111 -0.00030 -0.00394 73 3PX 0.00382 -0.00230 -0.00079 -0.00004 0.00836 74 3PY 0.00117 0.00771 -0.00050 -0.00022 0.00107 75 3PZ 0.00146 -0.00142 0.00263 0.00118 0.00061 76 4XX -0.00013 -0.00005 -0.00016 0.00013 0.00099 77 4YY 0.00025 -0.00007 0.00000 -0.00013 0.00022 78 4ZZ 0.00046 -0.00008 -0.00012 -0.00002 -0.00189 79 4XY -0.00011 0.00011 0.00007 -0.00025 0.00037 80 4XZ 0.00034 -0.00008 0.00113 0.00028 0.00111 81 4YZ 0.00008 0.00031 0.00026 -0.00001 0.00016 82 9 H 1S 0.01183 0.00075 0.01166 0.00305 -0.00088 83 2S 0.01109 0.00041 0.01087 0.00246 0.00085 84 10 C 1S -0.00054 -0.00018 -0.00195 -0.00046 0.01703 85 2S 0.00159 0.00031 0.00413 0.00099 -0.03422 86 2PX -0.00114 -0.00505 -0.00461 -0.00011 0.04426 87 2PY -0.00120 0.00938 -0.00257 -0.00292 0.00919 88 2PZ -0.00262 -0.00215 -0.00850 -0.00186 -0.06569 89 3S 0.00064 0.00098 0.00572 0.00084 0.00249 90 3PX 0.00079 -0.00398 -0.00169 0.00093 0.00517 91 3PY -0.00025 0.00645 -0.00098 -0.00223 0.00000 92 3PZ -0.00257 -0.00079 -0.00350 -0.00064 -0.01038 93 4XX -0.00033 0.00006 -0.00011 -0.00001 0.00001 94 4YY -0.00004 -0.00016 -0.00014 -0.00007 0.00203 95 4ZZ 0.00007 0.00015 -0.00009 -0.00004 -0.00374 96 4XY -0.00014 -0.00013 0.00004 -0.00006 -0.00012 97 4XZ -0.00023 0.00023 0.00038 0.00009 0.00518 98 4YZ -0.00006 -0.00030 0.00013 0.00004 0.00113 99 11 H 1S 0.00101 0.00027 0.00088 0.00020 -0.06041 100 2S 0.00229 0.00006 0.00215 0.00073 -0.01364 101 12 H 1S -0.00037 0.00035 -0.00867 -0.00195 -0.00823 102 2S 0.00130 -0.00089 -0.00923 -0.00175 -0.01321 51 52 53 54 55 51 2S 0.33008 52 2PX -0.00305 0.41421 53 2PY 0.00148 0.02247 0.33566 54 2PZ -0.00550 0.00008 0.00269 0.42192 55 3S 0.25613 0.00847 -0.01038 0.01021 0.22495 56 3PX 0.01104 0.13363 -0.02049 -0.00122 0.01219 57 3PY 0.00457 -0.01988 0.21924 -0.00690 -0.00532 58 3PZ 0.02506 -0.00321 0.00222 0.12199 0.01934 59 4XX -0.00406 -0.01195 -0.00317 -0.00152 -0.00364 60 4YY -0.01501 -0.00059 -0.00138 -0.00018 -0.01080 61 4ZZ 0.00170 0.01570 0.00568 0.00869 0.00345 62 4XY 0.00393 -0.00253 -0.00427 0.00073 0.00224 63 4XZ 0.00280 -0.00396 0.00225 0.01708 0.00427 64 4YZ 0.00192 0.00193 -0.00572 0.00617 0.00271 65 7 H 1S -0.02734 0.04255 0.01218 -0.01762 -0.05445 66 2S -0.02878 0.08403 0.02436 -0.04168 -0.05019 67 8 C 1S 0.00865 0.00336 -0.00066 -0.01448 -0.00394 68 2S -0.02037 -0.01049 0.00257 0.03749 -0.01000 69 2PX -0.00392 0.00160 0.01012 0.00581 0.03876 70 2PY -0.00074 0.00881 -0.01321 0.00533 0.00010 71 2PZ -0.03893 -0.01512 0.00198 0.04940 -0.04577 72 3S -0.00998 0.02974 0.00561 0.05116 0.00400 73 3PX -0.01339 -0.00538 0.01198 0.03558 0.00173 74 3PY -0.00096 0.01146 -0.02119 0.01112 -0.00317 75 3PZ -0.01147 0.01601 -0.00180 0.02339 -0.01407 76 4XX -0.00185 -0.00091 -0.00369 0.00390 -0.00310 77 4YY -0.00012 -0.00156 0.00385 0.00054 -0.00057 78 4ZZ 0.00417 0.00510 0.00028 -0.01006 0.00516 79 4XY -0.00068 -0.00291 0.00576 0.00108 -0.00157 80 4XZ -0.00260 -0.00163 -0.00368 0.00428 -0.00260 81 4YZ -0.00035 -0.00232 0.00733 -0.00012 -0.00107 82 9 H 1S 0.00179 -0.00219 -0.00051 -0.00354 0.01560 83 2S -0.00099 -0.00303 0.00169 -0.00279 0.01941 84 10 C 1S -0.03412 -0.04463 -0.00644 0.06568 0.00184 85 2S 0.05975 0.09597 0.01367 -0.13325 0.02664 86 2PX -0.08950 -0.06588 -0.08737 0.15348 -0.08656 87 2PY -0.01523 -0.07300 0.18789 0.01784 -0.04064 88 2PZ 0.13788 0.16062 0.01556 -0.21039 0.09482 89 3S 0.02589 0.04698 0.01129 -0.12809 -0.00485 90 3PX -0.02787 0.01212 -0.05768 0.04476 -0.02186 91 3PY -0.00281 -0.02814 0.12306 -0.00258 -0.01673 92 3PZ 0.02778 0.07087 0.00364 -0.05797 0.01282 93 4XX -0.00086 -0.01179 -0.00004 -0.00182 -0.00339 94 4YY -0.00467 -0.00335 -0.00271 0.00565 -0.00308 95 4ZZ 0.00570 0.00775 0.00200 0.00641 0.00679 96 4XY 0.00002 -0.00162 -0.00703 -0.00109 -0.00133 97 4XZ -0.01036 -0.00090 -0.00233 0.01115 -0.00868 98 4YZ -0.00232 -0.00250 0.01006 0.00249 -0.00206 99 11 H 1S 0.11452 0.10694 0.04395 0.24167 0.10455 100 2S 0.02597 0.09717 0.03672 0.21811 0.03473 101 12 H 1S 0.01918 0.01692 0.00647 -0.03029 0.03827 102 2S 0.02844 0.03133 0.00487 -0.06184 0.03860 56 57 58 59 60 56 3PX 0.05080 57 3PY -0.02384 0.14781 58 3PZ -0.00216 -0.00060 0.04187 59 4XX -0.00301 -0.00110 -0.00115 0.00113 60 4YY -0.00053 -0.00088 -0.00085 0.00023 0.00091 61 4ZZ 0.00374 0.00205 0.00239 -0.00070 -0.00005 62 4XY -0.00009 -0.00239 0.00113 -0.00005 0.00004 63 4XZ -0.00099 0.00151 0.00427 -0.00017 -0.00014 64 4YZ 0.00107 -0.00385 0.00131 -0.00001 -0.00017 65 7 H 1S 0.01286 0.00461 0.00099 0.00341 0.00055 66 2S 0.02411 0.01006 -0.00439 -0.00006 0.00095 67 8 C 1S 0.00828 0.00109 0.00080 0.00124 0.00019 68 2S -0.01501 -0.00014 0.00896 -0.00246 -0.00004 69 2PX 0.00454 0.01133 -0.02099 -0.00045 -0.00107 70 2PY 0.00831 -0.02136 0.00797 -0.00498 0.00273 71 2PZ -0.03970 -0.00554 0.01372 -0.00450 -0.00094 72 3S -0.00088 -0.00106 0.01415 -0.00363 -0.00040 73 3PX -0.00103 0.01015 0.00048 0.00046 -0.00025 74 3PY 0.00923 -0.02222 0.00924 -0.00340 0.00217 75 3PZ -0.00265 -0.00449 0.00493 -0.00126 -0.00064 76 4XX 0.00078 -0.00256 0.00138 0.00039 0.00008 77 4YY -0.00062 0.00290 0.00047 0.00006 0.00010 78 4ZZ 0.00184 0.00006 -0.00353 -0.00026 -0.00022 79 4XY -0.00166 0.00458 0.00071 0.00002 0.00008 80 4XZ -0.00194 -0.00288 0.00132 0.00012 0.00002 81 4YZ -0.00179 0.00481 0.00039 -0.00013 0.00006 82 9 H 1S -0.00129 -0.00044 -0.00286 -0.00013 -0.00008 83 2S -0.00417 0.00054 -0.00746 -0.00084 -0.00016 84 10 C 1S -0.00797 0.00003 0.00811 -0.00009 0.00183 85 2S 0.01702 -0.00100 -0.03465 -0.00142 -0.00428 86 2PX -0.00315 -0.05413 0.03576 0.01270 0.00378 87 2PY -0.03177 0.12702 0.01934 -0.00019 0.00380 88 2PZ 0.07543 0.00668 -0.04573 -0.00007 -0.00470 89 3S -0.00037 0.00144 -0.02904 -0.00004 -0.00205 90 3PX 0.01210 -0.03995 0.00517 0.00460 0.00029 91 3PY -0.01702 0.08258 0.00841 -0.00212 0.00214 92 3PZ 0.02899 -0.00092 -0.01168 -0.00022 -0.00104 93 4XX -0.00346 0.00084 0.00016 0.00070 0.00011 94 4YY -0.00050 -0.00130 0.00134 0.00020 0.00026 95 4ZZ 0.00258 0.00067 0.00190 -0.00063 -0.00025 96 4XY -0.00018 -0.00440 -0.00017 0.00039 -0.00002 97 4XZ -0.00143 -0.00216 0.00273 -0.00005 0.00040 98 4YZ -0.00224 0.00707 0.00026 0.00009 -0.00006 99 11 H 1S 0.03405 0.01596 0.07631 -0.00614 -0.00571 100 2S 0.02729 0.01122 0.05955 -0.00507 -0.00222 101 12 H 1S 0.02195 0.00798 -0.01625 0.00035 -0.00012 102 2S 0.02889 0.00665 -0.02389 0.00048 -0.00054 61 62 63 64 65 61 4ZZ 0.00150 62 4XY -0.00015 0.00060 63 4XZ 0.00039 0.00007 0.00135 64 4YZ 0.00018 -0.00014 0.00031 0.00042 65 7 H 1S -0.00036 -0.00019 -0.00864 -0.00195 0.21742 66 2S 0.00134 -0.00094 -0.00914 -0.00220 0.17220 67 8 C 1S -0.00210 0.00034 -0.00051 -0.00033 -0.00090 68 2S 0.00469 -0.00059 0.00132 0.00071 0.00187 69 2PX 0.00315 -0.00295 0.00042 0.00222 -0.00281 70 2PY 0.00320 0.00708 0.00213 -0.00628 -0.00008 71 2PZ 0.01136 -0.00208 0.00127 0.00185 0.00320 72 3S 0.00550 -0.00165 0.00096 0.00140 0.01559 73 3PX 0.00148 -0.00157 0.00171 0.00156 -0.00175 74 3PY 0.00178 0.00547 0.00172 -0.00401 -0.00013 75 3PZ 0.00386 -0.00155 0.00049 0.00135 0.00250 76 4XX -0.00039 0.00000 0.00003 0.00005 0.00017 77 4YY -0.00018 0.00012 0.00005 -0.00012 -0.00012 78 4ZZ 0.00023 -0.00008 -0.00038 -0.00005 0.00074 79 4XY -0.00004 0.00012 0.00002 -0.00008 -0.00035 80 4XZ 0.00025 -0.00004 0.00001 0.00014 -0.00103 81 4YZ 0.00016 0.00015 0.00006 -0.00030 -0.00029 82 9 H 1S 0.00099 -0.00031 0.00090 0.00034 -0.01065 83 2S 0.00228 -0.00019 0.00220 0.00058 -0.02316 84 10 C 1S -0.00345 -0.00044 0.00527 0.00106 -0.00824 85 2S 0.00588 0.00051 -0.01020 -0.00208 0.01909 86 2PX -0.00970 0.00068 0.00103 0.00260 -0.01922 87 2PY -0.00234 0.00686 0.00217 -0.00960 -0.00802 88 2PZ -0.00587 0.00077 -0.00993 -0.00227 0.02846 89 3S 0.00242 0.00091 -0.01062 -0.00307 0.03871 90 3PX -0.00208 -0.00144 -0.00054 0.00258 -0.00688 91 3PY 0.00046 0.00434 0.00121 -0.00599 -0.00212 92 3PZ -0.00116 -0.00028 -0.00405 -0.00059 0.02838 93 4XX -0.00082 0.00024 -0.00012 -0.00025 -0.00241 94 4YY -0.00032 -0.00006 0.00027 0.00017 -0.00036 95 4ZZ 0.00075 -0.00004 0.00046 0.00018 0.00030 96 4XY -0.00029 0.00013 -0.00032 0.00011 -0.00080 97 4XZ 0.00038 -0.00001 0.00033 0.00008 0.00055 98 4YZ 0.00015 -0.00037 0.00009 0.00006 0.00023 99 11 H 1S 0.01167 0.00063 0.01135 0.00450 -0.02261 100 2S 0.01092 -0.00061 0.01057 0.00409 -0.02367 101 12 H 1S -0.00267 0.00006 -0.00066 -0.00047 0.00312 102 2S -0.00330 -0.00014 -0.00206 -0.00071 0.00757 66 67 68 69 70 66 2S 0.15714 67 8 C 1S 0.00079 2.05265 68 2S -0.00082 -0.06367 0.33010 69 2PX -0.00369 0.00001 -0.00399 0.41496 70 2PY 0.00245 -0.00071 0.00211 0.02165 0.33611 71 2PZ 0.00224 0.00043 0.00482 -0.00322 0.00887 72 3S 0.01946 -0.16612 0.25610 0.00987 -0.01232 73 3PX -0.00551 -0.00268 0.01523 0.13181 -0.01818 74 3PY 0.00152 -0.00055 0.00259 -0.01967 0.21861 75 3PZ 0.00641 0.00410 -0.02303 0.00673 -0.01528 76 4XX -0.00010 -0.01732 -0.00297 -0.01139 -0.00274 77 4YY -0.00024 -0.01166 -0.01513 -0.00098 -0.00041 78 4ZZ 0.00160 -0.01932 0.00070 0.01674 0.00366 79 4XY -0.00034 -0.00163 0.00373 -0.00222 -0.00549 80 4XZ -0.00265 0.00239 -0.00413 -0.00476 -0.00175 81 4YZ -0.00039 -0.00009 0.00047 -0.00147 0.00590 82 9 H 1S -0.02319 0.01279 -0.02733 0.03888 0.01410 83 2S -0.03698 0.01596 -0.02879 0.07568 0.02891 84 10 C 1S -0.01309 0.01702 -0.03411 -0.03259 -0.01254 85 2S 0.02819 -0.03421 0.05971 0.07145 0.02596 86 2PX -0.04593 0.03257 -0.06502 -0.01833 -0.09218 87 2PY -0.00898 0.01535 -0.02817 -0.07827 0.18048 88 2PZ 0.05292 0.07123 -0.14924 -0.12026 -0.06844 89 3S 0.03860 0.00258 0.02569 0.02347 0.02390 90 3PX -0.01407 0.00338 -0.02287 0.02909 -0.05886 91 3PY 0.00133 0.00095 -0.00548 -0.03224 0.12054 92 3PZ 0.03682 0.01114 -0.03184 -0.05344 -0.03072 93 4XX -0.00346 0.00142 -0.00371 -0.01104 -0.00095 94 4YY -0.00092 0.00180 -0.00423 -0.00199 -0.00479 95 4ZZ 0.00102 -0.00493 0.00812 0.00755 0.00405 96 4XY -0.00139 -0.00029 0.00037 -0.00250 -0.00487 97 4XZ -0.00030 -0.00415 0.00851 -0.00476 0.00322 98 4YZ 0.00005 -0.00182 0.00354 0.00268 -0.01012 99 11 H 1S -0.02384 -0.00822 0.01917 0.01148 0.00922 100 2S -0.02557 -0.01318 0.02839 0.02037 0.01019 101 12 H 1S 0.00743 -0.06036 0.11443 0.14786 0.02298 102 2S 0.01755 -0.01360 0.02591 0.13402 0.01750 71 72 73 74 75 71 2PZ 0.42083 72 3S -0.00748 0.22481 73 3PX 0.00479 0.01534 0.04905 74 3PY -0.00533 -0.00766 -0.02199 0.14683 75 3PZ 0.12438 -0.01636 0.00559 -0.01356 0.04452 76 4XX -0.00578 -0.00211 -0.00297 -0.00065 -0.00073 77 4YY 0.00094 -0.01106 -0.00084 -0.00021 0.00092 78 4ZZ -0.00159 0.00216 0.00408 0.00088 -0.00055 79 4XY -0.00003 0.00214 0.00018 -0.00324 -0.00055 80 4XZ 0.01792 -0.00565 -0.00126 -0.00133 0.00484 81 4YZ 0.00462 -0.00087 -0.00071 0.00363 0.00040 82 9 H 1S 0.02358 -0.05448 0.01278 0.00459 0.00079 83 2S 0.05331 -0.05021 0.02292 0.01076 0.00756 84 10 C 1S -0.07160 0.00196 -0.00644 -0.00071 -0.00934 85 2S 0.14619 0.02644 0.01074 0.00205 0.03704 86 2PX -0.11265 -0.06982 0.01402 -0.05328 -0.02069 87 2PY -0.06878 -0.04949 -0.03263 0.12281 -0.04100 88 2PZ -0.25068 -0.10399 -0.06241 -0.03188 -0.05851 89 3S 0.13247 -0.00510 -0.00567 0.00470 0.02823 90 3PX -0.02451 -0.01970 0.01694 -0.03955 0.00331 91 3PY -0.01979 -0.01788 -0.01680 0.08057 -0.01998 92 3PZ -0.07272 -0.01492 -0.02272 -0.01453 -0.01461 93 4XX -0.00356 -0.00565 -0.00345 0.00005 -0.00161 94 4YY -0.00526 -0.00269 0.00007 -0.00254 -0.00107 95 4ZZ -0.00244 0.00867 0.00263 0.00239 -0.00090 96 4XY 0.00173 -0.00110 -0.00058 -0.00289 0.00056 97 4XZ 0.01115 0.00633 -0.00023 0.00253 0.00267 98 4YZ 0.00424 0.00305 0.00231 -0.00729 0.00143 99 11 H 1S 0.03210 0.03801 0.01885 0.00948 0.01893 100 2S 0.06572 0.03835 0.02443 0.00862 0.02780 101 12 H 1S -0.22227 0.10434 0.04686 0.00933 -0.07054 102 2S -0.20041 0.03458 0.03726 0.00583 -0.05491 76 77 78 79 80 76 4XX 0.00105 77 4YY 0.00016 0.00096 78 4ZZ -0.00052 -0.00003 0.00128 79 4XY -0.00001 0.00005 -0.00020 0.00054 80 4XZ 0.00007 0.00023 -0.00038 -0.00001 0.00158 81 4YZ -0.00017 0.00014 -0.00004 0.00017 0.00023 82 9 H 1S 0.00074 0.00084 0.00202 0.00024 0.00889 83 2S -0.00273 0.00127 0.00369 -0.00056 0.00841 84 10 C 1S 0.00135 0.00161 -0.00468 -0.00063 -0.00427 85 2S -0.00419 -0.00386 0.00824 0.00088 0.00816 86 2PX 0.01166 0.00254 -0.00929 0.00158 0.00503 87 2PY 0.00082 0.00570 -0.00425 0.00488 -0.00288 88 2PZ 0.00519 0.00436 0.00195 -0.00147 -0.00948 89 3S -0.00307 -0.00153 0.00495 0.00119 0.00949 90 3PX 0.00391 -0.00026 -0.00127 -0.00079 0.00252 91 3PY -0.00149 0.00317 -0.00098 0.00313 -0.00221 92 3PZ 0.00231 0.00064 -0.00014 -0.00039 -0.00343 93 4XX 0.00061 0.00025 -0.00066 0.00021 0.00026 94 4YY 0.00025 0.00024 -0.00037 0.00001 -0.00014 95 4ZZ -0.00042 -0.00038 0.00049 -0.00011 -0.00058 96 4XY 0.00030 -0.00007 -0.00018 0.00012 0.00045 97 4XZ 0.00012 -0.00028 -0.00051 0.00007 0.00055 98 4YZ -0.00014 0.00000 -0.00007 0.00038 0.00009 99 11 H 1S 0.00006 -0.00007 -0.00243 0.00009 0.00121 100 2S -0.00026 -0.00045 -0.00265 -0.00001 0.00270 101 12 H 1S -0.00216 -0.00627 0.00826 0.00008 -0.01432 102 2S -0.00140 -0.00276 0.00781 -0.00106 -0.01312 81 82 83 84 85 81 4YZ 0.00042 82 9 H 1S 0.00195 0.21740 83 2S 0.00219 0.17212 0.15703 84 10 C 1S -0.00176 -0.00822 -0.01305 2.05244 85 2S 0.00335 0.01904 0.02809 -0.06339 0.32943 86 2PX -0.00321 -0.01411 -0.03616 0.00030 -0.00669 87 2PY 0.00952 -0.01076 -0.01421 -0.00051 -0.00237 88 2PZ -0.00390 -0.03053 -0.05908 0.00007 -0.00051 89 3S 0.00381 0.03863 0.03839 -0.16654 0.25705 90 3PX -0.00277 -0.00190 -0.00747 -0.00533 0.02761 91 3PY 0.00624 -0.00478 -0.00221 -0.00143 0.00721 92 3PZ -0.00165 -0.02893 -0.03881 -0.00038 0.00203 93 4XX 0.00016 -0.00216 -0.00343 -0.01911 -0.00024 94 4YY -0.00022 -0.00040 -0.00093 -0.01280 -0.01276 95 4ZZ -0.00007 0.00010 0.00100 -0.01633 -0.00429 96 4XY -0.00011 -0.00081 -0.00137 -0.00395 0.00808 97 4XZ 0.00015 -0.00096 -0.00043 -0.00008 -0.00001 98 4YZ 0.00010 -0.00031 -0.00010 -0.00052 0.00112 99 11 H 1S 0.00022 0.00316 0.00755 0.01262 -0.02687 100 2S 0.00043 0.00769 0.01776 0.01559 -0.02816 101 12 H 1S -0.00274 -0.02261 -0.02380 0.01264 -0.02695 102 2S -0.00297 -0.02373 -0.02559 0.01566 -0.02835 86 87 88 89 90 86 2PX 0.41047 87 2PY 0.02538 0.33885 88 2PZ -0.00193 0.00589 0.41964 89 3S 0.00122 0.02083 -0.00059 0.22930 90 3PX 0.15149 -0.05200 0.00424 0.01535 0.07260 91 3PY -0.03519 0.20110 -0.00614 0.01736 -0.04931 92 3PZ 0.00369 -0.00751 0.13120 0.00066 0.00454 93 4XX 0.01361 0.00940 0.00321 0.00285 0.00286 94 4YY 0.00505 -0.00229 0.00017 -0.00867 0.00110 95 4ZZ -0.01175 -0.00352 -0.00296 -0.00515 -0.00373 96 4XY 0.01176 -0.00247 0.00078 0.00697 0.00516 97 4XZ 0.00336 0.00062 -0.01616 0.00045 0.00073 98 4YZ 0.00051 -0.00054 -0.00479 0.00073 0.00032 99 11 H 1S 0.00854 -0.00165 -0.04782 -0.05355 0.00684 100 2S 0.01410 -0.01053 -0.09635 -0.04978 0.01087 101 12 H 1S 0.00016 0.00261 0.04841 -0.05365 0.00459 102 2S -0.00264 -0.00176 0.09793 -0.04991 0.00630 91 92 93 94 95 91 3PY 0.12721 92 3PZ -0.00782 0.04743 93 4XX 0.00343 0.00070 0.00135 94 4YY -0.00218 0.00010 0.00023 0.00073 95 4ZZ -0.00040 -0.00082 -0.00075 0.00010 0.00125 96 4XY -0.00275 0.00050 0.00052 -0.00012 -0.00057 97 4XZ 0.00032 -0.00390 0.00002 0.00003 -0.00002 98 4YZ -0.00021 -0.00118 -0.00002 0.00001 -0.00003 99 11 H 1S 0.00192 -0.01279 -0.00529 0.00008 0.00871 100 2S -0.00293 -0.02593 -0.00531 0.00063 0.00684 101 12 H 1S 0.00309 0.01331 -0.00414 -0.00008 0.00772 102 2S -0.00049 0.02736 -0.00338 0.00036 0.00519 96 97 98 99 100 96 4XY 0.00072 97 4XZ 0.00011 0.00106 98 4YZ -0.00002 0.00010 0.00073 99 11 H 1S -0.00231 0.00268 0.00117 0.21739 100 2S -0.00218 0.00550 0.00186 0.17211 0.15708 101 12 H 1S -0.00250 -0.00506 -0.00071 -0.01063 -0.02298 102 2S -0.00247 -0.00738 -0.00165 -0.02302 -0.03661 101 102 101 12 H 1S 0.21742 102 2S 0.17223 0.15726 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21517 2 2S 0.11285 0.15635 3 2 H 1S 0.00000 0.00000 0.21472 4 2S 0.00000 0.00002 0.11272 0.15594 5 3 C 1S 0.00000 0.00000 -0.00183 -0.00128 2.05241 6 2S 0.00000 0.00000 0.02989 0.01281 -0.01387 7 2PX 0.00000 0.00000 0.09465 0.06294 0.00000 8 2PY 0.00000 0.00000 -0.00010 -0.00008 0.00000 9 2PZ 0.00000 0.00000 0.00069 0.00046 0.00000 10 3S 0.00001 0.00024 0.03850 0.02485 -0.03071 11 3PX 0.00001 0.00030 0.04591 0.04176 0.00000 12 3PY 0.00000 -0.00001 -0.00010 -0.00010 0.00000 13 3PZ 0.00000 0.00000 0.00033 0.00031 0.00000 14 4XX 0.00000 0.00001 0.00709 0.00643 -0.00163 15 4YY 0.00000 0.00000 -0.00067 -0.00074 -0.00089 16 4ZZ 0.00000 0.00000 -0.00119 -0.00325 -0.00129 17 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 18 4XZ 0.00000 0.00000 0.00013 0.00003 0.00000 19 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4 C 1S 0.00000 0.00000 0.00000 0.00021 0.00000 21 2S 0.00000 0.00014 -0.00018 -0.00299 -0.00052 22 2PX 0.00000 0.00048 -0.00041 -0.00641 -0.00048 23 2PY 0.00000 0.00001 -0.00001 -0.00009 -0.00004 24 2PZ 0.00000 0.00000 -0.00027 -0.00370 -0.00221 25 3S 0.00008 0.00115 -0.00339 -0.01148 0.00012 26 3PX 0.00023 0.00272 -0.00128 -0.00628 -0.00030 27 3PY 0.00001 0.00003 0.00000 -0.00003 -0.00005 28 3PZ -0.00004 -0.00037 -0.00118 -0.00460 -0.00102 29 4XX 0.00000 0.00000 0.00006 0.00079 0.00001 30 4YY 0.00000 0.00000 0.00000 0.00008 0.00000 31 4ZZ 0.00000 -0.00001 -0.00003 -0.00060 -0.00015 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00001 0.00006 0.00019 -0.00011 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 35 5 C 1S 0.00000 0.00000 0.00000 0.00021 0.00000 36 2S 0.00000 0.00014 -0.00018 -0.00296 -0.00052 37 2PX 0.00000 0.00044 -0.00052 -0.00798 -0.00089 38 2PY 0.00000 0.00001 0.00000 0.00000 -0.00001 39 2PZ 0.00000 0.00004 -0.00017 -0.00219 -0.00184 40 3S 0.00009 0.00115 -0.00336 -0.01140 0.00011 41 3PX 0.00024 0.00271 -0.00173 -0.00813 -0.00052 42 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 43 3PZ -0.00004 -0.00032 -0.00076 -0.00286 -0.00084 44 4XX 0.00000 0.00000 0.00009 0.00093 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00008 0.00000 46 4ZZ 0.00000 -0.00001 -0.00002 -0.00059 -0.00009 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00001 0.00003 0.00003 -0.00017 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00020 0.00000 0.00000 0.00000 51 2S -0.00018 -0.00294 0.00000 0.00013 0.00000 52 2PX -0.00048 -0.00732 0.00000 0.00043 0.00000 53 2PY -0.00003 -0.00064 0.00000 0.00002 0.00000 54 2PZ -0.00018 -0.00231 0.00000 0.00004 0.00000 55 3S -0.00341 -0.01161 0.00008 0.00112 -0.00003 56 3PX -0.00142 -0.00694 0.00023 0.00255 0.00009 57 3PY -0.00022 -0.00093 0.00001 0.00015 0.00000 58 3PZ -0.00086 -0.00321 -0.00004 -0.00037 -0.00009 59 4XX 0.00007 0.00080 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00013 0.00000 0.00000 0.00000 61 4ZZ -0.00003 -0.00060 0.00000 -0.00001 0.00000 62 4XY 0.00001 0.00006 0.00000 0.00000 0.00000 63 4XZ 0.00003 0.00003 0.00000 -0.00001 0.00000 64 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 -0.00079 0.00000 66 2S 0.00000 -0.00018 -0.00076 -0.00379 0.00021 67 8 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 68 2S -0.00018 -0.00298 0.00000 0.00013 0.00000 69 2PX -0.00038 -0.00585 0.00000 0.00046 0.00000 70 2PY -0.00005 -0.00089 0.00000 0.00002 0.00000 71 2PZ -0.00027 -0.00358 0.00000 0.00001 0.00000 72 3S -0.00345 -0.01172 0.00008 0.00112 -0.00003 73 3PX -0.00100 -0.00523 0.00023 0.00253 0.00007 74 3PY -0.00030 -0.00125 0.00001 0.00012 0.00001 75 3PZ -0.00115 -0.00449 -0.00004 -0.00034 -0.00007 76 4XX 0.00005 0.00068 0.00000 -0.00001 0.00000 77 4YY 0.00000 0.00015 0.00000 0.00000 0.00000 78 4ZZ -0.00003 -0.00061 0.00000 -0.00001 0.00000 79 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 80 4XZ 0.00005 0.00016 0.00000 -0.00001 0.00000 81 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 -0.00078 0.00000 83 2S 0.00000 -0.00018 -0.00074 -0.00376 0.00021 84 10 C 1S -0.00186 -0.00128 0.00000 0.00000 0.00000 85 2S 0.03011 0.01265 0.00000 0.00000 0.00000 86 2PX 0.08048 0.05339 0.00000 0.00000 0.00000 87 2PY 0.01511 0.00988 0.00000 0.00000 0.00000 88 2PZ 0.00034 0.00023 0.00000 0.00000 0.00000 89 3S 0.03863 0.02488 0.00001 0.00025 0.00005 90 3PX 0.03896 0.03519 0.00001 0.00027 0.00009 91 3PY 0.00665 0.00598 0.00000 0.00003 0.00001 92 3PZ 0.00017 0.00016 0.00000 0.00000 0.00000 93 4XX 0.00470 0.00500 0.00000 0.00000 0.00000 94 4YY -0.00032 0.00036 0.00000 0.00000 0.00000 95 4ZZ -0.00120 -0.00330 0.00000 0.00000 0.00000 96 4XY 0.00219 0.00042 0.00000 0.00000 0.00000 97 4XZ 0.00005 0.00001 0.00000 0.00000 0.00000 98 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00078 0.00000 0.00000 0.00000 100 2S -0.00075 -0.00382 0.00000 -0.00018 0.00000 101 12 H 1S -0.00001 -0.00080 0.00000 0.00000 0.00000 102 2S -0.00077 -0.00387 0.00000 -0.00018 0.00000 6 7 8 9 10 6 2S 0.32922 7 2PX 0.00000 0.41677 8 2PY 0.00000 0.00000 0.33200 9 2PZ 0.00000 0.00000 0.00000 0.41958 10 3S 0.20906 0.00000 0.00000 0.00000 0.22973 11 3PX 0.00000 0.07331 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.12905 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.07434 0.00000 14 4XX 0.00203 0.00000 0.00000 0.00000 0.00334 15 4YY -0.01131 0.00000 0.00000 0.00000 -0.00708 16 4ZZ -0.00300 0.00000 0.00000 0.00000 -0.00320 17 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4 C 1S -0.00052 -0.00050 -0.00003 -0.00222 0.00016 21 2S 0.01061 0.00723 0.00052 0.03426 0.00850 22 2PX 0.00772 -0.00105 0.00077 0.02018 0.00304 23 2PY 0.00069 0.00044 0.01957 0.00174 0.00013 24 2PZ 0.03338 0.01941 0.00164 0.05961 0.02959 25 3S 0.00884 0.00837 -0.00016 0.02391 -0.00297 26 3PX 0.00220 0.00032 0.00060 0.01034 -0.00093 27 3PY 0.00049 0.00008 0.03056 0.00082 -0.00015 28 3PZ 0.01802 0.00525 -0.00021 0.00691 0.01562 29 4XX -0.00047 -0.00011 -0.00002 -0.00088 -0.00065 30 4YY -0.00034 -0.00018 0.00002 -0.00059 -0.00055 31 4ZZ 0.00217 0.00206 0.00011 -0.00046 0.00167 32 4XY 0.00001 0.00000 0.00036 0.00002 0.00000 33 4XZ 0.00125 0.00007 0.00005 0.00199 0.00065 34 4YZ 0.00008 0.00004 0.00145 0.00011 0.00003 35 5 C 1S -0.00052 -0.00090 0.00000 -0.00184 0.00016 36 2S 0.01062 0.01336 0.00005 0.02858 0.00855 37 2PX 0.01402 0.00334 0.00021 0.03115 0.00734 38 2PY 0.00009 0.00010 0.02083 0.00001 -0.00004 39 2PZ 0.02769 0.02976 -0.00004 0.03694 0.02555 40 3S 0.00889 0.01371 -0.00011 0.01850 -0.00288 41 3PX 0.00496 -0.00152 0.00016 0.01479 0.00047 42 3PY 0.00008 0.00002 0.03106 0.00003 -0.00007 43 3PZ 0.01567 0.00808 -0.00027 0.00227 0.01418 44 4XX -0.00017 -0.00064 0.00000 0.00009 0.00018 45 4YY -0.00035 -0.00030 0.00000 -0.00049 -0.00060 46 4ZZ 0.00131 0.00239 0.00001 -0.00122 0.00068 47 4XY 0.00000 0.00000 0.00069 -0.00001 0.00000 48 4XZ 0.00189 0.00015 0.00001 0.00207 0.00087 49 4YZ 0.00001 0.00000 0.00130 0.00001 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 51 2S -0.00009 -0.00021 -0.00001 -0.00015 -0.00048 52 2PX -0.00027 -0.00042 -0.00001 -0.00030 -0.00110 53 2PY -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 54 2PZ -0.00009 -0.00010 -0.00001 -0.00010 -0.00219 55 3S -0.00047 -0.00286 0.00005 0.00008 0.00135 56 3PX -0.00213 -0.00344 -0.00022 -0.00076 -0.00344 57 3PY -0.00012 -0.00034 -0.00077 -0.00003 -0.00001 58 3PZ 0.00053 0.00150 0.00033 0.00049 -0.00130 59 4XX 0.00000 0.00002 0.00002 0.00002 0.00004 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00001 0.00001 0.00000 0.00001 0.00003 62 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00003 0.00006 0.00000 0.00006 0.00018 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 65 7 H 1S -0.00019 0.00000 0.00000 -0.00073 -0.00371 66 2S -0.00294 0.00000 -0.00006 -0.01054 -0.01249 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 68 2S -0.00009 -0.00027 -0.00001 -0.00009 -0.00050 69 2PX -0.00032 -0.00063 0.00000 -0.00023 -0.00184 70 2PY -0.00001 -0.00003 -0.00003 -0.00001 0.00003 71 2PZ -0.00004 -0.00006 0.00000 -0.00003 -0.00155 72 3S -0.00049 -0.00310 0.00003 0.00033 0.00129 73 3PX -0.00218 -0.00414 -0.00010 0.00002 -0.00418 74 3PY -0.00011 -0.00033 -0.00080 0.00002 0.00005 75 3PZ 0.00057 0.00189 0.00021 0.00001 -0.00065 76 4XX 0.00001 0.00006 0.00001 0.00004 0.00016 77 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 79 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 80 4XZ 0.00002 0.00007 0.00000 0.00003 0.00015 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S -0.00018 -0.00002 0.00000 -0.00070 -0.00369 83 2S -0.00292 -0.00021 0.00002 -0.01039 -0.01244 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 85 2S -0.00001 -0.00003 0.00000 0.00000 -0.00089 86 2PX -0.00003 -0.00009 -0.00005 0.00000 -0.00179 87 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00006 88 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 89 3S -0.00089 -0.00175 -0.00013 -0.00001 -0.00600 90 3PX -0.00118 -0.00143 -0.00128 -0.00001 -0.00571 91 3PY -0.00011 -0.00009 -0.00091 -0.00001 -0.00004 92 3PZ -0.00001 -0.00003 -0.00001 -0.00038 -0.00004 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 100 2S 0.00014 0.00020 0.00001 0.00031 0.00128 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 102 2S 0.00014 0.00029 0.00000 0.00023 0.00129 11 12 13 14 15 11 3PX 0.04610 12 3PY 0.00000 0.15618 13 3PZ 0.00000 0.00000 0.04667 14 4XX 0.00000 0.00000 0.00000 0.00184 15 4YY 0.00000 0.00000 0.00000 -0.00004 0.00092 16 4ZZ 0.00000 0.00000 0.00000 -0.00032 0.00011 17 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4 C 1S -0.00017 -0.00003 -0.00123 0.00001 0.00000 21 2S 0.00515 0.00050 0.01556 -0.00047 -0.00033 22 2PX 0.00159 0.00049 0.00901 -0.00011 -0.00010 23 2PY -0.00017 0.03056 0.00076 -0.00001 0.00002 24 2PZ 0.00476 0.00078 0.00814 -0.00065 -0.00065 25 3S 0.00627 -0.00048 0.00903 -0.00154 -0.00057 26 3PX 0.00275 0.00062 0.00596 -0.00046 0.00002 27 3PY -0.00024 0.05057 0.00053 0.00003 -0.00005 28 3PZ 0.00130 -0.00042 -0.00043 -0.00057 -0.00053 29 4XX -0.00035 -0.00001 -0.00083 0.00003 0.00000 30 4YY -0.00020 -0.00005 -0.00038 0.00001 0.00002 31 4ZZ 0.00041 0.00008 0.00007 -0.00016 -0.00004 32 4XY 0.00001 0.00029 0.00000 0.00000 0.00000 33 4XZ 0.00013 0.00001 0.00014 0.00000 -0.00003 34 4YZ 0.00000 0.00101 0.00001 0.00000 0.00000 35 5 C 1S -0.00036 0.00000 -0.00106 0.00000 0.00000 36 2S 0.00856 0.00009 0.01252 -0.00015 -0.00034 37 2PX -0.00058 0.00015 0.01378 -0.00063 -0.00021 38 2PY -0.00006 0.03151 0.00002 0.00000 0.00000 39 2PZ 0.00801 -0.00002 0.00307 0.00047 -0.00058 40 3S 0.00927 -0.00016 0.00563 -0.00098 -0.00060 41 3PX 0.00024 0.00018 0.00874 -0.00065 -0.00009 42 3PY -0.00008 0.05072 0.00000 0.00001 0.00000 43 3PZ 0.00231 -0.00030 -0.00118 0.00008 -0.00053 44 4XX -0.00058 0.00000 -0.00011 0.00005 0.00000 45 4YY -0.00030 0.00000 -0.00035 0.00000 0.00002 46 4ZZ 0.00055 0.00000 -0.00035 -0.00026 -0.00002 47 4XY 0.00000 0.00051 0.00000 0.00000 0.00000 48 4XZ -0.00001 0.00000 0.00011 0.00002 -0.00004 49 4YZ 0.00000 0.00086 0.00000 0.00000 0.00000 50 6 C 1S -0.00008 0.00001 0.00008 0.00000 0.00000 51 2S -0.00021 -0.00019 -0.00154 0.00002 0.00000 52 2PX 0.00083 -0.00017 -0.00241 0.00008 0.00000 53 2PY 0.00022 -0.00074 -0.00019 0.00001 0.00000 54 2PZ -0.00076 -0.00014 -0.00096 0.00001 0.00000 55 3S -0.00271 0.00016 -0.00152 0.00022 0.00000 56 3PX -0.00151 -0.00063 -0.00139 0.00045 0.00003 57 3PY 0.00023 -0.00402 -0.00013 0.00005 -0.00001 58 3PZ 0.00087 0.00061 -0.00008 -0.00012 -0.00001 59 4XX 0.00019 0.00014 -0.00003 0.00000 0.00000 60 4YY -0.00004 -0.00003 0.00002 0.00000 0.00000 61 4ZZ -0.00008 -0.00002 0.00015 0.00000 0.00000 62 4XY 0.00000 0.00016 0.00001 0.00000 0.00000 63 4XZ 0.00011 0.00001 0.00009 0.00000 0.00000 64 4YZ 0.00001 -0.00004 0.00001 0.00000 0.00000 65 7 H 1S 0.00001 0.00000 -0.00252 -0.00001 0.00000 66 2S 0.00001 -0.00011 -0.01113 -0.00026 0.00007 67 8 C 1S -0.00006 0.00000 0.00007 0.00000 0.00000 68 2S -0.00066 -0.00011 -0.00117 0.00003 0.00000 69 2PX 0.00019 -0.00009 -0.00256 0.00014 0.00000 70 2PY 0.00021 -0.00085 -0.00006 0.00001 0.00000 71 2PZ -0.00110 -0.00001 -0.00001 0.00000 0.00000 72 3S -0.00335 0.00015 -0.00086 0.00032 0.00000 73 3PX -0.00222 -0.00035 -0.00113 0.00059 0.00000 74 3PY 0.00022 -0.00413 0.00001 0.00006 0.00000 75 3PZ 0.00094 0.00049 0.00017 -0.00011 -0.00001 76 4XX 0.00033 0.00011 0.00007 0.00000 0.00000 77 4YY -0.00005 -0.00003 0.00000 0.00000 0.00000 78 4ZZ -0.00009 0.00000 0.00006 0.00000 0.00000 79 4XY 0.00000 0.00019 -0.00001 0.00000 0.00000 80 4XZ 0.00011 -0.00002 0.00001 0.00000 0.00000 81 4YZ 0.00001 -0.00005 0.00000 0.00000 0.00000 82 9 H 1S -0.00022 -0.00001 -0.00232 -0.00001 0.00000 83 2S -0.00063 0.00006 -0.01073 -0.00040 0.00008 84 10 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 85 2S -0.00127 -0.00003 -0.00001 0.00000 0.00000 86 2PX -0.00187 -0.00106 -0.00002 0.00000 0.00000 87 2PY 0.00017 -0.00096 0.00000 0.00000 0.00000 88 2PZ -0.00004 -0.00001 -0.00037 0.00000 0.00000 89 3S -0.00536 -0.00059 -0.00003 0.00002 0.00002 90 3PX -0.00340 -0.00426 0.00001 0.00010 0.00001 91 3PY 0.00082 -0.00565 -0.00002 0.00000 0.00000 92 3PZ -0.00007 -0.00005 -0.00093 0.00000 0.00000 93 4XX 0.00008 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 95 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 96 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00021 0.00000 0.00000 100 2S 0.00044 0.00011 0.00227 -0.00002 0.00000 101 12 H 1S 0.00007 0.00000 0.00017 0.00000 0.00000 102 2S 0.00097 0.00004 0.00180 -0.00002 0.00000 16 17 18 19 20 16 4ZZ 0.00124 17 4XY 0.00000 0.00026 18 4XZ 0.00000 0.00000 0.00110 19 4YZ 0.00000 0.00000 0.00000 0.00071 20 4 C 1S -0.00016 0.00000 -0.00011 -0.00001 2.05266 21 2S 0.00215 0.00002 0.00130 0.00008 -0.01395 22 2PX 0.00170 0.00000 0.00007 0.00006 0.00000 23 2PY 0.00008 0.00031 0.00006 0.00149 0.00000 24 2PZ -0.00058 0.00005 0.00231 0.00014 0.00000 25 3S 0.00278 0.00000 0.00043 0.00002 -0.03065 26 3PX 0.00076 0.00000 -0.00001 0.00002 0.00000 27 3PY 0.00003 0.00019 0.00002 0.00108 0.00000 28 3PZ -0.00026 0.00000 0.00011 0.00001 0.00000 29 4XX -0.00010 0.00000 0.00000 -0.00001 -0.00139 30 4YY -0.00004 0.00000 -0.00003 0.00000 -0.00091 31 4ZZ 0.00014 0.00000 -0.00014 0.00000 -0.00153 32 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 33 4XZ -0.00015 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00003 0.00000 -0.00001 0.00000 35 5 C 1S -0.00010 0.00000 -0.00017 0.00000 0.00000 36 2S 0.00126 0.00000 0.00196 0.00001 0.00000 37 2PX 0.00196 0.00000 0.00014 0.00001 0.00000 38 2PY 0.00000 0.00063 0.00001 0.00135 0.00000 39 2PZ -0.00133 0.00001 0.00234 0.00001 0.00000 40 3S 0.00198 0.00000 0.00072 0.00000 -0.00003 41 3PX 0.00089 0.00000 -0.00009 0.00001 0.00002 42 3PY -0.00001 0.00039 0.00000 0.00094 0.00000 43 3PZ -0.00062 0.00000 0.00007 0.00000 -0.00002 44 4XX -0.00018 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00002 0.00000 -0.00004 0.00000 0.00000 46 4ZZ 0.00015 0.00000 -0.00009 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 48 4XZ -0.00012 0.00000 0.00005 0.00000 0.00000 49 4YZ 0.00000 0.00004 0.00000 -0.00001 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00002 0.00000 -0.00053 52 2PX -0.00002 0.00001 0.00008 0.00001 -0.00261 53 2PY 0.00000 0.00000 0.00001 0.00001 -0.00015 54 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 55 3S -0.00012 0.00000 0.00014 0.00000 0.00017 56 3PX -0.00022 0.00001 0.00011 0.00004 -0.00131 57 3PY 0.00001 0.00001 0.00004 0.00013 -0.00012 58 3PZ 0.00004 0.00001 0.00003 0.00000 0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00011 0.00000 0.00000 0.00000 -0.00200 66 2S 0.00064 0.00000 0.00000 0.00000 -0.00126 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00001 0.00000 0.00000 69 2PX -0.00002 0.00001 0.00005 0.00001 0.00000 70 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00015 0.00000 0.00008 0.00000 0.00005 73 3PX -0.00021 0.00001 0.00006 0.00003 0.00003 74 3PY -0.00002 0.00005 0.00002 0.00011 0.00000 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00007 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00085 0.00000 -0.00009 0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 90 3PX -0.00003 0.00000 0.00000 0.00000 -0.00005 91 3PY 0.00001 0.00000 0.00000 0.00000 -0.00001 92 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00007 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00022 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.33014 22 2PX 0.00000 0.41799 23 2PY 0.00000 0.00000 0.33178 24 2PZ 0.00000 0.00000 0.00000 0.42185 25 3S 0.20855 0.00000 0.00000 0.00000 0.22553 26 3PX 0.00000 0.07586 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.12494 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.07011 0.00000 29 4XX -0.00174 0.00000 0.00000 0.00000 -0.00121 30 4YY -0.01114 0.00000 0.00000 0.00000 -0.00696 31 4ZZ 0.00052 0.00000 0.00000 0.00000 0.00120 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 36 2S -0.00009 0.00000 0.00000 -0.00038 -0.00057 37 2PX -0.00001 0.00001 0.00000 -0.00003 0.00015 38 2PY 0.00000 0.00000 -0.00004 0.00000 -0.00004 39 2PZ -0.00037 0.00001 -0.00001 -0.00101 -0.00350 40 3S -0.00056 -0.00020 0.00003 -0.00323 0.00075 41 3PX -0.00020 0.00035 0.00000 -0.00067 -0.00007 42 3PY 0.00004 0.00000 -0.00098 0.00006 -0.00004 43 3PZ -0.00150 -0.00025 0.00010 -0.00250 -0.00448 44 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00015 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00004 -0.00001 0.00000 0.00024 0.00043 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 50 6 C 1S -0.00053 -0.00266 -0.00010 -0.00001 0.00015 51 2S 0.01070 0.04035 0.00149 0.00029 0.00875 52 2PX 0.03958 0.08532 0.00925 0.00075 0.03013 53 2PY 0.00237 0.01003 0.01544 0.00009 0.00193 54 2PZ 0.00020 0.00066 0.00008 0.00133 0.00085 55 3S 0.00854 0.03169 0.00114 -0.00048 -0.00203 56 3PX 0.01889 0.01358 0.00438 0.00051 0.01383 57 3PY 0.00160 0.00423 0.02689 0.00005 0.00128 58 3PZ 0.00040 -0.00046 0.00007 0.00775 0.00086 59 4XX 0.00331 0.00129 0.00067 0.00006 0.00330 60 4YY -0.00033 -0.00065 0.00005 0.00000 -0.00036 61 4ZZ -0.00060 -0.00144 -0.00006 0.00001 -0.00197 62 4XY 0.00031 0.00070 0.00127 0.00001 0.00013 63 4XZ 0.00005 0.00016 0.00001 0.00196 -0.00001 64 4YZ 0.00000 0.00001 0.00000 0.00010 0.00000 65 7 H 1S 0.03151 0.03103 0.00023 0.06820 0.03923 66 2S 0.01239 0.01988 0.00019 0.04417 0.02390 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 68 2S -0.00001 -0.00001 0.00000 -0.00002 -0.00090 69 2PX -0.00001 0.00002 -0.00001 -0.00006 -0.00049 70 2PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 71 2PZ -0.00002 -0.00006 0.00000 -0.00002 -0.00118 72 3S -0.00092 -0.00059 0.00001 -0.00115 -0.00585 73 3PX -0.00043 0.00031 -0.00010 -0.00092 -0.00126 74 3PY 0.00000 -0.00004 -0.00149 -0.00001 -0.00010 75 3PZ -0.00089 -0.00101 0.00008 0.00002 -0.00355 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 83 2S 0.00014 0.00001 0.00000 0.00050 0.00125 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 85 2S -0.00009 -0.00032 -0.00001 -0.00004 -0.00050 86 2PX -0.00027 -0.00055 -0.00004 -0.00007 -0.00273 87 2PY -0.00001 -0.00007 -0.00001 0.00000 -0.00033 88 2PZ -0.00010 -0.00024 -0.00001 -0.00003 0.00027 89 3S -0.00048 -0.00157 -0.00013 -0.00159 0.00134 90 3PX -0.00084 0.00094 -0.00046 -0.00124 -0.00250 91 3PY 0.00014 -0.00004 -0.00063 0.00002 -0.00046 92 3PZ -0.00115 -0.00258 -0.00005 -0.00003 -0.00097 93 4XX 0.00003 0.00013 0.00001 0.00000 0.00028 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 95 4ZZ -0.00001 -0.00002 0.00000 0.00000 -0.00015 96 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 97 4XZ 0.00001 0.00005 0.00001 0.00000 0.00008 98 4YZ 0.00000 0.00001 0.00001 0.00000 0.00001 99 11 H 1S -0.00020 -0.00054 -0.00002 -0.00019 -0.00392 100 2S -0.00307 -0.00738 -0.00026 -0.00306 -0.01304 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 102 2S 0.00000 0.00000 0.00000 0.00000 0.00022 26 27 28 29 30 26 3PX 0.04973 27 3PY 0.00000 0.14870 28 3PZ 0.00000 0.00000 0.04253 29 4XX 0.00000 0.00000 0.00000 0.00102 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00095 31 4ZZ 0.00000 0.00000 0.00000 -0.00018 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00002 0.00000 0.00001 0.00000 0.00000 36 2S 0.00018 -0.00005 -0.00180 0.00000 0.00000 37 2PX 0.00002 0.00000 0.00021 0.00000 0.00000 38 2PY 0.00000 -0.00091 -0.00013 0.00000 0.00000 39 2PZ 0.00063 -0.00010 -0.00365 -0.00001 0.00000 40 3S 0.00001 0.00003 -0.00467 -0.00012 0.00000 41 3PX 0.00056 0.00000 -0.00026 0.00000 0.00000 42 3PY 0.00000 -0.00444 -0.00020 0.00001 -0.00001 43 3PZ 0.00024 0.00013 -0.00224 -0.00019 0.00001 44 4XX 0.00000 -0.00001 -0.00021 0.00000 0.00000 45 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4ZZ -0.00004 0.00000 0.00077 0.00000 0.00000 47 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 48 4XZ -0.00008 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00017 0.00000 0.00000 0.00000 50 6 C 1S -0.00139 -0.00001 -0.00003 -0.00024 0.00000 51 2S 0.02087 0.00027 -0.00017 0.00328 -0.00032 52 2PX 0.01349 0.00420 0.00082 0.00145 -0.00066 53 2PY 0.00400 0.02712 0.00013 0.00064 0.00005 54 2PZ 0.00001 0.00003 0.00730 0.00011 -0.00001 55 3S 0.01600 0.00024 -0.00071 0.00317 -0.00046 56 3PX 0.00124 0.00360 0.00045 0.00049 -0.00020 57 3PY 0.00297 0.04569 0.00012 0.00041 -0.00019 58 3PZ -0.00039 0.00009 0.00908 -0.00004 -0.00002 59 4XX 0.00031 0.00047 0.00009 -0.00004 -0.00008 60 4YY -0.00021 -0.00018 0.00001 -0.00006 0.00001 61 4ZZ -0.00165 -0.00007 -0.00003 -0.00002 0.00001 62 4XY 0.00007 0.00106 0.00000 0.00003 0.00001 63 4XZ 0.00001 0.00000 0.00041 -0.00001 0.00000 64 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 65 7 H 1S 0.01395 0.00005 0.03009 -0.00048 -0.00073 66 2S 0.01228 0.00010 0.02667 -0.00064 -0.00080 67 8 C 1S 0.00003 0.00000 0.00007 0.00000 0.00000 68 2S -0.00040 -0.00001 -0.00088 0.00000 0.00000 69 2PX 0.00036 -0.00012 -0.00081 0.00000 0.00000 70 2PY -0.00005 -0.00148 -0.00004 0.00000 0.00000 71 2PZ -0.00097 0.00004 -0.00002 0.00000 0.00000 72 3S -0.00160 0.00006 -0.00336 0.00002 0.00002 73 3PX 0.00043 -0.00035 -0.00087 0.00006 0.00000 74 3PY -0.00021 -0.00766 -0.00008 0.00000 0.00000 75 3PZ -0.00152 0.00030 0.00005 -0.00007 0.00000 76 4XX 0.00004 0.00000 -0.00008 0.00000 0.00000 77 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 78 4ZZ -0.00009 0.00000 0.00011 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00020 0.00000 0.00000 83 2S 0.00015 0.00003 0.00235 0.00000 0.00000 84 10 C 1S 0.00008 0.00000 -0.00007 0.00000 0.00000 85 2S -0.00222 -0.00010 0.00058 0.00001 0.00000 86 2PX -0.00354 -0.00051 0.00222 0.00004 0.00000 87 2PY -0.00071 -0.00064 -0.00008 0.00001 0.00000 88 2PZ -0.00003 0.00000 0.00001 0.00004 0.00000 89 3S -0.00348 -0.00046 -0.00071 0.00014 0.00000 90 3PX -0.00042 -0.00158 0.00160 0.00017 0.00010 91 3PY -0.00084 -0.00336 -0.00037 0.00007 -0.00003 92 3PZ -0.00122 0.00004 0.00024 0.00007 0.00000 93 4XX 0.00055 0.00005 -0.00008 0.00000 0.00000 94 4YY 0.00005 0.00000 -0.00003 0.00000 0.00000 95 4ZZ -0.00021 -0.00003 0.00002 0.00000 0.00000 96 4XY 0.00005 0.00004 -0.00001 0.00000 0.00000 97 4XZ 0.00006 0.00003 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00010 0.00000 0.00000 0.00000 99 11 H 1S -0.00219 -0.00004 -0.00007 0.00001 0.00000 100 2S -0.00894 0.00000 -0.00168 -0.00031 0.00009 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00008 0.00001 0.00018 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00128 32 4XY 0.00000 0.00055 33 4XZ 0.00000 0.00000 0.00160 34 4YZ 0.00000 0.00000 0.00000 0.00041 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 2.05265 36 2S 0.00004 0.00000 0.00000 0.00000 -0.01395 37 2PX 0.00001 0.00000 -0.00001 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 39 2PZ 0.00020 0.00000 0.00001 0.00000 0.00000 40 3S 0.00037 0.00000 0.00002 0.00000 -0.03066 41 3PX 0.00004 0.00000 -0.00010 0.00000 0.00000 42 3PY 0.00001 -0.00002 0.00000 0.00020 0.00000 43 3PZ 0.00062 0.00000 0.00003 0.00001 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00134 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00091 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00157 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 -0.00003 -0.00001 0.00000 0.00000 51 2S -0.00060 0.00033 0.00005 0.00000 0.00000 52 2PX -0.00145 0.00062 0.00006 0.00000 0.00000 53 2PY -0.00008 0.00127 0.00001 0.00001 0.00000 54 2PZ 0.00001 0.00001 0.00197 0.00010 0.00000 55 3S -0.00176 0.00009 0.00006 0.00000 0.00005 56 3PX -0.00169 0.00007 0.00001 0.00000 0.00002 57 3PY -0.00008 0.00105 0.00000 0.00002 0.00000 58 3PZ 0.00000 0.00000 0.00045 0.00004 0.00008 59 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 60 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4XY -0.00001 -0.00002 0.00000 -0.00001 0.00000 63 4XZ 0.00000 0.00000 -0.00029 -0.00001 0.00000 64 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 65 7 H 1S 0.00286 0.00000 0.00397 0.00003 0.00000 66 2S 0.00311 0.00000 0.00087 0.00001 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 -0.00053 69 2PX 0.00000 0.00000 0.00000 0.00000 -0.00262 70 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 71 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 72 3S 0.00003 0.00000 -0.00001 0.00000 0.00017 73 3PX -0.00008 0.00000 0.00002 0.00000 -0.00126 74 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 75 3PZ 0.00012 0.00000 0.00000 0.00000 -0.00002 76 4XX 0.00000 0.00000 0.00000 0.00000 -0.00024 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 80 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00200 83 2S -0.00002 0.00000 0.00000 0.00000 -0.00126 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00002 0.00000 0.00000 86 2PX 0.00000 0.00002 0.00007 0.00000 0.00000 87 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 89 3S -0.00004 0.00001 0.00015 0.00000 -0.00003 90 3PX -0.00014 0.00009 0.00014 -0.00002 -0.00007 91 3PY 0.00001 0.00016 0.00000 -0.00004 -0.00001 92 3PZ 0.00006 -0.00001 0.00001 0.00000 0.00009 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00009 0.00001 0.00000 100 2S 0.00031 -0.00001 0.00037 0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00022 36 37 38 39 40 36 2S 0.33011 37 2PX 0.00000 0.41800 38 2PY 0.00000 0.00000 0.33251 39 2PZ 0.00000 0.00000 0.00000 0.42121 40 3S 0.20847 0.00000 0.00000 0.00000 0.22550 41 3PX 0.00000 0.07618 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.12448 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.07020 0.00000 44 4XX -0.00249 0.00000 0.00000 0.00000 -0.00223 45 4YY -0.01106 0.00000 0.00000 0.00000 -0.00692 46 4ZZ 0.00120 0.00000 0.00000 0.00000 0.00219 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 51 2S -0.00001 -0.00001 0.00000 -0.00003 -0.00090 52 2PX -0.00001 0.00001 -0.00001 -0.00003 -0.00025 53 2PY 0.00000 0.00000 -0.00002 -0.00001 -0.00007 54 2PZ -0.00003 -0.00004 -0.00001 -0.00004 -0.00136 55 3S -0.00091 -0.00032 -0.00001 -0.00140 -0.00584 56 3PX -0.00023 0.00008 -0.00017 -0.00049 -0.00062 57 3PY -0.00002 -0.00006 -0.00130 -0.00017 -0.00026 58 3PZ -0.00107 -0.00062 -0.00004 -0.00040 -0.00404 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 66 2S 0.00014 0.00006 0.00000 0.00046 0.00126 67 8 C 1S -0.00053 -0.00266 -0.00010 -0.00002 0.00015 68 2S 0.01071 0.04047 0.00149 0.00021 0.00876 69 2PX 0.03948 0.08547 0.00916 0.00061 0.03159 70 2PY 0.00240 0.00996 0.01538 0.00015 0.00171 71 2PZ 0.00027 0.00068 0.00015 0.00144 -0.00048 72 3S 0.00857 0.03034 0.00125 0.00086 -0.00199 73 3PX 0.01947 0.01316 0.00428 -0.00003 0.01555 74 3PY 0.00156 0.00438 0.02695 0.00006 0.00100 75 3PZ -0.00019 0.00092 0.00005 0.00720 -0.00070 76 4XX 0.00331 0.00135 0.00069 0.00012 0.00303 77 4YY -0.00033 -0.00064 0.00005 -0.00001 -0.00032 78 4ZZ -0.00060 -0.00148 -0.00006 0.00001 -0.00180 79 4XY 0.00032 0.00068 0.00126 0.00001 0.00014 80 4XZ 0.00005 0.00006 0.00000 0.00197 0.00005 81 4YZ 0.00000 0.00000 0.00001 0.00009 0.00000 82 9 H 1S 0.03153 0.01644 0.00147 0.08155 0.03930 83 2S 0.01240 0.01051 0.00105 0.05265 0.02401 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 85 2S -0.00009 -0.00027 -0.00002 -0.00009 -0.00049 86 2PX -0.00021 -0.00036 -0.00005 -0.00010 -0.00252 87 2PY -0.00002 -0.00009 -0.00001 -0.00001 -0.00040 88 2PZ -0.00015 -0.00028 -0.00002 -0.00010 0.00015 89 3S -0.00046 -0.00089 -0.00022 -0.00215 0.00140 90 3PX -0.00038 0.00134 -0.00047 -0.00065 -0.00195 91 3PY 0.00012 -0.00014 -0.00054 -0.00011 -0.00062 92 3PZ -0.00160 -0.00234 -0.00027 -0.00094 -0.00139 93 4XX 0.00002 0.00008 0.00001 0.00001 0.00019 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 95 4ZZ -0.00001 -0.00002 0.00000 0.00000 -0.00013 96 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 97 4XZ 0.00002 0.00008 0.00002 0.00001 0.00013 98 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00000 0.00000 0.00000 0.00000 0.00022 101 12 H 1S -0.00020 -0.00064 -0.00001 -0.00010 -0.00392 102 2S -0.00307 -0.00889 -0.00014 -0.00167 -0.01303 41 42 43 44 45 41 3PX 0.04984 42 3PY 0.00000 0.14743 43 3PZ 0.00000 0.00000 0.04363 44 4XX 0.00000 0.00000 0.00000 0.00110 45 4YY 0.00000 0.00000 0.00000 0.00008 0.00093 46 4ZZ 0.00000 0.00000 0.00000 -0.00024 -0.00002 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00002 0.00000 0.00008 0.00000 0.00000 51 2S -0.00021 -0.00004 -0.00104 0.00000 0.00000 52 2PX 0.00008 -0.00019 -0.00039 0.00000 0.00000 53 2PY -0.00008 -0.00127 -0.00024 0.00000 0.00000 54 2PZ -0.00056 -0.00011 -0.00034 0.00000 0.00000 55 3S -0.00085 0.00004 -0.00409 0.00002 0.00002 56 3PX -0.00021 -0.00059 -0.00012 0.00003 0.00000 57 3PY -0.00029 -0.00701 -0.00068 0.00000 0.00000 58 3PZ -0.00073 -0.00001 -0.00030 -0.00004 0.00001 59 4XX 0.00002 0.00000 -0.00006 0.00000 0.00000 60 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 61 4ZZ -0.00006 0.00000 0.00012 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00006 0.00000 0.00016 0.00000 0.00000 66 2S 0.00061 0.00000 0.00193 0.00000 0.00000 67 8 C 1S -0.00143 -0.00001 0.00001 -0.00025 0.00000 68 2S 0.02019 0.00038 0.00044 0.00327 -0.00032 69 2PX 0.01386 0.00400 -0.00032 0.00137 -0.00067 70 2PY 0.00416 0.02723 -0.00002 0.00064 0.00005 71 2PZ 0.00048 0.00009 0.00761 0.00006 0.00000 72 3S 0.01438 0.00035 0.00090 0.00347 -0.00047 73 3PX 0.00122 0.00353 -0.00026 0.00038 -0.00025 74 3PY 0.00318 0.04620 -0.00002 0.00043 -0.00018 75 3PZ 0.00057 0.00003 0.00836 0.00007 0.00002 76 4XX 0.00045 0.00045 -0.00006 -0.00004 -0.00007 77 4YY -0.00019 -0.00019 0.00000 -0.00007 0.00001 78 4ZZ -0.00174 -0.00005 0.00000 -0.00001 0.00001 79 4XY 0.00007 0.00103 0.00000 0.00003 0.00001 80 4XZ 0.00001 0.00000 0.00049 -0.00001 0.00000 81 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 82 9 H 1S 0.00745 0.00053 0.03605 -0.00108 -0.00072 83 2S 0.00657 0.00059 0.03180 -0.00199 -0.00071 84 10 C 1S 0.00009 0.00000 -0.00009 0.00000 0.00000 85 2S -0.00215 -0.00011 0.00052 0.00000 0.00000 86 2PX -0.00305 -0.00048 0.00193 0.00001 0.00000 87 2PY -0.00076 -0.00054 -0.00023 0.00001 0.00000 88 2PZ -0.00062 -0.00008 0.00052 0.00002 0.00000 89 3S -0.00288 -0.00054 -0.00118 0.00003 0.00001 90 3PX -0.00046 -0.00158 0.00228 0.00006 0.00007 91 3PY -0.00080 -0.00300 -0.00087 0.00008 -0.00003 92 3PZ -0.00119 -0.00032 -0.00005 -0.00004 0.00003 93 4XX 0.00041 0.00002 -0.00008 0.00000 0.00000 94 4YY 0.00008 -0.00002 -0.00003 0.00000 0.00000 95 4ZZ -0.00022 0.00002 0.00004 0.00000 0.00000 96 4XY 0.00004 0.00000 -0.00001 0.00000 0.00000 97 4XZ 0.00010 0.00006 0.00003 0.00000 0.00000 98 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 100 2S 0.00004 0.00002 0.00021 0.00000 0.00000 101 12 H 1S -0.00240 -0.00003 0.00011 0.00004 0.00000 102 2S -0.01015 0.00002 -0.00052 -0.00001 0.00007 46 47 48 49 50 46 4ZZ 0.00150 47 4XY 0.00000 0.00063 48 4XZ 0.00000 0.00000 0.00138 49 4YZ 0.00000 0.00000 0.00000 0.00037 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 2.05263 51 2S 0.00000 0.00000 0.00000 0.00000 -0.01394 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 0.00000 0.00000 0.00000 -0.03062 56 3PX -0.00006 0.00000 0.00001 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00012 -0.00001 -0.00001 0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00132 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00093 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00157 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00003 0.00000 0.00000 0.00000 0.00022 67 8 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 68 2S -0.00060 0.00034 0.00005 0.00000 0.00000 69 2PX -0.00141 0.00064 0.00016 0.00001 0.00000 70 2PY -0.00008 0.00129 0.00001 0.00000 0.00000 71 2PZ 0.00001 0.00000 0.00195 0.00010 0.00000 72 3S -0.00197 0.00008 -0.00001 0.00000 -0.00002 73 3PX -0.00160 0.00006 0.00001 0.00000 -0.00002 74 3PY -0.00011 0.00107 0.00000 0.00000 0.00000 75 3PZ -0.00003 0.00001 0.00040 0.00004 0.00001 76 4XX -0.00002 -0.00001 -0.00001 0.00000 0.00000 77 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 -0.00029 -0.00002 0.00000 81 4YZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 82 9 H 1S 0.00471 0.00002 0.00252 0.00020 0.00000 83 2S 0.00464 0.00000 0.00056 0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00003 0.00000 -0.00052 86 2PX 0.00001 0.00002 0.00005 0.00000 -0.00084 87 2PY 0.00000 0.00001 0.00001 0.00000 -0.00004 88 2PZ 0.00001 0.00001 0.00006 0.00000 -0.00186 89 3S 0.00003 0.00001 0.00018 0.00001 0.00015 90 3PX -0.00009 0.00010 0.00010 -0.00002 -0.00035 91 3PY 0.00001 0.00014 0.00002 -0.00003 0.00000 92 3PZ 0.00015 0.00002 0.00009 0.00000 -0.00106 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00010 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00200 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00126 101 12 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000 102 2S 0.00010 -0.00002 0.00033 0.00001 0.00000 51 52 53 54 55 51 2S 0.33008 52 2PX 0.00000 0.41421 53 2PY 0.00000 0.00000 0.33566 54 2PZ 0.00000 0.00000 0.00000 0.42192 55 3S 0.20805 0.00000 0.00000 0.00000 0.22495 56 3PX 0.00000 0.07614 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.12491 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.06951 0.00000 59 4XX -0.00288 0.00000 0.00000 0.00000 -0.00229 60 4YY -0.01066 0.00000 0.00000 0.00000 -0.00680 61 4ZZ 0.00121 0.00000 0.00000 0.00000 0.00218 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00020 -0.00062 -0.00003 -0.00010 -0.00389 66 2S -0.00306 -0.00851 -0.00044 -0.00171 -0.01289 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 68 2S -0.00009 -0.00001 0.00000 -0.00037 -0.00058 69 2PX 0.00000 0.00000 0.00000 0.00001 -0.00023 70 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 71 2PZ -0.00038 -0.00003 0.00000 -0.00100 -0.00314 72 3S -0.00058 0.00018 -0.00002 -0.00351 0.00069 73 3PX 0.00019 -0.00019 0.00001 0.00061 -0.00005 74 3PY -0.00001 0.00001 -0.00077 -0.00010 -0.00005 75 3PZ -0.00187 0.00028 0.00002 -0.00379 -0.00453 76 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00011 77 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4ZZ 0.00004 0.00001 0.00000 0.00021 0.00039 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 81 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00000 0.00000 0.00000 0.00000 0.00023 84 10 C 1S -0.00052 -0.00085 -0.00002 -0.00186 0.00011 85 2S 0.01064 0.01353 0.00039 0.02796 0.00896 86 2PX 0.01261 0.00182 0.00224 0.02895 0.01180 87 2PY 0.00044 0.00188 0.01765 0.00068 0.00112 88 2PZ 0.02893 0.03030 0.00060 0.03822 0.01925 89 3S 0.00871 0.00641 0.00031 0.02600 -0.00269 90 3PX 0.00845 0.00120 0.00150 0.00853 0.00730 91 3PY 0.00017 0.00073 0.02725 -0.00010 0.00113 92 3PZ 0.01255 0.01351 0.00014 0.00331 0.00637 93 4XX -0.00013 -0.00051 0.00000 0.00039 -0.00091 94 4YY -0.00038 -0.00024 0.00002 -0.00061 -0.00074 95 4ZZ 0.00132 0.00184 0.00010 -0.00130 0.00207 96 4XY 0.00000 -0.00001 0.00058 0.00004 -0.00001 97 4XZ 0.00183 0.00006 0.00009 0.00228 0.00067 98 4YZ 0.00008 0.00010 0.00124 0.00010 0.00003 99 11 H 1S 0.03156 0.01571 0.00268 0.08107 0.03954 100 2S 0.01240 0.01022 0.00160 0.05239 0.02452 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 102 2S 0.00014 0.00006 0.00000 0.00046 0.00127 56 57 58 59 60 56 3PX 0.05080 57 3PY 0.00000 0.14781 58 3PZ 0.00000 0.00000 0.04187 59 4XX 0.00000 0.00000 0.00000 0.00113 60 4YY 0.00000 0.00000 0.00000 0.00008 0.00091 61 4ZZ 0.00000 0.00000 0.00000 -0.00023 -0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00225 -0.00014 0.00007 0.00004 0.00000 66 2S -0.00923 -0.00069 -0.00068 -0.00001 0.00007 67 8 C 1S 0.00002 0.00000 -0.00002 0.00000 0.00000 68 2S -0.00021 0.00000 -0.00146 0.00000 0.00000 69 2PX 0.00016 0.00001 -0.00036 0.00000 0.00000 70 2PY 0.00001 -0.00078 -0.00007 0.00000 0.00000 71 2PZ -0.00068 0.00005 -0.00222 -0.00001 0.00000 72 3S -0.00002 0.00002 -0.00455 -0.00013 -0.00001 73 3PX -0.00017 0.00002 0.00003 0.00000 0.00000 74 3PY 0.00002 -0.00380 -0.00025 -0.00002 0.00001 75 3PZ -0.00014 0.00012 -0.00211 -0.00014 -0.00007 76 4XX 0.00000 0.00001 -0.00015 0.00000 0.00000 77 4YY -0.00001 -0.00001 -0.00005 0.00000 0.00000 78 4ZZ 0.00004 0.00000 0.00067 0.00000 0.00000 79 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 80 4XZ -0.00007 0.00000 0.00002 0.00000 0.00000 81 4YZ 0.00000 0.00018 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 83 2S 0.00006 0.00000 0.00024 0.00000 0.00000 84 10 C 1S -0.00055 0.00000 -0.00083 0.00000 0.00000 85 2S 0.00516 -0.00006 0.01565 -0.00021 -0.00035 86 2PX -0.00031 0.00141 0.00682 -0.00055 -0.00027 87 2PY 0.00082 0.02813 0.00075 0.00001 0.00002 88 2PZ 0.01438 0.00026 0.00261 -0.00002 -0.00050 89 3S -0.00012 0.00010 0.01443 -0.00001 -0.00049 90 3PX 0.00429 0.00163 0.00155 -0.00077 -0.00007 91 3PY 0.00069 0.04513 0.00051 0.00011 -0.00006 92 3PZ 0.00866 -0.00006 -0.00128 -0.00009 -0.00037 93 4XX -0.00058 0.00005 -0.00006 0.00004 0.00001 94 4YY -0.00012 -0.00004 -0.00047 0.00001 0.00002 95 4ZZ 0.00078 0.00004 -0.00057 -0.00017 -0.00003 96 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 97 4XZ -0.00007 0.00003 0.00008 0.00000 -0.00004 98 4YZ 0.00003 0.00089 0.00000 0.00000 0.00000 99 11 H 1S 0.00694 0.00135 0.03553 -0.00105 -0.00073 100 2S 0.00629 0.00107 0.03133 -0.00185 -0.00079 101 12 H 1S 0.00005 0.00000 0.00016 0.00000 0.00000 102 2S 0.00058 0.00000 0.00197 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00150 62 4XY 0.00000 0.00060 63 4XZ 0.00000 0.00000 0.00135 64 4YZ 0.00000 0.00000 0.00000 0.00042 65 7 H 1S 0.00000 0.00000 0.00007 0.00000 0.21742 66 2S 0.00010 -0.00001 0.00032 0.00001 0.11336 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00004 0.00000 0.00000 0.00000 0.00000 69 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 71 2PZ 0.00023 0.00000 0.00000 0.00000 0.00000 72 3S 0.00042 0.00000 -0.00001 0.00000 0.00001 73 3PX -0.00003 0.00000 -0.00006 0.00000 0.00000 74 3PY 0.00002 0.00002 0.00000 0.00015 0.00000 75 3PZ 0.00074 0.00000 -0.00001 0.00001 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00009 0.00000 -0.00016 -0.00001 0.00000 85 2S 0.00136 0.00001 0.00181 0.00007 0.00000 86 2PX 0.00231 -0.00001 0.00007 0.00010 0.00000 87 2PY 0.00011 0.00057 0.00009 0.00118 0.00000 88 2PZ -0.00119 0.00003 0.00203 0.00009 0.00000 89 3S 0.00074 0.00001 0.00082 0.00005 0.00010 90 3PX 0.00063 -0.00001 0.00003 0.00004 0.00006 91 3PY -0.00003 0.00037 0.00002 0.00075 0.00000 92 3PZ -0.00035 0.00000 0.00011 0.00000 0.00017 93 4XX -0.00022 0.00000 0.00001 0.00001 0.00000 94 4YY -0.00003 0.00000 -0.00003 0.00000 0.00000 95 4ZZ 0.00015 0.00000 -0.00012 -0.00001 0.00000 96 4XY -0.00002 -0.00001 0.00001 0.00002 0.00000 97 4XZ -0.00009 0.00000 0.00004 0.00000 0.00000 98 4YZ -0.00001 -0.00005 0.00001 -0.00001 0.00000 99 11 H 1S 0.00462 0.00002 0.00239 0.00039 -0.00001 100 2S 0.00456 -0.00001 0.00053 0.00008 -0.00092 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.15714 67 8 C 1S 0.00000 2.05265 68 2S 0.00000 -0.01395 0.33010 69 2PX 0.00000 0.00000 0.00000 0.41496 70 2PY 0.00000 0.00000 0.00000 0.00000 0.33611 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00023 -0.03061 0.20802 0.00000 0.00000 73 3PX 0.00011 0.00000 0.00000 0.07510 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.12456 75 3PZ 0.00019 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00137 -0.00211 0.00000 0.00000 77 4YY 0.00000 -0.00092 -0.01075 0.00000 0.00000 78 4ZZ 0.00000 -0.00153 0.00050 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00020 -0.00052 -0.00005 83 2S -0.00018 0.00022 -0.00307 -0.00703 -0.00064 84 10 C 1S 0.00000 0.00000 -0.00052 -0.00045 -0.00008 85 2S 0.00014 -0.00052 0.01064 0.00737 0.00125 86 2PX 0.00028 -0.00045 0.00671 -0.00058 0.00292 87 2PY 0.00001 -0.00010 0.00136 0.00248 0.01524 88 2PZ 0.00023 -0.00220 0.03398 0.01800 0.00479 89 3S 0.00128 0.00015 0.00865 0.00234 0.00111 90 3PX 0.00097 -0.00017 0.00507 0.00461 0.00188 91 3PY -0.00002 -0.00002 0.00057 0.00103 0.02554 92 3PZ 0.00181 -0.00123 0.01560 0.00807 0.00217 93 4XX -0.00002 0.00001 -0.00043 -0.00006 -0.00004 94 4YY 0.00000 0.00000 -0.00037 -0.00011 0.00004 95 4ZZ 0.00000 -0.00016 0.00209 0.00148 0.00037 96 4XY 0.00000 0.00000 0.00001 0.00001 0.00026 97 4XZ 0.00000 -0.00010 0.00119 0.00013 0.00017 98 4YZ 0.00000 -0.00002 0.00023 0.00014 0.00119 99 11 H 1S -0.00093 0.00000 0.00000 0.00000 0.00000 100 2S -0.00448 0.00000 0.00014 0.00001 0.00001 101 12 H 1S 0.00000 -0.00200 0.03153 0.03017 0.00073 102 2S 0.00001 -0.00126 0.01237 0.01959 0.00040 71 72 73 74 75 71 2PZ 0.42083 72 3S 0.00000 0.22481 73 3PX 0.00000 0.00000 0.04905 74 3PY 0.00000 0.00000 0.00000 0.14683 75 3PZ 0.07087 0.00000 0.00000 0.00000 0.04452 76 4XX 0.00000 -0.00133 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00696 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00136 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00019 -0.00390 -0.00205 -0.00018 -0.00008 83 2S -0.00300 -0.01291 -0.00804 -0.00091 -0.00161 84 10 C 1S -0.00221 0.00012 -0.00032 -0.00002 -0.00103 85 2S 0.03329 0.00890 0.00238 0.00021 0.01814 86 2PX 0.01686 0.00696 0.00222 0.00170 0.00313 87 2PY 0.00481 0.00231 0.00104 0.02602 0.00290 88 2PZ 0.05795 0.02289 0.00943 0.00225 0.00625 89 3S 0.02916 -0.00283 -0.00138 0.00054 0.01521 90 3PX 0.00370 0.00481 0.00759 0.00198 -0.00078 91 3PY 0.00140 0.00204 0.00084 0.04282 0.00221 92 3PZ 0.00777 0.00804 0.00538 0.00161 -0.00047 93 4XX -0.00063 -0.00144 -0.00039 0.00000 -0.00066 94 4YY -0.00066 -0.00065 0.00001 -0.00012 -0.00041 95 4ZZ -0.00065 0.00274 0.00060 0.00026 -0.00031 96 4XY 0.00009 -0.00001 0.00001 0.00017 0.00001 97 4XZ 0.00209 0.00039 0.00002 0.00005 0.00009 98 4YZ 0.00037 0.00009 0.00005 0.00095 0.00002 99 11 H 1S 0.00000 0.00009 0.00001 0.00001 0.00020 100 2S 0.00049 0.00126 0.00013 0.00006 0.00235 101 12 H 1S 0.06856 0.03946 0.01327 0.00041 0.03020 102 2S 0.04427 0.02441 0.01193 0.00029 0.02656 76 77 78 79 80 76 4XX 0.00105 77 4YY 0.00005 0.00096 78 4ZZ -0.00017 -0.00001 0.00128 79 4XY 0.00000 0.00000 0.00000 0.00054 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00158 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00000 0.00009 83 2S -0.00030 0.00009 0.00031 -0.00001 0.00038 84 10 C 1S 0.00001 0.00000 -0.00015 0.00000 -0.00011 85 2S -0.00048 -0.00033 0.00213 0.00003 0.00115 86 2PX -0.00007 -0.00014 0.00182 0.00001 0.00014 87 2PY -0.00003 0.00005 0.00039 0.00026 0.00015 88 2PZ -0.00092 -0.00055 -0.00052 0.00008 0.00178 89 3S -0.00078 -0.00037 0.00157 0.00002 0.00058 90 3PX -0.00044 0.00005 0.00029 -0.00002 0.00024 91 3PY 0.00013 -0.00015 0.00011 0.00018 0.00005 92 3PZ -0.00094 -0.00025 0.00005 0.00001 0.00012 93 4XX 0.00002 0.00001 -0.00014 0.00000 0.00000 94 4YY 0.00001 0.00001 -0.00005 0.00000 -0.00001 95 4ZZ -0.00009 -0.00005 0.00014 -0.00001 -0.00014 96 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 97 4XZ 0.00000 -0.00002 -0.00013 0.00000 -0.00001 98 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 101 12 H 1S -0.00048 -0.00076 0.00292 0.00000 0.00385 102 2S -0.00053 -0.00097 0.00319 -0.00001 0.00084 81 82 83 84 85 81 4YZ 0.00042 82 9 H 1S 0.00000 0.21740 83 2S 0.00002 0.11330 0.15703 84 10 C 1S -0.00002 0.00000 0.00000 2.05244 85 2S 0.00022 0.00000 0.00014 -0.01389 0.32943 86 2PX 0.00017 0.00000 0.00019 0.00000 0.00000 87 2PY 0.00112 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00034 0.00000 0.00031 0.00000 0.00000 89 3S 0.00011 0.00010 0.00127 -0.03069 0.20879 90 3PX 0.00006 0.00001 0.00045 0.00000 0.00000 91 3PY 0.00081 0.00001 0.00004 0.00000 0.00000 92 3PZ 0.00003 0.00021 0.00229 0.00000 0.00000 93 4XX 0.00001 0.00000 -0.00002 -0.00151 -0.00017 94 4YY 0.00001 0.00000 0.00000 -0.00101 -0.00907 95 4ZZ -0.00001 0.00000 0.00000 -0.00129 -0.00304 96 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 100 2S 0.00000 0.00000 0.00001 0.00021 -0.00291 101 12 H 1S 0.00011 -0.00001 -0.00092 0.00000 -0.00019 102 2S 0.00003 -0.00092 -0.00448 0.00021 -0.00295 86 87 88 89 90 86 2PX 0.41047 87 2PY 0.00000 0.33885 88 2PZ 0.00000 0.00000 0.41964 89 3S 0.00000 0.00000 0.00000 0.22930 90 3PX 0.08631 0.00000 0.00000 0.00000 0.07260 91 3PY 0.00000 0.11458 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.07475 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00180 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00546 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00325 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00002 0.00000 -0.00070 -0.00371 -0.00020 100 2S -0.00024 -0.00001 -0.01030 -0.01254 -0.00072 101 12 H 1S 0.00000 0.00000 -0.00073 -0.00374 0.00001 102 2S 0.00000 0.00002 -0.01061 -0.01261 0.00004 91 92 93 94 95 91 3PY 0.12721 92 3PZ 0.00000 0.04743 93 4XX 0.00000 0.00000 0.00135 94 4YY 0.00000 0.00000 0.00008 0.00073 95 4ZZ 0.00000 0.00000 -0.00025 0.00003 0.00125 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00236 -0.00001 0.00000 0.00012 100 2S -0.00001 -0.01058 -0.00036 0.00004 0.00085 101 12 H 1S -0.00005 -0.00249 -0.00001 0.00000 0.00011 102 2S 0.00002 -0.01130 -0.00022 0.00002 0.00065 96 97 98 99 100 96 4XY 0.00072 97 4XZ 0.00000 0.00106 98 4YZ 0.00000 0.00000 0.00073 99 11 H 1S 0.00000 -0.00001 0.00000 0.21739 100 2S 0.00000 -0.00009 0.00000 0.11330 0.15708 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 -0.00001 0.00000 -0.00017 101 102 101 12 H 1S 0.21742 102 2S 0.11338 0.15726 Gross orbital populations: 1 1 1 H 1S 0.52773 2 2S 0.34141 3 2 H 1S 0.52659 4 2S 0.34219 5 3 C 1S 1.99187 6 2S 0.70972 7 2PX 0.74115 8 2PY 0.56626 9 2PZ 0.75886 10 3S 0.51517 11 3PX 0.23698 12 3PY 0.43038 13 3PZ 0.17186 14 4XX 0.01399 15 4YY -0.02411 16 4ZZ 0.00030 17 4XY 0.00208 18 4XZ 0.01072 19 4YZ 0.00614 20 4 C 1S 1.99187 21 2S 0.71147 22 2PX 0.75050 23 2PY 0.56924 24 2PZ 0.75311 25 3S 0.51499 26 3PX 0.19926 27 3PY 0.41946 28 3PZ 0.21068 29 4XX 0.00203 30 4YY -0.02345 31 4ZZ 0.00832 32 4XY 0.00486 33 4XZ 0.01383 34 4YZ 0.00354 35 5 C 1S 1.99187 36 2S 0.71143 37 2PX 0.75265 38 2PY 0.57017 39 2PZ 0.75021 40 3S 0.51511 41 3PX 0.18947 42 3PY 0.41821 43 3PZ 0.22139 44 4XX 0.00067 45 4YY -0.02340 46 4ZZ 0.01079 47 4XY 0.00553 48 4XZ 0.01243 49 4YZ 0.00313 50 6 C 1S 1.99187 51 2S 0.71140 52 2PX 0.74630 53 2PY 0.57540 54 2PZ 0.75157 55 3S 0.51404 56 3PX 0.19430 57 3PY 0.41618 58 3PZ 0.21779 59 4XX 0.00003 60 4YY -0.02266 61 4ZZ 0.01076 62 4XY 0.00532 63 4XZ 0.01218 64 4YZ 0.00352 65 7 H 1S 0.53355 66 2S 0.33759 67 8 C 1S 1.99187 68 2S 0.71145 69 2PX 0.74549 70 2PY 0.57653 71 2PZ 0.75148 72 3S 0.51363 73 3PX 0.20127 74 3PY 0.41326 75 3PZ 0.21380 76 4XX 0.00142 77 4YY -0.02267 78 4ZZ 0.00832 79 4XY 0.00481 80 4XZ 0.01354 81 4YZ 0.00373 82 9 H 1S 0.53351 83 2S 0.33748 84 10 C 1S 1.99187 85 2S 0.71008 86 2PX 0.72340 87 2PY 0.58511 88 2PZ 0.75886 89 3S 0.51470 90 3PX 0.27372 91 3PY 0.39150 92 3PZ 0.17282 93 4XX 0.00647 94 4YY -0.01935 95 4ZZ 0.00024 96 4XY 0.00507 97 4XZ 0.01031 98 4YZ 0.00641 99 11 H 1S 0.53349 100 2S 0.33743 101 12 H 1S 0.53355 102 2S 0.33756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.597221 0.000018 0.000560 0.004416 0.004451 -0.041930 2 H 0.000018 0.596103 0.357472 -0.041542 -0.041481 0.004334 3 C 0.000560 0.357472 4.870491 0.545095 0.545111 -0.031329 4 C 0.004416 -0.041542 0.545095 4.849845 -0.033380 0.555170 5 C 0.004451 -0.041481 0.545111 -0.033380 4.849631 -0.039390 6 C -0.041930 0.004334 -0.031329 0.555170 -0.039390 4.847436 7 H -0.000181 -0.005355 -0.043645 0.358799 0.004729 -0.043562 8 C -0.042008 0.004312 -0.031385 -0.039394 0.555235 -0.033448 9 H -0.000183 -0.005294 -0.043624 0.004711 0.358824 0.000551 10 C 0.357594 0.000569 -0.047528 -0.030735 -0.030757 0.546335 11 H -0.005364 -0.000182 0.005078 -0.043785 0.000515 0.359092 12 H -0.005460 -0.000181 0.005082 0.000515 -0.043807 0.004770 7 8 9 10 11 12 1 H -0.000181 -0.042008 -0.000183 0.357594 -0.005364 -0.005460 2 H -0.005355 0.004312 -0.005294 0.000569 -0.000182 -0.000181 3 C -0.043645 -0.031385 -0.043624 -0.047528 0.005078 0.005082 4 C 0.358799 -0.039394 0.004711 -0.030735 -0.043785 0.000515 5 C 0.004729 0.555235 0.358824 -0.030757 0.000515 -0.043807 6 C -0.043562 -0.033448 0.000551 0.546335 0.359092 0.004770 7 H 0.601281 0.000552 -0.000181 0.005023 -0.006335 0.000015 8 C 0.000552 4.847171 -0.043547 0.546613 0.004742 0.359071 9 H -0.000181 -0.043547 0.601033 0.005028 0.000015 -0.006338 10 C 0.005023 0.546613 0.005028 4.866630 -0.043741 -0.043817 11 H -0.006335 0.004742 0.000015 -0.043741 0.601060 -0.000179 12 H 0.000015 0.359071 -0.006338 -0.043817 -0.000179 0.601438 Mulliken atomic charges: 1 1 H 0.130867 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.131227 29 H 0.000000 30 H 0.000000 31 C -0.131379 32 C -0.129717 33 C -0.129682 34 C -0.128028 35 H 0.128859 36 C -0.127913 37 H 0.129005 38 C -0.131214 39 H 0.129084 40 H 0.128891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.000152 32 C -0.000857 33 C -0.000678 34 C 0.001057 35 H 0.000000 36 C 0.000978 37 H 0.000000 38 C -0.000347 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.014784 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.015932 29 H 0.000000 30 H 0.000000 31 C -0.017081 32 C -0.013548 33 C -0.013214 34 C -0.014229 35 H 0.013696 36 C -0.014560 37 H 0.014049 38 C -0.014398 39 H 0.014498 40 H 0.014072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.001148 32 C 0.000148 33 C 0.000834 34 C 0.000268 35 H 0.000000 36 C -0.000489 37 H 0.000000 38 C 0.000386 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 948.1372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0567 Y= 0.3151 Z= -0.0192 Tot= 0.3208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0419 YY= -39.3082 ZZ= -31.3944 XY= 1.5688 XZ= -0.1329 YZ= 0.4671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2063 YY= -5.0601 ZZ= 2.8537 XY= 1.5688 XZ= -0.1329 YZ= 0.4671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9262 YYY= 205.0476 ZZZ= -4.8957 XYY= -20.0481 XXY= 59.7702 XXZ= -2.0100 XZZ= -12.9266 YZZ= 55.3058 YYZ= -3.5038 XYZ= 0.6400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.4448 YYYY= -774.0131 ZZZZ= -268.9908 XXXY= 55.5694 XXXZ= -1.4746 YYYX= 63.7559 YYYZ= 5.9602 ZZZX= -1.0036 ZZZY= 3.2663 XXYY= -174.9760 XXZZ= -94.4405 YYZZ= -159.1397 XXYZ= 1.8426 YYXZ= -1.5699 ZZXY= 16.5920 N-N= 2.030143711142D+02 E-N=-9.433196885941D+02 KE= 2.298761071148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189283 15.877375 2 O -10.189193 15.877661 3 O -10.187949 15.875426 4 O -10.187826 15.879074 5 O -10.187386 15.885353 6 O -10.187299 15.889391 7 O -0.846303 1.485915 8 O -0.740276 1.599527 9 O -0.738671 1.601044 10 O -0.597130 1.459766 11 O -0.596306 1.460883 12 O -0.517033 0.937133 13 O -0.458382 1.295568 14 O -0.437938 1.445851 15 O -0.416871 1.215765 16 O -0.416236 1.201237 17 O -0.364743 1.012010 18 O -0.339954 1.391645 19 O -0.334306 1.302060 20 O -0.246647 1.119785 21 O -0.244341 1.125583 22 V -0.000269 1.347760 23 V 0.003443 1.355190 24 V 0.090767 0.918941 25 V 0.136858 1.124128 26 V 0.144214 0.957888 27 V 0.160021 1.427360 28 V 0.178351 1.215547 29 V 0.183188 1.210731 30 V 0.192192 1.189422 31 V 0.300285 1.495127 32 V 0.302458 1.489038 33 V 0.318468 1.536242 34 V 0.322169 1.536243 35 V 0.475181 1.461441 36 V 0.526996 1.987113 37 V 0.544509 2.825165 38 V 0.553075 1.700320 39 V 0.561013 1.925892 40 V 0.593828 1.518487 41 V 0.599706 2.077864 42 V 0.601303 2.041859 43 V 0.601877 2.473776 44 V 0.602707 2.476869 45 V 0.626519 1.982169 46 V 0.634642 2.044035 47 V 0.666342 2.183939 48 V 0.667710 2.201969 49 V 0.736387 2.244991 50 V 0.832947 2.717811 51 V 0.839885 2.972877 52 V 0.840349 2.745287 53 V 0.862384 2.506405 54 V 0.862974 2.501934 55 V 0.935447 2.615452 56 V 0.936622 2.460822 57 V 0.945306 2.460698 58 V 0.955301 2.937920 59 V 1.072713 2.067822 60 V 1.084777 2.076498 61 V 1.099009 2.218424 62 V 1.126959 2.277184 63 V 1.200530 2.358102 64 V 1.274642 2.407810 65 V 1.287222 2.358377 66 V 1.412705 2.546447 67 V 1.434995 2.505533 68 V 1.492199 2.664971 69 V 1.515384 2.690533 70 V 1.551015 2.742496 71 V 1.576807 2.728540 72 V 1.756952 2.926485 73 V 1.790174 3.159604 74 V 1.805527 2.913462 75 V 1.854004 3.203494 76 V 1.958174 3.427780 77 V 1.973863 3.479941 78 V 2.057581 3.635752 79 V 2.065578 3.636818 80 V 2.147323 3.536133 81 V 2.150644 3.539866 82 V 2.155845 3.359909 83 V 2.165899 3.361810 84 V 2.307368 3.561070 85 V 2.321112 3.576680 86 V 2.335276 3.561961 87 V 2.531102 4.036289 88 V 2.544875 4.041744 89 V 2.642414 3.976778 90 V 2.694643 4.429100 91 V 2.713423 4.405021 92 V 2.720917 4.534131 93 V 2.721679 4.515982 94 V 2.737693 4.200512 95 V 3.014868 4.933130 96 V 3.381920 5.198111 97 V 4.083579 10.185073 98 V 4.117433 10.197307 99 V 4.118494 10.197991 100 V 4.326714 10.122449 101 V 4.331118 10.127566 102 V 4.653555 10.328715 Total kinetic energy from orbitals= 2.298761071148D+02 Exact polarizability: 69.605 10.244 23.984 -0.621 3.005 71.204 Approx polarizability: 116.260 18.168 36.232 -0.992 5.268 118.211 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Sep 25 15:11:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 15:11:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 15:11:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 15:13:04 2009, MaxMem= 157286400 cpu: 80.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.23006696D-02 1.23977945D-01-7.53635650D-03 Polarizability= 6.96050369D+01 1.02444201D+01 2.39836359D+01 -6.21188441D-01 3.00545755D+00 7.12040062D+01 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012772107 RMS 0.002267604 Leave Link 716 at Fri Sep 25 15:13:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Generating MM parameters for model system. Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 2602. Leave Link 120 at Fri Sep 25 15:13:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0062688757 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 15:13:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy, first and second derivatives. Energy per function type: Direct non-bonded 394.124040910 Non-bonded pair -394.114789476 Harmonic stretch I 0.000748376 Harmonic bend I 0.000068794 Amber torsion 0.005841341 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003726377 Vanderwaals 0.005525057 Stretching 0.000748376 Bending 0.000068794 Torsion 0.005841341 Out-of-plane 0.000286273 Energy= 0.016196217814 NIter= 0. Dipole moment= -0.033509 0.138550 -0.041855 Leave Link 402 at Fri Sep 25 15:13:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.35093958D-02 1.38549622D-01-4.18549425D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018826903 RMS 0.004343309 Leave Link 716 at Fri Sep 25 15:13:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016196217814 ONIOM: gridpoint 2 method: high system: model energy: -232.243130146336 ONIOM: gridpoint 3 method: low system: real energy: 0.032734808342 ONIOM: extrapolated energy = -232.226591555808 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.75444078D-02 3.02410931D-02-1.46389776D-01 ONIOM: Polarizability= 5.80661110D+01-4.62410700D+00 6.97939912D+01 2.18168323D+01 7.65562823D+00 3.69325768D+01 ONIOM: Dipole moment (Debye): X= 0.2225 Y= 0.0769 Z= -0.3721 Tot= 0.4403 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 15:13:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.25578740D-02 1.69814682D-01-1.05580355D-02 Polarizability= 6.96050369D+01 1.02444201D+01 2.39836359D+01 -6.21188441D-01 3.00545755D+00 7.12040062D+01 Full mass-weighted force constant matrix: Low frequencies --- -4.1621 -1.1159 -0.0002 0.0006 0.0011 2.6053 Low frequencies --- 48.5711 83.2577 92.9793 Diagonal vibrational polarizability: 0.6096340 3.6155531 0.7641124 NorSel: MapVib= 16 22 23 32 33 39 40 50 51 53 NorSel: MapVib= 54 65 87 90 111 112 113 114 1 2 NorSel: MapVib= 3 4 5 6 7 8 9 10 11 12 NorSel: MapVib= 13 14 15 17 18 19 20 21 24 25 NorSel: MapVib= 26 27 28 29 30 31 34 35 36 37 NorSel: MapVib= 38 41 42 43 44 45 46 47 48 49 NorSel: MapVib= 52 55 56 57 58 59 60 61 62 63 NorSel: MapVib= 64 66 67 68 69 70 71 72 73 74 NorSel: MapVib= 75 76 77 78 79 80 81 82 83 84 NorSel: MapVib= 85 86 88 89 91 92 93 94 95 96 NorSel: MapVib= 97 98 99 100 101 102 103 104 105 106 NorSel: MapVib= 107 108 109 110 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: 16 22 23 A A A Frequencies -- 409.0098 596.6039 665.1594 Red. masses -- 2.7051 2.5761 6.3022 Frc consts -- 0.2666 0.5402 1.6428 %ModelSys -- 68.1034 59.3840 86.7469 %RealSys -- 31.8966 40.6160 13.2531 IR Inten -- 0.0044 14.5668 0.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.07 0.11 -0.02 0.05 0.02 -0.03 -0.04 2 1 -0.14 0.14 0.11 0.17 -0.08 0.04 0.07 -0.15 -0.05 3 1 0.09 -0.01 0.24 0.03 -0.03 -0.06 -0.02 0.01 -0.16 4 6 0.04 -0.03 -0.02 -0.05 -0.05 0.05 0.00 0.02 -0.02 5 1 0.06 -0.07 -0.02 -0.25 -0.16 0.10 -0.03 0.04 -0.02 6 1 0.03 -0.01 0.01 -0.03 0.00 -0.20 0.00 0.03 -0.06 7 6 -0.01 -0.07 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 8 1 -0.02 -0.11 -0.01 0.01 0.12 0.02 0.00 -0.02 -0.01 9 1 0.01 -0.06 0.05 0.00 -0.03 -0.10 -0.01 0.02 0.02 10 6 -0.03 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.05 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.01 12 1 -0.03 0.03 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 13 6 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.04 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 15 1 -0.01 0.04 0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.03 0.00 0.01 0.02 0.01 -0.02 0.00 0.00 0.00 18 1 0.01 0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 19 6 0.01 -0.02 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 20 1 0.01 -0.01 -0.03 -0.01 0.03 0.03 0.00 0.01 0.00 21 1 0.01 -0.03 -0.03 0.00 0.02 0.00 0.00 0.01 0.00 22 6 0.00 -0.04 0.00 0.03 0.01 0.00 0.00 0.00 0.00 23 1 0.01 -0.06 -0.01 0.01 0.02 0.02 -0.01 0.00 0.01 24 1 0.00 -0.07 0.02 0.02 0.06 -0.04 0.00 -0.01 -0.01 25 6 -0.04 -0.01 0.03 0.04 -0.04 -0.04 0.00 0.02 0.02 26 1 -0.02 -0.03 0.03 0.23 -0.10 -0.07 0.00 0.06 0.02 27 1 -0.04 0.00 0.03 0.01 0.04 0.16 0.00 0.03 0.04 28 6 -0.01 0.04 -0.06 -0.10 -0.08 -0.05 0.00 -0.02 0.05 29 1 -0.09 -0.04 -0.22 -0.03 -0.05 0.04 0.02 0.05 0.16 30 1 0.08 0.20 -0.12 -0.12 -0.14 -0.03 0.00 -0.14 0.07 31 6 -0.01 -0.01 0.05 -0.08 0.18 0.01 -0.01 0.01 0.10 32 6 0.01 0.16 0.02 0.03 -0.02 -0.01 -0.30 -0.02 0.16 33 6 0.00 -0.18 0.05 -0.03 -0.02 0.05 0.26 0.04 0.20 34 6 0.08 -0.14 -0.03 0.04 -0.01 -0.05 -0.26 -0.09 -0.20 35 1 0.03 0.34 0.05 0.15 -0.33 0.05 -0.23 0.01 0.21 36 6 -0.06 0.16 -0.05 -0.01 -0.03 0.01 0.28 0.08 -0.16 37 1 0.00 -0.39 0.08 0.03 -0.33 0.07 0.19 -0.06 0.25 38 6 0.01 0.02 -0.05 0.00 0.20 -0.03 0.01 0.01 -0.10 39 1 0.17 -0.32 -0.04 0.11 -0.32 -0.03 -0.15 -0.15 -0.24 40 1 -0.16 0.33 -0.10 0.01 -0.37 -0.01 0.20 0.07 -0.22 32 33 39 A A A Frequencies -- 852.8351 865.1841 970.2333 Red. masses -- 1.4695 1.4536 1.2998 Frc consts -- 0.6297 0.6411 0.7209 %ModelSys -- 55.3039 61.8053 97.5852 %RealSys -- 44.6961 38.1947 2.4148 IR Inten -- 0.3912 0.2297 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 -0.03 0.05 0.05 0.02 -0.01 0.01 2 1 0.19 -0.14 0.01 0.18 -0.15 0.01 0.03 -0.01 0.01 3 1 -0.15 0.11 -0.20 -0.14 0.14 -0.21 0.00 -0.02 0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 5 1 -0.03 -0.05 0.03 -0.08 -0.06 0.05 0.04 -0.01 -0.02 6 1 0.01 0.01 -0.02 0.02 0.01 -0.06 -0.01 0.01 0.02 7 6 0.01 -0.02 -0.04 0.02 -0.03 -0.04 -0.01 0.01 0.00 8 1 -0.02 -0.13 -0.05 -0.02 -0.15 -0.05 -0.02 0.01 0.00 9 1 0.05 -0.01 0.05 0.07 -0.02 0.06 -0.03 0.02 0.00 10 6 0.00 0.03 0.02 0.00 0.02 0.00 0.01 -0.01 0.01 11 1 0.02 0.01 0.00 0.03 0.02 0.03 0.02 -0.02 -0.02 12 1 -0.04 0.06 0.02 -0.07 0.00 0.01 0.05 0.01 0.01 13 6 -0.03 -0.02 0.01 -0.03 -0.02 0.02 0.00 0.00 -0.01 14 1 -0.11 -0.06 -0.13 -0.08 -0.04 -0.09 0.00 0.01 0.01 15 1 0.01 0.11 0.00 0.01 0.08 0.01 -0.02 0.00 0.00 16 6 0.02 -0.05 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 17 1 0.06 -0.08 0.14 0.03 -0.06 0.09 -0.01 0.01 -0.01 18 1 -0.03 0.08 -0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 19 6 0.01 0.03 -0.03 0.00 0.02 -0.02 0.01 -0.01 0.00 20 1 0.07 -0.02 -0.07 0.06 -0.03 -0.07 -0.03 0.00 0.03 21 1 0.04 0.07 0.04 0.03 0.05 0.04 0.01 0.00 -0.04 22 6 0.00 0.06 -0.02 0.01 0.05 -0.02 -0.02 0.00 0.00 23 1 0.08 0.06 -0.09 0.04 0.06 -0.05 0.01 -0.02 -0.03 24 1 0.04 0.06 0.07 0.03 0.06 0.02 0.00 -0.01 0.06 25 6 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.01 26 1 -0.07 0.02 0.04 -0.11 0.03 0.06 0.01 0.00 -0.01 27 1 0.01 0.00 -0.02 0.02 0.00 -0.07 0.01 -0.02 -0.03 28 6 -0.01 -0.06 0.04 -0.02 -0.06 0.03 0.01 0.01 0.00 29 1 -0.07 -0.21 -0.18 -0.06 -0.18 -0.15 -0.01 0.04 0.02 30 1 0.11 0.15 -0.03 0.06 0.13 -0.02 0.00 0.01 0.00 31 6 -0.01 0.04 0.01 0.00 0.03 -0.01 -0.01 -0.02 0.00 32 6 0.01 -0.06 -0.01 0.00 0.05 0.00 -0.01 0.08 -0.01 33 6 0.00 0.04 -0.02 0.00 -0.07 -0.01 -0.01 0.07 0.00 34 6 0.02 -0.05 -0.01 -0.02 0.07 -0.01 0.02 -0.07 0.02 35 1 -0.03 0.30 -0.02 0.07 -0.43 0.02 0.06 -0.52 0.00 36 6 -0.02 0.05 -0.02 0.02 -0.05 -0.01 0.02 -0.07 -0.01 37 1 0.06 -0.40 0.01 -0.06 0.32 -0.03 0.05 -0.45 0.04 38 6 0.01 -0.04 0.02 0.01 -0.04 0.00 -0.01 0.02 0.00 39 1 -0.11 0.43 -0.04 0.11 -0.33 0.01 -0.14 0.46 -0.01 40 1 0.08 -0.27 0.01 -0.10 0.41 -0.05 -0.15 0.46 -0.07 40 50 51 A A A Frequencies -- 974.0159 1060.5563 1170.0279 Red. masses -- 1.3634 2.6869 1.3712 Frc consts -- 0.7621 1.7806 1.1060 %ModelSys -- 99.5046 91.8918 98.5451 %RealSys -- 0.4954 8.1082 1.4549 IR Inten -- 0.0260 1.4967 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.02 2 1 -0.01 0.01 0.00 0.07 0.02 0.00 0.03 -0.04 0.02 3 1 0.01 0.01 0.00 0.01 0.05 -0.04 -0.02 -0.02 0.02 4 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.01 5 1 -0.01 0.00 0.01 0.07 -0.04 -0.03 0.02 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 0.03 0.01 7 6 0.01 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.07 0.03 0.03 0.00 0.00 9 1 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 0.03 0.04 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 -0.03 -0.05 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.00 0.00 0.00 15 1 0.01 0.01 0.01 0.02 0.04 0.01 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.03 0.05 -0.02 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 -0.02 -0.04 0.01 0.00 -0.01 0.00 22 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.01 -0.02 -0.03 0.02 0.00 0.01 0.01 24 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.01 0.00 25 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.01 -0.01 26 1 0.02 0.00 -0.01 0.02 0.08 -0.02 0.01 0.01 -0.01 27 1 0.00 0.00 0.02 0.00 0.08 0.01 0.00 -0.03 0.02 28 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00 0.02 29 1 -0.01 0.00 0.00 0.04 -0.06 -0.04 -0.03 0.01 0.02 30 1 0.01 0.01 0.00 0.07 -0.02 -0.01 0.01 0.05 0.01 31 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 32 6 0.02 -0.09 0.00 0.04 -0.01 -0.19 -0.08 -0.02 0.02 33 6 -0.02 0.09 -0.01 0.01 0.00 0.19 0.08 0.02 0.02 34 6 -0.02 0.08 0.00 0.00 0.02 0.19 0.08 0.02 0.02 35 1 -0.07 0.48 -0.02 -0.25 0.01 -0.38 -0.43 -0.09 -0.21 36 6 0.02 -0.09 0.01 0.03 0.00 -0.19 -0.08 -0.02 0.02 37 1 0.08 -0.49 0.02 -0.28 0.04 0.32 0.46 0.08 -0.15 38 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 39 1 0.12 -0.44 0.03 -0.24 -0.11 0.32 0.46 0.10 -0.15 40 1 -0.14 0.49 -0.04 -0.21 -0.15 -0.37 -0.42 -0.13 -0.21 53 54 65 A A A Frequencies -- 1237.9576 1245.8430 1382.6152 Red. masses -- 1.2316 1.7658 1.2489 Frc consts -- 1.1121 1.6148 1.4066 %ModelSys -- 90.2186 52.3621 83.1773 %RealSys -- 9.7814 47.6379 16.8227 IR Inten -- 0.1163 1.0287 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 -0.01 2 1 -0.04 -0.06 0.02 -0.27 -0.26 0.08 -0.12 -0.09 0.02 3 1 0.09 0.12 -0.04 -0.12 -0.05 -0.04 0.12 0.14 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.04 -0.07 -0.01 -0.03 0.08 -0.01 0.05 -0.02 -0.01 6 1 -0.02 0.04 0.00 0.04 -0.13 -0.01 0.00 0.04 -0.05 7 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.00 9 1 -0.01 0.01 0.01 -0.03 0.00 -0.02 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 13 6 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 -0.01 0.00 0.00 -0.01 0.01 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 21 1 0.01 0.02 0.00 0.01 0.03 0.00 -0.01 -0.02 0.01 22 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.02 0.00 0.04 0.02 -0.03 24 1 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.03 25 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 26 1 -0.03 -0.07 0.03 0.01 -0.05 -0.02 -0.05 -0.04 0.02 27 1 0.00 0.03 -0.01 0.00 0.13 -0.04 -0.01 0.06 0.05 28 6 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.02 -0.01 0.02 29 1 -0.16 0.10 0.03 0.00 -0.07 -0.04 -0.20 0.11 0.01 30 1 0.07 -0.07 -0.02 -0.44 0.23 0.07 0.17 -0.04 -0.01 31 6 0.04 0.01 0.01 0.16 0.00 -0.03 -0.01 0.00 -0.09 32 6 0.06 0.02 0.02 -0.02 0.00 0.06 -0.03 -0.01 -0.02 33 6 0.06 0.01 -0.02 -0.03 0.00 -0.02 0.01 0.00 -0.01 34 6 -0.06 -0.01 0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.03 35 1 0.38 0.07 0.23 -0.27 -0.03 -0.11 0.34 0.07 0.24 36 6 -0.06 -0.01 -0.02 -0.01 0.00 0.06 0.05 0.02 0.03 37 1 0.43 0.06 -0.19 -0.31 -0.06 0.12 -0.41 -0.06 0.18 38 6 -0.03 -0.01 -0.01 0.16 0.06 -0.02 0.00 0.01 0.06 39 1 -0.44 -0.10 0.19 -0.32 -0.07 0.13 0.43 0.11 -0.20 40 1 -0.38 -0.12 -0.24 -0.31 -0.11 -0.16 -0.35 -0.12 -0.25 87 90 111 A A A Frequencies -- 1663.4285 1717.0543 3182.3831 Red. masses -- 5.8710 5.1623 1.0877 Frc consts -- 9.5713 8.9674 6.4901 %ModelSys -- 70.9507 72.4910 99.9995 %RealSys -- 29.0493 27.5090 0.0005 IR Inten -- 0.0585 0.1809 16.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 0.09 0.09 -0.02 0.00 0.00 0.00 2 1 0.28 0.25 -0.04 -0.17 -0.15 0.08 0.00 0.00 0.00 3 1 -0.02 0.04 -0.03 -0.10 -0.14 -0.01 0.00 0.00 0.00 4 6 -0.01 0.06 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 5 1 0.02 -0.10 0.00 -0.01 0.11 0.00 0.00 0.00 0.00 6 1 0.04 -0.08 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.00 0.05 -0.03 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 11 1 -0.05 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 12 1 -0.03 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 13 6 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.04 -0.03 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 15 1 0.06 -0.03 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 16 6 0.04 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 17 1 -0.06 -0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 18 1 -0.08 -0.05 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 19 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 20 1 0.05 0.08 0.00 0.03 0.07 0.01 0.00 0.00 0.00 21 1 0.02 0.06 0.00 0.02 0.06 0.01 0.00 0.00 0.00 22 6 0.00 0.02 0.00 0.01 0.05 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 -0.02 -0.03 -0.14 0.02 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.12 -0.01 0.00 0.00 0.00 27 1 0.00 -0.02 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 28 6 0.01 -0.02 -0.04 -0.10 0.05 0.01 0.00 0.00 0.00 29 1 0.08 0.00 0.02 0.12 -0.07 0.02 0.00 0.00 0.00 30 1 -0.24 0.06 -0.01 0.18 -0.07 -0.06 0.00 0.00 0.00 31 6 0.01 0.02 0.34 0.22 0.01 -0.01 0.00 0.00 0.00 32 6 -0.12 -0.03 -0.22 -0.22 -0.04 -0.07 0.02 0.00 -0.04 33 6 0.05 0.00 -0.17 -0.24 -0.03 0.06 0.02 0.00 0.04 34 6 -0.07 -0.01 0.19 0.24 0.06 -0.07 0.02 0.01 0.04 35 1 0.32 0.04 0.06 0.20 0.02 0.22 -0.30 -0.03 0.46 36 6 0.10 0.04 0.21 0.21 0.06 0.07 0.02 0.00 -0.03 37 1 -0.19 -0.03 -0.08 0.26 0.01 -0.17 -0.19 -0.06 -0.43 38 6 0.03 -0.01 -0.35 -0.21 -0.09 0.02 0.00 0.00 0.00 39 1 0.22 0.07 0.07 -0.26 -0.08 0.18 -0.20 -0.08 -0.46 40 1 -0.26 -0.08 -0.03 -0.20 -0.09 -0.22 -0.25 -0.04 0.38 112 113 114 A A A Frequencies -- 3183.6449 3199.7525 3201.5732 Red. masses -- 1.0880 1.0954 1.0957 Frc consts -- 6.4971 6.6079 6.6172 %ModelSys -- 99.9953 99.9935 99.9992 %RealSys -- 0.0047 0.0065 0.0008 IR Inten -- 0.1514 51.4042 0.1518 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.00 -0.03 -0.03 0.00 0.04 -0.02 0.00 0.03 33 6 -0.02 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 -0.04 34 6 0.01 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.04 35 1 -0.27 -0.02 0.40 0.28 0.02 -0.41 0.26 0.02 -0.38 36 6 -0.02 0.00 0.04 -0.03 0.00 0.04 0.03 0.00 -0.04 37 1 0.22 0.07 0.49 -0.19 -0.06 -0.42 0.21 0.06 0.46 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.17 -0.07 -0.40 -0.22 -0.09 -0.49 -0.20 -0.08 -0.45 40 1 0.28 0.04 -0.43 0.27 0.04 -0.41 -0.29 -0.05 0.44 1 2 3 A A A Frequencies -- 48.5702 83.2572 92.9793 Red. masses -- 2.8235 2.6580 2.5713 Frc consts -- 0.0039 0.0109 0.0131 %ModelSys -- 23.2596 24.0562 9.3593 %RealSys -- 76.7404 75.9438 90.6407 IR Inten -- 0.0528 0.0264 0.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.04 -0.04 -0.12 0.04 -0.05 -0.03 2 1 -0.01 0.04 0.02 0.14 -0.14 -0.14 0.09 -0.16 -0.03 3 1 -0.01 -0.02 0.04 0.00 0.00 -0.25 0.01 -0.02 -0.12 4 6 0.02 -0.02 -0.03 -0.02 0.02 -0.01 0.06 0.01 0.11 5 1 0.01 -0.05 -0.03 -0.05 0.10 -0.01 0.15 0.10 0.09 6 1 0.02 -0.02 -0.05 -0.02 0.04 -0.01 0.04 0.03 0.22 7 6 0.03 0.00 -0.06 -0.03 -0.07 0.12 -0.03 -0.07 0.13 8 1 -0.02 -0.01 -0.06 -0.09 -0.23 0.11 -0.19 -0.22 0.13 9 1 0.06 0.00 -0.03 -0.01 -0.02 0.28 0.01 -0.03 0.33 10 6 0.04 0.05 -0.12 -0.01 0.01 0.03 0.03 -0.01 -0.09 11 1 0.03 -0.01 -0.26 -0.04 -0.04 -0.11 -0.05 -0.04 -0.25 12 1 0.08 0.20 -0.13 0.06 0.14 0.02 0.18 0.10 -0.10 13 6 0.03 -0.01 0.04 -0.03 -0.05 0.13 0.00 -0.03 -0.09 14 1 -0.02 0.04 0.09 0.01 0.00 0.27 -0.01 -0.02 -0.08 15 1 0.09 -0.11 0.04 -0.12 -0.18 0.14 0.00 -0.03 -0.09 16 6 0.01 -0.04 0.12 0.00 0.02 0.00 0.01 -0.07 -0.09 17 1 -0.01 -0.07 0.21 0.02 0.03 -0.02 -0.01 -0.06 -0.15 18 1 -0.06 0.03 0.12 0.09 0.04 -0.01 0.00 -0.15 -0.08 19 6 0.09 -0.12 0.11 -0.10 0.06 -0.09 0.04 -0.05 0.01 20 1 0.23 -0.25 0.01 -0.24 0.10 -0.01 0.16 -0.10 -0.06 21 1 0.13 -0.13 0.31 -0.13 0.08 -0.25 0.09 0.00 0.16 22 6 -0.05 0.00 -0.01 0.01 0.00 -0.04 -0.14 -0.01 0.00 23 1 -0.10 0.14 0.07 0.05 -0.06 -0.10 -0.26 0.04 0.11 24 1 -0.10 -0.02 -0.12 0.04 0.01 0.03 -0.21 -0.02 -0.16 25 6 -0.08 -0.04 -0.09 0.00 0.03 -0.01 -0.06 -0.02 0.05 26 1 -0.20 -0.06 -0.07 -0.02 0.06 -0.02 -0.03 0.01 0.04 27 1 -0.07 -0.07 -0.20 0.00 0.02 -0.03 -0.06 -0.08 0.08 28 6 -0.01 -0.02 -0.06 0.01 0.01 0.04 0.00 0.01 0.05 29 1 0.00 -0.03 -0.08 0.02 0.04 0.08 0.05 0.00 0.08 30 1 0.04 -0.03 -0.07 0.01 -0.04 0.05 -0.02 -0.03 0.07 31 6 -0.01 0.04 -0.01 0.02 0.02 0.03 0.00 0.07 0.01 32 6 -0.05 0.14 0.00 0.03 0.13 0.01 0.03 0.03 0.00 33 6 0.03 -0.07 0.02 0.00 -0.10 0.02 -0.03 0.12 -0.01 34 6 -0.05 0.14 0.02 0.04 0.11 -0.03 0.04 0.00 -0.02 35 1 -0.08 0.23 -0.01 0.04 0.23 0.03 0.05 0.00 0.02 36 6 0.03 -0.07 0.04 0.01 -0.12 -0.02 -0.02 0.09 -0.03 37 1 0.06 -0.15 0.01 -0.01 -0.19 0.04 -0.05 0.17 0.00 38 6 -0.01 0.02 0.03 0.03 -0.02 -0.05 0.02 0.01 -0.03 39 1 -0.08 0.22 0.02 0.06 0.19 -0.05 0.07 -0.05 -0.02 40 1 0.06 -0.16 0.05 0.00 -0.21 -0.04 -0.04 0.12 -0.04 4 5 6 A A A Frequencies -- 128.9490 136.8432 150.0812 Red. masses -- 3.7570 2.5093 2.7552 Frc consts -- 0.0368 0.0277 0.0366 %ModelSys -- 15.4439 13.7179 9.2759 %RealSys -- 84.5561 86.2821 90.7241 IR Inten -- 0.0065 0.0102 0.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.09 0.03 -0.03 -0.01 -0.03 0.00 0.04 2 1 -0.01 -0.09 -0.10 0.05 -0.05 -0.01 -0.06 -0.01 0.05 3 1 -0.11 0.05 -0.18 0.03 0.01 -0.05 -0.01 0.02 0.06 4 6 -0.01 0.09 0.05 -0.03 -0.01 0.03 -0.02 0.02 0.07 5 1 -0.02 0.19 0.04 -0.04 0.01 0.03 0.04 0.03 0.06 6 1 0.01 0.03 0.07 -0.04 0.03 0.02 -0.03 0.02 0.12 7 6 0.05 0.08 0.14 -0.07 -0.05 0.05 -0.05 0.01 0.04 8 1 0.04 0.01 0.14 -0.01 -0.01 0.05 -0.21 -0.10 0.04 9 1 0.06 0.09 0.19 -0.12 -0.04 0.01 0.04 0.02 0.19 10 6 0.06 0.10 0.12 -0.09 -0.10 0.12 0.02 0.11 -0.19 11 1 0.04 0.14 0.18 -0.10 0.01 0.34 -0.02 0.03 -0.41 12 1 0.09 -0.01 0.12 -0.14 -0.35 0.14 0.17 0.32 -0.20 13 6 0.05 0.14 -0.05 -0.01 0.05 -0.13 -0.02 0.04 -0.05 14 1 0.01 0.10 -0.18 -0.01 -0.07 -0.38 -0.04 0.10 0.02 15 1 0.04 0.29 -0.05 0.07 0.31 -0.15 0.01 -0.05 -0.05 16 6 0.05 -0.03 -0.06 -0.05 0.02 -0.02 -0.03 0.06 0.00 17 1 -0.05 -0.05 -0.14 -0.04 0.02 -0.03 -0.01 0.06 0.02 18 1 0.08 -0.11 -0.06 -0.12 -0.03 -0.01 -0.08 0.06 0.00 19 6 0.16 -0.08 0.00 0.03 0.02 0.09 -0.01 0.07 0.04 20 1 0.25 -0.09 -0.05 0.14 0.00 0.03 -0.02 0.13 0.06 21 1 0.16 -0.12 0.10 0.05 0.00 0.20 -0.03 0.05 0.00 22 6 0.12 -0.07 0.00 -0.04 0.05 0.06 0.04 0.01 0.10 23 1 0.16 -0.04 -0.03 -0.09 0.08 0.11 0.02 -0.05 0.09 24 1 0.12 -0.12 0.03 -0.06 0.05 -0.01 0.04 0.03 0.09 25 6 0.01 -0.03 -0.01 0.01 0.01 0.03 0.11 0.01 0.13 26 1 -0.03 -0.02 -0.01 0.05 -0.03 0.03 0.27 -0.05 0.11 27 1 0.02 0.03 -0.06 0.01 0.00 0.07 0.09 0.05 0.29 28 6 -0.06 -0.09 0.05 0.03 0.06 -0.07 0.00 0.02 -0.06 29 1 -0.07 -0.04 0.11 0.02 0.00 -0.15 -0.04 -0.03 -0.15 30 1 -0.08 -0.14 0.06 0.05 0.15 -0.09 -0.01 0.18 -0.08 31 6 -0.06 -0.11 0.02 0.03 0.04 -0.05 0.00 -0.08 -0.05 32 6 -0.04 -0.01 0.00 0.00 0.09 -0.04 -0.02 -0.06 -0.04 33 6 -0.08 -0.12 0.00 0.06 -0.06 -0.03 0.03 -0.11 -0.03 34 6 -0.05 0.06 -0.05 0.01 0.05 -0.02 -0.04 -0.02 -0.01 35 1 -0.02 0.01 0.01 -0.02 0.16 -0.05 -0.04 -0.06 -0.05 36 6 -0.10 -0.02 -0.05 0.07 -0.10 -0.01 0.03 -0.09 0.00 37 1 -0.10 -0.18 0.01 0.08 -0.11 -0.03 0.06 -0.13 -0.04 38 6 -0.09 0.06 -0.07 0.04 -0.04 -0.01 -0.02 -0.02 0.01 39 1 -0.04 0.12 -0.06 -0.01 0.10 -0.02 -0.07 0.01 0.00 40 1 -0.12 -0.02 -0.06 0.10 -0.17 0.00 0.05 -0.11 0.01 7 8 9 A A A Frequencies -- 183.5744 220.2545 256.8743 Red. masses -- 3.0264 2.3376 3.4054 Frc consts -- 0.0601 0.0668 0.1324 %ModelSys -- 12.9520 4.8789 16.1773 %RealSys -- 87.0480 95.1211 83.8227 IR Inten -- 0.0256 0.0548 0.0088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.05 -0.01 -0.04 0.04 0.01 2 1 -0.05 0.01 0.05 0.04 -0.13 -0.01 -0.04 0.13 0.01 3 1 -0.02 -0.03 0.08 -0.03 -0.06 -0.06 -0.05 0.00 0.05 4 6 0.11 0.00 0.03 0.10 -0.01 0.09 -0.12 -0.04 -0.12 5 1 0.16 -0.01 0.02 0.26 0.04 0.05 -0.28 -0.09 -0.09 6 1 0.12 -0.05 0.08 0.08 0.00 0.26 -0.12 0.01 -0.27 7 6 0.12 0.05 -0.05 -0.02 -0.04 -0.02 -0.11 -0.15 0.05 8 1 0.19 0.18 -0.04 -0.07 -0.01 -0.01 -0.15 -0.33 0.04 9 1 0.07 0.03 -0.19 -0.03 -0.04 -0.02 -0.10 -0.10 0.22 10 6 0.08 -0.04 0.06 -0.01 -0.08 -0.07 -0.08 -0.09 -0.01 11 1 0.13 -0.03 0.12 -0.01 -0.04 0.00 -0.14 -0.07 -0.05 12 1 0.03 -0.10 0.07 0.00 -0.14 -0.06 -0.06 -0.03 -0.02 13 6 0.01 -0.09 0.05 0.00 -0.04 -0.11 0.04 -0.06 0.04 14 1 0.02 -0.07 0.10 -0.02 -0.08 -0.21 0.09 -0.07 0.08 15 1 -0.06 -0.12 0.05 0.13 0.03 -0.12 0.01 -0.11 0.04 16 6 0.04 -0.12 -0.08 -0.07 0.05 0.11 0.07 -0.02 -0.02 17 1 0.06 -0.06 -0.26 0.02 0.02 0.31 0.06 -0.02 -0.01 18 1 0.14 -0.26 -0.07 -0.22 0.22 0.11 0.10 -0.01 -0.02 19 6 -0.09 0.03 0.00 -0.07 0.01 0.03 0.10 -0.04 -0.03 20 1 -0.19 0.11 0.07 -0.17 0.08 0.11 0.11 -0.03 -0.03 21 1 -0.09 0.11 -0.15 -0.13 -0.06 -0.13 0.10 -0.06 -0.02 22 6 -0.06 -0.06 0.11 0.15 -0.03 0.04 0.11 -0.05 -0.01 23 1 -0.05 -0.14 0.08 0.31 -0.08 -0.11 0.08 -0.08 0.01 24 1 -0.03 -0.03 0.14 0.23 -0.01 0.23 0.09 -0.04 -0.05 25 6 -0.01 -0.06 0.14 0.01 -0.02 -0.04 0.14 -0.02 0.06 26 1 0.13 -0.11 0.12 -0.10 -0.03 -0.02 0.28 -0.04 0.04 27 1 -0.02 -0.05 0.26 0.02 0.04 -0.16 0.13 0.04 0.20 28 6 -0.03 -0.01 -0.06 -0.01 -0.04 0.02 0.03 -0.02 -0.04 29 1 -0.02 -0.09 -0.15 0.00 -0.01 0.07 0.01 -0.04 -0.08 30 1 -0.04 0.13 -0.08 -0.01 -0.10 0.03 0.02 0.06 -0.05 31 6 -0.03 0.01 -0.07 -0.01 -0.01 0.01 0.01 -0.01 -0.02 32 6 -0.06 0.09 -0.06 -0.01 0.05 0.00 -0.04 0.05 0.00 33 6 0.00 0.00 -0.05 -0.03 0.03 0.00 0.01 0.09 -0.02 34 6 -0.07 0.12 -0.03 -0.01 0.07 -0.02 -0.06 0.13 0.04 35 1 -0.08 0.12 -0.07 0.00 0.06 0.01 -0.07 0.02 -0.03 36 6 0.00 0.03 -0.02 -0.04 0.07 -0.02 -0.01 0.13 0.03 37 1 0.03 -0.05 -0.06 -0.04 0.03 0.00 0.02 0.13 -0.03 38 6 -0.04 0.07 -0.02 -0.02 0.05 -0.02 -0.05 0.09 0.05 39 1 -0.11 0.18 -0.03 -0.01 0.09 -0.02 -0.09 0.17 0.04 40 1 0.02 0.00 -0.01 -0.05 0.10 -0.03 0.01 0.17 0.05 10 11 12 A A A Frequencies -- 274.3155 295.5075 306.9630 Red. masses -- 2.9285 2.4611 3.1689 Frc consts -- 0.1298 0.1266 0.1759 %ModelSys -- 6.2007 2.0697 10.5871 %RealSys -- 93.7993 97.9303 89.4129 IR Inten -- 0.0614 0.0935 0.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 0.00 -0.10 0.02 0.00 0.07 -0.03 2 1 -0.06 0.06 0.02 0.00 -0.15 0.03 0.02 0.10 -0.04 3 1 0.00 0.13 0.02 -0.03 -0.12 0.00 -0.03 0.02 -0.02 4 6 0.06 0.13 0.09 0.04 -0.09 0.06 0.03 0.02 -0.09 5 1 0.26 0.17 0.05 0.13 -0.09 0.05 -0.07 0.03 -0.07 6 1 0.02 0.17 0.31 0.04 -0.12 0.13 0.04 0.02 -0.16 7 6 -0.09 0.06 -0.05 0.03 -0.01 -0.06 0.05 -0.07 0.06 8 1 -0.09 0.17 -0.04 0.08 0.13 -0.05 0.03 -0.22 0.06 9 1 -0.20 0.08 -0.14 0.05 -0.06 -0.18 0.05 -0.02 0.21 10 6 -0.07 -0.16 -0.04 -0.03 0.06 0.05 0.05 -0.04 0.02 11 1 -0.03 -0.15 0.02 -0.04 0.08 0.08 -0.03 0.02 0.05 12 1 -0.10 -0.17 -0.04 -0.09 0.02 0.06 0.08 -0.09 0.02 13 6 0.04 -0.15 0.04 -0.02 0.09 0.03 0.12 0.03 -0.07 14 1 0.11 -0.15 0.11 -0.02 0.09 0.01 0.14 -0.04 -0.20 15 1 0.03 -0.24 0.05 0.00 0.11 0.03 0.22 0.14 -0.08 16 6 0.07 0.01 0.03 -0.05 0.09 0.06 0.06 0.09 0.08 17 1 0.13 0.00 0.12 -0.08 0.02 0.23 0.16 0.10 0.20 18 1 0.06 0.09 0.03 -0.07 0.26 0.06 -0.02 0.23 0.08 19 6 0.08 -0.01 -0.02 0.01 -0.05 -0.10 -0.09 0.11 -0.03 20 1 0.13 -0.09 -0.07 0.06 -0.12 -0.15 -0.19 0.09 0.01 21 1 0.11 0.01 0.09 0.01 -0.10 0.02 -0.06 0.20 -0.10 22 6 -0.04 0.06 -0.08 -0.09 -0.03 -0.13 -0.18 0.05 0.01 23 1 -0.15 0.10 0.02 -0.28 -0.06 0.01 -0.27 0.04 0.07 24 1 -0.10 0.03 -0.21 -0.14 0.01 -0.30 -0.22 0.07 -0.09 25 6 0.05 0.08 0.01 0.12 -0.02 0.07 -0.04 -0.08 -0.04 26 1 0.14 0.12 -0.01 0.35 0.03 0.02 -0.04 -0.08 -0.04 27 1 0.03 0.09 0.12 0.09 -0.05 0.33 -0.05 -0.17 0.00 28 6 -0.02 0.04 0.04 0.03 -0.05 0.05 0.01 -0.09 -0.04 29 1 -0.06 0.09 0.07 0.07 -0.02 0.11 -0.01 -0.11 -0.07 30 1 -0.05 0.03 0.05 -0.04 -0.07 0.07 0.05 -0.09 -0.05 31 6 -0.02 -0.05 0.01 0.01 -0.01 -0.01 0.01 -0.12 0.01 32 6 0.01 -0.05 0.00 0.00 0.04 -0.01 0.01 -0.10 0.02 33 6 -0.02 -0.11 0.01 -0.01 0.02 -0.03 0.02 -0.07 0.02 34 6 0.00 0.00 -0.03 -0.02 0.06 -0.01 -0.02 0.04 0.03 35 1 0.03 -0.05 0.01 -0.01 0.05 -0.02 0.01 -0.16 0.02 36 6 -0.02 -0.03 -0.02 -0.01 0.01 -0.02 0.00 0.05 0.03 37 1 -0.02 -0.16 0.02 -0.02 0.02 -0.02 0.05 -0.11 0.02 38 6 -0.02 0.05 -0.04 -0.02 0.00 -0.01 -0.03 0.11 0.02 39 1 0.00 0.02 -0.03 -0.02 0.09 -0.02 -0.04 0.07 0.03 40 1 -0.04 -0.04 -0.03 0.00 0.00 -0.01 -0.01 0.07 0.03 13 14 15 A A A Frequencies -- 343.0514 353.6444 383.9796 Red. masses -- 2.7683 2.5614 2.8417 Frc consts -- 0.1919 0.1887 0.2469 %ModelSys -- 6.9797 6.2715 8.4297 %RealSys -- 93.0203 93.7285 91.5703 IR Inten -- 0.2975 0.1924 0.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 -0.04 0.10 0.08 0.01 -0.03 -0.10 2 1 -0.20 0.12 0.16 -0.18 0.26 0.11 0.17 -0.18 -0.13 3 1 0.09 0.02 0.28 0.10 0.11 0.26 -0.06 0.06 -0.31 4 6 -0.06 -0.03 0.06 -0.05 0.04 -0.05 -0.07 0.07 0.05 5 1 -0.03 -0.10 0.06 -0.23 -0.01 -0.01 0.01 0.14 0.04 6 1 -0.07 0.00 0.07 -0.03 0.02 -0.22 -0.08 0.09 0.12 7 6 -0.09 -0.01 -0.03 0.06 0.04 0.10 -0.07 0.10 -0.03 8 1 -0.10 0.06 -0.03 0.04 -0.08 0.09 -0.07 0.19 -0.02 9 1 -0.08 -0.04 -0.08 0.07 0.06 0.18 -0.10 0.08 -0.12 10 6 -0.07 0.00 -0.02 0.10 -0.03 0.00 -0.03 -0.01 -0.04 11 1 -0.09 0.02 -0.01 0.10 -0.03 0.00 -0.02 0.01 0.02 12 1 -0.09 0.03 -0.03 0.16 -0.06 0.00 -0.06 -0.02 -0.04 13 6 0.07 0.05 0.04 0.05 -0.05 -0.08 0.12 0.04 0.00 14 1 0.13 0.04 0.07 0.00 -0.07 -0.20 0.14 0.01 -0.04 15 1 0.05 0.00 0.05 0.15 0.05 -0.10 0.17 0.04 0.00 16 6 0.10 0.07 -0.02 -0.02 -0.03 0.09 0.12 0.04 0.05 17 1 0.11 0.09 -0.09 0.03 -0.08 0.31 0.14 0.01 0.17 18 1 0.16 0.02 -0.02 -0.14 0.18 0.09 0.10 0.17 0.05 19 6 0.05 0.08 -0.01 -0.05 -0.08 -0.06 0.03 -0.02 -0.10 20 1 -0.01 0.12 0.03 -0.12 -0.08 -0.03 -0.10 0.03 -0.03 21 1 0.06 0.14 -0.07 -0.08 -0.11 -0.13 0.02 0.02 -0.22 22 6 -0.01 -0.02 0.09 0.01 -0.07 -0.07 -0.01 -0.12 0.03 23 1 0.03 -0.01 0.06 0.01 -0.12 -0.09 0.02 -0.18 -0.01 24 1 -0.03 -0.05 0.08 0.03 -0.06 -0.02 -0.01 -0.12 0.04 25 6 -0.08 -0.08 -0.01 -0.01 0.04 0.07 -0.05 -0.10 0.06 26 1 -0.25 -0.03 0.02 0.08 0.08 0.05 0.01 -0.15 0.06 27 1 -0.06 -0.12 -0.17 -0.02 0.06 0.15 -0.06 -0.10 0.09 28 6 0.01 -0.12 0.13 -0.04 0.04 0.07 -0.02 -0.01 -0.10 29 1 0.16 -0.05 0.34 0.03 0.07 0.16 -0.04 -0.15 -0.30 30 1 -0.10 -0.35 0.20 -0.12 -0.01 0.11 0.09 0.18 -0.17 31 6 0.03 0.01 -0.05 -0.03 0.09 -0.03 -0.02 0.08 0.02 32 6 0.02 0.05 -0.07 -0.01 0.05 -0.05 -0.03 0.06 0.04 33 6 0.01 0.01 -0.08 -0.01 0.03 -0.04 -0.02 0.07 0.04 34 6 0.01 0.02 -0.07 0.00 -0.05 -0.04 0.01 -0.07 0.05 35 1 0.01 0.09 -0.08 -0.01 0.08 -0.04 -0.03 0.08 0.04 36 6 0.03 -0.02 -0.07 0.02 -0.07 -0.03 -0.01 -0.03 0.05 37 1 0.00 0.00 -0.07 -0.01 0.04 -0.04 -0.02 0.13 0.03 38 6 0.02 -0.04 -0.05 0.03 -0.06 -0.02 0.02 -0.09 0.04 39 1 0.00 0.05 -0.07 -0.01 -0.06 -0.03 0.03 -0.12 0.05 40 1 0.05 -0.04 -0.07 0.03 -0.11 -0.03 -0.01 -0.03 0.05 17 18 19 A A A Frequencies -- 418.4569 461.0704 472.1928 Red. masses -- 3.6646 3.1529 2.5736 Frc consts -- 0.3781 0.3949 0.3381 %ModelSys -- 17.8124 17.4924 38.3050 %RealSys -- 82.1876 82.5076 61.6950 IR Inten -- 0.0198 0.0497 0.2010 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.01 0.06 0.02 -0.04 0.04 -0.04 -0.06 2 1 0.09 0.12 0.02 0.15 0.01 -0.07 0.27 -0.20 -0.11 3 1 0.14 0.01 0.08 0.04 0.05 -0.10 -0.11 -0.03 -0.31 4 6 0.16 0.02 -0.06 0.05 0.06 -0.05 -0.03 0.00 0.01 5 1 0.25 0.00 -0.08 -0.03 0.07 -0.04 -0.04 0.02 0.01 6 1 0.13 0.10 0.05 0.06 0.06 -0.13 -0.04 0.03 -0.02 7 6 -0.03 -0.13 -0.04 0.07 0.03 0.04 -0.03 0.02 -0.02 8 1 -0.04 -0.24 -0.05 0.09 -0.01 0.03 -0.03 0.04 -0.02 9 1 -0.04 -0.08 0.11 0.03 0.06 0.06 -0.03 0.01 -0.05 10 6 -0.08 0.03 0.03 0.05 -0.05 0.02 -0.02 0.02 -0.02 11 1 -0.11 0.05 0.03 0.10 -0.10 -0.01 -0.03 0.03 0.00 12 1 -0.12 0.03 0.03 0.08 -0.06 0.02 -0.04 0.02 -0.02 13 6 -0.03 0.09 0.05 -0.11 -0.11 -0.01 0.04 0.03 0.00 14 1 0.00 0.08 0.07 0.00 -0.07 0.21 -0.01 0.02 -0.10 15 1 -0.05 0.07 0.05 -0.22 -0.24 0.00 0.10 0.09 0.00 16 6 -0.02 0.06 -0.01 -0.09 0.19 -0.08 0.04 -0.09 0.04 17 1 -0.09 0.01 0.06 -0.03 0.17 0.09 0.02 -0.08 -0.03 18 1 0.01 0.13 -0.01 -0.16 0.29 -0.09 0.06 -0.14 0.04 19 6 0.06 -0.06 -0.09 0.10 0.07 -0.02 -0.05 -0.03 0.02 20 1 0.08 -0.05 -0.09 0.28 0.06 -0.10 -0.12 -0.03 0.05 21 1 0.05 -0.11 -0.05 0.12 -0.01 0.21 -0.05 0.01 -0.08 22 6 0.02 -0.11 0.01 0.01 0.01 0.05 -0.01 0.01 -0.03 23 1 0.13 -0.14 -0.08 -0.02 0.03 0.09 0.01 0.00 -0.05 24 1 0.04 -0.21 0.12 -0.02 0.01 -0.02 0.01 -0.01 0.02 25 6 -0.18 0.04 0.10 0.01 -0.06 0.00 -0.02 0.07 0.02 26 1 -0.18 0.04 0.11 0.03 -0.07 0.00 -0.02 0.12 0.02 27 1 -0.18 0.12 0.04 0.01 -0.03 0.04 -0.02 0.09 0.03 28 6 -0.14 0.08 0.02 -0.06 -0.12 0.01 -0.03 0.02 0.09 29 1 -0.16 0.04 -0.06 0.01 -0.08 0.13 0.07 0.13 0.30 30 1 -0.15 0.18 0.00 -0.13 -0.21 0.05 -0.19 -0.16 0.17 31 6 -0.06 -0.02 -0.04 -0.05 0.00 -0.06 0.01 -0.01 -0.11 32 6 0.01 -0.13 -0.06 -0.07 0.10 -0.06 -0.03 0.03 -0.11 33 6 0.03 0.02 0.00 0.00 0.00 -0.02 0.08 -0.11 -0.08 34 6 -0.01 0.05 -0.02 -0.03 -0.09 0.04 -0.02 -0.07 0.08 35 1 0.04 -0.24 -0.04 -0.12 0.19 -0.09 -0.12 0.06 -0.17 36 6 0.07 -0.06 0.05 -0.01 0.03 0.07 0.03 0.10 0.08 37 1 0.09 0.07 -0.03 0.07 -0.01 -0.05 0.20 -0.23 -0.12 38 6 0.07 0.07 0.02 0.04 -0.07 0.07 -0.01 0.05 0.10 39 1 -0.10 0.09 0.00 -0.08 -0.16 0.08 -0.09 -0.20 0.13 40 1 0.08 -0.16 0.05 0.00 0.10 0.08 0.10 0.19 0.14 20 21 24 A A A Frequencies -- 487.3276 495.2807 694.9671 Red. masses -- 2.8265 3.5507 2.5605 Frc consts -- 0.3955 0.5132 0.7286 %ModelSys -- 11.1840 39.3579 15.9643 %RealSys -- 88.8160 60.6421 84.0357 IR Inten -- 0.0672 3.6535 0.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.18 0.03 -0.06 0.19 -0.02 0.05 2 1 -0.07 0.18 -0.01 -0.17 -0.01 -0.06 0.22 -0.01 0.05 3 1 0.10 0.06 0.12 -0.28 -0.08 -0.05 0.23 0.03 0.03 4 6 0.15 0.08 -0.07 0.07 0.01 -0.04 0.05 0.04 0.00 5 1 0.33 0.13 -0.11 0.23 0.10 -0.08 -0.20 -0.08 0.06 6 1 0.12 0.13 0.16 0.08 -0.08 0.18 0.05 0.16 -0.32 7 6 -0.03 -0.08 -0.04 0.03 -0.06 -0.01 -0.01 0.03 0.01 8 1 -0.08 -0.24 -0.05 0.02 -0.15 -0.01 -0.02 0.05 0.01 9 1 -0.06 -0.01 0.16 0.03 -0.03 0.09 -0.06 0.05 0.01 10 6 -0.05 0.03 0.01 0.00 -0.01 0.02 -0.03 0.00 -0.01 11 1 -0.08 0.05 0.02 -0.01 0.01 0.03 -0.03 -0.01 -0.03 12 1 -0.09 0.03 0.01 -0.01 -0.03 0.02 -0.03 0.02 -0.01 13 6 0.03 0.09 0.03 -0.03 -0.01 0.01 -0.01 0.01 0.00 14 1 -0.02 0.06 -0.09 0.01 0.00 0.07 -0.01 0.00 -0.02 15 1 0.08 0.18 0.02 -0.06 -0.04 0.01 0.00 0.01 0.00 16 6 0.03 -0.08 0.03 -0.03 0.06 -0.02 0.01 -0.01 0.00 17 1 -0.03 -0.04 -0.19 -0.03 0.04 0.05 0.01 -0.02 0.04 18 1 0.11 -0.25 0.03 -0.04 0.11 -0.03 0.00 0.03 0.00 19 6 -0.06 0.01 0.06 0.03 -0.01 -0.04 0.01 -0.01 -0.02 20 1 -0.13 0.02 0.10 0.05 0.01 -0.04 -0.08 0.03 0.04 21 1 -0.07 0.05 -0.04 0.03 -0.04 -0.01 -0.01 0.00 -0.13 22 6 0.02 0.05 -0.03 0.02 -0.05 0.04 0.01 -0.02 0.03 23 1 -0.04 0.05 0.02 0.02 -0.07 0.03 -0.14 -0.01 0.16 24 1 0.01 0.13 -0.08 0.01 -0.04 0.02 -0.06 0.02 -0.16 25 6 0.13 -0.04 -0.07 -0.02 -0.04 0.03 0.06 -0.02 0.02 26 1 0.25 -0.05 -0.09 -0.16 -0.02 0.06 -0.28 0.02 0.08 27 1 0.11 0.00 0.10 0.01 -0.15 -0.14 0.11 -0.19 -0.35 28 6 -0.03 -0.10 -0.02 0.16 0.06 0.03 0.16 0.08 0.04 29 1 0.03 -0.02 0.12 0.31 0.00 0.06 0.20 0.02 -0.01 30 1 -0.07 -0.21 0.02 0.15 0.00 0.05 0.21 0.13 0.02 31 6 -0.06 0.06 0.00 0.09 0.23 -0.03 0.00 0.05 0.00 32 6 -0.07 0.07 0.00 -0.01 -0.02 0.03 -0.09 -0.06 0.00 33 6 -0.06 0.05 0.02 0.03 -0.03 -0.07 -0.10 -0.06 -0.03 34 6 -0.03 -0.09 0.01 -0.03 -0.09 0.08 -0.11 0.01 -0.03 35 1 -0.07 0.10 0.00 -0.08 -0.20 -0.02 -0.14 -0.08 -0.03 36 6 -0.03 -0.08 0.04 0.01 -0.07 -0.02 -0.12 0.01 0.00 37 1 -0.05 0.09 0.01 0.02 -0.22 -0.03 -0.13 -0.09 -0.01 38 6 0.02 -0.07 0.02 -0.18 0.13 0.01 0.02 -0.03 0.00 39 1 -0.03 -0.15 0.03 0.07 -0.28 0.07 -0.15 0.01 -0.01 40 1 -0.03 -0.12 0.03 0.15 -0.22 0.06 -0.16 -0.02 -0.03 25 26 27 A A A Frequencies -- 747.2548 762.8811 795.2333 Red. masses -- 2.6458 1.3915 1.2675 Frc consts -- 0.8704 0.4771 0.4723 %ModelSys -- 43.1993 3.3101 2.4114 %RealSys -- 56.8007 96.6899 97.5886 IR Inten -- 3.1263 0.1517 1.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.04 0.01 0.03 0.02 -0.05 0.02 2 1 -0.13 0.10 -0.01 0.11 -0.06 0.02 -0.02 -0.03 0.03 3 1 0.15 0.01 0.14 -0.01 0.02 -0.06 0.03 -0.10 0.08 4 6 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 -0.02 5 1 0.15 0.10 -0.06 -0.13 -0.05 0.05 0.03 -0.01 -0.02 6 1 -0.05 0.02 0.16 0.03 0.06 -0.15 0.00 0.01 -0.02 7 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.03 8 1 -0.04 -0.06 -0.01 -0.03 0.00 0.00 -0.20 -0.26 -0.04 9 1 0.00 0.04 0.07 -0.02 0.01 0.01 0.05 0.16 0.33 10 6 0.02 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.05 -0.02 11 1 0.06 -0.01 0.04 0.02 -0.01 0.02 0.08 0.19 0.37 12 1 0.01 -0.04 0.00 -0.02 -0.06 -0.03 -0.21 -0.32 0.01 13 6 0.02 0.00 0.01 0.05 0.02 0.02 0.00 0.01 -0.04 14 1 0.03 0.00 0.02 0.10 0.00 0.04 0.02 0.14 0.26 15 1 0.02 -0.01 0.01 0.09 -0.01 0.02 -0.15 -0.29 -0.02 16 6 0.00 0.02 0.00 -0.01 0.05 0.01 0.03 -0.06 -0.03 17 1 -0.01 0.04 -0.07 -0.05 0.10 -0.20 0.10 -0.12 0.24 18 1 0.03 -0.03 0.00 0.09 -0.12 0.01 -0.11 0.19 -0.04 19 6 -0.02 0.01 0.01 -0.07 0.01 0.01 0.01 -0.01 0.00 20 1 0.10 -0.05 -0.06 0.26 -0.17 -0.21 -0.03 -0.02 0.02 21 1 0.00 -0.02 0.17 -0.01 -0.06 0.44 0.02 0.03 -0.03 22 6 -0.01 0.00 -0.01 -0.05 0.00 -0.05 -0.03 0.03 0.01 23 1 0.17 -0.06 -0.18 0.28 -0.14 -0.36 0.04 0.04 -0.03 24 1 0.08 0.00 0.20 0.13 -0.02 0.38 0.02 0.03 0.12 25 6 -0.04 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 26 1 0.27 -0.06 -0.07 0.11 0.02 -0.02 0.05 0.00 -0.02 27 1 -0.08 0.02 0.28 -0.04 -0.04 0.15 -0.01 0.01 0.06 28 6 -0.01 0.00 -0.04 0.05 0.00 0.01 0.01 0.00 -0.01 29 1 0.16 0.04 0.12 0.07 -0.02 -0.02 0.01 0.01 0.01 30 1 -0.08 -0.17 0.00 0.08 0.01 0.00 0.00 -0.03 0.00 31 6 0.00 0.20 -0.01 0.03 -0.04 0.01 0.01 -0.03 0.00 32 6 0.01 -0.12 0.04 -0.02 0.02 0.02 0.00 0.02 0.01 33 6 0.02 -0.12 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.01 34 6 -0.04 0.12 0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 35 1 0.01 -0.30 0.03 -0.05 0.07 0.00 0.00 -0.04 0.01 36 6 -0.04 0.12 -0.01 -0.02 -0.03 -0.02 0.00 0.00 -0.01 37 1 0.02 -0.27 0.03 -0.07 0.07 -0.02 -0.01 -0.04 0.00 38 6 0.06 -0.18 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 39 1 -0.06 0.23 0.01 0.00 -0.05 0.00 0.04 -0.08 0.01 40 1 -0.08 0.25 -0.02 0.00 -0.06 -0.01 0.03 -0.09 0.00 28 29 30 A A A Frequencies -- 811.3617 812.2724 826.6852 Red. masses -- 1.9300 1.4287 1.4541 Frc consts -- 0.7486 0.5554 0.5855 %ModelSys -- 25.8028 44.5809 5.4831 %RealSys -- 74.1972 55.4191 94.5169 IR Inten -- 7.2228 17.3559 1.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.00 -0.02 -0.04 0.04 0.02 -0.04 2 1 -0.11 0.00 0.04 -0.14 0.11 -0.01 -0.05 0.15 -0.03 3 1 0.08 -0.19 0.20 0.10 -0.03 0.11 0.13 0.05 0.06 4 6 0.07 0.03 -0.04 -0.06 -0.01 -0.02 -0.03 -0.01 -0.01 5 1 -0.05 0.00 -0.02 0.19 0.09 -0.08 0.10 0.04 -0.03 6 1 0.10 0.03 -0.22 -0.09 -0.02 0.25 -0.06 0.04 0.15 7 6 -0.01 0.09 0.02 0.00 0.02 -0.01 -0.03 -0.06 0.02 8 1 -0.06 0.01 0.02 -0.03 -0.04 -0.01 0.14 0.23 0.03 9 1 -0.08 0.17 0.15 0.02 0.02 0.04 -0.08 -0.15 -0.29 10 6 -0.05 -0.01 0.01 0.03 -0.01 0.00 0.00 0.04 0.06 11 1 -0.03 -0.12 -0.19 0.06 0.00 0.04 -0.06 -0.02 -0.15 12 1 0.02 0.19 -0.01 0.04 -0.04 0.00 0.14 0.27 0.05 13 6 -0.07 -0.05 0.03 0.03 -0.01 0.01 -0.02 -0.01 -0.02 14 1 -0.16 -0.17 -0.33 0.04 -0.02 0.00 -0.05 0.00 -0.03 15 1 0.09 0.28 0.01 0.06 0.01 0.01 -0.08 0.01 -0.02 16 6 0.02 0.00 0.04 -0.02 0.02 0.01 0.04 -0.09 -0.05 17 1 0.02 0.02 -0.04 -0.03 0.05 -0.11 0.15 -0.18 0.37 18 1 0.10 -0.10 0.05 0.04 -0.07 0.01 -0.16 0.29 -0.06 19 6 0.06 0.03 -0.02 -0.05 0.01 -0.01 0.01 0.01 -0.02 20 1 -0.03 0.07 0.04 0.09 -0.08 -0.10 0.08 -0.02 -0.06 21 1 0.07 0.10 -0.13 -0.04 -0.05 0.17 0.06 0.08 0.04 22 6 0.00 0.01 -0.02 0.01 0.01 -0.03 -0.04 0.04 0.03 23 1 0.05 0.04 -0.05 -0.02 -0.03 -0.02 0.16 0.01 -0.15 24 1 -0.01 -0.06 0.00 0.02 0.05 -0.04 0.05 0.01 0.28 25 6 -0.05 0.02 0.01 0.04 0.00 0.04 -0.01 0.01 -0.01 26 1 0.08 0.03 -0.02 -0.24 0.05 0.09 0.09 0.00 -0.03 27 1 -0.08 0.09 0.16 0.09 -0.06 -0.25 -0.03 -0.01 0.10 28 6 -0.02 -0.04 0.00 0.01 -0.02 0.05 0.05 0.00 -0.01 29 1 -0.05 -0.07 -0.07 -0.10 -0.12 -0.15 0.10 0.03 0.05 30 1 0.00 -0.01 -0.02 0.10 0.21 -0.01 0.03 -0.09 0.01 31 6 0.05 -0.05 0.00 -0.03 -0.04 0.00 0.01 -0.04 0.00 32 6 -0.01 0.04 0.07 -0.01 0.04 -0.05 -0.03 0.02 0.00 33 6 0.00 0.03 -0.08 0.00 0.05 0.03 -0.02 0.01 0.00 34 6 0.00 0.03 0.08 -0.02 0.04 -0.03 -0.02 0.01 0.00 35 1 -0.04 -0.21 0.04 0.06 -0.30 -0.03 -0.02 -0.10 0.00 36 6 0.01 0.02 -0.07 -0.01 0.05 0.04 -0.02 -0.01 0.01 37 1 -0.03 -0.19 -0.04 0.12 -0.33 0.02 -0.01 -0.02 0.00 38 6 -0.04 -0.03 0.00 0.04 -0.02 0.01 0.01 0.01 0.00 39 1 0.14 -0.22 0.07 0.03 -0.32 0.01 0.02 -0.18 0.02 40 1 0.15 -0.19 -0.01 0.08 -0.31 0.06 -0.01 -0.08 0.01 31 34 35 A A A Frequencies -- 844.6132 870.1646 884.7681 Red. masses -- 1.8882 1.7864 2.1133 Frc consts -- 0.7936 0.7970 0.9747 %ModelSys -- 28.6214 21.9184 12.6097 %RealSys -- 71.3786 78.0816 87.3903 IR Inten -- 4.6958 3.4848 0.8762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.03 -0.07 -0.05 -0.13 -0.03 0.01 2 1 0.12 -0.02 -0.02 -0.21 0.12 0.00 -0.11 -0.19 0.01 3 1 -0.02 0.17 -0.14 0.13 -0.21 0.25 -0.25 -0.13 -0.02 4 6 0.03 0.03 0.03 0.04 0.00 -0.03 0.14 0.03 0.00 5 1 -0.17 0.00 0.08 -0.01 0.05 -0.03 -0.25 -0.05 0.08 6 1 0.04 0.08 -0.15 0.05 0.01 -0.11 0.23 -0.07 -0.42 7 6 0.01 -0.09 0.03 -0.04 0.03 0.06 0.00 0.04 0.04 8 1 0.15 0.18 0.04 0.03 0.23 0.08 0.03 0.11 0.04 9 1 -0.03 -0.18 -0.26 -0.13 0.02 -0.09 -0.08 0.07 0.03 10 6 0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.09 -0.02 -0.01 11 1 -0.07 0.03 0.02 -0.09 0.00 -0.06 -0.16 -0.06 -0.14 12 1 0.02 -0.10 -0.01 0.04 0.07 0.00 -0.08 0.13 -0.02 13 6 0.06 0.07 -0.04 0.04 0.02 -0.02 0.03 0.03 0.01 14 1 0.16 0.20 0.33 0.10 0.06 0.12 0.08 0.00 0.01 15 1 -0.11 -0.26 -0.01 -0.03 -0.12 -0.01 0.02 0.01 0.01 16 6 -0.02 0.01 -0.03 0.02 -0.03 -0.03 0.02 -0.03 -0.04 17 1 -0.07 0.00 -0.03 0.07 -0.05 0.09 0.06 -0.07 0.14 18 1 -0.08 0.02 -0.03 -0.06 0.10 -0.03 -0.05 0.17 -0.05 19 6 -0.03 -0.04 0.04 -0.07 0.01 0.01 -0.05 -0.01 -0.02 20 1 -0.11 0.01 0.10 0.08 -0.10 -0.10 0.11 -0.08 -0.13 21 1 -0.07 -0.09 -0.07 -0.05 -0.04 0.19 -0.02 -0.04 0.18 22 6 0.02 -0.01 -0.01 0.03 0.04 -0.03 -0.02 -0.02 0.06 23 1 -0.08 0.05 0.10 0.01 0.04 -0.02 -0.01 -0.09 0.03 24 1 -0.03 0.00 -0.13 0.04 0.10 -0.06 0.00 0.01 0.10 25 6 -0.01 0.02 0.00 0.04 0.00 0.04 0.06 0.00 -0.02 26 1 0.00 0.02 -0.01 -0.20 0.02 0.09 -0.04 -0.04 0.00 27 1 -0.02 0.09 0.01 0.07 0.02 -0.18 0.08 -0.03 -0.16 28 6 -0.04 -0.02 0.01 -0.07 -0.08 0.05 -0.01 0.05 -0.03 29 1 -0.12 -0.02 -0.05 -0.17 -0.24 -0.21 0.00 0.19 0.15 30 1 -0.04 0.04 -0.01 0.03 0.22 -0.03 -0.11 -0.08 0.02 31 6 0.03 -0.03 0.01 -0.01 0.08 -0.01 -0.03 -0.01 0.00 32 6 -0.02 0.02 0.08 0.01 -0.04 0.02 0.05 0.02 -0.07 33 6 0.00 0.03 -0.09 0.03 -0.04 -0.03 0.03 0.03 0.09 34 6 0.00 0.04 0.08 0.02 -0.03 0.05 0.01 0.03 -0.06 35 1 -0.04 -0.22 0.05 -0.06 0.17 -0.01 0.15 -0.13 -0.02 36 6 0.01 0.04 -0.09 0.04 -0.03 -0.02 0.00 0.04 0.06 37 1 -0.02 -0.31 -0.04 0.00 0.20 -0.05 0.11 -0.15 0.08 38 6 -0.01 -0.09 0.01 -0.03 0.04 0.00 0.01 -0.07 0.00 39 1 0.12 -0.12 0.06 -0.04 0.22 0.03 0.01 -0.06 -0.04 40 1 0.15 -0.19 -0.03 0.01 0.27 -0.01 -0.01 -0.07 0.05 36 37 38 A A A Frequencies -- 891.3664 942.0414 961.9043 Red. masses -- 1.9394 1.8648 2.1324 Frc consts -- 0.9079 0.9750 1.1625 %ModelSys -- 6.4334 1.2898 1.2935 %RealSys -- 93.5666 98.7102 98.7065 IR Inten -- 0.1248 0.0685 0.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.00 -0.03 0.09 0.00 0.02 0.01 2 1 0.14 -0.03 0.02 0.18 -0.21 0.07 0.08 -0.01 0.00 3 1 0.03 0.06 -0.05 -0.16 -0.07 -0.07 -0.04 0.04 -0.06 4 6 -0.05 0.00 0.00 -0.02 0.02 -0.07 0.01 -0.02 -0.02 5 1 0.10 0.00 -0.03 0.19 0.02 -0.11 0.07 -0.02 -0.03 6 1 -0.09 0.06 0.15 -0.05 0.06 0.09 0.01 -0.05 0.04 7 6 -0.01 0.01 -0.06 -0.02 0.05 -0.05 0.00 -0.01 0.02 8 1 -0.08 -0.19 -0.07 -0.02 -0.15 -0.07 0.07 0.05 0.02 9 1 0.03 0.05 0.11 -0.09 0.15 0.12 0.03 -0.03 -0.02 10 6 0.03 0.01 0.04 -0.01 -0.02 0.11 -0.04 0.08 0.04 11 1 0.06 -0.04 -0.03 -0.08 -0.15 -0.22 -0.09 0.11 0.04 12 1 0.03 0.12 0.03 0.17 0.38 0.09 -0.05 0.10 0.04 13 6 0.04 -0.03 0.05 0.08 0.00 -0.02 -0.07 -0.06 -0.09 14 1 0.05 -0.12 -0.14 0.28 -0.06 0.06 -0.08 -0.04 -0.03 15 1 0.14 0.17 0.04 0.00 -0.03 -0.01 -0.18 -0.19 -0.09 16 6 -0.01 -0.01 -0.05 -0.01 0.03 -0.10 0.09 0.03 0.04 17 1 0.03 -0.04 0.09 0.08 0.03 0.03 0.34 0.17 -0.03 18 1 -0.04 0.16 -0.06 -0.18 0.18 -0.11 0.13 -0.09 0.06 19 6 -0.08 0.00 -0.06 -0.04 -0.03 0.10 0.01 0.05 0.10 20 1 0.20 -0.08 -0.23 -0.11 0.05 0.18 -0.04 0.06 0.14 21 1 -0.05 -0.09 0.26 -0.10 -0.12 0.02 0.09 0.22 0.15 22 6 0.01 -0.04 0.10 0.04 -0.03 -0.04 -0.05 -0.11 -0.07 23 1 -0.16 -0.12 0.21 -0.02 0.05 0.03 0.03 -0.33 -0.22 24 1 -0.03 0.03 -0.03 -0.01 -0.02 -0.16 -0.01 -0.13 0.03 25 6 0.08 0.00 -0.02 -0.06 0.00 -0.03 0.07 -0.07 -0.05 26 1 -0.12 -0.07 0.02 0.16 0.01 -0.08 0.05 -0.04 -0.05 27 1 0.12 0.03 -0.27 -0.09 0.03 0.20 0.10 -0.24 -0.17 28 6 -0.07 0.05 -0.06 0.02 0.00 0.05 -0.05 0.08 0.06 29 1 -0.10 0.27 0.20 -0.01 -0.08 -0.09 -0.24 0.18 0.04 30 1 -0.27 -0.13 0.02 0.14 0.11 0.00 -0.10 0.27 0.04 31 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 32 6 -0.01 0.00 0.09 0.01 0.01 -0.03 0.00 -0.01 0.01 33 6 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 0.00 -0.01 -0.03 34 6 0.03 0.00 0.08 -0.01 0.00 -0.04 0.00 0.01 0.02 35 1 -0.04 0.03 0.07 0.04 0.00 -0.01 0.00 0.02 0.01 36 6 0.03 0.00 -0.08 -0.01 0.00 0.00 0.02 0.01 -0.03 37 1 -0.09 0.00 -0.03 -0.03 0.06 0.00 -0.01 0.01 -0.03 38 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 39 1 0.10 0.05 0.04 -0.01 -0.06 -0.03 0.03 -0.05 0.02 40 1 0.07 -0.02 -0.06 -0.01 -0.01 0.00 0.06 0.00 -0.01 41 42 43 A A A Frequencies -- 980.5044 993.6365 1003.3263 Red. masses -- 1.8342 1.9699 1.9125 Frc consts -- 1.0389 1.1459 1.1343 %ModelSys -- 3.3473 2.6002 1.1420 %RealSys -- 96.6527 97.3998 98.8580 IR Inten -- 0.0536 0.0492 0.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.07 0.01 0.02 -0.08 -0.01 -0.07 0.01 2 1 -0.11 0.18 -0.06 -0.16 0.17 -0.06 -0.14 -0.13 0.04 3 1 0.15 0.12 0.02 0.17 0.08 0.05 -0.02 -0.16 0.12 4 6 0.00 -0.03 0.08 -0.01 -0.01 0.08 0.02 0.10 0.01 5 1 -0.13 -0.06 0.11 -0.17 -0.03 0.12 -0.18 0.13 0.05 6 1 0.05 -0.13 -0.01 0.02 -0.08 -0.03 -0.04 0.36 -0.18 7 6 0.05 0.00 0.00 0.05 0.01 -0.02 -0.09 -0.09 -0.04 8 1 0.06 -0.05 -0.01 -0.01 -0.10 -0.03 -0.14 0.01 -0.04 9 1 0.24 -0.05 0.08 0.18 -0.01 0.09 -0.22 -0.10 -0.21 10 6 -0.08 0.08 -0.01 -0.02 -0.04 -0.05 0.13 0.05 0.00 11 1 -0.14 0.16 0.09 0.00 -0.05 -0.03 0.24 0.10 0.19 12 1 -0.31 0.09 0.00 -0.16 -0.03 -0.05 0.15 -0.16 0.02 13 6 0.02 -0.07 0.00 0.03 0.02 0.09 -0.01 -0.02 0.03 14 1 0.08 -0.18 -0.13 0.07 -0.08 -0.08 -0.16 0.03 -0.03 15 1 0.14 -0.05 0.00 0.16 0.22 0.09 0.03 0.08 0.03 16 6 0.02 -0.01 -0.03 -0.04 0.00 -0.08 -0.01 -0.03 0.01 17 1 0.21 0.04 0.04 -0.13 -0.08 0.07 0.02 -0.04 0.06 18 1 -0.05 0.07 -0.04 -0.17 0.18 -0.10 -0.05 -0.01 0.01 19 6 -0.08 0.05 0.04 0.04 -0.04 0.02 -0.02 0.08 -0.01 20 1 0.12 0.05 -0.06 -0.07 0.10 0.12 0.15 0.13 -0.09 21 1 -0.06 0.00 0.28 0.01 -0.04 -0.15 0.03 0.11 0.17 22 6 0.10 -0.06 -0.04 -0.06 0.00 0.04 0.05 -0.06 0.01 23 1 -0.13 -0.03 0.17 0.06 0.01 -0.05 -0.13 -0.07 0.16 24 1 -0.03 -0.06 -0.37 0.00 0.00 0.19 -0.02 -0.03 -0.21 25 6 -0.08 0.02 0.01 0.04 -0.05 -0.11 -0.04 -0.03 -0.07 26 1 0.04 0.06 -0.01 0.25 -0.06 -0.17 0.19 -0.02 -0.12 27 1 -0.11 0.15 0.16 0.02 -0.14 0.05 -0.07 -0.01 0.13 28 6 0.04 -0.01 -0.02 -0.02 0.04 0.12 0.00 0.03 0.06 29 1 0.13 -0.06 -0.02 -0.29 0.02 -0.08 -0.10 0.02 -0.04 30 1 0.07 -0.10 -0.01 0.11 0.37 0.05 0.09 0.15 0.02 31 6 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 32 6 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.04 33 6 0.00 0.02 0.00 0.01 -0.01 -0.03 0.01 0.01 0.02 34 6 -0.01 -0.02 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 35 1 -0.03 -0.10 -0.01 -0.04 -0.04 -0.03 0.03 -0.02 -0.04 36 6 -0.02 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 0.01 37 1 0.03 -0.08 0.00 0.04 0.06 -0.05 0.03 0.00 0.01 38 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 39 1 -0.04 0.08 0.00 -0.07 0.02 0.04 -0.05 0.00 0.00 40 1 -0.04 0.03 0.01 0.07 -0.01 0.03 0.02 0.03 0.03 44 45 46 A A A Frequencies -- 1015.8497 1025.7148 1032.1804 Red. masses -- 2.0299 1.6323 1.7688 Frc consts -- 1.2342 1.0118 1.1103 %ModelSys -- 0.9270 0.2257 0.4748 %RealSys -- 99.0730 99.7743 99.5252 IR Inten -- 0.0276 0.0294 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.05 0.00 0.01 0.00 0.01 -0.05 0.06 2 1 0.24 0.01 0.00 0.03 0.01 -0.01 0.02 -0.16 0.07 3 1 -0.11 0.04 -0.12 -0.03 0.01 -0.02 -0.04 -0.12 0.07 4 6 -0.01 -0.07 -0.10 0.02 -0.01 -0.01 -0.03 0.08 -0.04 5 1 0.31 -0.04 -0.17 0.03 -0.04 -0.02 0.02 0.30 -0.07 6 1 0.01 -0.24 0.17 0.02 -0.03 -0.01 -0.08 0.21 0.07 7 6 0.02 0.06 0.11 -0.03 -0.01 0.02 0.05 -0.04 0.03 8 1 0.10 0.23 0.13 -0.03 0.09 0.03 0.31 0.02 0.03 9 1 -0.02 0.05 0.02 -0.03 -0.03 -0.04 0.15 -0.13 -0.08 10 6 -0.04 -0.06 -0.07 0.00 0.06 0.00 -0.07 0.09 0.00 11 1 -0.07 -0.04 -0.04 0.02 0.09 0.08 -0.16 0.19 0.09 12 1 -0.01 -0.20 -0.07 -0.02 0.00 0.00 -0.28 0.13 0.00 13 6 -0.02 0.06 0.01 -0.03 -0.05 -0.03 0.05 -0.08 -0.03 14 1 -0.12 0.15 0.08 -0.03 -0.10 -0.11 0.17 -0.17 -0.06 15 1 -0.02 0.01 0.02 -0.04 -0.02 -0.04 0.26 -0.25 -0.03 16 6 0.00 -0.07 0.05 0.06 0.06 0.00 -0.05 0.02 0.03 17 1 -0.07 -0.12 0.09 0.14 0.13 -0.11 -0.14 0.03 -0.12 18 1 0.01 -0.06 0.05 0.33 0.05 -0.01 -0.04 -0.18 0.04 19 6 -0.03 0.07 -0.07 -0.05 -0.10 -0.05 0.03 -0.03 -0.06 20 1 0.22 0.07 -0.21 -0.08 -0.34 -0.12 0.03 0.00 -0.05 21 1 0.04 0.11 0.17 -0.15 -0.32 -0.06 0.01 -0.07 -0.13 22 6 0.05 -0.04 0.07 0.05 0.10 0.05 -0.05 0.00 0.08 23 1 -0.10 -0.05 0.20 0.03 0.40 0.17 -0.02 -0.03 0.05 24 1 -0.03 -0.05 -0.12 0.08 0.24 0.01 -0.03 -0.05 0.18 25 6 -0.03 0.00 -0.09 -0.04 -0.07 -0.02 0.03 0.05 -0.05 26 1 0.23 0.00 -0.15 0.11 -0.30 -0.03 0.07 0.11 -0.07 27 1 -0.07 0.09 0.15 -0.07 -0.18 0.18 0.03 0.18 -0.03 28 6 0.01 0.01 0.06 0.00 0.05 0.05 0.00 -0.03 0.02 29 1 -0.11 -0.02 -0.07 -0.05 0.06 0.04 -0.07 -0.07 -0.07 30 1 0.16 0.14 0.01 -0.02 0.14 0.04 0.12 0.01 -0.02 31 6 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 0.02 0.01 32 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 33 6 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 6 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 35 1 0.01 -0.03 0.01 0.01 -0.02 0.00 0.03 0.00 0.00 36 6 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 -0.03 0.00 -0.04 -0.01 -0.01 0.00 -0.01 0.02 -0.01 38 6 0.02 0.00 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 39 1 -0.01 -0.02 -0.03 -0.02 -0.01 0.00 -0.02 0.01 -0.02 40 1 0.01 0.02 0.00 0.03 0.00 0.00 0.02 0.02 0.02 47 48 49 A A A Frequencies -- 1040.3548 1048.1794 1057.4028 Red. masses -- 1.9049 1.7871 1.9748 Frc consts -- 1.2148 1.1569 1.3009 %ModelSys -- 1.3904 0.2760 1.8587 %RealSys -- 98.6096 99.7240 98.1413 IR Inten -- 0.0271 0.0268 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.04 -0.01 0.00 -0.01 0.05 2 1 0.01 0.14 -0.06 0.09 0.08 -0.04 0.12 -0.07 0.03 3 1 0.00 0.09 -0.07 -0.07 0.05 -0.08 -0.11 -0.08 -0.01 4 6 0.05 -0.07 0.02 0.05 -0.07 -0.03 0.00 0.01 -0.08 5 1 0.01 -0.31 0.05 0.11 -0.23 -0.03 0.15 0.11 -0.12 6 1 0.11 -0.17 -0.10 0.10 -0.19 -0.05 -0.02 0.01 0.04 7 6 -0.09 0.02 -0.01 -0.09 0.02 0.04 -0.02 -0.02 0.10 8 1 -0.33 0.08 0.00 -0.23 0.21 0.06 0.04 0.27 0.13 9 1 -0.19 0.07 0.01 -0.18 0.04 -0.02 -0.04 -0.09 -0.13 10 6 0.06 0.04 0.05 0.02 0.09 0.02 0.03 0.03 -0.12 11 1 0.12 0.04 0.09 0.03 0.17 0.19 0.11 0.15 0.19 12 1 0.17 0.03 0.05 -0.01 0.07 0.03 -0.15 -0.31 -0.11 13 6 -0.01 -0.04 -0.02 0.09 -0.07 0.02 -0.02 -0.02 0.12 14 1 0.01 -0.06 -0.04 0.20 -0.15 -0.02 -0.10 -0.14 -0.20 15 1 -0.04 -0.02 -0.03 0.35 -0.16 0.02 0.14 0.33 0.11 16 6 0.02 0.05 0.01 -0.11 -0.03 0.00 0.02 0.04 -0.12 17 1 0.09 0.11 -0.06 -0.26 -0.08 -0.05 0.16 0.05 0.05 18 1 0.14 0.01 0.00 -0.32 -0.15 0.01 0.01 0.32 -0.15 19 6 -0.01 -0.06 -0.01 0.05 0.04 -0.02 -0.01 -0.04 0.10 20 1 -0.05 -0.05 0.02 0.06 0.16 0.01 -0.14 0.03 0.20 21 1 -0.04 -0.13 -0.02 0.06 0.10 -0.11 -0.05 -0.09 0.01 22 6 -0.07 -0.06 0.09 0.01 0.03 -0.04 -0.03 -0.02 -0.05 23 1 -0.12 -0.16 0.11 0.06 0.06 -0.08 -0.01 -0.05 -0.08 24 1 -0.06 -0.12 0.18 0.02 0.05 -0.04 0.00 -0.03 0.00 25 6 0.04 0.12 -0.06 -0.01 -0.06 0.03 0.01 0.02 0.03 26 1 0.07 0.27 -0.09 -0.04 -0.10 0.04 -0.09 0.08 0.05 27 1 0.04 0.41 -0.06 0.00 -0.24 0.00 0.03 0.04 -0.07 28 6 0.01 -0.07 0.02 -0.01 0.03 -0.01 0.00 -0.02 -0.03 29 1 -0.07 -0.14 -0.12 0.02 0.07 0.06 0.05 -0.02 0.00 30 1 0.21 -0.04 -0.04 -0.11 0.03 0.02 -0.03 -0.08 -0.02 31 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 32 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 33 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 34 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.03 35 1 -0.02 0.01 0.01 0.00 -0.01 0.01 0.05 0.00 0.06 36 6 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 37 1 0.05 0.03 -0.05 -0.01 -0.01 0.01 0.00 -0.01 -0.03 38 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 39 1 0.01 -0.01 -0.03 0.03 -0.01 0.00 0.06 0.01 -0.06 40 1 0.00 0.01 0.04 0.00 -0.01 -0.02 0.02 0.02 0.03 52 55 56 A A A Frequencies -- 1213.0266 1257.1904 1270.2840 Red. masses -- 2.6184 1.2535 1.0959 Frc consts -- 2.2700 1.1673 1.0419 %ModelSys -- 46.7344 10.2828 12.8666 %RealSys -- 53.2656 89.7172 87.1334 IR Inten -- 0.2138 0.3664 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.24 0.16 -0.05 -0.07 -0.18 0.05 0.31 0.47 -0.13 3 1 0.25 0.22 -0.01 0.20 0.25 -0.04 -0.32 -0.42 0.09 4 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 5 1 0.08 -0.13 -0.01 0.07 -0.10 -0.02 -0.09 0.08 0.04 6 1 -0.04 0.12 0.01 -0.02 0.05 -0.02 -0.01 0.04 0.06 7 6 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.03 0.02 0.01 0.07 0.00 0.01 -0.13 0.03 -0.01 9 1 0.02 0.01 0.03 -0.04 0.03 0.02 0.14 -0.06 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 12 1 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.03 0.01 0.00 0.07 -0.03 0.01 15 1 0.00 0.01 0.00 0.03 -0.02 0.00 -0.08 0.04 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 0.04 0.01 0.00 -0.03 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.04 0.00 0.02 0.06 0.01 -0.01 -0.03 -0.01 21 1 0.02 0.05 0.00 -0.01 -0.04 0.01 0.02 0.04 0.00 22 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.02 0.02 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 24 1 -0.01 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.02 0.00 25 6 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.00 -0.02 26 1 -0.04 -0.12 0.03 0.09 0.08 -0.07 0.04 -0.04 -0.02 27 1 0.01 0.12 -0.04 0.00 0.03 -0.08 0.00 0.09 -0.05 28 6 -0.06 -0.02 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 29 1 -0.32 0.10 -0.02 0.54 -0.33 -0.03 0.22 -0.13 -0.01 30 1 -0.35 0.09 0.04 -0.39 0.36 0.07 -0.22 0.17 0.04 31 6 0.23 0.03 0.01 -0.05 -0.02 -0.07 0.01 -0.01 -0.01 32 6 0.08 0.02 -0.05 0.03 0.00 0.03 0.00 0.00 0.00 33 6 0.07 0.02 0.07 0.00 0.00 0.04 0.03 0.00 0.00 34 6 -0.08 -0.02 -0.07 -0.02 0.00 0.04 -0.01 0.00 -0.02 35 1 -0.15 -0.03 -0.22 0.18 0.05 0.14 0.19 0.03 0.13 36 6 -0.08 -0.01 0.06 0.02 0.01 0.02 -0.01 0.00 -0.03 37 1 -0.24 -0.03 0.23 0.12 0.00 -0.01 -0.04 0.00 0.03 38 6 -0.20 -0.06 -0.01 -0.06 -0.01 -0.05 0.00 -0.02 0.06 39 1 0.19 0.03 -0.22 0.10 0.04 -0.02 0.03 -0.01 -0.04 40 1 0.11 0.05 0.21 0.03 -0.01 0.02 -0.19 -0.06 -0.15 57 58 59 A A A Frequencies -- 1286.0291 1291.9783 1300.7830 Red. masses -- 1.0360 1.0306 1.0354 Frc consts -- 1.0095 1.0135 1.0322 %ModelSys -- 1.1205 0.1055 0.5871 %RealSys -- 98.8795 99.8945 99.4129 IR Inten -- 0.0305 0.0047 0.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 2 1 0.04 0.12 -0.03 0.01 0.10 -0.03 0.09 -0.01 0.00 3 1 -0.08 -0.10 0.01 -0.06 -0.07 -0.01 0.09 0.06 0.04 4 6 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 5 1 -0.03 -0.11 0.03 -0.03 -0.19 0.04 -0.12 0.40 -0.01 6 1 -0.03 0.07 0.06 -0.04 0.09 0.08 0.13 -0.40 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 8 1 0.21 -0.09 -0.02 0.36 -0.13 -0.01 -0.10 -0.05 -0.01 9 1 -0.18 0.09 0.04 -0.35 0.16 0.06 -0.08 0.00 -0.08 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.01 0.00 0.00 0.06 -0.03 0.00 0.08 -0.05 0.00 12 1 0.00 0.03 0.01 -0.09 0.03 0.00 -0.10 0.06 0.01 13 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 14 1 -0.24 0.12 -0.04 -0.35 0.20 0.02 -0.12 0.11 0.07 15 1 0.24 -0.19 -0.02 0.33 -0.12 0.01 0.04 0.05 0.00 16 6 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 17 1 -0.19 -0.12 0.08 0.24 0.15 -0.14 0.39 0.18 -0.04 18 1 0.34 0.12 -0.04 -0.26 0.00 -0.01 -0.30 -0.19 0.03 19 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 20 1 0.09 0.35 0.07 -0.04 -0.20 -0.04 0.14 0.08 -0.05 21 1 -0.13 -0.33 0.07 0.05 0.14 -0.06 -0.11 -0.22 -0.12 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.04 24 1 0.01 0.02 0.02 0.00 -0.01 0.00 0.02 0.02 0.05 25 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 26 1 0.01 0.31 -0.03 0.00 -0.20 0.02 0.01 0.22 -0.03 27 1 0.00 -0.31 0.03 0.00 0.21 -0.03 0.00 -0.23 0.03 28 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 29 1 -0.07 0.01 -0.04 0.05 -0.01 0.02 -0.03 -0.01 -0.03 30 1 -0.08 -0.03 0.00 0.03 0.02 0.00 -0.06 -0.01 0.00 31 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 32 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 35 1 0.03 0.00 0.02 0.00 0.00 0.00 0.05 0.01 0.02 36 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 37 1 -0.05 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 38 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 39 1 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 40 1 -0.06 -0.02 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.02 60 61 62 A A A Frequencies -- 1303.2795 1330.9676 1334.5609 Red. masses -- 1.0377 1.0546 1.0752 Frc consts -- 1.0384 1.1007 1.1283 %ModelSys -- 0.4858 0.1570 0.1237 %RealSys -- 99.5142 99.8430 99.8763 IR Inten -- 0.0270 0.0002 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 0.01 0.00 -0.03 -0.03 0.01 0.02 0.02 -0.01 3 1 -0.10 -0.07 -0.05 -0.01 0.00 -0.01 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 5 1 0.14 -0.42 0.00 0.10 0.02 -0.03 -0.07 0.01 0.02 6 1 -0.14 0.45 -0.01 -0.02 0.10 -0.10 0.03 -0.10 0.05 7 6 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.05 0.09 0.02 -0.35 0.13 0.01 0.21 -0.11 -0.02 9 1 0.14 -0.02 0.09 0.40 -0.16 -0.03 -0.25 0.10 0.00 10 6 -0.01 0.00 -0.01 -0.02 -0.02 0.04 0.01 0.02 -0.02 11 1 -0.02 0.01 -0.02 -0.15 0.00 -0.05 -0.04 0.07 0.02 12 1 0.01 -0.06 -0.01 0.17 -0.08 0.05 0.05 -0.06 -0.02 13 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.14 -0.05 0.06 -0.32 0.18 0.02 0.20 -0.12 0.00 15 1 -0.15 0.16 0.01 0.35 -0.17 0.00 -0.16 0.10 0.01 16 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 17 1 0.33 0.14 0.01 0.12 0.07 -0.06 -0.01 0.01 -0.01 18 1 -0.27 -0.21 0.04 -0.01 0.05 -0.02 0.01 0.01 0.01 19 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 20 1 0.12 0.05 -0.06 0.00 0.08 0.01 -0.07 -0.02 -0.01 21 1 -0.08 -0.17 -0.10 -0.01 -0.01 0.05 0.09 0.24 0.11 22 6 0.00 0.01 0.01 -0.02 -0.02 0.00 0.00 -0.05 0.01 23 1 -0.02 0.02 0.03 0.17 0.36 -0.03 0.19 0.60 0.06 24 1 0.01 0.00 0.04 -0.10 -0.26 -0.03 -0.09 -0.40 0.03 25 6 0.00 0.01 0.00 0.02 0.00 0.01 0.02 0.01 0.01 26 1 0.01 0.21 -0.03 0.06 -0.02 0.01 0.10 0.21 -0.02 27 1 0.00 -0.23 0.04 0.03 0.05 -0.09 0.04 -0.16 -0.08 28 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.05 0.00 -0.03 -0.01 0.02 0.02 -0.04 0.02 -0.01 30 1 -0.03 -0.03 0.00 0.02 0.01 -0.01 -0.02 -0.02 -0.01 31 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 32 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 36 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 38 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.04 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 63 64 66 A A A Frequencies -- 1342.4027 1356.3426 1387.9210 Red. masses -- 1.0695 1.0774 3.3365 Frc consts -- 1.1355 1.1678 3.7868 %ModelSys -- 0.3127 0.8494 44.2975 %RealSys -- 99.6873 99.1506 55.7025 IR Inten -- 0.0039 0.0021 0.0816 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 -0.02 -0.03 -0.01 2 1 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.27 -0.17 0.06 3 1 -0.01 0.00 -0.01 0.02 -0.01 0.04 0.25 0.32 -0.09 4 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 5 1 0.03 -0.01 -0.01 -0.01 0.04 0.02 0.15 0.00 -0.03 6 1 -0.02 0.07 -0.02 0.04 -0.12 -0.03 0.00 0.06 -0.16 7 6 0.00 0.00 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 8 1 -0.13 0.08 0.02 0.15 -0.14 -0.05 0.00 0.03 0.01 9 1 0.12 -0.05 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 10 6 0.00 -0.02 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 11 1 0.13 -0.09 0.00 -0.41 0.22 0.01 0.02 -0.01 0.00 12 1 -0.16 0.12 0.01 0.65 -0.33 -0.01 -0.04 0.03 0.00 13 6 0.00 0.01 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 14 1 -0.11 0.06 -0.03 0.04 -0.07 -0.03 -0.01 0.01 -0.01 15 1 0.09 -0.09 -0.01 0.13 -0.04 0.04 -0.02 0.00 0.00 16 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.12 0.01 -0.18 0.06 0.03 -0.02 -0.02 0.00 -0.02 18 1 -0.03 0.21 -0.01 -0.04 0.02 -0.01 -0.01 0.02 0.00 19 6 -0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.14 -0.34 -0.03 -0.01 -0.16 -0.03 0.00 -0.03 -0.01 21 1 0.18 0.43 0.00 0.04 0.10 -0.07 0.00 0.01 -0.02 22 6 0.04 -0.01 0.01 0.02 0.02 0.01 0.01 0.01 0.00 23 1 -0.14 -0.06 0.16 -0.05 -0.20 0.00 -0.07 -0.06 0.04 24 1 0.13 0.11 0.11 0.03 0.11 -0.01 0.03 0.01 0.05 25 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 26 1 -0.04 0.37 -0.05 -0.04 0.09 -0.02 0.12 0.01 -0.02 27 1 -0.02 -0.36 0.14 -0.02 -0.13 0.09 0.01 -0.09 -0.11 28 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 29 1 -0.05 -0.03 -0.07 -0.01 -0.02 -0.03 0.28 -0.18 -0.05 30 1 -0.06 -0.05 0.01 -0.02 -0.02 0.01 -0.24 0.02 0.04 31 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.17 32 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.16 -0.03 -0.09 33 6 0.00 0.00 0.01 0.01 0.00 0.00 0.18 0.02 -0.09 34 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.04 -0.08 35 1 0.02 0.00 0.02 0.04 0.00 0.03 0.19 -0.02 0.15 36 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.05 -0.08 37 1 -0.02 -0.01 0.01 -0.04 -0.01 0.02 -0.33 0.01 0.14 38 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.19 39 1 0.01 0.01 -0.01 0.03 0.01 -0.01 -0.15 -0.09 0.09 40 1 -0.03 -0.01 -0.01 -0.04 -0.01 -0.03 0.05 0.07 0.06 67 68 69 A A A Frequencies -- 1407.5331 1415.1758 1416.3449 Red. masses -- 1.1239 1.1277 1.1137 Frc consts -- 1.3119 1.3306 1.3164 %ModelSys -- 1.3278 0.2249 1.1958 %RealSys -- 98.6722 99.7751 98.8042 IR Inten -- 0.0316 0.0067 0.0614 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 -0.02 0.06 -0.05 2 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.29 -0.48 -0.11 3 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.15 -0.16 0.52 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 5 1 -0.01 0.01 0.00 0.04 0.00 0.00 -0.29 -0.31 0.04 6 1 0.00 0.01 0.01 0.02 -0.03 -0.05 0.01 -0.09 0.36 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.01 0.00 0.08 -0.02 0.00 -0.05 0.03 0.01 9 1 -0.03 0.01 0.00 0.08 -0.04 0.01 0.09 -0.05 -0.02 10 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.02 -0.01 0.19 -0.10 0.02 0.02 -0.02 -0.01 12 1 -0.03 -0.01 0.00 0.08 0.01 0.00 -0.01 -0.01 0.00 13 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 14 1 -0.05 0.00 -0.06 0.17 0.01 0.22 -0.01 0.01 0.00 15 1 -0.07 -0.03 0.01 0.32 0.09 -0.04 0.01 0.00 0.00 16 6 0.01 0.00 0.00 -0.05 0.01 -0.03 0.00 0.00 0.00 17 1 -0.07 -0.01 -0.08 0.21 0.01 0.36 0.00 0.00 -0.01 18 1 -0.07 0.07 0.01 0.28 -0.29 -0.05 0.00 0.01 0.00 19 6 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.10 -0.02 -0.03 0.12 0.06 0.00 0.00 0.00 21 1 -0.04 -0.07 -0.03 0.11 0.19 0.07 0.00 0.00 0.00 22 6 0.01 0.02 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 23 1 0.03 -0.14 -0.05 -0.22 0.10 0.17 0.00 -0.01 0.00 24 1 -0.08 -0.11 -0.09 0.20 0.16 0.26 0.00 0.00 0.00 25 6 -0.02 0.05 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 26 1 0.45 -0.25 -0.02 0.15 -0.10 0.00 0.02 -0.01 0.00 27 1 0.03 -0.24 -0.40 0.00 0.02 -0.16 0.00 -0.01 -0.02 28 6 -0.02 0.05 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 29 1 -0.02 -0.25 -0.36 -0.01 -0.06 -0.10 -0.01 -0.01 -0.01 30 1 -0.03 -0.42 0.13 0.02 -0.14 0.04 0.00 -0.01 0.01 31 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 34 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 35 1 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.06 0.01 0.05 36 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.05 0.00 0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 0.01 -0.03 0.02 0.01 -0.02 -0.01 -0.01 0.02 40 1 -0.06 -0.02 -0.04 -0.02 -0.01 -0.02 0.02 0.01 0.02 70 71 72 A A A Frequencies -- 1424.6351 1432.0267 1438.8703 Red. masses -- 1.1273 1.1051 1.1405 Frc consts -- 1.3480 1.3353 1.3912 %ModelSys -- 0.0801 0.0199 0.0388 %RealSys -- 99.9199 99.9801 99.9612 IR Inten -- 0.0033 0.0021 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.02 -0.01 -0.01 -0.08 0.05 0.04 0.04 -0.01 -0.02 3 1 0.00 -0.01 0.02 0.00 0.08 -0.13 0.01 -0.01 0.04 4 6 0.00 0.00 0.01 0.03 -0.02 -0.03 0.00 0.00 0.01 5 1 0.04 -0.01 0.00 -0.37 0.15 0.02 0.07 0.05 0.00 6 1 0.01 -0.02 -0.04 -0.03 0.05 0.29 0.03 -0.07 -0.10 7 6 -0.01 0.00 0.00 0.00 -0.05 -0.06 -0.04 -0.01 -0.01 8 1 0.06 -0.02 -0.01 0.07 0.58 -0.05 0.21 0.10 -0.03 9 1 0.06 -0.02 0.01 0.01 0.13 0.56 0.12 -0.03 0.17 10 6 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.02 0.03 0.01 11 1 -0.04 0.06 0.14 -0.08 0.05 0.03 0.32 -0.22 -0.16 12 1 0.16 0.09 -0.03 0.10 0.00 0.00 0.07 -0.22 0.03 13 6 0.02 0.00 0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 14 1 -0.10 -0.01 -0.16 -0.03 0.02 0.03 0.12 -0.14 -0.23 15 1 -0.22 -0.08 0.04 0.02 0.03 0.00 -0.03 -0.27 0.04 16 6 0.04 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 0.02 17 1 -0.04 0.04 -0.29 0.01 0.00 0.02 -0.02 0.02 -0.17 18 1 -0.30 0.15 0.05 0.01 -0.02 0.00 -0.01 0.22 0.01 19 6 0.02 -0.02 -0.06 0.00 0.00 -0.01 -0.02 0.01 0.05 20 1 -0.22 0.34 0.15 -0.03 0.01 0.02 0.39 0.03 -0.13 21 1 0.09 -0.10 0.36 0.02 0.01 0.03 -0.10 0.04 -0.34 22 6 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.03 23 1 -0.22 0.13 0.17 -0.01 0.00 0.01 -0.08 0.09 0.05 24 1 0.21 0.20 0.29 0.02 0.02 0.02 0.06 0.01 0.09 25 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 26 1 0.07 -0.06 0.01 -0.01 0.00 0.00 0.12 0.01 0.00 27 1 0.00 0.09 -0.10 0.00 0.00 0.01 0.00 0.08 -0.15 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.09 30 1 0.04 -0.02 -0.01 0.00 0.00 0.00 0.06 0.06 -0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 40 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 73 74 75 A A A Frequencies -- 1442.4463 1451.6564 1454.7958 Red. masses -- 1.1228 1.1571 1.1635 Frc consts -- 1.3764 1.4367 1.4508 %ModelSys -- 0.0605 0.3280 0.1728 %RealSys -- 99.9395 99.6720 99.8272 IR Inten -- 0.0033 0.0174 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 0.02 -0.02 0.01 -0.01 2 1 -0.02 0.01 0.01 -0.22 0.09 0.09 0.12 -0.05 -0.05 3 1 -0.01 0.01 -0.02 -0.07 0.05 -0.24 0.05 -0.02 0.13 4 6 0.00 0.00 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.02 5 1 -0.04 -0.03 0.00 -0.35 -0.09 0.01 0.17 0.05 -0.01 6 1 -0.01 0.03 0.05 -0.03 0.08 0.39 0.00 -0.01 -0.18 7 6 0.02 0.01 0.01 0.05 0.03 0.03 0.00 -0.01 -0.01 8 1 -0.07 -0.04 0.01 -0.28 -0.17 0.04 0.08 0.09 -0.01 9 1 -0.03 0.01 -0.07 -0.10 0.00 -0.29 0.03 0.01 0.12 10 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.03 11 1 -0.22 0.21 0.30 -0.11 0.02 -0.07 -0.01 0.12 0.37 12 1 0.07 0.32 -0.06 -0.02 -0.06 0.01 0.13 0.35 -0.07 13 6 0.00 -0.04 -0.02 0.01 0.04 0.03 0.03 0.03 0.03 14 1 -0.05 0.11 0.28 -0.03 -0.08 -0.30 -0.18 0.01 -0.29 15 1 -0.01 0.32 -0.06 -0.09 -0.29 0.06 -0.19 -0.21 0.07 16 6 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.00 0.04 -0.04 17 1 -0.05 0.03 -0.17 0.03 -0.02 0.15 -0.06 -0.08 0.31 18 1 0.12 0.25 0.01 0.02 -0.13 -0.02 0.01 -0.30 -0.03 19 6 -0.02 -0.01 0.04 -0.01 0.01 0.02 0.00 0.04 0.03 20 1 0.38 0.06 -0.11 0.09 -0.03 -0.03 0.00 -0.23 -0.06 21 1 -0.05 0.11 -0.32 -0.02 0.04 -0.10 -0.07 -0.03 -0.11 22 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 0.01 0.00 -0.02 23 1 -0.08 0.06 0.05 -0.13 0.05 0.09 -0.09 0.02 0.06 24 1 0.08 0.08 0.09 0.09 0.01 0.16 0.00 -0.20 0.08 25 6 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 26 1 0.12 0.02 0.00 0.08 0.00 0.00 0.00 -0.03 0.00 27 1 0.00 0.07 -0.14 0.00 0.01 -0.09 0.00 -0.05 0.00 28 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 29 1 0.01 0.04 0.07 0.02 0.04 0.08 0.02 0.02 0.06 30 1 0.06 0.04 -0.03 0.06 0.06 -0.04 0.03 0.05 -0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 -0.01 0.04 0.01 -0.01 -0.02 -0.01 0.00 40 1 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 76 77 78 A A A Frequencies -- 1462.8365 1471.5100 1477.3771 Red. masses -- 1.1857 1.3652 1.3328 Frc consts -- 1.4949 1.7417 1.7139 %ModelSys -- 1.1381 11.9619 7.7512 %RealSys -- 98.8619 88.0381 92.2488 IR Inten -- 0.1186 0.7107 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.00 0.02 -0.01 0.02 0.00 2 1 0.04 -0.01 -0.02 -0.18 0.07 0.10 0.12 -0.01 -0.03 3 1 0.02 0.00 0.04 -0.17 -0.09 -0.19 -0.02 -0.05 0.09 4 6 0.00 0.00 0.01 0.01 0.03 -0.02 -0.02 -0.02 0.02 5 1 0.04 0.02 0.00 -0.12 -0.07 0.01 0.12 0.10 -0.01 6 1 0.00 0.01 -0.05 0.05 -0.13 0.14 -0.04 0.06 -0.14 7 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.04 -0.02 -0.01 8 1 0.00 0.03 0.00 0.18 -0.10 0.00 -0.10 0.09 0.00 9 1 -0.03 0.02 0.03 0.24 -0.13 -0.04 -0.16 0.09 0.06 10 6 0.01 0.01 0.01 -0.05 -0.02 -0.03 0.03 -0.01 0.00 11 1 -0.05 -0.01 -0.11 0.38 -0.08 0.34 -0.19 0.08 -0.04 12 1 -0.07 -0.09 0.02 0.25 0.24 -0.06 -0.10 0.01 0.00 13 6 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.02 0.02 0.02 14 1 -0.01 0.03 0.09 0.08 -0.02 0.03 -0.04 -0.03 -0.19 15 1 0.06 0.09 -0.02 0.08 -0.01 -0.01 -0.12 -0.16 0.04 16 6 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 17 1 -0.03 -0.02 0.03 0.02 0.00 -0.05 0.14 0.07 0.08 18 1 -0.03 -0.06 0.00 -0.04 0.03 0.01 0.10 -0.07 -0.01 19 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.06 -0.01 20 1 -0.19 -0.12 0.04 -0.10 -0.05 0.02 0.08 0.15 0.01 21 1 0.03 -0.04 0.11 0.00 -0.06 0.07 0.11 0.20 0.00 22 6 0.02 0.03 0.01 0.00 0.01 0.03 -0.02 -0.02 0.03 23 1 -0.01 -0.14 -0.01 0.15 -0.07 -0.11 0.23 0.04 -0.13 24 1 -0.01 0.02 -0.05 -0.12 -0.02 -0.21 0.01 0.48 -0.22 25 6 -0.05 0.03 0.04 -0.01 0.01 0.01 -0.03 -0.03 0.02 26 1 0.38 0.07 -0.03 0.11 0.02 -0.01 0.19 0.21 -0.03 27 1 -0.01 -0.18 -0.34 -0.01 -0.04 -0.08 -0.01 0.14 -0.18 28 6 -0.04 -0.07 -0.03 0.01 -0.02 0.01 0.02 0.00 0.01 29 1 0.14 0.18 0.45 -0.10 0.05 0.03 -0.14 0.05 -0.05 30 1 0.29 0.36 -0.22 0.03 0.04 0.00 -0.02 -0.05 0.04 31 6 0.01 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.06 32 6 0.02 0.00 0.01 -0.05 -0.01 0.00 -0.04 -0.01 0.01 33 6 0.00 0.00 -0.01 0.04 0.01 0.03 0.03 0.01 0.02 34 6 -0.01 0.00 -0.01 0.03 0.01 0.03 0.04 0.01 0.02 35 1 -0.05 0.00 -0.04 0.14 0.03 0.14 0.09 0.02 0.11 36 6 0.00 0.00 0.01 -0.06 -0.01 0.00 -0.04 -0.01 0.01 37 1 -0.06 0.00 0.02 -0.07 -0.01 0.09 -0.05 -0.01 0.07 38 6 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 0.00 -0.06 39 1 -0.01 0.00 -0.01 -0.02 0.00 0.06 -0.09 -0.02 0.09 40 1 -0.04 -0.02 -0.02 0.14 0.05 0.15 0.09 0.03 0.10 79 80 81 A A A Frequencies -- 1479.0282 1508.2624 1526.9105 Red. masses -- 1.6205 1.3743 1.4835 Frc consts -- 2.0886 1.8420 2.0378 %ModelSys -- 23.2929 5.1098 2.5461 %RealSys -- 76.7071 94.8902 97.4539 IR Inten -- 1.2136 0.3318 0.0627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.04 -0.01 0.01 -0.08 -0.04 0.01 2 1 -0.04 -0.03 -0.02 0.20 0.05 -0.07 0.27 0.11 -0.11 3 1 0.13 0.12 -0.01 0.09 0.09 0.08 0.19 0.22 0.08 4 6 0.02 0.01 -0.02 0.01 -0.05 0.00 0.04 -0.07 -0.01 5 1 -0.09 -0.07 0.00 -0.03 0.16 0.00 -0.13 0.21 0.00 6 1 0.01 0.02 0.10 -0.08 0.22 -0.02 -0.09 0.32 0.05 7 6 -0.01 0.01 0.01 0.06 0.00 0.00 0.04 0.02 0.01 8 1 0.02 -0.05 0.01 -0.17 0.01 0.02 -0.10 -0.07 0.02 9 1 0.07 -0.05 -0.06 -0.18 0.09 -0.04 -0.09 0.05 -0.09 10 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 -0.01 11 1 0.21 -0.03 0.25 0.08 0.00 0.14 0.18 -0.07 0.07 12 1 0.13 0.20 -0.05 0.08 0.12 -0.03 0.17 -0.01 -0.02 13 6 -0.01 0.04 0.01 -0.05 0.06 0.01 -0.05 0.00 -0.01 14 1 0.08 -0.06 -0.12 0.25 -0.13 -0.07 0.10 -0.04 0.11 15 1 0.00 -0.15 0.03 0.12 -0.17 0.02 0.19 0.04 -0.03 16 6 -0.03 -0.01 0.00 -0.05 -0.05 0.02 0.07 0.01 0.00 17 1 0.15 0.08 -0.02 0.26 0.12 -0.15 -0.19 -0.12 0.00 18 1 0.06 0.02 0.00 0.15 0.22 0.00 -0.20 -0.06 0.01 19 6 0.00 -0.04 -0.02 0.01 -0.03 -0.02 0.01 0.06 0.01 20 1 0.00 0.11 0.02 0.03 0.18 0.03 -0.11 -0.23 -0.02 21 1 0.08 0.11 0.05 0.05 0.03 0.05 -0.10 -0.18 0.00 22 6 -0.02 0.00 0.05 0.01 0.04 0.00 -0.01 -0.02 -0.01 23 1 0.30 -0.02 -0.19 -0.05 -0.12 0.01 0.00 0.07 0.01 24 1 -0.11 0.29 -0.33 -0.06 -0.25 0.02 0.03 0.07 0.01 25 6 0.00 -0.02 0.00 0.02 0.06 -0.02 -0.02 -0.05 0.02 26 1 0.04 0.20 -0.03 -0.13 -0.30 0.04 0.12 0.23 -0.03 27 1 0.01 0.04 -0.04 0.01 -0.21 0.13 -0.01 0.20 -0.12 28 6 -0.02 0.01 -0.02 -0.03 -0.01 0.01 0.06 0.00 0.00 29 1 0.15 -0.04 0.03 0.10 -0.05 0.07 -0.17 0.08 -0.07 30 1 -0.03 0.01 -0.03 0.17 0.03 -0.05 -0.16 -0.01 0.07 31 6 -0.01 -0.01 0.10 0.00 0.00 -0.03 -0.02 0.00 -0.01 32 6 0.07 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 33 6 -0.05 -0.01 -0.04 0.02 0.01 0.00 -0.02 0.00 0.00 34 6 -0.05 -0.01 -0.04 0.03 0.01 0.00 0.04 0.01 -0.01 35 1 -0.17 -0.04 -0.19 -0.04 0.00 0.01 -0.03 0.00 0.01 36 6 0.07 0.02 -0.01 0.00 0.00 0.03 0.02 0.01 0.01 37 1 0.10 0.01 -0.13 -0.12 -0.01 0.07 0.01 0.00 -0.02 38 6 -0.01 0.01 0.10 0.00 0.00 -0.04 0.01 0.02 -0.01 39 1 0.10 0.02 -0.13 -0.13 -0.03 0.07 -0.11 -0.03 0.06 40 1 -0.17 -0.06 -0.19 -0.04 -0.01 0.01 -0.03 -0.01 -0.03 82 83 84 A A A Frequencies -- 1538.1513 1566.6693 1594.0283 Red. masses -- 1.6688 1.8264 1.8723 Frc consts -- 2.3262 2.6412 2.8029 %ModelSys -- 29.6515 5.0905 13.8237 %RealSys -- 70.3485 94.9095 86.1763 IR Inten -- 1.6538 0.2685 1.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.07 0.10 -0.03 0.02 -0.05 0.02 2 1 0.16 0.16 -0.03 -0.24 -0.25 0.09 0.02 0.13 0.01 3 1 0.07 0.11 -0.04 -0.21 -0.26 0.04 0.03 0.00 -0.07 4 6 0.02 0.01 -0.01 -0.04 -0.03 0.02 -0.04 0.13 0.00 5 1 -0.07 -0.02 0.00 0.10 0.09 -0.01 0.11 -0.33 0.00 6 1 0.03 0.00 0.06 -0.07 0.01 -0.09 0.10 -0.32 0.00 7 6 -0.04 0.02 0.01 0.09 -0.04 -0.01 0.01 -0.04 -0.01 8 1 0.12 -0.07 0.00 -0.22 0.10 0.01 -0.06 0.11 -0.01 9 1 0.15 -0.07 -0.03 -0.27 0.13 0.03 -0.03 -0.02 0.06 10 6 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.06 -0.04 0.00 11 1 0.04 -0.03 -0.05 0.03 0.00 0.07 -0.17 0.09 0.01 12 1 0.00 -0.06 0.01 0.07 0.05 -0.02 -0.14 0.09 0.00 13 6 0.04 -0.03 0.00 -0.09 0.03 0.00 -0.05 0.05 0.00 14 1 -0.16 0.08 0.02 0.21 -0.11 0.05 0.20 -0.09 -0.03 15 1 -0.10 0.09 -0.01 0.24 -0.07 -0.01 0.13 -0.11 0.01 16 6 0.03 0.04 -0.01 0.06 -0.01 0.00 -0.05 -0.06 0.01 17 1 -0.14 -0.06 0.08 -0.10 -0.08 -0.03 0.18 0.05 -0.08 18 1 -0.09 -0.12 0.00 -0.15 -0.01 0.02 0.14 0.16 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.05 0.01 0.05 0.07 0.00 20 1 0.07 0.02 -0.02 -0.07 -0.15 -0.02 -0.18 -0.22 0.01 21 1 -0.01 0.05 -0.04 -0.08 -0.14 0.00 -0.04 -0.19 0.03 22 6 -0.02 -0.04 0.01 -0.02 -0.04 0.00 0.01 0.03 -0.02 23 1 0.10 0.13 -0.03 0.04 0.11 -0.01 -0.09 -0.05 0.03 24 1 0.01 0.18 -0.05 0.03 0.11 0.00 0.01 -0.12 0.09 25 6 0.04 -0.02 -0.02 0.03 -0.05 0.00 -0.01 -0.08 0.02 26 1 -0.12 0.04 0.00 -0.05 0.19 -0.02 0.08 0.26 -0.04 27 1 0.04 0.00 0.09 0.04 0.09 0.02 -0.01 0.22 -0.08 28 6 -0.11 0.07 0.02 -0.09 0.06 0.01 0.04 0.02 0.00 29 1 0.30 -0.17 0.01 0.24 -0.13 0.00 -0.07 0.05 -0.06 30 1 0.42 -0.16 -0.08 0.25 -0.13 -0.06 -0.04 -0.04 0.04 31 6 -0.02 -0.03 -0.05 0.02 -0.01 0.02 -0.07 0.00 -0.02 32 6 0.03 0.01 0.06 0.03 0.01 -0.02 0.02 0.00 0.04 33 6 0.08 0.01 -0.03 0.05 0.01 -0.01 0.03 0.00 -0.02 34 6 0.04 0.01 -0.03 -0.07 -0.01 0.03 0.05 0.01 -0.04 35 1 -0.17 -0.03 -0.07 0.04 0.00 -0.02 -0.14 -0.02 -0.06 36 6 0.00 0.01 0.06 -0.04 -0.01 0.00 0.04 0.01 0.04 37 1 -0.32 -0.04 0.15 -0.06 -0.01 0.04 -0.14 -0.02 0.05 38 6 -0.04 -0.01 -0.05 0.01 -0.02 -0.01 -0.06 -0.02 -0.01 39 1 -0.25 -0.06 0.11 0.15 0.03 -0.08 -0.19 -0.05 0.07 40 1 -0.16 -0.05 -0.04 0.03 0.01 0.05 -0.14 -0.04 -0.08 85 86 88 A A A Frequencies -- 1625.0701 1640.3890 1689.5478 Red. masses -- 2.0258 2.7165 2.1833 Frc consts -- 3.1521 4.3068 3.6720 %ModelSys -- 2.6411 35.5789 0.2913 %RealSys -- 97.3589 64.4211 99.7087 IR Inten -- 0.2640 4.7251 0.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.11 0.13 -0.03 0.01 0.04 -0.01 2 1 0.00 0.07 0.00 -0.24 -0.26 0.11 -0.04 -0.07 0.01 3 1 0.04 0.01 -0.04 -0.21 -0.25 0.02 -0.04 -0.02 0.01 4 6 -0.05 0.11 0.00 0.00 -0.10 0.02 0.04 -0.08 0.00 5 1 0.11 -0.27 0.00 -0.02 0.25 0.00 -0.09 0.19 0.00 6 1 0.06 -0.23 -0.01 -0.09 0.12 -0.03 -0.01 0.13 0.01 7 6 0.07 -0.06 -0.01 0.01 0.01 0.00 -0.14 0.07 0.00 8 1 -0.19 0.13 0.01 -0.01 -0.04 0.00 0.28 -0.12 -0.03 9 1 -0.16 0.05 0.04 -0.05 0.04 -0.02 0.26 -0.09 0.00 10 6 -0.01 -0.01 0.00 -0.05 0.02 0.00 0.15 -0.07 0.00 11 1 0.01 0.01 0.05 0.12 -0.06 0.00 -0.36 0.18 -0.04 12 1 0.03 0.04 -0.01 0.10 -0.05 0.00 -0.29 0.11 0.01 13 6 -0.09 0.02 0.00 0.04 -0.03 0.00 -0.10 0.06 0.01 14 1 0.12 -0.09 0.04 -0.10 0.05 0.01 0.20 -0.11 -0.02 15 1 0.21 -0.06 -0.01 -0.09 0.06 0.00 0.19 -0.13 0.01 16 6 0.14 0.06 -0.01 0.00 0.02 0.00 0.02 -0.02 0.01 17 1 -0.26 -0.13 0.05 -0.03 0.01 0.02 0.02 -0.03 -0.03 18 1 -0.32 -0.19 0.03 -0.01 -0.04 0.00 -0.02 0.04 0.01 19 6 -0.05 -0.06 0.01 -0.02 -0.04 0.00 0.03 0.07 0.01 20 1 0.19 0.21 -0.02 0.05 0.10 0.01 -0.05 -0.14 -0.02 21 1 0.00 0.13 -0.03 0.04 0.09 0.00 -0.07 -0.13 -0.01 22 6 -0.01 -0.05 0.01 0.01 0.03 0.00 -0.03 -0.11 0.00 23 1 0.09 0.09 -0.02 -0.03 -0.08 0.00 0.09 0.19 0.00 24 1 0.01 0.19 -0.08 -0.03 -0.09 -0.01 0.08 0.33 -0.01 25 6 0.00 0.12 -0.01 -0.03 0.02 0.01 0.00 0.09 -0.01 26 1 -0.04 -0.33 0.04 0.05 -0.05 0.00 -0.04 -0.21 0.03 27 1 -0.01 -0.22 0.06 -0.04 0.02 -0.02 0.00 -0.15 0.04 28 6 0.05 -0.05 0.00 0.12 -0.05 -0.01 0.02 -0.03 0.00 29 1 -0.10 0.04 0.03 -0.19 0.12 -0.03 -0.03 0.00 0.02 30 1 -0.10 0.09 0.01 -0.27 0.09 0.08 -0.06 0.05 0.00 31 6 -0.02 0.00 -0.03 -0.17 0.00 0.04 -0.02 0.00 0.01 32 6 0.00 0.00 0.03 0.07 0.01 0.04 0.00 0.00 0.00 33 6 -0.02 0.00 0.01 0.09 0.01 -0.08 0.01 0.00 -0.01 34 6 0.04 0.01 -0.03 0.04 0.01 -0.04 0.00 0.00 0.00 35 1 -0.06 -0.01 -0.01 -0.22 -0.04 -0.15 -0.01 0.00 -0.01 36 6 0.02 0.01 0.00 0.05 0.02 0.07 0.01 0.00 0.01 37 1 0.01 0.00 -0.01 -0.27 -0.03 0.08 -0.02 0.00 0.00 38 6 -0.03 0.00 0.03 -0.14 -0.07 -0.02 -0.02 -0.01 0.00 39 1 -0.10 -0.03 0.03 -0.17 -0.05 0.05 -0.01 0.00 0.00 40 1 -0.03 -0.01 -0.04 -0.24 -0.08 -0.12 -0.02 -0.01 -0.01 89 91 92 A A A Frequencies -- 1701.0752 2906.3422 2907.8823 Red. masses -- 2.3075 1.0678 1.0687 Frc consts -- 3.9341 5.3140 5.3245 %ModelSys -- 1.7977 0.0000 0.0006 %RealSys -- 98.2023 100.0000 99.9994 IR Inten -- 0.0569 0.0000 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 2 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.07 0.01 0.24 3 1 0.01 0.03 0.01 0.01 -0.01 0.00 0.16 -0.14 -0.11 4 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 5 1 -0.04 0.07 0.00 0.00 0.00 0.02 0.06 0.03 0.39 6 1 0.00 0.05 0.01 -0.02 -0.01 0.00 -0.35 -0.11 -0.03 7 6 -0.07 0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 8 1 0.15 -0.06 -0.02 0.00 0.00 0.04 0.02 -0.01 0.45 9 1 0.14 -0.06 0.00 0.01 0.03 -0.01 0.17 0.39 -0.12 10 6 0.10 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 11 1 -0.21 0.11 0.00 0.03 0.06 -0.02 0.06 0.11 -0.05 12 1 -0.17 0.09 0.00 0.00 0.01 0.09 0.01 0.01 0.18 13 6 -0.10 0.04 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.13 -0.10 0.00 0.12 0.23 -0.10 0.03 0.05 -0.02 15 1 0.18 -0.09 0.00 0.01 0.02 0.29 0.00 0.01 0.07 16 6 0.11 0.06 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 17 1 -0.14 -0.06 0.03 0.15 -0.35 -0.10 0.00 0.01 0.00 18 1 -0.23 -0.14 0.02 0.03 0.01 0.42 0.00 0.00 -0.01 19 6 -0.07 -0.13 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.01 20 1 0.16 0.30 0.02 0.19 -0.13 0.43 -0.03 0.02 -0.07 21 1 0.08 0.22 0.02 -0.41 0.18 0.10 0.07 -0.03 -0.02 22 6 0.05 0.16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 -0.12 -0.26 0.00 0.09 -0.03 0.11 -0.06 0.02 -0.08 24 1 -0.10 -0.43 0.04 -0.10 0.03 0.05 0.08 -0.02 -0.04 25 6 -0.01 -0.11 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 26 1 0.05 0.23 -0.03 0.00 0.00 0.01 -0.03 -0.02 -0.17 27 1 -0.01 0.18 -0.05 -0.02 0.00 0.00 0.16 0.00 0.02 28 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 29 1 0.01 0.01 -0.03 0.01 0.01 -0.01 -0.05 -0.09 0.06 30 1 0.04 -0.05 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.12 31 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 93 94 95 A A A Frequencies -- 2908.2243 2910.1202 2912.0617 Red. masses -- 1.0700 1.0709 1.0734 Frc consts -- 5.3321 5.3432 5.3631 %ModelSys -- 0.0012 0.0002 0.0016 %RealSys -- 99.9988 99.9998 99.9984 IR Inten -- 0.0064 0.0035 0.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 -0.02 2 1 0.03 0.01 0.10 -0.04 -0.01 -0.13 0.15 0.03 0.50 3 1 0.06 -0.06 -0.04 -0.09 0.08 0.06 0.35 -0.31 -0.23 4 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 5 1 0.02 0.01 0.15 -0.02 -0.01 -0.12 0.03 0.01 0.15 6 1 -0.13 -0.04 -0.01 0.11 0.03 0.01 -0.13 -0.03 -0.01 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 8 1 0.01 0.00 0.15 0.00 0.00 -0.01 -0.02 0.01 -0.40 9 1 0.06 0.13 -0.04 0.00 -0.01 0.00 -0.15 -0.36 0.10 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 11 1 0.00 0.01 0.00 0.07 0.13 -0.06 -0.04 -0.08 0.03 12 1 0.00 0.00 0.02 0.01 0.02 0.21 -0.01 -0.01 -0.13 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 -0.01 -0.01 14 1 -0.02 -0.05 0.02 0.22 0.41 -0.18 0.06 0.11 -0.05 15 1 0.00 0.00 -0.06 0.03 0.04 0.51 0.01 0.01 0.13 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.02 0.05 0.01 0.02 -0.08 -0.02 0.02 -0.05 -0.01 18 1 0.00 0.00 -0.06 0.01 0.00 0.09 0.00 0.00 0.06 19 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.01 20 1 -0.01 0.01 -0.02 -0.15 0.10 -0.33 -0.04 0.02 -0.08 21 1 0.01 -0.01 0.00 0.33 -0.14 -0.08 0.08 -0.03 -0.02 22 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.11 -0.04 0.14 -0.08 0.03 -0.11 -0.02 0.01 -0.02 24 1 -0.14 0.04 0.07 0.10 -0.03 -0.05 0.02 -0.01 -0.01 25 6 0.04 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 26 1 0.08 0.05 0.52 0.01 0.01 0.08 0.00 0.00 0.01 27 1 -0.49 -0.01 -0.05 -0.07 0.00 -0.01 0.00 0.00 0.00 28 6 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.16 0.28 -0.21 0.04 0.07 -0.05 0.00 0.00 0.00 30 1 0.11 0.07 0.37 0.03 0.02 0.09 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 97 98 A A A Frequencies -- 2913.7652 2915.6770 2916.4633 Red. masses -- 1.0743 1.0754 1.0758 Frc consts -- 5.3738 5.3863 5.3915 %ModelSys -- 0.0014 0.0001 0.0005 %RealSys -- 99.9986 99.9999 99.9995 IR Inten -- 0.0278 0.0005 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 2 1 0.00 0.00 0.01 -0.03 -0.01 -0.10 0.10 0.02 0.33 3 1 0.00 0.00 0.00 -0.07 0.07 0.05 0.24 -0.23 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.04 5 1 0.00 0.00 0.00 0.02 0.01 0.12 -0.08 -0.03 -0.50 6 1 0.00 0.00 0.00 -0.11 -0.04 -0.01 0.51 0.16 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.22 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.22 -0.06 10 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 -0.05 -0.10 0.04 0.04 0.07 -0.03 12 1 0.00 0.00 -0.02 -0.01 -0.01 -0.17 0.01 0.01 0.12 13 6 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.01 14 1 -0.03 -0.05 0.02 -0.13 -0.22 0.10 -0.06 -0.11 0.05 15 1 0.00 -0.01 -0.07 -0.01 -0.02 -0.25 -0.01 -0.01 -0.12 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.01 0.01 -0.01 17 1 0.02 -0.05 -0.01 0.21 -0.48 -0.13 0.05 -0.11 -0.03 18 1 0.00 0.00 0.05 0.04 0.02 0.53 0.01 0.00 0.12 19 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 20 1 0.02 -0.01 0.04 -0.10 0.06 -0.22 -0.02 0.01 -0.03 21 1 -0.03 0.01 0.01 0.23 -0.09 -0.06 0.03 -0.01 -0.01 22 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.11 0.04 -0.14 -0.08 0.03 -0.10 -0.02 0.01 -0.03 24 1 0.14 -0.04 -0.07 0.09 -0.03 -0.04 0.03 -0.01 -0.01 25 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 26 1 -0.06 -0.04 -0.36 0.01 0.01 0.09 0.01 0.00 0.03 27 1 0.38 0.00 0.04 -0.08 0.00 -0.01 -0.03 0.00 0.00 28 6 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.23 0.42 -0.31 -0.02 -0.04 0.03 -0.01 -0.01 0.01 30 1 0.15 0.10 0.53 -0.01 -0.01 -0.04 0.00 0.00 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 100 101 A A A Frequencies -- 2922.4649 2924.2530 2978.4683 Red. masses -- 1.0783 1.0776 1.1155 Frc consts -- 5.4260 5.4293 5.8305 %ModelSys -- 0.0001 0.0002 0.0001 %RealSys -- 99.9999 99.9998 99.9999 IR Inten -- 0.0001 0.0000 0.0003 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 0.01 2 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 3 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.04 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 5 1 -0.01 0.00 -0.04 0.01 0.00 0.04 -0.02 -0.01 -0.11 6 1 0.06 0.02 0.00 -0.07 -0.02 -0.01 -0.11 -0.03 -0.01 7 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.14 -0.01 0.00 -0.18 0.00 0.00 -0.04 9 1 0.05 0.13 -0.04 -0.07 -0.17 0.05 0.02 0.04 -0.01 10 6 0.01 0.02 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 11 1 -0.11 -0.23 0.10 0.18 0.35 -0.15 -0.02 -0.04 0.02 12 1 -0.02 -0.03 -0.37 0.03 0.05 0.61 0.00 0.01 0.03 13 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.01 0.03 -0.04 14 1 0.05 0.10 -0.04 -0.09 -0.16 0.07 -0.16 -0.29 0.14 15 1 0.01 0.01 0.12 -0.01 -0.01 -0.18 0.02 0.02 0.34 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.05 -0.06 17 1 0.01 -0.04 -0.01 0.04 -0.08 -0.02 -0.22 0.53 0.17 18 1 0.00 0.00 0.04 0.00 0.00 0.05 0.03 0.04 0.58 19 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.08 0.06 -0.17 -0.04 0.03 -0.10 -0.01 0.00 -0.01 21 1 0.18 -0.08 -0.04 0.11 -0.05 -0.03 0.00 -0.01 0.00 22 6 0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 23 1 0.34 -0.13 0.44 0.23 -0.09 0.29 0.02 -0.01 0.02 24 1 -0.40 0.11 0.18 -0.25 0.07 0.11 0.02 0.00 -0.01 25 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 26 1 -0.03 -0.03 -0.20 -0.02 -0.01 -0.11 0.01 0.01 0.05 27 1 0.22 0.01 0.02 0.12 0.00 0.01 0.05 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 30 1 0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 103 104 A A A Frequencies -- 2978.5456 2978.7341 2979.0551 Red. masses -- 1.1154 1.1175 1.1140 Frc consts -- 5.8305 5.8418 5.8250 %ModelSys -- 0.0021 0.0004 0.0022 %RealSys -- 99.9979 99.9996 99.9978 IR Inten -- 0.0091 0.0014 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.07 0.01 0.28 0.00 0.00 0.02 0.01 0.00 0.05 3 1 -0.20 0.19 0.14 -0.01 0.01 0.01 -0.03 0.03 0.02 4 6 -0.06 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 0.04 0.54 0.00 0.00 0.02 0.01 0.00 0.04 6 1 0.55 0.18 0.07 0.02 0.01 0.00 0.04 0.01 0.00 7 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 -0.01 0.25 0.00 0.00 -0.01 0.00 0.00 -0.05 9 1 -0.10 -0.23 0.08 0.00 0.00 0.00 0.02 0.04 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.04 0.02 0.01 0.03 -0.01 0.02 0.04 -0.02 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 13 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.02 14 1 -0.04 -0.07 0.03 0.07 0.13 -0.06 0.06 0.11 -0.05 15 1 0.00 0.00 0.08 0.00 -0.01 -0.16 0.00 -0.01 -0.14 16 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 0.09 0.03 -0.06 0.12 0.04 -0.01 0.03 0.01 18 1 0.01 0.01 0.10 0.00 0.01 0.13 0.00 0.00 0.03 19 6 0.00 0.00 0.00 -0.07 0.03 -0.03 -0.03 0.02 -0.02 20 1 -0.02 0.01 -0.03 0.23 -0.16 0.48 0.11 -0.07 0.23 21 1 -0.03 0.01 0.01 0.54 -0.23 -0.11 0.23 -0.10 -0.05 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 23 1 -0.01 0.00 -0.01 0.05 -0.01 0.06 0.10 -0.04 0.13 24 1 -0.01 0.00 0.01 0.08 -0.03 -0.04 0.20 -0.06 -0.09 25 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.05 -0.01 -0.05 26 1 0.00 0.00 0.00 -0.06 -0.03 -0.29 0.10 0.06 0.50 27 1 0.00 0.00 0.00 -0.32 0.00 -0.04 0.53 0.01 0.07 28 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.04 29 1 0.00 0.00 0.00 0.05 0.09 -0.07 -0.12 -0.22 0.17 30 1 0.00 0.00 0.00 -0.03 -0.02 -0.11 0.07 0.05 0.26 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 106 107 A A A Frequencies -- 2979.8206 2982.1190 2982.6011 Red. masses -- 1.1170 1.1195 1.1216 Frc consts -- 5.8438 5.8655 5.8787 %ModelSys -- 0.0035 0.0003 0.0046 %RealSys -- 99.9965 99.9997 99.9954 IR Inten -- 0.0186 0.0016 0.0241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.00 0.00 0.00 0.01 -0.03 -0.06 2 1 -0.11 -0.03 -0.41 0.01 0.00 0.04 0.12 0.04 0.45 3 1 0.28 -0.26 -0.20 -0.02 0.02 0.02 -0.29 0.27 0.21 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.04 5 1 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.08 -0.03 -0.40 6 1 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.36 -0.11 -0.05 7 6 0.02 0.04 -0.06 0.00 0.00 0.00 0.01 0.03 -0.04 8 1 0.02 -0.03 0.55 0.00 0.00 0.01 0.02 -0.02 0.35 9 1 -0.20 -0.48 0.16 0.00 -0.01 0.00 -0.12 -0.29 0.10 10 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 11 1 -0.05 -0.08 0.04 -0.04 -0.09 0.04 -0.04 -0.06 0.03 12 1 0.01 0.00 0.06 0.00 0.01 0.06 0.01 0.00 0.04 13 6 0.00 0.00 0.00 0.02 0.03 -0.07 0.00 0.00 0.01 14 1 0.01 0.02 -0.01 -0.24 -0.44 0.21 0.02 0.04 -0.02 15 1 0.00 0.00 -0.02 0.01 0.03 0.56 0.00 0.00 -0.05 16 6 0.00 0.00 0.00 -0.01 0.03 0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.12 -0.28 -0.09 -0.01 0.02 0.01 18 1 0.00 0.00 0.00 -0.01 -0.02 -0.35 0.00 0.00 0.03 19 6 -0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 20 1 0.02 -0.01 0.04 0.10 -0.07 0.21 0.00 0.00 -0.01 21 1 0.05 -0.02 -0.01 0.21 -0.09 -0.04 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 24 1 0.01 0.00 0.00 0.05 -0.02 -0.02 -0.02 0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.01 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 27 1 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.03 0.02 -0.04 -0.08 0.06 -0.01 -0.02 0.02 30 1 0.01 0.01 0.03 0.03 0.02 0.10 0.01 0.00 0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 109 110 A A A Frequencies -- 2982.8802 2989.8594 2999.3314 Red. masses -- 1.1220 1.1201 1.1189 Frc consts -- 5.8818 5.8992 5.9304 %ModelSys -- 0.0078 0.0001 0.0007 %RealSys -- 99.9922 99.9999 99.9993 IR Inten -- 0.0408 0.0001 0.0001 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 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.01 -0.01 -0.01 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 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 6 1 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 8 1 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 -0.01 0.10 9 1 0.01 0.02 -0.01 -0.02 -0.04 0.01 -0.03 -0.10 0.04 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.05 0.07 11 1 0.00 0.01 0.00 0.05 0.10 -0.05 0.33 0.64 -0.31 12 1 0.00 0.00 0.00 0.00 -0.01 -0.11 -0.01 -0.02 -0.54 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 0.03 0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.08 0.04 15 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.01 0.00 0.09 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.04 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 19 6 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 20 1 -0.03 0.02 -0.06 -0.07 0.05 -0.14 0.01 -0.01 0.02 21 1 -0.05 0.02 0.01 -0.16 0.06 0.03 0.02 -0.01 0.00 22 6 0.01 0.00 0.00 -0.09 0.03 -0.01 0.02 -0.01 0.00 23 1 -0.03 0.01 -0.04 0.36 -0.14 0.43 -0.06 0.02 -0.07 24 1 -0.07 0.02 0.03 0.64 -0.18 -0.27 -0.13 0.04 0.05 25 6 0.03 0.00 0.03 0.02 0.00 0.01 0.00 0.00 0.00 26 1 -0.07 -0.03 -0.31 -0.03 -0.02 -0.14 0.00 0.00 0.01 27 1 -0.30 -0.01 -0.04 -0.16 0.01 -0.03 0.01 0.00 0.00 28 6 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.24 -0.44 0.35 0.01 0.02 -0.01 0.00 0.00 0.00 30 1 0.16 0.09 0.60 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 216.18780 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2937.411883625.813275711.89745 X 0.99967 0.02553 -0.00095 Y -0.02553 0.99967 0.00167 Z 0.00100 -0.00164 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) 0.02949 0.02389 0.01516 Rotational constants (GHZ): 0.61440 0.49775 0.31596 Zero-point vibrational energy 963122.4 (Joules/Mol) 230.19177 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.88 119.79 133.78 185.53 196.89 (Kelvin) 215.93 264.12 316.90 369.58 394.68 425.17 441.65 493.57 508.81 552.46 588.47 602.07 663.38 679.38 701.15 712.60 858.38 957.01 999.90 1075.13 1097.61 1144.16 1167.37 1168.68 1189.41 1215.21 1227.04 1244.81 1251.97 1272.98 1282.48 1355.39 1383.96 1395.95 1401.39 1410.73 1429.62 1443.56 1461.58 1475.77 1485.08 1496.84 1508.09 1521.36 1525.90 1683.41 1745.27 1781.14 1792.49 1808.81 1827.65 1850.31 1858.87 1871.53 1875.13 1914.96 1920.13 1931.42 1951.47 1989.27 1996.91 2025.12 2036.12 2037.80 2049.73 2060.36 2070.21 2075.36 2088.61 2093.12 2104.69 2117.17 2125.61 2127.99 2170.05 2196.88 2213.05 2254.08 2293.45 2338.11 2360.15 2393.30 2430.88 2447.46 2470.46 4181.57 4183.79 4184.28 4187.01 4189.80 4192.25 4195.00 4196.13 4204.77 4207.34 4285.35 4285.46 4285.73 4286.19 4287.29 4290.60 4291.29 4291.69 4301.74 4315.36 4578.73 4580.55 4603.72 4606.34 Zero-point correction= 0.366834 (Hartree/Particle) Thermal correction to Energy= 0.381565 Thermal correction to Enthalpy= 0.382509 Thermal correction to Gibbs Free Energy= 0.325963 Sum of electronic and zero-point Energies= -231.859758 Sum of electronic and thermal Energies= -231.845026 Sum of electronic and thermal Enthalpies= -231.844082 Sum of electronic and thermal Free Energies= -231.900629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.436 60.246 119.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.016 Rotational 0.889 2.981 32.475 Vibrational 237.658 54.284 44.520 Vibration 1 0.595 1.978 4.875 Vibration 2 0.600 1.961 3.813 Vibration 3 0.602 1.954 3.596 Vibration 4 0.611 1.924 2.962 Vibration 5 0.614 1.917 2.848 Vibration 6 0.618 1.903 2.671 Vibration 7 0.631 1.862 2.292 Vibration 8 0.647 1.810 1.957 Vibration 9 0.666 1.751 1.683 Vibration 10 0.677 1.721 1.569 Vibration 11 0.690 1.682 1.442 Vibration 12 0.697 1.660 1.379 Vibration 13 0.722 1.589 1.198 Vibration 14 0.730 1.568 1.150 Vibration 15 0.753 1.504 1.023 Vibration 16 0.773 1.451 0.930 Vibration 17 0.781 1.430 0.897 Vibration 18 0.819 1.336 0.763 Vibration 19 0.829 1.312 0.731 Vibration 20 0.843 1.278 0.691 Vibration 21 0.851 1.260 0.670 Vibration 22 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.116892-149 -149.932215 -345.231684 Total V=0 0.629976D+19 18.799324 43.287043 Vib (Bot) 0.335090-164 -164.474839 -378.717312 Vib (Bot) 1 0.425675D+01 0.629078 1.448506 Vib (Bot) 2 0.247231D+01 0.393103 0.905153 Vib (Bot) 3 0.221013D+01 0.344419 0.793053 Vib (Bot) 4 0.158139D+01 0.199039 0.458305 Vib (Bot) 5 0.148715D+01 0.172356 0.396864 Vib (Bot) 6 0.135103D+01 0.130665 0.300867 Vib (Bot) 7 0.109275D+01 0.038521 0.088697 Vib (Bot) 8 0.897974D+00 -0.046736 -0.107615 Vib (Bot) 9 0.757292D+00 -0.120737 -0.278006 Vib (Bot) 10 0.702963D+00 -0.153067 -0.352451 Vib (Bot) 11 0.645178D+00 -0.190321 -0.438230 Vib (Bot) 12 0.617094D+00 -0.209649 -0.482734 Vib (Bot) 13 0.540228D+00 -0.267423 -0.615764 Vib (Bot) 14 0.520471D+00 -0.283603 -0.653021 Vib (Bot) 15 0.469558D+00 -0.328310 -0.755962 Vib (Bot) 16 0.432883D+00 -0.363630 -0.837289 Vib (Bot) 17 0.420106D+00 -0.376641 -0.867248 Vib (Bot) 18 0.368572D+00 -0.433478 -0.998120 Vib (Bot) 19 0.356554D+00 -0.447874 -1.031269 Vib (Bot) 20 0.341028D+00 -0.467210 -1.075792 Vib (Bot) 21 0.333226D+00 -0.477261 -1.098935 Vib (Bot) 22 0.251157D+00 -0.600055 -1.381678 Vib (V=0) 0.180593D+05 4.256700 9.801414 Vib (V=0) 1 0.478601D+01 0.679974 1.565698 Vib (V=0) 2 0.302236D+01 0.480347 1.106039 Vib (V=0) 3 0.276599D+01 0.441850 1.017397 Vib (V=0) 4 0.215855D+01 0.334163 0.769438 Vib (V=0) 5 0.206896D+01 0.315752 0.727045 Vib (V=0) 6 0.194058D+01 0.287932 0.662989 Vib (V=0) 7 0.170171D+01 0.230885 0.531632 Vib (V=0) 8 0.152779D+01 0.184064 0.423824 Vib (V=0) 9 0.140746D+01 0.148437 0.341790 Vib (V=0) 10 0.136265D+01 0.134383 0.309428 Vib (V=0) 11 0.131624D+01 0.119336 0.274782 Vib (V=0) 12 0.129423D+01 0.112012 0.257918 Vib (V=0) 13 0.123610D+01 0.092054 0.211963 Vib (V=0) 14 0.122173D+01 0.086974 0.200266 Vib (V=0) 15 0.118592D+01 0.074055 0.170518 Vib (V=0) 16 0.116135D+01 0.064964 0.149585 Vib (V=0) 17 0.115306D+01 0.061852 0.142420 Vib (V=0) 18 0.112116D+01 0.049669 0.114368 Vib (V=0) 19 0.111411D+01 0.046928 0.108056 Vib (V=0) 20 0.110523D+01 0.043452 0.100051 Vib (V=0) 21 0.110087D+01 0.041734 0.096097 Vib (V=0) 22 0.105954D+01 0.025115 0.057830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124940D+09 8.096702 18.643345 Rotational 0.279204D+07 6.445922 14.842283 charges assigned, ready to go IR Spectrum 3333222222222222 111111111111111111111111111111111111111111111111 2211999999999999 776666555554444444444444333333332222222100000000999999888888888777 66 5444444333322221111 0088998722111100 109642963207776554332110885433009875431765443210987764987654211964 96 998761085409752853298 4 2042902842642086 710305478789723522925658836251312607683017802663414022150535721537 55 757218944376470407933 9 XXXX X XXXXXXXXXXXXXXX X X XXXXXX X XXXXXXXXXXXXXXX XX XXXX XXX XX X X X X X X X X XX X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067947 -0.000006794 0.000047614 2 1 0.000000493 -0.000002031 -0.000002527 3 1 -0.000010247 -0.000020468 0.000002905 4 6 0.000021415 -0.000005122 0.000001243 5 1 0.000010853 -0.000005042 -0.000006416 6 1 0.000004558 0.000013807 -0.000008027 7 6 0.000021427 0.000001355 0.000037102 8 1 -0.000003772 0.000011883 -0.000011335 9 1 0.000009247 0.000000130 -0.000017383 10 6 -0.000009707 -0.000016727 -0.000004643 11 1 -0.000001008 -0.000006398 -0.000009840 12 1 0.000007452 0.000004093 0.000000720 13 6 0.000014499 0.000009055 -0.000003510 14 1 0.000006281 -0.000002902 0.000003525 15 1 0.000005422 -0.000004846 0.000000269 16 6 -0.000002455 -0.000008897 -0.000000456 17 1 0.000005639 -0.000001517 -0.000001964 18 1 0.000010203 -0.000006984 -0.000000431 19 6 0.000019704 -0.000012538 0.000003358 20 1 0.000008345 0.000005207 -0.000006790 21 1 0.000005401 -0.000006655 -0.000004440 22 6 -0.000014586 -0.000004294 -0.000000845 23 1 0.000013967 -0.000002244 -0.000001380 24 1 0.000013840 -0.000008366 0.000001372 25 6 -0.000016467 0.000001155 -0.000000500 26 1 0.000002616 0.000008552 0.000003932 27 1 0.000000613 -0.000014402 -0.000005726 28 6 0.000004034 0.000030114 -0.000029099 29 1 -0.000004014 0.000006842 0.000007933 30 1 0.000002361 0.000003123 0.000008848 31 6 -0.000006304 0.000012311 0.000016588 32 6 0.000096615 0.000021907 0.000021973 33 6 -0.000007290 0.000017234 0.000002319 34 6 -0.000063645 -0.000010649 -0.000067597 35 1 -0.000007436 0.000033842 -0.000038021 36 6 -0.000027301 0.000055384 0.000035129 37 1 -0.000011674 -0.000008278 -0.000006621 38 6 -0.000014416 -0.000087711 0.000008930 39 1 -0.000001704 0.000028329 -0.000006654 40 1 -0.000015012 -0.000021458 0.000030449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096615 RMS 0.000021322 Leave Link 716 at Fri Sep 25 15:13:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093698 RMS 0.000019333 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 --- 0.01744 0.02287 0.02426 0.02450 0.02930 Eigenvalues --- 0.03446 0.04434 0.06847 0.12302 0.13054 Eigenvalues --- 0.13848 0.18024 0.19169 0.21619 0.23081 Eigenvalues --- 0.23838 0.29056 0.34641 0.35738 0.35988 Eigenvalues --- 0.36518 0.37579 0.42003 0.42629 0.48334 Eigenvalues --- 0.71436 0.80001 1.06414 1.73926 2.40499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 58.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87478 0.00001 0.00000 -0.00001 -0.00001 2.87476 R2 2.88125 0.00001 0.00000 -0.00001 -0.00001 2.88125 R3 2.64314 0.00001 0.00000 -0.00003 -0.00003 2.64312 R4 2.64323 0.00000 0.00000 0.00003 0.00003 2.64326 R5 2.63714 0.00009 0.00000 0.00020 0.00020 2.63734 R6 2.05446 -0.00003 0.00000 -0.00009 -0.00009 2.05437 R7 2.63673 0.00001 0.00000 -0.00003 -0.00003 2.63670 R8 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R9 4.06047 0.00000 0.00000 -0.00003 -0.00003 4.06044 R10 2.64280 -0.00002 0.00000 -0.00011 -0.00011 2.64269 R11 2.05419 -0.00002 0.00000 -0.00006 -0.00006 2.05413 R12 2.64203 0.00005 0.00000 0.00015 0.00015 2.64217 R13 2.05429 -0.00002 0.00000 -0.00005 -0.00005 2.05424 A1 2.08969 0.00002 0.00000 -0.00002 -0.00002 2.08967 A2 2.09396 -0.00001 0.00000 -0.00002 -0.00002 2.09395 A3 2.08330 -0.00001 0.00000 -0.00001 -0.00001 2.08329 A4 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09927 A5 2.09911 0.00000 0.00000 0.00004 0.00004 2.09914 A6 2.08264 0.00000 0.00000 -0.00001 -0.00001 2.08263 A7 2.09707 0.00001 0.00000 0.00003 0.00003 2.09711 A8 2.10185 -0.00001 0.00000 -0.00001 -0.00001 2.10184 A9 2.08178 -0.00001 0.00000 -0.00003 -0.00003 2.08175 A10 2.09524 0.00001 0.00000 0.00005 0.00005 2.09528 A11 2.08223 0.00000 0.00000 -0.00001 -0.00001 2.08223 A12 2.10327 -0.00001 0.00000 -0.00004 -0.00004 2.10324 A13 2.09779 0.00002 0.00000 0.00003 0.00003 2.09781 A14 2.08360 0.00000 0.00000 0.00003 0.00003 2.08363 A15 2.09953 -0.00002 0.00000 -0.00007 -0.00007 2.09946 A16 2.09664 0.00003 0.00000 0.00003 0.00003 2.09668 A17 2.09113 -0.00001 0.00000 -0.00001 -0.00001 2.09112 A18 2.08524 -0.00002 0.00000 -0.00005 -0.00005 2.08519 D1 -2.85330 -0.00001 0.00000 0.00015 0.00015 -2.85314 D2 0.21740 0.00000 0.00000 0.00024 0.00024 0.21764 D3 0.09568 -0.00002 0.00000 -0.00013 -0.00013 0.09555 D4 -3.11681 -0.00001 0.00000 -0.00004 -0.00004 -3.11685 D5 2.85273 0.00001 0.00000 -0.00003 -0.00003 2.85270 D6 -0.21259 0.00001 0.00000 0.00004 0.00004 -0.21255 D7 -0.09578 0.00002 0.00000 0.00026 0.00026 -0.09551 D8 3.12210 0.00001 0.00000 0.00033 0.00033 3.12242 D9 0.00276 0.00000 0.00000 -0.00010 -0.00010 0.00266 D10 3.06971 0.00001 0.00000 -0.00001 -0.00001 3.06970 D11 -3.06860 -0.00001 0.00000 -0.00019 -0.00019 -3.06879 D12 -0.00165 0.00000 0.00000 -0.00011 -0.00011 -0.00176 D13 -0.00248 0.00000 0.00000 -0.00016 -0.00016 -0.00264 D14 -3.07186 -0.00001 0.00000 -0.00003 -0.00003 -3.07189 D15 3.06371 0.00000 0.00000 -0.00022 -0.00022 3.06349 D16 -0.00567 0.00000 0.00000 -0.00009 -0.00009 -0.00576 D17 2.88743 0.00002 0.00000 0.00003 0.00003 2.88746 D18 -0.10114 0.00002 0.00000 0.00021 0.00021 -0.10093 D19 -0.17861 0.00001 0.00000 -0.00006 -0.00006 -0.17866 D20 3.11601 0.00001 0.00000 0.00012 0.00012 3.11613 D21 -2.88799 -0.00002 0.00000 0.00010 0.00010 -2.88789 D22 0.10107 -0.00002 0.00000 -0.00008 -0.00008 0.10099 D23 0.18073 -0.00002 0.00000 -0.00003 -0.00003 0.18070 D24 -3.11340 -0.00001 0.00000 -0.00020 -0.00020 -3.11360 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000096 0.001200 YES Maximum MM Force 0.000037 0.000450 YES RMS MM Force 0.000010 0.000300 YES Predicted change in Energy=-2.979174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5213 -DE/DX = 0.0 ! ! R2 R(28,31) 1.5247 -DE/DX = 0.0 ! ! R3 R(31,32) 1.3987 -DE/DX = 0.0 ! ! R4 R(31,33) 1.3987 -DE/DX = 0.0 ! ! R5 R(32,34) 1.3955 -DE/DX = 0.0001 ! ! R6 R(32,35) 1.0872 -DE/DX = 0.0 ! ! R7 R(33,36) 1.3953 -DE/DX = 0.0 ! ! R8 R(33,37) 1.0871 -DE/DX = 0.0 ! ! R9 R(33,40) 2.1487 -DE/DX = 0.0 ! ! R10 R(34,38) 1.3985 -DE/DX = 0.0 ! ! R11 R(34,39) 1.087 -DE/DX = 0.0 ! ! R12 R(36,38) 1.3981 -DE/DX = 0.0 ! ! R13 R(36,40) 1.0871 -DE/DX = 0.0 ! ! A1 A(28,31,32) 119.7303 -DE/DX = 0.0 ! ! A2 A(28,31,33) 119.9753 -DE/DX = 0.0 ! ! A3 A(32,31,33) 119.3644 -DE/DX = 0.0 ! ! A4 A(31,32,34) 120.2805 -DE/DX = 0.0 ! ! A5 A(31,32,35) 120.2699 -DE/DX = 0.0 ! ! A6 A(34,32,35) 119.3264 -DE/DX = 0.0 ! ! A7 A(31,33,36) 120.1534 -DE/DX = 0.0 ! ! A8 A(31,33,37) 120.4271 -DE/DX = 0.0 ! ! A9 A(36,33,37) 119.277 -DE/DX = 0.0 ! ! A10 A(32,34,38) 120.0482 -DE/DX = 0.0 ! ! A11 A(32,34,39) 119.3032 -DE/DX = 0.0 ! ! A12 A(38,34,39) 120.5087 -DE/DX = 0.0 ! ! A13 A(33,36,38) 120.1942 -DE/DX = 0.0 ! ! A14 A(33,36,40) 119.3813 -DE/DX = 0.0 ! ! A15 A(38,36,40) 120.2942 -DE/DX = 0.0 ! ! A16 A(1,38,34) 120.1288 -DE/DX = 0.0 ! ! A17 A(1,38,36) 119.8131 -DE/DX = 0.0 ! ! A18 A(34,38,36) 119.4753 -DE/DX = 0.0 ! ! D1 D(28,31,32,34) -163.4819 -DE/DX = 0.0 ! ! D2 D(28,31,32,35) 12.4559 -DE/DX = 0.0 ! ! D3 D(33,31,32,34) 5.4823 -DE/DX = 0.0 ! ! D4 D(33,31,32,35) -178.5799 -DE/DX = 0.0 ! ! D5 D(28,31,33,36) 163.4491 -DE/DX = 0.0 ! ! D6 D(28,31,33,37) -12.1804 -DE/DX = 0.0 ! ! D7 D(32,31,33,36) -5.4876 -DE/DX = 0.0 ! ! D8 D(32,31,33,37) 178.8829 -DE/DX = 0.0 ! ! D9 D(31,32,34,38) 0.158 -DE/DX = 0.0 ! ! D10 D(31,32,34,39) 175.8814 -DE/DX = 0.0 ! ! D11 D(35,32,34,38) -175.818 -DE/DX = 0.0 ! ! D12 D(35,32,34,39) -0.0946 -DE/DX = 0.0 ! ! D13 D(31,33,36,38) -0.1421 -DE/DX = 0.0 ! ! D14 D(31,33,36,40) -176.0047 -DE/DX = 0.0 ! ! D15 D(37,33,36,38) 175.5376 -DE/DX = 0.0 ! ! D16 D(37,33,36,40) -0.3251 -DE/DX = 0.0 ! ! D17 D(32,34,38,1) 165.4378 -DE/DX = 0.0 ! ! D18 D(32,34,38,36) -5.7948 -DE/DX = 0.0 ! ! D19 D(39,34,38,1) -10.2335 -DE/DX = 0.0 ! ! D20 D(39,34,38,36) 178.534 -DE/DX = 0.0 ! ! D21 D(33,36,38,1) -165.4696 -DE/DX = 0.0 ! ! D22 D(33,36,38,34) 5.791 -DE/DX = 0.0 ! ! D23 D(40,36,38,1) 10.355 -DE/DX = 0.0 ! ! D24 D(40,36,38,34) -178.3844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 25 15:13:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\Freq\ONIOM(B3LYP/6-31G(d):AMBER)\Mixed\C16H24\CSY0 7\25-Sep-2009\0\\#p oniom(b3lyp/6-31g(d):amber) freq=sortmodes geom=ch eck guess=read pop=full\\charges assigned, ready to go\\0,1\C,-0.00863 88926,0.8737739602,1.361811087\H,0.1190093858,-0.2055616256,1.26869703 03\H,-1.0396265552,1.0554581196,1.6676845066\C,0.2061250737,1.51352911 4,-0.0251793156\H,-0.018837704,2.5793987542,0.0286827752\H,-0.52443016 9,1.0653000455,-0.6998041463\C,1.6020396352,1.3225488282,-0.6598014794 \H,1.9156724192,0.284663101,-0.5391859167\H,1.50053682,1.5178595789,-1 .7282548421\C,2.6988484508,2.2593732138,-0.1138098383\H,2.9288017901,1 .9763659574,0.9069606199\H,2.3371412769,3.2883744639,-0.1291130146\C,3 .9987974724,2.173961309,-0.9295595854\H,3.7741408606,2.4404136758,-1.9 632478858\H,4.3582358494,1.1438891712,-0.9202755425\C,5.1293457937,3.1 022229253,-0.4345831149\H,5.9456029585,3.0192635896,-1.1533701852\H,4. 7890301334,4.1387838734,-0.4494318429\C,5.6996382878,2.7518052861,0.95 60731455\H,5.526607998,1.6921047035,1.1493798695\H,6.777782866,2.91766 93028,0.9464180684\C,5.1003160579,3.6012836651,2.0924628876\H,5.490107 9243,4.6180298952,2.0284864913\H,4.0268323061,3.665648326,1.9427387909 \C,5.4174898259,3.0248724331,3.4923201263\H,5.6557828874,1.9640870322, 3.407418365\H,6.2991061921,3.5271137415,3.8923888002\C,4.2531786515,3. 1659833818,4.4921050342\H,4.5413549123,2.7020447237,5.4361183215\H,4.0 770121158,4.2261799889,4.6790377431\C,2.9686240911,2.5127613375,3.9941 990601\C,2.9417996664,1.1367961405,3.7445257515\C,1.8998209879,3.30812 26961,3.5681418712\C,1.9165777168,0.5805091007,2.9784161233\H,3.753696 9073,0.5013204275,4.0894083124\C,0.8746088193,2.7525639349,2.801885975 \H,1.8942786007,4.3764989859,3.7690150621\C,0.9115324038,1.3990935794, 2.4534041257\H,1.9472694473,-0.4790682492,2.7376040797\H,0.0841116006, 3.3951397046,2.4224645177\\Version=EM64L-GDVRevH.01\HF=0.0161962\RMSD= 8.706e-09\RMSF=2.132e-05\ZeroPoint=0.3668339\Thermal=0.3815652\Dipole= 0.0875444,0.0302411,-0.1463898\DipoleDeriv=0.0443155,-0.0206171,-0.064 0822,-0.0225169,0.0633436,-0.0341081,-0.0919849,-0.0479934,0.0294693,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,-0.0130602,-0.0488938,-0.0691126,-0.0456093,0.0528671,-0.0309625,-0.0 33279,-0.0139713,0.1007228,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.0625329,0.0751224,0.0678375,0.0693428,-0.0492644,0.026963 6,-0.0151832,-0.0126652,-0.1572431,0.0116159,-0.0977309,0.0630435,-0.0 976548,-0.0012571,-0.0306468,0.1027425,-0.0259298,-0.0510026,-0.095247 7,-0.016214,0.0159208,-0.0132789,0.1217983,0.0437798,0.0441886,0.06866 11,-0.0661932,-0.0626839,0.0067311,0.0270523,-0.0037108,0.1288612,0.05 18329,0.0015533,0.0351612,-0.1088651,-0.0335756,0.0813332,-0.0737047,0 .0822562,-0.0068634,0.0286208,-0.0581658,0.0318116,0.0815267,0.0499433 ,-0.088456,0.0802374,-0.0815805,0.0020763,-0.0310949,0.0482345,-0.0390 041,-0.0957004,0.0651934,0.0048719,-0.0261173,0.0066039,-0.1179944,-0. 0482537,-0.013772,-0.036405,0.0949468,-0.0873097,0.0022345,0.0596259,0 .0081955,-0.0756619,0.0374149,0.1284233,0.0696215,0.0270015,0.0793208, 0.0143679,-0.0182021,0.0088735,-0.114744,-0.0415854,-0.0335653,-0.0506 959,0.0789162,-0.0210447,0.0872508,-0.0624985,0.0890793,-0.0031614,0.0 280393,-0.0791919,0.0214093,0.066421\Polar=58.066111,-4.624107,69.7939 912,21.8168323,7.6556282,36.9325768\PG=C01 [X(C16H24)]\NImag=0\\0.5697 0768,-0.01939318,0.59452584,0.02172691,0.00694398,0.58520428,-0.061472 25,0.02783869,-0.00406560,0.05278545,0.02978899,-0.29843740,-0.0198611 0,-0.03019853,0.29836568,-0.00390216,-0.01918240,-0.07468300,0.0052343 6,0.02073083,0.06411480,-0.27885495,0.03899353,0.06052458,0.00443389,0 .00060683,-0.00095579,0.27788616,0.03744508,-0.06348694,-0.01150294,0. 02465357,0.00351572,-0.00695555,-0.04008109,0.05232864,0.06056236,-0.0 1195192,-0.09246546,0.00030118,-0.00004287,0.00090987,-0.06428406,0.01 251796,0.08043195,-0.09036854,-0.01151539,0.01735728,0.00167834,0.0005 6925,-0.00429772,0.00428345,-0.01214402,0.02165132,0.56192902,-0.01870 186,-0.11707583,0.06840058,-0.00449577,-0.00255228,0.02342174,-0.00112 808,0.00488118,-0.00670171,0.01434329,0.57241070,0.03240935,0.06816236 ,-0.24224608,-0.00181382,-0.00108911,0.01013791,0.00014292,0.00037106, 0.00026134,-0.02914290,0.00435323,0.57763511,0.00189699,-0.00499607,-0 .00201073,0.00052045,0.00005321,0.00010464,-0.00024326,-0.00067420,-0. 00002881,-0.07430702,0.04975692,0.01356376,0.06487966,0.00074065,-0.00 221592,-0.00090742,0.00010412,-0.00000298,0.00002657,-0.00023026,-0.00 034580,0.00027173,0.04712598,-0.29267731,-0.00943753,-0.04981700,0.292 82708,-0.00673356,0.02298370,0.00955869,0.00012813,0.00001868,0.000022 75,0.00017596,0.00020299,-0.00035804,0.01269290,-0.00745173,-0.0689955 0,-0.01144872,0.01031069,0.05792839,0.00762583,0.00437472,0.00319866,- 0.00037770,0.00009232,-0.00027485,0.00012062,0.00032070,0.00036756,-0. 17513942,-0.06909467,-0.09426878,0.00889404,0.00155104,0.00645392,0.16 850259,0.01022495,0.00914535,0.00580158,0.00053488,-0.00015837,0.00047 786,-0.00011686,-0.00029432,-0.00017717,-0.06778343,-0.09946782,-0.059 59631,-0.01786110,-0.00301091,-0.01501707,0.07263866,0.08930670,-0.015 05164,-0.01081369,-0.00731848,-0.00007072,0.00040934,-0.00053105,0.000 16573,-0.00010942,-0.00093117,-0.09373205,-0.06090654,-0.16183739,0.00 223573,0.00032085,0.00298854,0.09885941,0.06340917,0.15483797,0.004102 04,-0.00183026,-0.00020905,-0.00036401,-0.00031632,0.00035543,0.000024 62,0.00011507,0.00007018,-0.24044795,0.01539462,0.06456664,0.00218030, 0.00050409,-0.00086897,-0.00810827,0.00273723,0.00696184,0.59167363,-0 .00748434,0.00155293,-0.00044259,-0.00066014,-0.00028503,0.00032192,0. 00010115,0.00031038,0.00016083,0.01897318,-0.08438325,-0.00568198,0.02 320725,0.00545219,-0.01096432,-0.00947355,0.00428409,0.00741256,0.0070 4620,0.56826849,0.01127514,-0.00449316,-0.00032663,0.00019684,0.000375 16,-0.00047130,0.00006376,0.00016298,0.00007207,0.08584913,-0.00705952 ,-0.11194044,-0.00218809,-0.00053197,0.00138817,-0.01498402,0.00473157 ,0.01308257,0.00553375,-0.01868257,0.54454329,-0.00086579,0.00017853,0 .00087442,-0.00028482,-0.00008745,0.00032249,0.00000298,-0.00000106,-0 .00000303,0.00043547,0.02197188,-0.00565426,0.00008194,0.00001615,0.00 019385,-0.00035553,0.00026821,-0.00010698,-0.09523041,0.06188630,-0.00 749473,0.08393172,0.00026656,-0.00002946,-0.00031601,-0.00008745,0.000 01181,0.00008799,-0.00000106,-0.00000081,0.00000079,0.00011516,0.00523 666,-0.00132260,0.00005489,-0.00000423,0.00010142,0.00010620,0.0000673 9,-0.00003727,0.06215369,-0.28194127,0.02648793,-0.06551062,0.28108850 ,0.00084793,-0.00050966,-0.00091850,0.00032249,0.00008799,-0.00028883, -0.00000303,0.00000079,0.00000118,-0.00014143,-0.01207177,0.00332174,0 .00018219,0.00001620,0.00039025,-0.00005822,0.00031908,-0.00014928,-0. 00661927,0.02388333,-0.05857731,0.00655121,-0.02730899,0.04842327,0.00 000900,0.00003923,0.00003214,-0.00000022,0.00000118,-0.00000205,0.0000 0073,0.00000022,-0.00000161,0.00973681,-0.00584351,0.02317561,-0.00016 524,0.00010331,0.00009866,-0.00134418,-0.00038691,0.00077958,-0.074110 52,0.00022750,-0.02118694,0.00071944,-0.00061040,-0.00712314,0.0656746 0,0.00007106,0.00019438,0.00010655,0.00000118,0.00000031,-0.00000256,0 .00000022,-0.00000043,-0.00000029,-0.00154027,0.00248819,-0.00413676,- 0.00006446,-0.00006812,-0.00049555,-0.00029893,-0.00022466,0.00031620, 0.00002954,-0.06830774,0.04201557,0.00036211,0.00296109,0.02453831,0.0 0097275,0.05555750,0.00002256,0.00003653,-0.00000641,-0.00000205,-0.00 000256,0.00000329,-0.00000161,-0.00000029,0.00000168,-0.00120655,0.001 00997,-0.00295787,0.00014915,-0.00012653,-0.00024125,0.00075311,0.0001 2267,-0.00023318,-0.02146171,0.04320559,-0.29374548,-0.00000215,0.0005 9927,0.00516224,0.02246286,-0.04525180,0.29357026,-0.00064402,-0.00033 142,0.00040615,0.00000015,0.00000376,-0.00000211,0.00000780,0.00000321 ,-0.00000475,-0.00368423,-0.00692995,-0.00601836,-0.00213186,0.0002610 4,0.00005346,-0.00002206,-0.00005643,0.00002073,-0.18765330,-0.0859342 8,-0.05028010,0.01280990,0.00456080,0.00593609,0.00290459,0.00175511,0 .00004489,0.58033004,-0.00040225,-0.00023001,0.00014708,0.00000376,-0. 00000019,-0.00000202,0.00000321,-0.00000113,-0.00000153,0.00234974,0.0 0391471,0.00399042,0.00035194,0.00011773,0.00017682,-0.00002507,0.0001 3439,-0.00007751,-0.08413038,-0.15101842,-0.03485763,-0.01808833,-0.00 646801,-0.00862213,0.00682004,0.00766268,0.00075282,0.00173896,0.57272 425,0.00042747,0.00030288,-0.00010122,-0.00000211,-0.00000202,-0.00000 266,-0.00000475,-0.00000153,0.00000010,0.00336928,0.00720421,0.0052430 6,0.00002611,-0.00002312,-0.00006463,0.00001129,-0.00014650,0.00007680 ,-0.04994345,-0.03514285,-0.09825202,0.00530334,0.00193605,0.00286939, -0.01753683,-0.01667352,-0.00138189,0.00806654,-0.02027799,0.55760141, -0.00035786,-0.00014067,0.00005803,0.00000307,0.00000351,-0.00000058,0 .00000315,0.00000087,-0.00000072,-0.00077913,0.00005101,-0.00045130,-0 .00001394,0.00000251,-0.00000365,0.00000350,0.00000115,0.00000202,0.00 074715,0.00853736,-0.01614949,-0.00026498,-0.00025301,0.00015061,0.000 24983,-0.00025763,-0.00007845,-0.07976467,0.00901136,-0.04718339,0.078 83989,-0.00014067,-0.00003589,0.00002178,0.00000351,0.00000127,-0.0000 0045,0.00000087,-0.00000038,-0.00000017,-0.00007581,-0.00013567,0.0001 2425,0.00000251,-0.00000220,0.00000075,0.00000115,-0.00000055,0.000000 53,0.00022840,0.00957660,-0.01689056,-0.00009098,-0.00034659,-0.000668 10,-0.00022886,0.00022853,0.00006117,0.00867401,-0.07766589,0.05962545 ,-0.00394870,0.06908757,0.00005803,0.00002178,0.00000793,-0.00000058,- 0.00000045,-0.00000138,-0.00000072,-0.00000017,-0.00000044,-0.00023371 ,-0.00013050,0.00004825,-0.00000365,0.00000075,-0.00000278,0.00000202, 0.00000053,0.00000009,-0.00010499,0.00073185,-0.00104482,-0.00012740,- 0.00034261,-0.00041569,-0.00012782,0.00011896,0.00001946,-0.04694461,0 .06010270,-0.27665629,0.04437846,-0.06417379,0.28436194,-0.00000635,-0 .00000255,0.00000157,0.00000035,0.00000118,-0.00000047,0.00000118,0.00 000101,-0.00000082,-0.00096353,-0.00101450,0.00014951,-0.00127887,-0.0 0041154,0.00009160,0.00000307,0.00000338,0.00000087,0.01389468,-0.0181 7491,0.00327275,0.00008582,0.00000304,-0.00018292,-0.00015557,0.000012 36,-0.00007013,-0.09808600,0.07172487,-0.00076922,-0.00069384,0.002647 57,0.00089034,0.09055103,-0.00000255,-0.00000650,0.00000162,0.00000118 ,0.00000146,-0.00000074,0.00000101,0.00000031,-0.00000054,-0.00091306, -0.00068377,0.00007495,-0.00041154,-0.00003514,0.00002756,0.00000338,0 .00000135,0.00000067,0.00497229,-0.00650681,0.00117601,0.00002526,-0.0 0001280,-0.00005917,-0.00015787,-0.00017915,-0.00021326,0.07234223,-0. 27814168,0.00351568,-0.00035217,0.00128472,0.00043552,-0.07516133,0.27 735667,0.00000157,0.00000162,-0.00000488,-0.00000047,-0.00000074,-0.00 000010,-0.00000082,-0.00000054,0.00000008,-0.00002454,0.00027872,-0.00 013228,0.00009160,0.00002756,0.00008257,0.00000087,0.00000067,-0.00000 110,0.00592607,-0.00794112,0.00172103,-0.00022105,-0.00001453,0.000464 38,0.00022196,-0.00055524,-0.00026568,-0.00035630,0.00272828,-0.059867 48,-0.00728065,0.02380766,0.00824079,0.00001667,-0.00349444,0.04688596 ,0.00001525,0.00000651,-0.00001148,0.00000243,0.00000194,-0.00000179,0 .00000128,0.00000034,-0.00000080,-0.00002806,-0.00006986,0.00007532,0. 00001106,-0.00000139,-0.00000328,0.00000717,0.00000207,-0.00000043,-0. 00395646,0.00198215,0.00454688,-0.00057807,-0.00064343,0.00001217,-0.0 0229548,-0.00053842,-0.00073755,-0.22681652,0.00548822,0.08627085,0.01 272463,-0.00161257,-0.00331362,-0.00109045,-0.00036611,0.00115620,0.59 094244,0.00000651,-0.00000271,-0.00000372,0.00000194,0.00000046,-0.000 00110,0.00000034,-0.00000019,-0.00000018,-0.00005450,0.00013401,-0.000 14200,-0.00000139,-0.00000256,0.00000033,0.00000207,-0.00000079,-0.000 00011,-0.00641657,0.00327036,0.00727851,-0.00077561,-0.00051657,0.0003 9277,-0.00043205,-0.00018577,-0.00025414,0.00609080,-0.08167944,0.0009 3458,-0.00727495,0.00211591,0.00222549,0.02043391,0.00696630,-0.014556 54,0.00505330,0.56653348,-0.00001148,-0.00000372,0.00000174,-0.0000017 9,-0.00000110,0.00000029,-0.00000080,-0.00000018,0.00000015,0.00004897 ,-0.00011115,0.00011211,-0.00000328,0.00000033,-0.00000192,-0.00000043 ,-0.00000011,-0.00000127,-0.00563304,0.00281626,0.00648366,0.00023898, 0.00012723,-0.00016965,-0.00092007,-0.00004045,-0.00002550,0.08653005, 0.00108972,-0.12834480,0.02103923,-0.00279127,-0.00551347,-0.00387721, -0.00131282,0.00336659,0.00087897,-0.02080748,0.54880175,0.00000152,0. 00000085,-0.00000180,0.00000015,0.00000016,-0.00000019,0.00000010,0.00 000004,-0.00000010,0.00000807,0.00000279,-0.00000583,0.00000212,-0.000 00009,-0.00000135,0.00000126,0.00000048,-0.00000044,-0.00105326,-0.000 67576,0.00076726,-0.00000434,-0.00000289,0.00000191,-0.00118930,-0.000 51870,0.00013212,0.01275016,-0.00692070,0.02104281,0.00002060,0.000106 29,0.00002961,-0.00024914,0.00011377,0.00020212,-0.08295631,0.00784870 ,-0.04575688,0.07295373,0.00000085,-0.00000018,-0.00000074,0.00000016, 0.00000005,-0.00000014,0.00000004,-0.00000002,-0.00000003,0.00000279,- 0.00000193,-0.00000151,-0.00000009,-0.00000045,0.00000005,0.00000048,- 0.00000008,-0.00000014,-0.00048382,-0.00049577,0.00061224,-0.00000289, -0.00000520,0.00000221,-0.00051870,-0.00012145,0.00005361,-0.00163720, 0.00179556,-0.00279699,0.00011156,0.00053420,0.00012577,-0.00015928,-0 .00015053,-0.00063229,0.00776673,-0.07484206,0.05583111,-0.00735906,0. 06329972,-0.00000180,-0.00000074,0.00000105,-0.00000019,-0.00000014,0. 00000010,-0.00000010,-0.00000003,0.00000005,-0.00000583,-0.00000151,0. 00000051,-0.00000135,0.00000005,0.00000026,-0.00000044,-0.00000014,-0. 00000010,0.00074716,0.00030638,-0.00026144,0.00000191,0.00000221,-0.00 000331,0.00013212,0.00005361,0.00007536,-0.00319308,0.00196695,-0.0052 9431,0.00002905,0.00011738,0.00000903,0.00023071,-0.00019716,-0.000433 26,-0.04626308,0.05721755,-0.27904324,0.04831638,-0.06003798,0.2780871 2,0.00000407,0.00000031,-0.00000258,0.00000070,0.00000027,-0.00000044, 0.00000019,0.,-0.00000011,0.00001076,-0.00000116,-0.00000282,0.0000012 7,-0.00000049,-0.00000032,0.00000113,0.00000002,-0.00000006,-0.0018244 2,0.00028506,0.00004209,-0.00047920,-0.00017929,0.00007952,-0.00004536 ,0.00000589,-0.00001273,-0.00103373,0.02047111,-0.00379071,-0.00027045 ,-0.00014876,0.00025512,0.00015789,0.00006913,0.00025951,-0.09979626,0 .07091224,0.00155722,-0.00011150,0.00288587,0.00076812,0.09005101,0.00 000031,-0.00000085,-0.00000016,0.00000027,-0.00000007,-0.00000014,0.,- 0.00000003,0.,-0.00000116,-0.00000222,0.00000025,-0.00000049,-0.000000 07,0.00000011,0.00000002,-0.00000017,0.,0.00009426,0.00016597,-0.00006 013,-0.00017929,-0.00003260,0.00002797,0.00000589,-0.00000111,0.000001 67,-0.00035092,0.00701231,-0.00129342,0.00012468,-0.00014865,-0.000212 92,0.00006720,0.00001426,0.00009040,0.07107404,-0.27869671,0.00319997, -0.00010542,0.00122120,0.00033770,-0.07474642,0.27780873,-0.00000258,- 0.00000016,0.00000048,-0.00000044,-0.00000014,0.00000008,-0.00000011,0 .,0.00000002,-0.00000282,0.00000025,-0.00000171,-0.00000032,0.00000011 ,-0.00000016,-0.00000006,0.,-0.00000017,0.00006207,0.00024393,-0.00011 116,0.00007952,0.00002797,0.00001806,-0.00001273,0.00000167,-0.0000039 4,0.00108724,-0.01453202,0.00325415,0.00022649,-0.00064867,-0.00047446 ,0.00025971,0.00009347,0.00039795,0.00219253,0.00123305,-0.05816991,-0 .00737972,0.02376489,0.00772971,-0.00051160,-0.00213251,0.04737003,0.0 0000554,0.00000291,-0.00000234,0.00000058,0.00000048,-0.00000025,0.000 00038,0.00000015,-0.00000016,0.00001502,0.00000578,-0.00000149,0.00000 375,0.00000044,-0.00000039,0.00000113,0.00000048,0.00000006,-0.0000081 0,-0.00009514,0.00005923,0.00000544,0.00000677,0.00000025,0.00000844,0 .00000484,0.00000395,-0.00383404,-0.00591031,-0.00549096,-0.00081915,- 0.00034401,0.00060358,-0.00147299,0.00007092,0.00004560,-0.19009473,-0 .08600704,-0.05845123,0.00091996,-0.00025186,-0.00026486,0.01411016,0. 00497140,0.00529547,0.56609103,0.00000291,0.00000009,-0.00000102,0.000 00048,0.00000017,-0.00000016,0.00000015,-0.00000002,-0.00000005,0.0000 0578,-0.00000103,-0.00000048,0.00000044,-0.00000055,-0.00000004,0.0000 0048,-0.00000002,0.00000002,-0.00009359,0.00015250,-0.00013641,0.00000 677,0.00000366,0.00000022,0.00000484,-0.00000054,0.00000173,0.00225382 ,0.00306567,0.00327061,-0.00054291,-0.00045316,0.00022418,0.00026412,0 .00014470,0.00024558,-0.08297042,-0.14777085,-0.04221787,0.00787396,0. 00910503,0.00063570,-0.01854583,-0.00653736,-0.00731036,-0.01057812,0. 56169696,-0.00000234,-0.00000102,-0.00000035,-0.00000025,-0.00000016,- 0.00000006,-0.00000016,-0.00000005,-0.00000002,-0.00000149,-0.00000048 ,-0.00000277,-0.00000039,-0.00000004,-0.00000056,0.00000006,0.00000002 ,-0.00000019,0.00005907,-0.00013889,0.00010940,0.00000025,0.00000022,- 0.00000227,0.00000395,0.00000173,-0.00000124,0.00453039,0.00775016,0.0 0640799,0.00062441,0.00054113,-0.00020085,0.00002537,-0.00006229,-0.00 014175,-0.04075409,-0.02873329,-0.09828084,-0.01686778,-0.01650000,-0. 00058722,0.00255198,0.00090505,0.00161451,0.02542279,0.01555164,0.5693 2597,0.00000036,0.00000016,-0.00000018,0.00000004,0.00000003,-0.000000 02,0.00000002,0.,-0.00000001,0.00000112,0.00000034,-0.00000026,0.00000 020,0.00000002,-0.00000005,0.00000008,0.00000003,0.,0.00000622,0.00000 292,-0.00000085,0.00000069,0.00000058,-0.00000013,0.00000125,0.0000005 0,0.00000019,0.00002623,-0.00012125,0.00010409,0.00000301,0.00000140,- 0.00000276,0.00000503,-0.00000046,-0.00000174,-0.00773350,0.00327421,0 .01152331,-0.00106967,-0.00012731,-0.00030595,-0.00018898,-0.00033672, -0.00016386,-0.20205502,0.01304047,0.11343133,0.19759134,0.00000016,-0 .00000002,-0.00000007,0.00000003,0.,-0.00000001,0.,0.,0.,0.00000034,-0 .00000010,-0.00000007,0.00000002,-0.00000003,0.,0.00000003,0.,0.,0.000 00292,-0.00000011,-0.00000033,0.00000058,0.00000023,-0.00000009,0.0000 0050,-0.00000005,0.00000006,-0.00010825,0.00022153,-0.00018466,0.00000 140,-0.00000055,-0.00000095,-0.00000046,-0.00000106,0.00000013,-0.0101 8636,0.00555994,0.01283918,0.00001286,-0.00026724,-0.00023005,-0.00050 030,-0.00042708,0.00045819,0.01206003,-0.05951701,-0.01301621,-0.01286 652,0.04677372,-0.00000018,-0.00000007,0.,-0.00000002,-0.00000001,0.,- 0.00000001,0.,0.,-0.00000026,-0.00000007,-0.00000014,-0.00000005,0.,-0 .00000002,0.,0.,-0.00000001,-0.00000085,-0.00000033,-0.00000115,-0.000 00013,-0.00000009,-0.00000014,0.00000019,0.00000006,-0.00000019,0.0000 7970,-0.00015496,0.00012677,-0.00000276,-0.00000095,0.00000085,-0.0000 0174,0.00000013,-0.00000060,-0.00760652,0.00307650,0.01160407,-0.00056 882,0.00009010,0.00002694,0.00014292,0.00008457,-0.00024668,0.11392507 ,-0.01358246,-0.17291744,-0.11917392,0.01446430,0.16718810,0.00000068, 0.00000058,-0.00000032,0.00000005,0.00000006,-0.00000002,0.00000005,0. 00000003,-0.00000002,0.00000237,0.00000165,-0.00000027,0.00000075,0.00 000028,-0.00000009,0.00000014,0.00000010,0.,0.00000542,0.00000685,0.00 000051,0.00000033,0.00000070,0.00000002,0.00000118,0.00000124,0.000000 61,-0.00062686,-0.00078417,0.00020833,-0.00000536,-0.00000416,0.000002 61,-0.00049086,-0.00018100,0.00006818,0.01405584,-0.01872803,0.0030177 3,-0.00020018,-0.00004971,-0.00009645,0.00006277,0.00001861,-0.0001842 5,-0.08619464,0.06917896,-0.01191823,-0.00123290,0.01766378,-0.0034387 7,0.07618868,0.00000058,0.00000022,-0.00000022,0.00000006,0.00000004,- 0.00000002,0.00000003,0.,-0.00000001,0.00000165,0.00000044,-0.00000015 ,0.00000028,-0.00000003,-0.00000003,0.00000010,0.00000003,0.,0.0000068 5,0.00000372,0.00000045,0.00000070,0.00000075,0.00000002,0.00000124,0. 00000061,0.00000048,-0.00066598,-0.00055986,0.00013417,-0.00000416,-0. 00000661,0.00000303,-0.00018100,-0.00003179,0.00002365,0.00469082,-0.0 0625180,0.00101037,-0.00021496,-0.00022257,-0.00024650,0.00001638,-0.0 0000818,-0.00005507,0.07140267,-0.28065655,-0.00137806,-0.00037293,0.0 0554823,-0.00106386,-0.07416037,0.27947850,-0.00000032,-0.00000022,-0. 00000005,-0.00000002,-0.00000002,0.,-0.00000002,-0.00000001,0.,-0.0000 0027,-0.00000015,-0.00000048,-0.00000009,-0.00000003,-0.00000012,0.,0. ,-0.00000003,0.00000051,0.00000045,-0.00000230,0.00000002,0.00000002,- 0.00000019,0.00000061,0.00000048,-0.00000014,-0.00001332,0.00040412,-0 .00018364,0.00000261,0.00000303,-0.00000368,0.00006818,0.00002365,0.00 002208,0.00531317,-0.00720122,0.00136942,0.00021345,-0.00062394,-0.000 37176,-0.00018007,-0.00006017,0.00051851,-0.01301446,0.00072752,-0.066 94200,0.00222309,-0.01752222,0.00454689,0.01040146,-0.00032957,0.05845 338,0.00000568,0.00000219,-0.00000047,0.00000066,0.00000042,-0.0000000 4,0.00000038,0.00000011,-0.00000005,0.00000846,0.00000223,0.00000177,0 .00000168,0.00000006,0.00000031,0.00000051,0.00000016,0.00000016,0.000 01835,0.00000845,0.00000955,0.00000391,0.00000328,0.00000199,0.0000025 7,0.00000094,0.00000206,-0.00198296,-0.00018846,-0.00085461,-0.0018701 3,-0.00055767,-0.00003532,-0.00002927,0.00000413,-0.00000835,-0.001162 03,0.00566419,-0.00796829,0.00017546,-0.00017991,-0.00009770,-0.000352 34,-0.00045016,-0.00022076,-0.10308082,0.01552803,-0.07647195,0.014844 80,-0.00608710,0.01756035,-0.00172528,-0.00063090,-0.00450087,0.551104 81,0.00000219,-0.00000026,-0.00000016,0.00000042,0.00000009,-0.0000000 2,0.00000011,-0.00000003,-0.00000001,0.00000223,-0.00000094,0.00000040 ,0.00000006,-0.00000025,0.,0.00000016,-0.00000004,0.00000004,0.0000084 5,-0.00000293,0.00000333,0.00000328,0.00000102,0.00000130,0.00000094,- 0.00000037,0.00000060,-0.00027701,-0.00004988,-0.00001139,-0.00055767, -0.00003351,-0.00000988,0.00000413,-0.00000404,0.00000133,-0.00010705, 0.00541758,-0.00991543,-0.00016369,0.00015586,0.00007401,-0.00033792,- 0.00038566,-0.00082489,0.01149187,-0.08816290,0.03499418,-0.00254360,0 .00191547,-0.00310960,0.00698058,0.00262953,0.02357576,0.01851352,0.56 011125,-0.00000047,-0.00000016,-0.00000094,-0.00000004,-0.00000002,-0. 00000013,-0.00000005,-0.00000001,-0.00000005,0.00000177,0.00000040,-0. 00000113,0.00000031,0.,-0.00000021,0.00000016,0.00000004,-0.00000004,0 .00000955,0.00000333,-0.00000211,0.00000199,0.00000130,-0.00000034,0.0 0000206,0.00000060,0.00000067,-0.00068855,-0.00021364,-0.00004696,-0.0 0003532,-0.00000988,0.00012193,-0.00000835,0.00000133,-0.00000608,0.00 044956,-0.00095770,0.00076921,-0.00012813,0.00011107,0.00003558,-0.000 43125,-0.00056854,-0.00076461,-0.05850981,0.03411681,-0.24227996,-0.00 672862,0.00297891,-0.00798486,0.00246648,0.00092132,0.00778638,-0.0028 2992,0.00471298,0.58635617,0.00000218,0.00000037,-0.00000010,0.0000002 9,0.00000012,0.,0.00000011,0.00000001,0.,0.00000257,0.00000010,0.00000 066,0.00000031,-0.00000006,0.00000007,0.00000013,0.00000002,0.00000005 ,0.00000853,0.00000100,0.00000490,0.00000212,0.00000102,0.00000123,0.0 0000063,0.00000003,0.00000056,-0.00037723,0.00007971,-0.00017750,-0.00 051896,0.00005994,-0.00005112,0.00000354,-0.00000230,0.00000184,-0.001 12465,0.00040286,-0.00204811,0.00000036,-0.00000071,0.00000295,-0.0002 9884,-0.00019004,-0.00071744,0.00337317,0.01100544,0.00138985,0.000029 38,0.00009161,0.00004109,-0.00001698,-0.00000082,0.00000234,-0.0615206 7,-0.03705867,0.00696840,0.05205155,0.00000037,-0.00000028,-0.00000001 ,0.00000012,0.,0.,0.00000001,-0.00000001,0.,0.00000010,-0.00000041,0.0 0000002,-0.00000006,-0.00000004,-0.00000001,0.00000002,-0.00000002,0., 0.00000100,-0.00000200,0.00000046,0.00000102,-0.00000010,0.00000048,0. 00000003,-0.00000015,0.00000002,0.00007971,0.00000412,0.00003561,0.000 05994,0.00002231,0.00000559,-0.00000230,0.00000010,-0.00000092,0.00044 701,0.00014697,0.00064304,-0.00000071,-0.00000100,-0.00000126,-0.00019 004,0.00001700,-0.00033663,0.00064659,0.00232336,0.00032028,-0.0000205 4,-0.00006286,0.00007427,0.00000800,-0.00001290,0.00000776,-0.03868850 ,-0.29005980,0.03963417,0.04008615,0.28931754,-0.00000010,-0.00000001, -0.00000033,0.,0.,-0.00000005,0.,0.,-0.00000001,0.00000066,0.00000002, -0.00000026,0.00000007,-0.00000001,-0.00000003,0.00000005,0.,0.,0.0000 0490,0.00000046,0.00000017,0.00000123,0.00000048,0.00000007,0.00000056 ,0.00000002,0.00000025,-0.00017750,0.00003561,-0.00005918,-0.00005112, 0.00000559,0.00002409,0.00000184,-0.00000092,-0.00000031,-0.00203699,0 .00066115,-0.00242779,0.00000295,-0.00000126,0.00000394,-0.00071744,-0 .00033663,-0.00116470,0.00656396,0.02258765,0.00299983,0.00001283,0.00 002828,-0.00013496,0.00000456,0.00001138,-0.00000862,0.00787445,0.0393 9809,-0.08154736,-0.00428335,-0.04069779,0.07763144,0.00000032,0.00000 011,-0.00000002,0.00000004,0.00000002,0.,0.00000002,0.,0.,0.00000047,0 .00000012,0.00000008,0.00000008,0.,0.00000001,0.00000003,0.,0.,0.00000 171,0.00000062,0.00000063,0.00000023,0.00000015,0.00000009,0.00000015, 0.00000005,0.00000009,0.00001028,0.00000203,0.00000327,0.00000418,0.00 000121,0.00000005,0.00000167,-0.00000016,0.00000047,-0.00004675,0.0000 0724,-0.00000886,0.00000136,0.00000030,0.00000182,0.00000185,0.0000024 9,0.00000262,-0.00129430,-0.00038111,0.00043475,-0.00020095,0.00001714 ,-0.00094362,-0.00006251,0.00005537,-0.00006274,-0.29784143,-0.0371983 7,0.00245776,0.00391482,-0.00060755,0.00017364,0.29812527,0.00000011,- 0.00000002,0.,0.00000002,0.,0.,0.,0.,0.,0.00000012,-0.00000005,0.00000 002,0.,-0.00000001,0.,0.,0.,0.,0.00000062,-0.00000012,0.00000019,0.000 00015,0.00000003,0.00000005,0.00000005,-0.00000002,0.00000002,0.000002 03,-0.00000198,0.00000053,0.00000121,-0.00000049,0.00000001,-0.0000001 6,-0.00000026,-0.00000004,0.00010516,-0.00010217,-0.00007665,0.0000003 0,-0.00000047,0.00000029,0.00000249,0.00000028,0.00000192,0.00706288,0 .00210888,-0.00236501,0.00008998,0.00035984,0.00014362,-0.00003905,-0. 00005351,0.00006535,-0.03615548,-0.06290923,-0.00155702,-0.02517150,0. 00391490,-0.00106986,0.03852310,0.05104013,-0.00000002,0.,-0.00000005, 0.,0.,0.,0.,0.,0.,0.00000008,0.00000002,-0.00000006,0.00000001,0.,-0.0 0000001,0.,0.,0.,0.00000063,0.00000019,-0.00000012,0.00000009,0.000000 05,-0.00000002,0.00000009,0.00000002,0.00000002,0.00000327,0.00000053, -0.00000146,0.00000005,0.00000001,-0.00000079,0.00000047,-0.00000004,- 0.00000016,0.00001581,-0.00003649,-0.00003626,0.00000182,0.00000029,0. 00000125,0.00000262,0.00000192,0.00000048,-0.02319636,-0.00632822,0.00 791798,-0.00092527,0.00017349,-0.00218284,-0.00008653,0.00002663,-0.00 002470,0.00215468,-0.00098099,-0.07281776,0.00473313,-0.00058839,0.001 01111,-0.00233324,0.00186086,0.06186341,0.00000586,0.00000379,0.000001 02,0.00000050,0.00000048,0.00000010,0.00000049,0.00000024,0.00000004,0 .00000631,0.00000330,0.00000335,0.00000177,0.00000042,0.00000085,0.000 00034,0.00000019,0.00000020,0.00000814,0.00000772,0.00000933,0.0000008 8,0.00000145,0.00000115,0.00000067,0.00000057,0.00000104,-0.00046217,- 0.00028386,-0.00046670,-0.00066754,-0.00055462,-0.00040464,-0.00002348 ,-0.00000229,-0.00001626,-0.00009453,-0.00001665,-0.00011288,-0.000000 78,0.00000094,0.00000328,-0.00000291,0.00000159,0.00000195,0.00468099, -0.00621555,-0.00348582,-0.00002832,-0.00010208,-0.00000325,0.00027708 ,0.00012720,-0.00054155,-0.10512682,0.03545540,0.05702529,0.00395293,- 0.00197695,-0.00729930,-0.00213840,0.01500437,0.01897251,0.56420127,0. 00000379,0.00000079,0.00000054,0.00000048,0.00000024,0.00000008,0.0000 0024,0.00000001,0.00000002,0.00000330,-0.00000002,0.00000143,0.0000004 2,-0.00000024,0.00000017,0.00000019,0.,0.00000009,0.00000772,0.0000013 2,0.00000608,0.00000145,0.00000100,0.00000120,0.00000057,0.00000002,0. 00000060,-0.00028386,-0.00011280,-0.00026079,-0.00055462,-0.00034137,- 0.00030278,-0.00000229,-0.00000352,-0.00000184,-0.00013116,-0.00001734 ,-0.00016051,0.00000094,-0.00000103,0.00000287,0.00000159,0.00000188,0 .00000646,-0.00475755,0.00465998,0.00312524,-0.00002096,-0.00009965,-0 .00002400,0.00015788,0.00011487,0.00089139,0.03765618,-0.13218653,-0.0 8089071,0.01051932,-0.00513599,-0.01873937,-0.00088364,0.00610936,0.00 628015,0.01644369,0.54727199,0.00000102,0.00000054,-0.00000109,0.00000 010,0.00000008,-0.00000011,0.00000004,0.00000002,-0.00000008,0.0000033 5,0.00000143,0.00000002,0.00000085,0.00000017,0.00000001,0.00000020,0. 00000009,0.00000003,0.00000933,0.00000608,0.00000362,0.00000115,0.0000 0120,0.00000044,0.00000104,0.00000060,0.00000079,-0.00046670,-0.000260 79,-0.00038294,-0.00040464,-0.00030278,-0.00014726,-0.00001626,-0.0000 0184,-0.00001633,-0.00014174,-0.00020747,-0.00040170,0.00000328,0.0000 0287,0.00000819,0.00000195,0.00000646,0.00000453,0.00602509,-0.0067614 7,-0.00417458,0.00001719,0.00000927,-0.00004680,-0.00053382,0.00090397 ,-0.00399391,0.05863244,-0.07882756,-0.19591963,-0.00577870,0.00279664 ,0.01015854,-0.00046723,0.00334629,0.00531138,-0.00056997,0.00054569,0 .58649905,0.00000036,0.00000030,0.00000005,0.00000003,0.00000003,0.,0. 00000003,0.00000002,0.,0.00000047,0.00000034,0.00000022,0.00000014,0.0 0000006,0.00000006,0.00000002,0.00000002,0.00000001,0.00000068,0.00000 080,0.00000065,0.00000004,0.00000009,0.00000005,0.00000005,0.00000006, 0.00000007,0.00000370,0.00000516,0.00000469,0.00000174,0.00000278,0.00 000118,0.00000217,0.00000120,0.00000195,-0.00000088,0.00000319,0.00000 386,0.,0.00000021,0.00000039,-0.00000013,0.00000031,0.00000026,-0.0001 5400,-0.00023432,-0.00005917,-0.00000131,-0.00000041,-0.00000082,-0.00 001137,-0.00002826,-0.00014613,0.00741883,0.01119040,-0.00445247,0.000 28664,-0.00001678,0.00016420,-0.00031619,0.00073339,0.00005772,-0.0867 4585,-0.08137685,0.00592841,0.07749251,0.00000030,0.00000012,0.0000000 4,0.00000003,0.00000002,0.,0.00000002,0.,0.,0.00000034,0.00000009,0.00 000013,0.00000006,0.,0.00000002,0.00000002,0.,0.,0.00000080,0.00000041 ,0.00000055,0.00000009,0.00000008,0.00000006,0.00000006,0.00000002,0.0 0000005,0.00000516,0.00000195,0.00000396,0.00000278,0.00000191,0.00000 122,0.00000120,-0.00000018,0.00000082,0.00000319,0.00000240,0.00000632 ,0.00000021,0.00000010,0.00000050,0.00000031,0.00000073,0.00000081,0.0 0000668,-0.00012980,-0.00039791,-0.00000041,0.00000003,0.00000289,-0.0 0002826,0.00001066,-0.00009989,-0.00351856,-0.00536854,0.00215745,-0.0 0009589,-0.00000862,-0.00005902,0.00046999,-0.00062064,-0.00030479,-0. 08295903,-0.27134550,0.01209190,0.08599326,0.27040531,0.00000005,0.000 00004,-0.00000008,0.,0.,0.,0.,0.,0.,0.00000022,0.00000013,-0.00000002, 0.00000006,0.00000002,0.,0.00000001,0.,0.,0.00000065,0.00000055,0.0000 0018,0.00000005,0.00000006,0.00000001,0.00000007,0.00000005,0.00000004 ,0.00000469,0.00000396,0.00000119,0.00000118,0.00000122,-0.00000044,0. 00000195,0.00000082,0.00000065,0.00000386,0.00000632,0.00000482,0.0000 0039,0.00000050,0.00000074,0.00000026,0.00000081,0.00000046,-0.0002393 3,-0.00052501,-0.00055421,-0.00000082,0.00000289,0.00000433,-0.0001461 3,-0.00009989,-0.00048652,-0.01071779,-0.01713938,0.00715963,0.0002233 4,-0.00001730,0.00012580,0.00025462,-0.00016588,-0.00035025,0.00639114 ,0.01272798,-0.07530628,-0.00561960,-0.01304529,0.06275843,0.00000331, 0.00000288,0.00000060,0.00000019,0.00000025,0.00000004,0.00000026,0.00 000016,0.00000002,0.00000368,0.00000266,0.00000243,0.00000128,0.000000 42,0.00000073,0.00000015,0.00000011,0.00000011,0.00000215,0.00000433,0 .00000481,0.00000012,0.00000057,0.00000042,0.00000016,0.00000026,0.000 00045,-0.00046924,-0.00067737,-0.00099059,-0.00090863,-0.00192917,-0.0 0118287,-0.00012097,-0.00003063,-0.00016818,0.00000934,-0.00000120,-0. 00000231,-0.00000060,0.00000008,0.00000025,-0.00000094,-0.00000035,-0. 00000040,-0.00036378,0.00025022,0.00116311,0.00000067,-0.00000063,-0.0 0000304,-0.00002885,-0.00004751,0.00024019,-0.00195886,-0.00020945,-0. 00087652,-0.00005166,0.00013765,0.00007777,-0.00002324,0.00004313,-0.0 0002611,-0.29862513,0.01270334,-0.03010028,-0.00177958,0.00065210,-0.0 0047900,0.30415132,0.00000288,0.00000114,0.00000041,0.00000025,0.00000 018,0.00000004,0.00000016,0.00000003,0.,0.00000266,0.00000045,0.000001 37,0.00000042,-0.00000015,0.00000020,0.00000011,0.00000002,0.00000006, 0.00000433,0.00000185,0.00000465,0.00000057,0.00000068,0.00000066,0.00 000026,0.00000007,0.00000038,-0.00067737,-0.00054689,-0.00104899,-0.00 192917,-0.00262264,-0.00181980,-0.00003063,0.00000935,-0.00003755,-0.0 0000120,-0.00005444,-0.00012285,0.00000008,-0.00000023,0.00000123,-0.0 0000035,0.00000171,0.00000305,0.00010472,-0.00010013,-0.00056257,-0.00 000063,-0.00000100,0.00000102,-0.00004751,0.00001820,0.00014910,0.0138 3411,0.00244308,0.00546973,0.00038626,-0.00018166,0.00006682,-0.000036 18,0.00025078,-0.00021177,0.01395732,-0.05521831,0.00216379,-0.0242133 1,0.00902509,-0.00409410,-0.00898252,0.04779792,0.00000060,0.00000041, -0.00000077,0.00000004,0.00000004,-0.00000006,0.00000002,0.,-0.0000000 5,0.00000243,0.00000137,0.00000021,0.00000073,0.00000020,0.00000008,0. 00000011,0.00000006,0.00000002,0.00000481,0.00000465,0.00000283,0.0000 0042,0.00000066,0.00000026,0.00000045,0.00000038,0.00000050,-0.0009905 9,-0.00104899,-0.00136364,-0.00118287,-0.00181980,-0.00077047,-0.00016 818,-0.00003755,-0.00019003,-0.00000231,-0.00012285,-0.00022718,0.0000 0025,0.00000123,0.00000331,-0.00000040,0.00000305,0.00000248,0.0012718 7,-0.00048584,-0.00231841,-0.00000304,0.00000102,0.00000369,0.00024019 ,0.00014910,-0.00070616,0.01999163,0.00255193,0.00863579,-0.00010807,- 0.00006429,-0.00010670,0.00003317,-0.00016994,0.00013757,-0.03078633,0 .00208431,-0.07694447,0.00235014,-0.00079563,0.00167428,0.02781961,-0. 00273657,0.07948409,0.00000373,0.00000178,0.00000177,0.00000038,0.0000 0029,0.00000020,0.00000034,0.00000012,0.00000011,0.00000228,0.00000083 ,0.00000192,0.00000050,0.00000005,0.00000039,0.00000013,0.00000005,0.0 0000011,0.00000249,0.00000163,0.00000397,0.00000032,0.00000041,0.00000 060,0.00000014,0.00000009,0.00000030,0.00000470,0.00000307,0.00001448, -0.00000332,0.00000025,0.00000061,0.00000220,-0.00000028,0.00000390,-0 .00000257,0.00000163,0.00000845,-0.00000010,0.00000006,0.00000059,-0.0 0000059,0.00000054,0.00000126,0.00013812,0.00013243,-0.00002861,-0.000 00116,0.,-0.00000099,-0.00000239,-0.00000060,0.00000212,0.00262462,-0. 00520264,0.00527330,-0.00003564,0.00007009,-0.00001925,-0.00013384,-0. 00019043,0.00059400,-0.08420699,0.00999600,-0.03402149,0.00401338,-0.0 0086024,0.01078109,0.00390371,0.00997428,-0.02370078,0.55000693,0.0000 0178,-0.00000006,0.00000070,0.00000029,0.00000008,0.00000012,0.0000001 2,-0.00000002,0.00000003,0.00000083,-0.00000033,0.00000056,0.00000005, -0.00000011,0.00000003,0.00000005,-0.00000002,0.00000004,0.00000163,-0 .00000043,0.00000177,0.00000041,0.00000012,0.00000047,0.00000009,-0.00 000005,0.00000011,0.00000307,-0.00000535,0.00000408,0.00000025,-0.0000 0381,0.00000026,-0.00000028,-0.00000109,-0.00000033,0.00000163,-0.0000 0431,0.00000507,0.00000006,-0.00000026,0.00000021,0.00000054,0.0000000 6,0.00000223,0.00009185,0.00008336,-0.00001485,0.,-0.00000127,0.000000 01,-0.00000060,-0.00000166,-0.00000376,-0.00474759,0.00667490,-0.00749 348,-0.00007958,-0.00051585,-0.00131605,0.00003955,-0.00007939,0.00007 955,0.00726736,-0.10218685,0.06099192,0.00764883,-0.00158325,0.0214404 5,0.00035392,0.00034250,-0.00239025,0.02033964,0.56907086,0.00000177,0 .00000070,-0.00000008,0.00000020,0.00000012,0.,0.00000011,0.00000003,- 0.00000003,0.00000192,0.00000056,0.00000073,0.00000039,0.00000003,0.00 000014,0.00000011,0.00000004,0.00000005,0.00000397,0.00000177,0.000003 16,0.00000060,0.00000047,0.00000049,0.00000030,0.00000011,0.00000031,0 .00001448,0.00000408,0.00001299,0.00000061,0.00000026,-0.00000328,0.00 000390,-0.00000033,0.00000347,0.00000845,0.00000507,0.00002105,0.00000 059,0.00000021,0.00000169,0.00000126,0.00000223,0.00000434,0.00000173, 0.00000655,-0.00005946,-0.00000099,0.00000001,0.00000747,0.00000212,-0 .00000376,0.00001059,-0.00254956,0.00392728,-0.00428035,0.00009263,-0. 00123711,-0.00200058,0.00042209,-0.00004174,-0.00072287,-0.02980244,0. 06659365,-0.24753627,0.00224018,-0.00045702,0.00638568,-0.00073876,-0. 00211890,0.00438580,-0.00416772,-0.00029335,0.58655245,0.00000095,0.00 000022,0.00000041,0.00000012,0.00000005,0.00000005,0.00000007,0.000000 01,0.00000002,0.00000051,0.00000005,0.00000039,0.00000007,0.,0.0000000 5,0.00000003,0.,0.00000002,0.00000074,0.00000016,0.00000100,0.00000012 ,0.00000008,0.00000019,0.00000003,0.,0.00000006,0.00000256,-0.00000040 ,0.00000473,0.00000259,-0.00000002,0.00000349,0.00000032,-0.00000018,0 .00000049,-0.00000016,-0.00000015,0.00000305,0.,-0.00000001,0.00000012 ,-0.00000011,0.00000010,0.00000055,-0.00000285,-0.00000054,0.00000182, -0.00000023,0.00000002,-0.00000011,-0.00000023,-0.00000021,0.00000038, 0.00051581,0.00006370,0.00009924,0.00030111,-0.00003330,-0.00027644,-0 .00001521,-0.00001556,0.00004016,-0.00079084,0.00349115,0.00161672,-0. 00016940,0.00007023,0.00006613,-0.00003433,-0.00021461,-0.00013870,-0. 06877110,0.05251748,0.00783528,0.06010569,0.00000022,-0.00000013,0.000 00008,0.00000005,0.,0.00000002,0.00000001,0.,0.,0.00000005,-0.00000011 ,0.00000003,0.,-0.00000001,0.,0.,0.,0.,0.00000016,-0.00000024,0.000000 16,0.00000008,-0.00000002,0.00000008,0.,-0.00000002,0.,-0.00000040,-0. 00000137,-0.00000047,-0.00000002,-0.00000121,-0.00000002,-0.00000018,- 0.00000006,-0.00000020,-0.00000015,-0.00000131,-0.00000039,-0.00000001 ,-0.00000005,-0.00000003,0.00000010,-0.00000021,0.00000035,-0.00000054 ,-0.00000193,-0.00000394,0.00000002,-0.00000014,-0.00000039,-0.0000002 1,0.00000023,-0.00000096,0.00000387,-0.00014306,0.00167722,-0.00003330 ,0.00024681,-0.00058205,-0.00001556,-0.00001013,0.00003413,0.00012302, -0.00110534,-0.00048301,-0.00003856,-0.00000303,0.00002559,0.00003951, -0.00009689,0.00001109,0.05148808,-0.29033784,-0.01787260,-0.05335339, 0.29020124,0.00000041,0.00000008,-0.00000002,0.00000005,0.00000002,0., 0.00000002,0.,0.,0.00000039,0.00000003,0.00000013,0.00000005,0.,0.0000 0002,0.00000002,0.,0.,0.00000100,0.00000016,0.00000074,0.00000019,0.00 000008,0.00000014,0.00000006,0.,0.00000006,0.00000473,-0.00000047,0.00 000422,0.00000349,-0.00000002,0.00000199,0.00000049,-0.00000020,0.0000 0039,0.00000305,-0.00000039,0.00000666,0.00000012,-0.00000003,0.000000 30,0.00000055,0.00000035,0.00000155,0.00000182,-0.00000394,0.00001020, -0.00000011,-0.00000039,0.00000143,0.00000038,-0.00000096,0.00000139,0 .00007460,0.00166366,-0.00484243,-0.00027644,-0.00058205,-0.00451531,0 .00004016,0.00003413,-0.00008499,-0.00375676,0.02360895,0.01057251,0.0 0002134,0.00000094,-0.00001400,-0.00003406,0.00006867,-0.00001282,0.00 731609,-0.01697411,-0.07433596,-0.00912249,0.01785167,0.06971164,0.000 00021,0.00000010,0.00000010,0.00000002,0.00000001,0.00000001,0.0000000 2,0.,0.,0.00000014,0.00000006,0.00000011,0.00000003,0.,0.00000002,0.,0 .,0.,0.00000017,0.00000011,0.00000023,0.00000002,0.00000002,0.00000003 ,0.00000001,0.,0.00000002,0.00000082,0.00000042,0.00000132,0.00000058, 0.00000036,0.00000070,0.00000016,0.00000001,0.00000022,0.00000013,0.00 000030,0.00000105,0.,0.,0.00000005,0.,0.00000006,0.00000011,-0.0000009 1,0.00000027,0.00000273,-0.00000012,0.,0.00000007,-0.00000005,-0.00000 008,0.00000058,-0.00005790,-0.00005531,-0.00006307,-0.00000154,0.00000 066,0.00000099,-0.00000185,0.00000102,0.00000492,0.00140300,0.00093706 ,0.00006796,-0.00005828,0.00031428,-0.00060586,-0.00001367,0.00011454, 0.00003495,-0.21961491,-0.09403469,-0.06856199,0.01173433,0.00229502,0 .00426011,0.21560120,0.00000010,0.,0.00000004,0.00000001,0.,0.,0.,0.,0 .,0.00000006,-0.00000001,0.00000004,0.,0.,0.,0.,0.,0.,0.00000011,-0.00 000001,0.00000011,0.00000002,0.,0.00000002,0.,0.,0.,0.00000042,-0.0000 0022,0.00000047,0.00000036,-0.00000004,0.00000032,0.00000001,-0.000000 05,0.00000001,0.00000030,-0.00000020,0.00000062,0.,-0.00000001,0.00000 002,0.00000006,0.00000002,0.00000014,0.00000027,-0.00000155,0.00000099 ,0.,-0.00000012,0.00000010,-0.00000008,-0.00000022,-0.00000024,0.00005 570,0.00004086,-0.00007539,0.00000066,-0.00000024,0.00000236,0.0000010 2,-0.00000235,-0.00000626,0.01148083,0.00892029,0.00107178,0.00026522, -0.00029719,0.00081294,0.00000049,-0.00013509,-0.00005472,-0.09241710, -0.10846274,-0.03704887,-0.02099810,-0.00404385,-0.00841023,0.09762450 ,0.10013204,0.00000010,0.00000004,0.,0.00000001,0.,0.,0.,0.,0.,0.00000 011,0.00000004,0.00000004,0.00000002,0.,0.,0.,0.,0.,0.00000023,0.00000 011,0.00000016,0.00000003,0.00000002,0.00000002,0.00000002,0.,0.000000 02,0.00000132,0.00000047,0.00000110,0.00000070,0.00000032,0.00000041,0 .00000022,0.00000001,0.00000016,0.00000105,0.00000062,0.00000183,0.000 00005,0.00000002,0.00000010,0.00000011,0.00000014,0.00000023,0.0000027 3,0.00000099,0.00000844,0.00000007,0.00000010,0.00000083,0.00000058,-0 .00000024,0.00000142,-0.00001736,-0.00005024,-0.00028002,0.00000099,0. 00000236,0.00000171,0.00000492,-0.00000626,-0.00003131,-0.01750464,-0. 01326340,-0.00149526,-0.00062606,0.00080183,-0.00118992,-0.00001202,-0 .00008056,-0.00004375,-0.06850527,-0.03815074,-0.10561869,0.00050224,0 .00001916,0.00117026,0.07273043,0.03959553,0.09428560,-0.00014502,-0.0 0012518,0.00012437,0.00000036,0.00000041,0.00000039,0.00000055,0.00000 027,0.00000036,0.00000154,0.00000092,0.00000251,0.00000041,0.00000008, 0.00000058,0.00000009,0.00000006,0.00000014,0.00000041,0.00000091,0.00 000256,0.00000001,0.00000019,0.00000034,0.00000001,0.00000004,0.000000 16,-0.00000147,0.00000147,0.00000747,-0.00000166,0.00000141,0.00000426 ,0.00000006,-0.00000005,0.00000203,-0.00000185,0.00000011,0.00000062,- 0.00000010,0.,0.00000006,-0.00000026,-0.00000001,-0.00000003,-0.000002 95,-0.00000005,-0.00000416,-0.00000008,-0.00000001,-0.00000048,-0.0000 0065,0.00000011,-0.00000055,-0.00005140,-0.00001923,0.00003424,-0.0000 0250,-0.00000136,-0.00000309,0.00000224,-0.00000042,-0.00000598,0.0073 1207,-0.00259080,-0.00272354,0.00000792,-0.00007159,0.00007627,0.00027 161,0.00014371,-0.00037934,-0.19358831,0.00978276,0.08576866,0.0007951 0,0.00015260,0.00032498,-0.00808357,0.00390719,0.01290842,0.58949212,- 0.00009827,0.00009044,0.00001076,0.00000041,0.00000019,0.00000032,0.00 000027,-0.00000002,0.00000014,0.00000092,-0.00000033,0.00000102,0.0000 0008,-0.00000014,0.00000008,0.00000006,-0.00000001,0.00000006,0.000000 91,-0.00000027,0.00000178,0.00000019,0.00000009,0.00000041,0.00000004, -0.00000003,0.00000010,0.00000147,-0.00000313,0.00000436,0.00000141,-0 .00000197,0.00000383,-0.00000005,-0.00000078,-0.00000013,0.00000011,-0 .00000144,0.00000241,0.,-0.00000009,0.00000009,-0.00000001,-0.00000001 ,0.00000066,-0.00000005,-0.00000369,0.00000030,-0.00000001,-0.00000022 ,0.00000004,0.00000011,-0.00000052,-0.00000099,-0.00008640,-0.00006090 ,-0.00001396,-0.00000136,-0.00000210,0.00000358,-0.00000042,-0.0000019 8,0.00000059,-0.00650884,0.00103407,0.00190054,0.00004996,-0.00009392, 0.00006751,0.00007994,0.00029342,0.00096206,0.00743800,-0.08548493,-0. 01102265,0.01923831,0.00568900,-0.01708384,-0.00728646,0.00403742,0.01 098837,-0.00965581,0.60377347,0.00045513,0.00016962,-0.00046466,0.0000 0039,0.00000032,0.00000016,0.00000036,0.00000014,0.00000007,0.00000251 ,0.00000102,0.00000209,0.00000058,0.00000008,0.00000046,0.00000014,0.0 0000006,0.00000012,0.00000256,0.00000178,0.00000406,0.00000034,0.00000 041,0.00000058,0.00000016,0.00000010,0.00000031,0.00000747,0.00000436, 0.00001815,0.00000426,0.00000383,0.00000830,0.00000203,-0.00000013,0.0 0000411,0.00000062,0.00000241,0.00001128,0.00000006,0.00000009,0.00000 069,-0.00000003,0.00000066,0.00000152,-0.00000416,0.00000030,0.0000196 9,-0.00000048,0.00000004,0.00000137,-0.00000055,-0.00000099,0.00000431 ,0.00000659,-0.00002918,-0.00008933,-0.00000309,0.00000358,0.00000444, -0.00000598,0.00000059,0.00000638,0.00943402,-0.00316309,-0.00343997,0 .00012631,0.00009505,-0.00018496,-0.00040559,0.00094761,-0.00424094,0. 10055575,-0.01445508,-0.16975908,-0.00178937,-0.00062524,0.00278970,-0 .00838540,0.00398032,0.01348174,0.00991526,-0.00623445,0.55451601,0.00 000037,0.00000020,0.00000044,0.00000003,0.00000003,0.00000004,0.000000 05,0.00000002,0.00000004,0.00000011,0.00000004,0.00000020,0.00000002,0 .,0.00000004,0.,0.,0.00000001,0.00000003,0.00000004,0.00000019,0.,0.00 000001,0.00000003,0.,0.,0.00000001,-0.00000005,0.00000004,0.00000054,- 0.00000003,0.00000007,0.00000042,0.,0.,0.00000009,-0.00000011,0.,0.000 00008,0.,0.,0.,-0.00000002,0.,0.,-0.00000020,0.00000001,-0.00000017,0. ,0.,-0.00000002,-0.00000003,0.,0.,-0.00000078,0.00000003,-0.00000228,- 0.00000020,-0.00000011,-0.00000048,0.00000007,0.00000002,-0.00000042,0 .00005428,0.00014049,0.00004951,-0.00000044,0.00000054,-0.00000097,-0. 00000114,-0.00000027,0.00000096,0.01280213,-0.01101407,0.01646341,-0.0 0028090,0.00011197,0.00019832,-0.00023999,-0.00034790,0.00039895,-0.08 897597,0.02358767,-0.05381717,0.07660237,0.00000020,-0.00000004,0.0000 0018,0.00000003,0.,0.00000003,0.00000002,0.,0.00000001,0.00000004,-0.0 0000004,0.00000006,0.,0.,0.,0.,0.,0.,0.00000004,-0.00000004,0.00000009 ,0.00000001,0.,0.00000002,0.,0.,0.,0.00000004,-0.00000022,0.00000013,0 .00000007,-0.00000015,0.00000019,0.,-0.00000003,-0.00000002,0.,-0.0000 0011,0.00000007,0.,0.,0.,0.,0.,0.00000003,0.00000001,-0.00000021,-0.00 000011,0.,-0.00000001,0.,0.,-0.00000002,-0.00000006,0.00000003,-0.0000 0136,-0.00000010,-0.00000011,-0.00000019,0.00000049,0.00000002,-0.0000 0014,-0.00000004,0.00012966,0.00032587,0.00011219,0.00000054,0.0000003 9,-0.00000196,-0.00000027,-0.00000079,-0.00000180,-0.00317459,0.003749 10,-0.00422616,-0.00019541,-0.00007315,-0.00061137,-0.00001646,-0.0004 7081,0.00037016,0.02345203,-0.10312734,0.09060164,-0.02508212,0.093487 03,0.00000044,0.00000018,0.00000027,0.00000004,0.00000003,0.00000003,0 .00000004,0.00000001,0.00000001,0.00000020,0.00000006,0.00000020,0.000 00004,0.,0.00000003,0.00000001,0.,0.00000001,0.00000019,0.00000009,0.0 0000033,0.00000003,0.00000002,0.00000005,0.00000001,0.,0.00000002,0.00 000054,0.00000013,0.00000139,0.00000042,0.00000019,0.00000100,0.000000 09,-0.00000002,0.00000019,0.00000008,0.00000007,0.00000079,0.,0.,0.000 00004,0.,0.00000003,0.00000011,-0.00000017,-0.00000011,0.00000146,-0.0 0000002,0.,0.00000009,0.,-0.00000006,0.00000020,-0.00000228,-0.0000001 0,0.00000745,-0.00000048,0.00000049,0.00000178,-0.00000042,-0.00000004 ,0.00000071,0.00005103,0.00012481,0.00001306,-0.00000097,-0.00000196,0 .00000277,0.00000096,-0.00000180,0.00000525,-0.00546823,0.00520474,-0. 00710270,0.00024171,-0.00025340,-0.00073153,0.00035217,-0.00001582,-0. 00014126,-0.05399762,0.09150797,-0.24235532,0.05687675,-0.09525131,0.2 4010774,0.00000034,0.00000040,0.00000039,0.00000002,0.00000004,0.00000 003,0.00000005,0.00000004,0.00000004,0.00000014,0.00000016,0.00000028, 0.00000005,0.00000003,0.00000007,0.,0.,0.00000001,0.00000001,0.0000001 3,0.00000023,0.,0.00000002,0.00000002,0.,0.,0.00000002,-0.00000023,0.0 0000033,0.00000081,-0.00000015,0.00000028,0.00000047,-0.00000001,0.000 00005,0.00000025,-0.00000020,0.,0.00000002,-0.00000001,0.,0.,-0.000000 02,0.,0.,-0.00000034,-0.00000015,-0.00000069,0.,-0.00000001,-0.0000000 6,-0.00000009,0.,-0.00000011,-0.00000028,-0.00000169,-0.00000426,-0.00 000007,-0.00000037,-0.00000051,0.00000028,-0.00000023,-0.00000066,-0.0 0018280,-0.00014070,0.00032798,-0.00000896,-0.00000225,0.00001520,0.00 000708,-0.00000070,-0.00000342,0.00194346,0.01950387,-0.00048953,0.000 22831,0.00003777,0.00027131,-0.00069717,0.00052081,0.00005719,-0.07960 935,0.03613533,0.00864877,0.00020133,0.00537431,0.00257977,0.07053790, 0.00000040,0.00000018,0.00000032,0.00000004,0.00000003,0.00000003,0.00 000004,0.00000001,0.00000002,0.00000016,0.00000003,0.00000019,0.000000 03,0.,0.00000003,0.,0.,0.00000001,0.00000013,0.00000005,0.00000028,0.0 0000002,0.00000002,0.00000004,0.,0.,0.00000002,0.00000033,0.,0.0000011 6,0.00000028,0.00000025,0.00000092,0.00000005,-0.00000008,0.00000014,0 .,-0.00000002,0.00000051,0.,0.,0.00000002,0.,0.00000002,0.00000007,-0. 00000015,-0.00000032,0.00000073,-0.00000001,-0.00000002,0.00000004,0., -0.00000011,0.00000001,-0.00000169,-0.00000061,0.00000387,-0.00000037, 0.00000036,0.00000089,-0.00000023,-0.00000009,0.00000032,0.00010158,0. 00002196,-0.00024405,-0.00000225,-0.00000148,0.00000422,-0.00000070,-0 .00000067,-0.00003816,0.00051024,0.00618951,-0.00027939,-0.00000265,-0 .00001137,-0.00001617,0.00020487,-0.00002954,-0.00006425,0.03635667,-0 .29015126,-0.04012633,0.00043534,-0.00305115,-0.00163239,-0.03788069,0 .28971867,0.00000039,0.00000032,0.00000018,0.00000003,0.00000003,0.000 00001,0.00000004,0.00000002,0.,0.00000028,0.00000019,0.00000025,0.0000 0007,0.00000003,0.00000006,0.00000001,0.00000001,0.00000001,0.00000023 ,0.00000028,0.00000041,0.00000002,0.00000004,0.00000004,0.00000002,0.0 0000002,0.00000003,0.00000081,0.00000116,0.00000236,0.00000047,0.00000 092,0.00000124,0.00000025,0.00000014,0.00000060,0.00000002,0.00000051, 0.00000119,0.,0.00000002,0.00000007,0.,0.00000007,0.00000010,-0.000000 69,0.00000073,0.00000285,-0.00000006,0.00000004,0.00000015,-0.00000011 ,0.00000001,0.00000072,-0.00000426,0.00000387,0.00000764,-0.00000051,0 .00000089,0.00000096,-0.00000066,0.00000032,0.00000072,0.00029378,-0.0 0052620,-0.00104063,0.00001520,0.00000422,-0.00002937,-0.00000342,-0.0 0003816,-0.00017914,-0.00106232,-0.01672350,0.00112324,0.00027701,0.00 003090,0.00030954,0.00010179,0.00030369,-0.00023073,0.00877603,-0.0412 7133,-0.06457742,-0.00227932,0.02236949,0.01168937,-0.00744562,0.04312 905,0.05417561,-0.00029673,0.00033180,0.00060479,0.00000145,0.00000229 ,0.00000229,0.00000335,0.00000153,0.00000244,0.00000337,0.00000244,0.0 0000983,0.00000121,-0.00000004,0.00000257,0.00000027,0.00000018,0.0000 0059,-0.00000170,0.00000141,0.00000551,-0.00000038,0.00000036,0.000000 74,-0.00000009,0.00000006,0.00000032,-0.00000720,-0.00000006,-0.000000 97,0.00001991,-0.00000103,-0.00000594,-0.00000184,-0.00000034,0.000001 79,-0.00000226,-0.00000028,-0.00000411,-0.00000015,0.,-0.00000018,-0.0 0000022,-0.00000024,-0.00000085,0.00000076,0.00000115,-0.00000865,0.00 000017,0.00000006,-0.00000061,-0.00000003,0.00000054,-0.00000146,-0.00 001794,-0.00000096,0.00001219,0.00000160,-0.00000152,-0.00000528,0.000 00275,0.00000038,-0.00000285,-0.00197629,-0.00109964,0.00207409,0.0000 0001,0.00000281,-0.00000262,-0.00102538,-0.00181719,0.00323353,-0.0065 9474,-0.00582766,-0.00685746,-0.00129041,0.00025611,0.00020063,0.00000 604,-0.00010606,0.00005252,-0.22179650,-0.05223744,-0.05087905,0.00027 356,0.00001590,-0.00007570,0.01206261,0.00136307,0.00363715,0.62172096 ,0.00030874,-0.00070907,0.00035635,0.00000229,0.00000123,0.00000219,0. 00000153,-0.00000030,0.00000089,0.00000244,-0.00000250,0.00000355,-0.0 0000004,-0.00000073,-0.00000006,0.00000018,-0.00000009,0.00000024,0.00 000141,-0.00000209,0.00000480,0.00000036,0.00000022,0.00000156,0.00000 006,-0.00000014,0.00000022,-0.00000006,-0.00000720,-0.00000091,-0.0000 0103,0.00000609,-0.00007995,-0.00000034,-0.00000170,-0.00000220,-0.000 00028,-0.00000303,0.00000135,0.,-0.00000017,0.00000002,-0.00000024,-0. 00000023,0.00000083,0.00000115,-0.00000314,-0.00000236,0.00000006,-0.0 0000017,-0.00000010,0.00000054,-0.00000015,-0.00000131,-0.00000096,-0. 00000707,0.00000107,-0.00000152,-0.00000266,0.00000169,0.00000038,-0.0 0000077,-0.00000030,-0.00126753,-0.00054313,0.00097090,0.00000281,-0.0 0000101,-0.00000219,-0.00181719,-0.00133720,0.00352283,0.00373790,0.00 397797,0.00379156,0.00049929,0.00006120,0.00020948,-0.00011176,0.00031 102,-0.00016525,-0.05137688,-0.14453178,-0.02343116,0.01267194,0.00970 802,0.00090271,-0.02246228,-0.00254756,-0.00671999,-0.03561418,0.71546 566,0.00031642,0.00022714,0.00004957,0.00000229,0.00000219,0.00000124, 0.00000244,0.00000089,0.00000056,0.00000983,0.00000355,0.00001091,0.00 000257,-0.00000006,0.00000268,0.00000059,0.00000024,0.00000062,0.00000 551,0.00000480,0.00001544,0.00000074,0.00000156,0.00000263,0.00000032, 0.00000022,0.00000107,-0.00000097,-0.00000091,-0.00002194,-0.00000594, -0.00007995,-0.00044018,0.00000179,-0.00000220,0.00000960,-0.00000411, 0.00000135,0.00001655,-0.00000018,0.00000002,0.00000114,-0.00000085,0. 00000083,0.00000253,-0.00000865,-0.00000236,0.00001427,-0.00000061,-0. 00000010,0.00000087,-0.00000146,-0.00000131,0.00000294,0.00001219,0.00 000107,-0.00002054,-0.00000528,0.00000169,0.00000273,-0.00000285,-0.00 000030,0.00000147,0.00209779,0.00116643,-0.00149814,-0.00000262,-0.000 00219,-0.00000131,0.00323353,0.00352283,-0.00562600,0.01210996,0.00981 600,0.01271736,0.00016631,-0.00007373,-0.00011281,0.00005333,-0.000158 61,0.00008260,-0.05414144,-0.02550633,-0.08702464,-0.01733057,-0.01277 734,-0.00098902,-0.00165135,-0.00017437,-0.00056732,0.19034290,0.05203 223,0.25266560,0.00028896,0.00254341,-0.00223403,0.00000338,0.00000300 ,0.00000553,0.00000623,0.00000016,0.00000402,0.00000434,-0.00000128,0. 00001282,0.00000117,-0.00000093,0.00000239,0.00000054,0.00000002,0.000 00105,-0.00000302,-0.00000032,0.00000764,-0.00000098,0.00000043,0.0000 0215,-0.00000013,-0.00000004,0.00000051,-0.00000657,0.00000084,-0.0000 0290,0.00006558,0.00000153,-0.00000516,-0.00000134,-0.00000065,0.00000 117,-0.00000264,0.00000107,-0.00000482,-0.00000016,0.00000005,-0.00000 021,-0.00000033,0.,-0.00000168,0.00000067,0.00000316,-0.00000673,0.000 00015,0.00000020,-0.00000051,-0.00000005,0.00000049,-0.00000069,-0.000 00347,0.00000218,-0.00000376,-0.00000467,-0.00000026,0.00000121,0.0000 0203,0.00000123,-0.00000194,-0.00015128,-0.00018753,0.00012571,0.00000 128,0.00000336,-0.00000166,-0.00001677,-0.00004980,0.00003548,-0.00193 574,-0.00163307,0.00021814,-0.00179867,-0.00058580,0.00023870,0.000006 21,0.00000619,0.00000038,0.00843639,-0.03202501,-0.00379961,-0.0003752 3,-0.00044946,-0.00048574,-0.00000510,-0.00001289,-0.00000390,-0.13593 869,0.03201822,-0.02536869,0.59275731,0.00318767,-0.00126341,0.0012573 8,0.00000300,-0.00000149,0.00000263,0.00000016,-0.00000148,0.00000008, -0.00000128,-0.00000479,-0.00000177,-0.00000093,-0.00000028,-0.0000011 6,0.00000002,-0.00000028,0.00000002,-0.00000032,-0.00000530,-0.0000010 6,0.00000043,-0.00000114,0.00000179,-0.00000004,-0.00000026,-0.0000001 3,0.00000084,-0.00001028,0.00001340,0.00000153,-0.00003307,0.00033352, -0.00000065,0.00000080,-0.00000418,0.00000107,-0.00000268,-0.00000473, 0.00000005,-0.00000012,-0.00000032,0.,-0.00000084,0.,0.00000316,0.,-0. 00000605,0.00000020,-0.00000004,-0.00000032,0.00000049,0.00000045,-0.0 0000112,0.00000218,-0.00000592,-0.00000220,-0.00000026,-0.00000352,0.0 0000026,0.00000123,-0.00000005,-0.00000090,-0.00018753,-0.00020114,0.0 0014353,0.00000336,0.00000341,-0.00000227,-0.00004980,-0.00011147,0.00 008270,-0.00163307,-0.00103987,0.00016637,-0.00058580,-0.00005550,0.00 007276,0.00000619,0.00000193,0.00000027,0.00071112,-0.00465263,-0.0020 0748,-0.00044946,-0.00035574,-0.00047532,-0.00001289,-0.00003544,-0.00 001061,-0.02766218,-0.33240091,-0.05622855,-0.06987586,0.68265422,-0.0 0348793,-0.00010602,0.00281845,0.00000553,0.00000263,0.00000193,0.0000 0402,0.00000008,0.00000062,0.00001282,-0.00000177,0.00001270,0.0000023 9,-0.00000116,0.00000227,0.00000105,0.00000002,0.00000107,0.00000764,- 0.00000106,0.00001977,0.00000215,0.00000179,0.00000750,0.00000051,-0.0 0000013,0.00000166,-0.00000290,0.00001340,-0.00005245,-0.00000516,0.00 033352,-0.00106161,0.00000117,-0.00000418,0.00000599,-0.00000482,-0.00 000473,0.00001760,-0.00000021,-0.00000032,0.00000121,-0.00000168,0.,0. 00000470,-0.00000673,-0.00000605,0.00001000,-0.00000051,-0.00000032,0. 00000067,-0.00000069,-0.00000112,0.00000122,-0.00000376,-0.00000220,-0 .00000339,0.00000121,0.00000026,-0.00000468,-0.00000194,-0.00000090,0. 00000079,0.00012571,0.00014353,-0.00008325,-0.00000166,-0.00000227,-0. 00000007,0.00003548,0.00008270,-0.00005432,0.00021814,0.00016637,0.000 18336,0.00023870,0.00007276,0.00009342,0.00000038,0.00000027,-0.000002 46,0.00206529,-0.01307637,-0.00020303,-0.00048574,-0.00047532,-0.00042 961,-0.00000390,-0.00001061,-0.00000357,-0.04104825,-0.02528881,-0.081 73986,0.25141369,0.05681639,0.29107029,0.00233830,0.00175525,-0.000699 88,0.00000004,0.00000272,0.00000178,0.00000411,0.00000496,0.00000418,- 0.00000361,0.00000334,0.00000669,0.00000031,0.00000110,0.00000534,0.00 000021,0.00000056,0.00000106,-0.00000481,0.00000073,0.00000156,-0.0000 0060,0.,-0.00000001,-0.00000028,0.00000005,0.00000015,-0.00000901,0.00 000655,0.00002301,-0.00002880,0.00006034,0.00012057,-0.00000347,0.,0.0 0000005,0.00000041,-0.00000180,-0.00000714,-0.00000004,-0.00000007,-0. 00000045,0.00000016,-0.00000042,-0.00000086,0.00000456,-0.00000046,-0. 00000901,0.00000030,-0.00000003,-0.00000050,0.00000098,0.00000048,-0.0 0000230,0.00001318,-0.00000268,-0.00001259,0.00000377,-0.00000220,-0.0 0000329,0.00000156,-0.00000015,-0.00000101,-0.00071897,-0.00006933,0.0 0034898,0.00000747,0.00000364,-0.00000427,-0.00280580,-0.00052434,0.00 238376,-0.00045423,0.00003817,0.00001022,0.00000828,-0.00000400,-0.000 00048,0.00000890,0.00000053,0.00000078,-0.01380975,0.01802201,-0.00712 407,-0.00006013,0.00001431,-0.00004410,-0.00262662,-0.00122032,-0.0014 7665,-0.24517061,0.05773566,-0.07828477,0.02716607,0.06234060,0.026539 02,0.55271696,0.00086415,-0.00367711,-0.00163257,0.00000272,0.00000403 ,0.00000351,0.00000496,0.00000144,0.00000320,0.00000334,-0.00000322,0. 00000709,0.00000110,-0.00000217,0.00000203,0.00000056,0.00000012,0.000 00098,0.00000073,-0.00000005,0.00001038,0.,0.00000097,0.00000213,0.000 00005,-0.00000006,0.00000068,0.00000655,-0.00001262,-0.00003020,0.0000 6034,-0.00006028,-0.00015605,0.,-0.00000347,0.,-0.00000180,-0.00000195 ,0.00000386,-0.00000007,-0.00000016,0.00000021,-0.00000042,0.00000005, 0.00000076,-0.00000046,-0.00000269,0.00000057,-0.00000003,-0.00000013, 0.00000004,0.00000048,-0.00000054,-0.00000066,-0.00000268,-0.00000474, 0.00000184,-0.00000220,-0.00000019,0.00000147,-0.00000015,-0.00000030, 0.00000008,-0.00006933,0.00003157,0.00003197,0.00000364,-0.00000117,-0 .00000156,-0.00052434,0.00022547,0.00040068,0.00003817,0.00001676,-0.0 0000082,-0.00000400,-0.00000147,0.00000017,0.00000053,-0.00000163,0.00 000004,-0.01417573,0.01939262,-0.00521141,0.00001431,-0.00000105,0.000 01012,-0.00122032,-0.00024718,-0.00062266,0.11651454,-0.21225454,0.039 76773,0.02269442,-0.03581548,0.00344061,-0.03831214,0.73156606,-0.0024 4592,-0.00168388,0.00319338,0.00000178,0.00000351,0.00000096,0.0000041 8,0.00000320,0.00000034,0.00000669,0.00000709,0.00000744,0.00000534,0. 00000203,0.00000726,0.00000106,0.00000098,0.00000148,0.00000156,0.0000 1038,0.00001718,-0.00000001,0.00000213,0.00000229,0.00000015,0.0000006 8,0.00000172,0.00002301,-0.00003020,-0.00011004,0.00012057,-0.00015605 ,-0.00029401,0.00000005,0.,-0.00000387,-0.00000714,0.00000386,0.000012 38,-0.00000045,0.00000021,0.00000114,-0.00000086,0.00000076,0.00000126 ,-0.00000901,0.00000057,0.00000846,-0.00000050,0.00000004,0.00000046,- 0.00000230,-0.00000066,0.00000252,-0.00001259,0.00000184,0.00000352,-0 .00000329,0.00000147,0.00000102,-0.00000101,0.00000008,0.00000022,0.00 034898,0.00003197,-0.00012299,-0.00000427,-0.00000156,-0.00000066,0.00 238376,0.00040068,-0.00150800,0.00001022,-0.00000082,0.00001962,-0.000 00048,0.00000017,-0.00000288,0.00000078,0.00000004,-0.00000159,-0.0078 2950,0.00831713,-0.00189630,-0.00004410,0.00001012,-0.00002895,-0.0014 7665,-0.00062266,-0.00048606,-0.07188521,0.00458691,-0.09264829,0.0166 1150,0.03088370,0.02474241,0.22491516,0.09974321,0.28429334,-0.0103935 0,0.01236198,-0.00421955,-0.00180359,-0.00091178,-0.00198314,-0.000087 73,0.00001457,-0.00004021,-0.00007110,0.00004634,-0.00014918,0.0000002 8,-0.00000308,0.00000455,0.00000154,-0.00000062,0.00000472,0.00000410, 0.00000591,-0.00002895,-0.00000261,0.,0.,-0.00000086,-0.00000011,0.000 00055,-0.00000809,-0.00006663,0.00012273,-0.00040753,-0.00100895,0.001 49728,-0.00000228,0.00000087,-0.00000099,0.00000048,0.00000402,-0.0000 0985,-0.00000005,0.00000025,-0.00000067,0.00000110,0.00000053,-0.00000 366,0.00000338,0.00000434,-0.00000588,0.00000028,0.00000024,-0.0000004 1,0.00000024,0.00000061,-0.00000059,0.00001144,0.00000898,-0.00000837, 0.00000719,0.00000291,-0.00000478,0.00000107,0.00000063,-0.00000055,0. 00000710,0.00001255,-0.00000368,0.00000079,0.00000129,-0.00000030,-0.0 0000027,0.00000434,-0.00000146,0.00000359,0.00000740,0.00000156,0.0000 0830,0.00000412,0.00000128,0.00000169,0.00000141,0.00000044,0.00175220 ,0.00106169,-0.00202937,0.00000278,0.00000412,0.00000477,0.00000069,0. 00000339,0.00000158,0.02994528,-0.06806781,-0.00483673,-0.22653761,-0. 02547855,-0.10428478,-0.05288356,0.00544702,-0.02693479,0.50694951,-0. 01278455,0.01760228,-0.00457023,-0.00091178,-0.00011727,-0.00086722,0. 00001457,0.00000062,0.00000646,0.00004634,-0.00001143,0.00008137,-0.00 000308,0.00000048,-0.00000470,-0.00000062,-0.00000147,-0.00000094,0.00 000591,-0.00000732,0.00006830,0.,-0.00000288,-0.00000321,-0.00000011,- 0.00000066,-0.00000124,-0.00006663,-0.00012004,0.00026340,-0.00100895, -0.00106722,0.00206476,0.00000087,0.00000316,-0.00000640,0.00000402,-0 .00000170,-0.00000754,0.00000025,-0.00000004,-0.00000067,0.00000053,-0 .00000107,-0.00000084,0.00000434,0.00000126,-0.00000461,0.00000024,0.0 0000002,-0.00000025,0.00000061,0.00000050,-0.00000073,0.00000898,0.000 00094,-0.00000480,0.00000291,-0.00000136,-0.00000147,0.00000063,0.0000 0006,-0.00000026,0.00001255,0.00000578,-0.00000349,0.00000129,0.000001 11,-0.00000034,0.00000434,0.00000310,-0.00000213,0.00000740,-0.0000018 5,0.00000109,0.00000412,-0.00000132,0.00000047,0.00000141,0.00000054,0 .00000029,0.00028318,-0.00403655,-0.00157781,0.00000412,0.00000101,0.0 0000386,0.00000339,0.00000440,0.00000267,-0.02657655,-0.01648832,-0.01 831384,-0.08351434,-0.15881299,-0.07645804,0.00489447,-0.00221391,0.00 490008,-0.05061181,0.73030759,-0.01504054,0.01730267,-0.00334033,-0.00 198314,-0.00086722,-0.00160478,-0.00004021,0.00000646,-0.00001487,-0.0 0014918,0.00008137,-0.00024811,0.00000455,-0.00000470,0.00000423,0.000 00472,-0.00000094,0.00000552,-0.00002895,0.00006830,-0.00032829,0.,-0. 00000321,-0.00004081,0.00000055,-0.00000124,0.00000532,0.00012273,0.00 026340,-0.00046218,0.00149728,0.00206476,-0.00273998,-0.00000099,-0.00 000640,0.00000492,-0.00000985,-0.00000754,0.00001371,-0.00000067,-0.00 000067,0.00000148,-0.00000366,-0.00000084,0.00000465,-0.00000588,-0.00 000461,0.00000409,-0.00000041,-0.00000025,0.00000030,-0.00000059,-0.00 000073,0.00000045,-0.00000837,-0.00000480,0.00000026,-0.00000478,-0.00 000147,0.00000017,-0.00000055,-0.00000026,0.,-0.00000368,-0.00000349,- 0.00000510,-0.00000030,-0.00000034,-0.00000027,-0.00000146,-0.00000213 ,-0.00000252,0.00000156,0.00000109,-0.00000679,0.00000128,0.00000047,- 0.00000270,0.00000044,0.00000029,-0.00000032,-0.00067228,-0.00030652,0 .00412331,0.00000477,0.00000386,0.00000215,0.00000158,0.00000267,-0.00 000008,0.00633555,-0.04472481,0.00265481,-0.12518675,-0.04438711,-0.14 496720,-0.02697922,0.00389516,-0.02392980,0.24560822,0.10085382,0.3311 7270,-0.00052699,0.00075678,-0.00040687,0.00000083,0.00000021,0.000000 82,0.00000038,-0.00000005,0.00000023,0.00000075,-0.00000031,0.00000126 ,0.00000008,-0.00000006,0.00000012,0.00000004,0.,0.00000007,0.00000013 ,-0.00000023,0.00000136,0.,0.00000002,0.00000036,0.,0.,0.00000005,-0.0 0000076,-0.00000071,0.00000169,-0.00000095,-0.00000068,0.00000146,-0.0 0000004,-0.00000010,0.00000015,-0.00000047,0.00000005,-0.00000016,-0.0 0000002,0.,0.,-0.00000010,0.00000001,-0.00000010,-0.00000021,0.0000003 9,-0.00000067,0.,0.00000003,-0.00000006,-0.00000003,0.00000003,-0.0000 0004,0.00000055,0.00000297,-0.00000413,0.00000043,0.00000114,-0.000002 81,0.00000025,0.00000031,-0.00000040,-0.00000177,0.00000368,-0.0000023 7,0.,0.00000034,-0.00000017,-0.00000088,0.00000035,-0.00000024,-0.0001 5244,-0.00027272,0.00006453,-0.00056319,-0.00048031,0.00022394,0.00000 133,0.00000246,-0.00000016,0.00016533,-0.00023501,0.00149025,-0.000012 38,-0.00007186,-0.00004397,-0.00000095,0.00000052,0.00000008,0.0033084 8,-0.00038320,0.00113249,-0.21023565,0.12108785,-0.07659864,0.00335969 ,-0.00045415,-0.00215456,-0.01332519,0.01633102,-0.00557333,0.21922813 ,-0.00038420,0.00039974,-0.00032665,0.00000021,-0.00000019,0.00000016, -0.00000005,-0.00000007,-0.00000003,-0.00000031,-0.00000026,-0.0000003 6,-0.00000006,0.,-0.00000007,0.,-0.00000002,0.,-0.00000023,-0.00000040 ,-0.00000052,0.00000002,-0.00000013,0.00000004,0.,-0.00000002,-0.00000 002,-0.00000071,0.,-0.00000282,-0.00000068,-0.00000012,-0.00000261,-0. 00000010,0.00000011,-0.00000030,0.00000005,-0.00000012,-0.00000108,0., 0.,-0.00000005,0.00000001,-0.00000010,-0.00000011,0.00000039,0.0000003 2,-0.00000127,0.00000003,0.,-0.00000006,0.00000003,0.00000007,-0.00000 013,0.00000297,0.00000141,-0.00000478,0.00000114,-0.00000050,-0.000001 89,0.00000031,0.00000011,-0.00000032,0.00000368,0.00000511,-0.00000546 ,0.00000034,0.00000066,-0.00000040,0.00000035,0.00000310,-0.00000272,- 0.00027272,-0.00038628,0.00009787,-0.00048031,-0.00030800,0.00017221,0 .00000246,0.00000218,-0.00000019,-0.00076660,-0.00072715,0.00009955,-0 .00007186,-0.00018743,-0.00012286,0.00000052,0.00000504,0.00000096,0.0 2494460,-0.01187338,0.01127312,0.12252835,-0.15494993,0.04834621,-0.00 116253,-0.00533157,-0.00260653,-0.01092394,0.01117036,-0.00431607,-0.1 3210551,0.16260761,-0.00043798,0.00019011,-0.00007980,0.00000082,0.000 00016,0.00000041,0.00000023,-0.00000003,0.00000004,0.00000126,-0.00000 036,0.00000112,0.00000012,-0.00000007,0.00000010,0.00000007,0.,0.00000 006,0.00000136,-0.00000052,0.00000251,0.00000036,0.00000004,0.00000076 ,0.00000005,-0.00000002,0.00000012,0.00000169,-0.00000282,0.00000556,0 .00000146,-0.00000261,0.00000430,0.00000015,-0.00000030,0.00000036,-0. 00000016,-0.00000108,0.00000277,0.,-0.00000005,0.00000012,-0.00000010, -0.00000011,0.00000075,-0.00000067,-0.00000127,0.00000180,-0.00000006, -0.00000006,0.00000011,-0.00000004,-0.00000013,0.00000013,-0.00000413, -0.00000478,0.00000464,-0.00000281,-0.00000189,0.00000339,-0.00000040, -0.00000032,0.00000028,-0.00000237,-0.00000546,0.00000015,-0.00000017, -0.00000040,0.00000005,-0.00000024,-0.00000272,0.00000093,0.00006453,0 .00009787,0.00000421,0.00022394,0.00017221,-0.00001892,-0.00000016,-0. 00000019,-0.00000073,0.00078725,0.00013959,-0.00211275,-0.00004397,-0. 00012286,-0.00006184,0.00000008,0.00000096,-0.00000084,0.00661666,-0.0 0653507,0.00362668,-0.07417468,0.05044026,-0.06818921,-0.00351574,-0.0 0150033,0.00464546,-0.01413381,0.01070046,-0.00336707,0.08520944,-0.05 071215,0.06479495,0.00639315,-0.02543221,-0.00246646,-0.00000248,-0.00 000852,-0.00000442,-0.00059919,-0.00060896,-0.00040698,0.00004200,-0.0 0023927,-0.00054594,-0.00005851,-0.00002772,-0.00044386,-0.00000096,0. 00000181,0.00000376,-0.00000777,0.00001535,0.00003715,-0.00000129,-0.0 0000169,-0.00000229,-0.00000090,-0.00000025,-0.00000092,-0.00028789,0. 00009324,0.00055125,-0.00075023,0.00031920,0.00077926,-0.00002893,-0.0 0001169,0.00006393,0.00000581,-0.00000177,-0.00001141,0.00000032,-0.00 000007,-0.00000103,0.00000094,-0.00000063,-0.00000145,0.00000715,0.000 00076,-0.00000700,0.00000039,0.00000003,-0.00000038,0.00000147,0.00000 069,-0.00000161,0.00001314,0.,-0.00000604,0.00000341,-0.00000093,-0.00 000144,0.00000083,0.00000003,-0.00000030,0.00001340,0.00000404,-0.0000 0338,0.00000342,0.00000165,-0.00000068,-0.00008986,-0.00002605,0.00002 451,0.00002141,0.00000161,0.00000407,0.00000491,-0.00000095,0.00000073 ,0.00000188,0.00000031,0.00000044,-0.00086080,0.00221545,-0.00314696,0 .00000486,-0.00000009,0.00000452,0.00000523,0.00000374,0.00000477,-0.0 4134399,0.02842030,-0.02420255,-0.01540132,-0.02382293,-0.00940398,-0. 22320106,-0.08615050,-0.11987837,0.02706979,0.02125569,0.01756664,-0.0 0038041,-0.00102998,0.00085050,0.56089381,-0.00049189,-0.00246760,-0.0 0063877,-0.00000852,-0.00003365,-0.00001729,-0.00060896,-0.00045221,-0 .00036082,-0.00023927,-0.00027240,-0.00101189,-0.00002772,0.00007912,- 0.00008603,0.00000181,-0.00000027,0.00000453,0.00001535,-0.00003013,-0 .00007302,-0.00000169,0.00000200,0.00000542,-0.00000025,-0.00000053,0. 00000181,0.00009324,0.00003180,-0.00014903,0.00031920,-0.00002609,-0.0 0029445,-0.00001169,-0.00000131,0.00002342,-0.00000177,-0.00000342,0.0 0000211,-0.00000007,-0.00000029,0.00000011,-0.00000063,-0.00000013,0.0 0000067,0.00000076,-0.00000199,-0.00000058,0.00000003,-0.00000010,-0.0 0000002,0.00000069,-0.00000022,-0.00000057,0.,-0.00000265,0.,-0.000000 93,-0.00000044,0.00000033,0.00000003,-0.00000014,0.,0.00000404,-0.0000 0591,-0.00000068,0.00000165,0.,-0.00000028,-0.00002605,-0.00000747,0.0 0000710,0.00000161,-0.00000528,0.00000024,-0.00000095,-0.00000067,-0.0 0000012,0.00000031,-0.00000026,0.00000006,0.00323398,-0.00118679,0.000 29095,-0.00000009,-0.00000143,-0.00000006,0.00000374,-0.00000118,0.000 00219,-0.01279842,0.06243019,-0.00109685,-0.02330211,-0.04453031,-0.02 301230,-0.02953283,-0.16143839,-0.03405997,0.06369077,-0.03580721,0.02 915459,-0.00142452,-0.00076120,0.00043682,-0.09301923,0.67198904,0.004 57223,-0.02442447,-0.00018525,-0.00000442,-0.00001729,-0.00000926,-0.0 0040698,-0.00036082,-0.00015346,-0.00054594,-0.00101189,-0.00213771,-0 .00044386,-0.00008603,-0.00129322,0.00000376,0.00000453,0.00000695,0.0 0003715,-0.00007302,-0.00017674,-0.00000229,0.00000542,0.00000533,-0.0 0000092,0.00000181,0.00000561,0.00055125,-0.00014903,-0.00082406,0.000 77926,-0.00029445,-0.00062432,0.00006393,0.00002342,-0.00012514,-0.000 01141,0.00000211,0.00000989,-0.00000103,0.00000011,0.00000138,-0.00000 145,0.00000067,0.00000113,-0.00000700,-0.00000058,0.00000327,-0.000000 38,-0.00000002,0.00000020,-0.00000161,-0.00000057,0.00000087,-0.000006 04,0.,-0.00000034,-0.00000144,0.00000033,-0.00000013,-0.00000030,0.,-0 .00000004,-0.00000338,-0.00000068,-0.00000615,-0.00000068,-0.00000028, -0.00000054,0.00002451,0.00000710,-0.00000660,0.00000407,0.00000024,-0 .00000476,0.00000073,-0.00000012,-0.00000073,0.00000044,0.00000006,-0. 00000021,-0.00140647,0.00050330,0.00388258,0.00000452,-0.00000006,0.00 000182,0.00000477,0.00000219,-0.00000010,-0.03224502,0.02676989,-0.005 06770,-0.01034946,-0.02249135,-0.01925176,-0.11541791,-0.07408492,-0.1 4606413,0.02560107,0.00515025,0.02492981,-0.00029045,-0.00061667,0.000 36109,0.26335741,0.07928379,0.33573451,0.00025148,-0.00100749,-0.00036 379,-0.00000001,0.00000013,0.00000007,0.00000027,0.00000048,0.00000030 ,-0.00000012,0.00000097,0.00000128,0.00000008,0.00000033,0.00000068,0. ,0.00000005,0.00000007,-0.00000041,0.00000010,0.00000014,-0.00000003,0 .,0.,-0.00000002,0.,0.00000001,-0.00000123,-0.00000088,-0.00000162,-0. 00000045,-0.00000092,-0.00000110,-0.00000056,-0.00000012,-0.00000044,0 .00000003,-0.00000035,-0.00000076,0.,-0.00000001,-0.00000004,0.,-0.000 00004,-0.00000006,0.00000064,-0.00000040,-0.00000133,0.00000003,-0.000 00002,-0.00000006,0.00000016,-0.00000002,-0.00000040,0.00000239,-0.000 00133,-0.00000231,0.00000026,-0.00000026,-0.00000026,0.00000018,-0.000 00007,-0.00000013,-0.00000355,-0.00000008,-0.00000018,0.00000312,0.000 00026,-0.00000184,-0.00004299,0.00001472,0.00003781,0.00000305,-0.0000 0262,-0.00000054,0.00000129,-0.00000102,-0.00000015,0.00000186,-0.0000 0042,0.00000006,-0.00092248,0.00013769,0.00108090,0.00000262,-0.000002 57,0.00000256,-0.00185817,0.00013799,-0.00083537,0.00563475,0.02307636 ,0.00658273,-0.00223542,0.00329074,-0.00432033,-0.05663659,0.00343827, -0.01045301,-0.00181123,-0.00000110,-0.00080333,0.00028534,0.00149318, 0.00002727,0.00460431,-0.02449289,-0.00306328,0.05421349,0.00014483,-0 .00042343,-0.00006276,0.00000013,0.00000027,0.00000018,0.00000048,0.00 000039,0.00000034,0.00000097,0.00000096,0.00000218,0.00000033,0.000000 04,0.00000064,0.00000005,0.00000004,0.00000009,0.00000010,0.00000061,0 .00000149,0.,0.00000009,0.00000013,0.,0.00000002,0.00000008,-0.0000008 8,0.00000076,0.00000426,-0.00000092,0.00000129,0.00000256,-0.00000012, -0.00000030,0.00000109,-0.00000035,0.00000006,0.00000079,-0.00000001,0 .,0.00000004,-0.00000004,0.00000003,0.00000008,-0.00000040,-0.00000022 ,0.00000052,-0.00000002,-0.00000001,0.00000002,-0.00000002,-0.00000011 ,0.00000003,-0.00000133,-0.00000016,0.00000098,-0.00000026,0.00000010, 0.00000019,-0.00000007,-0.00000002,0.00000004,-0.00000008,-0.00000387, 0.00000004,0.00000026,-0.00000067,-0.00000012,0.00001472,-0.00000374,- 0.00001260,-0.00000262,-0.00000278,0.00000021,-0.00000102,0.00000035,0 .00000010,-0.00000042,-0.00000022,-0.00000001,0.00059566,0.00047094,0. 00077796,-0.00000257,0.00000019,-0.00000162,0.00013799,0.00013601,0.00 005753,-0.00237696,-0.01369357,-0.00391520,0.00385147,0.00061591,0.000 75113,0.00246975,-0.32746253,-0.05446756,-0.00017383,0.00072309,0.0000 9739,-0.00017302,-0.00076989,-0.00023766,0.00229782,-0.00904441,-0.000 77318,-0.00446574,0.34769401,-0.00012223,-0.00047796,-0.00005092,0.000 00007,0.00000018,0.00000004,0.00000030,0.00000034,0.00000006,0.0000012 8,0.00000218,0.00000220,0.00000068,0.00000064,0.00000106,0.00000007,0. 00000009,0.00000010,0.00000014,0.00000149,0.00000174,0.,0.00000013,0.0 0000011,0.00000001,0.00000008,0.00000013,-0.00000162,0.00000426,0.0000 0626,-0.00000110,0.00000256,0.00000220,-0.00000044,0.00000109,0.000003 30,-0.00000076,0.00000079,0.00000138,-0.00000004,0.00000004,0.00000011 ,-0.00000006,0.00000008,0.00000009,-0.00000133,0.00000052,0.00000135,- 0.00000006,0.00000002,0.00000006,-0.00000040,0.00000003,0.00000047,-0. 00000231,0.00000098,0.00000097,-0.00000026,0.00000019,0.00000009,-0.00 000013,0.00000004,0.00000003,-0.00000018,0.00000004,-0.00000379,-0.000 00184,-0.00000012,0.00000020,0.00003781,-0.00001260,-0.00003121,-0.000 00054,0.00000021,-0.00000375,-0.00000015,0.00000010,-0.00000029,0.0000 0006,-0.00000001,-0.00000030,0.00061104,0.00018302,-0.00218329,0.00000 256,-0.00000162,0.00000017,-0.00083537,0.00005753,-0.00020277,-0.00041 738,0.01300385,0.00325668,-0.00435070,-0.00108355,0.00432950,-0.007157 21,-0.05358255,-0.04954013,0.00076144,0.00033986,0.00030176,-0.0001543 2,0.00040513,0.00033610,-0.00040444,-0.01866037,-0.00111638,0.01514182 ,0.05937566,0.04514498,-0.14673693,-0.02369739,-0.09024185,0.00621223, 0.00016545,0.00659842,-0.00696428,-0.00894607,-0.01816022,0.00759195,0 .00591636,0.00390450,-0.00032942,0.00009235,-0.00037071,0.00018377,-0. 00020956,-0.00007738,0.00009720,0.00019670,0.00061776,-0.00001075,0.00 001381,0.00003707,-0.00000193,0.00000005,-0.00000173,-0.00093793,-0.00 055514,0.00165662,-0.00456285,-0.00146284,0.00391877,-0.00001020,-0.00 001050,0.00001436,0.00000696,0.00000303,-0.00001324,0.00000048,0.00000 032,-0.00000137,0.00000238,-0.00000024,-0.00000320,0.00000665,0.000003 48,-0.00000591,0.00000040,0.00000016,-0.00000036,0.00000085,0.00000082 ,-0.00000087,0.00001233,0.00000420,-0.00000465,0.00000520,0.00000039,- 0.00000173,0.00000075,0.00000023,-0.00000023,0.00001592,0.00001076,-0. 00000176,0.00000120,0.00000105,-0.00000014,0.00000340,0.00000481,-0.00 000108,0.00001612,0.00000717,0.00000458,0.00000492,0.00000069,0.000001 16,0.00000097,0.00000045,0.00000031,0.00013419,0.00050773,0.00014102,0 .00000251,0.00000120,0.00000275,0.00000200,0.00000263,0.00000207,-0.01 562828,0.02587288,-0.00017881,-0.03828747,-0.01589784,-0.03573791,0.02 713898,-0.02360305,0.00658554,-0.21047939,0.12078728,-0.08334662,-0.00 050133,-0.00157686,-0.00432633,-0.11682297,-0.00680865,-0.04479456,-0. 00096622,-0.00152061,-0.00601192,0.49532537,-0.02256584,-0.13292740,-0 .04350938,-0.01701562,-0.00043985,-0.01822783,0.00254384,0.00375119,0. 00634620,0.01070576,0.00840385,0.00553401,0.00044008,-0.00006545,0.000 45599,-0.00020181,0.00021943,0.00006825,-0.00005971,-0.00005155,-0.000 15892,0.00001381,-0.00001364,-0.00004114,0.00000005,-0.00000216,-0.000 00035,-0.00055514,-0.00005178,0.00079737,-0.00146284,0.00013040,0.0011 2142,-0.00001050,-0.00001620,0.00001903,0.00000303,-0.00000436,-0.0000 0332,0.00000032,-0.00000029,-0.00000050,-0.00000024,-0.00000088,0.0000 0024,0.00000348,-0.00000057,-0.00000238,0.00000016,-0.00000005,-0.0000 0012,0.00000082,0.00000027,-0.00000061,0.00000420,-0.00000136,-0.00000 131,0.00000039,-0.00000090,-0.00000011,0.00000023,-0.00000007,-0.00000 006,0.00001076,0.00000111,-0.00000093,0.00000105,0.00000044,-0.0000001 0,0.00000481,0.00000028,-0.00000079,0.00000717,-0.00000116,0.00000165, 0.00000069,-0.00000076,0.00000014,0.00000045,0.,0.00000012,0.00051979, -0.00064201,0.00011331,0.00000120,-0.00000040,0.00000099,0.00000263,0. 00000140,0.00000185,0.02603207,-0.05674514,0.00504963,0.02665046,0.060 45124,0.03042553,-0.06593069,-0.01438028,-0.05010644,0.06465084,-0.213 44524,0.00823511,-0.00185440,0.00022754,-0.00405711,0.04891455,-0.3229 3752,-0.04169055,-0.00131343,0.00104549,-0.00063830,-0.09046265,0.6936 5167,-0.08845915,-0.04386472,-0.17575378,0.00295195,0.00007221,0.00320 977,0.00464642,0.00573597,0.01225432,-0.01155177,-0.00903155,-0.005954 54,-0.00021032,0.00040215,-0.00070254,-0.00007380,0.00006705,-0.000001 95,0.00049949,-0.00011922,-0.00224231,0.00003707,-0.00004114,-0.000108 80,-0.00000173,-0.00000035,0.00001014,0.00165662,0.00079737,-0.0021640 7,0.00391877,0.00112142,-0.00245512,0.00001436,0.00001903,-0.00002829, -0.00001324,-0.00000332,0.00000938,-0.00000137,-0.00000050,0.00000170, -0.00000320,0.00000024,0.00000224,-0.00000591,-0.00000238,0.00000207,- 0.00000036,-0.00000012,0.00000016,-0.00000087,-0.00000061,0.00000034,- 0.00000465,-0.00000131,-0.00000109,-0.00000173,-0.00000011,-0.00000044 ,-0.00000023,-0.00000006,-0.00000007,-0.00000176,-0.00000093,-0.000004 39,-0.00000014,-0.00000010,-0.00000028,-0.00000108,-0.00000079,-0.0000 0304,0.00000458,0.00000165,-0.00000269,0.00000116,0.00000014,-0.000000 61,0.00000031,0.00000012,-0.00000010,0.00040101,0.00022721,-0.00048383 ,0.00000275,0.00000099,0.00000143,0.00000207,0.00000185,0.00000051,0.0 0160921,0.00591618,-0.00627378,-0.02529958,0.00542929,-0.00616902,-0.0 0089908,-0.02359999,0.00331512,-0.10119532,0.04461159,-0.12673418,-0.0 0554385,-0.00292826,0.00331777,-0.03482097,-0.08208434,-0.11176777,-0. 00590201,-0.00229235,0.00299807,0.25058183,0.09197442,0.40470307,-0.00 138296,-0.00032752,0.00069059,-0.00134014,0.00022355,-0.00120062,0.000 00374,-0.00000269,0.00000187,-0.00000156,-0.00000244,0.00000338,0.0000 0011,-0.00000061,0.00000054,0.00000036,-0.00000041,0.00000091,-0.00000 349,-0.00000049,0.00000093,-0.00000180,-0.00000001,0.00000005,-0.00000 014,-0.00000004,0.00000010,-0.00000251,0.00000187,-0.00000194,-0.00000 204,-0.00000029,0.00000022,-0.00000019,0.00000010,-0.00000007,0.000000 19,0.00000124,-0.00000172,0.,0.00000005,-0.00000008,0.00000023,0.00000 030,-0.00000068,0.00000035,0.00000068,-0.00000060,0.00000003,0.0000000 4,-0.00000004,0.00000001,0.00000006,-0.00000004,0.00000142,0.00000166, -0.00000091,0.00000115,0.00000088,-0.00000065,0.00000010,0.00000009,-0 .00000005,0.00000097,0.00000197,-0.00000031,0.00000004,0.00000008,-0.0 0000001,0.00000010,0.00000062,-0.00000012,0.00000191,0.00000269,0.0000 0058,0.00000122,0.00000100,0.00000028,0.00000010,0.00000012,0.00000003 ,-0.00003395,-0.00077466,-0.00019934,0.00000017,0.00000040,0.00000034, 0.00000001,0.00000016,0.00000007,-0.00181615,-0.00021388,-0.00517722,0 .00360823,-0.02475978,-0.00574030,-0.00024547,0.00012686,-0.00005711,- 0.05064371,0.01095632,-0.00863839,-0.00029841,-0.00021451,0.00221618,- 0.00113482,0.00204396,-0.00533673,-0.00016593,-0.00014363,0.00074445,0 .00242082,0.02403478,0.00720632,0.05094001,0.00022764,0.00023037,0.001 00091,0.00022355,0.00012075,0.00017961,-0.00000269,-0.00000011,-0.0000 0096,-0.00000244,-0.00000090,-0.00000387,-0.00000061,0.00000067,-0.000 00084,-0.00000041,-0.00000003,-0.00000057,-0.00000049,-0.00000102,-0.0 0000484,-0.00000001,-0.00000151,-0.00000122,-0.00000004,0.00000004,-0. 00000043,0.00000187,0.00000378,-0.00000708,-0.00000029,-0.00000266,0.0 0000055,0.00000010,0.00000074,-0.00000071,0.00000124,0.00000084,-0.000 00222,0.00000005,0.00000004,-0.00000013,0.00000030,-0.00000002,-0.0000 0046,0.00000068,0.00000051,-0.00000068,0.00000004,0.00000002,-0.000000 04,0.00000006,0.00000007,-0.00000006,0.00000166,0.00000093,-0.00000079 ,0.00000088,0.00000023,-0.00000039,0.00000009,0.00000004,-0.00000003,0 .00000197,0.00000200,-0.00000040,0.00000008,0.00000010,-0.00000002,0.0 0000062,0.00000103,-0.00000024,0.00000269,0.00000197,0.00000058,0.0000 0100,0.00000036,0.00000018,0.00000012,0.00000008,0.00000003,0.00008534 ,-0.00032662,-0.00007312,0.00000040,0.00000034,0.00000041,0.00000016,0 .00000029,0.00000014,-0.00166807,0.00147336,-0.00225927,0.00192630,-0. 00912674,-0.00164874,0.00030682,0.00075005,0.00045464,0.01065670,-0.32 305030,-0.06356553,-0.00071701,0.00078607,0.00066772,0.00375948,0.0000 3139,0.00112826,-0.00014274,-0.00012155,0.00018813,-0.00243611,-0.0129 1280,-0.00547397,-0.01216441,0.34294386,0.00129303,0.00091871,-0.00151 917,-0.00120062,0.00017961,-0.00081044,0.00000187,-0.00000096,-0.00000 082,0.00000338,-0.00000387,0.00000168,0.00000054,-0.00000084,0.0000004 7,0.00000091,-0.00000057,0.00000098,0.00000093,-0.00000484,0.00000555, 0.00000005,-0.00000122,0.00000345,0.00000010,-0.00000043,0.00000081,-0 .00000194,-0.00000708,0.00000436,0.00000022,0.00000055,-0.00000233,-0. 00000007,-0.00000071,0.00000035,-0.00000172,-0.00000222,0.00000231,-0. 00000008,-0.00000013,0.00000016,-0.00000068,-0.00000046,0.00000081,-0. 00000060,-0.00000068,0.00000035,-0.00000004,-0.00000004,0.00000003,-0. 00000004,-0.00000006,0.00000002,-0.00000091,-0.00000079,-0.00000007,-0 .00000065,-0.00000039,-0.00000002,-0.00000005,-0.00000003,0.,-0.000000 31,-0.00000040,-0.00000049,-0.00000001,-0.00000002,-0.00000002,-0.0000 0012,-0.00000024,-0.00000016,0.00000058,0.00000058,-0.00000062,0.00000 028,0.00000018,-0.00000025,0.00000003,0.00000003,-0.00000002,0.0000395 2,-0.00094004,0.00012751,0.00000034,0.00000041,0.00000020,0.00000007,0 .00000014,0.,-0.00560965,-0.00272006,0.00345263,0.00317823,-0.01749592 ,-0.00005995,-0.00149256,0.00021344,-0.00127284,-0.01181042,-0.0638394 9,-0.06007462,0.00212893,0.00099947,-0.00245217,-0.00475541,0.00135304 ,0.00382730,0.00059793,0.00013868,-0.00081588,0.00259374,0.01061790,0. 00574388,0.01524241,0.06986531,0.05327614,-0.00061227,-0.00039824,0.00 133285,-0.00000100,-0.00000006,-0.00000002,-0.00003763,-0.00010488,-0. 00003383,0.00002476,0.00001414,0.00001839,0.00004600,-0.00001121,-0.00 003290,-0.00000064,0.00000047,0.00000063,-0.00000097,-0.00000286,-0.00 000425,0.00000004,-0.00000044,-0.00000042,-0.00000006,-0.00000017,-0.0 0000037,0.00000088,-0.00000200,-0.00000446,0.00000325,-0.00000237,-0.0 0000253,0.00000105,-0.00000013,-0.00000314,0.00000150,-0.00000062,-0.0 0000169,0.00000009,-0.00000003,-0.00000015,0.00000012,-0.00000008,-0.0 0000012,0.00000115,-0.00000008,-0.00000078,0.00000005,0.,-0.00000004,0 .00000027,0.00000005,-0.00000020,0.00000139,-0.00000019,-0.00000042,0. 00000023,-0.00000008,-0.00000006,0.00000007,0.,-0.00000002,0.00000446, 0.00000021,-0.00000034,0.00000037,0.00000010,-0.00000003,0.00000405,0. 00000033,-0.00000058,0.00000242,-0.00000019,0.00000056,0.00000024,-0.0 0000007,0.00000005,0.00000013,0.,0.00000003,-0.00048401,0.00043006,-0. 00028523,0.00000030,-0.00000006,0.00000025,0.00000103,0.00000026,0.000 00071,-0.00007694,-0.00303530,-0.00486807,0.00059379,-0.00022270,0.000 46691,-0.01411081,0.01529866,-0.00781918,0.00268550,0.00084274,-0.0026 6673,-0.00034955,0.00001254,0.00064039,-0.19811825,0.12338795,-0.08066 210,-0.00035998,-0.00064960,0.00216307,0.00305243,-0.00311455,0.000458 22,0.00009196,-0.00006451,-0.00020718,0.20763459,-0.00084438,-0.000753 37,-0.00027436,-0.00000006,0.00000468,0.00000182,-0.00010488,-0.000205 62,-0.00007044,0.00001414,-0.00019234,-0.00028360,-0.00001121,-0.00004 142,-0.00026067,0.00000047,0.00000103,0.00000239,-0.00000286,0.0000008 4,0.00000581,-0.00000044,0.00000053,0.00000072,-0.00000017,0.00000003, 0.00000050,-0.00000200,-0.00000285,0.00000194,-0.00000237,-0.00000031, 0.00000126,-0.00000013,-0.00000172,0.00000015,-0.00000062,-0.00000028, 0.00000053,-0.00000003,-0.00000003,0.00000004,-0.00000008,0.,0.0000000 6,-0.00000008,-0.00000023,0.00000005,0.,-0.00000001,0.,0.00000005,-0.0 0000005,-0.00000003,-0.00000019,-0.00000020,0.00000005,-0.00000008,-0. 00000001,0.00000002,0.,-0.00000001,0.,0.00000021,-0.00000069,-0.000000 01,0.00000010,-0.00000004,0.,0.00000033,-0.00000069,-0.00000004,-0.000 00019,-0.00000037,-0.00000004,-0.00000007,-0.00000002,-0.00000001,0.,- 0.00000002,0.,-0.00044627,0.00025695,-0.00016031,-0.00000006,-0.000000 06,-0.00000004,0.00000026,-0.00000017,0.00000015,-0.00168246,-0.000277 21,-0.00228005,-0.00059718,-0.00030484,-0.00049475,-0.01089802,0.01092 972,-0.00563115,-0.00075071,-0.00463617,-0.00382053,-0.00001428,0.0000 8729,0.00034417,0.12307768,-0.15554195,0.05319247,-0.00015672,0.000836 83,0.00088780,0.02359351,-0.01324251,0.01306726,0.00120590,-0.00080570 ,0.00073345,-0.13237709,0.16389099,0.00172752,0.00025058,-0.00136767,- 0.00000002,0.00000182,-0.00000042,-0.00003383,-0.00007044,-0.00000998, 0.00001839,-0.00028360,-0.00034324,-0.00003290,-0.00026067,-0.00071753 ,0.00000063,0.00000239,0.00000245,-0.00000425,0.00000581,0.00000558,-0 .00000042,0.00000072,0.00000046,-0.00000037,0.00000050,0.00000091,-0.0 0000446,0.00000194,0.00000061,-0.00000253,0.00000126,-0.00000015,-0.00 000314,0.00000015,0.00000183,-0.00000169,0.00000053,0.00000097,-0.0000 0015,0.00000004,0.00000014,-0.00000012,0.00000006,0.00000006,-0.000000 78,0.00000005,0.00000021,-0.00000004,0.,0.00000001,-0.00000020,-0.0000 0003,0.00000006,-0.00000042,0.00000005,-0.00000011,-0.00000006,0.00000 002,-0.00000002,-0.00000002,0.,0.,-0.00000034,-0.00000001,-0.00000068, -0.00000003,0.,-0.00000006,-0.00000058,-0.00000004,-0.00000064,0.00000 056,-0.00000004,-0.00000027,0.00000005,-0.00000001,-0.00000003,0.00000 003,0.,-0.00000001,-0.00068935,0.00062938,0.00000659,0.00000025,-0.000 00004,0.00000010,0.00000071,0.00000015,0.00000018,-0.00569408,-0.00240 677,0.00343834,-0.00057712,-0.00143825,-0.00105169,-0.01122919,0.01288 175,-0.00236844,-0.00192275,-0.00337848,0.00464037,0.00052007,0.000259 69,-0.00083341,-0.08273066,0.05098024,-0.07995522,0.00227871,0.0005486 2,-0.00244049,0.00662208,-0.00232291,0.00528272,0.00024770,-0.00043985 ,0.00056090,0.09151280,-0.05496457,0.07514758\\0.00006795,0.00000679,- 0.00004761,-0.00000049,0.00000203,0.00000253,0.00001025,0.00002047,-0. 00000290,-0.00002142,0.00000512,-0.00000124,-0.00001085,0.00000504,0.0 0000642,-0.00000456,-0.00001381,0.00000803,-0.00002143,-0.00000136,-0. 00003710,0.00000377,-0.00001188,0.00001133,-0.00000925,-0.00000013,0.0 0001738,0.00000971,0.00001673,0.00000464,0.00000101,0.00000640,0.00000 984,-0.00000745,-0.00000409,-0.00000072,-0.00001450,-0.00000905,0.0000 0351,-0.00000628,0.00000290,-0.00000352,-0.00000542,0.00000485,-0.0000 0027,0.00000245,0.00000890,0.00000046,-0.00000564,0.00000152,0.0000019 6,-0.00001020,0.00000698,0.00000043,-0.00001970,0.00001254,-0.00000336 ,-0.00000834,-0.00000521,0.00000679,-0.00000540,0.00000665,0.00000444, 0.00001459,0.00000429,0.00000084,-0.00001397,0.00000224,0.00000138,-0. 00001384,0.00000837,-0.00000137,0.00001647,-0.00000116,0.00000050,-0.0 0000262,-0.00000855,-0.00000393,-0.00000061,0.00001440,0.00000573,-0.0 0000403,-0.00003011,0.00002910,0.00000401,-0.00000684,-0.00000793,-0.0 0000236,-0.00000312,-0.00000885,0.00000630,-0.00001231,-0.00001659,-0. 00009661,-0.00002191,-0.00002197,0.00000729,-0.00001723,-0.00000232,0. 00006364,0.00001065,0.00006760,0.00000744,-0.00003384,0.00003802,0.000 02730,-0.00005538,-0.00003513,0.00001167,0.00000828,0.00000662,0.00001 442,0.00008771,-0.00000893,0.00000170,-0.00002833,0.00000665,0.0000150 1,0.00002146,-0.00003045\\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 3 minutes 19.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian DV at Fri Sep 25 15:13:05 2009.