Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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 09, Revision D.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, T. Keith, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Dec-2017 ****************************************** %chk=C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2 \Reactants\last_dioxole_try_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10146 -0.21791 0.7728 C -1.00557 0.67275 -0.00002 C -1.00563 -0.67266 0.00002 H 1.79452 -0.74471 1.44099 H -1.71301 1.45033 -0.19039 H -1.71314 -1.45018 0.1904 O 0.26259 -1.16648 -0.34074 O -0.1112 0.93712 0.81777 H 1.54402 0.52021 0.09187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 estimate D2E/DX2 ! ! R2 R(1,7) 1.6863 estimate D2E/DX2 ! ! R3 R(1,8) 1.6753 estimate D2E/DX2 ! ! R4 R(1,9) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.3454 estimate D2E/DX2 ! ! R6 R(2,5) 1.0683 estimate D2E/DX2 ! ! R7 R(2,8) 1.2404 estimate D2E/DX2 ! ! R8 R(3,6) 1.0683 estimate D2E/DX2 ! ! R9 R(3,7) 1.403 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5007 estimate D2E/DX2 ! ! A2 A(4,1,8) 140.5109 estimate D2E/DX2 ! ! A3 A(4,1,9) 116.4859 estimate D2E/DX2 ! ! A4 A(7,1,8) 92.6063 estimate D2E/DX2 ! ! A5 A(7,1,9) 99.7436 estimate D2E/DX2 ! ! A6 A(8,1,9) 81.0745 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.7037 estimate D2E/DX2 ! ! A8 A(3,2,8) 102.3074 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.0917 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.7039 estimate D2E/DX2 ! ! A11 A(2,3,7) 110.6055 estimate D2E/DX2 ! ! A12 A(6,3,7) 112.6906 estimate D2E/DX2 ! ! A13 A(1,7,3) 95.238 estimate D2E/DX2 ! ! A14 A(1,8,2) 110.9325 estimate D2E/DX2 ! ! D1 D(4,1,7,3) 128.2078 estimate D2E/DX2 ! ! D2 D(8,1,7,3) -24.16 estimate D2E/DX2 ! ! D3 D(9,1,7,3) -105.5465 estimate D2E/DX2 ! ! D4 D(4,1,8,2) -143.7104 estimate D2E/DX2 ! ! D5 D(7,1,8,2) -4.4547 estimate D2E/DX2 ! ! D6 D(9,1,8,2) 95.0043 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -30.1184 estimate D2E/DX2 ! ! D8 D(5,2,3,7) 149.901 estimate D2E/DX2 ! ! D9 D(8,2,3,6) 122.5007 estimate D2E/DX2 ! ! D10 D(8,2,3,7) -57.4799 estimate D2E/DX2 ! ! D11 D(3,2,8,1) 32.9717 estimate D2E/DX2 ! ! D12 D(5,2,8,1) -167.5876 estimate D2E/DX2 ! ! D13 D(2,3,7,1) 50.3589 estimate D2E/DX2 ! ! D14 D(6,3,7,1) -129.6266 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101456 -0.217907 0.772795 2 6 0 -1.005565 0.672747 -0.000019 3 6 0 -1.005631 -0.672657 0.000019 4 1 0 1.794517 -0.744714 1.440987 5 1 0 -1.713006 1.450334 -0.190389 6 1 0 -1.713144 -1.450177 0.190397 7 8 0 0.262588 -1.166483 -0.340744 8 8 0 -0.111198 0.937123 0.817770 9 1 0 1.544021 0.520213 0.091874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414548 0.000000 3 C 2.289933 1.345404 0.000000 4 H 1.097424 3.453426 3.149985 0.000000 5 H 3.410564 1.068342 2.245824 4.447734 0.000000 6 H 3.127242 2.245825 1.068342 3.790163 2.925400 7 O 1.686258 2.259884 1.402984 2.387312 3.282273 8 O 1.675305 1.240390 2.014974 2.617006 1.961010 9 H 1.097424 2.555798 2.816399 1.866251 3.398974 6 7 8 9 6 H 0.000000 7 O 2.065456 0.000000 8 O 2.942623 2.430439 0.000000 9 H 3.808053 2.161984 1.854856 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108452 -0.716276 0.112414 2 6 0 1.181903 -0.025193 -0.214268 3 6 0 0.421011 0.982398 0.250401 4 1 0 -2.023862 -0.959713 0.666583 5 1 0 2.216586 -0.183467 -0.428122 6 1 0 0.548812 1.812894 0.910173 7 8 0 -0.875672 0.907086 -0.279981 8 8 0 0.537830 -1.025901 0.135477 9 1 0 -1.005578 -1.164773 -0.883883 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8507696 7.4741525 4.4173826 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.094670802461 -1.353565806398 0.212431945073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.094670802461 -1.353565806398 0.212431945073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.094670802461 -1.353565806398 0.212431945073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.094670802461 -1.353565806398 0.212431945073 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.233472439559 -0.047607150787 -0.404906952210 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.233472439559 -0.047607150787 -0.404906952210 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.233472439559 -0.047607150787 -0.404906952210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.233472439559 -0.047607150787 -0.404906952210 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.795596374175 1.856464066575 0.473188895246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.795596374175 1.856464066575 0.473188895246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.795596374175 1.856464066575 0.473188895246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.795596374175 1.856464066575 0.473188895246 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.824544462102 -1.813594032812 1.259658842674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.824544462102 -1.813594032812 1.259658842674 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.188741342955 -0.346703271849 -0.809034227516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.188741342955 -0.346703271849 -0.809034227516 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.037105141809 3.425872649557 1.719977803430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.037105141809 3.425872649557 1.719977803430 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -1.654780142673 1.714144277755 -0.529087311809 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 20 SP 3 bf 53 - 56 -1.654780142673 1.714144277755 -0.529087311809 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 21 SP 1 bf 57 - 60 -1.654780142673 1.714144277755 -0.529087311809 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -1.654780142673 1.714144277755 -0.529087311809 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 1.016352338015 -1.938671746782 0.256013610665 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 24 SP 3 bf 68 - 71 1.016352338015 -1.938671746782 0.256013610665 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 25 SP 1 bf 72 - 75 1.016352338015 -1.938671746782 0.256013610665 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 1.016352338015 -1.938671746782 0.256013610665 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -1.900267653037 -2.201102249020 -1.670296138092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -1.900267653037 -2.201102249020 -1.670296138092 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.3433524636 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.42D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.912013021 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0077 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18027 -19.16343 -10.30902 -10.23269 -10.20517 Alpha occ. eigenvalues -- -1.10127 -0.98416 -0.73894 -0.65571 -0.58886 Alpha occ. eigenvalues -- -0.52863 -0.50235 -0.45019 -0.42934 -0.39556 Alpha occ. eigenvalues -- -0.35674 -0.32930 -0.27875 -0.15701 Alpha virt. eigenvalues -- -0.02917 -0.01734 0.03345 0.11580 0.14629 Alpha virt. eigenvalues -- 0.16541 0.17185 0.23936 0.28729 0.39065 Alpha virt. eigenvalues -- 0.49119 0.50360 0.53262 0.54560 0.58528 Alpha virt. eigenvalues -- 0.60600 0.64089 0.69324 0.77673 0.79036 Alpha virt. eigenvalues -- 0.83271 0.85974 0.88773 0.90200 0.95426 Alpha virt. eigenvalues -- 0.96402 0.99367 1.02940 1.08585 1.13023 Alpha virt. eigenvalues -- 1.23472 1.27468 1.33961 1.46573 1.48307 Alpha virt. eigenvalues -- 1.52204 1.57934 1.64319 1.66717 1.77395 Alpha virt. eigenvalues -- 1.83238 1.89390 1.96747 1.97725 2.08056 Alpha virt. eigenvalues -- 2.09175 2.16030 2.24385 2.27118 2.29114 Alpha virt. eigenvalues -- 2.39777 2.54059 2.57471 2.64507 2.71363 Alpha virt. eigenvalues -- 2.77714 2.83005 2.89849 3.00286 3.78193 Alpha virt. eigenvalues -- 3.95348 4.15981 4.23731 4.34603 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18027 -19.16343 -10.30902 -10.23269 -10.20517 1 1 C 1S 0.00003 0.00004 0.99312 -0.00002 -0.00006 2 2S -0.00017 -0.00005 0.04820 -0.00035 -0.00048 3 2PX 0.00009 -0.00001 0.00075 -0.00003 0.00004 4 2PY -0.00005 0.00010 0.00016 -0.00006 0.00006 5 2PZ 0.00003 -0.00004 0.00016 0.00007 -0.00007 6 3S -0.00112 -0.00144 -0.01348 0.00069 0.00189 7 3PX -0.00072 -0.00018 -0.00229 0.00133 0.00113 8 3PY 0.00008 -0.00058 -0.00068 0.00079 0.00080 9 3PZ -0.00002 0.00038 0.00191 -0.00078 0.00012 10 4XX 0.00042 0.00010 -0.00881 0.00019 0.00007 11 4YY 0.00011 0.00040 -0.00909 0.00002 0.00009 12 4ZZ 0.00013 0.00012 -0.00871 -0.00003 -0.00016 13 4XY -0.00006 0.00006 0.00008 0.00009 0.00017 14 4XZ -0.00001 0.00002 -0.00019 -0.00005 0.00002 15 4YZ 0.00000 -0.00008 0.00003 0.00000 0.00006 16 2 C 1S 0.00004 0.00002 -0.00004 0.99257 -0.01463 17 2S 0.00054 0.00018 -0.00027 0.04998 -0.00123 18 2PX -0.00009 0.00003 0.00004 -0.00098 0.00025 19 2PY -0.00014 0.00005 -0.00009 -0.00147 -0.00023 20 2PZ 0.00008 -0.00002 0.00000 0.00056 -0.00014 21 3S -0.00232 -0.00097 0.00072 -0.01040 0.00548 22 3PX 0.00082 0.00042 -0.00082 0.00049 -0.00153 23 3PY 0.00157 -0.00021 0.00009 -0.00139 0.00201 24 3PZ -0.00049 -0.00033 0.00018 -0.00082 0.00061 25 4XX -0.00017 -0.00009 0.00013 -0.00917 -0.00013 26 4YY -0.00021 -0.00002 0.00011 -0.00916 -0.00014 27 4ZZ -0.00004 0.00002 -0.00009 -0.00994 0.00000 28 4XY -0.00026 0.00005 0.00001 0.00030 0.00004 29 4XZ 0.00008 0.00002 -0.00001 -0.00034 0.00008 30 4YZ 0.00011 -0.00003 -0.00001 -0.00015 0.00000 31 3 C 1S 0.00002 0.00000 -0.00008 0.01419 0.99267 32 2S 0.00006 0.00025 -0.00040 0.00024 0.04938 33 2PX 0.00003 -0.00030 -0.00007 -0.00018 -0.00088 34 2PY 0.00010 -0.00003 0.00001 0.00024 -0.00047 35 2PZ 0.00001 -0.00017 -0.00003 0.00013 -0.00051 36 3S -0.00037 -0.00098 0.00110 0.00391 -0.01296 37 3PX -0.00022 0.00119 -0.00082 0.00160 -0.00052 38 3PY -0.00002 -0.00031 -0.00023 -0.00127 0.00244 39 3PZ 0.00017 0.00037 0.00016 -0.00035 0.00126 40 4XX 0.00002 0.00016 0.00007 -0.00033 -0.00919 41 4YY -0.00005 0.00003 0.00002 -0.00035 -0.00919 42 4ZZ 0.00002 0.00003 -0.00016 -0.00029 -0.00940 43 4XY 0.00004 -0.00003 0.00014 -0.00003 -0.00011 44 4XZ 0.00002 0.00006 0.00003 -0.00004 0.00011 45 4YZ -0.00002 -0.00001 -0.00003 -0.00006 0.00034 46 4 H 1S -0.00004 0.00008 -0.00053 0.00007 -0.00001 47 2S -0.00004 -0.00005 0.00114 0.00085 0.00015 48 5 H 1S 0.00006 0.00003 0.00001 -0.00055 -0.00004 49 2S -0.00006 -0.00015 0.00041 0.00180 0.00012 50 6 H 1S 0.00002 0.00007 -0.00006 -0.00010 -0.00058 51 2S 0.00003 0.00000 -0.00014 -0.00003 0.00131 52 7 O 1S -0.00005 0.99283 -0.00009 0.00000 -0.00001 53 2S -0.00006 0.02580 -0.00023 -0.00002 0.00028 54 2PX -0.00003 0.00052 0.00006 -0.00002 -0.00006 55 2PY 0.00000 -0.00046 0.00004 -0.00005 -0.00010 56 2PZ 0.00001 0.00051 0.00006 0.00000 0.00005 57 3S 0.00042 0.01152 0.00208 -0.00021 0.00008 58 3PX 0.00014 0.00040 -0.00058 0.00026 -0.00032 59 3PY -0.00013 -0.00027 -0.00114 0.00047 0.00052 60 3PZ -0.00004 0.00015 -0.00021 0.00003 -0.00056 61 4XX -0.00006 -0.00796 -0.00027 0.00014 -0.00040 62 4YY -0.00006 -0.00788 -0.00035 -0.00009 0.00011 63 4ZZ -0.00005 -0.00794 -0.00023 -0.00002 0.00022 64 4XY 0.00003 0.00001 -0.00002 -0.00006 -0.00004 65 4XZ -0.00002 -0.00003 -0.00004 0.00000 -0.00040 66 4YZ 0.00001 0.00002 0.00013 0.00002 -0.00004 67 8 O 1S 0.99270 0.00000 -0.00010 -0.00011 0.00002 68 2S 0.02583 -0.00015 -0.00022 0.00044 0.00009 69 2PX -0.00007 0.00000 -0.00001 -0.00013 -0.00006 70 2PY 0.00098 -0.00003 0.00004 -0.00005 0.00007 71 2PZ -0.00041 -0.00001 -0.00004 -0.00003 -0.00005 72 3S 0.01328 0.00099 0.00230 -0.00188 -0.00060 73 3PX 0.00022 -0.00011 -0.00099 -0.00033 0.00060 74 3PY 0.00075 0.00032 -0.00019 -0.00167 0.00010 75 3PZ -0.00023 -0.00002 0.00015 0.00082 0.00014 76 4XX -0.00815 -0.00009 -0.00050 0.00000 -0.00002 77 4YY -0.00806 -0.00010 -0.00026 -0.00034 0.00017 78 4ZZ -0.00821 -0.00010 -0.00015 0.00039 0.00004 79 4XY 0.00011 0.00002 0.00007 -0.00033 0.00005 80 4XZ -0.00004 0.00001 0.00000 0.00020 -0.00004 81 4YZ -0.00006 0.00001 0.00000 0.00030 0.00003 82 9 H 1S 0.00002 0.00015 0.00018 -0.00022 -0.00012 83 2S -0.00004 0.00013 0.00332 0.00004 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.10127 -0.98416 -0.73894 -0.65571 -0.58886 1 1 C 1S -0.03761 -0.02953 -0.14200 -0.11672 -0.03992 2 2S 0.07262 0.05854 0.29534 0.24323 0.08708 3 2PX 0.04666 -0.00649 0.00530 -0.05738 -0.17226 4 2PY 0.00823 0.05670 -0.03844 -0.06247 0.03885 5 2PZ -0.00653 -0.01129 -0.02574 0.00277 -0.00093 6 3S 0.02337 0.02904 0.24782 0.23930 0.08927 7 3PX -0.00702 -0.00293 -0.00922 -0.01173 -0.05688 8 3PY -0.00116 0.00235 -0.01425 -0.02344 0.01531 9 3PZ 0.00247 0.00193 -0.00162 -0.00704 -0.00625 10 4XX 0.00846 -0.00520 0.00425 0.00202 -0.01117 11 4YY -0.00063 0.00921 -0.00639 -0.01124 0.00307 12 4ZZ -0.00257 -0.00171 0.00004 0.00217 0.00292 13 4XY 0.00126 0.00486 -0.00139 0.00557 0.00518 14 4XZ -0.00153 -0.00104 -0.00796 -0.00837 -0.00749 15 4YZ 0.00001 -0.00246 0.00295 0.00445 -0.00318 16 2 C 1S -0.10184 0.02552 0.11017 -0.07363 -0.09670 17 2S 0.19149 -0.04737 -0.22599 0.14956 0.20111 18 2PX -0.09711 0.00646 0.01375 -0.02000 0.18846 19 2PY -0.10365 0.08133 -0.04726 0.21558 -0.13185 20 2PZ 0.04704 -0.01522 -0.03909 0.02734 -0.05417 21 3S 0.04525 -0.00939 -0.15202 0.10302 0.21652 22 3PX 0.02906 -0.01572 -0.00785 0.01783 0.03302 23 3PY 0.00050 0.00177 -0.01646 0.04163 -0.01845 24 3PZ -0.00966 -0.00031 0.00040 -0.00334 -0.00919 25 4XX -0.00001 0.00326 0.00070 0.00432 0.00385 26 4YY 0.00811 -0.00342 0.00114 -0.01289 -0.00189 27 4ZZ -0.01440 0.00435 0.00870 -0.00174 -0.01116 28 4XY 0.01643 -0.01157 0.00813 -0.01540 -0.00268 29 4XZ -0.00846 0.00200 0.00499 -0.00291 -0.00059 30 4YZ -0.00898 0.00534 -0.00229 0.01152 -0.00221 31 3 C 1S -0.04598 -0.07103 0.09926 -0.10492 0.08664 32 2S 0.08605 0.13249 -0.19997 0.21190 -0.17489 33 2PX -0.01244 -0.10873 -0.04963 0.14213 0.03990 34 2PY -0.04892 -0.00058 0.04048 -0.07461 -0.03596 35 2PZ -0.01998 -0.03972 0.02689 -0.00127 -0.03320 36 3S 0.04329 0.04008 -0.13491 0.17925 -0.18928 37 3PX 0.00167 0.00946 -0.01058 0.03234 0.00117 38 3PY -0.00858 0.01405 0.00045 -0.01498 0.00472 39 3PZ -0.00034 0.01091 -0.00594 0.00817 -0.00979 40 4XX 0.00280 0.01449 0.00354 -0.01376 0.00686 41 4YY 0.00224 -0.00912 -0.00090 0.00516 -0.00245 42 4ZZ -0.00428 -0.00581 0.00537 -0.00496 0.00422 43 4XY -0.00173 0.00519 0.00726 -0.00376 -0.00356 44 4XZ 0.00202 0.01209 0.00024 -0.00817 -0.00321 45 4YZ 0.00385 0.00231 -0.00716 0.00935 -0.00633 46 4 H 1S 0.00684 0.01201 0.10174 0.12593 0.10061 47 2S -0.00349 0.00010 0.02423 0.05085 0.05057 48 5 H 1S 0.02341 -0.01108 -0.06919 0.04046 0.18411 49 2S -0.01594 0.00402 -0.01442 0.00454 0.09843 50 6 H 1S 0.00914 0.02420 -0.05422 0.06695 -0.09444 51 2S -0.00063 -0.00623 -0.00817 0.01902 -0.04332 52 7 O 1S -0.05405 -0.19383 -0.00853 0.08150 -0.04004 53 2S 0.11527 0.42529 0.01783 -0.18988 0.08860 54 2PX 0.03293 0.08471 -0.08139 0.02625 -0.13918 55 2PY -0.02197 -0.03471 -0.06896 -0.05631 -0.05924 56 2PZ 0.01615 0.05045 -0.00756 0.00857 -0.04546 57 3S 0.11739 0.44917 0.02545 -0.24123 0.13755 58 3PX 0.01815 0.04634 -0.03779 0.02137 -0.06785 59 3PY -0.01782 -0.03228 -0.03573 -0.02642 -0.03078 60 3PZ 0.00813 0.02997 -0.00225 0.00532 -0.02152 61 4XX 0.00153 0.00345 -0.01056 0.00622 -0.01018 62 4YY 0.00185 0.00132 0.01129 0.00388 0.00528 63 4ZZ -0.00387 -0.00882 -0.00068 0.00056 -0.00307 64 4XY -0.00214 0.00026 0.00127 -0.00349 0.00365 65 4XZ 0.00300 0.00857 -0.00416 0.00165 -0.00703 66 4YZ -0.00218 -0.00530 -0.00362 -0.00184 -0.00208 67 8 O 1S -0.18190 0.07667 -0.04185 0.06780 0.04446 68 2S 0.39262 -0.17215 0.08996 -0.16046 -0.09185 69 2PX 0.02585 -0.03385 -0.15711 -0.10591 0.22983 70 2PY 0.12572 -0.03534 -0.09317 0.04155 0.05007 71 2PZ -0.04103 0.01691 0.00925 0.02580 -0.07625 72 3S 0.38573 -0.16550 0.13270 -0.18406 -0.18607 73 3PX -0.01483 -0.00831 -0.08146 -0.04305 0.12178 74 3PY 0.05545 -0.00980 -0.03586 0.03991 0.00901 75 3PZ -0.01745 0.00728 -0.00043 0.00651 -0.03611 76 4XX 0.00279 -0.00112 0.01095 0.00230 0.00396 77 4YY 0.00421 0.00073 -0.01304 0.01015 0.00244 78 4ZZ -0.01053 0.00163 -0.00155 -0.00206 0.00700 79 4XY 0.00104 -0.00406 -0.00994 -0.00318 0.01385 80 4XZ -0.00168 0.00155 0.00403 0.00262 -0.00498 81 4YZ -0.00666 0.00209 0.00187 0.00034 -0.00476 82 9 H 1S 0.02134 0.01079 0.11239 0.09306 0.02016 83 2S 0.00287 0.00082 0.02975 0.01795 0.00727 11 12 13 14 15 O O O O O Eigenvalues -- -0.52863 -0.50235 -0.45019 -0.42934 -0.39556 1 1 C 1S -0.01147 -0.01350 0.00911 0.00537 -0.02492 2 2S 0.03118 0.02853 -0.02487 -0.00726 0.05350 3 2PX -0.11802 -0.19586 0.11833 -0.07032 0.14374 4 2PY -0.09467 0.08385 0.11582 -0.13464 0.16345 5 2PZ 0.10210 0.23739 0.14958 0.22682 0.06672 6 3S 0.02207 0.03671 0.01049 -0.03355 0.08246 7 3PX -0.05256 -0.06837 0.04007 -0.00068 0.08449 8 3PY -0.04583 0.03824 0.04216 -0.08340 0.07853 9 3PZ 0.05482 0.08152 0.08496 0.09292 0.03967 10 4XX 0.00072 0.00524 0.00482 0.01563 0.00168 11 4YY -0.00569 -0.00044 0.00653 -0.01115 0.00789 12 4ZZ 0.00045 -0.00713 -0.01112 -0.00457 -0.00772 13 4XY -0.00396 0.01233 -0.00736 0.00416 0.00680 14 4XZ -0.00295 -0.00427 0.01108 -0.00698 0.00143 15 4YZ 0.00109 -0.00853 -0.00894 -0.00352 0.00234 16 2 C 1S 0.02894 0.02709 -0.00916 -0.01279 0.00343 17 2S -0.06344 -0.04337 0.01153 0.02399 -0.00179 18 2PX 0.21056 -0.19897 0.19143 0.01034 0.13388 19 2PY -0.07790 -0.09831 0.20464 0.07714 -0.15089 20 2PZ -0.01476 0.16842 0.08498 -0.12259 -0.10401 21 3S -0.04162 -0.11668 0.02155 0.04338 -0.06893 22 3PX 0.05540 -0.02247 0.08208 -0.01003 0.06628 23 3PY -0.03651 -0.02309 0.05022 0.02053 -0.05604 24 3PZ 0.00943 0.04912 0.04475 -0.05304 -0.05129 25 4XX -0.00521 -0.01355 0.00825 0.00907 0.01728 26 4YY 0.01014 0.00576 -0.01500 -0.00400 -0.00967 27 4ZZ 0.00486 0.00535 0.01101 -0.00522 -0.00234 28 4XY -0.00177 0.01079 -0.01555 -0.01028 0.00203 29 4XZ 0.00118 -0.00653 -0.00692 0.00301 -0.00207 30 4YZ -0.00153 -0.01158 -0.00036 -0.00018 0.00313 31 3 C 1S -0.04950 -0.00259 0.02142 0.00912 0.00664 32 2S 0.09743 0.00084 -0.05222 -0.01260 -0.01629 33 2PX -0.04994 -0.02398 0.11617 -0.15496 -0.23033 34 2PY 0.27229 -0.06792 -0.11177 -0.10559 0.02613 35 2PZ 0.14997 0.06559 0.01742 -0.26015 0.10514 36 3S 0.14199 0.03726 -0.02327 -0.02913 0.02300 37 3PX -0.00957 -0.01785 0.03140 -0.04893 -0.07442 38 3PY 0.06232 -0.04741 -0.04525 -0.01706 -0.05133 39 3PZ 0.03282 0.02006 0.01428 -0.09139 0.04259 40 4XX 0.00228 -0.00287 0.00395 0.01453 0.01299 41 4YY -0.00395 0.00839 -0.00165 -0.01566 0.00000 42 4ZZ 0.00055 -0.00565 -0.00315 -0.00031 -0.00594 43 4XY -0.00239 0.00073 -0.00048 -0.00318 0.01671 44 4XZ 0.00296 -0.00066 -0.00681 0.00792 -0.00050 45 4YZ 0.00375 -0.00248 -0.00755 -0.00674 0.00156 46 4 H 1S 0.10316 0.16573 -0.04522 0.13522 -0.04986 47 2S 0.05273 0.11366 -0.04343 0.11863 -0.03961 48 5 H 1S 0.07832 -0.14718 0.10118 0.03711 0.12264 49 2S 0.05684 -0.11326 0.07401 0.03533 0.10603 50 6 H 1S 0.19040 -0.00547 -0.06481 -0.17044 0.02642 51 2S 0.11991 0.00248 -0.04817 -0.14267 0.03468 52 7 O 1S -0.00023 0.00711 -0.02465 0.01023 0.05400 53 2S 0.00431 -0.01258 0.05141 -0.01654 -0.10918 54 2PX 0.01529 -0.04261 -0.15597 0.31081 0.16279 55 2PY 0.16860 -0.02560 -0.09298 0.15348 -0.20302 56 2PZ 0.08053 0.08818 0.00989 0.00333 0.32300 57 3S -0.01127 -0.04084 0.10597 -0.04862 -0.24138 58 3PX -0.00650 -0.02639 -0.08748 0.16929 0.09423 59 3PY 0.09466 -0.01051 -0.05683 0.08025 -0.12569 60 3PZ 0.04363 0.04986 0.00802 -0.00305 0.20581 61 4XX 0.00107 -0.00076 -0.01036 0.01674 0.00159 62 4YY -0.00575 0.00073 0.00315 -0.01135 0.01073 63 4ZZ 0.00766 0.00565 -0.00103 -0.00157 0.01453 64 4XY 0.01227 0.00049 -0.00122 -0.00488 -0.01005 65 4XZ 0.00505 0.00227 -0.00293 0.00207 0.01366 66 4YZ 0.00401 -0.00583 -0.00707 0.00110 -0.01270 67 8 O 1S -0.04428 0.00548 -0.03145 -0.01411 0.02872 68 2S 0.10153 -0.00560 0.05905 0.02834 -0.06556 69 2PX 0.08918 0.17309 -0.16075 -0.07455 -0.07851 70 2PY -0.20155 0.21582 -0.15730 -0.11774 0.08858 71 2PZ 0.05742 0.12145 0.34084 -0.00419 -0.09401 72 3S 0.15012 -0.03625 0.16996 0.06738 -0.10905 73 3PX 0.05005 0.08882 -0.08697 -0.03286 -0.04765 74 3PY -0.12105 0.11119 -0.07012 -0.06106 0.06926 75 3PZ 0.03305 0.08221 0.20497 -0.00362 -0.06535 76 4XX 0.00875 -0.00988 0.00728 0.00047 0.00472 77 4YY -0.01872 0.01696 -0.00686 -0.00514 0.00214 78 4ZZ 0.00191 -0.00525 -0.01211 0.00041 0.00167 79 4XY 0.00864 0.00258 -0.00499 -0.00124 -0.00805 80 4XZ -0.00417 -0.00490 -0.00192 -0.00449 -0.00314 81 4YZ 0.00706 0.00547 0.01839 -0.00208 -0.00575 82 9 H 1S -0.01793 -0.13637 -0.12277 -0.09291 -0.04707 83 2S 0.00236 -0.10014 -0.08736 -0.06932 -0.05569 16 17 18 19 20 O O O O V Eigenvalues -- -0.35674 -0.32930 -0.27875 -0.15701 -0.02917 1 1 C 1S -0.01432 -0.00982 0.02013 -0.01918 -0.10400 2 2S 0.03324 0.02219 -0.03874 0.03729 0.23201 3 2PX 0.00149 0.14144 -0.05521 -0.04890 0.34102 4 2PY -0.12383 -0.17869 -0.08236 0.14912 -0.05320 5 2PZ -0.24000 0.06714 -0.09865 -0.10570 0.23704 6 3S 0.04913 0.04022 -0.10668 0.13278 0.67914 7 3PX -0.01971 0.04902 -0.08293 -0.08231 0.29318 8 3PY -0.08459 -0.07494 -0.05166 0.14111 -0.10236 9 3PZ -0.09807 0.03969 0.00242 -0.05994 0.32340 10 4XX -0.01427 0.01362 -0.00681 -0.00342 -0.03432 11 4YY -0.00112 -0.01454 0.00775 -0.00194 0.00220 12 4ZZ 0.01385 0.00001 0.00091 0.00043 0.00720 13 4XY 0.00764 -0.00420 -0.00603 -0.00348 -0.00190 14 4XZ 0.00904 0.00327 0.00106 0.00829 -0.00163 15 4YZ 0.01276 0.00587 0.01715 0.00366 0.00322 16 2 C 1S 0.01247 -0.02330 -0.02234 -0.01313 -0.01245 17 2S -0.02477 0.05658 0.05798 0.02787 0.02976 18 2PX 0.10262 0.04103 -0.07528 -0.08635 0.02427 19 2PY -0.07299 -0.09841 0.14621 0.02896 -0.05732 20 2PZ 0.20813 0.01778 0.04810 -0.27170 0.13100 21 3S -0.05516 0.07313 0.08181 0.07455 0.10497 22 3PX 0.05194 0.02549 0.02948 -0.01323 0.09920 23 3PY -0.03847 0.03213 0.05789 0.09878 -0.09177 24 3PZ 0.12504 0.02220 0.02127 -0.22834 0.13970 25 4XX -0.00192 0.01633 -0.00642 -0.00760 -0.02414 26 4YY -0.00568 -0.02058 0.00388 0.00645 0.02575 27 4ZZ 0.00956 0.00011 0.00037 -0.00328 -0.00840 28 4XY -0.00923 0.01105 -0.00580 0.00288 -0.00657 29 4XZ -0.00840 -0.00968 0.00020 0.00017 0.01229 30 4YZ -0.01701 -0.00240 0.00992 -0.02394 -0.00487 31 3 C 1S 0.00058 0.04144 -0.01273 0.01202 -0.00055 32 2S -0.00476 -0.09347 0.03393 -0.03127 -0.00711 33 2PX -0.16292 -0.03078 0.02444 0.02801 0.14538 34 2PY -0.07058 0.05789 -0.20925 0.26262 0.10605 35 2PZ -0.00883 0.06631 0.00575 -0.29566 -0.16307 36 3S 0.02701 -0.13201 0.05647 -0.03646 0.05229 37 3PX -0.06880 -0.07732 -0.03891 -0.03559 0.14023 38 3PY -0.05868 0.04175 -0.06595 0.20492 0.14631 39 3PZ -0.00475 0.03464 0.05824 -0.24761 -0.18578 40 4XX 0.01162 0.00326 0.01656 -0.00216 0.00516 41 4YY -0.00579 0.00554 -0.00684 0.00235 -0.00094 42 4ZZ -0.00720 -0.00151 -0.01476 0.00230 -0.00498 43 4XY -0.00149 -0.00981 -0.01370 0.00230 -0.00168 44 4XZ 0.01220 -0.00004 -0.01562 -0.01513 -0.00004 45 4YZ -0.01036 -0.00848 -0.00703 0.00758 -0.00682 46 4 H 1S -0.06289 -0.01342 -0.03083 -0.04056 -0.12426 47 2S -0.08926 -0.01459 -0.05572 -0.10269 -0.44889 48 5 H 1S 0.03413 0.08738 -0.05290 -0.03753 -0.08766 49 2S 0.03389 0.07693 -0.09350 -0.08830 -0.27781 50 6 H 1S -0.07006 -0.00249 -0.12119 0.02152 -0.03168 51 2S -0.06486 0.00978 -0.15748 0.05027 -0.07542 52 7 O 1S 0.01434 -0.02854 -0.00935 0.03127 -0.00170 53 2S -0.01771 0.06421 0.01558 -0.05297 -0.00323 54 2PX 0.24467 -0.12658 -0.20208 -0.09788 -0.01679 55 2PY 0.02401 0.35321 0.19941 0.03153 0.04235 56 2PZ 0.04100 0.00209 0.46662 0.21243 0.02694 57 3S -0.09205 0.10071 0.05293 -0.24326 0.03495 58 3PX 0.14110 -0.09371 -0.14903 -0.10017 -0.01127 59 3PY 0.01386 0.23777 0.12788 0.03549 0.02289 60 3PZ 0.02079 -0.00716 0.33753 0.15951 0.03603 61 4XX 0.01035 -0.00762 -0.00975 0.00743 -0.00767 62 4YY 0.00183 -0.01057 -0.01170 0.01272 0.00547 63 4ZZ 0.00375 0.00292 0.01209 0.00885 -0.00321 64 4XY -0.00364 0.00900 0.00436 0.01064 0.00242 65 4XZ 0.00800 -0.00192 0.00942 -0.00530 -0.00485 66 4YZ 0.00231 0.00730 -0.00485 -0.00011 -0.00700 67 8 O 1S 0.01511 0.03656 -0.00669 -0.02291 0.05303 68 2S -0.02851 -0.07784 -0.00246 0.04015 -0.09650 69 2PX 0.18777 -0.24640 0.03760 0.04514 0.32083 70 2PY 0.06080 0.38580 -0.16400 0.12764 -0.03547 71 2PZ 0.34965 0.04483 -0.12143 0.31428 -0.11118 72 3S -0.09781 -0.14274 0.08724 0.20887 -0.42045 73 3PX 0.12333 -0.17730 0.01672 0.04713 0.30613 74 3PY 0.03224 0.27076 -0.11026 0.12696 -0.06283 75 3PZ 0.23756 0.02933 -0.10337 0.27056 -0.11196 76 4XX 0.00864 0.00614 -0.00848 -0.00844 0.03058 77 4YY 0.00672 0.01829 -0.00698 -0.00385 0.00120 78 4ZZ -0.00683 -0.00466 -0.00127 -0.00887 0.00898 79 4XY 0.01020 -0.00644 0.00446 -0.00140 0.01211 80 4XZ 0.00444 0.00065 0.00350 -0.00202 -0.00654 81 4YZ 0.01803 -0.00281 -0.00006 -0.00094 -0.00018 82 9 H 1S 0.18031 0.01572 0.08383 0.03467 0.02818 83 2S 0.13349 -0.00991 0.12751 0.00814 0.00519 21 22 23 24 25 V V V V V Eigenvalues -- -0.01734 0.03345 0.11580 0.14629 0.16541 1 1 C 1S -0.00943 -0.07023 -0.10718 0.00948 -0.02843 2 2S 0.03015 0.15512 0.17647 -0.01947 0.05309 3 2PX -0.09243 -0.00556 -0.25825 -0.03336 0.16506 4 2PY 0.23474 0.42354 -0.16245 -0.03248 0.04027 5 2PZ -0.10817 0.00763 -0.10444 0.10572 -0.14814 6 3S 0.06362 0.40307 1.70295 -0.08247 0.18213 7 3PX -0.06878 -0.07727 -0.60442 -0.18197 0.47471 8 3PY 0.27981 0.63657 -0.42632 -0.04860 0.04840 9 3PZ -0.23175 0.11000 -0.36335 0.32184 -0.46730 10 4XX 0.01942 -0.00037 0.00227 -0.00220 -0.00279 11 4YY -0.00974 -0.03218 -0.00382 0.00426 -0.00488 12 4ZZ -0.00775 0.01421 -0.01966 0.00190 -0.00038 13 4XY -0.00678 -0.00579 0.00415 0.00157 0.00067 14 4XZ -0.00850 0.00300 0.00422 0.00027 -0.00695 15 4YZ 0.00320 0.01313 -0.00353 -0.00026 0.00137 16 2 C 1S 0.03205 0.00087 -0.00109 0.09440 -0.01969 17 2S -0.06214 -0.02628 0.04147 -0.16774 0.05123 18 2PX 0.15391 -0.01815 -0.04797 -0.32258 -0.08667 19 2PY 0.03756 0.02838 0.00219 -0.00599 0.08039 20 2PZ 0.35690 -0.05623 -0.06338 0.09920 0.02761 21 3S -0.16281 0.12017 -0.20727 -1.36136 -0.05429 22 3PX 0.06634 -0.05747 -0.01717 -1.08342 0.06061 23 3PY 0.15935 -0.09737 0.03312 -0.01628 0.06384 24 3PZ 0.46349 -0.06633 -0.05069 0.28840 0.21421 25 4XX 0.00843 -0.00310 0.00468 0.01181 0.00587 26 4YY 0.01132 -0.00314 -0.00093 0.01022 -0.01016 27 4ZZ -0.01222 0.00494 0.00103 -0.00529 -0.00332 28 4XY 0.01180 -0.00642 -0.00444 -0.00583 -0.00872 29 4XZ 0.00836 -0.00491 -0.00557 -0.00628 0.00613 30 4YZ -0.00170 0.00570 0.00369 -0.00461 -0.00409 31 3 C 1S 0.00595 -0.02203 -0.01104 -0.03612 0.09619 32 2S 0.01799 0.01413 0.04513 0.07762 -0.15528 33 2PX 0.08497 -0.07824 -0.04455 -0.00856 -0.02118 34 2PY 0.16575 -0.12110 -0.06199 -0.06259 -0.24117 35 2PZ -0.19367 0.10405 0.04919 -0.14368 -0.15628 36 3S -0.21261 0.29383 0.07022 0.01177 -1.46828 37 3PX 0.12553 -0.18528 -0.04492 0.06688 -0.15147 38 3PY 0.32220 -0.08275 -0.12290 0.11288 -0.74677 39 3PZ -0.17244 0.12928 0.03761 -0.18279 -0.61642 40 4XX 0.01663 -0.00903 -0.00553 -0.02073 0.00770 41 4YY -0.00047 -0.00204 0.00283 0.01286 0.00700 42 4ZZ -0.01362 0.00570 0.00301 -0.00383 0.00302 43 4XY -0.00548 -0.01168 -0.00220 0.00745 -0.00684 44 4XZ 0.01026 -0.00064 -0.00097 -0.00492 0.00361 45 4YZ -0.01511 -0.00860 0.00453 0.00278 0.00918 46 4 H 1S 0.04946 -0.04571 -0.04947 -0.02518 0.02467 47 2S 0.14491 -0.28806 -1.35388 -0.36131 0.69726 48 5 H 1S 0.03943 -0.00067 0.02195 0.07765 -0.00718 49 2S 0.15391 0.01616 0.11941 2.11026 0.06047 50 6 H 1S -0.05806 -0.04736 0.01543 0.00411 0.06146 51 2S -0.18721 -0.15182 0.03120 0.08074 1.97964 52 7 O 1S 0.01244 0.06636 0.00221 0.01264 0.00256 53 2S -0.01206 -0.11204 0.00874 -0.04150 0.00364 54 2PX 0.12630 0.05183 -0.00064 -0.12651 0.05114 55 2PY 0.07144 0.39741 0.02046 -0.03067 0.10744 56 2PZ 0.07468 -0.18518 -0.03162 0.00138 0.03573 57 3S -0.08315 -0.62119 -0.04349 -0.04577 -0.09561 58 3PX 0.14395 0.00967 0.03331 -0.15165 0.01623 59 3PY 0.09133 0.47020 0.03076 -0.04621 0.22649 60 3PZ 0.09079 -0.24511 -0.01466 0.01855 0.10398 61 4XX 0.01328 0.01591 0.01071 0.00361 -0.00494 62 4YY 0.00999 0.01781 0.00666 -0.00404 0.00686 63 4ZZ -0.00022 0.02108 0.00072 -0.00260 -0.00055 64 4XY 0.00995 0.00902 0.00194 -0.00071 -0.00505 65 4XZ -0.00059 -0.00492 0.00570 -0.00034 -0.00389 66 4YZ -0.00204 0.00476 -0.00055 -0.00230 0.00314 67 8 O 1S -0.03850 0.01198 -0.01517 0.00318 0.01995 68 2S 0.08374 -0.03114 0.01574 -0.01014 -0.01818 69 2PX -0.16835 0.06008 -0.02572 0.04792 0.08350 70 2PY 0.07503 -0.12537 -0.03049 0.00868 -0.08782 71 2PZ -0.20468 0.00330 -0.03360 -0.01943 0.00624 72 3S 0.29271 -0.12552 0.21468 -0.10969 -0.26768 73 3PX -0.16894 0.02701 -0.04115 0.09768 0.15613 74 3PY 0.09124 -0.15269 0.02541 -0.08632 -0.14282 75 3PZ -0.24152 0.03046 -0.04817 -0.01992 -0.03477 76 4XX -0.00065 0.00004 -0.00407 -0.00616 0.01422 77 4YY -0.00537 -0.00657 -0.00210 0.00246 0.00971 78 4ZZ -0.01245 0.00656 -0.01349 -0.00581 0.00720 79 4XY -0.00562 -0.01196 0.00146 -0.00813 -0.00121 80 4XZ 0.01194 -0.00152 -0.00653 -0.00033 0.00527 81 4YZ -0.00067 0.00715 -0.00730 0.00268 -0.00662 82 9 H 1S -0.03312 0.04616 -0.11178 0.02346 -0.00807 83 2S -0.22568 0.25626 -1.39685 0.39557 -0.66061 26 27 28 29 30 V V V V V Eigenvalues -- 0.17185 0.23936 0.28729 0.39065 0.49119 1 1 C 1S -0.03215 -0.02174 -0.00485 -0.01043 -0.00150 2 2S 0.03173 0.06185 -0.02885 0.01765 -0.17185 3 2PX 0.32226 0.00313 0.05786 -0.13895 -0.23005 4 2PY -0.02501 0.05174 -0.06842 0.10067 -0.69988 5 2PZ -0.30391 -0.02702 0.01579 -0.00910 -0.16330 6 3S 0.26462 0.19945 0.09064 0.15538 0.37949 7 3PX 0.90328 0.25459 0.21762 0.38411 0.68302 8 3PY -0.03912 0.11186 -0.04706 -0.07541 1.31723 9 3PZ -0.89652 -0.04204 0.05633 0.03788 0.20153 10 4XX -0.00674 -0.00102 -0.01979 0.00282 -0.00795 11 4YY -0.00418 -0.01088 0.00106 -0.00202 -0.02928 12 4ZZ -0.00240 0.00726 0.00624 0.00651 0.03035 13 4XY 0.00010 0.01062 0.00541 -0.00705 -0.02035 14 4XZ -0.00053 -0.00702 0.00131 -0.03181 -0.03663 15 4YZ -0.00020 0.00627 0.00573 -0.02098 0.00759 16 2 C 1S 0.02989 0.04312 0.01629 -0.11938 -0.01527 17 2S -0.02882 -0.12160 0.00169 -0.01827 -0.33027 18 2PX -0.06597 -0.07796 0.07152 -0.20088 0.03425 19 2PY -0.04464 0.06884 0.22229 0.14466 -0.11530 20 2PZ -0.05642 -0.15338 0.02229 0.05808 -0.15429 21 3S -0.32887 -0.95936 -0.27107 4.68578 1.43629 22 3PX -0.21619 -0.38256 0.30038 -3.13328 -0.81163 23 3PY -0.14968 0.60347 2.10548 1.20724 0.15875 24 3PZ -0.07474 -0.48079 -0.01987 1.41741 0.51549 25 4XX -0.00221 -0.02834 0.00063 0.00114 -0.01431 26 4YY 0.01220 0.00331 -0.01052 -0.01591 -0.01944 27 4ZZ 0.00409 0.01043 -0.01080 0.00413 -0.00903 28 4XY -0.01249 0.02889 0.01623 0.02857 0.01646 29 4XZ -0.00407 -0.00068 -0.00379 0.02124 0.02052 30 4YZ 0.00119 0.01011 -0.01458 -0.00597 -0.00817 31 3 C 1S -0.06991 0.06600 0.01138 0.10568 0.00248 32 2S 0.13678 -0.12830 -0.02238 -0.01668 -0.10494 33 2PX 0.00383 0.28010 -0.25341 0.01807 -0.26602 34 2PY 0.05027 0.01910 -0.00734 0.22592 0.03676 35 2PZ 0.07314 0.23031 0.07100 0.17029 -0.14140 36 3S 0.95188 -0.84560 -0.69714 -3.96223 -0.78663 37 3PX 0.00074 1.20000 -1.23748 -0.97975 0.37659 38 3PY 0.37518 0.08697 0.37075 2.94409 0.73029 39 3PZ 0.22419 0.75402 0.29342 1.43928 0.41954 40 4XX -0.01212 0.01314 0.00533 0.00614 -0.01736 41 4YY 0.00462 -0.02387 -0.00253 0.00271 -0.04524 42 4ZZ 0.00264 -0.00124 0.00569 0.01116 0.01070 43 4XY 0.00290 0.00976 0.00126 -0.02722 0.02842 44 4XZ -0.00348 0.00873 -0.02232 0.00190 -0.01471 45 4YZ 0.00226 -0.00384 -0.00347 0.02563 -0.02976 46 4 H 1S 0.02975 0.04010 -0.02894 0.06382 0.14139 47 2S 1.40413 0.11317 0.10403 0.03940 0.21394 48 5 H 1S 0.00440 -0.09401 0.02131 -0.10683 -0.14998 49 2S 0.37651 0.76421 0.21290 1.44776 0.29063 50 6 H 1S -0.02560 -0.01696 -0.02745 0.12997 -0.20189 51 2S -1.02260 -0.31088 -0.12436 -1.42613 -0.25858 52 7 O 1S 0.02560 -0.07302 0.03215 -0.01493 0.02054 53 2S -0.02973 0.09447 -0.03469 -0.00410 0.02544 54 2PX -0.11788 0.26963 -0.07274 0.07928 -0.06536 55 2PY 0.05466 0.13983 -0.07640 -0.02875 -0.16113 56 2PZ -0.02795 0.09408 -0.12434 0.03861 0.02479 57 3S -0.32363 1.09548 -0.56029 0.43024 -0.36072 58 3PX -0.18535 0.66064 -0.24235 0.29036 0.07602 59 3PY 0.09314 0.17307 -0.11044 -0.19341 0.35213 60 3PZ -0.03462 0.22622 -0.23339 -0.01667 -0.13326 61 4XX 0.01054 -0.02229 0.00410 -0.02260 0.06521 62 4YY 0.01251 -0.02606 0.01039 0.00858 -0.05826 63 4ZZ 0.00910 -0.02471 0.02343 -0.01353 0.04602 64 4XY 0.00019 -0.00518 -0.00532 -0.00144 -0.00990 65 4XZ 0.00042 0.00799 0.00120 -0.01354 0.00306 66 4YZ 0.00043 -0.00377 0.00161 0.01674 0.03264 67 8 O 1S 0.02626 -0.03527 -0.07229 0.05257 0.02101 68 2S -0.02388 0.03954 0.05433 0.02254 0.03310 69 2PX 0.12913 0.13685 0.23456 -0.04588 -0.06371 70 2PY -0.05588 0.08587 0.04783 -0.05317 0.01070 71 2PZ 0.02567 0.03831 -0.12224 0.03692 -0.01602 72 3S -0.40108 0.58083 1.51987 -1.66066 -0.81467 73 3PX 0.26051 0.35271 0.60780 -0.02136 0.05477 74 3PY -0.08022 0.24711 0.43331 -0.69480 -0.37423 75 3PZ 0.07075 0.00129 -0.30438 0.10626 -0.00269 76 4XX 0.02098 -0.02095 -0.03604 0.01759 0.01114 77 4YY 0.00837 -0.01280 -0.01823 0.02320 -0.02650 78 4ZZ 0.00781 -0.00899 -0.04723 0.06023 0.06392 79 4XY -0.00440 0.00332 0.02369 0.00299 0.00957 80 4XZ -0.00077 -0.00377 -0.00439 0.02480 0.01642 81 4YZ -0.00075 -0.00664 -0.00857 -0.01082 0.00344 82 9 H 1S -0.03122 0.04084 0.03924 -0.02937 0.23014 83 2S -1.30973 -0.06231 0.05311 -0.15320 -0.02377 31 32 33 34 35 V V V V V Eigenvalues -- 0.50360 0.53262 0.54560 0.58528 0.60600 1 1 C 1S -0.00028 -0.00684 -0.01019 0.01502 0.00045 2 2S 0.23370 0.08228 0.05420 0.20334 -0.14033 3 2PX 0.34866 0.41520 -0.21568 -0.33285 0.07595 4 2PY -0.47074 0.07704 0.24928 0.13040 -0.13217 5 2PZ 0.50672 0.40286 0.05550 0.13243 0.05494 6 3S -0.30947 -0.05947 0.04197 -0.47505 0.14999 7 3PX -0.33395 -0.78131 0.68454 1.15654 -0.20661 8 3PY 0.75083 -0.17319 -0.32527 0.07378 0.29793 9 3PZ -0.70931 -0.52985 -0.26997 -0.17638 0.09855 10 4XX 0.04851 0.02175 0.01994 0.02150 -0.03843 11 4YY 0.00024 -0.00638 0.00084 -0.02190 0.00618 12 4ZZ 0.00876 -0.03014 -0.01397 0.05610 -0.00634 13 4XY 0.01163 0.00679 0.01051 0.02592 -0.01805 14 4XZ -0.03169 0.02779 -0.02754 -0.07989 0.02164 15 4YZ -0.01371 -0.01061 -0.02624 0.00982 0.01407 16 2 C 1S 0.00125 -0.03928 -0.02096 0.03186 -0.00493 17 2S 0.01038 -0.11636 -0.28201 0.25702 0.28448 18 2PX 0.09408 -0.12772 0.10753 0.05295 -0.19733 19 2PY 0.24020 -0.11315 -0.31036 0.17197 -0.47445 20 2PZ 0.33747 -0.50384 0.38040 -0.34854 -0.40277 21 3S 0.10249 0.56320 0.27642 -0.92134 0.07467 22 3PX -0.07897 -0.39334 -0.14763 0.08211 -0.08392 23 3PY -0.26999 0.22747 0.16520 0.00242 0.57617 24 3PZ -0.38384 0.82448 -0.36539 0.37350 0.79499 25 4XX -0.01531 -0.00298 -0.01947 0.10465 0.03673 26 4YY -0.00732 -0.02122 -0.09235 -0.00451 0.00309 27 4ZZ 0.01055 -0.00669 0.02494 -0.02751 0.01308 28 4XY -0.00542 0.01422 -0.00806 -0.03419 -0.06880 29 4XZ -0.00661 0.05033 0.00725 -0.02231 -0.02349 30 4YZ -0.00253 -0.02601 0.00845 -0.00767 0.06468 31 3 C 1S 0.02824 -0.01721 -0.01855 0.00187 0.00043 32 2S 0.12244 0.05823 -0.14009 0.49470 -0.08096 33 2PX 0.08772 -0.46962 -0.46660 -0.14283 0.34317 34 2PY -0.09355 0.18288 -0.29277 -0.13171 -0.43031 35 2PZ 0.22311 -0.05490 0.40541 0.03044 0.46428 36 3S -0.25401 -0.73714 0.12883 -0.78936 -0.22476 37 3PX -0.04203 0.50035 0.63949 0.49568 -0.55124 38 3PY 0.18555 -0.13015 0.31293 0.15673 0.86757 39 3PZ -0.10888 0.10321 -0.44461 -0.17325 -0.56493 40 4XX 0.03712 -0.04169 -0.03710 -0.02853 0.00566 41 4YY 0.03086 -0.00810 0.02171 0.07141 -0.00626 42 4ZZ -0.00927 0.01974 -0.03378 0.02378 -0.01243 43 4XY -0.01804 0.00913 0.01107 0.02586 0.06193 44 4XZ 0.00534 -0.01445 -0.00326 -0.02475 0.04518 45 4YZ 0.02766 0.01929 -0.04907 0.04836 -0.01758 46 4 H 1S 0.24030 -0.03536 0.14458 0.41098 -0.12195 47 2S 0.01118 -0.18868 0.24317 0.43240 -0.02244 48 5 H 1S 0.00492 -0.14204 -0.15998 0.34146 0.18583 49 2S -0.02236 0.31484 -0.03066 -0.14037 0.10755 50 6 H 1S 0.16022 -0.02431 -0.12666 0.23857 -0.07571 51 2S -0.08432 0.07545 0.06170 -0.04638 -0.16424 52 7 O 1S 0.00159 0.00218 0.01101 -0.01520 -0.00133 53 2S 0.08489 -0.14155 -0.15799 0.10195 0.02912 54 2PX 0.04874 -0.12174 -0.18409 -0.25681 0.20545 55 2PY -0.06683 0.08560 0.06355 0.10039 -0.09328 56 2PZ 0.10528 -0.02022 0.07000 -0.04677 0.04780 57 3S -0.34166 0.54378 0.34519 0.25520 -0.37651 58 3PX 0.10862 0.15147 -0.06812 0.20583 -0.08377 59 3PY 0.16522 -0.02485 -0.04138 -0.05443 -0.00419 60 3PZ 0.02707 0.11973 0.10409 0.14726 -0.00737 61 4XX 0.01776 0.01870 -0.03423 0.05854 -0.05058 62 4YY -0.00188 -0.04877 -0.01762 0.03249 0.00491 63 4ZZ 0.04036 -0.05342 -0.03200 0.00722 0.01917 64 4XY -0.03415 0.00362 -0.00681 -0.02519 -0.02686 65 4XZ 0.00426 0.04503 0.02709 0.04046 -0.02485 66 4YZ 0.01723 -0.00121 -0.01021 -0.00909 -0.01889 67 8 O 1S -0.01262 0.00757 0.02053 -0.01740 0.00345 68 2S 0.02443 -0.09478 -0.11614 0.11496 -0.03687 69 2PX 0.09217 0.07008 -0.07734 0.04888 -0.02971 70 2PY -0.07289 -0.07095 -0.07799 -0.02980 -0.19190 71 2PZ 0.11466 -0.01467 0.05239 0.12484 0.04771 72 3S 0.20891 0.06023 -0.15120 -0.05091 0.25158 73 3PX -0.15467 -0.24695 0.18718 0.30757 -0.13322 74 3PY 0.11207 -0.10709 0.01329 0.26541 0.02334 75 3PZ 0.07484 -0.00136 0.08828 -0.20536 -0.04556 76 4XX 0.06389 0.01873 -0.02967 -0.01215 0.00645 77 4YY -0.00457 -0.04273 0.02531 0.05129 0.02392 78 4ZZ -0.03156 -0.02251 -0.02672 0.02651 -0.02089 79 4XY -0.01722 -0.02593 0.03621 -0.02436 0.04417 80 4XZ 0.01650 -0.00919 0.00628 0.01612 -0.04315 81 4YZ 0.02123 -0.03139 0.00467 -0.02416 -0.05812 82 9 H 1S -0.02938 -0.17389 -0.11112 0.30692 0.08671 83 2S -0.04405 -0.02506 -0.16736 -0.05746 0.12270 36 37 38 39 40 V V V V V Eigenvalues -- 0.64089 0.69324 0.77673 0.79036 0.83271 1 1 C 1S 0.01104 0.01819 0.03557 -0.03980 -0.02777 2 2S 0.01355 0.08531 0.23192 -0.04123 0.13801 3 2PX -0.06466 -0.00738 0.16916 -0.57132 -0.13728 4 2PY 0.11351 0.09767 0.21265 0.02772 -0.00022 5 2PZ 0.06175 0.16294 0.08834 0.78852 0.14378 6 3S -0.06228 -0.14651 -0.53449 0.36479 -0.07833 7 3PX 0.17581 0.24936 -0.16323 1.81378 0.33458 8 3PY -0.42186 -0.30359 -0.22265 0.07489 -0.02098 9 3PZ -0.28618 -0.53951 -0.10417 -1.86391 -0.23770 10 4XX 0.05579 0.06286 0.02956 -0.09050 -0.02315 11 4YY 0.02038 0.00265 0.03034 0.02638 0.01516 12 4ZZ -0.02905 -0.00931 0.02505 0.04294 -0.01377 13 4XY 0.07091 0.06253 0.00182 -0.04817 -0.02804 14 4XZ -0.01717 -0.05532 -0.04514 0.06731 0.03784 15 4YZ -0.01779 -0.02637 0.04078 0.04030 -0.04239 16 2 C 1S 0.03953 0.00485 -0.03124 0.02523 0.01952 17 2S -0.53255 -0.26446 0.06972 -0.10520 0.06851 18 2PX 0.20837 0.27620 -0.49247 -0.29448 0.50795 19 2PY 0.48830 -0.54651 0.01156 -0.05239 0.12590 20 2PZ -0.42803 0.00510 0.03140 0.07155 -0.10992 21 3S -0.11475 0.93591 -0.02982 -0.23127 1.72283 22 3PX 0.50081 -1.22365 1.97604 1.30166 -2.59940 23 3PY -0.87759 1.28394 -0.32049 -0.12678 0.50480 24 3PZ 0.49163 0.23298 -0.51092 -0.39496 0.35040 25 4XX -0.04705 -0.00554 -0.11256 0.02019 0.01450 26 4YY 0.04417 0.00119 -0.01583 -0.02369 0.09261 27 4ZZ -0.02544 -0.01585 0.04492 -0.01595 -0.00381 28 4XY 0.07887 -0.08124 -0.04762 0.02761 -0.03820 29 4XZ -0.01722 0.02240 -0.00499 -0.00318 -0.05285 30 4YZ -0.02526 0.02846 0.04009 -0.00136 0.06484 31 3 C 1S -0.03735 -0.04494 -0.01270 -0.00386 0.00635 32 2S -0.45456 -0.10762 -0.12654 0.00267 0.14009 33 2PX 0.23242 0.47685 0.06522 0.08272 -0.11767 34 2PY -0.07973 0.20263 -0.08492 0.13905 -0.68502 35 2PZ 0.32879 -0.37600 -0.14053 -0.07528 -0.47219 36 3S 1.66447 -0.87721 1.41241 0.77373 -1.59982 37 3PX -0.60535 -0.94820 -0.35000 -0.18938 0.43106 38 3PY -0.48056 0.13016 0.06330 -0.76557 3.34690 39 3PZ -1.02873 0.84351 0.25654 -0.14279 2.19970 40 4XX 0.03603 -0.03876 -0.01819 0.03340 -0.00808 41 4YY -0.07940 -0.07576 0.01102 -0.00313 -0.03916 42 4ZZ -0.01391 0.03478 -0.03616 0.00855 -0.03498 43 4XY 0.00782 0.05035 -0.06301 -0.01230 0.02081 44 4XZ -0.02615 0.02713 -0.05235 0.01491 0.00507 45 4YZ -0.03736 -0.06047 -0.03460 0.01006 -0.04625 46 4 H 1S 0.17063 0.40225 0.36780 -0.53164 -0.32225 47 2S -0.04851 -0.06128 -0.18885 2.01574 0.53350 48 5 H 1S -0.10314 0.15971 -0.36632 0.09794 -0.07202 49 2S -0.26968 0.62586 -0.97754 -0.92577 1.40301 50 6 H 1S -0.25704 -0.22274 -0.36308 -0.08479 -0.17769 51 2S 0.49589 -0.02164 -0.14844 0.32793 -2.03499 52 7 O 1S 0.01525 0.00685 -0.00677 0.01313 -0.00583 53 2S 0.01442 -0.07943 0.18403 -0.02174 -0.16854 54 2PX 0.03614 -0.12620 -0.07231 0.11926 0.00856 55 2PY -0.11515 -0.01308 -0.19012 -0.08207 -0.03076 56 2PZ 0.07664 0.15330 -0.33932 0.05787 -0.15800 57 3S -0.69197 -0.08681 -0.29331 -0.47549 1.00727 58 3PX -0.37972 0.02202 0.10734 -0.30651 0.29373 59 3PY 0.03240 0.07148 -0.12078 0.35457 -0.21084 60 3PZ -0.06007 -0.15545 0.18925 -0.03877 0.13168 61 4XX -0.07481 -0.03873 0.02527 -0.01752 0.00313 62 4YY 0.05506 0.00905 0.09543 -0.03631 -0.02368 63 4ZZ 0.03512 -0.02227 0.05656 0.01518 -0.08636 64 4XY -0.01199 -0.03184 0.03273 0.02744 -0.00687 65 4XZ -0.01804 -0.04660 0.02627 -0.01124 0.02967 66 4YZ -0.01113 0.01580 -0.01385 0.00656 0.02055 67 8 O 1S -0.01640 0.01813 -0.00506 0.01432 -0.01800 68 2S 0.10491 0.05288 -0.07352 0.05088 0.16616 69 2PX 0.01562 0.01168 -0.16939 -0.10327 0.12408 70 2PY 0.30379 -0.17741 -0.11829 0.12888 0.01578 71 2PZ -0.10023 0.05485 0.19679 -0.02750 0.10244 72 3S -0.40884 -0.31535 0.71992 -0.40606 -0.56242 73 3PX 0.17667 0.24445 -0.16915 0.36451 -0.00600 74 3PY 0.03145 -0.10983 0.40863 -0.23911 0.20251 75 3PZ -0.03154 -0.02423 -0.18856 0.14385 0.03863 76 4XX -0.01007 0.05896 0.01468 -0.05259 0.03811 77 4YY -0.05690 0.03011 0.03067 0.04206 -0.03010 78 4ZZ 0.05066 0.04423 -0.04439 0.03666 0.06456 79 4XY -0.10591 0.03502 0.03553 0.02336 0.00457 80 4XZ 0.02863 0.00172 -0.01870 -0.00655 -0.02432 81 4YZ 0.03122 -0.01718 -0.00547 0.00231 0.02006 82 9 H 1S -0.14431 -0.10019 0.30590 0.28388 -0.19204 83 2S -0.07923 -0.21625 -0.08235 -1.44119 -0.04852 41 42 43 44 45 V V V V V Eigenvalues -- 0.85974 0.88773 0.90200 0.95426 0.96402 1 1 C 1S 0.01776 0.00824 -0.00299 0.00699 0.00413 2 2S -0.42498 -0.79478 -0.59295 0.37921 0.06594 3 2PX 0.08564 0.17918 0.24113 -0.13206 0.05331 4 2PY 0.20679 0.20351 0.16884 -0.02726 -0.12657 5 2PZ 0.18932 0.20655 0.03087 -0.06867 0.08648 6 3S 0.96412 1.81651 1.42943 -0.90494 -0.21626 7 3PX -0.23663 -0.42037 -0.09619 0.65801 -0.40016 8 3PY -0.29558 -0.36620 -0.00542 0.04185 0.28432 9 3PZ -0.18321 -0.37048 -0.26389 -0.01958 -0.21447 10 4XX -0.03312 -0.04650 -0.04348 0.08976 0.03912 11 4YY -0.03650 -0.07074 -0.07042 0.01881 -0.01113 12 4ZZ 0.04735 0.02659 -0.01186 -0.03257 -0.03616 13 4XY -0.03831 0.07288 -0.05546 -0.02220 -0.02540 14 4XZ -0.01905 0.02175 -0.09317 -0.01667 0.00652 15 4YZ 0.06922 0.06811 -0.04759 -0.01775 0.06327 16 2 C 1S -0.02102 -0.00790 0.04163 -0.00071 0.02079 17 2S 0.58544 -0.32809 0.15905 -0.05348 -0.38607 18 2PX 0.66227 0.05542 -0.17764 0.03462 0.16332 19 2PY -0.09388 0.09801 -0.05366 -0.25440 -0.28442 20 2PZ -0.05670 0.04969 0.08378 -0.15594 0.02844 21 3S -1.58197 0.50973 0.63362 -0.42701 1.86876 22 3PX -1.57857 -0.04362 -0.39168 1.38761 -1.05974 23 3PY 0.15807 -0.14066 0.09256 0.57871 0.75905 24 3PZ 0.30562 -0.28425 -0.09128 -0.02342 0.38443 25 4XX -0.08829 0.01973 0.08666 -0.06685 0.04935 26 4YY 0.10157 -0.04434 0.06167 0.06183 0.05359 27 4ZZ 0.07809 -0.01477 -0.04398 -0.03058 -0.04934 28 4XY 0.01721 -0.03337 0.08224 -0.06961 0.03180 29 4XZ 0.01880 0.01319 -0.09443 0.02205 -0.03789 30 4YZ 0.00050 -0.00420 -0.01475 -0.02817 -0.03940 31 3 C 1S -0.02142 0.02394 0.00817 0.00898 -0.01975 32 2S 0.38250 -0.73897 0.12374 0.09001 0.14659 33 2PX -0.01195 -0.04017 -0.14390 0.11243 0.22360 34 2PY 0.17535 -0.33242 -0.16990 -0.36509 -0.17388 35 2PZ 0.20529 -0.28372 -0.15334 -0.26255 0.03086 36 3S -0.93085 1.43380 -0.28787 0.71691 -1.56436 37 3PX 0.02963 0.10172 0.30868 -0.77566 -0.55136 38 3PY -0.73212 0.84766 0.74415 -0.38597 0.77558 39 3PZ -0.66666 0.66826 0.73288 -0.16517 0.15481 40 4XX 0.07836 -0.10651 0.06722 0.03448 -0.08269 41 4YY -0.06761 0.03248 -0.01433 -0.03524 -0.02210 42 4ZZ 0.03860 -0.02729 -0.02336 0.05513 0.04384 43 4XY -0.01118 0.05746 0.00189 0.07372 0.04931 44 4XZ 0.00072 0.02385 0.02395 0.02157 -0.02505 45 4YZ -0.03400 0.04350 0.00550 0.12567 -0.01764 46 4 H 1S 0.03346 0.10799 0.51667 0.12778 -0.07649 47 2S -0.31495 -0.64058 -0.73069 0.44332 0.02996 48 5 H 1S -0.54696 0.00908 0.31734 -0.60052 0.04954 49 2S 1.90451 -0.21128 -0.17363 -0.27409 0.26698 50 6 H 1S -0.10718 0.51736 -0.12256 0.69296 0.07932 51 2S 1.00743 -1.48358 -0.52709 -0.40952 -0.12991 52 7 O 1S 0.01204 -0.00151 0.00187 0.00655 0.00573 53 2S 0.04743 0.11641 -0.26191 -0.11119 0.45236 54 2PX 0.07933 -0.05746 0.25535 0.20382 -0.22773 55 2PY -0.09020 0.00748 -0.12066 0.04227 0.24395 56 2PZ -0.06124 0.09081 0.09988 0.13913 -0.48274 57 3S -0.24621 -0.26512 0.55014 -0.21135 -0.84783 58 3PX -0.29045 0.14726 -0.18992 -0.53293 0.39443 59 3PY 0.24484 0.00363 0.19024 -0.06608 -0.28825 60 3PZ 0.12168 -0.12447 -0.18090 -0.27287 0.64420 61 4XX 0.03430 0.04541 -0.06091 -0.03980 0.18547 62 4YY -0.02612 0.01339 -0.10695 -0.04686 0.11532 63 4ZZ 0.03487 0.02955 -0.09522 -0.03708 0.14861 64 4XY 0.01339 -0.05992 0.00106 -0.05946 -0.00933 65 4XZ -0.00168 -0.02820 0.03404 -0.00818 -0.04952 66 4YZ -0.01429 -0.03419 0.03622 -0.03040 0.00762 67 8 O 1S 0.00368 -0.01181 0.00165 -0.00237 -0.00973 68 2S 0.09288 -0.02576 -0.27270 -0.16299 -0.40120 69 2PX -0.13717 -0.05472 0.19035 -0.26523 -0.01401 70 2PY 0.07653 -0.19564 0.46051 0.20510 0.39522 71 2PZ -0.00215 -0.30965 0.06153 0.10626 -0.16838 72 3S -0.35811 0.11286 0.21642 0.77898 0.55534 73 3PX 0.22542 0.14046 -0.23515 0.40576 -0.14062 74 3PY -0.24502 0.39772 -0.76161 0.00029 -0.75176 75 3PZ -0.02548 0.31671 0.04311 -0.24466 0.28573 76 4XX 0.06087 -0.04787 -0.16142 0.05126 -0.12706 77 4YY -0.04890 0.00198 -0.09014 -0.06866 -0.16269 78 4ZZ 0.03248 0.00711 -0.09777 -0.09309 -0.14436 79 4XY 0.04370 -0.02967 -0.00550 0.02130 -0.05096 80 4XZ -0.01650 -0.00173 0.02002 -0.02224 0.03963 81 4YZ 0.00796 0.01792 -0.00078 -0.00531 0.00290 82 9 H 1S 0.54565 0.47730 0.09645 -0.21439 0.01813 83 2S -0.91071 -1.09299 -0.66231 0.49335 -0.06693 46 47 48 49 50 V V V V V Eigenvalues -- 0.99367 1.02940 1.08585 1.13023 1.23472 1 1 C 1S 0.00797 -0.00683 -0.03050 0.03799 0.05199 2 2S -0.21512 -0.28353 -0.73937 0.87906 0.66657 3 2PX 0.03785 0.05080 0.08807 0.21176 0.01318 4 2PY 0.04160 0.08996 -0.03552 0.19508 0.02154 5 2PZ -0.01571 -0.07726 0.05199 -0.11310 0.03618 6 3S 0.42261 0.61363 1.73710 -1.69446 -1.95067 7 3PX -0.59878 -0.07487 -0.25239 -1.12669 -0.05043 8 3PY -0.43637 -0.16119 0.01507 0.08618 -0.50654 9 3PZ 0.30594 0.28566 0.10672 0.72690 0.21830 10 4XX -0.02067 -0.03183 -0.08258 -0.01172 -0.00276 11 4YY 0.04852 -0.07662 -0.10210 0.13553 0.02389 12 4ZZ -0.05800 0.05191 0.06936 0.04018 0.03242 13 4XY 0.01985 -0.05105 -0.07806 -0.13902 -0.19147 14 4XZ -0.07221 -0.03777 0.00263 -0.01249 -0.11922 15 4YZ 0.12467 -0.05845 -0.04519 0.08765 0.02703 16 2 C 1S -0.02005 -0.01318 0.00515 0.01101 0.00067 17 2S -0.63504 -1.24191 -0.22580 -0.38201 -0.02972 18 2PX 0.09157 -0.10304 -0.07455 0.02188 -0.07058 19 2PY 0.01117 -0.05830 0.01807 -0.11889 0.01015 20 2PZ 0.02836 -0.01477 -0.00658 -0.00764 0.00489 21 3S 0.96709 4.72900 1.50060 2.09942 0.39434 22 3PX -0.39564 -0.58792 0.12494 -0.96469 -0.29881 23 3PY 0.02508 0.71499 0.38351 -0.18623 -0.80396 24 3PZ 0.48801 0.45053 0.36124 0.41944 0.24735 25 4XX 0.02579 -0.08319 0.00497 -0.06860 -0.08228 26 4YY -0.09226 -0.00140 0.03617 0.02892 0.03049 27 4ZZ -0.00142 -0.04557 -0.04452 0.05118 0.05046 28 4XY -0.01865 -0.03649 -0.03578 0.03587 -0.01200 29 4XZ 0.04487 0.01346 0.04879 -0.03341 0.04341 30 4YZ -0.04486 0.07284 0.01084 -0.05850 -0.14122 31 3 C 1S -0.00931 0.03225 -0.00594 -0.02569 -0.02942 32 2S -0.24885 1.36917 0.18181 0.03767 -0.67345 33 2PX 0.01887 0.13795 0.12386 -0.05558 -0.10142 34 2PY 0.11337 -0.12839 -0.15568 -0.19278 -0.00687 35 2PZ 0.05643 0.04039 0.01897 0.00921 -0.00034 36 3S -0.24796 -4.51644 -0.80178 -0.80267 2.40501 37 3PX 0.02009 -0.67258 -0.70196 -0.09914 -0.58227 38 3PY -0.33436 1.38113 0.91137 0.25225 0.09739 39 3PZ -0.34592 0.48493 0.48683 0.26963 -0.46140 40 4XX -0.05865 0.10254 0.02784 -0.12606 0.04165 41 4YY -0.01054 0.02071 -0.09434 -0.12174 -0.20318 42 4ZZ 0.04719 0.03064 0.03377 0.16912 0.15085 43 4XY 0.07587 0.01766 -0.04976 -0.09072 -0.04391 44 4XZ 0.04828 0.06397 -0.05219 0.09014 0.00471 45 4YZ 0.06266 0.00247 -0.00066 -0.01379 -0.04259 46 4 H 1S -0.17396 0.04816 -0.15277 -0.15437 0.17056 47 2S -0.48315 -0.38498 -0.47103 -0.17655 0.20398 48 5 H 1S 0.15155 0.00860 -0.12350 0.11246 0.16636 49 2S -0.10752 -0.61954 -0.22707 0.11615 0.03061 50 6 H 1S 0.20734 -0.05714 -0.13989 0.18513 -0.08871 51 2S 0.06906 0.33370 -0.25223 -0.18652 -0.27056 52 7 O 1S -0.01407 -0.00811 0.00887 -0.00382 0.01447 53 2S -0.32958 -0.16427 0.20938 0.08069 0.26443 54 2PX 0.14970 0.12835 -0.34540 -0.28348 0.42151 55 2PY -0.04418 0.01064 0.40910 -0.41337 0.48125 56 2PZ -0.32404 -0.06869 0.37854 0.26568 -0.01312 57 3S 0.71933 0.80797 -0.60461 0.19388 -0.92506 58 3PX -0.19828 0.03774 0.57540 0.44890 -1.25036 59 3PY 0.04933 -0.12332 -0.57255 0.36764 -1.14772 60 3PZ 0.48739 0.11112 -0.65514 -0.32733 -0.08733 61 4XX -0.06639 0.02110 0.04821 0.07312 0.13719 62 4YY -0.13164 -0.07335 -0.00083 0.04712 -0.04466 63 4ZZ -0.11678 -0.10756 0.14157 -0.03333 0.11337 64 4XY -0.08335 -0.02471 0.08445 0.09644 0.08394 65 4XZ -0.08576 0.03407 0.01656 -0.09654 -0.05864 66 4YZ -0.05268 0.06444 0.06460 -0.11390 0.02952 67 8 O 1S -0.00269 -0.00237 0.00421 0.00179 0.02759 68 2S 0.12818 0.27988 0.22367 0.37123 0.50695 69 2PX 0.13664 0.07994 -0.05073 0.17964 0.09221 70 2PY -0.00735 -0.12196 0.15684 0.24327 -0.04148 71 2PZ 0.62063 -0.22168 0.40419 -0.04537 -0.12410 72 3S -0.42917 -1.00930 -0.46486 -0.95423 -1.49499 73 3PX -0.22000 -0.18636 0.09743 -0.94557 -0.52582 74 3PY -0.05551 0.26280 -0.16943 -0.69023 -0.24678 75 3PZ -0.94548 0.34937 -0.60626 0.09691 0.23211 76 4XX 0.02458 0.09497 0.08975 0.13113 0.22357 77 4YY 0.05560 -0.03312 0.03286 -0.00226 0.07066 78 4ZZ 0.04400 0.16114 0.05898 0.09533 0.12530 79 4XY -0.01966 0.00711 0.01245 0.05944 0.11475 80 4XZ 0.05951 0.02952 -0.02468 0.02257 0.09323 81 4YZ 0.03982 -0.04095 -0.02244 0.04948 0.02284 82 9 H 1S 0.15022 0.07971 0.05517 0.30929 0.21533 83 2S -0.37987 -0.06499 -0.56717 0.49040 0.22904 51 52 53 54 55 V V V V V Eigenvalues -- 1.27468 1.33961 1.46573 1.48307 1.52204 1 1 C 1S -0.01721 0.00515 -0.04790 0.01187 -0.01099 2 2S 0.12889 0.33951 -0.91698 -0.11734 -0.16541 3 2PX 0.34860 0.19052 -0.20874 0.02758 -0.03687 4 2PY -0.02842 0.04675 -0.01111 -0.23097 0.05152 5 2PZ -0.04695 -0.03549 0.07524 0.05457 -0.01102 6 3S 0.45644 -0.37963 2.09502 -0.13832 0.50235 7 3PX 0.00405 -0.40376 0.97772 0.05046 -0.20499 8 3PY -0.21831 -0.22338 0.33394 0.04750 -0.00591 9 3PZ 0.33848 0.45463 -0.71645 -0.05615 0.08489 10 4XX -0.00039 -0.04857 0.02131 -0.20230 0.10842 11 4YY -0.01134 0.03092 -0.06252 0.28136 0.14197 12 4ZZ 0.06983 0.06561 0.01693 -0.09242 -0.26261 13 4XY 0.01416 0.01860 -0.27421 -0.00722 -0.15516 14 4XZ -0.08983 -0.04952 -0.08460 -0.22302 -0.20638 15 4YZ -0.02144 -0.00934 -0.25753 0.05672 0.35611 16 2 C 1S -0.00366 -0.03026 0.01119 0.01794 -0.00386 17 2S 0.03618 -0.32372 0.21312 0.12727 -0.00545 18 2PX -0.02033 0.15588 -0.05778 0.05331 -0.03708 19 2PY 0.04008 -0.00382 0.08742 0.00155 0.08389 20 2PZ 0.09151 -0.15391 -0.12064 -0.15796 -0.01276 21 3S 0.28043 0.26727 -1.82342 0.25742 0.11176 22 3PX -1.70072 -0.72664 0.77006 0.52400 -0.54161 23 3PY 0.74458 1.51823 -0.04435 -0.58021 0.59391 24 3PZ -0.07637 0.29474 -0.32635 -0.10376 -0.12812 25 4XX 0.14629 -0.02501 -0.06783 0.00630 -0.03415 26 4YY -0.05747 -0.23610 -0.03163 -0.13776 0.00933 27 4ZZ -0.10505 0.23049 0.06910 0.15505 0.03435 28 4XY -0.11023 -0.01395 -0.21769 0.08168 -0.14639 29 4XZ 0.08173 -0.21475 -0.11144 -0.28748 0.02311 30 4YZ -0.02090 0.08318 -0.27922 -0.00119 -0.14169 31 3 C 1S -0.00701 0.01324 0.01042 0.00250 0.02016 32 2S 0.06893 0.19636 0.00017 0.19444 0.30872 33 2PX -0.11572 -0.02427 -0.01321 0.15958 0.01778 34 2PY -0.04777 0.00315 0.04991 -0.03632 -0.01248 35 2PZ 0.03355 -0.11016 0.09504 -0.07158 -0.04745 36 3S -1.51405 -0.81464 0.44841 -0.54903 -1.21786 37 3PX 0.74685 -1.03775 0.59222 0.50030 0.15449 38 3PY 0.95377 0.60916 -0.80844 -0.07828 0.82936 39 3PZ 0.96387 0.27182 -0.31299 0.12212 0.76198 40 4XX -0.03134 -0.03140 -0.20546 -0.12393 0.11599 41 4YY -0.16254 0.17694 0.01343 0.25212 -0.00465 42 4ZZ 0.10802 -0.08282 0.20140 -0.11334 -0.12774 43 4XY -0.06573 -0.06276 -0.11452 -0.01696 0.14720 44 4XZ -0.00804 0.20211 0.02999 0.07057 -0.20071 45 4YZ 0.09883 -0.19228 0.01023 -0.10998 0.01924 46 4 H 1S -0.07146 -0.11228 0.00039 0.07798 -0.16516 47 2S -0.24349 -0.21902 0.22105 0.02612 -0.15391 48 5 H 1S 0.40921 0.13076 0.01933 -0.37297 0.18972 49 2S 0.63094 0.44594 -0.15399 -0.23355 0.24373 50 6 H 1S -0.16510 -0.04050 0.04210 0.07241 -0.15052 51 2S -0.52268 -0.08670 0.30446 0.06535 -0.30518 52 7 O 1S -0.03451 0.03103 0.01355 -0.02990 -0.01207 53 2S -0.51656 0.56706 0.21273 -0.85922 -0.01636 54 2PX -0.03937 0.22395 -0.02156 -0.14779 -0.04363 55 2PY -0.05339 0.04207 -0.18979 0.24700 -0.04778 56 2PZ -0.09040 0.20534 -0.08845 -0.05940 0.12331 57 3S 1.74199 -1.32175 -0.65066 1.97268 0.46738 58 3PX 0.42489 -0.65487 0.21594 0.63744 0.37832 59 3PY 0.00620 -0.29270 0.79233 -0.36986 0.06594 60 3PZ 0.25246 -0.47209 0.28177 0.25398 -0.28043 61 4XX -0.15336 0.26838 0.10692 -0.30108 -0.14759 62 4YY -0.18212 0.19579 0.20412 -0.16935 -0.12449 63 4ZZ -0.13111 0.01822 -0.11551 -0.10708 0.22710 64 4XY 0.00495 0.11277 0.11749 0.10934 -0.03667 65 4XZ -0.05309 0.04141 -0.13433 -0.13738 0.18072 66 4YZ 0.07864 -0.02280 0.20676 -0.06125 -0.27666 67 8 O 1S 0.00953 -0.04982 0.01525 0.00579 -0.02014 68 2S 0.38527 -0.62788 -0.08153 0.43885 -0.50694 69 2PX -0.70493 -0.30863 -0.00616 0.02739 -0.04469 70 2PY 0.12427 -0.03180 -0.08781 0.06356 -0.08690 71 2PZ -0.06855 0.13479 -0.02931 -0.16493 -0.04952 72 3S -0.74180 2.04968 0.08856 -0.87484 1.27250 73 3PX 1.48940 0.87684 0.58758 -0.28377 0.25821 74 3PY -0.18706 0.38943 0.32655 -0.17305 0.43724 75 3PZ 0.13202 -0.53644 -0.12622 0.30073 -0.00054 76 4XX 0.21638 -0.29042 0.21287 -0.01556 0.02539 77 4YY 0.09515 -0.08249 -0.06099 0.30863 -0.26465 78 4ZZ 0.00962 -0.13645 -0.11232 -0.03904 -0.07756 79 4XY -0.07749 -0.08660 0.17489 0.04071 0.13604 80 4XZ 0.08803 0.06898 0.12985 0.14914 0.36874 81 4YZ -0.14474 0.17734 0.18819 0.03408 0.01939 82 9 H 1S 0.00889 0.09193 -0.30039 0.00163 -0.07393 83 2S 0.15815 0.16415 -0.45817 0.02342 -0.09708 56 57 58 59 60 V V V V V Eigenvalues -- 1.57934 1.64319 1.66717 1.77395 1.83238 1 1 C 1S 0.02786 0.02543 0.01043 0.03181 0.04288 2 2S 0.00338 0.41006 0.27284 -0.41365 0.47407 3 2PX -0.14808 -0.05258 0.15678 -0.04159 0.10055 4 2PY -0.05193 0.11999 -0.06739 -0.11574 -0.00636 5 2PZ 0.04476 -0.06343 -0.01456 0.03273 -0.03263 6 3S -0.52830 -1.03627 -0.55972 0.44097 -1.30198 7 3PX 0.16698 -0.27526 -0.49318 0.66688 -0.77131 8 3PY -0.23013 -0.46672 0.00166 0.26339 -0.13145 9 3PZ -0.10746 0.43394 0.09120 -0.12336 0.51820 10 4XX 0.04051 0.33039 -0.33481 0.14773 -0.16170 11 4YY 0.13758 -0.38890 0.08876 0.44934 0.12551 12 4ZZ -0.18828 0.03023 0.21772 -0.42381 0.00495 13 4XY -0.22203 -0.09294 0.11133 -0.01739 -0.04996 14 4XZ -0.08445 0.20801 0.09032 0.34983 0.14336 15 4YZ 0.07676 0.19628 -0.10791 0.04050 -0.04827 16 2 C 1S 0.00869 -0.00690 -0.00021 -0.01046 -0.01298 17 2S 0.19863 -0.12339 -0.14596 -0.34783 0.08668 18 2PX 0.01042 0.00626 -0.00115 -0.01601 0.05598 19 2PY 0.14233 0.00354 -0.09544 -0.01655 0.24924 20 2PZ 0.02456 -0.09667 -0.04123 -0.00289 0.07823 21 3S -2.52221 1.00117 -0.47370 2.07899 0.74940 22 3PX 1.26027 -0.83078 -0.35888 -1.82027 0.11016 23 3PY 0.32414 0.35567 0.21774 0.74115 0.38339 24 3PZ -0.57706 0.28520 0.19152 0.55370 -0.24722 25 4XX 0.03395 -0.03724 -0.27291 -0.07805 0.37130 26 4YY 0.04325 -0.05547 0.15032 0.09879 -0.13895 27 4ZZ -0.09603 0.09114 0.09981 -0.00067 -0.21311 28 4XY 0.01228 -0.11510 -0.08774 -0.12630 -0.17358 29 4XZ 0.12623 -0.20578 -0.04834 0.03671 0.10615 30 4YZ 0.30440 -0.00453 -0.03144 -0.04348 -0.23595 31 3 C 1S 0.00546 0.00575 0.00098 0.01601 0.01236 32 2S -0.11868 0.04071 0.00841 0.15703 0.38463 33 2PX 0.01241 0.05309 -0.06147 -0.11214 0.12286 34 2PY 0.03254 0.05152 0.01271 0.04563 0.00902 35 2PZ 0.05713 0.02929 0.01924 0.02106 0.10191 36 3S 0.84470 -1.39085 -0.61243 -2.07770 -0.90918 37 3PX 0.22738 0.24342 0.37990 -0.14031 -0.15064 38 3PY -0.77896 0.80281 -0.36223 1.05231 1.41232 39 3PZ -0.29241 0.53321 -0.29173 0.56264 1.08260 40 4XX -0.10388 -0.00849 0.08413 0.06618 -0.30052 41 4YY -0.07414 0.09708 -0.14386 0.03136 0.14991 42 4ZZ 0.13986 -0.14959 0.02396 -0.12841 0.14781 43 4XY -0.26511 -0.06520 -0.08298 -0.04822 0.28381 44 4XZ 0.11116 0.02909 -0.30079 0.05180 0.09177 45 4YZ -0.03044 0.05341 -0.00804 -0.03946 0.33421 46 4 H 1S 0.11144 -0.02827 0.11578 0.31490 0.11210 47 2S 0.15431 -0.05692 -0.16333 0.17302 -0.27678 48 5 H 1S 0.01717 0.06141 0.33394 0.31034 -0.35110 49 2S -0.25468 0.28873 0.18761 0.58072 -0.03196 50 6 H 1S 0.12293 -0.09998 0.28421 -0.00308 -0.74930 51 2S 0.23905 -0.28179 0.24447 -0.26972 -0.49080 52 7 O 1S -0.02065 -0.06932 -0.00464 0.02862 -0.03079 53 2S -0.44088 -0.58786 -0.34290 -0.00980 -0.29057 54 2PX -0.03091 -0.07118 -0.01692 0.05658 0.03896 55 2PY 0.06592 0.01320 0.03684 0.10412 0.14859 56 2PZ -0.01374 0.01696 -0.08802 -0.03336 0.14845 57 3S 0.96431 2.11764 0.83994 -0.13482 1.27563 58 3PX 0.10851 0.38404 0.22291 -0.06590 0.34449 59 3PY -0.26484 -0.52052 -0.02498 0.01088 -0.62866 60 3PZ 0.13896 0.13877 0.25393 -0.00231 -0.22973 61 4XX -0.01356 -0.19801 -0.28613 0.00016 0.01490 62 4YY -0.21717 -0.58196 0.00007 0.24122 -0.01584 63 4ZZ -0.07997 0.15368 0.16284 -0.08696 -0.19880 64 4XY 0.29409 -0.05672 0.03701 0.22117 -0.16987 65 4XZ -0.27953 -0.11207 0.05123 0.12964 -0.16060 66 4YZ -0.01616 0.26409 0.08838 -0.24833 -0.10600 67 8 O 1S -0.04008 0.00993 -0.03887 0.03102 -0.05630 68 2S -0.82404 -0.12574 -0.30887 0.34095 -0.52803 69 2PX 0.03392 0.06565 -0.12468 -0.09560 0.03213 70 2PY -0.13379 0.01689 0.00535 0.08700 -0.01418 71 2PZ 0.03015 -0.05027 0.01109 -0.01416 -0.06417 72 3S 2.65973 0.13058 1.01982 -1.49616 1.98762 73 3PX 0.32891 -0.11473 -0.06052 0.43329 -0.35283 74 3PY 0.91793 0.00860 0.09925 -0.48015 0.53701 75 3PZ -0.10686 -0.04012 -0.13324 0.03223 -0.01939 76 4XX -0.17237 0.21358 -0.38662 0.37150 -0.26524 77 4YY -0.44165 0.05671 -0.24083 0.06919 -0.15041 78 4ZZ 0.10813 -0.21190 0.27879 -0.14855 -0.01826 79 4XY -0.03845 -0.12612 0.25368 -0.06929 0.03943 80 4XZ -0.07327 -0.17417 -0.15373 -0.39382 -0.15531 81 4YZ -0.15105 0.24137 0.35657 0.18291 0.18430 82 9 H 1S 0.05648 0.15486 0.02803 0.23908 0.26992 83 2S 0.01238 0.17127 0.04816 -0.19288 0.31771 61 62 63 64 65 V V V V V Eigenvalues -- 1.89390 1.96747 1.97725 2.08056 2.09175 1 1 C 1S -0.03172 -0.01197 -0.02836 -0.00004 -0.06358 2 2S -0.40191 -0.21187 -0.22120 0.12472 -0.33143 3 2PX -0.12612 -0.05155 0.04975 0.02577 0.08298 4 2PY -0.09536 -0.00835 0.00954 0.01083 0.02889 5 2PZ 0.02030 0.00223 0.03918 -0.02632 -0.04772 6 3S 0.79306 0.42320 0.84174 -0.23509 1.40918 7 3PX 0.66635 0.81581 0.67387 0.11140 1.17284 8 3PY 0.31637 0.07211 0.02078 -0.09744 0.14262 9 3PZ -0.32267 -0.42269 -0.50783 -0.17111 -0.77273 10 4XX 0.05248 -0.02969 0.00222 -0.17309 -0.29112 11 4YY -0.00809 -0.15506 -0.06819 0.11073 0.10920 12 4ZZ -0.07021 0.18756 0.06869 0.03718 0.11751 13 4XY 0.58447 0.13037 -0.29373 -0.33243 -0.20148 14 4XZ 0.07841 0.52118 0.17453 0.05224 0.31861 15 4YZ 0.36652 -0.14563 -0.17644 0.10669 0.65888 16 2 C 1S 0.01674 0.03086 0.00839 0.03265 -0.00508 17 2S 0.36992 0.17001 0.25083 0.20837 -0.04297 18 2PX -0.22373 0.00865 -0.27135 0.04937 0.04076 19 2PY 0.06063 -0.00008 0.30768 -0.03950 0.05008 20 2PZ 0.00553 -0.00662 0.04105 -0.10429 -0.02713 21 3S -0.15386 -0.64106 -0.40506 -2.70931 0.00009 22 3PX 0.54894 0.40600 -0.11357 1.41866 -0.14339 23 3PY -0.00359 -0.10169 0.39811 -0.61758 0.06978 24 3PZ -0.09958 -0.24066 0.03785 -0.53208 0.00007 25 4XX -0.25627 0.15352 -0.22188 0.13899 0.18646 26 4YY 0.09648 -0.27395 -0.01114 -0.16954 -0.04446 27 4ZZ 0.13810 0.21990 0.29531 0.07137 -0.19722 28 4XY -0.09883 0.01053 0.24840 0.10869 0.11243 29 4XZ -0.07484 0.23199 -0.06023 0.22543 0.04107 30 4YZ -0.04522 -0.19181 0.21789 0.05576 -0.02822 31 3 C 1S 0.00259 0.02116 0.00175 -0.04338 0.00583 32 2S 0.16050 0.34006 -0.10235 -0.62728 0.21845 33 2PX -0.04067 0.17359 -0.07555 0.29175 -0.07893 34 2PY -0.06080 -0.22430 0.10548 -0.02015 -0.04308 35 2PZ 0.07249 -0.08454 -0.03664 0.05879 -0.04131 36 3S 0.15672 -0.34585 -0.09417 2.80891 -0.26755 37 3PX -0.05206 0.33921 -0.34110 -0.11302 0.12013 38 3PY 0.65762 0.05889 0.17025 -1.65037 -0.15618 39 3PZ 0.18783 0.07444 0.16296 -1.02800 -0.04595 40 4XX -0.00985 -0.00686 0.08324 0.49647 -0.27423 41 4YY -0.24723 -0.10790 0.02883 -0.18591 0.27519 42 4ZZ 0.15760 0.18274 -0.09299 -0.30809 0.02107 43 4XY -0.21299 0.03756 0.32508 0.08196 -0.02671 44 4XZ 0.33391 0.03799 0.17735 0.36562 -0.03314 45 4YZ 0.15123 -0.13260 -0.15062 0.32675 -0.22293 46 4 H 1S 0.01457 0.34286 0.19346 0.21438 0.51742 47 2S 0.25488 0.29504 0.21006 0.06417 0.27097 48 5 H 1S 0.09247 -0.08774 0.35339 -0.08609 -0.07150 49 2S -0.30236 -0.08325 0.04471 -0.31950 0.07278 50 6 H 1S -0.21530 0.13185 -0.01275 0.07588 0.07151 51 2S -0.28891 -0.02842 -0.09395 0.50372 0.11217 52 7 O 1S 0.01812 -0.01111 0.02247 0.02899 0.00169 53 2S -0.04164 -0.15474 -0.01162 -0.15140 0.39825 54 2PX -0.08345 0.03803 -0.16731 -0.28258 0.14875 55 2PY 0.10741 -0.07477 0.05454 -0.04160 -0.07940 56 2PZ 0.02475 -0.10399 -0.06270 -0.13225 0.04238 57 3S -0.26917 0.46960 -0.43562 -0.58926 -0.84109 58 3PX 0.00604 0.06349 0.10995 -0.06732 -0.23810 59 3PY -0.16300 0.20979 0.07508 0.17206 0.45885 60 3PZ -0.10988 0.27989 0.02937 0.09635 -0.00626 61 4XX 0.28631 -0.06042 0.19012 0.09498 -0.02972 62 4YY -0.06070 -0.31869 -0.12655 0.05596 0.06366 63 4ZZ -0.19664 0.25530 0.01424 -0.15414 0.10009 64 4XY -0.15705 0.42790 -0.35663 0.17940 -0.01326 65 4XZ -0.07098 -0.00635 -0.25154 0.29950 -0.02007 66 4YZ -0.02248 -0.28907 -0.29950 0.29830 0.28130 67 8 O 1S -0.00434 0.00678 0.01198 -0.00303 0.01588 68 2S -0.00298 0.04143 0.14708 -0.01535 0.41610 69 2PX 0.01121 0.06331 -0.23527 0.00073 -0.13624 70 2PY 0.05788 0.00560 0.03367 -0.02170 0.00352 71 2PZ -0.03787 0.01255 0.03865 -0.04262 0.05510 72 3S 0.06575 -0.08451 -0.34660 0.51944 -1.28855 73 3PX 0.01320 0.17761 0.90123 0.19799 0.74633 74 3PY -0.01248 0.13624 -0.08794 0.25831 -0.17786 75 3PZ 0.06001 -0.05984 -0.06098 0.05640 0.02408 76 4XX -0.05832 -0.06079 0.20387 -0.09697 0.02147 77 4YY -0.09085 0.10118 -0.23051 0.07474 -0.03823 78 4ZZ 0.08103 0.03994 0.12134 0.03488 0.16116 79 4XY 0.17241 -0.02939 0.27946 0.10958 0.19854 80 4XZ 0.14118 0.26848 -0.08321 0.11363 -0.07990 81 4YZ 0.06169 -0.05339 0.01720 0.19857 -0.06108 82 9 H 1S -0.24705 -0.14544 -0.16240 -0.12495 -0.66622 83 2S -0.16499 -0.18776 -0.25271 0.07928 -0.29275 66 67 68 69 70 V V V V V Eigenvalues -- 2.16030 2.24385 2.27118 2.29114 2.39777 1 1 C 1S -0.04484 0.00572 -0.08132 0.00404 -0.01667 2 2S -0.18475 0.09084 -0.69890 -0.13493 -0.12937 3 2PX 0.00920 -0.07419 -0.11128 0.00772 0.00801 4 2PY 0.03539 -0.02078 -0.02859 -0.00634 -0.00210 5 2PZ -0.00252 0.01162 0.04202 -0.00326 0.00044 6 3S 0.87659 -0.30264 1.97611 0.15102 0.40200 7 3PX 0.54362 -0.09002 1.29566 0.32155 0.10655 8 3PY 0.00493 -0.14133 0.28151 0.07924 0.06496 9 3PZ -0.60057 -0.39328 -1.03366 -0.17256 -0.08268 10 4XX -0.22739 -0.26420 -0.09043 -0.07996 0.04864 11 4YY -0.06973 -0.21972 0.02449 0.13615 0.06358 12 4ZZ 0.23224 0.48222 0.03179 0.02168 -0.12560 13 4XY -0.08601 0.09822 -0.17358 -0.22799 -0.10167 14 4XZ -0.03922 -0.34493 -0.34101 0.34528 0.00408 15 4YZ 0.08035 0.00775 0.21995 -0.10693 -0.16025 16 2 C 1S -0.06598 0.02566 0.03865 0.01499 -0.03564 17 2S -0.33141 -0.01155 0.33811 -0.05625 -0.12480 18 2PX 0.05161 0.07411 -0.13205 0.20781 0.04468 19 2PY -0.14345 0.09405 -0.00002 -0.21728 0.06242 20 2PZ -0.00486 -0.06398 0.06982 -0.07328 0.09014 21 3S 2.09634 -1.05231 -0.27116 -0.92998 0.36745 22 3PX -1.23692 0.51370 0.35777 0.41505 -0.40650 23 3PY 0.17221 -0.03103 0.08660 -0.15703 -0.04387 24 3PZ 0.51380 -0.25484 -0.15281 0.02397 0.33871 25 4XX 0.05782 0.00439 -0.00511 0.01232 0.14483 26 4YY 0.39216 0.00356 -0.27431 -0.22401 -0.06928 27 4ZZ -0.58472 0.00708 0.40907 0.13144 -0.14045 28 4XY 0.08711 -0.44014 -0.06752 -0.34162 0.14646 29 4XZ -0.45368 0.30071 0.17386 -0.15926 -0.49072 30 4YZ -0.03344 -0.04076 0.19548 0.47513 -0.21540 31 3 C 1S 0.00577 -0.03505 0.03054 -0.05525 -0.00241 32 2S -0.08033 -0.44210 0.43480 -0.35955 -0.17903 33 2PX -0.06184 0.02227 -0.05707 -0.15044 0.09803 34 2PY 0.13912 0.13882 -0.09131 0.24554 0.13926 35 2PZ 0.10755 0.08033 -0.10080 0.01383 -0.01651 36 3S -1.19174 1.38354 -0.56631 1.68987 -0.17395 37 3PX -0.24859 -0.03197 0.15722 -0.05139 -0.07665 38 3PY 0.69671 -0.96005 0.59645 -0.90886 -0.03349 39 3PZ 0.28665 -0.37100 0.16594 -0.72308 -0.39746 40 4XX 0.20951 -0.13912 -0.03039 -0.08880 -0.23138 41 4YY -0.18014 0.44799 -0.39937 0.00690 -0.19693 42 4ZZ -0.12049 -0.40017 0.46773 -0.08205 0.43033 43 4XY 0.01149 -0.12614 0.04210 -0.36447 -0.19677 44 4XZ -0.10354 0.34724 -0.04717 -0.11876 0.45499 45 4YZ 0.18686 -0.02879 0.04301 0.42975 0.03148 46 4 H 1S 0.13172 -0.10357 0.03867 0.28311 -0.01084 47 2S 0.18667 0.16709 0.49359 0.06219 -0.00666 48 5 H 1S -0.10196 -0.00240 -0.00525 -0.18089 -0.11547 49 2S 0.36527 -0.10979 -0.13648 0.00037 0.21097 50 6 H 1S -0.06850 -0.04973 -0.03192 -0.17449 0.00310 51 2S -0.16686 0.27180 -0.18491 0.36700 0.17139 52 7 O 1S 0.00613 -0.00917 0.00365 0.01482 0.01670 53 2S 0.26560 0.04023 0.30101 0.35732 0.07032 54 2PX -0.01054 0.00605 0.00570 0.08556 -0.03397 55 2PY -0.09494 -0.01876 -0.06371 0.03258 0.00115 56 2PZ -0.04817 -0.09669 -0.03681 -0.01144 -0.10391 57 3S -0.58452 -0.23976 -0.66817 -1.15892 -0.42157 58 3PX -0.04717 -0.18803 0.03815 -0.43860 -0.09416 59 3PY 0.35194 0.03376 0.43788 0.07325 0.08571 60 3PZ 0.05739 0.22727 0.10103 -0.02363 0.31256 61 4XX 0.35084 -0.06574 -0.03581 -0.03953 -0.26062 62 4YY -0.29066 -0.13753 -0.10989 0.08900 -0.11114 63 4ZZ -0.00613 0.12136 0.17504 0.10781 0.47058 64 4XY 0.23519 0.10966 -0.12449 -0.26494 -0.18344 65 4XZ -0.17365 0.13470 -0.00108 0.00935 0.56529 66 4YZ -0.37833 -0.27685 -0.16384 -0.15658 -0.07627 67 8 O 1S 0.02563 -0.01937 0.01995 0.00525 0.01230 68 2S 0.08989 0.17893 0.30038 0.45157 -0.04817 69 2PX -0.13431 0.12240 0.06298 0.15092 -0.08638 70 2PY -0.27801 0.28408 0.03380 0.22127 -0.16717 71 2PZ 0.04681 -0.07528 -0.14013 -0.03872 0.05514 72 3S -1.41391 0.27209 -0.77067 -0.65373 -0.44382 73 3PX 0.16415 -0.16881 0.49142 0.05936 0.19851 74 3PY -0.13355 -0.17197 0.13285 -0.23106 -0.07511 75 3PZ 0.16992 0.05802 0.34377 -0.05057 -0.16428 76 4XX -0.10764 0.20821 -0.14596 0.01543 -0.01934 77 4YY 0.21367 -0.20638 0.35203 0.07521 -0.20610 78 4ZZ -0.10288 0.03504 0.01209 0.14259 0.19595 79 4XY -0.03072 0.08426 -0.31285 -0.02175 0.07581 80 4XZ -0.05533 -0.24306 -0.37102 0.34352 -0.21468 81 4YZ 0.11855 -0.06552 0.28733 -0.07759 -0.22127 82 9 H 1S -0.41343 -0.33310 -0.59634 -0.01885 0.05259 83 2S -0.29915 -0.01190 -0.44310 -0.05401 -0.13128 71 72 73 74 75 V V V V V Eigenvalues -- 2.54059 2.57471 2.64507 2.71363 2.77714 1 1 C 1S 0.11270 -0.10704 0.06213 -0.02696 0.02269 2 2S 0.23974 -0.18751 0.15642 -0.00573 -0.09538 3 2PX -0.06035 0.05858 -0.11099 0.09211 -0.02692 4 2PY -0.15903 0.14460 0.10821 -0.13269 -0.08617 5 2PZ -0.04760 0.03263 -0.09576 0.02847 0.01544 6 3S -1.95550 1.72543 -1.13166 0.25497 -0.22898 7 3PX -0.91913 0.87084 -1.03504 0.19871 0.10515 8 3PY -0.54374 0.44194 0.10227 -0.15888 -0.23154 9 3PZ 0.61317 -0.58268 0.44550 0.04584 -0.06380 10 4XX -0.06439 -0.06167 -0.66878 0.32774 0.15390 11 4YY -0.20440 0.25291 0.57048 -0.30972 -0.15311 12 4ZZ 0.59703 -0.51800 0.25893 -0.15982 0.14802 13 4XY -0.18388 -0.03071 -0.04767 -0.28718 -0.15472 14 4XZ 0.13549 0.00206 0.14059 0.06744 -0.02845 15 4YZ 0.31337 -0.13468 -0.07761 0.02222 0.06915 16 2 C 1S -0.00110 0.01207 -0.00308 -0.00843 0.05083 17 2S -0.11899 0.17512 -0.31381 0.28268 -0.26934 18 2PX 0.02826 -0.01022 0.11260 -0.11724 0.33058 19 2PY 0.15164 -0.07420 0.27005 -0.05876 -0.46797 20 2PZ 0.17205 0.15331 -0.10423 -0.05095 -0.20302 21 3S 0.33536 -0.42815 -0.14767 0.58339 -2.21188 22 3PX -0.14003 0.39504 0.46027 0.04013 0.96156 23 3PY 0.16548 -0.05180 0.17859 0.13186 -0.76908 24 3PZ 0.28457 0.11930 -0.19681 -0.18906 -0.41431 25 4XX -0.26571 -0.28753 -0.23124 0.16352 -0.16629 26 4YY -0.03751 -0.04115 0.35313 0.01866 -0.18859 27 4ZZ 0.42768 0.32481 -0.01602 -0.33524 0.33402 28 4XY -0.22470 -0.34681 -0.24421 -0.29295 0.74136 29 4XZ -0.39071 -0.17262 0.23777 0.15935 0.30323 30 4YZ -0.15214 -0.47616 -0.14011 -0.22606 -0.62145 31 3 C 1S 0.02565 -0.01788 0.03273 0.05520 -0.07455 32 2S -0.36914 -0.01038 0.10794 -0.17160 0.29591 33 2PX 0.19149 -0.09041 -0.07961 0.40402 0.23491 34 2PY 0.14441 0.00213 -0.04468 -0.01596 -0.45259 35 2PZ 0.09215 0.01510 -0.01625 0.17847 -0.26231 36 3S -0.70041 0.67835 -0.13823 -1.37358 2.47228 37 3PX 0.03374 -0.13986 -0.14929 0.49910 0.32035 38 3PY 0.29719 -0.52287 0.50023 0.61772 -0.88680 39 3PZ 0.21968 -0.24649 0.32942 0.66461 -0.52554 40 4XX -0.04352 0.18826 0.19778 -0.02091 0.12856 41 4YY -0.08817 0.05867 -0.11420 0.10234 0.26394 42 4ZZ 0.23288 -0.33424 0.02286 -0.00311 -0.38083 43 4XY 0.22835 0.17928 -0.16808 -0.39107 -0.79988 44 4XZ -0.23109 -0.00050 0.21063 -0.19692 -0.13233 45 4YZ 0.04698 0.08311 -0.29953 -0.61491 0.47447 46 4 H 1S 0.08098 0.07760 0.18699 -0.01876 0.00249 47 2S -0.28924 0.23826 -0.43037 0.00956 0.08141 48 5 H 1S 0.07181 0.02592 0.10116 -0.17580 0.20821 49 2S 0.05855 -0.13854 -0.23453 -0.10321 -0.32003 50 6 H 1S -0.03113 0.02213 0.09647 0.29464 -0.16470 51 2S -0.07851 0.15088 -0.31683 -0.39196 0.17646 52 7 O 1S -0.04499 0.03129 0.03285 -0.03942 0.00781 53 2S -0.79798 0.56231 -0.00520 -0.74803 0.03363 54 2PX -0.03914 -0.04955 -0.07347 -0.08498 0.05592 55 2PY 0.13554 -0.14378 -0.02404 0.06464 0.06370 56 2PZ 0.00239 0.01771 0.03993 -0.02541 0.00713 57 3S 2.21178 -1.70386 -0.03849 2.11532 -0.32280 58 3PX 0.44529 -0.13103 0.15352 0.94564 -0.40075 59 3PY -0.83366 0.86427 -0.15331 -0.40006 -0.30243 60 3PZ 0.21862 -0.26225 -0.20927 0.30918 -0.06184 61 4XX -0.01554 0.29116 0.07051 0.41422 -0.15954 62 4YY 0.27808 -0.31541 -0.07411 -0.18100 0.24045 63 4ZZ -0.55134 0.19554 0.24779 -0.43195 -0.01754 64 4XY 0.13433 0.07130 -0.45072 -0.34391 -0.15514 65 4XZ 0.21861 -0.23014 -0.09675 0.26776 -0.19456 66 4YZ -0.10529 0.23994 0.09167 -0.21091 -0.20644 67 8 O 1S -0.01355 0.01882 -0.05041 0.00607 0.00503 68 2S -0.41719 0.46811 -0.96801 0.29461 -0.23278 69 2PX 0.08544 -0.03863 0.12815 -0.06045 -0.12363 70 2PY -0.00821 0.06380 -0.08971 0.05085 -0.19123 71 2PZ -0.00255 0.01436 0.00981 -0.03240 0.05183 72 3S 1.19584 -1.19784 2.74545 -0.46860 0.42157 73 3PX -0.61978 0.33527 -0.81303 0.24759 0.14504 74 3PY 0.26835 -0.33811 0.95122 -0.00618 0.28835 75 3PZ -0.31789 -0.27283 -0.17497 0.12459 -0.10272 76 4XX 0.07757 -0.41840 0.03240 -0.45485 -0.14614 77 4YY -0.14192 0.01036 0.27983 0.23697 0.03332 78 4ZZ 0.02760 0.54138 -0.60071 0.27843 0.03493 79 4XY -0.30124 -0.23396 -0.21561 -0.05435 -0.06411 80 4XZ -0.14669 -0.21301 0.10290 0.04601 -0.12075 81 4YZ -0.48323 -0.45551 -0.20541 0.15089 -0.11048 82 9 H 1S -0.06848 -0.07307 0.06640 0.04570 -0.07577 83 2S 0.53229 -0.44644 0.40110 -0.05090 0.01179 76 77 78 79 80 V V V V V Eigenvalues -- 2.83005 2.89849 3.00286 3.78193 3.95348 1 1 C 1S -0.01435 -0.05757 0.00470 0.01243 -0.19185 2 2S -0.07266 -0.02950 0.09485 0.10331 1.81701 3 2PX -0.06177 0.05282 0.04873 0.03006 -0.09206 4 2PY 0.10987 -0.03089 -0.04120 -0.07857 -0.07661 5 2PZ -0.03860 0.01438 0.01391 0.00117 -0.00436 6 3S 0.35123 0.79152 -0.11537 -0.42052 -0.68849 7 3PX -0.17824 0.47424 0.05886 0.09699 -0.92386 8 3PY 0.36215 -0.02471 -0.23819 -0.29589 -0.31268 9 3PZ -0.03237 -0.11495 0.13151 0.18679 0.44288 10 4XX -0.34691 0.14502 0.18963 -0.00488 -1.02132 11 4YY 0.34979 -0.15669 -0.20138 -0.01494 -0.95383 12 4ZZ -0.04007 -0.23833 -0.01418 -0.00906 -0.86148 13 4XY 0.21155 -0.13577 0.00184 -0.00570 -0.02306 14 4XZ -0.07348 0.00986 -0.01311 0.04465 0.05766 15 4YZ -0.11916 -0.02946 0.08478 -0.01467 0.00715 16 2 C 1S 0.00619 -0.01484 -0.04094 0.02329 0.10880 17 2S -0.19992 -0.83832 -0.66105 0.16572 -0.58196 18 2PX 0.16327 0.55212 0.29411 -0.02012 -0.09091 19 2PY 0.06029 0.75638 0.71184 0.07083 -0.04492 20 2PZ -0.13018 -0.25901 -0.19557 -0.02294 0.04888 21 3S -0.87302 -1.15504 -0.54298 0.65180 -1.54686 22 3PX 0.07643 0.24512 0.09702 -0.21228 0.64395 23 3PY 0.04067 0.62801 0.64269 -0.57399 0.39513 24 3PZ -0.14114 -0.28307 0.02196 0.02814 -0.37503 25 4XX 0.44541 -0.45789 0.51588 -0.03181 0.36841 26 4YY -0.78601 0.07480 -0.66129 -0.04150 0.55757 27 4ZZ 0.21890 0.27791 0.03655 -0.02135 0.47184 28 4XY 0.16747 -0.29775 -0.59713 -0.03050 0.09644 29 4XZ -0.06629 0.32116 -0.11560 0.00206 -0.00667 30 4YZ -0.00306 0.34398 0.11033 0.00023 -0.11155 31 3 C 1S 0.01856 0.03122 -0.02609 -0.02963 0.08049 32 2S -0.12598 0.02383 0.22822 -0.01108 -0.28931 33 2PX 0.55973 0.21470 -0.40561 0.02731 0.04217 34 2PY -0.09799 -0.01763 0.13128 -0.01988 0.02793 35 2PZ 0.06156 0.09845 -0.13942 0.00999 -0.01503 36 3S -0.36386 -0.86039 0.49479 -0.70308 -0.77690 37 3PX 0.61218 0.41313 -0.63244 0.71745 0.45010 38 3PY -0.16445 0.13386 0.08979 0.02352 0.24497 39 3PZ 0.12701 0.25851 -0.10723 0.23767 0.34719 40 4XX -0.06881 -0.54726 0.71798 -0.01642 0.33546 41 4YY 0.04831 0.31554 -0.64766 0.01233 0.09307 42 4ZZ 0.03610 0.22848 -0.20919 -0.06029 0.34374 43 4XY -0.28932 0.07325 -0.03899 -0.01674 -0.06340 44 4XZ -0.65979 -0.11283 0.19155 0.01349 0.05801 45 4YZ 0.04330 0.23118 -0.24179 -0.10241 -0.06783 46 4 H 1S -0.01800 -0.02054 -0.05652 0.05885 0.10899 47 2S -0.08458 0.09022 -0.00822 0.00041 -0.50912 48 5 H 1S -0.13418 0.29309 -0.26750 -0.03157 0.01238 49 2S 0.13415 -0.07084 0.19819 -0.04192 -0.06866 50 6 H 1S 0.09659 -0.20696 0.25096 0.09477 0.00792 51 2S 0.00422 0.06785 -0.15444 -0.08209 -0.09224 52 7 O 1S -0.01679 -0.03969 0.02387 -0.42274 -0.28611 53 2S -0.11584 -0.18711 0.26492 -0.17197 -0.34553 54 2PX -0.00035 0.03957 -0.01783 -0.12658 -0.13268 55 2PY -0.08910 -0.03149 0.02557 0.10752 0.09746 56 2PZ 0.02889 0.02066 -0.01897 -0.08684 -0.03138 57 3S 0.62363 0.94808 -0.97094 4.26136 3.50558 58 3PX 0.79496 0.50881 -0.77927 0.59246 0.57285 59 3PY 0.45961 0.20245 -0.29529 -0.37648 -0.63260 60 3PZ 0.12117 0.22707 -0.33064 0.36696 0.17330 61 4XX 0.70948 0.21013 -0.44104 -1.30764 -1.00414 62 4YY -0.52973 -0.30984 0.40795 -1.33483 -0.73868 63 4ZZ -0.16371 -0.08676 0.02084 -1.51963 -1.04233 64 4XY -0.06460 0.17242 -0.07836 -0.00869 -0.04561 65 4XZ 0.25233 0.29344 -0.45496 0.10774 0.01099 66 4YZ 0.09521 0.03034 -0.09190 -0.04354 -0.07142 67 8 O 1S -0.03925 -0.03726 -0.02457 0.31965 -0.39173 68 2S -0.26034 -0.35395 -0.29613 0.11352 -0.54247 69 2PX 0.08536 -0.05634 0.09691 -0.00910 -0.00667 70 2PY 0.04553 0.12861 0.12980 0.13661 -0.23913 71 2PZ -0.03964 -0.03757 -0.05940 -0.06036 0.05487 72 3S 1.10774 1.72188 1.44562 -3.16415 5.01527 73 3PX 0.13278 1.16271 0.81111 -0.11970 -0.42152 74 3PY 0.21378 1.16171 0.78614 -0.44208 0.89697 75 3PZ -0.11229 -0.29582 -0.41865 0.21242 -0.19618 76 4XX 0.43782 -0.44451 -0.02746 1.01424 -1.09623 77 4YY -0.37662 0.85704 0.29693 1.02171 -1.31773 78 4ZZ -0.26524 -0.38733 -0.13549 1.15527 -1.42221 79 4XY 0.32022 0.72127 0.71902 -0.01841 -0.13118 80 4XZ -0.26224 -0.16186 -0.34057 0.03031 0.05273 81 4YZ -0.10002 -0.36218 -0.38207 0.07226 -0.00137 82 9 H 1S 0.00655 -0.03263 0.01656 0.10063 0.24073 83 2S 0.01106 -0.09645 0.04323 0.08445 0.05192 81 82 83 V V V Eigenvalues -- 4.15981 4.23731 4.34603 1 1 C 1S 0.12500 0.41103 0.06725 2 2S -0.26429 -2.32824 -0.28985 3 2PX -0.02327 0.03660 -0.00872 4 2PY -0.02012 0.00822 -0.01691 5 2PZ -0.02675 -0.05015 0.00882 6 3S -1.46279 -2.26193 -0.55734 7 3PX -0.81174 -0.45340 -0.14608 8 3PY -0.33651 -0.11367 -0.03345 9 3PZ 0.42364 0.44519 -0.01714 10 4XX 0.26329 1.60837 0.23046 11 4YY 0.32157 1.54611 0.20907 12 4ZZ 0.41398 1.54422 0.25012 13 4XY -0.06848 0.01474 -0.03082 14 4XZ 0.02022 -0.02147 -0.01448 15 4YZ -0.02328 -0.01924 -0.02579 16 2 C 1S -0.36062 0.09036 0.29790 17 2S 2.17985 -0.65133 -1.61891 18 2PX 0.08702 -0.00669 -0.29046 19 2PY 0.20062 -0.06341 0.10677 20 2PZ -0.04960 0.00134 0.18154 21 3S 0.11685 -0.63093 -1.65547 22 3PX 0.36977 0.12233 0.11195 23 3PY 0.28162 0.31455 -0.34542 24 3PZ -0.13372 -0.15459 -0.14499 25 4XX -1.46630 0.40094 1.29144 26 4YY -1.36469 0.43982 1.42058 27 4ZZ -1.29184 0.34947 1.09593 28 4XY -0.06249 0.04349 -0.11702 29 4XZ 0.05753 0.01824 -0.14118 30 4YZ 0.01014 -0.06711 0.07231 31 3 C 1S -0.24065 0.14473 -0.38022 32 2S 1.61396 -0.93771 2.22191 33 2PX 0.19465 -0.04120 -0.00777 34 2PY -0.07363 -0.00993 0.26268 35 2PZ -0.02778 -0.01843 0.17092 36 3S 0.30288 -0.62081 1.80763 37 3PX 0.03135 0.06177 0.32338 38 3PY -0.01893 0.10018 -0.28726 39 3PZ 0.10634 0.22354 -0.02959 40 4XX -0.93543 0.65836 -1.68351 41 4YY -0.92256 0.54783 -1.64082 42 4ZZ -0.92376 0.56066 -1.49381 43 4XY -0.05851 0.03524 0.18115 44 4XZ -0.04428 0.04795 0.00458 45 4YZ -0.00574 -0.02167 -0.18884 46 4 H 1S -0.04465 -0.18146 -0.02119 47 2S -0.21818 0.19888 0.07369 48 5 H 1S 0.22875 -0.03102 -0.14160 49 2S -0.36799 0.08667 0.29914 50 6 H 1S 0.15644 -0.06929 0.19952 51 2S -0.19758 0.03297 -0.36043 52 7 O 1S -0.13784 -0.14890 -0.02750 53 2S -0.18850 -0.04741 -0.16357 54 2PX -0.00121 -0.06843 0.04365 55 2PY 0.05341 0.01144 0.01116 56 2PZ 0.00145 -0.00224 0.00974 57 3S 1.73488 1.77190 0.43716 58 3PX 0.27437 0.12369 0.28666 59 3PY -0.39136 -0.25950 -0.06015 60 3PZ 0.14197 -0.02783 0.15056 61 4XX -0.32943 -0.52034 0.20435 62 4YY -0.41497 -0.56394 -0.13693 63 4ZZ -0.47650 -0.47597 -0.11267 64 4XY 0.01395 -0.02888 -0.00565 65 4XZ 0.12298 -0.05660 0.17899 66 4YZ 0.00854 0.05794 0.03463 67 8 O 1S -0.21100 -0.19671 -0.02064 68 2S -0.28965 -0.17154 -0.01364 69 2PX 0.09699 -0.04695 -0.05019 70 2PY 0.01835 -0.09636 -0.12387 71 2PZ -0.01092 0.01714 0.02875 72 3S 2.93980 2.50811 0.24146 73 3PX -0.17161 -0.10540 -0.20101 74 3PY 0.69680 0.33708 -0.18131 75 3PZ -0.24907 -0.04015 0.08160 76 4XX -0.58866 -0.76533 -0.12406 77 4YY -0.49057 -0.61235 -0.24149 78 4ZZ -0.77544 -0.61334 -0.04334 79 4XY 0.09954 0.03146 -0.10877 80 4XZ -0.04460 0.00843 0.06552 81 4YZ -0.12520 0.00663 0.06662 82 9 H 1S 0.12079 -0.00725 -0.00226 83 2S 0.27516 0.62372 0.10644 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05216 2 2S -0.06985 0.34961 3 2PX 0.02307 -0.04971 0.30513 4 2PY 0.00919 -0.02458 0.01984 0.32141 5 2PZ 0.00694 -0.01317 -0.05564 0.03620 0.45781 6 3S -0.18097 0.31931 -0.03218 0.03269 -0.01691 7 3PX 0.00503 -0.02161 0.12430 0.00935 0.03023 8 3PY -0.00072 -0.00470 0.00770 0.17677 0.00549 9 3PZ 0.00763 -0.00738 -0.00675 0.00352 0.18734 10 4XX -0.01860 0.00130 0.00661 -0.00493 0.02195 11 4YY -0.01391 -0.00976 0.00209 0.01488 -0.00590 12 4ZZ -0.01783 0.00047 -0.00310 -0.00889 -0.01656 13 4XY -0.00246 0.00557 -0.00681 0.00216 0.00330 14 4XZ 0.00425 -0.00989 0.00974 0.00458 -0.00773 15 4YZ -0.00147 0.00345 0.00223 -0.01029 -0.01734 16 2 C 1S -0.00252 0.00484 0.01340 0.00082 0.00374 17 2S 0.00511 -0.01259 -0.03276 -0.00288 -0.00663 18 2PX -0.01328 0.03234 0.06761 -0.02612 0.01767 19 2PY 0.00176 -0.00785 0.01352 -0.01266 0.00373 20 2PZ 0.01365 -0.02843 -0.00843 -0.10269 -0.01470 21 3S 0.00940 -0.01596 -0.04477 -0.02930 -0.03496 22 3PX -0.01032 0.01873 0.03043 -0.00202 0.00539 23 3PY 0.00087 -0.00303 0.00490 0.00363 -0.01001 24 3PZ 0.00935 -0.01735 0.01113 -0.09669 -0.00512 25 4XX -0.00182 0.00432 0.01639 -0.00266 0.00728 26 4YY 0.00290 -0.00551 -0.01437 0.00466 -0.00511 27 4ZZ -0.00066 0.00102 0.00250 -0.00134 -0.00016 28 4XY -0.00007 0.00006 0.00246 0.00217 0.00171 29 4XZ 0.00040 -0.00078 -0.00340 0.00117 -0.00139 30 4YZ 0.00051 -0.00101 0.00476 -0.00534 0.00555 31 3 C 1S -0.00368 0.00675 0.01029 0.00785 0.00157 32 2S 0.00820 -0.01984 -0.02561 -0.02091 -0.00590 33 2PX 0.00384 -0.01242 -0.04071 0.03108 -0.01865 34 2PY -0.01396 0.03085 -0.01135 0.06027 -0.02886 35 2PZ -0.00330 0.00905 0.06738 -0.02890 0.03732 36 3S 0.00748 -0.01049 -0.03611 -0.01182 0.00227 37 3PX 0.00079 -0.00712 -0.01633 0.03337 0.00517 38 3PY -0.00591 0.01071 -0.02121 0.03283 -0.03476 39 3PZ 0.00742 -0.01339 0.04265 -0.05574 0.03263 40 4XX 0.00069 -0.00086 0.00188 -0.00341 0.00003 41 4YY -0.00099 0.00193 0.00210 0.00550 0.00021 42 4ZZ -0.00044 0.00019 -0.00052 0.00160 0.00111 43 4XY -0.00204 0.00466 0.00543 0.01379 0.00163 44 4XZ 0.00083 -0.00147 0.00200 -0.00733 0.00184 45 4YZ -0.00054 0.00082 -0.00134 0.00768 -0.00157 46 4 H 1S -0.06995 0.14665 -0.17749 -0.05584 0.17887 47 2S -0.01755 0.04352 -0.10684 -0.04434 0.17284 48 5 H 1S -0.01066 0.02447 0.06100 -0.01444 0.02669 49 2S -0.00771 0.01958 0.07868 -0.02590 0.04203 50 6 H 1S -0.00712 0.01457 0.00862 0.03854 -0.00158 51 2S -0.01207 0.02391 0.01709 0.06398 0.00480 52 7 O 1S -0.00263 0.00697 -0.00274 -0.00737 -0.00172 53 2S 0.00629 -0.01783 0.00528 0.02019 0.00022 54 2PX 0.00502 -0.00665 0.02212 -0.08560 0.02733 55 2PY 0.04732 -0.09180 -0.03229 -0.31764 0.03130 56 2PZ -0.01099 0.02662 -0.01496 0.08408 -0.05131 57 3S 0.03379 -0.06584 0.01304 -0.04871 0.03986 58 3PX -0.00206 0.00363 0.01623 -0.04450 0.02052 59 3PY 0.02268 -0.04807 -0.01737 -0.19473 0.01222 60 3PZ -0.00716 0.01622 -0.01602 0.06081 -0.05079 61 4XX 0.00058 -0.00226 -0.00330 -0.00308 -0.00057 62 4YY -0.00673 0.01221 0.00157 0.01679 -0.00690 63 4ZZ -0.00044 0.00025 -0.00049 0.00178 -0.00020 64 4XY 0.00010 -0.00013 -0.00561 -0.00374 -0.00141 65 4XZ 0.00006 -0.00010 0.00218 -0.00118 -0.00084 66 4YZ 0.00255 -0.00458 -0.00077 -0.01053 -0.00408 67 8 O 1S -0.00030 0.00206 -0.01687 -0.00352 -0.01144 68 2S 0.00262 -0.01059 0.03350 0.00464 0.02849 69 2PX 0.04374 -0.08639 -0.28254 0.05790 -0.12467 70 2PY -0.02509 0.05017 0.07196 0.01465 0.00475 71 2PZ -0.02214 0.04239 0.00885 0.06135 -0.04742 72 3S 0.01336 -0.02452 0.03221 0.06015 0.03791 73 3PX 0.01881 -0.04063 -0.17166 0.04258 -0.08705 74 3PY -0.02498 0.04944 0.07061 0.01396 0.00598 75 3PZ -0.01527 0.02986 -0.00585 0.05998 -0.04996 76 4XX -0.00551 0.00950 0.00711 -0.00657 -0.00032 77 4YY -0.00074 0.00029 0.00207 -0.00124 0.00221 78 4ZZ 0.00114 -0.00268 -0.00437 -0.00176 -0.00038 79 4XY 0.00285 -0.00529 -0.01288 -0.00423 -0.00594 80 4XZ -0.00094 0.00191 0.00347 -0.00368 -0.00872 81 4YZ 0.00000 -0.00002 -0.00049 -0.00163 -0.00104 82 9 H 1S -0.05736 0.12184 0.00588 -0.10915 -0.26770 83 2S -0.00260 0.02139 -0.00953 -0.08893 -0.20586 6 7 8 9 10 6 3S 0.34228 7 3PX -0.01544 0.07230 8 3PY 0.03893 -0.00324 0.10962 9 3PZ -0.01750 0.01455 -0.00724 0.08395 10 4XX 0.00139 0.00455 -0.00208 0.00913 0.00214 11 4YY -0.00879 0.00021 0.00602 -0.00156 -0.00084 12 4ZZ 0.00117 -0.00232 -0.00429 -0.00735 -0.00069 13 4XY 0.00543 -0.00060 -0.00001 0.00008 -0.00016 14 4XZ -0.00580 0.00168 0.00286 -0.00260 -0.00034 15 4YZ 0.00178 -0.00242 -0.00473 -0.00569 -0.00060 16 2 C 1S 0.00528 0.01080 0.00056 0.00103 0.00043 17 2S -0.00875 -0.01900 0.00177 -0.00467 -0.00048 18 2PX 0.05333 0.04980 -0.03260 0.02626 -0.00524 19 2PY -0.01893 -0.01157 -0.01170 0.01487 0.00076 20 2PZ -0.07062 0.00388 -0.09602 0.00323 -0.00392 21 3S -0.00724 -0.03099 -0.00442 -0.01271 -0.00288 22 3PX 0.02247 0.00844 -0.00692 0.01276 -0.00062 23 3PY 0.00841 -0.01827 0.01514 -0.00162 0.00158 24 3PZ -0.05456 0.01985 -0.08378 0.00755 -0.00253 25 4XX 0.00494 0.00936 -0.00237 0.00415 0.00081 26 4YY -0.00787 -0.00781 0.00332 -0.00304 -0.00056 27 4ZZ 0.00186 0.00066 -0.00167 0.00074 -0.00023 28 4XY -0.00032 0.00011 0.00334 -0.00025 0.00073 29 4XZ -0.00202 -0.00067 0.00089 -0.00086 -0.00019 30 4YZ -0.00686 0.00509 -0.00530 0.00401 0.00020 31 3 C 1S 0.01982 0.00667 0.01018 0.00148 0.00020 32 2S -0.03911 -0.00999 -0.02033 -0.00347 -0.00030 33 2PX -0.00172 -0.03228 0.03526 -0.01327 -0.00135 34 2PY 0.10380 -0.01801 0.08250 -0.03069 0.00006 35 2PZ -0.02513 0.05318 -0.04170 0.03265 -0.00166 36 3S -0.02603 -0.01638 -0.01485 0.00361 -0.00124 37 3PX -0.01310 0.00013 0.01470 -0.00258 -0.00109 38 3PY 0.05141 -0.02888 0.05087 -0.02573 0.00031 39 3PZ -0.05965 0.03793 -0.05909 0.02941 -0.00026 40 4XX -0.00423 -0.00055 -0.00445 0.00267 -0.00023 41 4YY 0.00454 0.00085 0.00464 -0.00106 0.00017 42 4ZZ 0.00199 0.00127 0.00216 -0.00103 0.00015 43 4XY 0.00689 0.00429 0.00706 -0.00023 -0.00006 44 4XZ -0.00373 0.00419 -0.00668 0.00004 0.00009 45 4YZ 0.00246 -0.00033 0.00566 -0.00199 -0.00003 46 4 H 1S 0.11672 -0.04922 -0.03227 0.06452 0.00676 47 2S 0.01513 -0.01053 -0.03327 0.06279 0.00724 48 5 H 1S 0.04260 0.04196 -0.01522 0.02032 -0.00053 49 2S 0.02896 0.05873 -0.02612 0.02360 0.00145 50 6 H 1S 0.03707 0.00922 0.03567 -0.00968 -0.00039 51 2S 0.05805 0.01529 0.05234 -0.01141 0.00034 52 7 O 1S 0.02862 0.00356 0.01016 -0.00663 0.00153 53 2S -0.06671 -0.00998 -0.02179 0.01415 -0.00317 54 2PX -0.01492 0.06214 -0.07610 -0.00625 0.00353 55 2PY -0.11832 -0.05092 -0.14877 0.03296 0.00969 56 2PZ 0.02025 -0.07434 0.05349 0.02080 -0.00587 57 3S -0.16144 0.00455 -0.07998 0.04132 -0.00200 58 3PX -0.00542 0.04682 -0.04676 -0.00383 0.00173 59 3PY -0.05980 -0.03347 -0.08737 0.01713 0.00599 60 3PZ 0.01142 -0.05767 0.04030 0.00826 -0.00491 61 4XX -0.00040 -0.00019 -0.00136 -0.00201 0.00016 62 4YY 0.01619 0.00040 0.01017 -0.00416 -0.00054 63 4ZZ 0.00232 -0.00207 0.00224 0.00091 -0.00010 64 4XY 0.00101 -0.00492 0.00011 -0.00032 -0.00008 65 4XZ -0.00224 0.00078 -0.00241 0.00098 -0.00017 66 4YZ -0.00421 -0.00048 -0.00450 -0.00237 0.00009 67 8 O 1S 0.01662 0.00892 -0.00480 -0.00901 -0.00396 68 2S -0.04559 -0.02099 0.00873 0.01930 0.01040 69 2PX -0.08036 -0.12525 0.02190 -0.07189 -0.02120 70 2PY 0.11852 0.02930 0.04191 -0.02631 0.00796 71 2PZ 0.15310 -0.04382 0.05044 -0.02709 -0.00404 72 3S -0.04644 -0.05616 0.05478 0.03230 0.01226 73 3PX -0.03233 -0.07624 0.01822 -0.04929 -0.01366 74 3PY 0.10401 0.02433 0.03519 -0.01382 0.00643 75 3PZ 0.11693 -0.03904 0.05202 -0.03091 -0.00341 76 4XX 0.00880 0.00415 -0.00448 0.00070 0.00018 77 4YY 0.00266 0.00246 -0.00065 -0.00078 0.00030 78 4ZZ -0.00431 0.00074 -0.00154 -0.00057 -0.00038 79 4XY -0.00578 -0.00587 -0.00285 -0.00278 -0.00094 80 4XZ 0.00077 0.00052 -0.00206 -0.00322 -0.00026 81 4YZ 0.00165 -0.00123 -0.00231 0.00032 -0.00043 82 9 H 1S 0.10085 -0.02922 -0.04972 -0.10571 -0.01067 83 2S -0.00162 -0.03345 -0.04588 -0.07595 -0.00997 11 12 13 14 15 11 4YY 0.00177 12 4ZZ -0.00008 0.00109 13 4XY -0.00001 0.00007 0.00099 14 4XZ 0.00046 0.00005 -0.00041 0.00111 15 4YZ -0.00016 0.00071 -0.00019 0.00022 0.00144 16 2 C 1S 0.00052 -0.00030 -0.00069 0.00047 -0.00047 17 2S -0.00080 0.00055 0.00210 -0.00124 0.00140 18 2PX 0.00157 0.00073 -0.00325 0.00304 -0.00046 19 2PY 0.00130 -0.00291 -0.00679 0.00242 0.00088 20 2PZ 0.00225 0.00365 0.00475 0.00229 0.00156 21 3S -0.00151 0.00199 -0.00256 -0.00086 0.00238 22 3PX 0.00097 -0.00072 -0.00059 0.00224 0.00194 23 3PY -0.00139 -0.00096 -0.00352 0.00219 0.00150 24 3PZ 0.00111 0.00287 0.00223 -0.00001 0.00105 25 4XX -0.00032 -0.00039 -0.00002 0.00004 -0.00004 26 4YY 0.00045 0.00020 -0.00007 -0.00033 -0.00011 27 4ZZ 0.00012 0.00002 -0.00014 0.00045 0.00007 28 4XY -0.00034 -0.00014 -0.00003 -0.00019 -0.00013 29 4XZ 0.00015 0.00004 -0.00018 -0.00036 -0.00012 30 4YZ 0.00030 -0.00028 -0.00028 -0.00069 0.00000 31 3 C 1S -0.00015 -0.00044 -0.00111 0.00034 -0.00075 32 2S 0.00068 0.00048 0.00284 -0.00103 0.00203 33 2PX -0.00084 -0.00048 -0.00800 0.00002 -0.00399 34 2PY -0.00652 0.00188 -0.00502 0.00235 -0.00195 35 2PZ 0.00403 -0.00088 -0.00014 -0.00151 0.00036 36 3S 0.00105 0.00013 0.00221 -0.00029 0.00302 37 3PX 0.00199 -0.00075 -0.00143 -0.00146 -0.00437 38 3PY -0.00395 0.00108 -0.00372 0.00176 -0.00036 39 3PZ 0.00340 -0.00070 0.00061 -0.00241 0.00083 40 4XX 0.00062 -0.00011 0.00017 0.00020 0.00061 41 4YY -0.00019 -0.00008 0.00001 0.00007 -0.00021 42 4ZZ -0.00034 0.00007 -0.00021 -0.00021 -0.00057 43 4XY 0.00049 -0.00034 0.00040 0.00000 -0.00051 44 4XZ -0.00014 0.00029 0.00060 -0.00019 -0.00036 45 4YZ 0.00005 -0.00007 0.00002 -0.00017 -0.00024 46 4 H 1S -0.00879 -0.00249 0.00649 -0.01230 -0.00507 47 2S -0.00553 -0.00323 0.00464 -0.00953 -0.00691 48 5 H 1S -0.00076 -0.00033 -0.00057 0.00094 -0.00017 49 2S -0.00134 -0.00059 0.00013 0.00025 -0.00180 50 6 H 1S -0.00147 0.00030 -0.00131 -0.00016 -0.00207 51 2S -0.00174 -0.00027 -0.00069 0.00016 -0.00390 52 7 O 1S -0.00385 0.00123 0.00033 -0.00004 0.00217 53 2S 0.01020 -0.00197 -0.00017 0.00073 -0.00488 54 2PX -0.00504 0.00389 0.01383 -0.00284 -0.00054 55 2PY -0.01592 0.00501 -0.00875 0.00120 0.01190 56 2PZ 0.01095 -0.00474 -0.00052 0.00563 0.01869 57 3S 0.01190 -0.00269 -0.00403 -0.00189 -0.00822 58 3PX -0.00242 0.00232 0.00895 -0.00269 -0.00192 59 3PY -0.01037 0.00328 -0.00566 0.00105 0.00794 60 3PZ 0.00798 -0.00292 -0.00111 0.00399 0.01330 61 4XX -0.00048 0.00029 0.00060 -0.00001 0.00003 62 4YY 0.00042 -0.00007 0.00032 0.00010 -0.00027 63 4ZZ 0.00004 -0.00009 -0.00002 0.00028 0.00069 64 4XY -0.00034 0.00016 -0.00051 0.00010 0.00022 65 4XZ 0.00040 -0.00004 0.00037 0.00008 0.00053 66 4YZ -0.00067 0.00049 -0.00029 0.00003 0.00015 67 8 O 1S 0.00089 0.00214 0.00288 -0.00084 0.00072 68 2S -0.00167 -0.00380 -0.00617 0.00160 -0.00213 69 2PX 0.00945 0.00924 0.00979 -0.00132 0.00063 70 2PY -0.01056 0.00140 0.00945 0.00287 0.00101 71 2PZ -0.00369 0.00178 -0.00002 0.01818 -0.00018 72 3S -0.00004 -0.00776 -0.01329 0.00580 -0.00158 73 3PX 0.00579 0.00587 0.00589 -0.00052 0.00054 74 3PY -0.00796 0.00014 0.00451 0.00310 0.00113 75 3PZ -0.00297 0.00185 0.00030 0.01273 -0.00019 76 4XX -0.00041 0.00016 -0.00008 -0.00004 0.00008 77 4YY -0.00042 0.00011 0.00091 0.00004 -0.00005 78 4ZZ 0.00016 0.00020 0.00012 -0.00056 -0.00010 79 4XY 0.00018 0.00058 0.00021 -0.00005 0.00021 80 4XZ 0.00000 0.00031 -0.00013 0.00010 0.00042 81 4YZ 0.00014 0.00013 -0.00003 0.00068 0.00003 82 9 H 1S -0.00288 0.01179 -0.00037 0.00009 0.01414 83 2S 0.00073 0.00885 -0.00180 0.00157 0.01151 16 17 18 19 20 16 2 C 1S 2.05308 17 2S -0.06631 0.33974 18 2PX -0.00749 0.00669 0.41904 19 2PY -0.01543 0.02369 -0.04265 0.41402 20 2PZ 0.00707 -0.01057 -0.01915 -0.00157 0.37815 21 3S -0.14215 0.24666 0.05351 0.07845 -0.08512 22 3PX -0.01610 0.03392 0.09750 -0.00577 0.02720 23 3PY -0.02184 0.03909 -0.04172 0.09736 -0.04897 24 3PZ 0.01318 -0.02936 0.04900 -0.01225 0.22640 25 4XX -0.02089 0.00447 0.01575 -0.00087 -0.00587 26 4YY -0.01581 -0.00614 -0.01275 -0.00754 -0.00388 27 4ZZ -0.01146 -0.01753 0.00485 0.00619 0.01003 28 4XY 0.00172 -0.00232 -0.01479 -0.02475 -0.00172 29 4XZ 0.00276 -0.00707 -0.00092 0.00307 -0.00898 30 4YZ -0.00079 0.00119 0.00407 0.01436 0.00231 31 3 C 1S 0.02017 -0.04204 0.04178 -0.07487 -0.03074 32 2S -0.04277 0.08140 -0.08714 0.15353 0.06018 33 2PX -0.05131 0.09998 -0.06737 0.18459 0.02674 34 2PY 0.05229 -0.10971 0.08017 -0.16253 -0.22755 35 2PZ 0.03834 -0.07481 0.11197 -0.12485 0.22319 36 3S -0.00133 0.01664 -0.05601 0.12353 0.08227 37 3PX -0.00078 0.00440 -0.01565 0.06041 0.01363 38 3PY -0.00263 -0.00160 -0.01615 -0.01680 -0.15388 39 3PZ 0.00680 -0.01302 0.05271 -0.02508 0.16277 40 4XX 0.00034 -0.00098 0.01080 -0.00377 -0.00086 41 4YY -0.00134 0.00191 -0.00778 -0.00522 0.00347 42 4ZZ 0.00162 -0.00435 0.00259 -0.00517 -0.00823 43 4XY 0.00448 -0.00947 0.00289 -0.00739 -0.00671 44 4XZ 0.00345 -0.00758 0.00528 -0.01012 0.00819 45 4YZ -0.00187 0.00313 -0.00679 0.00283 -0.00826 46 4 H 1S -0.00274 0.00757 -0.01823 -0.01212 0.00304 47 2S 0.00080 0.00221 -0.02282 -0.01739 0.01634 48 5 H 1S -0.06851 0.13387 0.25370 -0.04418 -0.04647 49 2S -0.01649 0.03806 0.20873 -0.05407 -0.01305 50 6 H 1S 0.01533 -0.03537 0.01981 -0.05192 -0.01654 51 2S 0.01897 -0.04235 0.02265 -0.08744 -0.04574 52 7 O 1S -0.00277 0.00601 -0.01161 0.00270 -0.01823 53 2S 0.00850 -0.01703 0.02996 -0.01695 0.03285 54 2PX 0.02090 -0.04960 0.03981 -0.07191 0.00310 55 2PY -0.01367 0.03580 -0.02530 0.00954 0.00753 56 2PZ -0.00896 0.03462 -0.02936 0.04082 -0.08643 57 3S 0.00494 -0.01147 0.05506 0.01955 0.13655 58 3PX 0.01414 -0.03281 0.03361 -0.04900 0.02260 59 3PY -0.00948 0.02706 -0.02122 0.00354 0.00171 60 3PZ -0.00902 0.02986 -0.02762 0.04179 -0.06835 61 4XX -0.00048 0.00121 -0.00539 0.00202 -0.00511 62 4YY 0.00115 -0.00303 0.00201 -0.00477 -0.00726 63 4ZZ 0.00075 -0.00099 0.00154 -0.00394 -0.00279 64 4XY 0.00026 -0.00053 0.00118 -0.00168 -0.00457 65 4XZ 0.00055 -0.00079 0.00148 -0.00085 0.00502 66 4YZ -0.00004 0.00000 -0.00071 -0.00188 0.00027 67 8 O 1S 0.01145 -0.01381 0.03462 0.04079 -0.00244 68 2S -0.02138 0.02626 -0.07239 -0.10818 0.01147 69 2PX -0.03857 0.08123 -0.02949 -0.16911 0.09650 70 2PY -0.06981 0.15218 -0.17315 -0.26398 0.03328 71 2PZ 0.02908 -0.06308 0.09920 0.09883 0.08699 72 3S -0.00242 -0.02455 -0.10227 0.02686 -0.09145 73 3PX -0.01406 0.02893 -0.01274 -0.06828 0.04234 74 3PY -0.03852 0.07802 -0.09136 -0.13978 -0.01736 75 3PZ 0.01582 -0.03156 0.05170 0.04390 0.02144 76 4XX 0.00108 -0.00277 0.01784 -0.00508 0.00328 77 4YY -0.00651 0.01262 -0.01285 -0.00730 0.01246 78 4ZZ 0.00200 -0.00214 0.00340 -0.00378 -0.00443 79 4XY -0.00438 0.00760 0.00448 -0.00561 0.00627 80 4XZ 0.00189 -0.00296 -0.00221 0.00387 0.00337 81 4YZ 0.00432 -0.00767 0.00945 0.00756 0.01407 82 9 H 1S -0.00209 0.00376 0.00783 -0.00214 0.02694 83 2S -0.00238 0.00662 -0.00068 0.01245 0.04110 21 22 23 24 25 21 3S 0.25195 22 3PX 0.01826 0.04352 23 3PY 0.05889 -0.00367 0.05185 24 3PZ -0.05460 0.02058 -0.04570 0.15772 25 4XX 0.00524 0.00423 -0.00055 -0.00007 0.00232 26 4YY -0.00547 -0.00441 -0.00178 -0.00430 -0.00169 27 4ZZ -0.01179 0.00109 -0.00077 0.00682 -0.00006 28 4XY -0.00720 -0.00311 -0.00274 -0.00301 -0.00044 29 4XZ -0.00193 -0.00318 -0.00043 -0.00375 -0.00026 30 4YZ 0.00315 -0.00035 -0.00105 0.00563 0.00077 31 3 C 1S 0.00470 -0.00309 -0.00251 -0.00366 0.00158 32 2S 0.01290 -0.00232 0.01246 0.01059 -0.00464 33 2PX 0.11727 -0.01942 0.06639 -0.00811 -0.00804 34 2PY -0.05090 -0.01171 -0.00470 -0.14480 -0.00387 35 2PZ -0.12046 0.04374 -0.08743 0.16470 0.00200 36 3S -0.04677 0.01155 -0.00295 0.02622 -0.00710 37 3PX 0.00726 -0.01523 0.00283 0.00737 -0.00327 38 3PY 0.03970 -0.01931 0.03681 -0.10949 -0.00285 39 3PZ -0.04336 0.02319 -0.04871 0.12522 0.00340 40 4XX 0.00065 0.00451 -0.00119 0.00188 0.00076 41 4YY -0.00182 -0.00107 0.00005 -0.00034 -0.00027 42 4ZZ -0.00077 -0.00276 -0.00105 -0.00369 -0.00002 43 4XY -0.01052 -0.00037 -0.00396 -0.00371 0.00033 44 4XZ -0.00898 -0.00101 -0.00675 0.00795 0.00037 45 4YZ 0.00069 -0.00232 0.00083 -0.00705 -0.00039 46 4 H 1S 0.00225 -0.01117 -0.01272 0.00309 -0.00268 47 2S -0.00907 -0.02004 -0.02339 0.02013 -0.00057 48 5 H 1S 0.12471 0.06968 -0.01269 0.00270 0.01533 49 2S 0.03878 0.04699 -0.03064 0.02863 0.01370 50 6 H 1S -0.05530 -0.00072 -0.02373 -0.01894 -0.00373 51 2S -0.05176 -0.00603 -0.02270 -0.03499 -0.00190 52 7 O 1S -0.01301 0.00541 0.00112 -0.01980 -0.00095 53 2S 0.02062 -0.00876 -0.00424 0.03682 0.00168 54 2PX -0.11542 -0.00474 -0.07966 0.02577 0.00829 55 2PY 0.09794 0.00098 0.05838 0.01451 0.00031 56 2PZ 0.01760 0.07236 0.05078 -0.08881 -0.00111 57 3S 0.04565 -0.01512 -0.01426 0.12652 0.00235 58 3PX -0.07669 -0.00458 -0.05892 0.03306 0.00541 59 3PY 0.06695 0.00109 0.04126 0.00438 0.00027 60 3PZ 0.02474 0.04706 0.04208 -0.06778 -0.00162 61 4XX -0.00170 -0.00207 -0.00026 -0.00437 -0.00010 62 4YY -0.00397 0.00049 -0.00086 -0.00612 -0.00004 63 4ZZ -0.00200 0.00327 0.00058 -0.00304 -0.00006 64 4XY 0.00407 -0.00008 0.00288 -0.00347 -0.00050 65 4XZ -0.00453 0.00274 -0.00234 0.00322 0.00022 66 4YZ 0.00229 -0.00194 0.00046 0.00090 -0.00020 67 8 O 1S 0.01849 -0.00792 0.00050 0.01220 0.00315 68 2S -0.05731 0.01887 -0.00094 -0.02333 -0.00781 69 2PX 0.03419 -0.00881 -0.05414 0.03314 -0.02186 70 2PY 0.04974 -0.01614 0.00521 -0.02989 0.00750 71 2PZ -0.04540 0.06044 0.06348 -0.00364 -0.00493 72 3S -0.06136 0.01924 0.05951 -0.10657 -0.01281 73 3PX 0.01276 -0.00769 -0.02757 0.01069 -0.01340 74 3PY 0.03146 -0.00611 0.01782 -0.04237 0.00691 75 3PZ -0.01879 0.03456 0.04854 -0.03217 -0.00445 76 4XX -0.00225 0.00452 -0.00322 0.00512 0.00093 77 4YY 0.00431 -0.00132 -0.00030 0.00478 0.00042 78 4ZZ 0.00102 -0.00238 -0.00337 0.00040 0.00005 79 4XY 0.00646 0.00116 -0.00182 0.00376 -0.00078 80 4XZ -0.00170 -0.00057 0.00048 0.00239 -0.00006 81 4YZ -0.00622 0.00380 0.00002 0.00815 -0.00032 82 9 H 1S 0.02321 0.00695 0.00379 0.02216 -0.00204 83 2S 0.02502 0.00588 0.00479 0.02982 -0.00427 26 27 28 29 30 26 4YY 0.00263 27 4ZZ -0.00021 0.00167 28 4XY 0.00101 -0.00067 0.00287 29 4XZ 0.00061 -0.00002 -0.00021 0.00076 30 4YZ -0.00063 -0.00004 -0.00101 0.00055 0.00273 31 3 C 1S -0.00172 0.00035 0.00501 0.00097 -0.00401 32 2S 0.00294 -0.00151 -0.01014 -0.00111 0.00884 33 2PX 0.00121 -0.00161 -0.00279 0.00037 0.00646 34 2PY 0.00998 0.00039 0.01140 0.00411 -0.01445 35 2PZ -0.00291 0.00800 0.00689 -0.00349 0.01294 36 3S 0.00504 0.00251 -0.00877 -0.00073 0.00669 37 3PX 0.00276 -0.00018 -0.00215 0.00213 0.00447 38 3PY 0.00444 -0.00264 0.00409 0.00201 -0.00876 39 3PZ -0.00400 0.00338 0.00011 -0.00181 0.01311 40 4XX -0.00035 0.00012 -0.00059 -0.00011 -0.00010 41 4YY -0.00001 -0.00007 0.00101 -0.00031 -0.00026 42 4ZZ 0.00032 -0.00016 0.00045 0.00041 -0.00020 43 4XY 0.00008 0.00019 0.00023 0.00026 -0.00021 44 4XZ -0.00008 0.00026 -0.00005 0.00001 -0.00008 45 4YZ 0.00062 -0.00045 0.00014 0.00026 0.00019 46 4 H 1S 0.00238 -0.00137 -0.00019 0.00111 0.00105 47 2S 0.00184 -0.00216 0.00084 0.00179 0.00477 48 5 H 1S -0.01212 -0.00488 -0.00750 -0.00346 0.00292 49 2S -0.01096 -0.00073 -0.00511 -0.00177 0.00396 50 6 H 1S 0.00532 0.00133 0.00490 0.00059 0.00108 51 2S 0.00383 0.00050 0.00737 0.00061 -0.00288 52 7 O 1S -0.00053 -0.00041 0.00069 0.00007 -0.00091 53 2S 0.00120 0.00113 -0.00111 -0.00021 0.00033 54 2PX -0.00192 -0.00122 -0.00965 0.00116 -0.00317 55 2PY -0.00284 -0.00021 0.00401 -0.00343 -0.00195 56 2PZ 0.00173 0.00097 -0.00313 -0.00303 -0.00191 57 3S -0.00006 0.00206 -0.00163 0.00059 0.01117 58 3PX -0.00159 -0.00060 -0.00583 0.00098 -0.00015 59 3PY -0.00256 -0.00014 0.00333 -0.00262 -0.00193 60 3PZ 0.00186 0.00026 -0.00248 -0.00160 -0.00122 61 4XX 0.00023 -0.00026 -0.00058 0.00008 -0.00059 62 4YY 0.00010 0.00006 0.00022 0.00005 -0.00079 63 4ZZ 0.00002 0.00017 0.00019 -0.00020 -0.00038 64 4XY 0.00041 0.00008 0.00037 0.00001 -0.00051 65 4XZ -0.00011 0.00018 -0.00038 -0.00018 0.00032 66 4YZ 0.00015 -0.00008 0.00024 0.00005 -0.00019 67 8 O 1S -0.00825 0.00327 -0.00913 0.00176 0.00635 68 2S 0.01751 -0.00724 0.01967 -0.00345 -0.01386 69 2PX 0.02178 -0.00493 0.00165 -0.00011 -0.01481 70 2PY -0.01304 -0.00882 0.02497 -0.01421 -0.01843 71 2PZ -0.00964 0.01749 -0.01270 -0.01169 -0.03159 72 3S 0.02263 -0.00400 0.01573 -0.00072 -0.01743 73 3PX 0.01275 -0.00151 -0.00214 0.00105 -0.00868 74 3PY -0.01079 -0.00407 0.01413 -0.00879 -0.01242 75 3PZ -0.00483 0.01008 -0.00664 -0.00777 -0.02509 76 4XX -0.00077 0.00033 -0.00023 -0.00020 0.00006 77 4YY -0.00114 -0.00038 0.00069 -0.00094 -0.00037 78 4ZZ 0.00029 -0.00026 -0.00014 0.00061 0.00092 79 4XY 0.00074 -0.00027 -0.00023 -0.00009 -0.00044 80 4XZ -0.00014 0.00026 -0.00015 0.00005 0.00023 81 4YZ -0.00043 0.00127 -0.00108 -0.00040 -0.00059 82 9 H 1S -0.00014 0.00081 -0.00179 0.00002 -0.00189 83 2S 0.00275 0.00082 -0.00240 0.00048 -0.00010 31 32 33 34 35 31 3 C 1S 2.05237 32 2S -0.06486 0.33282 33 2PX -0.01646 0.03180 0.31747 34 2PY 0.00450 -0.01819 -0.03205 0.47013 35 2PZ -0.01324 0.02352 0.00408 -0.01272 0.40311 36 3S -0.16120 0.27360 0.01657 -0.00539 0.07084 37 3PX -0.01702 0.03345 0.09008 -0.01095 0.01570 38 3PY 0.00880 -0.01133 0.03251 0.20252 -0.10740 39 3PZ -0.01203 0.03108 -0.00406 -0.11724 0.22070 40 4XX -0.01559 -0.00646 -0.01988 -0.00940 -0.00417 41 4YY -0.01818 -0.00131 0.00911 0.00507 0.00813 42 4ZZ -0.01456 -0.00910 0.00394 0.01106 -0.00271 43 4XY 0.00077 -0.00229 -0.00923 0.00784 0.00203 44 4XZ -0.00087 0.00200 -0.01493 -0.00035 0.00409 45 4YZ -0.00564 0.01272 0.00561 0.01108 -0.00145 46 4 H 1S -0.00372 0.00872 0.00079 -0.00694 -0.00952 47 2S -0.00486 0.01313 -0.00167 -0.03277 0.01683 48 5 H 1S 0.01638 -0.03687 -0.03155 0.01917 0.03066 49 2S 0.02128 -0.04512 -0.05805 0.01739 0.06242 50 6 H 1S -0.06765 0.12988 0.03649 0.21941 0.13605 51 2S -0.01971 0.04068 0.02474 0.20996 0.08995 52 7 O 1S 0.00521 -0.00508 0.02800 0.01556 0.00262 53 2S -0.00801 0.00594 -0.07689 -0.02243 -0.01543 54 2PX -0.06852 0.14027 -0.30914 -0.02799 -0.10272 55 2PY -0.00085 0.00202 -0.01511 0.05294 -0.04450 56 2PZ -0.02994 0.06051 -0.15039 -0.04367 -0.02050 57 3S 0.00787 -0.02467 0.00599 -0.13574 0.08140 58 3PX -0.03748 0.07609 -0.17350 -0.03543 -0.03611 59 3PY 0.00575 -0.00940 0.00100 0.03790 -0.02791 60 3PZ -0.01830 0.03516 -0.08635 -0.03490 -0.02839 61 4XX -0.00699 0.01257 -0.01013 0.00398 -0.01445 62 4YY 0.00256 -0.00518 0.00012 0.00889 -0.00238 63 4ZZ 0.00075 -0.00054 -0.00579 0.00459 0.00313 64 4XY 0.00110 -0.00262 0.00522 0.01328 -0.00096 65 4XZ -0.00562 0.00962 -0.01217 -0.00509 0.00579 66 4YZ 0.00009 -0.00020 0.00318 0.00650 -0.00166 67 8 O 1S -0.00312 0.00713 -0.00590 -0.01927 0.01361 68 2S 0.01085 -0.02271 0.00727 0.05020 -0.02102 69 2PX -0.00593 0.01593 -0.02639 0.00963 -0.01791 70 2PY 0.02548 -0.06457 -0.04589 0.06774 0.00433 71 2PZ 0.00622 -0.02931 0.00490 0.11266 -0.15424 72 3S 0.00277 -0.00975 0.05826 0.11328 -0.13382 73 3PX -0.00652 0.01857 -0.01540 0.01143 -0.03376 74 3PY 0.01906 -0.04807 -0.03159 0.07588 -0.02290 75 3PZ 0.00915 -0.02978 0.00036 0.11689 -0.14304 76 4XX 0.00233 -0.00513 -0.00505 0.00322 0.00818 77 4YY -0.00145 0.00304 0.00030 -0.01086 0.00288 78 4ZZ 0.00093 -0.00111 -0.00166 0.00146 0.00408 79 4XY -0.00021 0.00089 0.00120 -0.00090 0.00039 80 4XZ -0.00059 0.00115 0.00127 -0.00302 0.00144 81 4YZ -0.00042 0.00059 0.00008 -0.00312 0.00373 82 9 H 1S -0.00236 0.00580 -0.00937 0.00452 -0.00698 83 2S -0.00614 0.01558 -0.00232 -0.02401 0.00276 36 37 38 39 40 36 3S 0.27193 37 3PX 0.02375 0.04815 38 3PY -0.02865 -0.00160 0.12632 39 3PZ 0.04171 0.01138 -0.10609 0.15618 40 4XX -0.00505 -0.00694 -0.00500 0.00160 0.00277 41 4YY 0.00050 0.00170 0.00188 0.00129 -0.00113 42 4ZZ -0.00762 0.00258 0.00517 -0.00400 -0.00062 43 4XY -0.00054 0.00013 0.00044 -0.00150 0.00001 44 4XZ -0.00001 -0.00085 -0.00422 0.00422 0.00055 45 4YZ 0.01022 0.00351 0.00565 -0.00335 -0.00106 46 4 H 1S 0.01436 0.00595 -0.00707 -0.00153 -0.00158 47 2S 0.00921 0.01556 -0.02670 0.02548 -0.00246 48 5 H 1S -0.04981 -0.01882 -0.00465 0.02156 0.00677 49 2S -0.04831 -0.01378 -0.02121 0.04013 0.00499 50 6 H 1S 0.12656 0.02889 0.06361 0.02365 -0.01239 51 2S 0.04368 0.02066 0.06904 -0.00520 -0.01135 52 7 O 1S 0.03299 -0.00602 -0.00235 -0.01763 -0.00729 53 2S -0.08086 0.01257 0.00902 0.03181 0.01748 54 2PX 0.12245 -0.04981 -0.06036 -0.02832 0.01036 55 2PY -0.02355 -0.07169 0.06122 -0.00579 0.00782 56 2PZ 0.11029 -0.10824 -0.01117 -0.01286 0.02457 57 3S -0.12655 0.05239 -0.04900 0.12626 0.01704 58 3PX 0.06640 -0.01825 -0.05195 0.00064 0.00462 59 3PY -0.02421 -0.04699 0.04388 -0.00764 0.00407 60 3PZ 0.06867 -0.07088 -0.00289 -0.01600 0.01663 61 4XX 0.01012 -0.00188 0.00267 -0.00813 0.00002 62 4YY -0.00331 0.00122 0.00383 -0.00584 -0.00044 63 4ZZ 0.00407 -0.00511 0.00069 -0.00070 0.00045 64 4XY -0.00260 -0.00059 0.00794 -0.00341 -0.00014 65 4XZ 0.00997 -0.00340 -0.00524 0.00504 0.00101 66 4YZ -0.00146 0.00025 0.00381 -0.00154 -0.00053 67 8 O 1S -0.00806 -0.00403 -0.00929 0.01727 0.00001 68 2S 0.00996 0.00779 0.01967 -0.03384 -0.00035 69 2PX 0.03954 0.00358 -0.00541 -0.02681 0.00186 70 2PY -0.12018 -0.07521 0.05860 -0.03622 -0.00801 71 2PZ 0.00927 -0.03611 0.08181 -0.15667 0.00130 72 3S 0.03888 0.01560 0.08192 -0.11539 0.00097 73 3PX 0.03501 0.00552 0.00192 -0.03083 0.00084 74 3PY -0.08297 -0.05379 0.05873 -0.04504 -0.00461 75 3PZ -0.00793 -0.02862 0.08366 -0.13885 0.00005 76 4XX -0.00337 -0.00107 -0.00208 0.00404 0.00034 77 4YY -0.00165 -0.00246 -0.00362 0.00296 -0.00057 78 4ZZ -0.00161 0.00141 -0.00106 0.00351 -0.00007 79 4XY 0.00149 0.00006 -0.00066 0.00044 0.00018 80 4XZ 0.00098 0.00030 -0.00121 0.00157 -0.00006 81 4YZ 0.00420 -0.00010 -0.00325 0.00131 0.00030 82 9 H 1S 0.00436 -0.01867 0.01055 -0.00520 0.00167 83 2S 0.01836 -0.01365 -0.00467 0.01025 0.00352 41 42 43 44 45 41 4YY 0.00131 42 4ZZ 0.00038 0.00113 43 4XY 0.00010 0.00030 0.00139 44 4XZ -0.00054 0.00017 0.00045 0.00194 45 4YZ 0.00043 0.00019 0.00039 -0.00029 0.00122 46 4 H 1S -0.00087 0.00120 -0.00171 0.00152 -0.00026 47 2S -0.00072 0.00216 -0.00089 0.00419 0.00002 48 5 H 1S -0.00352 0.00060 -0.00018 0.00131 -0.00280 49 2S -0.00293 0.00195 0.00251 0.00566 -0.00337 50 6 H 1S 0.00736 0.00277 0.00439 0.00082 0.01175 51 2S 0.00748 0.00528 0.00608 0.00069 0.00879 52 7 O 1S 0.00408 0.00125 0.00036 -0.00574 0.00197 53 2S -0.00911 -0.00262 -0.00044 0.01317 -0.00462 54 2PX -0.01228 -0.00184 0.01070 0.02489 0.00149 55 2PY -0.00483 -0.00386 -0.02127 -0.00135 -0.00837 56 2PZ -0.00566 -0.01948 -0.00085 -0.01862 -0.00204 57 3S -0.00998 -0.00138 -0.00667 0.01588 -0.00945 58 3PX -0.00664 -0.00007 0.00738 0.01617 0.00081 59 3PY -0.00192 -0.00237 -0.01354 -0.00224 -0.00531 60 3PZ -0.00396 -0.01318 -0.00132 -0.01423 -0.00139 61 4XX -0.00046 -0.00007 0.00027 0.00079 0.00054 62 4YY 0.00046 0.00035 0.00114 -0.00030 0.00046 63 4ZZ 0.00011 -0.00051 0.00004 -0.00076 -0.00006 64 4XY 0.00013 0.00018 -0.00057 -0.00049 0.00002 65 4XZ -0.00040 -0.00081 0.00021 0.00038 -0.00002 66 4YZ 0.00006 0.00040 -0.00054 0.00027 0.00001 67 8 O 1S -0.00056 -0.00052 0.00068 0.00092 -0.00056 68 2S 0.00124 0.00189 -0.00103 -0.00083 0.00097 69 2PX -0.00134 -0.00125 -0.00228 0.00291 0.00084 70 2PY 0.01739 -0.00092 -0.00035 0.00004 0.00037 71 2PZ 0.00031 -0.00312 0.00011 -0.00131 -0.00601 72 3S -0.00160 0.00130 -0.00176 -0.00980 0.00310 73 3PX -0.00181 -0.00054 -0.00030 0.00159 0.00114 74 3PY 0.01056 -0.00024 0.00053 -0.00131 0.00038 75 3PZ 0.00084 -0.00093 0.00074 -0.00163 -0.00279 76 4XX -0.00021 0.00021 0.00023 0.00063 -0.00043 77 4YY 0.00094 -0.00042 -0.00027 0.00022 -0.00007 78 4ZZ -0.00020 0.00036 0.00015 0.00031 0.00015 79 4XY -0.00023 -0.00008 -0.00059 0.00012 -0.00017 80 4XZ 0.00001 -0.00010 -0.00010 0.00002 -0.00006 81 4YZ -0.00025 -0.00035 -0.00012 0.00028 -0.00058 82 9 H 1S -0.00117 -0.00190 -0.00313 -0.00019 -0.00106 83 2S -0.00251 -0.00306 -0.00491 -0.00097 -0.00183 46 47 48 49 50 46 4 H 1S 0.20835 47 2S 0.13976 0.12160 48 5 H 1S -0.01109 -0.01072 0.21690 49 2S -0.00903 0.00390 0.15590 0.13565 50 6 H 1S -0.00326 -0.00184 -0.00382 0.00407 0.21461 51 2S -0.00435 -0.00353 0.00322 0.01274 0.16302 52 7 O 1S 0.00442 -0.00116 -0.00362 -0.00733 0.01332 53 2S -0.01225 -0.00192 0.00988 0.01669 -0.03032 54 2PX 0.02851 0.05339 0.03148 0.07180 -0.01640 55 2PY 0.02784 0.01433 -0.00046 -0.01765 -0.02957 56 2PZ -0.04467 -0.10432 -0.00937 -0.07106 -0.05207 57 3S -0.00469 0.03536 0.01602 0.03537 -0.06183 58 3PX 0.02169 0.04170 0.02306 0.05266 -0.00872 59 3PY 0.01539 0.00316 -0.00079 -0.01387 -0.01880 60 3PZ -0.03533 -0.07746 -0.01095 -0.05684 -0.04426 61 4XX 0.00165 0.00170 -0.00202 -0.00134 0.00150 62 4YY -0.00123 -0.00412 0.00062 0.00026 0.00340 63 4ZZ -0.00122 -0.00352 0.00062 -0.00124 0.00143 64 4XY 0.00166 -0.00105 -0.00045 -0.00221 0.00450 65 4XZ -0.00145 -0.00138 0.00072 0.00081 0.00114 66 4YZ -0.00086 0.00036 -0.00057 0.00002 0.00251 67 8 O 1S 0.00503 0.00593 0.01849 0.02298 -0.00254 68 2S -0.00884 -0.00842 -0.03983 -0.04692 0.00961 69 2PX 0.04214 0.01613 -0.03216 -0.06725 0.00018 70 2PY -0.01228 -0.01964 0.00676 -0.00439 0.02770 71 2PZ -0.04079 -0.10858 0.01024 -0.00656 -0.01651 72 3S -0.02901 -0.04738 -0.08974 -0.10549 0.00422 73 3PX 0.02457 0.00470 -0.02578 -0.04376 -0.00099 74 3PY -0.01493 -0.02598 0.01256 0.00440 0.02066 75 3PZ -0.03095 -0.08151 0.00444 -0.01289 -0.00606 76 4XX 0.00110 -0.00012 0.01043 0.01034 0.00140 77 4YY 0.00065 0.00154 -0.00078 -0.00082 -0.00164 78 4ZZ 0.00195 0.00384 0.00145 0.00238 0.00166 79 4XY 0.00216 0.00102 0.00308 -0.00010 -0.00077 80 4XZ -0.00335 -0.00302 -0.00280 -0.00153 -0.00058 81 4YZ -0.00103 -0.00289 0.00013 0.00113 -0.00117 82 9 H 1S -0.03840 -0.07285 -0.00221 -0.01205 -0.00703 83 2S -0.05095 -0.06239 -0.01323 -0.02379 -0.01731 51 52 53 54 55 51 2S 0.14448 52 7 O 1S 0.01604 2.08058 53 2S -0.03415 -0.18707 0.52310 54 2PX -0.02604 0.02437 -0.03937 0.62145 55 2PY -0.05987 -0.02421 0.05299 -0.08135 0.56342 56 2PZ -0.08690 0.02618 -0.04522 -0.08760 0.09486 57 3S -0.07046 -0.27217 0.63636 -0.15429 0.10518 58 3PX -0.01160 0.01393 -0.02349 0.37306 -0.08921 59 3PY -0.03467 -0.01000 0.02202 -0.07521 0.35513 60 3PZ -0.06631 0.01756 -0.03147 -0.08371 0.06660 61 4XX 0.00016 -0.01290 -0.00604 0.02928 0.00017 62 4YY 0.00631 -0.01389 -0.00384 -0.00174 -0.02443 63 4ZZ 0.00049 -0.00964 -0.01321 -0.00246 0.00491 64 4XY 0.00363 -0.00189 0.00436 -0.01500 0.01537 65 4XZ -0.00208 -0.00127 0.00292 0.01261 0.00016 66 4YZ 0.00202 0.00091 -0.00190 0.00067 0.01320 67 8 O 1S -0.00424 -0.00046 0.00062 0.01285 -0.00738 68 2S 0.01503 0.00031 -0.00092 -0.02048 0.01530 69 2PX -0.00391 -0.00076 0.01009 0.04845 -0.07953 70 2PY 0.07083 0.01326 -0.02134 -0.04076 0.09539 71 2PZ 0.00886 0.01208 -0.00861 0.02040 0.01198 72 3S 0.00461 0.00448 -0.00315 -0.10893 0.04728 73 3PX -0.00384 0.00522 -0.00633 0.04911 -0.06904 74 3PY 0.05049 0.01163 -0.01778 -0.03235 0.07414 75 3PZ 0.01792 0.01089 -0.00957 0.01473 0.00607 76 4XX 0.00194 -0.00064 0.00105 0.00565 -0.00112 77 4YY -0.00046 0.00049 -0.00159 0.00224 0.00200 78 4ZZ 0.00123 -0.00032 -0.00001 0.00295 -0.00211 79 4XY -0.00174 -0.00008 0.00049 0.00027 0.00455 80 4XZ -0.00120 -0.00015 0.00017 -0.00092 0.00075 81 4YZ -0.00195 -0.00054 0.00157 0.00155 -0.00042 82 9 H 1S -0.01611 0.00747 -0.01508 0.00409 0.03969 83 2S -0.03290 -0.00057 0.00202 -0.01625 0.06711 56 57 58 59 60 56 2PZ 0.77649 57 3S -0.19216 0.89535 58 3PX -0.10353 -0.07508 0.23166 59 3PY 0.06720 0.05043 -0.07102 0.22632 60 3PZ 0.53872 -0.12932 -0.08581 0.04787 0.37627 61 4XX -0.00258 -0.01570 0.01638 -0.00084 -0.00249 62 4YY 0.00031 -0.01164 -0.00012 -0.01453 0.00036 63 4ZZ 0.02622 -0.02101 -0.00335 0.00368 0.01785 64 4XY 0.00339 0.00500 -0.01046 0.01017 0.00283 65 4XZ 0.01887 -0.00054 0.00671 -0.00054 0.01216 66 4YZ -0.01347 0.00036 0.00013 0.00825 -0.00917 67 8 O 1S -0.00327 0.00080 0.01123 -0.00199 -0.00307 68 2S -0.01398 0.00362 -0.01777 0.00289 -0.00893 69 2PX 0.03622 -0.02527 0.03067 -0.05591 0.02980 70 2PY -0.03524 -0.10393 -0.03294 0.08547 -0.03576 71 2PZ 0.03333 -0.14169 -0.01160 0.01784 0.01996 72 3S 0.12021 -0.03514 -0.09019 0.02326 0.09222 73 3PX 0.02411 -0.04102 0.02986 -0.04741 0.02033 74 3PY -0.00092 -0.08793 -0.02957 0.06452 -0.00767 75 3PZ 0.02329 -0.12318 -0.01077 0.01244 0.01526 76 4XX -0.00841 0.00286 0.00442 -0.00086 -0.00653 77 4YY -0.00597 -0.00263 0.00184 0.00239 -0.00489 78 4ZZ -0.00614 0.00330 0.00277 -0.00180 -0.00416 79 4XY -0.00062 0.00196 0.00012 0.00248 -0.00010 80 4XZ -0.00032 0.00128 -0.00040 0.00063 0.00004 81 4YZ 0.00015 0.00176 0.00091 -0.00044 -0.00023 82 9 H 1S 0.04726 -0.03966 -0.00089 0.03108 0.03959 83 2S 0.07728 0.00248 -0.01582 0.04385 0.06052 61 62 63 64 65 61 4XX 0.00208 62 4YY 0.00003 0.00188 63 4ZZ 0.00009 0.00020 0.00144 64 4XY -0.00043 -0.00025 0.00022 0.00107 65 4XZ 0.00043 -0.00023 0.00056 -0.00037 0.00113 66 4YZ 0.00024 -0.00057 -0.00030 0.00042 -0.00042 67 8 O 1S 0.00039 -0.00043 -0.00009 -0.00082 0.00084 68 2S -0.00103 0.00058 -0.00038 0.00193 -0.00223 69 2PX 0.00526 0.00245 0.00236 0.00243 0.00166 70 2PY 0.00092 0.00449 0.00314 0.00209 -0.00279 71 2PZ 0.00770 0.01041 0.00484 0.00599 -0.00253 72 3S -0.00097 0.00193 0.00307 0.00665 -0.00355 73 3PX 0.00475 0.00277 0.00137 0.00091 0.00104 74 3PY 0.00095 0.00396 0.00293 0.00235 -0.00215 75 3PZ 0.00670 0.00888 0.00360 0.00517 -0.00287 76 4XX -0.00024 0.00022 -0.00015 -0.00009 0.00003 77 4YY 0.00022 -0.00011 -0.00011 -0.00039 0.00006 78 4ZZ -0.00005 -0.00021 -0.00021 -0.00009 -0.00004 79 4XY 0.00012 -0.00035 0.00005 0.00031 0.00000 80 4XZ -0.00008 -0.00001 -0.00009 -0.00007 0.00006 81 4YZ 0.00000 0.00005 0.00011 0.00006 0.00018 82 9 H 1S 0.00034 0.00315 0.00091 0.00172 0.00168 83 2S -0.00053 -0.00153 0.00175 0.00210 0.00250 66 67 68 69 70 66 4YZ 0.00080 67 8 O 1S -0.00020 2.07777 68 2S 0.00096 -0.18111 0.50829 69 2PX 0.00051 -0.00871 0.02979 0.53086 70 2PY 0.00320 0.03359 -0.06104 -0.02272 0.71872 71 2PZ 0.00013 -0.01676 0.03089 0.03986 0.08483 72 3S -0.00072 -0.24864 0.59090 -0.03140 -0.21209 73 3PX -0.00007 0.00495 -0.00443 0.30970 -0.04979 74 3PY 0.00191 0.02752 -0.05386 -0.06999 0.45246 75 3PZ 0.00065 -0.01554 0.03073 0.05143 0.09355 76 4XX 0.00007 -0.01749 0.00273 -0.00808 -0.00362 77 4YY 0.00007 -0.01038 -0.01229 0.00104 0.03937 78 4ZZ 0.00014 -0.01125 -0.01093 0.00442 -0.00726 79 4XY 0.00029 -0.00016 0.00131 0.02319 -0.00396 80 4XZ 0.00009 0.00096 -0.00245 -0.00354 -0.00152 81 4YZ -0.00007 0.00048 -0.00134 0.00319 -0.00961 82 9 H 1S 0.00297 0.01056 -0.02637 0.03432 0.00935 83 2S 0.00259 0.00377 -0.01116 0.06854 -0.04405 71 72 73 74 75 71 2PZ 0.77880 72 3S 0.15721 0.82565 73 3PX 0.05182 -0.02569 0.18812 74 3PY 0.10134 -0.12289 -0.05942 0.29844 75 3PZ 0.54725 0.12259 0.05008 0.09344 0.39408 76 4XX 0.00548 -0.00071 -0.00484 -0.00134 0.00259 77 4YY 0.00214 -0.02502 -0.00125 0.02332 0.00196 78 4ZZ -0.02036 -0.01587 0.00269 -0.00582 -0.01411 79 4XY 0.00165 -0.00214 0.01316 -0.00505 0.00167 80 4XZ -0.00015 -0.00261 -0.00164 -0.00073 -0.00063 81 4YZ 0.02895 0.00213 0.00319 -0.00517 0.01819 82 9 H 1S 0.02211 -0.04917 0.02867 0.00840 0.01998 83 2S -0.00579 -0.01602 0.04425 -0.03292 -0.00387 76 77 78 79 80 76 4XX 0.00144 77 4YY -0.00029 0.00304 78 4ZZ 0.00006 -0.00018 0.00113 79 4XY -0.00011 -0.00008 0.00023 0.00132 80 4XZ 0.00007 0.00001 -0.00002 -0.00015 0.00033 81 4YZ 0.00048 -0.00030 -0.00063 0.00027 0.00012 82 9 H 1S 0.00451 -0.00070 -0.00020 0.00301 0.00631 83 2S 0.00084 -0.00258 0.00061 0.00492 0.00456 81 82 83 81 4YZ 0.00173 82 9 H 1S 0.00106 0.21619 83 2S 0.00151 0.14703 0.12219 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05216 2 2S -0.01530 0.34961 3 2PX 0.00000 0.00000 0.30513 4 2PY 0.00000 0.00000 0.00000 0.32141 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45781 6 3S -0.03335 0.25937 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10072 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10674 10 4XX -0.00147 0.00093 0.00000 0.00000 0.00000 11 4YY -0.00110 -0.00693 0.00000 0.00000 0.00000 12 4ZZ -0.00141 0.00033 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00006 -0.00031 -0.00001 0.00001 18 2PX 0.00000 -0.00031 -0.00124 0.00016 0.00005 19 2PY 0.00000 0.00002 -0.00008 0.00000 0.00000 20 2PZ 0.00000 -0.00004 -0.00002 -0.00009 -0.00002 21 3S 0.00006 -0.00093 -0.00293 -0.00058 0.00033 22 3PX 0.00022 -0.00292 -0.00438 0.00011 0.00014 23 3PY -0.00001 0.00014 -0.00027 0.00007 -0.00008 24 3PZ 0.00003 -0.00039 0.00029 -0.00075 -0.00017 25 4XX 0.00000 0.00004 0.00029 -0.00002 -0.00002 26 4YY 0.00000 -0.00001 -0.00006 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00016 -0.00029 -0.00026 -0.00001 33 2PX 0.00000 0.00014 0.00052 -0.00056 0.00003 34 2PY 0.00000 -0.00038 0.00020 -0.00099 0.00005 35 2PZ 0.00000 -0.00001 -0.00010 0.00005 0.00013 36 3S 0.00007 -0.00080 -0.00208 -0.00076 0.00001 37 3PX -0.00002 0.00097 0.00094 -0.00393 -0.00005 38 3PY 0.00013 -0.00162 0.00250 -0.00271 0.00037 39 3PZ -0.00001 0.00016 -0.00041 0.00059 0.00155 40 4XX 0.00000 -0.00001 0.00002 -0.00005 0.00000 41 4YY 0.00000 0.00002 0.00003 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 43 4XY 0.00000 0.00006 0.00009 0.00027 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 4 H 1S -0.00222 0.03945 0.05399 0.00452 0.03294 47 2S -0.00160 0.02058 0.02367 0.00261 0.02318 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00010 0.00057 -0.00003 -0.00005 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00026 0.00014 0.00081 0.00002 52 7 O 1S 0.00000 0.00001 0.00000 -0.00004 0.00000 53 2S 0.00000 -0.00057 0.00005 0.00126 0.00000 54 2PX 0.00000 0.00005 0.00027 0.00121 0.00009 55 2PY -0.00002 0.00441 0.00045 0.02667 0.00074 56 2PZ 0.00000 0.00031 -0.00005 0.00200 -0.00044 57 3S 0.00065 -0.01037 0.00034 -0.00878 -0.00174 58 3PX 0.00002 -0.00017 0.00170 0.00252 0.00028 59 3PY -0.00130 0.01580 0.00099 0.05500 0.00117 60 3PZ -0.00010 0.00129 -0.00022 0.00581 -0.00457 61 4XX 0.00000 -0.00007 0.00001 -0.00017 0.00001 62 4YY -0.00004 0.00173 0.00006 0.00347 0.00046 63 4ZZ 0.00000 0.00001 0.00000 0.00011 0.00000 64 4XY 0.00000 0.00000 0.00030 -0.00018 0.00002 65 4XZ 0.00000 0.00000 0.00003 0.00002 0.00000 66 4YZ -0.00001 0.00022 0.00001 0.00085 0.00016 67 8 O 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 68 2S 0.00000 -0.00035 0.00221 -0.00006 0.00003 69 2PX -0.00002 0.00441 0.02575 0.00116 0.00019 70 2PY 0.00000 0.00048 0.00144 0.00016 0.00000 71 2PZ 0.00000 -0.00003 -0.00001 0.00002 -0.00071 72 3S 0.00026 -0.00395 0.00604 -0.00212 0.00010 73 3PX -0.00113 0.01386 0.05168 0.00334 0.00051 74 3PY -0.00028 0.00317 0.00554 0.00141 0.00001 75 3PZ 0.00001 -0.00014 0.00003 0.00007 -0.00579 76 4XX -0.00004 0.00144 0.00161 0.00037 0.00000 77 4YY 0.00000 0.00001 0.00013 0.00000 0.00000 78 4ZZ 0.00000 -0.00008 -0.00024 0.00002 0.00000 79 4XY -0.00001 0.00021 0.00088 0.00021 0.00001 80 4XZ 0.00000 0.00001 0.00002 0.00000 0.00057 81 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 9 H 1S -0.00182 0.03278 0.00020 0.01627 0.08862 83 2S -0.00024 0.01011 -0.00024 0.00965 0.04964 6 7 8 9 10 6 3S 0.34228 7 3PX 0.00000 0.07230 8 3PY 0.00000 0.00000 0.10962 9 3PZ 0.00000 0.00000 0.00000 0.08395 10 4XX 0.00088 0.00000 0.00000 0.00000 0.00214 11 4YY -0.00554 0.00000 0.00000 0.00000 -0.00028 12 4ZZ 0.00074 0.00000 0.00000 0.00000 -0.00023 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00023 0.00000 0.00000 0.00000 17 2S -0.00051 -0.00296 0.00008 0.00010 0.00000 18 2PX -0.00350 -0.00717 0.00178 0.00068 0.00009 19 2PY 0.00037 0.00063 -0.00024 0.00012 0.00000 20 2PZ -0.00066 0.00010 -0.00075 0.00011 -0.00001 21 3S -0.00125 -0.00951 -0.00041 0.00056 -0.00021 22 3PX -0.00690 -0.00315 0.00114 0.00099 0.00011 23 3PY -0.00078 0.00301 0.00186 -0.00004 -0.00010 24 3PZ -0.00239 0.00155 -0.00197 0.00122 -0.00008 25 4XX 0.00036 0.00160 -0.00015 -0.00013 0.00001 26 4YY -0.00030 -0.00087 0.00007 0.00005 0.00000 27 4ZZ 0.00007 0.00007 -0.00005 -0.00001 0.00000 28 4XY -0.00001 0.00001 -0.00007 0.00000 0.00001 29 4XZ 0.00002 0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.00002 -0.00004 -0.00001 -0.00004 0.00000 31 3 C 1S 0.00017 0.00013 0.00023 0.00000 0.00000 32 2S -0.00297 -0.00136 -0.00307 -0.00004 0.00000 33 2PX 0.00010 0.00186 -0.00416 0.00013 0.00001 34 2PY -0.00664 0.00212 -0.00680 0.00033 0.00000 35 2PZ 0.00013 -0.00051 0.00044 0.00156 0.00000 36 3S -0.00536 -0.00401 -0.00403 0.00008 -0.00009 37 3PX 0.00320 -0.00001 -0.00474 0.00007 0.00011 38 3PY -0.01397 0.00932 -0.00774 0.00075 -0.00005 39 3PZ 0.00132 -0.00099 0.00172 0.00599 0.00000 40 4XX -0.00029 -0.00005 -0.00067 0.00003 0.00000 41 4YY 0.00034 0.00012 0.00055 -0.00001 0.00000 42 4ZZ 0.00009 0.00012 0.00022 0.00000 0.00000 43 4XY 0.00030 0.00021 0.00044 0.00000 0.00000 44 4XZ -0.00001 0.00002 -0.00005 0.00000 0.00000 45 4YZ 0.00001 0.00000 0.00003 0.00007 0.00000 46 4 H 1S 0.04366 0.02112 0.00368 0.01676 0.00236 47 2S 0.01061 0.00513 0.00431 0.01851 0.00293 48 5 H 1S 0.00010 0.00042 -0.00002 -0.00003 0.00000 49 2S 0.00094 0.00482 -0.00034 -0.00031 0.00001 50 6 H 1S 0.00022 0.00011 0.00066 -0.00006 0.00000 51 2S 0.00326 0.00108 0.00564 -0.00039 0.00000 52 7 O 1S 0.00064 0.00003 0.00056 0.00009 0.00000 53 2S -0.00952 -0.00044 -0.00666 -0.00105 -0.00002 54 2PX 0.00021 0.00446 0.00228 -0.00005 0.00001 55 2PY 0.01134 0.00153 0.01983 0.00167 -0.00013 56 2PZ 0.00047 -0.00054 0.00271 0.00133 -0.00002 57 3S -0.05399 0.00034 -0.04148 -0.00518 -0.00018 58 3PX 0.00032 0.01462 0.00426 -0.00008 -0.00002 59 3PY 0.02451 0.00305 0.02713 0.00263 -0.00132 60 3PZ 0.00113 -0.00127 0.00619 0.00238 -0.00026 61 4XX -0.00006 0.00000 -0.00044 0.00016 0.00000 62 4YY 0.00385 0.00003 0.00367 0.00050 -0.00003 63 4ZZ 0.00037 -0.00010 0.00074 -0.00004 0.00000 64 4XY 0.00002 0.00054 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00002 0.00003 -0.00001 0.00000 66 4YZ 0.00015 0.00001 0.00021 0.00023 0.00000 67 8 O 1S 0.00038 0.00051 0.00005 -0.00001 -0.00001 68 2S -0.00663 -0.00663 -0.00052 0.00009 0.00078 69 2PX 0.00796 0.01778 0.00090 0.00022 0.00245 70 2PY 0.00221 0.00121 0.00292 -0.00002 0.00022 71 2PZ -0.00021 0.00013 0.00003 -0.00210 0.00001 72 3S -0.01574 -0.02995 -0.00549 0.00024 0.00263 73 3PX 0.01363 0.02539 0.00227 0.00046 0.00502 74 3PY 0.00824 0.00303 0.01078 -0.00002 0.00063 75 3PZ -0.00069 0.00036 0.00009 -0.01019 0.00002 76 4XX 0.00215 0.00156 0.00043 0.00001 0.00005 77 4YY 0.00042 0.00083 0.00002 0.00000 0.00002 78 4ZZ -0.00067 0.00024 0.00010 0.00000 -0.00002 79 4XY 0.00017 0.00023 0.00031 0.00000 0.00010 80 4XZ 0.00000 0.00000 0.00000 0.00039 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 82 9 H 1S 0.03772 -0.00141 0.01045 0.04937 -0.00126 83 2S -0.00113 -0.00183 0.01095 0.04026 -0.00348 11 12 13 14 15 11 4YY 0.00177 12 4ZZ -0.00003 0.00109 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00111 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00001 0.00000 0.00000 18 2PX -0.00001 0.00000 0.00003 0.00001 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 21 3S -0.00006 0.00007 -0.00005 0.00001 -0.00001 22 3PX -0.00011 0.00007 0.00003 0.00005 0.00002 23 3PY 0.00003 0.00003 -0.00007 0.00002 0.00000 24 3PZ 0.00002 0.00003 0.00002 0.00000 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00004 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00014 0.00000 0.00001 34 2PY 0.00009 -0.00001 0.00010 0.00000 0.00000 35 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00008 0.00001 0.00010 0.00000 0.00001 37 3PX -0.00029 0.00007 0.00007 0.00001 0.00003 38 3PY 0.00047 -0.00011 0.00023 -0.00001 0.00000 39 3PZ -0.00004 0.00000 0.00000 -0.00008 0.00003 40 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00116 -0.00050 0.00070 0.00301 0.00033 47 2S -0.00195 -0.00119 0.00012 0.00056 0.00011 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00000 -0.00001 0.00000 -0.00002 52 7 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 53 2S 0.00071 -0.00002 0.00000 0.00000 0.00013 54 2PX 0.00010 -0.00001 0.00028 0.00001 0.00000 55 2PY 0.00165 -0.00009 0.00023 0.00001 0.00053 56 2PZ 0.00035 0.00001 0.00000 0.00001 0.00023 57 3S 0.00245 -0.00026 -0.00012 0.00001 0.00040 58 3PX 0.00017 -0.00008 0.00104 0.00008 -0.00003 59 3PY 0.00358 -0.00076 0.00028 0.00002 0.00067 60 3PZ 0.00094 -0.00006 -0.00002 0.00006 0.00130 61 4XX -0.00003 0.00000 -0.00001 0.00000 0.00000 62 4YY 0.00011 0.00000 0.00002 0.00000 0.00003 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY -0.00002 0.00000 0.00005 0.00000 -0.00001 65 4XZ -0.00001 0.00000 0.00001 0.00000 -0.00001 66 4YZ 0.00008 0.00000 0.00001 0.00000 -0.00001 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00002 0.00014 0.00000 0.00000 69 2PX -0.00015 -0.00011 0.00038 0.00000 0.00000 70 2PY 0.00003 0.00000 0.00017 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00048 0.00000 72 3S 0.00000 -0.00072 0.00053 0.00002 0.00000 73 3PX -0.00135 -0.00131 0.00042 0.00000 0.00000 74 3PY -0.00012 0.00001 0.00051 0.00000 0.00000 75 3PZ 0.00001 0.00000 0.00000 0.00166 0.00000 76 4XX -0.00003 0.00001 0.00001 0.00000 0.00000 77 4YY -0.00001 0.00000 0.00001 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 81 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 82 9 H 1S -0.00049 0.00461 0.00001 0.00000 0.00304 83 2S 0.00027 0.00368 0.00001 -0.00002 0.00060 16 17 18 19 20 16 2 C 1S 2.05308 17 2S -0.01453 0.33974 18 2PX 0.00000 0.00000 0.41904 19 2PY 0.00000 0.00000 0.00000 0.41402 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37815 21 3S -0.02619 0.20035 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05555 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05547 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12899 25 4XX -0.00165 0.00317 0.00000 0.00000 0.00000 26 4YY -0.00125 -0.00436 0.00000 0.00000 0.00000 27 4ZZ -0.00091 -0.01245 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00082 -0.00101 -0.00239 -0.00045 32 2S -0.00083 0.01656 0.01391 0.03246 0.00587 33 2PX -0.00124 0.01596 0.00188 0.03514 0.00235 34 2PY -0.00167 0.02319 0.01526 0.02214 0.02646 35 2PZ -0.00057 0.00729 0.00983 0.01452 0.01389 36 3S -0.00009 0.00598 0.00803 0.02345 0.00720 37 3PX -0.00006 0.00140 -0.00173 0.01058 0.00110 38 3PY 0.00026 0.00067 -0.00283 -0.00018 0.01646 39 3PZ -0.00030 0.00253 0.00426 0.00268 0.03149 40 4XX 0.00001 -0.00017 -0.00052 -0.00084 -0.00009 41 4YY -0.00004 0.00044 0.00182 -0.00079 0.00049 42 4ZZ 0.00001 -0.00053 -0.00029 -0.00077 0.00003 43 4XY -0.00017 0.00168 0.00018 0.00120 0.00082 44 4XZ -0.00006 0.00062 0.00015 0.00124 0.00039 45 4YZ -0.00004 0.00034 0.00083 0.00028 0.00052 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00014 0.00003 0.00003 48 5 H 1S -0.00247 0.03849 0.09413 0.00251 0.00356 49 2S -0.00156 0.01849 0.05379 0.00213 0.00070 50 6 H 1S 0.00000 -0.00016 -0.00006 -0.00045 -0.00009 51 2S 0.00020 -0.00374 -0.00061 -0.00683 -0.00219 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00003 -0.00014 -0.00003 0.00000 54 2PX 0.00000 -0.00017 -0.00030 -0.00027 0.00000 55 2PY 0.00000 -0.00006 -0.00010 -0.00001 0.00000 56 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00007 57 3S 0.00001 -0.00043 -0.00282 0.00045 -0.00022 58 3PX 0.00013 -0.00328 -0.00389 -0.00314 -0.00010 59 3PY 0.00004 -0.00123 -0.00136 -0.00001 0.00000 60 3PZ 0.00000 0.00010 0.00012 0.00009 -0.00173 61 4XX 0.00000 0.00002 0.00016 0.00003 0.00001 62 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 64 4XY 0.00000 0.00001 0.00003 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 -0.00026 -0.00071 -0.00130 -0.00003 68 2S -0.00014 0.00416 0.00960 0.02228 0.00083 69 2PX -0.00033 0.00807 0.00035 0.02462 0.00491 70 2PY -0.00092 0.02349 0.02520 0.03815 0.00263 71 2PZ -0.00013 0.00340 0.00505 0.00781 0.00470 72 3S -0.00015 -0.00878 0.01744 -0.00712 -0.00847 73 3PX -0.00105 0.00850 -0.00153 0.01587 0.00344 74 3PY -0.00447 0.03564 0.02124 0.01278 -0.00219 75 3PZ -0.00064 0.00504 0.00420 0.00554 0.00484 76 4XX 0.00003 -0.00055 -0.00049 0.00135 0.00030 77 4YY -0.00037 0.00383 0.00358 0.00153 0.00188 78 4ZZ 0.00002 -0.00032 -0.00040 0.00068 0.00006 79 4XY -0.00027 0.00150 -0.00006 0.00110 0.00070 80 4XZ -0.00004 0.00020 -0.00001 0.00043 0.00029 81 4YZ -0.00014 0.00082 0.00106 0.00080 0.00186 82 9 H 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 83 2S -0.00001 0.00030 0.00003 -0.00031 -0.00060 21 22 23 24 25 21 3S 0.25195 22 3PX 0.00000 0.04352 23 3PY 0.00000 0.00000 0.05185 24 3PZ 0.00000 0.00000 0.00000 0.15772 25 4XX 0.00330 0.00000 0.00000 0.00000 0.00232 26 4YY -0.00344 0.00000 0.00000 0.00000 -0.00056 27 4ZZ -0.00743 0.00000 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00030 0.00023 -0.00024 -0.00016 0.00003 32 2S 0.00464 0.00074 0.00525 0.00206 -0.00079 33 2PX 0.01681 -0.00215 0.01163 -0.00066 -0.00039 34 2PY 0.00966 -0.00205 -0.00005 0.01549 0.00086 35 2PZ 0.01055 0.00353 0.00935 0.03186 -0.00020 36 3S -0.02711 -0.00395 -0.00134 0.00548 -0.00204 37 3PX 0.00249 -0.00575 0.00076 0.00091 -0.00057 38 3PY -0.01800 -0.00517 0.00829 0.01790 0.00106 39 3PZ 0.00907 0.00286 0.00797 0.06315 -0.00058 40 4XX 0.00019 -0.00079 -0.00044 0.00032 0.00005 41 4YY -0.00057 0.00033 0.00001 -0.00006 -0.00007 42 4ZZ -0.00021 0.00072 -0.00036 -0.00035 0.00000 43 4XY 0.00075 0.00002 0.00000 0.00016 -0.00002 44 4XZ 0.00030 0.00002 0.00029 0.00057 -0.00001 45 4YZ 0.00003 0.00010 0.00000 0.00067 -0.00006 46 4 H 1S 0.00000 0.00009 0.00003 0.00001 0.00000 47 2S -0.00027 0.00145 0.00049 0.00040 0.00000 48 5 H 1S 0.04810 0.03485 0.00097 -0.00028 0.00692 49 2S 0.02770 0.02635 0.00263 -0.00332 0.00594 50 6 H 1S -0.00321 0.00003 -0.00316 -0.00154 -0.00001 51 2S -0.01172 0.00066 -0.00717 -0.00676 -0.00011 52 7 O 1S -0.00008 -0.00010 0.00001 0.00001 0.00000 53 2S 0.00092 0.00107 -0.00023 -0.00014 0.00000 54 2PX -0.00430 0.00038 -0.00372 -0.00008 0.00005 55 2PY -0.00165 0.00005 0.00013 0.00002 0.00000 56 2PZ 0.00002 -0.00024 0.00008 -0.00206 0.00000 57 3S 0.00660 0.00430 -0.00183 -0.00115 0.00013 58 3PX -0.01722 0.00138 -0.01178 -0.00047 0.00069 59 3PY -0.00681 0.00022 0.00206 0.00003 -0.00002 60 3PZ 0.00018 -0.00066 0.00027 -0.00950 -0.00001 61 4XX -0.00016 0.00040 -0.00003 0.00003 0.00000 62 4YY -0.00023 -0.00008 -0.00004 0.00003 0.00000 63 4ZZ -0.00010 -0.00043 0.00003 0.00001 0.00000 64 4XY -0.00014 -0.00001 0.00002 -0.00001 0.00001 65 4XZ -0.00001 -0.00001 -0.00001 0.00015 0.00000 66 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 67 8 O 1S 0.00089 0.00037 -0.00004 0.00031 0.00005 68 2S -0.01596 -0.00446 0.00035 -0.00300 -0.00097 69 2PX 0.00257 -0.00075 0.00549 0.00117 -0.00013 70 2PY 0.00581 0.00164 -0.00004 -0.00164 0.00119 71 2PZ 0.00185 0.00214 0.00349 -0.00048 0.00027 72 3S -0.03329 -0.00642 -0.03087 -0.01932 -0.00355 73 3PX 0.00337 -0.00281 0.00696 0.00094 -0.00154 74 3PY 0.01290 0.00154 0.00242 -0.00581 0.00281 75 3PZ 0.00269 0.00305 0.00665 -0.01544 0.00063 76 4XX -0.00072 -0.00073 0.00132 0.00073 0.00007 77 4YY 0.00153 0.00039 0.00009 0.00076 0.00013 78 4ZZ 0.00031 0.00059 0.00130 0.00003 0.00001 79 4XY 0.00044 0.00009 0.00000 0.00012 -0.00002 80 4XZ 0.00004 0.00002 0.00001 0.00019 0.00000 81 4YZ 0.00023 0.00012 0.00000 0.00098 0.00005 82 9 H 1S 0.00066 -0.00054 -0.00015 -0.00052 0.00000 83 2S 0.00365 -0.00143 -0.00060 -0.00221 -0.00022 26 27 28 29 30 26 4YY 0.00263 27 4ZZ -0.00007 0.00167 28 4XY 0.00000 0.00000 0.00287 29 4XZ 0.00000 0.00000 0.00000 0.00076 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00273 31 3 C 1S -0.00005 0.00000 -0.00019 -0.00002 -0.00009 32 2S 0.00067 -0.00018 0.00180 0.00009 0.00096 33 2PX 0.00028 -0.00018 0.00018 -0.00001 0.00079 34 2PY -0.00151 -0.00006 0.00185 0.00050 0.00143 35 2PZ 0.00042 0.00003 0.00084 0.00016 0.00081 36 3S 0.00156 0.00067 0.00063 0.00002 0.00029 37 3PX 0.00084 -0.00005 -0.00011 0.00005 0.00019 38 3PY -0.00116 0.00091 0.00000 0.00009 0.00001 39 3PZ 0.00074 -0.00032 0.00000 0.00013 0.00124 40 4XX -0.00009 0.00001 0.00004 0.00000 -0.00002 41 4YY 0.00000 -0.00001 -0.00018 0.00005 -0.00003 42 4ZZ 0.00005 -0.00001 -0.00007 0.00001 0.00000 43 4XY -0.00002 -0.00003 0.00002 0.00002 0.00003 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 0.00001 -0.00002 0.00002 -0.00001 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 48 5 H 1S -0.00161 -0.00068 0.00065 0.00040 0.00005 49 2S -0.00396 -0.00026 0.00010 0.00005 0.00002 50 6 H 1S 0.00004 0.00000 -0.00002 0.00000 0.00001 51 2S 0.00035 0.00003 -0.00016 -0.00001 -0.00011 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00004 0.00005 0.00000 -0.00001 58 3PX -0.00012 -0.00003 0.00042 0.00000 0.00000 59 3PY 0.00005 0.00000 0.00003 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00001 0.00005 -0.00002 61 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S -0.00029 0.00002 -0.00035 -0.00002 -0.00013 68 2S 0.00405 -0.00051 0.00401 0.00025 0.00154 69 2PX 0.00429 -0.00027 0.00008 0.00000 0.00145 70 2PY -0.00204 -0.00075 0.00492 0.00139 0.00197 71 2PZ 0.00103 0.00039 0.00124 0.00058 0.00242 72 3S 0.00776 -0.00098 0.00197 0.00003 0.00119 73 3PX 0.00414 -0.00035 0.00017 0.00003 0.00056 74 3PY -0.00297 -0.00146 0.00080 0.00057 0.00038 75 3PZ 0.00085 -0.00046 0.00043 0.00082 0.00409 76 4XX -0.00024 0.00004 0.00000 0.00000 -0.00001 77 4YY -0.00023 -0.00007 0.00015 0.00015 0.00004 78 4ZZ 0.00006 -0.00002 -0.00002 0.00002 0.00004 79 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00006 80 4XZ 0.00002 0.00001 0.00000 0.00000 -0.00003 81 4YZ 0.00005 0.00005 0.00014 0.00005 0.00008 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00009 0.00002 -0.00005 0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.05237 32 2S -0.01421 0.33282 33 2PX 0.00000 0.00000 0.31747 34 2PY 0.00000 0.00000 0.00000 0.47013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40311 36 3S -0.02970 0.22224 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.05132 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11538 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12574 40 4XX -0.00123 -0.00459 0.00000 0.00000 0.00000 41 4YY -0.00144 -0.00093 0.00000 0.00000 0.00000 42 4ZZ -0.00115 -0.00646 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00014 0.00002 0.00030 0.00003 48 5 H 1S 0.00000 -0.00017 -0.00026 -0.00010 -0.00010 49 2S 0.00023 -0.00398 -0.00443 -0.00086 -0.00180 50 6 H 1S -0.00243 0.03734 0.00167 0.06534 0.03219 51 2S -0.00187 0.01977 0.00079 0.04343 0.01478 52 7 O 1S 0.00000 -0.00004 -0.00053 -0.00002 -0.00002 53 2S -0.00002 0.00056 0.01170 0.00020 0.00096 54 2PX -0.00033 0.01637 0.04962 0.00033 0.00865 55 2PY 0.00000 0.00001 0.00018 0.00237 0.00022 56 2PZ -0.00006 0.00289 0.01267 0.00021 -0.00022 57 3S 0.00033 -0.00674 -0.00154 0.00203 -0.00858 58 3PX -0.00381 0.03449 0.04363 0.00093 0.00670 59 3PY 0.00003 -0.00025 -0.00003 0.00761 0.00030 60 3PZ -0.00076 0.00652 0.01603 0.00038 -0.00359 61 4XX -0.00023 0.00336 0.00302 -0.00011 0.00275 62 4YY 0.00000 -0.00040 -0.00001 0.00003 0.00011 63 4ZZ 0.00000 -0.00006 0.00100 -0.00005 -0.00001 64 4XY 0.00000 -0.00005 -0.00014 0.00190 0.00001 65 4XZ -0.00013 0.00129 0.00231 0.00007 0.00025 66 4YZ 0.00000 0.00000 -0.00005 0.00038 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 68 2S 0.00000 -0.00016 0.00001 -0.00083 0.00002 69 2PX 0.00000 -0.00001 -0.00008 0.00002 0.00000 70 2PY 0.00000 -0.00081 -0.00008 -0.00187 -0.00001 71 2PZ 0.00000 -0.00002 0.00000 -0.00020 -0.00044 72 3S 0.00002 -0.00071 0.00034 -0.01130 0.00076 73 3PX 0.00001 -0.00020 -0.00077 0.00018 -0.00003 74 3PY 0.00045 -0.00910 -0.00049 -0.01658 0.00035 75 3PZ 0.00001 -0.00032 0.00000 -0.00180 -0.00711 76 4XX 0.00000 -0.00004 0.00000 -0.00005 -0.00001 77 4YY 0.00000 0.00015 0.00000 0.00102 -0.00002 78 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 79 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00003 0.00007 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00039 0.00004 0.00060 -0.00004 36 37 38 39 40 36 3S 0.27193 37 3PX 0.00000 0.04815 38 3PY 0.00000 0.00000 0.12632 39 3PZ 0.00000 0.00000 0.00000 0.15618 40 4XX -0.00318 0.00000 0.00000 0.00000 0.00277 41 4YY 0.00031 0.00000 0.00000 0.00000 -0.00038 42 4ZZ -0.00480 0.00000 0.00000 0.00000 -0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00008 -0.00010 0.00009 0.00000 0.00000 47 2S 0.00050 -0.00155 0.00212 0.00043 -0.00003 48 5 H 1S -0.00289 -0.00245 0.00039 -0.00106 0.00004 49 2S -0.01094 -0.00425 0.00425 -0.00468 0.00045 50 6 H 1S 0.04882 0.00179 0.02554 0.00754 -0.00161 51 2S 0.03120 0.00143 0.03107 -0.00186 -0.00409 52 7 O 1S 0.00123 0.00044 0.00001 0.00053 -0.00014 53 2S -0.01807 -0.00480 -0.00020 -0.00497 0.00319 54 2PX 0.01480 0.00453 0.00074 0.00245 0.00212 55 2PY -0.00017 0.00088 0.00731 0.00003 0.00014 56 2PZ 0.00545 0.00935 0.00006 -0.00109 0.00301 57 3S -0.05854 -0.03002 0.00163 -0.02959 0.00524 58 3PX 0.03008 0.00203 0.00169 -0.00015 0.00170 59 3PY -0.00064 0.00153 0.01967 0.00010 0.00014 60 3PZ 0.01272 0.01627 0.00004 -0.00570 0.00398 61 4XX 0.00324 0.00069 -0.00008 0.00177 0.00001 62 4YY -0.00078 -0.00048 -0.00005 0.00094 -0.00005 63 4ZZ 0.00102 0.00213 -0.00002 0.00007 0.00009 64 4XY -0.00002 0.00000 0.00113 0.00002 0.00000 65 4XZ 0.00059 0.00013 0.00003 0.00052 0.00026 66 4YZ -0.00001 0.00000 0.00022 -0.00001 -0.00001 67 8 O 1S -0.00009 -0.00001 0.00031 -0.00003 0.00000 68 2S 0.00076 0.00009 -0.00399 0.00039 0.00000 69 2PX -0.00014 0.00014 -0.00005 -0.00002 0.00000 70 2PY -0.00755 -0.00074 -0.00758 0.00035 -0.00002 71 2PZ 0.00003 -0.00002 -0.00079 -0.00622 0.00000 72 3S 0.00828 0.00037 -0.03348 0.00270 0.00004 73 3PX -0.00066 0.00113 0.00007 -0.00006 0.00000 74 3PY -0.02680 -0.00194 -0.02423 0.00160 -0.00051 75 3PZ -0.00015 -0.00006 -0.00297 -0.02849 0.00000 76 4XX -0.00028 -0.00001 0.00045 -0.00005 0.00000 77 4YY -0.00026 -0.00006 0.00111 -0.00007 -0.00001 78 4ZZ -0.00014 0.00002 0.00023 -0.00003 0.00000 79 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 4YZ 0.00003 0.00000 0.00004 0.00010 0.00000 82 9 H 1S 0.00006 0.00048 -0.00041 0.00011 0.00000 83 2S 0.00178 0.00143 0.00074 -0.00085 0.00007 41 42 43 44 45 41 4YY 0.00131 42 4ZZ 0.00013 0.00113 43 4XY 0.00000 0.00000 0.00139 44 4XZ 0.00000 0.00000 0.00000 0.00194 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00001 -0.00001 -0.00001 0.00000 48 5 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00001 49 2S -0.00020 0.00012 -0.00010 -0.00013 -0.00005 50 6 H 1S 0.00247 0.00071 0.00025 0.00004 0.00340 51 2S 0.00305 0.00206 0.00008 0.00001 0.00058 52 7 O 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 53 2S -0.00023 -0.00013 -0.00001 0.00148 -0.00003 54 2PX -0.00044 -0.00015 0.00023 0.00382 0.00002 55 2PY 0.00002 -0.00002 0.00171 -0.00001 0.00028 56 2PZ -0.00008 0.00012 -0.00001 0.00010 0.00000 57 3S -0.00169 -0.00026 -0.00009 0.00156 -0.00005 58 3PX -0.00215 -0.00002 0.00011 0.00177 0.00001 59 3PY -0.00001 -0.00005 0.00253 -0.00002 0.00041 60 3PZ -0.00052 -0.00080 -0.00001 0.00159 0.00001 61 4XX -0.00005 -0.00001 0.00001 0.00021 0.00001 62 4YY 0.00003 0.00001 -0.00001 -0.00002 0.00000 63 4ZZ 0.00000 -0.00002 0.00000 0.00001 0.00000 64 4XY 0.00000 0.00000 0.00013 -0.00001 0.00000 65 4XZ -0.00003 0.00001 0.00001 -0.00002 0.00000 66 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 70 2PY 0.00050 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 72 3S -0.00018 0.00005 0.00001 0.00000 0.00002 73 3PX 0.00003 0.00000 0.00002 -0.00001 0.00000 74 3PY 0.00267 -0.00003 -0.00001 0.00000 0.00001 75 3PZ 0.00002 0.00000 0.00000 -0.00001 0.00018 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00011 -0.00001 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00002 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 0.00002 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00007 -0.00005 -0.00007 -0.00001 -0.00002 46 47 48 49 50 46 4 H 1S 0.20835 47 2S 0.09201 0.12160 48 5 H 1S 0.00000 0.00000 0.21690 49 2S 0.00000 0.00001 0.10263 0.13565 50 6 H 1S 0.00000 0.00000 0.00000 0.00005 0.21461 51 2S 0.00000 -0.00006 0.00004 0.00108 0.10731 52 7 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00007 0.00000 0.00005 -0.00007 54 2PX -0.00001 -0.00086 0.00000 0.00024 -0.00005 55 2PY -0.00001 -0.00037 0.00000 0.00002 -0.00006 56 2PZ -0.00001 -0.00138 0.00000 0.00001 -0.00013 57 3S -0.00007 0.00431 0.00001 0.00069 -0.00258 58 3PX -0.00054 -0.00429 0.00005 0.00234 -0.00073 59 3PY -0.00063 -0.00053 0.00000 0.00022 -0.00100 60 3PZ -0.00073 -0.00657 0.00000 0.00012 -0.00309 61 4XX 0.00000 0.00009 0.00000 -0.00001 0.00002 62 4YY 0.00000 -0.00028 0.00000 0.00000 0.00002 63 4ZZ 0.00000 -0.00017 0.00000 0.00000 0.00001 64 4XY 0.00000 -0.00003 0.00000 0.00001 0.00005 65 4XZ 0.00000 0.00002 0.00000 0.00000 0.00002 66 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00002 67 8 O 1S 0.00000 0.00001 0.00000 0.00030 0.00000 68 2S 0.00000 -0.00017 -0.00016 -0.00421 0.00000 69 2PX -0.00001 -0.00032 -0.00021 -0.00400 0.00000 70 2PY 0.00000 -0.00001 0.00002 -0.00013 0.00000 71 2PZ 0.00000 -0.00045 -0.00002 0.00013 0.00000 72 3S -0.00021 -0.00382 -0.00501 -0.02510 0.00001 73 3PX -0.00062 -0.00071 -0.00340 -0.01284 0.00000 74 3PY -0.00001 -0.00010 0.00083 0.00065 0.00017 75 3PZ -0.00016 -0.00256 -0.00020 0.00127 -0.00001 76 4XX 0.00000 -0.00001 0.00028 0.00157 0.00000 77 4YY 0.00000 0.00004 -0.00001 -0.00009 0.00000 78 4ZZ 0.00000 0.00009 0.00001 0.00025 0.00000 79 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 80 4XZ 0.00000 0.00003 0.00004 0.00005 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 82 9 H 1S -0.00049 -0.00938 0.00000 -0.00004 0.00000 83 2S -0.00656 -0.02289 -0.00004 -0.00085 -0.00001 51 52 53 54 55 51 2S 0.14448 52 7 O 1S 0.00017 2.08058 53 2S -0.00249 -0.04372 0.52310 54 2PX -0.00106 0.00000 0.00000 0.62145 55 2PY -0.00156 0.00000 0.00000 0.00000 0.56342 56 2PZ -0.00297 0.00000 0.00000 0.00000 0.00000 57 3S -0.01440 -0.04553 0.48595 0.00000 0.00000 58 3PX -0.00248 0.00000 0.00000 0.18710 0.00000 59 3PY -0.00472 0.00000 0.00000 0.00000 0.17810 60 3PZ -0.01185 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00002 -0.00043 -0.00331 0.00000 0.00000 62 4YY 0.00059 -0.00047 -0.00210 0.00000 0.00000 63 4ZZ 0.00005 -0.00032 -0.00723 0.00000 0.00000 64 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00010 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00013 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2PY 0.00064 0.00000 0.00000 0.00000 -0.00001 71 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 72 3S 0.00019 0.00000 -0.00003 -0.00078 -0.00046 73 3PX 0.00000 -0.00001 0.00012 -0.00053 -0.00150 74 3PY 0.00442 0.00003 -0.00047 -0.00071 -0.00183 75 3PZ 0.00043 -0.00001 0.00005 -0.00007 0.00004 76 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 77 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00001 0.00000 -0.00002 0.00000 -0.00010 83 2S -0.00051 0.00000 0.00012 0.00005 -0.00325 56 57 58 59 60 56 2PZ 0.77649 57 3S 0.00000 0.89535 58 3PX 0.00000 0.00000 0.23166 59 3PY 0.00000 0.00000 0.00000 0.22632 60 3PZ 0.27018 0.00000 0.00000 0.00000 0.37627 61 4XX 0.00000 -0.01098 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00814 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01469 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000 68 2S 0.00000 0.00003 -0.00035 -0.00008 -0.00005 69 2PX 0.00000 0.00018 -0.00033 -0.00122 -0.00014 70 2PY 0.00000 -0.00102 -0.00072 -0.00210 -0.00023 71 2PZ 0.00000 0.00030 0.00005 0.00011 0.00008 72 3S 0.00025 -0.00204 -0.00726 -0.00256 0.00218 73 3PX -0.00011 0.00330 -0.00160 -0.00724 -0.00067 74 3PY -0.00001 -0.00968 -0.00452 -0.00974 -0.00034 75 3PZ 0.00009 0.00291 0.00035 0.00056 0.00074 76 4XX 0.00000 0.00006 0.00012 0.00005 -0.00008 77 4YY 0.00000 -0.00007 0.00011 -0.00014 -0.00008 78 4ZZ 0.00000 0.00004 0.00006 0.00005 -0.00001 79 4XY 0.00000 -0.00004 0.00000 0.00013 0.00000 80 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 81 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 82 9 H 1S -0.00003 -0.00125 0.00001 -0.00285 -0.00106 83 2S -0.00109 0.00044 0.00027 -0.01177 -0.00474 61 62 63 64 65 61 4XX 0.00208 62 4YY 0.00001 0.00188 63 4ZZ 0.00003 0.00007 0.00144 64 4XY 0.00000 0.00000 0.00000 0.00107 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00113 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00002 0.00005 0.00003 -0.00015 -0.00002 73 3PX -0.00013 -0.00016 -0.00003 0.00003 -0.00001 74 3PY 0.00005 0.00024 0.00009 -0.00012 -0.00003 75 3PZ -0.00008 -0.00015 -0.00001 0.00007 -0.00003 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 0.00004 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00019 0.00012 0.00001 0.00000 66 67 68 69 70 66 4YZ 0.00080 67 8 O 1S 0.00000 2.07777 68 2S 0.00000 -0.04232 0.50829 69 2PX 0.00000 0.00000 0.00000 0.53086 70 2PY 0.00000 0.00000 0.00000 0.00000 0.71872 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04159 0.45124 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.15532 0.00000 74 3PY -0.00003 0.00000 0.00000 0.00000 0.22692 75 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00059 0.00149 0.00000 0.00000 77 4YY 0.00000 -0.00035 -0.00672 0.00000 0.00000 78 4ZZ 0.00000 -0.00038 -0.00598 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 0.00002 0.00000 -0.00019 -0.00037 -0.00001 83 2S 0.00007 0.00006 -0.00122 -0.00459 0.00027 71 72 73 74 75 71 2PZ 0.77880 72 3S 0.00000 0.82565 73 3PX 0.00000 0.00000 0.18812 74 3PY 0.00000 0.00000 0.00000 0.29844 75 3PZ 0.27446 0.00000 0.00000 0.00000 0.39408 76 4XX 0.00000 -0.00050 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01749 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.01110 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 -0.00016 -0.00363 -0.00461 -0.00012 -0.00212 83 2S 0.00026 -0.00441 -0.01381 0.00092 0.00080 76 77 78 79 80 76 4XX 0.00144 77 4YY -0.00010 0.00304 78 4ZZ 0.00002 -0.00006 0.00113 79 4XY 0.00000 0.00000 0.00000 0.00132 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00018 0.00000 0.00000 0.00002 0.00023 83 2S 0.00015 -0.00031 0.00009 0.00004 0.00029 81 82 83 81 4YZ 0.00173 82 9 H 1S 0.00000 0.21619 83 2S 0.00001 0.09679 0.12219 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.71690 3 2PX 0.54596 4 2PY 0.54093 5 2PZ 0.75232 6 3S 0.61142 7 3PX 0.20001 8 3PY 0.25025 9 3PZ 0.31902 10 4XX 0.01222 11 4YY -0.00686 12 4ZZ 0.00385 13 4XY 0.00638 14 4XZ 0.00703 15 4YZ 0.00888 16 2 C 1S 1.99175 17 2S 0.71649 18 2PX 0.73857 19 2PY 0.72775 20 2PZ 0.62735 21 3S 0.43711 22 3PX 0.13568 23 3PY 0.12737 24 3PZ 0.35364 25 4XX 0.01816 26 4YY 0.00512 27 4ZZ -0.02360 28 4XY 0.02224 29 4XZ 0.00632 30 4YZ 0.02182 31 3 C 1S 1.99173 32 2S 0.70415 33 2PX 0.58206 34 2PY 0.77865 35 2PZ 0.67904 36 3S 0.49140 37 3PX 0.10432 38 3PY 0.27264 39 3PZ 0.35138 40 4XX 0.00385 41 4YY 0.00475 42 4ZZ -0.01115 43 4XY 0.01230 44 4XZ 0.01565 45 4YZ 0.00887 46 4 H 1S 0.50914 47 2S 0.27498 48 5 H 1S 0.53127 49 2S 0.30815 50 6 H 1S 0.52992 51 2S 0.33059 52 7 O 1S 1.99281 53 2S 0.92478 54 2PX 0.90806 55 2PY 0.81258 56 2PZ 1.07778 57 3S 1.04391 58 3PX 0.50356 59 3PY 0.51675 60 3PZ 0.66759 61 4XX 0.00174 62 4YY 0.00421 63 4ZZ -0.01584 64 4XY 0.00469 65 4XZ 0.00654 66 4YZ 0.00338 67 8 O 1S 1.99249 68 2S 0.90706 69 2PX 0.78747 70 2PY 1.03435 71 2PZ 1.07732 72 3S 0.98167 73 3PX 0.44810 74 3PY 0.53751 75 3PZ 0.63748 76 4XX 0.01279 77 4YY -0.00545 78 4ZZ -0.01401 79 4XY 0.00740 80 4XZ 0.00308 81 4YZ 0.00813 82 9 H 1S 0.52478 83 2S 0.26746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052578 -0.040717 -0.040532 0.326213 0.006162 0.011716 2 C -0.040717 4.869999 0.552750 0.002417 0.354396 -0.046765 3 C -0.040532 0.552750 5.081949 0.002009 -0.032994 0.363466 4 H 0.326213 0.002417 0.002009 0.513969 0.000012 -0.000061 5 H 0.006162 0.354396 -0.032994 0.000012 0.557800 0.001172 6 H 0.011716 -0.046765 0.363466 -0.000061 0.001172 0.573717 7 O 0.137046 -0.061744 0.234224 -0.012138 0.003744 -0.048193 8 O 0.151620 0.277340 -0.175393 -0.008988 -0.049946 0.005985 9 H 0.356305 -0.001909 0.004152 -0.039318 -0.000930 -0.000531 7 8 9 1 C 0.137046 0.151620 0.356305 2 C -0.061744 0.277340 -0.001909 3 C 0.234224 -0.175393 0.004152 4 H -0.012138 -0.008988 -0.039318 5 H 0.003744 -0.049946 -0.000930 6 H -0.048193 0.005985 -0.000531 7 O 8.272095 -0.047262 -0.025229 8 O -0.047262 8.294287 -0.032254 9 H -0.025229 -0.032254 0.531957 Mulliken charges: 1 1 C 0.039609 2 C 0.094233 3 C 0.010369 4 H 0.215887 5 H 0.160584 6 H 0.139493 7 O -0.452544 8 O -0.415389 9 H 0.207758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463254 2 C 0.254818 3 C 0.149862 7 O -0.452544 8 O -0.415389 Electronic spatial extent (au): = 307.3122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -1.1948 Z= 0.5711 Tot= 1.3305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0224 YY= -30.2464 ZZ= -28.6224 XY= 4.1234 XZ= -1.9602 YZ= 1.9315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6080 YY= -2.6160 ZZ= -0.9920 XY= 4.1234 XZ= -1.9602 YZ= 1.9315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2686 YYY= 0.7208 ZZZ= -0.4264 XYY= -1.8766 XXY= -6.6811 XXZ= 0.6626 XZZ= -1.4613 YZZ= -1.2010 YYZ= 1.9406 XYZ= 1.4444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8339 YYYY= -156.7610 ZZZZ= -41.7730 XXXY= 1.9863 XXXZ= -8.1118 YYYX= 0.5558 YYYZ= 3.4800 ZZZX= 0.7204 ZZZY= 1.1451 XXYY= -56.6855 XXZZ= -37.0522 YYZZ= -30.7596 XXYZ= -1.0608 YYXZ= 0.3678 ZZXY= -0.3775 N-N= 1.733433524636D+02 E-N=-9.719424770489D+02 KE= 2.648637541344D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.180268 29.025449 2 O -19.163430 29.032325 3 O -10.309022 15.892462 4 O -10.232690 15.875930 5 O -10.205174 15.880177 6 O -1.101268 2.461084 7 O -0.984161 2.676949 8 O -0.738938 1.661013 9 O -0.655709 1.956563 10 O -0.588856 1.628729 11 O -0.528633 1.398070 12 O -0.502345 1.337019 13 O -0.450193 1.788298 14 O -0.429337 1.545709 15 O -0.395559 1.876542 16 O -0.356739 1.875865 17 O -0.329305 2.371442 18 O -0.278746 2.245501 19 O -0.157011 1.902749 20 V -0.029169 2.048313 21 V -0.017343 1.705006 22 V 0.033452 2.304941 23 V 0.115796 1.028050 24 V 0.146290 1.151460 25 V 0.165413 1.195524 26 V 0.171845 1.322982 27 V 0.239358 2.025848 28 V 0.287294 1.589879 29 V 0.390652 1.688886 30 V 0.491186 1.807816 31 V 0.503598 2.001342 32 V 0.532623 2.011518 33 V 0.545603 2.113994 34 V 0.585280 1.982908 35 V 0.605999 2.491718 36 V 0.640894 2.534077 37 V 0.693241 2.363217 38 V 0.776733 2.489875 39 V 0.790364 2.641076 40 V 0.832705 2.495523 41 V 0.859737 2.602326 42 V 0.887733 2.694960 43 V 0.901998 2.732486 44 V 0.954259 2.695239 45 V 0.964021 3.032583 46 V 0.993670 2.899781 47 V 1.029404 2.374432 48 V 1.085853 3.120017 49 V 1.130233 3.046881 50 V 1.234719 2.884415 51 V 1.274675 3.249883 52 V 1.339609 2.723356 53 V 1.465728 2.694988 54 V 1.483073 3.013063 55 V 1.522042 2.674340 56 V 1.579345 2.789530 57 V 1.643193 2.772419 58 V 1.667169 2.897587 59 V 1.773947 3.081291 60 V 1.832382 3.221704 61 V 1.893903 3.170834 62 V 1.967470 3.233122 63 V 1.977247 3.464714 64 V 2.080561 3.568930 65 V 2.091753 3.566470 66 V 2.160297 3.597234 67 V 2.243845 3.772460 68 V 2.271182 3.572593 69 V 2.291145 3.900697 70 V 2.397769 3.728662 71 V 2.540591 4.070683 72 V 2.574708 3.998305 73 V 2.645067 4.128727 74 V 2.713634 4.275511 75 V 2.777136 4.806268 76 V 2.830051 4.407806 77 V 2.898494 4.747716 78 V 3.002860 4.758547 79 V 3.781927 10.396582 80 V 3.953484 10.301795 81 V 4.159808 10.495199 82 V 4.237310 10.408878 83 V 4.346028 10.085849 Total kinetic energy from orbitals= 2.648637541344D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044142568 0.031159190 -0.121478693 2 6 -0.087990450 -0.065610159 -0.015826756 3 6 -0.026119136 -0.062010403 -0.079420017 4 1 -0.027607137 0.007752087 0.022326079 5 1 -0.013904282 0.006096995 0.001263524 6 1 -0.018921249 -0.003288022 -0.018372845 7 8 0.027993250 0.023557028 0.086623213 8 8 0.164766077 0.086471581 0.117324865 9 1 0.025925494 -0.024128299 0.007560631 ------------------------------------------------------------------- Cartesian Forces: Max 0.164766077 RMS 0.061346672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160478392 RMS 0.039734049 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00938 0.02543 0.03362 0.04277 0.04969 Eigenvalues --- 0.08552 0.11505 0.12410 0.14527 0.16000 Eigenvalues --- 0.18464 0.18993 0.20904 0.21155 0.33969 Eigenvalues --- 0.33969 0.37440 0.37440 0.42793 0.51393 Eigenvalues --- 0.81700 RFO step: Lambda=-1.44828550D-01 EMin= 9.38450910D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.08472308 RMS(Int)= 0.00571580 Iteration 2 RMS(Cart)= 0.00557060 RMS(Int)= 0.00268801 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00268799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07383 -0.00756 0.00000 -0.00994 -0.00994 2.06389 R2 3.18657 -0.02971 0.00000 -0.07290 -0.07169 3.11487 R3 3.16587 -0.02603 0.00000 -0.05890 -0.05765 3.10821 R4 2.07383 -0.01047 0.00000 -0.01376 -0.01376 2.06007 R5 2.54245 0.03052 0.00000 0.03686 0.03619 2.57863 R6 2.01887 0.01342 0.00000 0.01646 0.01646 2.03534 R7 2.34400 0.16048 0.00000 0.10415 0.10338 2.44738 R8 2.01887 0.01165 0.00000 0.01429 0.01429 2.03317 R9 2.65126 -0.00729 0.00000 -0.00612 -0.00764 2.64361 A1 2.03332 -0.00857 0.00000 -0.00755 -0.00891 2.02441 A2 2.45238 -0.05603 0.00000 -0.12482 -0.12673 2.32565 A3 2.03306 -0.00598 0.00000 -0.01213 -0.00985 2.02322 A4 1.61628 0.05082 0.00000 0.07883 0.07850 1.69478 A5 1.74085 0.00514 0.00000 0.00975 0.00638 1.74723 A6 1.41502 0.03544 0.00000 0.10524 0.10843 1.52344 A7 2.38593 -0.02156 0.00000 -0.04934 -0.05027 2.33566 A8 1.78560 0.04872 0.00000 0.12905 0.12409 1.90969 A9 2.02618 -0.01229 0.00000 -0.03165 -0.03202 1.99417 A10 2.38593 0.00278 0.00000 -0.00616 -0.00397 2.38196 A11 1.93043 -0.02086 0.00000 -0.01967 -0.02730 1.90313 A12 1.96682 0.01807 0.00000 0.02580 0.02763 1.99446 A13 1.66222 0.04755 0.00000 0.08216 0.07797 1.74019 A14 1.93614 -0.06649 0.00000 -0.07688 -0.07900 1.85714 D1 2.23765 -0.02131 0.00000 -0.05423 -0.05198 2.18567 D2 -0.42167 0.01458 0.00000 0.05353 0.05936 -0.36231 D3 -1.84213 -0.02996 0.00000 -0.06661 -0.06473 -1.90687 D4 -2.50822 0.01073 0.00000 0.07447 0.07336 -2.43486 D5 -0.07775 0.00656 0.00000 0.02439 0.02259 -0.05516 D6 1.65814 0.00477 0.00000 0.02441 0.02952 1.68766 D7 -0.52567 -0.01733 0.00000 -0.04862 -0.04772 -0.57339 D8 2.61627 0.01994 0.00000 0.05278 0.05293 2.66920 D9 2.13804 0.02538 0.00000 0.08680 0.08814 2.22618 D10 -1.00321 0.06264 0.00000 0.18819 0.18879 -0.81442 D11 0.57547 -0.02440 0.00000 -0.08616 -0.09057 0.48489 D12 -2.92496 0.00020 0.00000 -0.00192 -0.00038 -2.92534 D13 0.87893 -0.05908 0.00000 -0.18693 -0.18439 0.69454 D14 -2.26241 -0.03138 0.00000 -0.11156 -0.10841 -2.37082 Item Value Threshold Converged? Maximum Force 0.160478 0.000450 NO RMS Force 0.039734 0.000300 NO Maximum Displacement 0.204849 0.001800 NO RMS Displacement 0.083809 0.001200 NO Predicted change in Energy=-7.795356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101924 -0.176434 0.741474 2 6 0 -1.004475 0.652504 0.061838 3 6 0 -1.032825 -0.707892 -0.040746 4 1 0 1.742495 -0.666876 1.477649 5 1 0 -1.724741 1.430033 -0.129768 6 1 0 -1.767412 -1.484351 0.081995 7 8 0 0.265835 -1.175592 -0.268275 8 8 0 -0.037541 1.004929 0.848039 9 1 0 1.610779 0.452159 0.010483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.363463 0.000000 3 C 2.334838 1.364553 0.000000 4 H 1.092162 3.360227 3.163797 0.000000 5 H 3.365981 1.077055 2.248866 4.359190 0.000000 6 H 3.221591 2.269059 1.075905 3.864656 2.922379 7 O 1.648319 2.250466 1.398939 2.342556 3.281899 8 O 1.644796 1.295097 2.171241 2.521878 1.995862 9 H 1.090143 2.623419 2.887384 1.849909 3.478735 6 7 8 9 6 H 0.000000 7 O 2.086173 0.000000 8 O 3.126627 2.468373 0.000000 9 H 3.894530 2.129825 1.929770 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112173 -0.654766 0.094205 2 6 0 1.164932 -0.083464 -0.178493 3 6 0 0.488837 1.041787 0.193944 4 1 0 -1.972015 -0.872619 0.731410 5 1 0 2.197582 -0.293811 -0.400839 6 1 0 0.698612 1.920428 0.778372 7 8 0 -0.839719 0.937877 -0.231700 8 8 0 0.462689 -1.128227 0.125811 9 1 0 -1.157512 -1.052533 -0.919766 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5117419 7.5795385 4.2912982 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 171.7010290005 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.40D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.003306 -0.006811 0.026571 Ang= 3.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -266.986586031 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054973592 0.027167580 -0.104454107 2 6 -0.058670096 -0.052950480 0.007533142 3 6 0.001831511 -0.000192929 -0.042721064 4 1 -0.021870424 0.007354467 0.018592954 5 1 -0.010373426 -0.000079264 0.005738322 6 1 -0.011732260 0.003011418 -0.017875441 7 8 0.030032171 0.018617129 0.078388375 8 8 0.104352015 0.014959766 0.048765364 9 1 0.021404100 -0.017887688 0.006032455 ------------------------------------------------------------------- Cartesian Forces: Max 0.104454107 RMS 0.041269595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074602540 RMS 0.024066828 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.46D-02 DEPred=-7.80D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3679D+00 Trust test= 9.57D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13142841 RMS(Int)= 0.03927141 Iteration 2 RMS(Cart)= 0.03841145 RMS(Int)= 0.01601639 Iteration 3 RMS(Cart)= 0.00153614 RMS(Int)= 0.01593911 Iteration 4 RMS(Cart)= 0.00002034 RMS(Int)= 0.01593910 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.01593910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00360 -0.01989 0.00000 -0.01989 2.04400 R2 3.11487 -0.04637 -0.14339 0.00000 -0.13614 2.97873 R3 3.10821 -0.03951 -0.11531 0.00000 -0.10620 3.00202 R4 2.06007 -0.00437 -0.02752 0.00000 -0.02752 2.03255 R5 2.57863 -0.00981 0.07237 0.00000 0.06507 2.64370 R6 2.03534 0.00586 0.03293 0.00000 0.03293 2.06827 R7 2.44738 0.07460 0.20676 0.00000 0.20266 2.65004 R8 2.03317 0.00380 0.02859 0.00000 0.02859 2.06175 R9 2.64361 -0.00086 -0.01529 0.00000 -0.02243 2.62118 A1 2.02441 -0.00431 -0.01782 0.00000 -0.02251 2.00191 A2 2.32565 -0.04534 -0.25346 0.00000 -0.26147 2.06418 A3 2.02322 -0.00391 -0.01969 0.00000 -0.00709 2.01612 A4 1.69478 0.03183 0.15699 0.00000 0.15123 1.84601 A5 1.74723 0.00464 0.01275 0.00000 -0.00813 1.73910 A6 1.52344 0.03371 0.21685 0.00000 0.22945 1.75289 A7 2.33566 -0.00994 -0.10055 0.00000 -0.10468 2.23098 A8 1.90969 0.01486 0.24818 0.00000 0.21433 2.12402 A9 1.99417 0.00125 -0.06403 0.00000 -0.06773 1.92643 A10 2.38196 -0.00554 -0.00794 0.00000 0.00674 2.38870 A11 1.90313 -0.00531 -0.05461 0.00000 -0.09808 1.80505 A12 1.99446 0.00902 0.05527 0.00000 0.06251 2.05697 A13 1.74019 0.02019 0.15595 0.00000 0.13158 1.87177 A14 1.85714 -0.02764 -0.15799 0.00000 -0.16768 1.68946 D1 2.18567 -0.01566 -0.10395 0.00000 -0.09120 2.09447 D2 -0.36231 0.02099 0.11873 0.00000 0.14965 -0.21266 D3 -1.90687 -0.01962 -0.12946 0.00000 -0.11777 -2.02464 D4 -2.43486 0.01175 0.14673 0.00000 0.14093 -2.29393 D5 -0.05516 -0.00138 0.04518 0.00000 0.03288 -0.02228 D6 1.68766 0.00644 0.05904 0.00000 0.09190 1.77955 D7 -0.57339 -0.00575 -0.09544 0.00000 -0.08845 -0.66183 D8 2.66920 0.01904 0.10586 0.00000 0.10413 2.77332 D9 2.22618 0.01921 0.17628 0.00000 0.18362 2.40980 D10 -0.81442 0.04401 0.37758 0.00000 0.37619 -0.43823 D11 0.48489 -0.01637 -0.18115 0.00000 -0.20399 0.28090 D12 -2.92534 0.00016 -0.00076 0.00000 0.00571 -2.91963 D13 0.69454 -0.03863 -0.36878 0.00000 -0.34457 0.34997 D14 -2.37082 -0.01919 -0.21682 0.00000 -0.19511 -2.56593 Item Value Threshold Converged? Maximum Force 0.074603 0.000450 NO RMS Force 0.024067 0.000300 NO Maximum Displacement 0.370852 0.001800 NO RMS Displacement 0.160806 0.001200 NO Predicted change in Energy=-4.982324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086852 -0.099027 0.671047 2 6 0 -0.986159 0.598478 0.187528 3 6 0 -1.066046 -0.763579 -0.121623 4 1 0 1.610890 -0.492045 1.531782 5 1 0 -1.735882 1.373963 0.001981 6 1 0 -1.834631 -1.537901 -0.114251 7 8 0 0.260743 -1.167545 -0.141638 8 8 0 0.106927 1.132938 0.884715 9 1 0 1.711346 0.283197 -0.116851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240018 0.000000 3 C 2.388499 1.398984 0.000000 4 H 1.081639 3.121046 3.158079 0.000000 5 H 3.253487 1.094481 2.243445 4.125914 0.000000 6 H 3.349943 2.318424 1.091032 3.959148 2.915855 7 O 1.576275 2.186768 1.387068 2.253782 3.235181 8 O 1.588598 1.402340 2.446500 2.306767 2.057489 9 H 1.075580 2.732871 2.968109 1.824578 3.617634 6 7 8 9 6 H 0.000000 7 O 2.128028 0.000000 8 O 3.449778 2.523744 0.000000 9 H 3.986271 2.051711 2.073488 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800107 0.925523 0.049997 2 6 0 0.113003 -1.114657 -0.096901 3 6 0 1.242927 -0.311152 0.089670 4 1 0 -1.184675 1.568035 0.830528 5 1 0 0.080574 -2.183148 -0.331769 6 1 0 2.228873 -0.417118 0.544678 7 8 0 0.765141 0.972342 -0.130149 8 8 0 -1.184576 -0.615419 0.086417 9 1 0 -1.104228 1.178561 -0.950181 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8062273 7.2099221 4.1337531 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.1188765104 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.50D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760587 -0.008528 -0.009132 0.649116 Ang= -80.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.046714011 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050927632 0.015635980 -0.057871144 2 6 -0.054272387 -0.009740164 0.005733987 3 6 0.039986469 0.074804660 0.019266467 4 1 -0.009361268 0.000474254 0.011142818 5 1 -0.001767772 -0.008515808 0.009262119 6 1 0.001121271 0.011757957 -0.012265089 7 8 0.036381640 -0.002602431 0.051787480 8 8 0.022050026 -0.080777978 -0.028801216 9 1 0.016789653 -0.001036469 0.001744578 ------------------------------------------------------------------- Cartesian Forces: Max 0.080777978 RMS 0.033126472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059206938 RMS 0.021848612 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.02655 0.03105 0.03488 0.06461 Eigenvalues --- 0.09801 0.10611 0.11896 0.15242 0.15963 Eigenvalues --- 0.17105 0.19315 0.22866 0.27888 0.33967 Eigenvalues --- 0.34120 0.37427 0.37549 0.43836 0.54809 Eigenvalues --- 0.65681 RFO step: Lambda=-6.72935112D-02 EMin= 6.73450897D-03 Quartic linear search produced a step of 0.10849. Iteration 1 RMS(Cart)= 0.09506975 RMS(Int)= 0.01181050 Iteration 2 RMS(Cart)= 0.00995600 RMS(Int)= 0.00462632 Iteration 3 RMS(Cart)= 0.00008776 RMS(Int)= 0.00462575 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00462575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04400 0.00416 -0.00216 0.00945 0.00729 2.05129 R2 2.97873 -0.05723 -0.01477 -0.20794 -0.22204 2.75669 R3 3.00202 -0.04298 -0.01152 -0.15606 -0.16479 2.83723 R4 2.03255 0.00810 -0.00299 0.01858 0.01560 2.04815 R5 2.64370 -0.05921 0.00706 -0.09642 -0.09188 2.55182 R6 2.06827 -0.00639 0.00357 -0.01346 -0.00988 2.05839 R7 2.65004 -0.02329 0.02199 -0.02562 -0.00269 2.64734 R8 2.06175 -0.00922 0.00310 -0.01967 -0.01657 2.04518 R9 2.62118 0.01582 -0.00243 0.03083 0.02619 2.64736 A1 2.00191 -0.00185 -0.00244 -0.04466 -0.05073 1.95118 A2 2.06418 -0.01793 -0.02837 -0.11988 -0.14843 1.91574 A3 2.01612 -0.00183 -0.00077 -0.00153 0.00155 2.01767 A4 1.84601 -0.00187 0.01641 0.02183 0.03093 1.87695 A5 1.73910 0.01091 -0.00088 0.07876 0.07004 1.80914 A6 1.75289 0.01892 0.02489 0.11251 0.13278 1.88567 A7 2.23098 0.01715 -0.01136 0.05734 0.04651 2.27749 A8 2.12402 -0.04031 0.02325 -0.13842 -0.12421 1.99981 A9 1.92643 0.02349 -0.00735 0.08540 0.07871 2.00514 A10 2.38870 -0.02059 0.00073 -0.07990 -0.07851 2.31019 A11 1.80505 0.03293 -0.01064 0.10601 0.08537 1.89042 A12 2.05697 -0.01370 0.00678 -0.04266 -0.03193 2.02504 A13 1.87177 -0.01723 0.01428 -0.01726 -0.01079 1.86098 A14 1.68946 0.03308 -0.01819 0.10720 0.08849 1.77796 D1 2.09447 -0.00713 -0.00989 -0.03680 -0.04618 2.04829 D2 -0.21266 0.02037 0.01624 0.14268 0.15691 -0.05575 D3 -2.02464 -0.00300 -0.01278 -0.00895 -0.02551 -2.05014 D4 -2.29393 0.01169 0.01529 0.10621 0.11573 -2.17820 D5 -0.02228 -0.00742 0.00357 -0.03454 -0.02967 -0.05195 D6 1.77955 0.01008 0.00997 0.09283 0.11117 1.89072 D7 -0.66183 0.00631 -0.00960 0.04596 0.03539 -0.62644 D8 2.77332 0.01146 0.01130 0.11527 0.12531 2.89863 D9 2.40980 0.01365 0.01992 0.13481 0.14947 2.55927 D10 -0.43823 0.01879 0.04081 0.20412 0.23938 -0.19885 D11 0.28090 -0.00720 -0.02213 -0.10504 -0.12741 0.15349 D12 -2.91963 -0.00075 0.00062 -0.02948 -0.03149 -2.95112 D13 0.34997 -0.01104 -0.03738 -0.15399 -0.20188 0.14809 D14 -2.56593 -0.00375 -0.02117 -0.08695 -0.11486 -2.68079 Item Value Threshold Converged? Maximum Force 0.059207 0.000450 NO RMS Force 0.021849 0.000300 NO Maximum Displacement 0.231281 0.001800 NO RMS Displacement 0.099826 0.001200 NO Predicted change in Energy=-4.487297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072091 -0.099911 0.597624 2 6 0 -1.040001 0.594507 0.225013 3 6 0 -1.014467 -0.706384 -0.136258 4 1 0 1.488502 -0.420793 1.547332 5 1 0 -1.815740 1.348610 0.098420 6 1 0 -1.780060 -1.470861 -0.163477 7 8 0 0.306907 -1.162711 -0.045017 8 8 0 0.142211 1.058383 0.816412 9 1 0 1.794597 0.187640 -0.157358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.254327 0.000000 3 C 2.293495 1.350365 0.000000 4 H 1.085499 3.028644 3.029998 0.000000 5 H 3.269095 1.089251 2.218132 4.018475 0.000000 6 H 3.254772 2.228083 1.082265 3.835754 2.831833 7 O 1.458780 2.230447 1.400925 2.117117 3.291343 8 O 1.501397 1.400914 2.315144 2.129484 2.105544 9 H 1.083835 2.889065 2.947977 1.835715 3.801027 6 7 8 9 6 H 0.000000 7 O 2.112918 0.000000 8 O 3.324513 2.387980 0.000000 9 H 3.940664 2.012285 2.106372 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164322 0.179753 0.011991 2 6 0 0.869059 -0.791243 -0.055247 3 6 0 1.101175 0.536957 0.018869 4 1 0 -1.791916 0.304470 0.888848 5 1 0 1.553910 -1.620332 -0.228616 6 1 0 1.927928 1.111781 0.415547 7 8 0 -0.128134 1.203863 -0.062522 8 8 0 -0.478564 -1.154866 0.064137 9 1 0 -1.671816 0.259305 -0.942377 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7593348 8.0947311 4.3573559 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 174.4709188326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.93D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935727 -0.004814 -0.003399 -0.352676 Ang= -41.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.094347662 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032042540 0.009534627 -0.021575430 2 6 -0.011246646 -0.000140430 0.005029303 3 6 0.019773950 0.021963112 0.015352918 4 1 0.001874864 -0.000028368 0.004374863 5 1 0.001363417 -0.006296398 0.007606015 6 1 -0.000610941 0.004690592 -0.013603403 7 8 0.000294880 0.000667927 0.022858508 8 8 0.008582441 -0.035529541 -0.024102492 9 1 0.012010573 0.005138480 0.004059716 ------------------------------------------------------------------- Cartesian Forces: Max 0.035529541 RMS 0.014657309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026171486 RMS 0.008940766 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.76D-02 DEPred=-4.49D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 8.4853D-01 1.9030D+00 Trust test= 1.06D+00 RLast= 6.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00623 0.02576 0.03102 0.03532 0.07405 Eigenvalues --- 0.09403 0.11274 0.11916 0.14969 0.15984 Eigenvalues --- 0.16340 0.19381 0.23283 0.26628 0.33898 Eigenvalues --- 0.33972 0.37271 0.37514 0.44127 0.50581 Eigenvalues --- 0.65647 RFO step: Lambda=-8.82748858D-03 EMin= 6.23009318D-03 Quartic linear search produced a step of 0.47495. Iteration 1 RMS(Cart)= 0.06581731 RMS(Int)= 0.01331468 Iteration 2 RMS(Cart)= 0.01069868 RMS(Int)= 0.00366089 Iteration 3 RMS(Cart)= 0.00017890 RMS(Int)= 0.00365554 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00365554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 0.00456 0.00346 0.01464 0.01811 2.06940 R2 2.75669 -0.01687 -0.10546 0.01841 -0.08665 2.67004 R3 2.83723 -0.02617 -0.07827 -0.08541 -0.16206 2.67517 R4 2.04815 0.00654 0.00741 0.01828 0.02569 2.07384 R5 2.55182 -0.01976 -0.04364 -0.01133 -0.05630 2.49552 R6 2.05839 -0.00621 -0.00469 -0.01782 -0.02251 2.03587 R7 2.64734 -0.01574 -0.00128 -0.02489 -0.02552 2.62182 R8 2.04518 -0.00254 -0.00787 -0.00043 -0.00830 2.03689 R9 2.64736 -0.00224 0.01244 -0.02116 -0.01013 2.63723 A1 1.95118 0.00032 -0.02409 0.02086 -0.00412 1.94706 A2 1.91574 -0.00411 -0.07050 0.03143 -0.03860 1.87715 A3 2.01767 -0.00534 0.00073 -0.06760 -0.06642 1.95125 A4 1.87695 -0.00286 0.01469 -0.00561 0.00443 1.88137 A5 1.80914 0.01016 0.03326 0.07577 0.10458 1.91371 A6 1.88567 0.00260 0.06306 -0.05282 0.00510 1.89077 A7 2.27749 0.00616 0.02209 0.01134 0.03265 2.31014 A8 1.99981 -0.01257 -0.05899 -0.00631 -0.07112 1.92870 A9 2.00514 0.00628 0.03738 -0.00697 0.03028 2.03543 A10 2.31019 -0.00422 -0.03729 0.03913 0.00023 2.31042 A11 1.89042 0.00801 0.04055 -0.00267 0.03009 1.92051 A12 2.02504 -0.00332 -0.01517 0.01573 0.00154 2.02658 A13 1.86098 -0.00510 -0.00512 -0.00388 -0.01452 1.84646 A14 1.77796 0.01403 0.04203 0.02780 0.06889 1.84685 D1 2.04829 -0.00082 -0.02193 0.03290 0.01026 2.05855 D2 -0.05575 0.00593 0.07453 -0.01482 0.05719 0.00144 D3 -2.05014 -0.00045 -0.01212 0.01236 -0.00325 -2.05340 D4 -2.17820 0.00238 0.05496 -0.00082 0.05268 -2.12552 D5 -0.05195 -0.00146 -0.01409 0.03981 0.02809 -0.02386 D6 1.89072 0.01009 0.05280 0.09970 0.15501 2.04573 D7 -0.62644 0.00626 0.01681 0.16173 0.17723 -0.44922 D8 2.89863 0.00478 0.05952 -0.00649 0.05136 2.94999 D9 2.55927 0.01016 0.07099 0.21964 0.28493 2.84419 D10 -0.19885 0.00869 0.11370 0.05142 0.15906 -0.03978 D11 0.15349 -0.00432 -0.06051 -0.05529 -0.11420 0.03929 D12 -2.95112 -0.00113 -0.01496 -0.00723 -0.02585 -2.97698 D13 0.14809 -0.00737 -0.09588 -0.01941 -0.12487 0.02322 D14 -2.68079 -0.00783 -0.05455 -0.16327 -0.22642 -2.90720 Item Value Threshold Converged? Maximum Force 0.026171 0.000450 NO RMS Force 0.008941 0.000300 NO Maximum Displacement 0.204095 0.001800 NO RMS Displacement 0.072028 0.001200 NO Predicted change in Energy=-1.480704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049564 -0.104539 0.561720 2 6 0 -1.060507 0.574654 0.268649 3 6 0 -1.008330 -0.692633 -0.099010 4 1 0 1.464093 -0.344876 1.546404 5 1 0 -1.822209 1.329564 0.165806 6 1 0 -1.774240 -1.431178 -0.271480 7 8 0 0.292610 -1.177961 0.041007 8 8 0 0.179370 1.000362 0.722932 9 1 0 1.833689 0.175087 -0.153338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235977 0.000000 3 C 2.239943 1.320572 0.000000 4 H 1.095080 2.975198 2.990184 0.000000 5 H 3.234266 1.077337 2.195861 3.938221 0.000000 6 H 3.229251 2.196478 1.077875 3.869310 2.795571 7 O 1.412925 2.225849 1.395562 2.081496 3.282638 8 O 1.415638 1.387407 2.225411 2.034277 2.103588 9 H 1.097429 2.951965 2.972030 1.815513 3.847110 6 7 8 9 6 H 0.000000 7 O 2.105620 0.000000 8 O 3.273811 2.285374 0.000000 9 H 3.951101 2.059959 2.045898 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147001 0.020777 -0.000171 2 6 0 0.977949 -0.675023 -0.006882 3 6 0 1.004107 0.645289 -0.008205 4 1 0 -1.772944 0.006946 0.898274 5 1 0 1.746568 -1.416448 -0.148894 6 1 0 1.785979 1.356653 0.202632 7 8 0 -0.297169 1.149314 -0.023521 8 8 0 -0.330390 -1.135178 0.030592 9 1 0 -1.749465 -0.006496 -0.917037 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8966985 8.7377700 4.5466635 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.2071158569 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.38D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997848 0.000638 -0.002848 -0.065511 Ang= 7.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106598543 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004431764 0.005968813 -0.000712829 2 6 0.002280913 0.011580152 0.000058446 3 6 0.003820036 -0.013247117 0.004418075 4 1 0.004053406 -0.004535106 0.000525182 5 1 -0.002508896 -0.000547623 0.005578874 6 1 0.000090154 0.001273320 -0.008251347 7 8 -0.007296835 -0.010539692 0.001991192 8 8 -0.009114295 0.012823673 -0.004272835 9 1 0.004243753 -0.002776419 0.000665244 ------------------------------------------------------------------- Cartesian Forces: Max 0.013247117 RMS 0.006114989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013439613 RMS 0.004181717 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-02 DEPred=-1.48D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 1.4270D+00 1.7001D+00 Trust test= 8.27D-01 RLast= 5.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.02243 0.03127 0.03319 0.07653 Eigenvalues --- 0.09223 0.11940 0.12135 0.15577 0.15904 Eigenvalues --- 0.18470 0.21037 0.23718 0.27663 0.33676 Eigenvalues --- 0.33991 0.37356 0.37514 0.43935 0.54258 Eigenvalues --- 0.65261 RFO step: Lambda=-5.30572819D-03 EMin= 6.09475976D-03 Quartic linear search produced a step of 0.02930. Iteration 1 RMS(Cart)= 0.04799333 RMS(Int)= 0.00214520 Iteration 2 RMS(Cart)= 0.00221830 RMS(Int)= 0.00052591 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00052590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06940 0.00300 0.00053 0.01111 0.01164 2.08105 R2 2.67004 0.00929 -0.00254 0.04201 0.03956 2.70960 R3 2.67517 0.01344 -0.00475 0.05465 0.05000 2.72516 R4 2.07384 0.00189 0.00075 0.00893 0.00968 2.08352 R5 2.49552 0.01328 -0.00165 0.01867 0.01689 2.51241 R6 2.03587 0.00086 -0.00066 -0.00112 -0.00178 2.03409 R7 2.62182 -0.00112 -0.00075 -0.01194 -0.01274 2.60908 R8 2.03689 0.00038 -0.00024 -0.00108 -0.00132 2.03557 R9 2.63723 -0.00221 -0.00030 -0.00366 -0.00398 2.63325 A1 1.94706 -0.00305 -0.00012 -0.02825 -0.02824 1.91882 A2 1.87715 0.00404 -0.00113 0.04573 0.04479 1.92194 A3 1.95125 -0.00318 -0.00195 -0.03443 -0.03704 1.91421 A4 1.88137 -0.00003 0.00013 -0.01076 -0.01102 1.87035 A5 1.91371 -0.00134 0.00306 0.00400 0.00690 1.92062 A6 1.89077 0.00402 0.00015 0.02697 0.02676 1.91753 A7 2.31014 0.00009 0.00096 0.00646 0.00782 2.31795 A8 1.92870 0.00100 -0.00208 -0.00411 -0.00699 1.92171 A9 2.03543 -0.00106 0.00089 -0.00249 -0.00135 2.03407 A10 2.31042 -0.00003 0.00001 0.00139 0.00073 2.31115 A11 1.92051 0.00157 0.00088 0.02537 0.02442 1.94494 A12 2.02658 -0.00110 0.00005 -0.01027 -0.01097 2.01561 A13 1.84646 -0.00057 -0.00043 -0.01233 -0.01350 1.83296 A14 1.84685 -0.00187 0.00202 0.00488 0.00611 1.85296 D1 2.05855 0.00421 0.00030 0.07638 0.07618 2.13472 D2 0.00144 0.00105 0.00168 0.04347 0.04465 0.04609 D3 -2.05340 -0.00299 -0.00010 0.01517 0.01514 -2.03826 D4 -2.12552 0.00178 0.00154 0.01811 0.02007 -2.10545 D5 -0.02386 0.00039 0.00082 0.00409 0.00504 -0.01881 D6 2.04573 0.00097 0.00454 0.01762 0.02178 2.06751 D7 -0.44922 0.00477 0.00519 0.16334 0.16865 -0.28057 D8 2.94999 0.00270 0.00150 0.08272 0.08474 3.03473 D9 2.84419 0.00462 0.00835 0.16491 0.17346 3.01765 D10 -0.03978 0.00256 0.00466 0.08429 0.08954 0.04976 D11 0.03929 -0.00194 -0.00335 -0.05462 -0.05712 -0.01783 D12 -2.97698 -0.00213 -0.00076 -0.05423 -0.05418 -3.03116 D13 0.02322 -0.00233 -0.00366 -0.07869 -0.08265 -0.05943 D14 -2.90720 -0.00412 -0.00663 -0.14564 -0.15200 -3.05921 Item Value Threshold Converged? Maximum Force 0.013440 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.159473 0.001800 NO RMS Displacement 0.047881 0.001200 NO Predicted change in Energy=-3.039684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056408 -0.095981 0.564421 2 6 0 -1.077715 0.582761 0.282510 3 6 0 -1.006736 -0.693388 -0.083562 4 1 0 1.504444 -0.329588 1.542902 5 1 0 -1.854788 1.323626 0.205717 6 1 0 -1.759519 -1.414135 -0.355869 7 8 0 0.274420 -1.207307 0.106812 8 8 0 0.164971 1.031319 0.683467 9 1 0 1.852555 0.131172 -0.163706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257132 0.000000 3 C 2.243511 1.329512 0.000000 4 H 1.101242 3.014716 3.013928 0.000000 5 H 3.258683 1.076393 2.207084 3.975629 0.000000 6 H 3.242516 2.204536 1.077177 3.928744 2.796389 7 O 1.433861 2.250218 1.393455 2.084636 3.308917 8 O 1.442094 1.380666 2.221676 2.094011 2.095976 9 H 1.102551 2.998253 2.976889 1.801663 3.911881 6 7 8 9 6 H 0.000000 7 O 2.096130 0.000000 8 O 3.280872 2.314293 0.000000 9 H 3.933444 2.086916 2.091866 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155050 -0.099594 -0.009195 2 6 0 1.050336 -0.579471 0.015956 3 6 0 0.923998 0.743429 -0.023726 4 1 0 -1.808121 -0.156795 0.875656 5 1 0 1.898233 -1.236341 -0.074688 6 1 0 1.638765 1.544548 0.063597 7 8 0 -0.414870 1.128330 0.007894 8 8 0 -0.195048 -1.175495 0.012446 9 1 0 -1.765240 -0.160277 -0.925494 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8667401 8.5380051 4.4775166 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0286529058 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.33D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998642 -0.000241 0.000359 -0.052090 Ang= -5.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109144821 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004697903 0.001783586 -0.000909624 2 6 0.005564624 -0.004090104 -0.007673527 3 6 -0.001906598 -0.006688045 0.005876092 4 1 -0.002267922 0.000823673 -0.000939581 5 1 -0.002329152 -0.000164092 0.002858015 6 1 -0.000806010 0.000637370 -0.003722334 7 8 -0.001426895 0.005903732 0.000984061 8 8 0.010368452 0.001469203 0.003140459 9 1 -0.002498594 0.000324678 0.000386440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368452 RMS 0.003918938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007738631 RMS 0.002601349 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.55D-03 DEPred=-3.04D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 2.4000D+00 1.0803D+00 Trust test= 8.38D-01 RLast= 3.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.01718 0.03024 0.03786 0.07614 Eigenvalues --- 0.09296 0.11782 0.12154 0.15835 0.15898 Eigenvalues --- 0.18980 0.23320 0.25932 0.28911 0.33960 Eigenvalues --- 0.34482 0.37284 0.37524 0.44609 0.53420 Eigenvalues --- 0.65849 RFO step: Lambda=-1.55641856D-03 EMin= 6.19869127D-03 Quartic linear search produced a step of -0.03751. Iteration 1 RMS(Cart)= 0.02030331 RMS(Int)= 0.00076831 Iteration 2 RMS(Cart)= 0.00063471 RMS(Int)= 0.00043957 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00043957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08105 -0.00193 -0.00044 -0.00212 -0.00255 2.07849 R2 2.70960 -0.00177 -0.00148 -0.00615 -0.00782 2.70178 R3 2.72516 -0.00774 -0.00188 -0.02336 -0.02550 2.69967 R4 2.08352 -0.00199 -0.00036 -0.00295 -0.00332 2.08020 R5 2.51241 -0.00002 -0.00063 0.00548 0.00512 2.51754 R6 2.03409 0.00136 0.00007 0.00414 0.00420 2.03829 R7 2.60908 0.00467 0.00048 0.01094 0.01146 2.62054 R8 2.03557 0.00108 0.00005 0.00272 0.00277 2.03834 R9 2.63325 -0.00463 0.00015 -0.01119 -0.01089 2.62236 A1 1.91882 -0.00095 0.00106 -0.01379 -0.01264 1.90617 A2 1.92194 -0.00193 -0.00168 -0.00674 -0.00841 1.91353 A3 1.91421 0.00160 0.00139 -0.00079 0.00060 1.91481 A4 1.87035 0.00380 0.00041 0.01745 0.01772 1.88807 A5 1.92062 -0.00073 -0.00026 -0.00207 -0.00242 1.91819 A6 1.91753 -0.00179 -0.00100 0.00622 0.00527 1.92280 A7 2.31795 -0.00221 -0.00029 -0.00409 -0.00546 2.31249 A8 1.92171 0.00407 0.00026 0.01494 0.01504 1.93675 A9 2.03407 -0.00159 0.00005 -0.00155 -0.00256 2.03152 A10 2.31115 0.00183 -0.00003 0.01082 0.00937 2.32051 A11 1.94494 -0.00462 -0.00092 -0.01490 -0.01619 1.92875 A12 2.01561 0.00304 0.00041 0.01691 0.01590 2.03152 A13 1.83296 0.00206 0.00051 0.00211 0.00302 1.83598 A14 1.85296 -0.00528 -0.00023 -0.01963 -0.01969 1.83327 D1 2.13472 -0.00061 -0.00286 0.00758 0.00475 2.13947 D2 0.04609 -0.00001 -0.00167 0.01308 0.01161 0.05770 D3 -2.03826 0.00029 -0.00057 -0.00358 -0.00404 -2.04230 D4 -2.10545 -0.00036 -0.00075 -0.00985 -0.01051 -2.11596 D5 -0.01881 -0.00033 -0.00019 -0.01984 -0.02002 -0.03884 D6 2.06751 0.00004 -0.00082 -0.00855 -0.00924 2.05828 D7 -0.28057 0.00329 -0.00633 0.16169 0.15538 -0.12518 D8 3.03473 0.00126 -0.00318 0.06434 0.06101 3.09574 D9 3.01765 0.00110 -0.00651 0.08477 0.07826 3.09591 D10 0.04976 -0.00093 -0.00336 -0.01258 -0.01611 0.03365 D11 -0.01783 0.00071 0.00214 0.01981 0.02200 0.00417 D12 -3.03116 -0.00092 0.00203 -0.04263 -0.04085 -3.07200 D13 -0.05943 0.00076 0.00310 0.00003 0.00319 -0.05625 D14 -3.05921 -0.00092 0.00570 -0.07944 -0.07383 -3.13304 Item Value Threshold Converged? Maximum Force 0.007739 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.068373 0.001800 NO RMS Displacement 0.020267 0.001200 NO Predicted change in Energy=-8.273068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048365 -0.088598 0.561367 2 6 0 -1.063399 0.581772 0.273192 3 6 0 -1.009406 -0.705050 -0.067379 4 1 0 1.496682 -0.314959 1.539903 5 1 0 -1.853323 1.314862 0.228315 6 1 0 -1.757108 -1.411447 -0.392051 7 8 0 0.268985 -1.207192 0.130766 8 8 0 0.180507 1.039922 0.680398 9 1 0 1.842736 0.119169 -0.171819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234276 0.000000 3 C 2.238249 1.332222 0.000000 4 H 1.099891 2.993776 3.002666 0.000000 5 H 3.240435 1.078617 2.208999 3.949571 0.000000 6 H 3.244937 2.212849 1.078641 3.939781 2.797654 7 O 1.429722 2.235157 1.387693 2.070987 3.297646 8 O 1.428602 1.386730 2.240534 2.075276 2.101532 9 H 1.100796 2.976181 2.970683 1.799503 3.905207 6 7 8 9 6 H 0.000000 7 O 2.102406 0.000000 8 O 3.303590 2.315048 0.000000 9 H 3.917928 2.080260 2.082562 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147389 0.015177 -0.015143 2 6 0 0.976170 -0.679057 0.007746 3 6 0 0.998124 0.652775 -0.015832 4 1 0 -1.802703 0.028274 0.868120 5 1 0 1.756974 -1.421644 -0.040480 6 1 0 1.798659 1.375258 0.009223 7 8 0 -0.292784 1.160946 0.015955 8 8 0 -0.326734 -1.153851 0.013213 9 1 0 -1.758207 0.027981 -0.930833 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9178929 8.5510708 4.4932077 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3440976756 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998647 -0.000255 0.000123 0.052003 Ang= -5.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110002896 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004229323 -0.001965215 0.003229533 2 6 -0.001077757 -0.001459290 -0.005350906 3 6 -0.000048324 0.002614900 0.004653471 4 1 -0.000354278 0.000499986 -0.000486713 5 1 -0.000490443 -0.000697319 0.001361675 6 1 -0.000008501 0.001013307 -0.001015793 7 8 -0.000352264 0.000450981 -0.001293219 8 8 -0.000565930 -0.001084070 -0.000413126 9 1 -0.001331826 0.000626720 -0.000684921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005350906 RMS 0.001964038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915476 RMS 0.001045533 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.58D-04 DEPred=-8.27D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4000D+00 6.3996D-01 Trust test= 1.04D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.01246 0.02947 0.03753 0.07933 Eigenvalues --- 0.09314 0.12054 0.12406 0.15956 0.16004 Eigenvalues --- 0.19038 0.23963 0.25907 0.32073 0.33992 Eigenvalues --- 0.34662 0.37393 0.37607 0.45868 0.56299 Eigenvalues --- 0.66024 RFO step: Lambda=-3.29979953D-04 EMin= 6.03646767D-03 Quartic linear search produced a step of 0.09962. Iteration 1 RMS(Cart)= 0.01215577 RMS(Int)= 0.00034298 Iteration 2 RMS(Cart)= 0.00024455 RMS(Int)= 0.00023679 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07849 -0.00068 -0.00025 -0.00179 -0.00205 2.07644 R2 2.70178 0.00021 -0.00078 0.00490 0.00402 2.70580 R3 2.69967 0.00076 -0.00254 0.00564 0.00297 2.70264 R4 2.08020 -0.00039 -0.00033 -0.00114 -0.00147 2.07874 R5 2.51754 -0.00392 0.00051 -0.00662 -0.00597 2.51157 R6 2.03829 -0.00017 0.00042 -0.00020 0.00022 2.03851 R7 2.62054 0.00064 0.00114 -0.00015 0.00102 2.62156 R8 2.03834 -0.00035 0.00028 -0.00068 -0.00040 2.03793 R9 2.62236 0.00079 -0.00108 -0.00026 -0.00128 2.62108 A1 1.90617 0.00111 -0.00126 0.00793 0.00671 1.91289 A2 1.91353 0.00069 -0.00084 0.00548 0.00468 1.91820 A3 1.91481 0.00074 0.00006 0.00800 0.00806 1.92287 A4 1.88807 -0.00217 0.00177 -0.00840 -0.00675 1.88132 A5 1.91819 0.00036 -0.00024 -0.00363 -0.00395 1.91424 A6 1.92280 -0.00074 0.00052 -0.00943 -0.00895 1.91385 A7 2.31249 0.00018 -0.00054 0.00035 -0.00078 2.31171 A8 1.93675 -0.00087 0.00150 -0.00213 -0.00075 1.93600 A9 2.03152 0.00076 -0.00025 0.00451 0.00367 2.03519 A10 2.32051 -0.00123 0.00093 -0.00501 -0.00482 2.31569 A11 1.92875 0.00119 -0.00161 0.00320 0.00137 1.93012 A12 2.03152 0.00011 0.00158 0.00487 0.00571 2.03723 A13 1.83598 0.00041 0.00030 0.00243 0.00291 1.83889 A14 1.83327 0.00149 -0.00196 0.00509 0.00322 1.83649 D1 2.13947 -0.00057 0.00047 0.00677 0.00722 2.14670 D2 0.05770 -0.00076 0.00116 0.00055 0.00172 0.05942 D3 -2.04230 0.00126 -0.00040 0.01932 0.01891 -2.02339 D4 -2.11596 -0.00022 -0.00105 -0.01625 -0.01727 -2.13324 D5 -0.03884 0.00023 -0.00199 -0.00850 -0.01049 -0.04933 D6 2.05828 -0.00111 -0.00092 -0.02369 -0.02455 2.03373 D7 -0.12518 0.00151 0.01548 0.08119 0.09658 -0.02860 D8 3.09574 0.00034 0.00608 0.03064 0.03672 3.13245 D9 3.09591 0.00032 0.00780 0.03646 0.04413 3.14004 D10 0.03365 -0.00086 -0.00161 -0.01410 -0.01574 0.01791 D11 0.00417 0.00039 0.00219 0.01394 0.01619 0.02036 D12 -3.07200 -0.00058 -0.00407 -0.02272 -0.02691 -3.09892 D13 -0.05625 0.00089 0.00032 0.00779 0.00814 -0.04811 D14 -3.13304 0.00001 -0.00736 -0.03301 -0.04064 3.10950 Item Value Threshold Converged? Maximum Force 0.003915 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.038632 0.001800 NO RMS Displacement 0.012158 0.001200 NO Predicted change in Energy=-1.745075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052081 -0.090819 0.567217 2 6 0 -1.061209 0.582377 0.262817 3 6 0 -1.011315 -0.706767 -0.056611 4 1 0 1.508933 -0.308305 1.542595 5 1 0 -1.858081 1.308958 0.235514 6 1 0 -1.755801 -1.401097 -0.412494 7 8 0 0.265300 -1.210162 0.145044 8 8 0 0.181382 1.038318 0.678277 9 1 0 1.832749 0.115976 -0.179667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238716 0.000000 3 C 2.241910 1.329065 0.000000 4 H 1.098807 3.006124 3.011293 0.000000 5 H 3.246298 1.078735 2.205786 3.957371 0.000000 6 H 3.249749 2.207412 1.078428 3.959174 2.788327 7 O 1.431847 2.233090 1.387017 2.076805 3.295891 8 O 1.430175 1.387271 2.237835 2.079142 2.104446 9 H 1.100019 2.964510 2.963233 1.803069 3.901001 6 7 8 9 6 H 0.000000 7 O 2.105268 0.000000 8 O 3.300485 2.312367 0.000000 9 H 3.903001 2.078696 2.076968 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151582 0.015547 -0.016597 2 6 0 0.977037 -0.677639 0.001425 3 6 0 0.998310 0.651213 -0.009306 4 1 0 -1.817101 0.026941 0.857663 5 1 0 1.760755 -1.418583 -0.019945 6 1 0 1.802713 1.369428 -0.019682 7 8 0 -0.291739 1.159908 0.019344 8 8 0 -0.326474 -1.152193 0.014747 9 1 0 -1.743243 0.025761 -0.943892 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8926286 8.5750742 4.4938658 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3449463685 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000733 0.000067 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110201877 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119740 -0.000877955 -0.000177035 2 6 -0.000894796 0.000723605 -0.002254333 3 6 0.000393670 0.000991966 0.001370465 4 1 -0.000494805 0.000224157 -0.000212197 5 1 0.000150608 -0.000262287 0.000487058 6 1 0.000075520 0.000113199 0.000173750 7 8 0.001043815 -0.000511586 -0.000187934 8 8 -0.000287350 -0.000485981 0.001017803 9 1 -0.000106403 0.000084882 -0.000217577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254333 RMS 0.000714002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936638 RMS 0.000404494 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.99D-04 DEPred=-1.75D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.4000D+00 3.9611D-01 Trust test= 1.14D+00 RLast= 1.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.01124 0.02886 0.03598 0.08196 Eigenvalues --- 0.09219 0.11999 0.12256 0.15970 0.16114 Eigenvalues --- 0.19148 0.24973 0.26368 0.31970 0.34012 Eigenvalues --- 0.34701 0.37434 0.37611 0.46709 0.55589 Eigenvalues --- 0.65948 RFO step: Lambda=-5.86194961D-05 EMin= 5.85280634D-03 Quartic linear search produced a step of 0.18295. Iteration 1 RMS(Cart)= 0.00428233 RMS(Int)= 0.00009334 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00008456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07644 -0.00044 -0.00037 -0.00147 -0.00185 2.07460 R2 2.70580 -0.00072 0.00073 -0.00361 -0.00291 2.70288 R3 2.70264 0.00032 0.00054 0.00162 0.00212 2.70476 R4 2.07874 0.00009 -0.00027 0.00016 -0.00011 2.07863 R5 2.51157 -0.00047 -0.00109 0.00038 -0.00066 2.51091 R6 2.03851 -0.00030 0.00004 -0.00064 -0.00060 2.03791 R7 2.62156 -0.00011 0.00019 0.00081 0.00101 2.62257 R8 2.03793 -0.00018 -0.00007 -0.00017 -0.00024 2.03769 R9 2.62108 0.00058 -0.00023 0.00071 0.00049 2.62158 A1 1.91289 -0.00017 0.00123 -0.00193 -0.00069 1.91219 A2 1.91820 -0.00033 0.00086 -0.00541 -0.00454 1.91366 A3 1.92287 0.00029 0.00147 0.00162 0.00309 1.92596 A4 1.88132 0.00027 -0.00123 0.00284 0.00154 1.88286 A5 1.91424 0.00008 -0.00072 0.00101 0.00029 1.91454 A6 1.91385 -0.00015 -0.00164 0.00189 0.00026 1.91411 A7 2.31171 0.00047 -0.00014 0.00175 0.00132 2.31304 A8 1.93600 -0.00076 -0.00014 -0.00169 -0.00199 1.93401 A9 2.03519 0.00031 0.00067 0.00052 0.00090 2.03609 A10 2.31569 -0.00050 -0.00088 -0.00163 -0.00268 2.31301 A11 1.93012 0.00094 0.00025 0.00265 0.00286 1.93299 A12 2.03723 -0.00043 0.00105 -0.00092 -0.00004 2.03719 A13 1.83889 -0.00071 0.00053 -0.00251 -0.00198 1.83691 A14 1.83649 0.00027 0.00059 -0.00169 -0.00110 1.83538 D1 2.14670 -0.00031 0.00132 -0.00011 0.00120 2.14790 D2 0.05942 0.00002 0.00031 0.00584 0.00616 0.06558 D3 -2.02339 -0.00001 0.00346 0.00131 0.00477 -2.01862 D4 -2.13324 -0.00014 -0.00316 -0.01079 -0.01395 -2.14718 D5 -0.04933 -0.00037 -0.00192 -0.01453 -0.01646 -0.06579 D6 2.03373 -0.00020 -0.00449 -0.01056 -0.01505 2.01868 D7 -0.02860 0.00039 0.01767 0.01876 0.03641 0.00781 D8 3.13245 0.00024 0.00672 0.01244 0.01915 -3.13158 D9 3.14004 -0.00041 0.00807 -0.00918 -0.00114 3.13891 D10 0.01791 -0.00055 -0.00288 -0.01550 -0.01839 -0.00048 D11 0.02036 0.00055 0.00296 0.01839 0.02133 0.04169 D12 -3.09892 -0.00011 -0.00492 -0.00469 -0.00965 -3.10856 D13 -0.04811 0.00031 0.00149 0.00561 0.00712 -0.04099 D14 3.10950 0.00019 -0.00743 0.00043 -0.00708 3.10243 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.016500 0.001800 NO RMS Displacement 0.004287 0.001200 NO Predicted change in Energy=-3.433722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051791 -0.092245 0.567105 2 6 0 -1.059368 0.584920 0.254085 3 6 0 -1.010085 -0.706801 -0.053340 4 1 0 1.509308 -0.308042 1.541445 5 1 0 -1.858983 1.308317 0.236929 6 1 0 -1.754104 -1.399160 -0.413625 7 8 0 0.266167 -1.211765 0.148490 8 8 0 0.180201 1.037005 0.684310 9 1 0 1.829112 0.116249 -0.182708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239090 0.000000 3 C 2.239189 1.328714 0.000000 4 H 1.097829 3.008782 3.008270 0.000000 5 H 3.247029 1.078417 2.205807 3.957241 0.000000 6 H 3.246984 2.205690 1.078300 3.957612 2.786512 7 O 1.430304 2.235234 1.387279 2.074232 3.297711 8 O 1.431297 1.387805 2.236463 2.076140 2.105239 9 H 1.099962 2.958674 2.958916 1.804162 3.898610 6 7 8 9 6 H 0.000000 7 O 2.105371 0.000000 8 O 3.298771 2.313322 0.000000 9 H 3.897335 2.077525 2.078080 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150833 0.001265 -0.019536 2 6 0 0.986807 -0.664957 -0.006516 3 6 0 0.988065 0.663757 -0.005912 4 1 0 -1.818538 0.002826 0.851897 5 1 0 1.780821 -1.394650 -0.014955 6 1 0 1.783305 1.391856 -0.019893 7 8 0 -0.308481 1.156517 0.020535 8 8 0 -0.310645 -1.156804 0.020109 9 1 0 -1.736822 0.001869 -0.950413 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8983861 8.5709005 4.4947627 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3567392090 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000023 0.000211 -0.006765 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110237631 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155924 0.000129844 0.000423344 2 6 -0.000175424 0.000165537 -0.000102985 3 6 -0.000042933 0.000476137 -0.000352437 4 1 0.000167836 0.000138993 0.000005454 5 1 0.000105120 -0.000042948 0.000000959 6 1 0.000036633 -0.000088315 0.000199956 7 8 -0.000086366 -0.000332275 -0.000011572 8 8 -0.000175992 -0.000517711 0.000053827 9 1 0.000015202 0.000070737 -0.000216547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517711 RMS 0.000212872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358983 RMS 0.000136515 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.58D-05 DEPred=-3.43D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 2.4000D+00 1.7784D-01 Trust test= 1.04D+00 RLast= 5.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00446 0.01483 0.02724 0.03577 0.08247 Eigenvalues --- 0.09253 0.11932 0.12305 0.16008 0.16182 Eigenvalues --- 0.19616 0.25187 0.26807 0.31331 0.33937 Eigenvalues --- 0.34748 0.37332 0.37573 0.45557 0.55494 Eigenvalues --- 0.65912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.24664463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04273 -0.04273 Iteration 1 RMS(Cart)= 0.00615044 RMS(Int)= 0.00003693 Iteration 2 RMS(Cart)= 0.00003535 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 0.00005 -0.00008 -0.00023 -0.00031 2.07429 R2 2.70288 0.00026 -0.00012 0.00122 0.00109 2.70397 R3 2.70476 -0.00012 0.00009 -0.00080 -0.00071 2.70404 R4 2.07863 0.00017 0.00000 0.00037 0.00037 2.07900 R5 2.51091 -0.00016 -0.00003 -0.00033 -0.00035 2.51056 R6 2.03791 -0.00011 -0.00003 -0.00034 -0.00037 2.03754 R7 2.62257 -0.00013 0.00004 -0.00017 -0.00012 2.62245 R8 2.03769 -0.00004 -0.00001 -0.00007 -0.00008 2.03761 R9 2.62158 0.00024 0.00002 0.00046 0.00049 2.62207 A1 1.91219 0.00024 -0.00003 0.00290 0.00288 1.91508 A2 1.91366 0.00002 -0.00019 0.00014 -0.00004 1.91362 A3 1.92596 -0.00001 0.00013 0.00084 0.00097 1.92694 A4 1.88286 -0.00024 0.00007 -0.00101 -0.00098 1.88188 A5 1.91454 0.00001 0.00001 -0.00105 -0.00103 1.91350 A6 1.91411 -0.00002 0.00001 -0.00186 -0.00185 1.91226 A7 2.31304 0.00012 0.00006 0.00054 0.00058 2.31362 A8 1.93401 -0.00016 -0.00008 -0.00068 -0.00080 1.93322 A9 2.03609 0.00004 0.00004 0.00006 0.00008 2.03617 A10 2.31301 0.00004 -0.00011 0.00021 0.00009 2.31310 A11 1.93299 0.00010 0.00012 0.00026 0.00037 1.93336 A12 2.03719 -0.00014 0.00000 -0.00048 -0.00049 2.03670 A13 1.83691 -0.00005 -0.00008 -0.00058 -0.00070 1.83621 A14 1.83538 0.00036 -0.00005 0.00078 0.00069 1.83608 D1 2.14790 0.00004 0.00005 0.01656 0.01660 2.16450 D2 0.06558 0.00002 0.00026 0.01533 0.01559 0.08116 D3 -2.01862 0.00018 0.00020 0.01878 0.01898 -1.99964 D4 -2.14718 -0.00019 -0.00060 -0.01829 -0.01888 -2.16607 D5 -0.06579 -0.00003 -0.00070 -0.01531 -0.01601 -0.08181 D6 2.01868 -0.00017 -0.00064 -0.01824 -0.01889 1.99979 D7 0.00781 -0.00009 0.00156 0.00186 0.00342 0.01123 D8 -3.13158 0.00006 0.00082 0.00949 0.01031 -3.12127 D9 3.13891 -0.00013 -0.00005 -0.00753 -0.00758 3.13133 D10 -0.00048 0.00001 -0.00079 0.00010 -0.00068 -0.00116 D11 0.04169 0.00002 0.00091 0.00960 0.01051 0.05220 D12 -3.10856 -0.00002 -0.00041 0.00186 0.00146 -3.10710 D13 -0.04099 -0.00003 0.00030 -0.00972 -0.00941 -0.05040 D14 3.10243 0.00009 -0.00030 -0.00342 -0.00373 3.09870 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.016538 0.001800 NO RMS Displacement 0.006151 0.001200 NO Predicted change in Energy=-7.561627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051428 -0.093312 0.569781 2 6 0 -1.058489 0.585685 0.250683 3 6 0 -1.009431 -0.706005 -0.056109 4 1 0 1.518059 -0.305805 1.540333 5 1 0 -1.857694 1.309265 0.234437 6 1 0 -1.753081 -1.398066 -0.417592 7 8 0 0.263967 -1.214349 0.156741 8 8 0 0.178443 1.033818 0.692278 9 1 0 1.820836 0.117249 -0.187861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239332 0.000000 3 C 2.239257 1.328529 0.000000 4 H 1.097666 3.016049 3.016123 0.000000 5 H 3.246948 1.078222 2.205738 3.963525 0.000000 6 H 3.246931 2.205520 1.078255 3.965711 2.786705 7 O 1.430881 2.235583 1.387538 2.076663 3.297894 8 O 1.430919 1.387742 2.235645 2.075659 2.105076 9 H 1.100157 2.949960 2.950512 1.804800 3.889836 6 7 8 9 6 H 0.000000 7 O 2.105253 0.000000 8 O 3.297977 2.312653 0.000000 9 H 3.888681 2.077437 2.076583 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150994 0.001221 -0.023658 2 6 0 0.986837 -0.665170 -0.009195 3 6 0 0.988071 0.663358 -0.008028 4 1 0 -1.829856 0.000800 0.838906 5 1 0 1.780326 -1.395179 -0.013943 6 1 0 1.783222 1.391517 -0.020417 7 8 0 -0.308386 1.156650 0.025478 8 8 0 -0.310756 -1.156002 0.024963 9 1 0 -1.724038 0.001227 -0.962789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8964760 8.5731528 4.4958307 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3609821318 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000613 0.000037 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110250080 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183876 0.000234031 -0.000217401 2 6 0.000048985 0.000074870 0.000236440 3 6 -0.000012205 0.000058511 -0.000325369 4 1 0.000025294 -0.000092778 -0.000116222 5 1 0.000039271 0.000078885 -0.000191236 6 1 0.000023126 -0.000076544 0.000083788 7 8 0.000072016 -0.000085995 0.000339391 8 8 -0.000207723 -0.000123708 0.000330627 9 1 0.000195111 -0.000067272 -0.000140018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339391 RMS 0.000166381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219863 RMS 0.000093207 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.24D-05 DEPred=-7.56D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 2.4000D+00 1.4259D-01 Trust test= 1.65D+00 RLast= 4.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.01258 0.03504 0.03588 0.09107 Eigenvalues --- 0.09440 0.12277 0.14006 0.15988 0.16086 Eigenvalues --- 0.21938 0.26350 0.28280 0.32550 0.34162 Eigenvalues --- 0.35410 0.37587 0.38127 0.46792 0.58040 Eigenvalues --- 0.67161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.46689707D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.63268 -1.38649 -0.24620 Iteration 1 RMS(Cart)= 0.03055062 RMS(Int)= 0.00087503 Iteration 2 RMS(Cart)= 0.00086770 RMS(Int)= 0.00038104 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00038104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 -0.00007 -0.00096 -0.00136 -0.00231 2.07197 R2 2.70397 -0.00009 0.00106 -0.00042 0.00043 2.70440 R3 2.70404 0.00004 -0.00065 -0.00091 -0.00177 2.70227 R4 2.07900 0.00022 0.00058 0.00163 0.00220 2.08120 R5 2.51056 0.00011 -0.00073 -0.00048 -0.00094 2.50961 R6 2.03754 0.00003 -0.00075 -0.00032 -0.00107 2.03648 R7 2.62245 -0.00009 0.00005 0.00009 0.00024 2.62269 R8 2.03761 0.00001 -0.00020 -0.00006 -0.00026 2.03735 R9 2.62207 0.00004 0.00092 0.00079 0.00181 2.62387 A1 1.91508 -0.00017 0.00454 0.00199 0.00681 1.92189 A2 1.91362 0.00003 -0.00118 0.00111 0.00029 1.91391 A3 1.92694 -0.00005 0.00235 0.00114 0.00347 1.93041 A4 1.88188 0.00003 -0.00123 -0.00188 -0.00429 1.87759 A5 1.91350 -0.00001 -0.00161 -0.00179 -0.00313 1.91037 A6 1.91226 0.00017 -0.00295 -0.00064 -0.00339 1.90887 A7 2.31362 0.00003 0.00127 0.00092 0.00198 2.31560 A8 1.93322 -0.00002 -0.00179 -0.00148 -0.00395 1.92926 A9 2.03617 0.00000 0.00035 0.00025 0.00040 2.03657 A10 2.31310 0.00008 -0.00051 0.00076 0.00032 2.31342 A11 1.93336 -0.00001 0.00131 -0.00011 0.00080 1.93416 A12 2.03670 -0.00007 -0.00081 -0.00076 -0.00149 2.03520 A13 1.83621 -0.00002 -0.00163 -0.00153 -0.00426 1.83195 A14 1.83608 0.00000 0.00086 -0.00033 -0.00063 1.83545 D1 2.16450 0.00014 0.02740 0.05512 0.08226 2.24676 D2 0.08116 0.00017 0.02697 0.05375 0.08058 0.16174 D3 -1.99964 -0.00004 0.03217 0.05665 0.08891 -1.91073 D4 -2.16607 -0.00001 -0.03426 -0.05575 -0.08988 -2.25595 D5 -0.08181 -0.00017 -0.03020 -0.05382 -0.08405 -0.16586 D6 1.99979 -0.00007 -0.03455 -0.05745 -0.09220 1.90759 D7 0.01123 -0.00012 0.01454 0.00246 0.01699 0.02822 D8 -3.12127 -0.00006 0.02155 0.01879 0.04040 -3.08087 D9 3.13133 -0.00006 -0.01265 -0.01636 -0.02897 3.10236 D10 -0.00116 0.00000 -0.00564 -0.00002 -0.00557 -0.00673 D11 0.05220 0.00010 0.02241 0.03390 0.05626 0.10846 D12 -3.10710 0.00016 0.00000 0.01840 0.01848 -3.08863 D13 -0.05040 -0.00011 -0.01362 -0.03384 -0.04744 -0.09784 D14 3.09870 -0.00006 -0.00783 -0.02037 -0.02816 3.07054 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.081851 0.001800 NO RMS Displacement 0.030608 0.001200 NO Predicted change in Energy=-2.887458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048524 -0.097101 0.580559 2 6 0 -1.053889 0.589333 0.237118 3 6 0 -1.005227 -0.702869 -0.065392 4 1 0 1.558580 -0.298395 1.530038 5 1 0 -1.850796 1.314531 0.217931 6 1 0 -1.745021 -1.392622 -0.438595 7 8 0 0.253768 -1.224777 0.200055 8 8 0 0.168346 1.019332 0.734537 9 1 0 1.779755 0.121048 -0.213561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238143 0.000000 3 C 2.236538 1.328031 0.000000 4 H 1.096442 3.047079 3.046654 0.000000 5 H 3.245037 1.077656 2.205711 3.993369 0.000000 6 H 3.243601 2.205084 1.078117 3.998328 2.787632 7 O 1.431109 2.236589 1.388495 2.080762 3.298120 8 O 1.429981 1.387870 2.232295 2.074120 2.104985 9 H 1.101324 2.907221 2.908078 1.806927 3.845970 6 7 8 9 6 H 0.000000 7 O 2.105043 0.000000 8 O 3.294653 2.308462 0.000000 9 H 3.842640 2.076285 2.074233 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149638 -0.006316 -0.046317 2 6 0 0.991000 -0.659285 -0.022161 3 6 0 0.982402 0.668709 -0.017175 4 1 0 -1.879604 -0.015841 0.771756 5 1 0 1.787991 -1.384627 -0.017021 6 1 0 1.771777 1.402932 -0.028949 7 8 0 -0.316929 1.153550 0.050545 8 8 0 -0.303322 -1.154872 0.050704 9 1 0 -1.660731 -0.010541 -1.021858 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8977433 8.5822822 4.5064214 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4316122895 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000067 0.002912 -0.003317 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110294084 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320642 0.000714795 -0.001656001 2 6 0.000824346 -0.000227177 0.001743712 3 6 0.000015143 -0.001474741 -0.000579999 4 1 -0.000302832 -0.000523611 -0.000332116 5 1 -0.000133328 0.000453633 -0.000882844 6 1 -0.000039507 -0.000036407 -0.000289365 7 8 0.000147220 0.000263054 0.001037213 8 8 0.000246132 0.001062620 0.000969252 9 1 0.000563467 -0.000232167 -0.000009852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743712 RMS 0.000782060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182603 RMS 0.000507017 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.40D-05 DEPred=-2.89D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.4000D+00 6.9912D-01 Trust test= 1.52D+00 RLast= 2.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.01134 0.03547 0.04430 0.09129 Eigenvalues --- 0.09602 0.12219 0.14077 0.15959 0.16255 Eigenvalues --- 0.21987 0.26625 0.29173 0.33363 0.34118 Eigenvalues --- 0.36367 0.37595 0.40257 0.50064 0.63731 Eigenvalues --- 0.84647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.30780800D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95713 1.71298 -1.32122 -0.34889 Iteration 1 RMS(Cart)= 0.04270433 RMS(Int)= 0.00181683 Iteration 2 RMS(Cart)= 0.00169703 RMS(Int)= 0.00098015 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00098015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07197 -0.00033 -0.00106 -0.00228 -0.00333 2.06864 R2 2.70440 -0.00046 0.00079 -0.00067 -0.00043 2.70397 R3 2.70227 0.00007 -0.00038 -0.00227 -0.00322 2.69906 R4 2.08120 0.00034 0.00048 0.00281 0.00329 2.08449 R5 2.50961 0.00116 -0.00078 0.00016 0.00008 2.50969 R6 2.03648 0.00042 -0.00078 -0.00063 -0.00141 2.03506 R7 2.62269 0.00010 0.00014 0.00012 0.00050 2.62320 R8 2.03735 0.00015 -0.00021 -0.00011 -0.00032 2.03702 R9 2.62387 -0.00065 0.00091 0.00157 0.00272 2.62660 A1 1.92189 -0.00105 0.00428 0.00403 0.00904 1.93093 A2 1.91391 -0.00014 -0.00166 0.00128 0.00059 1.91450 A3 1.93041 -0.00011 0.00256 0.00227 0.00477 1.93518 A4 1.87759 0.00102 -0.00092 -0.00451 -0.00846 1.86913 A5 1.91037 -0.00009 -0.00149 -0.00224 -0.00305 1.90732 A6 1.90887 0.00041 -0.00285 -0.00105 -0.00342 1.90545 A7 2.31560 -0.00039 0.00135 0.00164 0.00247 2.31806 A8 1.92926 0.00064 -0.00185 -0.00341 -0.00700 1.92226 A9 2.03657 -0.00023 0.00043 0.00024 0.00017 2.03674 A10 2.31342 0.00024 -0.00080 0.00155 0.00097 2.31439 A11 1.93416 -0.00050 0.00158 -0.00081 -0.00024 1.93391 A12 2.03520 0.00027 -0.00077 -0.00149 -0.00205 2.03315 A13 1.83195 -0.00007 -0.00167 -0.00565 -0.01012 1.82183 A14 1.83545 -0.00118 0.00080 -0.00335 -0.00557 1.82988 D1 2.24676 0.00043 0.02462 0.08948 0.11340 2.36016 D2 0.16174 0.00059 0.02473 0.08834 0.11264 0.27439 D3 -1.91073 -0.00044 0.02956 0.09343 0.12320 -1.78754 D4 -2.25595 0.00031 -0.03255 -0.09172 -0.12394 -2.37989 D5 -0.16586 -0.00043 -0.02888 -0.08882 -0.11774 -0.28359 D6 1.90759 0.00027 -0.03285 -0.09467 -0.12804 1.77955 D7 0.02822 -0.00032 0.01768 -0.00081 0.01684 0.04506 D8 -3.08087 -0.00052 0.02217 0.02917 0.05142 -3.02945 D9 3.10236 0.00028 -0.01181 -0.03007 -0.04171 3.06065 D10 -0.00673 0.00008 -0.00731 -0.00009 -0.00713 -0.01386 D11 0.10846 0.00016 0.02258 0.05590 0.07819 0.18665 D12 -3.08863 0.00064 -0.00173 0.03191 0.03031 -3.05832 D13 -0.09784 -0.00034 -0.01120 -0.05553 -0.06658 -0.16442 D14 3.07054 -0.00051 -0.00749 -0.03089 -0.03821 3.03233 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.116289 0.001800 NO RMS Displacement 0.042940 0.001200 NO Predicted change in Energy=-2.083629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042706 -0.102096 0.594403 2 6 0 -1.044770 0.594479 0.220210 3 6 0 -0.996777 -0.698844 -0.077764 4 1 0 1.610952 -0.288025 1.511379 5 1 0 -1.837701 1.322695 0.193876 6 1 0 -1.730901 -1.385852 -0.466418 7 8 0 0.239033 -1.237805 0.260197 8 8 0 0.153280 0.997486 0.793957 9 1 0 1.718217 0.126442 -0.247149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232217 0.000000 3 C 2.228768 1.328073 0.000000 4 H 1.094677 3.082011 3.081299 0.000000 5 H 3.238394 1.076908 2.206255 4.027833 0.000000 6 H 3.235161 2.205436 1.077947 4.035454 2.789914 7 O 1.430881 2.237636 1.389937 2.085594 3.297481 8 O 1.428279 1.388137 2.227121 2.071724 2.104725 9 H 1.103066 2.841053 2.842707 1.809892 3.777576 6 7 8 9 6 H 0.000000 7 O 2.104882 0.000000 8 O 3.289223 2.299735 0.000000 9 H 3.772470 2.075225 2.071630 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144666 -0.017201 -0.078659 2 6 0 0.995294 -0.651104 -0.039577 3 6 0 0.972758 0.676743 -0.030019 4 1 0 -1.940392 -0.040255 0.672745 5 1 0 1.797300 -1.369634 -0.024291 6 1 0 1.753527 1.419893 -0.039874 7 8 0 -0.329909 1.147578 0.085292 8 8 0 -0.293164 -1.151863 0.087074 9 1 0 -1.566160 -0.026351 -1.097980 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9126490 8.5923228 4.5324916 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6014614663 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000060 0.004136 -0.004806 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110265225 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003144913 0.001282360 -0.002830384 2 6 0.001527584 -0.001040847 0.003778003 3 6 -0.000087157 -0.003319286 -0.000536801 4 1 -0.000845250 -0.001107440 -0.000380132 5 1 -0.000426790 0.000915577 -0.001765260 6 1 -0.000129884 0.000082963 -0.000891675 7 8 0.000741553 0.000819266 0.001167810 8 8 0.001636061 0.002833522 0.001350106 9 1 0.000728797 -0.000466115 0.000108333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778003 RMS 0.001626900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002900958 RMS 0.001103169 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 12 11 DE= 2.89D-05 DEPred=-2.08D-05 R=-1.39D+00 Trust test=-1.39D+00 RLast= 3.23D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60673. Iteration 1 RMS(Cart)= 0.02616931 RMS(Int)= 0.00058546 Iteration 2 RMS(Cart)= 0.00062075 RMS(Int)= 0.00016574 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06864 -0.00057 0.00202 0.00000 0.00202 2.07066 R2 2.70397 -0.00103 0.00026 0.00000 0.00035 2.70432 R3 2.69906 -0.00018 0.00195 0.00000 0.00204 2.70110 R4 2.08449 0.00027 -0.00200 0.00000 -0.00200 2.08250 R5 2.50969 0.00232 -0.00005 0.00000 -0.00016 2.50954 R6 2.03506 0.00098 0.00086 0.00000 0.00086 2.03592 R7 2.62320 0.00062 -0.00031 0.00000 -0.00034 2.62286 R8 2.03702 0.00036 0.00019 0.00000 0.00019 2.03722 R9 2.62660 -0.00145 -0.00165 0.00000 -0.00169 2.62491 A1 1.93093 -0.00211 -0.00549 0.00000 -0.00561 1.92532 A2 1.91450 -0.00044 -0.00036 0.00000 -0.00052 1.91398 A3 1.93518 0.00005 -0.00289 0.00000 -0.00288 1.93229 A4 1.86913 0.00257 0.00514 0.00000 0.00565 1.87478 A5 1.90732 -0.00050 0.00185 0.00000 0.00173 1.90905 A6 1.90545 0.00053 0.00208 0.00000 0.00199 1.90744 A7 2.31806 -0.00100 -0.00150 0.00000 -0.00147 2.31659 A8 1.92226 0.00156 0.00425 0.00000 0.00451 1.92677 A9 2.03674 -0.00042 -0.00010 0.00000 -0.00008 2.03666 A10 2.31439 0.00036 -0.00059 0.00000 -0.00063 2.31376 A11 1.93391 -0.00110 0.00015 0.00000 0.00034 1.93425 A12 2.03315 0.00079 0.00124 0.00000 0.00120 2.03436 A13 1.82183 -0.00029 0.00614 0.00000 0.00663 1.82846 A14 1.82988 -0.00290 0.00338 0.00000 0.00390 1.83378 D1 2.36016 0.00077 -0.06880 0.00000 -0.06869 2.29147 D2 0.27439 0.00093 -0.06834 0.00000 -0.06829 0.20610 D3 -1.78754 -0.00088 -0.07475 0.00000 -0.07479 -1.86233 D4 -2.37989 0.00087 0.07520 0.00000 0.07515 -2.30475 D5 -0.28359 -0.00039 0.07144 0.00000 0.07145 -0.21214 D6 1.77955 0.00075 0.07769 0.00000 0.07777 1.85732 D7 0.04506 -0.00054 -0.01022 0.00000 -0.01022 0.03485 D8 -3.02945 -0.00131 -0.03120 0.00000 -0.03121 -3.06066 D9 3.06065 0.00092 0.02531 0.00000 0.02529 3.08593 D10 -0.01386 0.00015 0.00433 0.00000 0.00429 -0.00957 D11 0.18665 -0.00010 -0.04744 0.00000 -0.04740 0.13925 D12 -3.05832 0.00102 -0.01839 0.00000 -0.01840 -3.07672 D13 -0.16442 -0.00034 0.04040 0.00000 0.04037 -0.12405 D14 3.03233 -0.00097 0.02318 0.00000 0.02316 3.05549 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.071697 0.001800 NO RMS Displacement 0.026123 0.001200 NO Predicted change in Energy=-2.411851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046417 -0.099078 0.586088 2 6 0 -1.050671 0.591327 0.230373 3 6 0 -1.002227 -0.701262 -0.070327 4 1 0 1.579598 -0.294425 1.523222 5 1 0 -1.846032 1.317706 0.208388 6 1 0 -1.739851 -1.389919 -0.449607 7 8 0 0.248097 -1.230128 0.223654 8 8 0 0.162550 1.011012 0.757992 9 1 0 1.756158 0.123246 -0.227093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236284 0.000000 3 C 2.233930 1.327989 0.000000 4 H 1.095748 3.061753 3.061165 0.000000 5 H 3.242868 1.077362 2.205883 4.007829 0.000000 6 H 3.240713 2.205148 1.078050 4.013839 2.788452 7 O 1.431065 2.237083 1.389040 2.082622 3.298040 8 O 1.429360 1.387956 2.230403 2.073106 2.104881 9 H 1.102009 2.882128 2.883240 1.808100 3.819967 6 7 8 9 6 H 0.000000 7 O 2.104935 0.000000 8 O 3.292703 2.305546 0.000000 9 H 3.815922 2.075823 2.073188 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148022 -0.010479 -0.058968 2 6 0 0.992819 -0.656134 -0.029045 3 6 0 0.978863 0.671764 -0.022230 4 1 0 -1.904505 -0.025104 0.733612 5 1 0 1.791727 -1.378887 -0.019937 6 1 0 1.764964 1.409405 -0.033253 7 8 0 -0.321835 1.151496 0.064224 8 8 0 -0.299376 -1.153941 0.064987 9 1 0 -1.624451 -0.016762 -1.052649 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9025258 8.5858614 4.5150759 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4884344850 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000027 0.001608 -0.001836 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000033 -0.002530 0.002970 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110304555 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001945227 0.000946984 -0.002197883 2 6 0.001141495 -0.000513248 0.002507295 3 6 -0.000011186 -0.002202373 -0.000608629 4 1 -0.000490051 -0.000747653 -0.000391641 5 1 -0.000246592 0.000633601 -0.001224008 6 1 -0.000076403 0.000010014 -0.000520465 7 8 0.000290815 0.000493477 0.001217783 8 8 0.000675664 0.001698990 0.001178902 9 1 0.000661484 -0.000319791 0.000038646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507295 RMS 0.001103201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001816566 RMS 0.000729823 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 12 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.01435 0.03702 0.04481 0.09139 Eigenvalues --- 0.09679 0.12263 0.13963 0.15966 0.16503 Eigenvalues --- 0.22134 0.26785 0.29282 0.33477 0.34090 Eigenvalues --- 0.36459 0.37611 0.40362 0.51702 0.64778 Eigenvalues --- 0.83789 RFO step: Lambda=-4.40152303D-05 EMin= 9.73478205D-04 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.01105539 RMS(Int)= 0.00010222 Iteration 2 RMS(Cart)= 0.00011398 RMS(Int)= 0.00004332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07066 -0.00044 0.00000 -0.00080 -0.00080 2.06987 R2 2.70432 -0.00066 0.00000 -0.00089 -0.00091 2.70341 R3 2.70110 0.00001 0.00000 -0.00129 -0.00131 2.69979 R4 2.08250 0.00033 0.00000 0.00130 0.00130 2.08380 R5 2.50954 0.00161 0.00000 0.00093 0.00096 2.51049 R6 2.03592 0.00063 0.00000 -0.00005 -0.00005 2.03587 R7 2.62286 0.00028 0.00000 0.00010 0.00011 2.62297 R8 2.03722 0.00023 0.00000 0.00000 0.00000 2.03722 R9 2.62491 -0.00097 0.00000 0.00079 0.00079 2.62570 A1 1.92532 -0.00147 0.00000 -0.00001 0.00002 1.92534 A2 1.91398 -0.00023 0.00000 -0.00019 -0.00016 1.91383 A3 1.93229 -0.00008 0.00000 0.00080 0.00080 1.93309 A4 1.87478 0.00155 0.00000 0.00013 0.00000 1.87478 A5 1.90905 -0.00020 0.00000 -0.00095 -0.00091 1.90815 A6 1.90744 0.00049 0.00000 0.00019 0.00022 1.90766 A7 2.31659 -0.00062 0.00000 0.00057 0.00059 2.31719 A8 1.92677 0.00099 0.00000 -0.00084 -0.00088 1.92589 A9 2.03666 -0.00031 0.00000 0.00043 0.00045 2.03711 A10 2.31376 0.00030 0.00000 0.00066 0.00066 2.31442 A11 1.93425 -0.00075 0.00000 -0.00029 -0.00036 1.93389 A12 2.03436 0.00047 0.00000 -0.00084 -0.00084 2.03351 A13 1.82846 -0.00011 0.00000 -0.00352 -0.00365 1.82481 A14 1.83378 -0.00182 0.00000 -0.00280 -0.00293 1.83085 D1 2.29147 0.00057 -0.00002 0.02893 0.02888 2.32035 D2 0.20610 0.00075 -0.00002 0.02908 0.02906 0.23516 D3 -1.86233 -0.00061 -0.00003 0.02930 0.02929 -1.83303 D4 -2.30475 0.00051 0.00003 -0.02828 -0.02824 -2.33299 D5 -0.21214 -0.00047 0.00002 -0.02832 -0.02831 -0.24045 D6 1.85732 0.00044 0.00003 -0.02927 -0.02927 1.82805 D7 0.03485 -0.00041 0.00000 -0.01398 -0.01398 0.02086 D8 -3.06066 -0.00080 -0.00001 -0.00064 -0.00066 -3.06132 D9 3.08593 0.00051 0.00001 -0.01164 -0.01162 3.07431 D10 -0.00957 0.00011 0.00000 0.00170 0.00170 -0.00787 D11 0.13925 0.00011 -0.00002 0.01660 0.01655 0.15580 D12 -3.07672 0.00083 -0.00001 0.01854 0.01851 -3.05821 D13 -0.12405 -0.00039 0.00001 -0.01915 -0.01911 -0.14315 D14 3.05549 -0.00071 0.00001 -0.00821 -0.00819 3.04730 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.031653 0.001800 NO RMS Displacement 0.011082 0.001200 NO Predicted change in Energy=-2.202880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044006 -0.099732 0.588857 2 6 0 -1.048979 0.591856 0.230265 3 6 0 -0.999684 -0.700542 -0.073349 4 1 0 1.591715 -0.293312 1.517447 5 1 0 -1.841353 1.321087 0.198274 6 1 0 -1.735990 -1.389043 -0.455469 7 8 0 0.245216 -1.233440 0.237844 8 8 0 0.158724 1.006077 0.774742 9 1 0 1.740384 0.125529 -0.235919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233264 0.000000 3 C 2.230730 1.328497 0.000000 4 H 1.095325 3.068164 3.067869 0.000000 5 H 3.239842 1.077338 2.206619 4.016523 0.000000 6 H 3.237486 2.205941 1.078052 4.020777 2.789854 7 O 1.430583 2.237567 1.389460 2.081894 3.298627 8 O 1.428667 1.388014 2.230183 2.072072 2.105197 9 H 1.102697 2.866241 2.866496 1.808818 3.800884 6 7 8 9 6 H 0.000000 7 O 2.104774 0.000000 8 O 3.292410 2.304598 0.000000 9 H 3.798330 2.075277 2.073270 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145551 -0.012906 -0.067412 2 6 0 0.993250 -0.654535 -0.031228 3 6 0 0.976433 0.673844 -0.025983 4 1 0 -1.917873 -0.029326 0.709110 5 1 0 1.793356 -1.375982 -0.029643 6 1 0 1.760503 1.413673 -0.035167 7 8 0 -0.324962 1.150513 0.072795 8 8 0 -0.297525 -1.153922 0.074096 9 1 0 -1.600882 -0.019512 -1.071689 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9144076 8.5802515 4.5214715 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5306491080 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.001014 -0.001032 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110343916 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352895 0.000826984 -0.002068112 2 6 0.001161028 -0.000859271 0.002160499 3 6 -0.000160782 -0.002228100 -0.000213085 4 1 -0.000507206 -0.000740521 -0.000419450 5 1 -0.000322435 0.000572460 -0.001106419 6 1 -0.000110808 0.000141523 -0.000732766 7 8 0.000051886 0.000827994 0.001163621 8 8 0.000710179 0.001725651 0.001072788 9 1 0.000531033 -0.000266721 0.000142924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228100 RMS 0.001033453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727827 RMS 0.000685989 Search for a local minimum. Step number 14 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 11 13 14 DE= -3.94D-05 DEPred=-2.20D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 1.2000D+00 2.4014D-01 Trust test= 1.79D+00 RLast= 8.00D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.01125 0.03709 0.03911 0.08732 Eigenvalues --- 0.09379 0.12258 0.13036 0.15957 0.16879 Eigenvalues --- 0.22185 0.26822 0.29066 0.32313 0.33842 Eigenvalues --- 0.35445 0.37614 0.38130 0.50373 0.55923 Eigenvalues --- 0.66770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.89959474D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.44323 -3.44323 Iteration 1 RMS(Cart)= 0.04369288 RMS(Int)= 0.00162569 Iteration 2 RMS(Cart)= 0.00178948 RMS(Int)= 0.00081492 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00081491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06987 -0.00048 -0.00275 -0.00080 -0.00355 2.06632 R2 2.70341 -0.00055 -0.00314 0.00004 -0.00349 2.69992 R3 2.69979 0.00007 -0.00451 -0.00023 -0.00508 2.69471 R4 2.08380 0.00017 0.00448 0.00007 0.00455 2.08834 R5 2.51049 0.00122 0.00330 0.00018 0.00394 2.51444 R6 2.03587 0.00066 -0.00016 0.00068 0.00052 2.03639 R7 2.62297 0.00047 0.00038 0.00083 0.00140 2.62437 R8 2.03722 0.00025 0.00002 0.00036 0.00037 2.03759 R9 2.62570 -0.00101 0.00273 -0.00049 0.00236 2.62806 A1 1.92534 -0.00134 0.00007 -0.00421 -0.00352 1.92182 A2 1.91383 -0.00012 -0.00054 0.00047 0.00055 1.91438 A3 1.93309 -0.00007 0.00275 0.00002 0.00273 1.93582 A4 1.87478 0.00121 0.00000 -0.00058 -0.00309 1.87168 A5 1.90815 -0.00010 -0.00313 0.00241 -0.00012 1.90803 A6 1.90766 0.00047 0.00076 0.00193 0.00331 1.91097 A7 2.31719 -0.00073 0.00205 -0.00194 0.00047 2.31766 A8 1.92589 0.00108 -0.00303 0.00208 -0.00187 1.92402 A9 2.03711 -0.00029 0.00154 0.00093 0.00282 2.03993 A10 2.31442 0.00022 0.00229 -0.00034 0.00217 2.31660 A11 1.93389 -0.00087 -0.00125 -0.00263 -0.00507 1.92882 A12 2.03351 0.00067 -0.00290 0.00332 0.00061 2.03413 A13 1.82481 0.00017 -0.01257 0.00018 -0.01495 1.80985 A14 1.83085 -0.00173 -0.01008 -0.00272 -0.01517 1.81568 D1 2.32035 0.00053 0.09945 0.01183 0.11091 2.43126 D2 0.23516 0.00071 0.10006 0.01401 0.11409 0.34924 D3 -1.83303 -0.00049 0.10086 0.01072 0.11197 -1.72107 D4 -2.33299 0.00057 -0.09724 -0.00625 -0.10311 -2.43609 D5 -0.24045 -0.00039 -0.09746 -0.01140 -0.10885 -0.34930 D6 1.82805 0.00044 -0.10078 -0.00780 -0.10894 1.71911 D7 0.02086 -0.00024 -0.04815 -0.00423 -0.05238 -0.03152 D8 -3.06132 -0.00078 -0.00227 -0.01204 -0.01453 -3.07585 D9 3.07431 0.00061 -0.04002 0.01171 -0.02808 3.04624 D10 -0.00787 0.00007 0.00586 0.00390 0.00978 0.00191 D11 0.15580 0.00011 0.05699 0.00489 0.06136 0.21716 D12 -3.05821 0.00077 0.06375 0.01781 0.08126 -2.97694 D13 -0.14315 -0.00034 -0.06579 -0.01102 -0.07621 -0.21936 D14 3.04730 -0.00078 -0.02820 -0.01734 -0.04524 3.00206 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.121821 0.001800 NO RMS Displacement 0.044142 0.001200 NO Predicted change in Energy=-9.267794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034132 -0.100835 0.597988 2 6 0 -1.042079 0.591872 0.234925 3 6 0 -0.990024 -0.699712 -0.080588 4 1 0 1.636600 -0.288839 1.490915 5 1 0 -1.819676 1.333810 0.156710 6 1 0 -1.719116 -1.384481 -0.483250 7 8 0 0.232767 -1.244541 0.296254 8 8 0 0.144249 0.986978 0.839206 9 1 0 1.677184 0.134229 -0.269470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218628 0.000000 3 C 2.217279 1.330582 0.000000 4 H 1.093449 3.086824 3.088299 0.000000 5 H 3.224462 1.077611 2.209037 4.044617 0.000000 6 H 3.224469 2.209101 1.078249 4.044575 2.794417 7 O 1.428738 2.236383 1.390707 2.076374 3.298468 8 O 1.425979 1.388755 2.231036 2.068705 2.107865 9 H 1.105103 2.803256 2.800916 1.810963 3.721378 6 7 8 9 6 H 0.000000 7 O 2.106432 0.000000 8 O 3.293151 2.298328 0.000000 9 H 3.726531 2.075425 2.075146 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134486 -0.009291 -0.101677 2 6 0 0.985898 -0.658971 -0.036856 3 6 0 0.974753 0.671561 -0.039380 4 1 0 -1.963943 -0.020559 0.610717 5 1 0 1.781886 -1.384467 -0.072988 6 1 0 1.760518 1.409800 -0.053398 7 8 0 -0.323471 1.148323 0.106837 8 8 0 -0.304989 -1.149930 0.108786 9 1 0 -1.507762 -0.011713 -1.141827 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9614501 8.5621227 4.5539062 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7341123375 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000042 0.003999 0.001872 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110414273 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234924 -0.000317433 -0.000374156 2 6 0.000602785 -0.001277508 0.000367760 3 6 -0.000540669 -0.001541433 0.001483717 4 1 -0.000424607 -0.000506989 -0.000232511 5 1 -0.000497605 0.000223420 -0.000365221 6 1 -0.000106233 0.000524421 -0.001112655 7 8 0.000202675 0.001398571 -0.000052050 8 8 0.000848870 0.001545198 -0.000065963 9 1 -0.000320139 -0.000048246 0.000351078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545198 RMS 0.000747424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983302 RMS 0.000461565 Search for a local minimum. Step number 15 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 DE= -7.04D-05 DEPred=-9.27D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.2000D+00 9.2414D-01 Trust test= 7.59D-01 RLast= 3.08D-01 DXMaxT set to 9.24D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00976 0.03216 0.03760 0.08774 Eigenvalues --- 0.09441 0.12273 0.12638 0.15957 0.16749 Eigenvalues --- 0.21427 0.24987 0.29084 0.31601 0.33876 Eigenvalues --- 0.34955 0.37583 0.37633 0.47308 0.55167 Eigenvalues --- 0.66877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.17315182D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50904 1.84898 -1.35802 Iteration 1 RMS(Cart)= 0.01967658 RMS(Int)= 0.00049883 Iteration 2 RMS(Cart)= 0.00036374 RMS(Int)= 0.00034841 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06632 -0.00034 0.00066 0.00071 0.00137 2.06769 R2 2.69992 -0.00054 0.00047 -0.00168 -0.00141 2.69852 R3 2.69471 0.00026 0.00071 0.00148 0.00199 2.69670 R4 2.08834 -0.00047 -0.00047 -0.00092 -0.00138 2.08696 R5 2.51444 -0.00005 -0.00063 0.00100 0.00062 2.51505 R6 2.03639 0.00054 -0.00032 0.00160 0.00128 2.03767 R7 2.62437 0.00082 -0.00054 0.00049 0.00005 2.62441 R8 2.03759 0.00015 -0.00018 0.00046 0.00029 2.03788 R9 2.62806 -0.00057 -0.00008 -0.00142 -0.00142 2.62663 A1 1.92182 -0.00053 0.00175 -0.00981 -0.00781 1.91402 A2 1.91438 0.00026 -0.00048 0.00024 0.00010 1.91448 A3 1.93582 0.00019 -0.00026 -0.00250 -0.00279 1.93303 A4 1.87168 0.00037 0.00152 0.00720 0.00763 1.87931 A5 1.90803 -0.00015 -0.00118 0.00209 0.00118 1.90920 A6 1.91097 -0.00012 -0.00132 0.00316 0.00203 1.91299 A7 2.31766 -0.00066 0.00057 -0.00339 -0.00293 2.31473 A8 1.92402 0.00072 -0.00027 0.00563 0.00483 1.92885 A9 2.03993 -0.00004 -0.00078 0.00043 -0.00046 2.03947 A10 2.31660 -0.00020 -0.00016 -0.00060 -0.00078 2.31581 A11 1.92882 -0.00059 0.00200 -0.00130 0.00024 1.92906 A12 2.03413 0.00085 -0.00144 0.00340 0.00192 2.03605 A13 1.80985 0.00056 0.00238 0.00466 0.00604 1.81589 A14 1.81568 -0.00098 0.00347 0.00012 0.00253 1.81822 D1 2.43126 0.00020 -0.01523 -0.03544 -0.05093 2.38033 D2 0.34924 -0.00003 -0.01655 -0.03450 -0.05116 0.29808 D3 -1.72107 -0.00001 -0.01519 -0.04350 -0.05861 -1.77968 D4 -2.43609 0.00055 0.01227 0.04784 0.06022 -2.37588 D5 -0.34930 0.00027 0.01500 0.04043 0.05538 -0.29392 D6 1.71911 0.00023 0.01374 0.04876 0.06231 1.78141 D7 -0.03152 0.00038 0.00673 -0.02557 -0.01885 -0.05037 D8 -3.07585 -0.00056 0.00624 -0.04574 -0.03949 -3.11534 D9 3.04624 0.00079 -0.00200 0.02870 0.02677 3.07300 D10 0.00191 -0.00015 -0.00249 0.00853 0.00612 0.00803 D11 0.21716 -0.00010 -0.00764 -0.03061 -0.03841 0.17874 D12 -2.97694 0.00020 -0.01475 0.01383 -0.00093 -2.97788 D13 -0.21936 0.00018 0.01147 0.01683 0.02844 -0.19092 D14 3.00206 -0.00054 0.01109 0.00047 0.01161 3.01367 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.055804 0.001800 NO RMS Displacement 0.019646 0.001200 NO Predicted change in Energy=-6.776831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036663 -0.097841 0.591197 2 6 0 -1.048254 0.588383 0.247596 3 6 0 -0.995157 -0.702332 -0.072638 4 1 0 1.613872 -0.296051 1.499357 5 1 0 -1.825931 1.330462 0.162458 6 1 0 -1.726053 -1.387127 -0.472380 7 8 0 0.240710 -1.238835 0.269081 8 8 0 0.151475 0.999095 0.813881 9 1 0 1.706714 0.132725 -0.255861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221675 0.000000 3 C 2.221346 1.330907 0.000000 4 H 1.094172 3.071814 3.072990 0.000000 5 H 3.227740 1.078291 2.208553 4.032999 0.000000 6 H 3.228940 2.209167 1.078400 4.029056 2.792541 7 O 1.427994 2.236205 1.389955 2.070747 3.299038 8 O 1.427030 1.388780 2.235069 2.070239 2.108148 9 H 1.104372 2.837418 2.833902 1.809215 3.753551 6 7 8 9 6 H 0.000000 7 O 2.107110 0.000000 8 O 3.297520 2.305016 0.000000 9 H 3.760416 2.075069 2.076949 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136804 -0.003730 -0.087161 2 6 0 0.983936 -0.662978 -0.026399 3 6 0 0.979880 0.667906 -0.033034 4 1 0 -1.937521 -0.005717 0.658534 5 1 0 1.777575 -1.391043 -0.079042 6 1 0 1.770185 1.401368 -0.053027 7 8 0 -0.317154 1.151963 0.090922 8 8 0 -0.310107 -1.153043 0.091917 9 1 0 -1.554219 -0.003158 -1.109610 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9579095 8.5498233 4.5364576 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6239044132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000015 -0.001998 0.002407 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110440788 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002216169 -0.000576691 0.000327805 2 6 0.000230987 -0.000767115 -0.001587836 3 6 -0.000320009 -0.000058496 0.001388345 4 1 0.000018267 0.000096040 -0.000236140 5 1 -0.000328310 -0.000198889 0.000472073 6 1 -0.000041098 0.000440976 -0.000645353 7 8 -0.001029372 0.000931189 0.000106520 8 8 -0.000371483 -0.000090134 -0.000053188 9 1 -0.000375151 0.000223120 0.000227774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216169 RMS 0.000718161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241714 RMS 0.000420973 Search for a local minimum. Step number 16 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -2.65D-05 DEPred=-6.78D-05 R= 3.91D-01 Trust test= 3.91D-01 RLast= 1.57D-01 DXMaxT set to 9.24D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.01379 0.02809 0.03758 0.08560 Eigenvalues --- 0.09445 0.12431 0.12521 0.15994 0.16695 Eigenvalues --- 0.20841 0.25000 0.31012 0.32704 0.33882 Eigenvalues --- 0.34994 0.37414 0.37617 0.46433 0.56153 Eigenvalues --- 0.68189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.28143185D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69469 0.57699 -3.80713 3.53545 Iteration 1 RMS(Cart)= 0.02039460 RMS(Int)= 0.00075267 Iteration 2 RMS(Cart)= 0.00039080 RMS(Int)= 0.00068194 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00068194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06769 -0.00020 0.00144 -0.00025 0.00120 2.06888 R2 2.69852 0.00035 0.00270 -0.00154 0.00149 2.70001 R3 2.69670 0.00042 0.00265 0.00063 0.00353 2.70023 R4 2.08696 -0.00036 -0.00294 0.00012 -0.00282 2.08414 R5 2.51505 -0.00120 -0.00251 0.00047 -0.00241 2.51264 R6 2.03767 0.00006 -0.00009 0.00021 0.00012 2.03779 R7 2.62441 0.00046 -0.00002 0.00003 -0.00018 2.62424 R8 2.03788 -0.00001 0.00000 -0.00009 -0.00009 2.03779 R9 2.62663 -0.00018 -0.00173 -0.00003 -0.00184 2.62480 A1 1.91402 0.00045 0.00136 0.00037 0.00126 1.91528 A2 1.91448 0.00040 0.00067 0.00087 0.00109 1.91557 A3 1.93303 0.00000 -0.00123 0.00072 -0.00046 1.93257 A4 1.87931 -0.00124 -0.00317 0.00084 -0.00026 1.87905 A5 1.90920 0.00043 0.00282 -0.00146 0.00081 1.91001 A6 1.91299 -0.00008 -0.00051 -0.00136 -0.00244 1.91055 A7 2.31473 -0.00020 -0.00108 0.00036 -0.00099 2.31375 A8 1.92885 0.00009 0.00112 -0.00057 0.00135 1.93020 A9 2.03947 0.00010 -0.00068 0.00019 -0.00074 2.03873 A10 2.31581 -0.00027 -0.00152 -0.00026 -0.00204 2.31377 A11 1.92906 -0.00019 -0.00017 0.00063 0.00142 1.93048 A12 2.03605 0.00049 0.00255 -0.00010 0.00221 2.03826 A13 1.81589 0.00090 0.00700 -0.00084 0.00836 1.82425 A14 1.81822 0.00044 0.00546 -0.00093 0.00644 1.82466 D1 2.38033 -0.00010 -0.05643 0.00370 -0.05247 2.32787 D2 0.29808 -0.00011 -0.05612 0.00194 -0.05434 0.24374 D3 -1.77968 0.00046 -0.05525 0.00390 -0.05172 -1.83140 D4 -2.37588 0.00004 0.05345 -0.00451 0.04863 -2.32724 D5 -0.29392 0.00008 0.05360 -0.00307 0.05061 -0.24330 D6 1.78141 -0.00017 0.05486 -0.00510 0.05007 1.83149 D7 -0.05037 0.00060 0.04096 0.00475 0.04572 -0.00466 D8 -3.11534 0.00020 0.01044 0.00012 0.01080 -3.10454 D9 3.07300 0.00020 0.02529 0.00272 0.02778 3.10078 D10 0.00803 -0.00020 -0.00523 -0.00191 -0.00713 0.00090 D11 0.17874 0.00023 -0.03012 0.00284 -0.02682 0.15192 D12 -2.97788 -0.00010 -0.04310 0.00116 -0.04163 -3.01950 D13 -0.19092 0.00004 0.03816 -0.00003 0.03762 -0.15331 D14 3.01367 -0.00026 0.01312 -0.00382 0.00902 3.02269 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.059808 0.001800 NO RMS Displacement 0.020333 0.001200 NO Predicted change in Energy=-1.895088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042092 -0.097331 0.587066 2 6 0 -1.050754 0.588111 0.244937 3 6 0 -1.000529 -0.703802 -0.065487 4 1 0 1.593908 -0.297711 1.511156 5 1 0 -1.837359 1.323147 0.183130 6 1 0 -1.733076 -1.387196 -0.464472 7 8 0 0.245626 -1.233064 0.244752 8 8 0 0.158731 1.008716 0.782232 9 1 0 1.735400 0.127609 -0.240621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228652 0.000000 3 C 2.228437 1.329634 0.000000 4 H 1.094805 3.063043 3.062976 0.000000 5 H 3.236071 1.078353 2.206948 4.020501 0.000000 6 H 3.235899 2.206958 1.078351 4.019815 2.788588 7 O 1.428785 2.235461 1.388982 2.072808 3.298006 8 O 1.428901 1.388686 2.235001 2.073118 2.107644 9 H 1.102878 2.865395 2.864826 1.808215 3.791238 6 7 8 9 6 H 0.000000 7 O 2.107610 0.000000 8 O 3.297514 2.306949 0.000000 9 H 3.791448 2.075198 2.075684 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142556 -0.002156 -0.071472 2 6 0 0.985324 -0.663050 -0.024216 3 6 0 0.982663 0.666581 -0.024906 4 1 0 -1.916040 -0.003506 0.703330 5 1 0 1.780317 -1.390943 -0.055879 6 1 0 1.774857 1.397639 -0.053630 7 8 0 -0.314519 1.152927 0.075377 8 8 0 -0.309850 -1.154018 0.075401 9 1 0 -1.596769 -0.002720 -1.076475 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9311070 8.5635645 4.5224551 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5347649933 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000022 -0.001833 0.000475 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110433354 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482298 0.000106209 -0.000497221 2 6 0.000176124 -0.000124541 -0.000294116 3 6 0.000090602 -0.000007136 -0.000000980 4 1 0.000002555 0.000069037 -0.000143685 5 1 -0.000003349 -0.000025105 0.000026651 6 1 0.000012806 0.000048201 -0.000073105 7 8 -0.000616614 0.000015402 0.000470428 8 8 -0.000339946 -0.000145674 0.000503160 9 1 0.000195525 0.000063606 0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616614 RMS 0.000251004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335505 RMS 0.000146645 Search for a local minimum. Step number 17 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 11 13 14 15 16 17 DE= 7.43D-06 DEPred=-1.90D-05 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.52D-01 DXMaxT set to 4.62D-01 ITU= -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.07948 0.00192 0.00870 0.01755 0.05840 Eigenvalues --- 0.09270 0.10695 0.12573 0.14090 0.15892 Eigenvalues --- 0.17378 0.19373 0.24261 0.32166 0.33413 Eigenvalues --- 0.34552 0.37142 0.37603 0.43370 0.55311 Eigenvalues --- 0.65682 Use linear search instead of GDIIS. RFO step: Lambda=-7.94799861D-02 EMin=-7.94772243D-02 I= 1 Eig= -7.95D-02 Dot1= -2.81D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.81D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.30D-04. Quartic linear search produced a step of -0.59627. Iteration 1 RMS(Cart)= 0.07797883 RMS(Int)= 0.01209210 Iteration 2 RMS(Cart)= 0.01039527 RMS(Int)= 0.00649226 Iteration 3 RMS(Cart)= 0.00016195 RMS(Int)= 0.00648999 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00648999 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00648999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06888 -0.00013 -0.00071 -0.06270 -0.06341 2.00547 R2 2.70001 0.00027 -0.00089 -0.09096 -0.09141 2.60860 R3 2.70023 0.00013 -0.00211 0.11463 0.10890 2.80913 R4 2.08414 0.00013 0.00168 -0.02716 -0.02548 2.05866 R5 2.51264 -0.00021 0.00143 0.00919 0.01243 2.52507 R6 2.03779 -0.00002 -0.00007 0.03462 0.03455 2.07234 R7 2.62424 -0.00001 0.00011 0.03854 0.03785 2.66208 R8 2.03779 -0.00001 0.00006 0.00788 0.00793 2.04572 R9 2.62480 -0.00020 0.00110 -0.06036 -0.05669 2.56810 A1 1.91528 0.00001 -0.00075 -0.15794 -0.15542 1.75986 A2 1.91557 -0.00005 -0.00065 -0.01528 -0.01947 1.89610 A3 1.93257 -0.00012 0.00028 0.00831 0.01087 1.94344 A4 1.87905 -0.00034 0.00015 0.01369 0.00880 1.88786 A5 1.91001 0.00029 -0.00048 0.11183 0.10596 2.01598 A6 1.91055 0.00020 0.00145 0.04028 0.03851 1.94906 A7 2.31375 -0.00006 0.00059 -0.07196 -0.07101 2.24273 A8 1.93020 0.00008 -0.00081 0.06985 0.06854 1.99875 A9 2.03873 -0.00003 0.00044 0.00190 0.00234 2.04107 A10 2.31377 -0.00001 0.00122 -0.06216 -0.06981 2.24396 A11 1.93048 -0.00005 -0.00085 -0.05374 -0.06244 1.86804 A12 2.03826 0.00006 -0.00132 0.12570 0.10797 2.14623 A13 1.82425 0.00017 -0.00498 0.05545 0.05033 1.87458 A14 1.82466 0.00005 -0.00384 -0.11916 -0.12470 1.69996 D1 2.32787 0.00002 0.03128 -0.00256 0.03526 2.36313 D2 0.24374 0.00027 0.03240 0.09742 0.13134 0.37508 D3 -1.83140 0.00007 0.03084 -0.02124 0.00807 -1.82333 D4 -2.32724 -0.00005 -0.02900 0.05936 0.03391 -2.29333 D5 -0.24330 -0.00026 -0.03018 -0.13149 -0.15412 -0.39742 D6 1.83149 0.00000 -0.02986 0.03299 0.00819 1.83968 D7 -0.00466 0.00006 -0.02726 0.21333 0.17839 0.17373 D8 -3.10454 0.00009 -0.00644 -0.09381 -0.09958 3.07906 D9 3.10078 -0.00006 -0.01656 0.20664 0.17475 -3.00766 D10 0.00090 -0.00002 0.00425 -0.10051 -0.10323 -0.10233 D11 0.15192 0.00022 0.01599 0.13835 0.15276 0.30469 D12 -3.01950 0.00012 0.02482 0.13083 0.14766 -2.87185 D13 -0.15331 -0.00018 -0.02243 -0.00138 -0.02343 -0.17673 D14 3.02269 -0.00015 -0.00538 -0.25055 -0.27774 2.74495 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.178709 0.001800 NO RMS Displacement 0.079799 0.001200 NO Predicted change in Energy=-1.406522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039562 -0.084344 0.543396 2 6 0 -1.018546 0.566258 0.270260 3 6 0 -1.002460 -0.747909 0.029081 4 1 0 1.557672 -0.373360 1.423328 5 1 0 -1.829991 1.282691 0.094509 6 1 0 -1.723038 -1.342627 -0.517720 7 8 0 0.244635 -1.193357 0.334308 8 8 0 0.155025 1.065209 0.868804 9 1 0 1.731182 0.155919 -0.263276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.175706 0.000000 3 C 2.207871 1.336212 0.000000 4 H 1.061249 2.974785 2.939130 0.000000 5 H 3.210081 1.096634 2.193724 3.998065 0.000000 6 H 3.215774 2.181986 1.082549 3.933218 2.697880 7 O 1.380412 2.167020 1.358982 1.892730 3.239196 8 O 1.486529 1.408714 2.309179 2.084322 2.141756 9 H 1.089396 2.830909 2.893990 1.776196 3.752277 6 7 8 9 6 H 0.000000 7 O 2.149411 0.000000 8 O 3.353691 2.322679 0.000000 9 H 3.773859 2.094630 2.143056 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084868 0.270046 -0.132660 2 6 0 0.790198 -0.830326 -0.048968 3 6 0 1.109485 0.465696 0.013041 4 1 0 -1.760888 0.535308 0.641214 5 1 0 1.455565 -1.691654 -0.183160 6 1 0 2.060136 0.937559 -0.200315 7 8 0 -0.055828 1.158703 0.105885 8 8 0 -0.580398 -1.103862 0.127445 9 1 0 -1.553890 0.347565 -1.112860 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1507664 8.3839242 4.5656237 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.9549648204 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.51D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993671 -0.000657 -0.002558 0.112296 Ang= -12.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993730 -0.000103 -0.000818 0.111807 Ang= -12.84 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.095581532 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001913695 0.019351630 0.031726190 2 6 -0.026331751 0.023913261 0.003339895 3 6 -0.005229679 0.036143304 -0.011327043 4 1 0.022697497 0.008788163 0.018837419 5 1 0.008639439 -0.005410259 0.005297026 6 1 0.004270014 -0.005520191 0.005423889 7 8 0.002144118 -0.042543090 -0.013650060 8 8 -0.001509591 -0.037639624 -0.027586899 9 1 -0.002766351 0.002916806 -0.012060414 ------------------------------------------------------------------- Cartesian Forces: Max 0.042543090 RMS 0.018878663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030740161 RMS 0.012853080 Search for a local minimum. Step number 18 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 15 17 18 16 ITU= 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98840. Iteration 1 RMS(Cart)= 0.07035323 RMS(Int)= 0.01004149 Iteration 2 RMS(Cart)= 0.00852760 RMS(Int)= 0.00014842 Iteration 3 RMS(Cart)= 0.00010653 RMS(Int)= 0.00007970 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00547 0.02431 0.06149 0.00000 0.06149 2.06696 R2 2.60860 0.02630 0.08887 0.00000 0.08887 2.69747 R3 2.80913 -0.01468 -0.11113 0.00000 -0.11110 2.69804 R4 2.05866 0.00782 0.02797 0.00000 0.02797 2.08663 R5 2.52507 -0.00455 -0.00991 0.00000 -0.00993 2.51515 R6 2.07234 -0.01078 -0.03426 0.00000 -0.03426 2.03808 R7 2.66208 -0.01242 -0.03723 0.00000 -0.03722 2.62486 R8 2.04572 -0.00255 -0.00775 0.00000 -0.00775 2.03797 R9 2.56810 0.02742 0.05785 0.00000 0.05783 2.62593 A1 1.75986 0.02261 0.15237 0.00000 0.15235 1.91221 A2 1.89610 0.00072 0.01817 0.00000 0.01820 1.91430 A3 1.94344 -0.00129 -0.01029 0.00000 -0.01032 1.93313 A4 1.88786 -0.01021 -0.00845 0.00000 -0.00841 1.87945 A5 2.01598 -0.00421 -0.10554 0.00000 -0.10548 1.91050 A6 1.94906 -0.00517 -0.03565 0.00000 -0.03560 1.91346 A7 2.24273 0.01145 0.07116 0.00000 0.07117 2.31391 A8 1.99875 -0.01664 -0.06908 0.00000 -0.06910 1.92964 A9 2.04107 0.00537 -0.00158 0.00000 -0.00157 2.03950 A10 2.24396 0.00044 0.07102 0.00000 0.07122 2.31518 A11 1.86804 0.01459 0.06031 0.00000 0.06042 1.92845 A12 2.14623 -0.01312 -0.10890 0.00000 -0.10873 2.03750 A13 1.87458 -0.01407 -0.05801 0.00000 -0.05804 1.81654 A14 1.69996 0.03074 0.11689 0.00000 0.11690 1.81685 D1 2.36313 -0.00361 0.01700 0.00000 0.01694 2.38007 D2 0.37508 -0.01083 -0.07611 0.00000 -0.07610 0.29898 D3 -1.82333 0.00771 0.04315 0.00000 0.04319 -1.78014 D4 -2.29333 -0.01506 -0.08159 0.00000 -0.08161 -2.37495 D5 -0.39742 0.00654 0.10230 0.00000 0.10223 -0.29519 D6 1.83968 -0.01050 -0.05759 0.00000 -0.05764 1.78204 D7 0.17373 -0.00283 -0.22151 0.00000 -0.22143 -0.04770 D8 3.07906 0.00459 0.08775 0.00000 0.08774 -3.11638 D9 -3.00766 0.00285 -0.20018 0.00000 -0.20002 3.07551 D10 -0.10233 0.01027 0.10908 0.00000 0.10916 0.00683 D11 0.30469 -0.00853 -0.12448 0.00000 -0.12449 0.18019 D12 -2.87185 -0.00332 -0.10480 0.00000 -0.10472 -2.97657 D13 -0.17673 0.00008 -0.01402 0.00000 -0.01404 -0.19078 D14 2.74495 0.00896 0.26560 0.00000 0.26590 3.01085 Item Value Threshold Converged? Maximum Force 0.030740 0.000450 NO RMS Force 0.012853 0.000300 NO Maximum Displacement 0.188702 0.001800 NO RMS Displacement 0.073727 0.001200 NO Predicted change in Energy=-1.576489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036832 -0.097748 0.590360 2 6 0 -1.047808 0.588345 0.247600 3 6 0 -0.995484 -0.702914 -0.070776 4 1 0 1.613569 -0.296563 1.498227 5 1 0 -1.825745 1.330296 0.161041 6 1 0 -1.726699 -1.386873 -0.471495 7 8 0 0.240469 -1.238439 0.270652 8 8 0 0.151913 1.000207 0.813645 9 1 0 1.706993 0.132169 -0.256562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221245 0.000000 3 C 2.221179 1.330958 0.000000 4 H 1.093790 3.070839 3.071490 0.000000 5 H 3.227688 1.078504 2.208396 4.032817 0.000000 6 H 3.229007 2.208954 1.078449 4.028148 2.791580 7 O 1.427439 2.235470 1.389582 2.068689 3.298431 8 O 1.427740 1.389017 2.235921 2.070435 2.108550 9 H 1.104198 2.837464 2.834654 1.808818 3.753684 6 7 8 9 6 H 0.000000 7 O 2.107739 0.000000 8 O 3.298321 2.305259 0.000000 9 H 3.760842 2.075383 2.077765 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136630 -0.001499 -0.087696 2 6 0 0.982538 -0.664319 -0.026648 3 6 0 0.980964 0.666625 -0.032540 4 1 0 -1.936438 -0.000753 0.658415 5 1 0 1.775541 -1.393324 -0.080213 6 1 0 1.773080 1.398139 -0.054711 7 8 0 -0.315168 1.152112 0.091090 8 8 0 -0.312166 -1.153144 0.092346 9 1 0 -1.554743 -0.000640 -1.109671 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9592208 8.5483784 4.5366293 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6246853269 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000033 0.000848 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993766 0.000660 0.002525 -0.111454 Ang= 12.80 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110442802 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002072414 -0.000357972 0.000722468 2 6 -0.000037860 -0.000500087 -0.001528280 3 6 -0.000352952 0.000368315 0.001260278 4 1 0.000241018 0.000206545 -0.000052167 5 1 -0.000216280 -0.000275333 0.000519185 6 1 0.000033054 0.000379259 -0.000563785 7 8 -0.000976909 0.000508022 -0.000056828 8 8 -0.000341570 -0.000580520 -0.000388749 9 1 -0.000420915 0.000251771 0.000087878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072414 RMS 0.000677901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319329 RMS 0.000433831 Search for a local minimum. Step number 19 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 14 15 17 18 16 19 ITU= 0 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.01027 0.01298 0.02565 0.08544 Eigenvalues --- 0.09270 0.11918 0.12694 0.14999 0.15915 Eigenvalues --- 0.18222 0.20988 0.25638 0.32189 0.33873 Eigenvalues --- 0.34734 0.37394 0.37609 0.43519 0.56086 Eigenvalues --- 0.66000 RFO step: Lambda=-8.24228445D-05 EMin= 1.48437565D-03 Quartic linear search produced a step of 0.00393. Iteration 1 RMS(Cart)= 0.01783573 RMS(Int)= 0.00027122 Iteration 2 RMS(Cart)= 0.00032458 RMS(Int)= 0.00006739 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 0.00005 0.00000 -0.00067 -0.00067 2.06629 R2 2.69747 0.00056 0.00000 0.00439 0.00436 2.70183 R3 2.69804 0.00016 0.00001 0.00088 0.00088 2.69892 R4 2.08663 -0.00027 0.00000 -0.00063 -0.00063 2.08600 R5 2.51515 -0.00127 0.00000 -0.00210 -0.00207 2.51307 R6 2.03808 -0.00008 0.00000 0.00140 0.00140 2.03948 R7 2.62486 0.00029 0.00000 0.00036 0.00038 2.62524 R8 2.03797 -0.00005 0.00000 0.00026 0.00026 2.03823 R9 2.62593 0.00008 0.00000 -0.00244 -0.00245 2.62348 A1 1.91221 0.00069 -0.00001 0.00503 0.00512 1.91733 A2 1.91430 0.00040 0.00000 0.00996 0.01000 1.92430 A3 1.93313 0.00001 0.00000 0.00113 0.00113 1.93426 A4 1.87945 -0.00132 0.00000 -0.00998 -0.01014 1.86931 A5 1.91050 0.00035 0.00001 -0.00012 -0.00019 1.91031 A6 1.91346 -0.00016 0.00000 -0.00632 -0.00632 1.90714 A7 2.31391 -0.00006 0.00000 -0.00330 -0.00327 2.31064 A8 1.92964 -0.00011 0.00000 0.00210 0.00202 1.93166 A9 2.03950 0.00017 0.00000 0.00121 0.00124 2.04075 A10 2.31518 -0.00025 0.00000 -0.00056 -0.00054 2.31464 A11 1.92845 -0.00004 0.00000 -0.00572 -0.00585 1.92260 A12 2.03750 0.00031 0.00001 0.00708 0.00712 2.04462 A13 1.81654 0.00073 0.00000 0.00273 0.00250 1.81905 A14 1.81685 0.00078 -0.00001 -0.00057 -0.00070 1.81615 D1 2.38007 -0.00012 0.00000 0.04367 0.04366 2.42374 D2 0.29898 -0.00022 0.00000 0.03471 0.03473 0.33371 D3 -1.78014 0.00054 0.00000 0.04818 0.04821 -1.73193 D4 -2.37495 -0.00011 0.00000 -0.03220 -0.03212 -2.40706 D5 -0.29519 0.00017 0.00000 -0.02639 -0.02633 -0.32151 D6 1.78204 -0.00027 0.00000 -0.03593 -0.03586 1.74619 D7 -0.04770 0.00056 0.00001 0.02786 0.02787 -0.01983 D8 -3.11638 0.00024 0.00000 0.01342 0.01342 -3.10296 D9 3.07551 0.00021 0.00001 0.02776 0.02772 3.10323 D10 0.00683 -0.00011 0.00000 0.01332 0.01327 0.02010 D11 0.18019 0.00014 0.00001 0.00960 0.00967 0.18986 D12 -2.97657 -0.00015 0.00001 0.00947 0.00948 -2.96708 D13 -0.19078 0.00005 0.00000 -0.03013 -0.03015 -0.22093 D14 3.01085 -0.00019 -0.00001 -0.04177 -0.04185 2.96900 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.055339 0.001800 NO RMS Displacement 0.017818 0.001200 NO Predicted change in Energy=-4.147449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037796 -0.098670 0.597346 2 6 0 -1.046124 0.586373 0.248709 3 6 0 -0.995960 -0.703929 -0.069304 4 1 0 1.638129 -0.291039 1.490761 5 1 0 -1.823375 1.329221 0.154738 6 1 0 -1.720178 -1.379548 -0.496381 7 8 0 0.230120 -1.240330 0.299936 8 8 0 0.149655 0.996425 0.824809 9 1 0 1.683975 0.129978 -0.267923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221160 0.000000 3 C 2.224168 1.329860 0.000000 4 H 1.093433 3.085087 3.089127 0.000000 5 H 3.228169 1.079246 2.206470 4.048729 0.000000 6 H 3.231611 2.207794 1.078586 4.051150 2.787837 7 O 1.429748 2.228961 1.388286 2.074055 3.292494 8 O 1.428204 1.389216 2.236756 2.077646 2.110117 9 H 1.103866 2.815785 2.813699 1.808957 3.730728 6 7 8 9 6 H 0.000000 7 O 2.111201 0.000000 8 O 3.299556 2.298922 0.000000 9 H 3.730834 2.076993 2.073387 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138219 0.023850 -0.097376 2 6 0 0.965804 -0.684282 -0.025326 3 6 0 0.996546 0.645173 -0.036878 4 1 0 -1.961091 0.044778 0.622373 5 1 0 1.743694 -1.430546 -0.077766 6 1 0 1.805757 1.356588 -0.086023 7 8 0 -0.287048 1.154632 0.105161 8 8 0 -0.339368 -1.143686 0.098751 9 1 0 -1.521823 0.033172 -1.132402 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9408242 8.5715304 4.5461983 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6697793931 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000005 0.001445 0.011422 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110420266 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002130332 -0.000873025 -0.001467986 2 6 -0.000824972 0.001920264 -0.001972492 3 6 0.000277440 0.000829651 0.001485921 4 1 -0.000790593 0.000178933 0.000275122 5 1 0.000427228 -0.000285054 0.000432710 6 1 0.000133212 -0.000045658 0.000344664 7 8 0.002815093 -0.001255142 -0.000245457 8 8 -0.000069150 -0.000351800 0.001260973 9 1 0.000162072 -0.000118169 -0.000113456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815093 RMS 0.001077410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720082 RMS 0.000714457 Search for a local minimum. Step number 20 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 17 18 16 19 20 DE= 2.25D-05 DEPred=-4.15D-05 R=-5.43D-01 Trust test=-5.43D-01 RLast= 1.17D-01 DXMaxT set to 2.31D-01 ITU= -1 0 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.01136 0.01584 0.03727 0.08670 Eigenvalues --- 0.09279 0.11705 0.12767 0.14838 0.16015 Eigenvalues --- 0.21234 0.24330 0.27036 0.31384 0.33940 Eigenvalues --- 0.35376 0.37389 0.37588 0.45900 0.55145 Eigenvalues --- 0.66244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-4.13209464D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38927 0.61073 Iteration 1 RMS(Cart)= 0.01266458 RMS(Int)= 0.00014707 Iteration 2 RMS(Cart)= 0.00015587 RMS(Int)= 0.00004966 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06629 -0.00024 0.00041 -0.00061 -0.00020 2.06609 R2 2.70183 -0.00163 -0.00266 -0.00076 -0.00345 2.69838 R3 2.69892 0.00009 -0.00054 0.00159 0.00106 2.69998 R4 2.08600 0.00016 0.00038 -0.00082 -0.00043 2.08557 R5 2.51307 0.00061 0.00127 -0.00111 0.00016 2.51324 R6 2.03948 -0.00054 -0.00086 -0.00057 -0.00142 2.03806 R7 2.62524 -0.00059 -0.00023 0.00029 0.00008 2.62532 R8 2.03823 -0.00020 -0.00016 -0.00021 -0.00037 2.03786 R9 2.62348 0.00098 0.00150 -0.00017 0.00130 2.62478 A1 1.91733 -0.00081 -0.00313 0.00201 -0.00113 1.91620 A2 1.92430 -0.00093 -0.00611 -0.00168 -0.00780 1.91651 A3 1.93426 0.00037 -0.00069 0.00155 0.00086 1.93512 A4 1.86931 0.00165 0.00619 -0.00105 0.00514 1.87445 A5 1.91031 -0.00008 0.00011 0.00041 0.00056 1.91087 A6 1.90714 -0.00016 0.00386 -0.00134 0.00253 1.90968 A7 2.31064 0.00074 0.00200 0.00102 0.00284 2.31348 A8 1.93166 -0.00100 -0.00123 -0.00174 -0.00307 1.92859 A9 2.04075 0.00025 -0.00076 0.00023 -0.00070 2.04005 A10 2.31464 -0.00048 0.00033 -0.00171 -0.00137 2.31327 A11 1.92260 0.00128 0.00357 0.00189 0.00549 1.92809 A12 2.04462 -0.00078 -0.00435 0.00050 -0.00384 2.04078 A13 1.81905 -0.00172 -0.00153 0.00093 -0.00062 1.81842 A14 1.81615 -0.00028 0.00043 0.00086 0.00135 1.81750 D1 2.42374 -0.00059 -0.02667 -0.00667 -0.03334 2.39040 D2 0.33371 0.00000 -0.02121 -0.00516 -0.02637 0.30734 D3 -1.73193 -0.00070 -0.02944 -0.00319 -0.03263 -1.76456 D4 -2.40706 -0.00022 0.01962 -0.00259 0.01702 -2.39004 D5 -0.32151 -0.00073 0.01608 -0.00173 0.01434 -0.30718 D6 1.74619 0.00002 0.02190 -0.00256 0.01931 1.76550 D7 -0.01983 0.00029 -0.01702 0.03740 0.02040 0.00057 D8 -3.10296 0.00010 -0.00820 0.02220 0.01401 -3.08895 D9 3.10323 -0.00043 -0.01693 0.00325 -0.01365 3.08957 D10 0.02010 -0.00062 -0.00810 -0.01196 -0.02004 0.00005 D11 0.18986 0.00047 -0.00590 0.00830 0.00235 0.19221 D12 -2.96708 -0.00011 -0.00579 -0.01998 -0.02573 -2.99281 D13 -0.22093 0.00045 0.01842 0.01003 0.02848 -0.19245 D14 2.96900 0.00030 0.02556 -0.00245 0.02317 2.99217 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.035653 0.001800 NO RMS Displacement 0.012671 0.001200 NO Predicted change in Energy=-5.941391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038313 -0.099335 0.593046 2 6 0 -1.045406 0.589517 0.240200 3 6 0 -0.996038 -0.703251 -0.068137 4 1 0 1.621392 -0.293091 1.497394 5 1 0 -1.828087 1.327750 0.165577 6 1 0 -1.724517 -1.382597 -0.481333 7 8 0 0.236868 -1.239209 0.281069 8 8 0 0.151454 0.998705 0.814773 9 1 0 1.700060 0.129990 -0.259898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222814 0.000000 3 C 2.222716 1.329947 0.000000 4 H 1.093329 3.077555 3.077346 0.000000 5 H 3.230410 1.078493 2.207237 4.037297 0.000000 6 H 3.230215 2.207042 1.078389 4.037016 2.788405 7 O 1.427921 2.233861 1.388976 2.071592 3.296461 8 O 1.428767 1.389259 2.234485 2.072541 2.109101 9 H 1.103636 2.828223 2.828429 1.809216 3.750130 6 7 8 9 6 H 0.000000 7 O 2.109230 0.000000 8 O 3.296931 2.302259 0.000000 9 H 3.750291 2.075640 2.075515 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138349 0.000462 -0.090418 2 6 0 0.981698 -0.664974 -0.031264 3 6 0 0.981885 0.664973 -0.031271 4 1 0 -1.945351 0.000897 0.647223 5 1 0 1.775284 -1.394435 -0.066707 6 1 0 1.775734 1.393970 -0.067177 7 8 0 -0.313152 1.150935 0.095106 8 8 0 -0.313505 -1.151323 0.095050 9 1 0 -1.543817 -0.000089 -1.116872 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9465107 8.5637921 4.5400383 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6464217919 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000032 -0.000971 -0.010764 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110476595 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474614 0.000328819 -0.000240969 2 6 -0.000107631 0.000158596 0.000178862 3 6 -0.000133721 0.000089088 0.000102199 4 1 0.000011758 0.000000704 0.000148858 5 1 0.000091764 -0.000020348 -0.000113283 6 1 0.000071270 -0.000007702 -0.000100095 7 8 0.000265912 -0.000362271 0.000051910 8 8 0.000209770 -0.000162213 0.000076991 9 1 0.000065493 -0.000024672 -0.000104474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474614 RMS 0.000177666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264017 RMS 0.000101345 Search for a local minimum. Step number 21 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 17 18 16 19 20 21 DE= -5.63D-05 DEPred=-5.94D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 3.8855D-01 2.5341D-01 Trust test= 9.48D-01 RLast= 8.45D-02 DXMaxT set to 2.53D-01 ITU= 1 -1 0 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00180 0.01072 0.01799 0.03599 0.08502 Eigenvalues --- 0.09277 0.11943 0.12816 0.14866 0.16011 Eigenvalues --- 0.21305 0.24008 0.27364 0.32034 0.33924 Eigenvalues --- 0.35348 0.37328 0.37604 0.45545 0.55460 Eigenvalues --- 0.66482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.15478985D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88215 0.05030 0.06756 Iteration 1 RMS(Cart)= 0.00753273 RMS(Int)= 0.00004117 Iteration 2 RMS(Cart)= 0.00004968 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06609 0.00013 0.00007 -0.00006 0.00001 2.06610 R2 2.69838 0.00003 0.00011 -0.00068 -0.00056 2.69781 R3 2.69998 -0.00024 -0.00018 -0.00183 -0.00202 2.69796 R4 2.08557 0.00011 0.00009 0.00085 0.00094 2.08651 R5 2.51324 0.00012 0.00012 0.00040 0.00052 2.51376 R6 2.03806 -0.00007 0.00007 -0.00034 -0.00027 2.03779 R7 2.62532 -0.00005 -0.00004 0.00026 0.00022 2.62554 R8 2.03786 0.00000 0.00003 -0.00006 -0.00003 2.03783 R9 2.62478 0.00016 0.00001 0.00110 0.00111 2.62590 A1 1.91620 -0.00009 -0.00021 -0.00002 -0.00023 1.91597 A2 1.91651 -0.00014 0.00024 -0.00073 -0.00047 1.91603 A3 1.93512 0.00004 -0.00018 0.00139 0.00121 1.93632 A4 1.87445 0.00026 0.00008 0.00051 0.00055 1.87500 A5 1.91087 -0.00007 -0.00005 -0.00113 -0.00117 1.90970 A6 1.90968 0.00001 0.00013 -0.00005 0.00009 1.90977 A7 2.31348 0.00002 -0.00011 0.00041 0.00033 2.31380 A8 1.92859 -0.00003 0.00023 -0.00141 -0.00119 1.92740 A9 2.04005 0.00002 0.00000 0.00099 0.00101 2.04106 A10 2.31327 0.00002 0.00020 -0.00022 -0.00001 2.31325 A11 1.92809 0.00007 -0.00025 0.00056 0.00030 1.92839 A12 2.04078 -0.00008 -0.00003 -0.00003 -0.00005 2.04073 A13 1.81842 -0.00026 -0.00010 -0.00355 -0.00368 1.81475 A14 1.81750 -0.00005 -0.00011 -0.00201 -0.00217 1.81533 D1 2.39040 -0.00001 0.00098 0.01435 0.01532 2.40572 D2 0.30734 0.00006 0.00076 0.01493 0.01569 0.32304 D3 -1.76456 -0.00007 0.00059 0.01532 0.01591 -1.74865 D4 -2.39004 -0.00004 0.00016 -0.01637 -0.01620 -2.40625 D5 -0.30718 -0.00008 0.00009 -0.01650 -0.01642 -0.32360 D6 1.76550 0.00000 0.00015 -0.01759 -0.01746 1.74804 D7 0.00057 -0.00001 -0.00429 0.00586 0.00157 0.00214 D8 -3.08895 -0.00010 -0.00256 -0.00199 -0.00455 -3.09350 D9 3.08957 0.00011 -0.00026 0.00556 0.00531 3.09488 D10 0.00005 0.00003 0.00147 -0.00228 -0.00081 -0.00076 D11 0.19221 0.00000 -0.00093 0.01139 0.01045 0.20265 D12 -2.99281 0.00010 0.00239 0.01114 0.01352 -2.97929 D13 -0.19245 -0.00001 -0.00132 -0.00770 -0.00901 -0.20146 D14 2.99217 -0.00009 0.00010 -0.01418 -0.01407 2.97810 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.021604 0.001800 NO RMS Displacement 0.007547 0.001200 NO Predicted change in Energy=-3.851990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036262 -0.099613 0.594422 2 6 0 -1.044539 0.589600 0.241652 3 6 0 -0.995012 -0.703548 -0.066261 4 1 0 1.628298 -0.291436 1.493350 5 1 0 -1.824285 1.329865 0.158909 6 1 0 -1.720307 -1.380818 -0.488331 7 8 0 0.235384 -1.241724 0.290644 8 8 0 0.149612 0.995505 0.824413 9 1 0 1.688627 0.130649 -0.266106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220179 0.000000 3 C 2.219755 1.330224 0.000000 4 H 1.093332 3.080102 3.079607 0.000000 5 H 3.227352 1.078351 2.207524 4.040999 0.000000 6 H 3.226842 2.207279 1.078374 4.040664 2.788822 7 O 1.427622 2.234805 1.389564 2.071174 3.297372 8 O 1.427700 1.389377 2.233886 2.071281 2.109730 9 H 1.104133 2.817562 2.817400 1.810382 3.736216 6 7 8 9 6 H 0.000000 7 O 2.109710 0.000000 8 O 3.296484 2.301622 0.000000 9 H 3.735606 2.074920 2.075036 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135979 -0.003338 -0.095709 2 6 0 0.983179 -0.662360 -0.032030 3 6 0 0.978895 0.667856 -0.031531 4 1 0 -1.951959 -0.005799 0.631989 5 1 0 1.778548 -1.389298 -0.074357 6 1 0 1.769894 1.399511 -0.075032 7 8 0 -0.317686 1.150006 0.099989 8 8 0 -0.310475 -1.151604 0.100138 9 1 0 -1.527766 -0.004577 -1.127993 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9571388 8.5590082 4.5455741 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6850846517 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.000689 -0.001573 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110478125 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364076 0.000044735 0.000018891 2 6 0.000082210 -0.000203609 0.000002197 3 6 -0.000102836 -0.000050780 -0.000200974 4 1 -0.000006216 0.000023217 -0.000021060 5 1 -0.000039741 0.000005923 0.000025682 6 1 -0.000041334 -0.000040361 0.000058357 7 8 -0.000271969 0.000115340 -0.000007329 8 8 0.000004783 0.000115374 0.000048170 9 1 0.000011028 -0.000009838 0.000076067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364076 RMS 0.000114778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218712 RMS 0.000084283 Search for a local minimum. Step number 22 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 17 18 16 19 20 21 22 DE= -1.53D-06 DEPred=-3.85D-06 R= 3.97D-01 Trust test= 3.97D-01 RLast= 4.72D-02 DXMaxT set to 2.53D-01 ITU= 0 1 -1 0 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00245 0.01108 0.02067 0.03580 0.08448 Eigenvalues --- 0.09273 0.11894 0.12823 0.14864 0.16009 Eigenvalues --- 0.21375 0.24484 0.30332 0.31926 0.33954 Eigenvalues --- 0.35341 0.37346 0.37616 0.45732 0.55504 Eigenvalues --- 0.67050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-5.49209648D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59632 0.35362 0.02177 0.02829 Iteration 1 RMS(Cart)= 0.00307626 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00002 0.00003 0.00009 0.00012 2.06622 R2 2.69781 0.00020 0.00028 0.00054 0.00082 2.69864 R3 2.69796 0.00006 0.00074 -0.00018 0.00056 2.69852 R4 2.08651 -0.00005 -0.00034 0.00003 -0.00031 2.08619 R5 2.51376 -0.00006 -0.00016 -0.00003 -0.00020 2.51356 R6 2.03779 0.00003 0.00014 -0.00006 0.00008 2.03787 R7 2.62554 0.00015 -0.00010 0.00011 0.00001 2.62555 R8 2.03783 0.00003 0.00002 0.00002 0.00004 2.03787 R9 2.62590 -0.00006 -0.00045 0.00014 -0.00031 2.62559 A1 1.91597 0.00008 0.00000 -0.00003 -0.00003 1.91594 A2 1.91603 0.00002 0.00030 -0.00055 -0.00025 1.91578 A3 1.93632 -0.00003 -0.00056 0.00006 -0.00050 1.93583 A4 1.87500 -0.00020 -0.00019 -0.00012 -0.00030 1.87470 A5 1.90970 0.00006 0.00045 0.00022 0.00067 1.91037 A6 1.90977 0.00007 0.00002 0.00042 0.00043 1.91020 A7 2.31380 -0.00007 -0.00018 -0.00010 -0.00027 2.31353 A8 1.92740 0.00013 0.00058 0.00012 0.00071 1.92811 A9 2.04106 -0.00005 -0.00041 -0.00003 -0.00043 2.04062 A10 2.31325 0.00008 0.00009 0.00016 0.00025 2.31351 A11 1.92839 -0.00016 -0.00023 -0.00011 -0.00033 1.92806 A12 2.04073 0.00007 0.00001 -0.00004 -0.00003 2.04071 A13 1.81475 0.00022 0.00144 0.00003 0.00148 1.81623 A14 1.81533 0.00001 0.00083 0.00006 0.00090 1.81624 D1 2.40572 -0.00003 -0.00575 -0.00079 -0.00654 2.39918 D2 0.32304 0.00002 -0.00600 -0.00004 -0.00604 0.31700 D3 -1.74865 0.00002 -0.00615 -0.00059 -0.00675 -1.75540 D4 -2.40625 0.00005 0.00660 0.00032 0.00692 -2.39933 D5 -0.32360 0.00004 0.00666 -0.00010 0.00656 -0.31704 D6 1.74804 0.00003 0.00709 0.00032 0.00742 1.75546 D7 0.00214 -0.00003 -0.00244 0.00031 -0.00214 0.00000 D8 -3.09350 0.00005 0.00076 -0.00013 0.00063 -3.09287 D9 3.09488 -0.00006 -0.00224 0.00016 -0.00208 3.09280 D10 -0.00076 0.00002 0.00096 -0.00027 0.00068 -0.00008 D11 0.20265 0.00001 -0.00461 0.00027 -0.00433 0.19832 D12 -2.97929 -0.00003 -0.00444 0.00015 -0.00429 -2.98358 D13 -0.20146 -0.00003 0.00306 0.00021 0.00327 -0.19819 D14 2.97810 0.00003 0.00570 -0.00016 0.00554 2.98364 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009401 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-1.062131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037181 -0.099331 0.593689 2 6 0 -1.044964 0.589398 0.241491 3 6 0 -0.995647 -0.703502 -0.067049 4 1 0 1.625402 -0.291889 1.495039 5 1 0 -1.825605 1.329065 0.161343 6 1 0 -1.722225 -1.381643 -0.485555 7 8 0 0.235862 -1.240812 0.286671 8 8 0 0.150432 0.996710 0.820716 9 1 0 1.693602 0.130483 -0.263654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221197 0.000000 3 C 2.221257 1.330120 0.000000 4 H 1.093395 3.078782 3.078869 0.000000 5 H 3.228433 1.078392 2.207333 4.039267 0.000000 6 H 3.228531 2.207325 1.078397 4.039421 2.788746 7 O 1.428058 2.234329 1.389400 2.071576 3.296910 8 O 1.427995 1.389380 2.234355 2.071408 2.109492 9 H 1.103967 2.822325 2.822453 1.809986 3.741930 6 7 8 9 6 H 0.000000 7 O 2.109566 0.000000 8 O 3.296931 2.301957 0.000000 9 H 3.742144 2.075648 2.075471 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137010 0.000386 -0.093706 2 6 0 0.981146 -0.665397 -0.031536 3 6 0 0.981662 0.664722 -0.031504 4 1 0 -1.949141 0.000582 0.638384 5 1 0 1.774198 -1.395026 -0.072042 6 1 0 1.775302 1.393720 -0.071978 7 8 0 -0.313355 1.151107 0.098083 8 8 0 -0.314193 -1.150849 0.098122 9 1 0 -1.534762 0.000393 -1.123529 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518400 8.5603802 4.5429755 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6618764351 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.000299 0.001678 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479138 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019419 -0.000005669 0.000025186 2 6 -0.000019811 -0.000011332 -0.000004791 3 6 0.000001954 0.000027304 0.000001392 4 1 0.000006207 -0.000012255 -0.000011801 5 1 -0.000002707 0.000003563 0.000000733 6 1 0.000006403 -0.000006120 -0.000000417 7 8 0.000037583 0.000027247 -0.000001039 8 8 0.000009680 -0.000002817 -0.000012412 9 1 -0.000019889 -0.000019921 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037583 RMS 0.000014882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047529 RMS 0.000012178 Search for a local minimum. Step number 23 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 17 18 16 19 20 21 22 23 DE= -1.01D-06 DEPred=-1.06D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 4.2619D-01 5.7333D-02 Trust test= 9.54D-01 RLast= 1.91D-02 DXMaxT set to 2.53D-01 ITU= 1 0 1 -1 0 0 -1 0 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00253 0.01125 0.01971 0.03612 0.09178 Eigenvalues --- 0.09356 0.11765 0.12865 0.14874 0.15999 Eigenvalues --- 0.21220 0.24614 0.31231 0.31971 0.33858 Eigenvalues --- 0.35371 0.37338 0.37601 0.45839 0.55502 Eigenvalues --- 0.66615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.29400028D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73305 0.16399 0.08865 0.00701 0.00729 Iteration 1 RMS(Cart)= 0.00011880 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 0.00000 -0.00002 0.00001 -0.00001 2.06621 R2 2.69864 -0.00005 -0.00014 -0.00003 -0.00017 2.69847 R3 2.69852 0.00000 0.00004 -0.00005 -0.00001 2.69850 R4 2.08619 -0.00002 0.00000 -0.00004 -0.00004 2.08616 R5 2.51356 -0.00001 0.00001 -0.00002 -0.00001 2.51355 R6 2.03787 0.00000 0.00002 -0.00001 0.00001 2.03787 R7 2.62555 0.00001 -0.00003 0.00004 0.00002 2.62556 R8 2.03787 0.00000 -0.00001 0.00001 0.00000 2.03788 R9 2.62559 0.00001 -0.00003 0.00004 0.00001 2.62560 A1 1.91594 -0.00001 0.00001 0.00001 0.00002 1.91596 A2 1.91578 0.00002 0.00015 0.00001 0.00016 1.91594 A3 1.93583 0.00000 -0.00001 0.00001 0.00000 1.93583 A4 1.87470 0.00001 0.00002 -0.00001 0.00002 1.87472 A5 1.91037 -0.00003 -0.00006 -0.00014 -0.00020 1.91016 A6 1.91020 0.00000 -0.00011 0.00011 0.00000 1.91020 A7 2.31353 0.00001 0.00002 0.00001 0.00003 2.31356 A8 1.92811 -0.00001 -0.00004 -0.00001 -0.00004 1.92807 A9 2.04062 0.00001 0.00001 0.00000 0.00001 2.04064 A10 2.31351 0.00001 -0.00004 0.00009 0.00005 2.31355 A11 1.92806 0.00001 0.00002 -0.00003 0.00000 1.92805 A12 2.04071 -0.00001 0.00001 -0.00007 -0.00005 2.04066 A13 1.81623 0.00000 -0.00003 0.00003 0.00000 1.81623 A14 1.81624 0.00000 -0.00003 0.00002 -0.00001 1.81623 D1 2.39918 0.00002 0.00033 -0.00001 0.00032 2.39950 D2 0.31700 -0.00001 0.00012 -0.00002 0.00010 0.31710 D3 -1.75540 0.00000 0.00028 -0.00008 0.00020 -1.75520 D4 -2.39933 0.00000 -0.00019 0.00001 -0.00018 -2.39951 D5 -0.31704 0.00001 -0.00007 0.00002 -0.00005 -0.31709 D6 1.75546 -0.00002 -0.00020 -0.00008 -0.00028 1.75518 D7 0.00000 0.00000 -0.00009 0.00004 -0.00004 -0.00004 D8 -3.09287 0.00000 0.00000 0.00004 0.00004 -3.09283 D9 3.09280 0.00000 0.00000 0.00000 0.00001 3.09281 D10 -0.00008 0.00000 0.00009 0.00000 0.00009 0.00001 D11 0.19832 -0.00001 -0.00002 -0.00001 -0.00003 0.19829 D12 -2.98358 -0.00001 0.00005 -0.00004 0.00001 -2.98357 D13 -0.19819 0.00000 -0.00013 0.00001 -0.00012 -0.19831 D14 2.98364 0.00000 -0.00006 0.00001 -0.00005 2.98359 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.648055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4281 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.104 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,7) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.7753 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7661 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.9147 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.4124 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.4461 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5555 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4727 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5541 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.4695 -DE/DX = 0.0 ! ! A12 A(6,3,7) 116.9238 -DE/DX = 0.0 ! ! A13 A(1,7,3) 104.0623 -DE/DX = 0.0 ! ! A14 A(1,8,2) 104.0627 -DE/DX = 0.0 ! ! D1 D(4,1,7,3) 137.4631 -DE/DX = 0.0 ! ! D2 D(8,1,7,3) 18.1625 -DE/DX = 0.0 ! ! D3 D(9,1,7,3) -100.5768 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -137.4713 -DE/DX = 0.0 ! ! D5 D(7,1,8,2) -18.1649 -DE/DX = 0.0 ! ! D6 D(9,1,8,2) 100.5807 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,2,3,7) -177.2086 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2044 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) -0.0044 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.363 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9465 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) -11.3556 -DE/DX = 0.0 ! ! D14 D(6,3,7,1) 170.9501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037181 -0.099331 0.593689 2 6 0 -1.044964 0.589398 0.241491 3 6 0 -0.995647 -0.703502 -0.067049 4 1 0 1.625402 -0.291889 1.495039 5 1 0 -1.825605 1.329065 0.161343 6 1 0 -1.722225 -1.381643 -0.485555 7 8 0 0.235862 -1.240812 0.286671 8 8 0 0.150432 0.996710 0.820716 9 1 0 1.693602 0.130483 -0.263654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221197 0.000000 3 C 2.221257 1.330120 0.000000 4 H 1.093395 3.078782 3.078869 0.000000 5 H 3.228433 1.078392 2.207333 4.039267 0.000000 6 H 3.228531 2.207325 1.078397 4.039421 2.788746 7 O 1.428058 2.234329 1.389400 2.071576 3.296910 8 O 1.427995 1.389380 2.234355 2.071408 2.109492 9 H 1.103967 2.822325 2.822453 1.809986 3.741930 6 7 8 9 6 H 0.000000 7 O 2.109566 0.000000 8 O 3.296931 2.301957 0.000000 9 H 3.742144 2.075648 2.075471 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137010 0.000386 -0.093706 2 6 0 0.981146 -0.665397 -0.031536 3 6 0 0.981662 0.664722 -0.031504 4 1 0 -1.949141 0.000582 0.638384 5 1 0 1.774198 -1.395026 -0.072042 6 1 0 1.775302 1.393720 -0.071978 7 8 0 -0.313355 1.151107 0.098083 8 8 0 -0.314193 -1.150849 0.098122 9 1 0 -1.534762 0.000393 -1.123529 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518400 8.5603802 4.5429755 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01365 -0.76947 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50516 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33771 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11560 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16676 0.19469 0.32418 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53320 0.54519 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83248 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05750 1.05965 1.15360 Alpha virt. eigenvalues -- 1.21343 1.28714 1.39392 1.44132 1.45429 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68542 1.71639 1.86125 Alpha virt. eigenvalues -- 1.91129 1.93712 1.97935 1.99317 2.06396 Alpha virt. eigenvalues -- 2.14246 2.18737 2.24265 2.26743 2.37795 Alpha virt. eigenvalues -- 2.42047 2.52269 2.55131 2.68951 2.71580 Alpha virt. eigenvalues -- 2.72855 2.86861 2.90454 3.10263 3.91135 Alpha virt. eigenvalues -- 4.02924 4.14597 4.29393 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00008 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00006 0.00026 0.00103 0.00016 0.00000 4 2PY 0.00041 -0.00009 0.00000 0.00000 0.00001 5 2PZ 0.00002 0.00009 0.00016 0.00008 0.00000 6 3S -0.00063 -0.00273 -0.01356 0.00268 0.00000 7 3PX -0.00017 -0.00074 -0.00058 0.00191 0.00000 8 3PY -0.00116 0.00027 0.00000 0.00000 0.00029 9 3PZ -0.00008 -0.00034 0.00043 -0.00030 0.00000 10 4XX 0.00004 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00008 0.00037 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00004 0.00000 0.00000 -0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 -0.00001 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70110 0.70286 17 2S -0.00011 0.00026 -0.00034 0.03423 0.03500 18 2PX 0.00024 -0.00026 -0.00006 -0.00078 -0.00077 19 2PY 0.00004 -0.00015 -0.00015 -0.00042 0.00010 20 2PZ -0.00002 0.00004 0.00000 0.00003 0.00006 21 3S 0.00145 -0.00153 0.00055 -0.00467 -0.01147 22 3PX -0.00148 0.00078 -0.00114 0.00018 -0.00015 23 3PY -0.00003 0.00053 0.00080 0.00012 -0.00280 24 3PZ 0.00013 -0.00012 -0.00001 0.00005 -0.00001 25 4XX -0.00010 0.00007 0.00018 -0.00651 -0.00618 26 4YY -0.00014 0.00001 -0.00001 -0.00658 -0.00629 27 4ZZ -0.00004 -0.00001 -0.00012 -0.00695 -0.00680 28 4XY -0.00001 0.00011 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70253 -0.70143 32 2S 0.00022 0.00018 -0.00034 0.03430 -0.03493 33 2PX -0.00033 -0.00013 -0.00006 -0.00078 0.00077 34 2PY 0.00010 0.00011 0.00015 0.00042 0.00010 35 2PZ 0.00004 0.00002 0.00000 0.00003 -0.00006 36 3S -0.00197 -0.00074 0.00055 -0.00470 0.01146 37 3PX 0.00167 0.00005 -0.00114 0.00018 0.00014 38 3PY -0.00026 -0.00046 -0.00080 -0.00011 -0.00280 39 3PZ -0.00017 -0.00006 -0.00001 0.00005 0.00001 40 4XX 0.00013 0.00002 0.00018 -0.00652 0.00616 41 4YY 0.00013 -0.00006 -0.00001 -0.00660 0.00627 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 43 4XY -0.00006 -0.00009 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00004 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00003 0.00013 0.00236 0.00035 0.00000 48 5 H 1S 0.00004 0.00011 0.00008 -0.00043 -0.00031 49 2S 0.00029 0.00005 0.00066 0.00115 0.00121 50 6 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00024 0.00017 0.00066 0.00115 -0.00120 52 7 O 1S 0.84225 0.52547 -0.00007 0.00004 0.00005 53 2S 0.02184 0.01373 0.00000 0.00043 -0.00011 54 2PX 0.00026 0.00014 0.00010 -0.00003 0.00003 55 2PY -0.00076 -0.00045 -0.00001 -0.00007 -0.00003 56 2PZ -0.00014 -0.00010 0.00001 -0.00004 -0.00001 57 3S 0.01112 0.00655 0.00124 -0.00178 -0.00048 58 3PX 0.00028 0.00004 -0.00058 -0.00030 0.00073 59 3PY -0.00031 -0.00026 0.00046 0.00099 -0.00019 60 3PZ -0.00010 0.00001 -0.00001 0.00034 -0.00005 61 4XX -0.00695 -0.00432 -0.00023 -0.00019 0.00051 62 4YY -0.00696 -0.00438 -0.00054 0.00014 0.00013 63 4ZZ -0.00692 -0.00426 0.00010 0.00040 -0.00019 64 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 65 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 66 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 67 8 O 1S -0.52546 0.84226 -0.00007 0.00004 -0.00005 68 2S -0.01358 0.02193 0.00000 0.00043 0.00011 69 2PX -0.00017 0.00024 0.00010 -0.00003 -0.00003 70 2PY -0.00049 0.00074 0.00001 0.00007 -0.00003 71 2PZ 0.00008 -0.00015 0.00001 -0.00004 0.00001 72 3S -0.00711 0.01077 0.00124 -0.00178 0.00048 73 3PX -0.00023 0.00016 -0.00058 -0.00030 -0.00074 74 3PY -0.00016 0.00037 -0.00046 -0.00099 -0.00019 75 3PZ 0.00009 -0.00003 -0.00001 0.00034 0.00005 76 4XX 0.00434 -0.00694 -0.00023 -0.00019 -0.00051 77 4YY 0.00433 -0.00699 -0.00054 0.00014 -0.00013 78 4ZZ 0.00434 -0.00687 0.00010 0.00040 0.00020 79 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 80 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 81 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 82 9 H 1S 0.00003 0.00013 -0.00007 -0.00024 0.00000 83 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01365 -0.76947 -0.65007 -0.61311 1 1 C 1S -0.08251 0.00000 0.11310 -0.12824 0.00004 2 2S 0.15887 0.00001 -0.23779 0.26936 -0.00008 3 2PX 0.08471 0.00005 0.01020 -0.08640 -0.00006 4 2PY -0.00005 0.12690 0.00001 -0.00003 -0.21808 5 2PZ 0.01565 0.00000 -0.01362 -0.02180 0.00002 6 3S 0.02884 0.00000 -0.16665 0.25460 -0.00008 7 3PX -0.01161 0.00000 0.01385 -0.03060 -0.00001 8 3PY 0.00001 0.00553 0.00000 -0.00001 -0.05636 9 3PZ -0.00605 0.00000 0.00129 -0.01576 0.00001 10 4XX 0.00705 0.00002 0.00797 -0.00235 -0.00001 11 4YY 0.00720 -0.00001 -0.00380 -0.01342 0.00002 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 0.02446 -0.00001 -0.00001 -0.01824 14 4XZ 0.00281 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 -0.00689 16 2 C 1S -0.05892 0.04449 -0.13165 -0.06782 0.09896 17 2S 0.10885 -0.08520 0.26497 0.13715 -0.20543 18 2PX -0.07565 0.07493 0.00346 0.11515 -0.00281 19 2PY 0.00971 0.04791 0.08111 0.16432 0.14871 20 2PZ 0.00606 -0.00653 0.00351 -0.01954 -0.00550 21 3S 0.03816 0.01288 0.17511 0.10883 -0.17890 22 3PX 0.00536 -0.03691 0.01209 0.03222 -0.02017 23 3PY -0.00230 0.02737 0.00854 0.02790 0.03954 24 3PZ -0.00109 0.00275 -0.00093 -0.00667 0.00049 25 4XX 0.01170 -0.01444 -0.00542 -0.01369 -0.00550 26 4YY -0.00128 0.00834 0.00771 0.00668 0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00252 -0.00745 -0.00278 -0.01215 0.00199 29 4XZ -0.00172 0.00202 -0.00111 0.00266 0.00224 30 4YZ -0.00059 0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05890 -0.04451 -0.13164 -0.06786 -0.09894 32 2S 0.10883 0.08524 0.26495 0.13725 0.20539 33 2PX -0.07564 -0.07491 0.00341 0.11502 0.00287 34 2PY -0.00967 0.04795 -0.08113 -0.16434 0.14878 35 2PZ 0.00606 0.00653 0.00350 -0.01954 0.00551 36 3S 0.03815 -0.01287 0.17510 0.10890 0.17888 37 3PX 0.00536 0.03693 0.01208 0.03221 0.02018 38 3PY 0.00230 0.02734 -0.00855 -0.02791 0.03955 39 3PZ -0.00108 -0.00275 -0.00093 -0.00667 -0.00049 40 4XX 0.01169 0.01443 -0.00542 -0.01368 0.00551 41 4YY -0.00127 -0.00833 0.00770 0.00667 -0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 -0.01076 43 4XY -0.00253 -0.00747 0.00279 0.01216 0.00198 44 4XZ -0.00171 -0.00201 -0.00111 0.00266 -0.00224 45 4YZ 0.00059 0.00085 0.00018 -0.00064 0.00082 46 4 H 1S 0.02422 0.00000 -0.07770 0.11915 -0.00003 47 2S 0.00245 0.00000 -0.01670 0.03984 -0.00001 48 5 H 1S 0.01198 -0.01358 0.07131 0.04542 -0.12900 49 2S -0.00529 0.01473 0.01203 0.01172 -0.05316 50 6 H 1S 0.01197 0.01359 0.07130 0.04547 0.12899 51 2S -0.00529 -0.01474 0.01203 0.01174 0.05316 52 7 O 1S -0.13022 -0.15218 0.02056 0.07081 0.02779 53 2S 0.28292 0.33481 -0.04956 -0.16680 -0.06553 54 2PX 0.02426 0.03384 0.15633 -0.11044 0.25317 55 2PY -0.08771 -0.06201 0.03174 -0.08965 0.05706 56 2PZ -0.01460 -0.01589 0.00375 -0.01782 0.00517 57 3S 0.28210 0.35689 -0.05034 -0.21265 -0.08215 58 3PX 0.00835 0.02415 0.07409 -0.04201 0.12094 59 3PY -0.05240 -0.03825 0.01261 -0.05056 0.02367 60 3PZ -0.00752 -0.00899 0.00103 -0.00865 0.00154 61 4XX 0.00331 0.00485 0.00583 -0.00031 0.00921 62 4YY 0.00784 -0.00003 -0.00573 0.01011 -0.00422 63 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 64 4XY 0.00045 -0.00173 -0.01558 0.00323 -0.01034 65 4XZ -0.00036 -0.00078 -0.00264 0.00074 -0.00300 66 4YZ 0.00307 0.00234 -0.00086 0.00283 -0.00084 67 8 O 1S -0.13026 0.15214 0.02055 0.07080 -0.02783 68 2S 0.28300 -0.33474 -0.04954 -0.16678 0.06560 69 2PX 0.02432 -0.03387 0.15634 -0.11050 -0.25307 70 2PY 0.08771 -0.06197 -0.03186 0.08976 0.05718 71 2PZ -0.01462 0.01589 0.00375 -0.01783 -0.00515 72 3S 0.28218 -0.35680 -0.05031 -0.21263 0.08225 73 3PX 0.00838 -0.02417 0.07410 -0.04203 -0.12090 74 3PY 0.05240 -0.03822 -0.01266 0.05061 0.02372 75 3PZ -0.00752 0.00899 0.00103 -0.00865 -0.00152 76 4XX 0.00331 -0.00485 0.00585 -0.00032 -0.00923 77 4YY 0.00784 0.00003 -0.00575 0.01012 0.00423 78 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 79 4XY -0.00045 -0.00172 0.01557 -0.00323 -0.01033 80 4XZ -0.00036 0.00078 -0.00264 0.00074 0.00300 81 4YZ -0.00307 0.00234 0.00086 -0.00283 -0.00084 82 9 H 1S 0.02494 0.00000 -0.06699 0.11631 -0.00003 83 2S -0.00168 0.00000 -0.01242 0.03108 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.53937 -0.50516 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01371 0.00991 0.00000 0.02616 0.04126 2 2S -0.02986 -0.01882 -0.00001 -0.05365 -0.10338 3 2PX 0.21843 -0.02060 -0.00017 0.31798 -0.16312 4 2PY -0.00007 0.00003 -0.21550 -0.00018 0.00010 5 2PZ 0.00327 0.37801 0.00002 -0.00297 -0.05740 6 3S -0.04732 -0.03461 0.00000 -0.07003 -0.11122 7 3PX 0.07517 -0.01864 -0.00007 0.12322 -0.06828 8 3PY -0.00002 0.00002 -0.09765 -0.00007 0.00003 9 3PZ -0.00752 0.16048 0.00001 -0.00388 -0.02492 10 4XX 0.01355 0.00287 0.00000 -0.01454 -0.01271 11 4YY 0.00146 0.00409 0.00000 0.03467 0.01135 12 4ZZ -0.01122 -0.00717 0.00001 -0.02050 0.00411 13 4XY -0.00001 0.00000 -0.00968 0.00001 0.00002 14 4XZ 0.00620 -0.00363 0.00000 0.00758 -0.00345 15 4YZ 0.00000 -0.00001 -0.00376 -0.00001 0.00000 16 2 C 1S 0.01229 -0.00417 -0.04030 0.00776 -0.01416 17 2S -0.02483 0.00817 0.08125 -0.02134 0.03045 18 2PX -0.16320 0.04956 0.24123 0.21597 0.00854 19 2PY 0.22262 0.05588 -0.07572 0.01863 0.31490 20 2PZ 0.00263 0.09570 -0.02993 -0.06304 -0.02046 21 3S -0.05681 0.00461 0.12746 -0.02072 0.05033 22 3PX -0.04470 0.01745 0.06860 0.07648 0.01202 23 3PY 0.06619 0.01496 -0.00349 0.00898 0.07161 24 3PZ -0.00055 0.04523 -0.01251 -0.02779 -0.01037 25 4XX 0.00070 -0.00463 -0.00666 -0.00165 -0.02054 26 4YY -0.00331 0.00114 0.00510 0.00220 0.00868 27 4ZZ 0.00007 0.00140 -0.00135 0.00253 0.00128 28 4XY -0.00464 -0.00248 -0.02947 -0.00816 0.01076 29 4XZ 0.00072 -0.00903 0.00320 0.00413 0.00239 30 4YZ 0.00019 0.00244 0.00325 -0.00036 -0.00127 31 3 C 1S 0.01229 -0.00417 0.04030 0.00779 -0.01418 32 2S -0.02482 0.00817 -0.08123 -0.02139 0.03048 33 2PX -0.16336 0.04952 -0.24141 0.21582 0.00829 34 2PY -0.22248 -0.05592 -0.07559 -0.01884 -0.31490 35 2PZ 0.00262 0.09569 0.02994 -0.06302 -0.02051 36 3S -0.05681 0.00463 -0.12744 -0.02080 0.05040 37 3PX -0.04474 0.01743 -0.06865 0.07644 0.01198 38 3PY -0.06614 -0.01499 -0.00345 -0.00904 -0.07166 39 3PZ -0.00055 0.04522 0.01252 -0.02777 -0.01040 40 4XX 0.00071 -0.00462 0.00662 -0.00164 -0.02055 41 4YY -0.00331 0.00114 -0.00506 0.00219 0.00869 42 4ZZ 0.00007 0.00139 0.00135 0.00253 0.00128 43 4XY 0.00464 0.00249 -0.02949 0.00814 -0.01073 44 4XZ 0.00072 -0.00903 -0.00319 0.00412 0.00239 45 4YZ -0.00019 -0.00243 0.00325 0.00036 0.00127 46 4 H 1S -0.08938 0.12564 0.00005 -0.17805 -0.00041 47 2S -0.05166 0.07370 0.00004 -0.12813 0.02091 48 5 H 1S -0.14359 0.00180 0.19412 0.08195 -0.13056 49 2S -0.08829 0.00015 0.15458 0.06777 -0.13739 50 6 H 1S -0.14358 0.00181 -0.19419 0.08184 -0.13054 51 2S -0.08828 0.00016 -0.15464 0.06768 -0.13738 52 7 O 1S 0.03122 -0.00689 -0.01714 -0.02554 -0.04735 53 2S -0.07137 0.01197 0.03800 0.05660 0.09377 54 2PX 0.00961 -0.06514 0.25793 -0.27516 -0.11601 55 2PY -0.20381 -0.02940 0.03220 -0.03312 0.26751 56 2PZ -0.01501 0.22661 0.03561 -0.05315 -0.00219 57 3S -0.10315 0.03684 0.08367 0.11276 0.22081 58 3PX 0.01274 -0.03140 0.13222 -0.14912 -0.07855 59 3PY -0.11917 -0.02139 0.00914 -0.01319 0.16496 60 3PZ -0.00684 0.13118 0.01966 -0.03429 -0.00425 61 4XX -0.01154 -0.00067 -0.00278 -0.01064 -0.00119 62 4YY 0.01790 0.00287 -0.00193 0.00277 -0.01972 63 4ZZ -0.00382 -0.00646 -0.00214 -0.00013 -0.00085 64 4XY -0.01116 0.00180 -0.01114 0.01099 0.00025 65 4XZ -0.00060 0.00139 -0.00129 0.00074 0.00107 66 4YZ 0.00290 -0.01604 -0.00145 0.00362 -0.00069 67 8 O 1S 0.03121 -0.00689 0.01715 -0.02553 -0.04737 68 2S -0.07136 0.01198 -0.03802 0.05658 0.09382 69 2PX 0.00975 -0.06510 -0.25777 -0.27528 -0.11619 70 2PY 0.20382 0.02945 0.03233 0.03336 -0.26760 71 2PZ -0.01501 0.22667 -0.03557 -0.05318 -0.00205 72 3S -0.10314 0.03686 -0.08371 0.11271 0.22090 73 3PX 0.01282 -0.03137 -0.13214 -0.14919 -0.07867 74 3PY 0.11917 0.02141 0.00920 0.01331 -0.16502 75 3PZ -0.00684 0.13121 -0.01963 -0.03431 -0.00416 76 4XX -0.01153 -0.00067 0.00278 -0.01065 -0.00119 77 4YY 0.01789 0.00287 0.00194 0.00278 -0.01973 78 4ZZ -0.00382 -0.00646 0.00213 -0.00013 -0.00085 79 4XY 0.01119 -0.00179 -0.01113 -0.01098 -0.00026 80 4XZ -0.00060 0.00140 0.00128 0.00074 0.00107 81 4YZ -0.00290 0.01604 -0.00145 -0.00362 0.00070 82 9 H 1S -0.05167 -0.18255 0.00002 -0.09997 0.01936 83 2S -0.03906 -0.11019 0.00001 -0.07003 0.03693 16 17 18 19 20 O O O O V Eigenvalues -- -0.36713 -0.35247 -0.33771 -0.19592 0.03796 1 1 C 1S 0.00001 0.00503 0.00000 0.00287 0.00000 2 2S -0.00003 -0.01099 0.00000 -0.01223 0.00000 3 2PX -0.00010 -0.05644 -0.00002 0.00394 0.00004 4 2PY -0.16436 -0.00001 -0.09657 0.00000 0.09800 5 2PZ -0.00002 0.27990 -0.00007 -0.08315 -0.00001 6 3S -0.00003 -0.02017 0.00001 0.00029 0.00000 7 3PX -0.00003 -0.01009 0.00001 0.02623 0.00010 8 3PY -0.01634 0.00001 0.01171 0.00000 0.16637 9 3PZ 0.00001 0.07004 -0.00004 0.04411 -0.00002 10 4XX -0.00002 0.01143 -0.00001 -0.00326 0.00000 11 4YY 0.00002 0.00233 0.00000 -0.00885 0.00000 12 4ZZ 0.00000 -0.01178 0.00000 0.01442 0.00000 13 4XY -0.02363 -0.00001 -0.01146 0.00000 -0.00323 14 4XZ 0.00001 -0.02864 0.00000 0.02159 -0.00001 15 4YZ 0.01167 0.00000 -0.02437 -0.00001 -0.01690 16 2 C 1S -0.02633 -0.00453 -0.01816 0.00156 -0.00201 17 2S 0.05972 0.01216 0.04302 -0.01029 0.00082 18 2PX -0.10202 -0.05350 -0.01853 -0.01729 -0.02004 19 2PY -0.00200 -0.01185 0.00191 -0.01256 0.00977 20 2PZ -0.05878 -0.26655 0.10468 -0.31061 -0.44026 21 3S 0.09641 0.01571 0.06834 0.00149 0.04142 22 3PX 0.00211 -0.02351 0.03591 -0.02425 -0.02679 23 3PY 0.04935 -0.00822 0.03597 0.00127 0.02518 24 3PZ -0.04986 -0.15786 0.07659 -0.22849 -0.61428 25 4XX 0.01168 0.00189 0.00590 -0.00248 0.00032 26 4YY -0.01044 0.00031 -0.00763 -0.00156 -0.00255 27 4ZZ -0.00418 -0.00204 0.00080 0.00267 0.00128 28 4XY -0.00027 0.00051 -0.00692 -0.00264 -0.00012 29 4XZ 0.00689 0.00836 -0.01237 -0.01465 -0.00729 30 4YZ 0.00543 -0.00815 -0.00787 -0.01985 0.02408 31 3 C 1S 0.02632 -0.00452 0.01816 0.00157 0.00201 32 2S -0.05970 0.01212 -0.04302 -0.01030 -0.00081 33 2PX 0.10203 -0.05343 0.01856 -0.01727 0.02000 34 2PY -0.00224 0.01190 0.00190 0.01260 0.00976 35 2PZ 0.05886 -0.26658 -0.10457 -0.31062 0.44026 36 3S -0.09639 0.01565 -0.06835 0.00148 -0.04131 37 3PX -0.00206 -0.02350 -0.03586 -0.02427 0.02673 38 3PY 0.04931 0.00827 0.03600 -0.00125 0.02518 39 3PZ 0.04991 -0.15788 -0.07653 -0.22850 0.61428 40 4XX -0.01169 0.00189 -0.00591 -0.00247 -0.00033 41 4YY 0.01044 0.00031 0.00764 -0.00157 0.00254 42 4ZZ 0.00418 -0.00204 -0.00080 0.00267 -0.00127 43 4XY -0.00026 -0.00051 -0.00691 0.00264 -0.00011 44 4XZ -0.00689 0.00837 0.01236 -0.01464 0.00731 45 4YZ 0.00543 0.00814 -0.00789 0.01986 0.02407 46 4 H 1S -0.00001 0.16809 -0.00004 -0.08318 0.00000 47 2S -0.00001 0.18186 -0.00004 -0.12342 0.00004 48 5 H 1S -0.01536 -0.00844 0.01605 0.00406 0.00258 49 2S -0.02700 -0.01094 0.00270 0.01320 0.00715 50 6 H 1S 0.01530 -0.00843 -0.01604 0.00406 -0.00258 51 2S 0.02692 -0.01092 -0.00270 0.01321 -0.00716 52 7 O 1S -0.03813 0.00432 -0.01597 -0.00096 0.01294 53 2S 0.07865 -0.00596 0.03259 0.00311 -0.01645 54 2PX -0.07694 0.01721 -0.02287 0.01765 0.02356 55 2PY 0.33257 0.00781 0.28558 -0.01383 0.03533 56 2PZ 0.26647 -0.21132 -0.34783 0.34485 -0.17486 57 3S 0.14265 -0.02680 0.04553 -0.01223 -0.14189 58 3PX -0.05758 0.00706 -0.01723 0.01972 0.03598 59 3PY 0.21775 0.00858 0.19573 -0.00309 0.05442 60 3PZ 0.18411 -0.14060 -0.24381 0.28457 -0.19513 61 4XX 0.00063 0.00243 -0.00102 -0.00136 0.01001 62 4YY -0.01572 -0.00061 -0.01464 0.00107 0.00208 63 4ZZ -0.00163 0.00268 0.00717 -0.00013 0.00412 64 4XY 0.00806 0.00027 0.00434 -0.00080 0.00041 65 4XZ 0.00509 -0.01466 -0.00606 -0.00158 0.01668 66 4YZ -0.01350 0.00731 0.01140 -0.00839 0.00450 67 8 O 1S 0.03811 0.00434 0.01596 -0.00096 -0.01293 68 2S -0.07861 -0.00599 -0.03259 0.00311 0.01643 69 2PX 0.07712 0.01724 0.02309 0.01768 -0.02356 70 2PY 0.33237 -0.00763 0.28557 0.01384 0.03531 71 2PZ -0.26640 -0.21124 0.34789 0.34485 0.17488 72 3S -0.14254 -0.02685 -0.04552 -0.01219 0.14178 73 3PX 0.05770 0.00708 0.01738 0.01974 -0.03599 74 3PY 0.21762 -0.00846 0.19572 0.00309 0.05440 75 3PZ -0.18407 -0.14054 0.24386 0.28457 0.19516 76 4XX -0.00062 0.00242 0.00103 -0.00136 -0.01001 77 4YY 0.01569 -0.00060 0.01464 0.00107 -0.00208 78 4ZZ 0.00163 0.00268 -0.00717 -0.00014 -0.00411 79 4XY 0.00807 -0.00027 0.00435 0.00080 0.00042 80 4XZ -0.00510 -0.01467 0.00608 -0.00158 -0.01668 81 4YZ -0.01350 -0.00730 0.01140 0.00839 0.00452 82 9 H 1S 0.00002 -0.18229 0.00005 0.11641 -0.00001 83 2S 0.00003 -0.18661 0.00004 0.21513 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- 0.11560 0.11924 0.13058 0.14114 0.16652 1 1 C 1S -0.00034 -0.10625 -0.04023 -0.03939 0.00049 2 2S 0.00059 0.17981 0.04882 0.05569 -0.00067 3 2PX -0.00050 -0.24259 -0.19565 0.10995 -0.00243 4 2PY 0.35990 -0.00087 -0.00004 -0.00016 -0.27091 5 2PZ -0.00011 -0.04364 -0.05571 0.13676 0.00510 6 3S 0.00488 1.60520 0.78899 0.39112 -0.00579 7 3PX -0.00144 -0.67257 -0.57815 0.37664 -0.00785 8 3PY 0.93056 -0.00239 -0.00014 -0.00049 -0.69531 9 3PZ -0.00032 -0.13387 -0.11488 0.33779 0.01324 10 4XX -0.00005 -0.00719 -0.00092 -0.01939 0.00001 11 4YY 0.00000 -0.00703 0.00770 0.00573 0.00009 12 4ZZ -0.00004 -0.01421 -0.01197 0.00741 -0.00003 13 4XY -0.03209 0.00009 0.00001 0.00002 0.01392 14 4XZ 0.00001 0.00429 0.00127 -0.00325 0.00016 15 4YZ -0.00033 0.00000 0.00000 0.00000 0.00257 16 2 C 1S 0.06524 -0.01701 0.00445 -0.07056 0.07577 17 2S -0.14769 0.06317 0.01854 0.09600 -0.14805 18 2PX 0.06221 0.12095 -0.28272 -0.07484 -0.19531 19 2PY 0.12499 -0.06716 0.09574 -0.16710 0.03293 20 2PZ 0.04514 -0.03348 0.00600 0.02119 -0.02613 21 3S -0.38816 0.25021 -0.38070 1.18870 -0.94263 22 3PX -0.21317 0.34375 -0.60570 -0.25779 -0.97639 23 3PY 0.56053 -0.12047 0.19011 -0.59575 0.25864 24 3PZ 0.08964 -0.03946 0.03567 0.04351 -0.00963 25 4XX 0.01751 0.00157 -0.01369 -0.02346 0.00681 26 4YY 0.00018 0.00030 0.01239 0.00864 0.01781 27 4ZZ -0.00517 -0.00115 0.00391 0.00933 -0.00132 28 4XY -0.00287 0.01406 -0.03018 -0.01225 0.01557 29 4XZ 0.00068 -0.00404 0.00064 0.00477 -0.00412 30 4YZ -0.00174 -0.00289 0.00116 0.00244 0.00061 31 3 C 1S -0.06537 -0.01663 0.00450 -0.07051 -0.07573 32 2S 0.14810 0.06231 0.01843 0.09588 0.14809 33 2PX -0.06166 0.12129 -0.28278 -0.07470 0.19507 34 2PY 0.12544 0.06636 -0.09560 0.16707 0.03244 35 2PZ -0.04530 -0.03320 0.00599 0.02116 0.02630 36 3S 0.39007 0.24791 -0.38111 1.18830 0.93896 37 3PX 0.21496 0.34241 -0.60613 -0.25761 0.97619 38 3PY 0.56130 0.11699 -0.18997 0.59545 0.25495 39 3PZ -0.08977 -0.03889 0.03565 0.04346 0.00907 40 4XX -0.01753 0.00165 -0.01363 -0.02343 -0.00677 41 4YY -0.00016 0.00032 0.01235 0.00862 -0.01788 42 4ZZ 0.00517 -0.00118 0.00391 0.00933 0.00122 43 4XY -0.00291 -0.01405 0.03020 0.01228 0.01552 44 4XZ -0.00070 -0.00404 0.00064 0.00477 0.00403 45 4YZ -0.00173 0.00291 -0.00116 -0.00245 0.00043 46 4 H 1S -0.00019 -0.05064 -0.05456 -0.04537 -0.00071 47 2S -0.00365 -1.24507 -0.76754 -0.30035 -0.01652 48 5 H 1S 0.08677 -0.04359 0.06922 -0.01851 0.01409 49 2S 0.92017 -0.63778 1.00468 -0.82446 1.42402 50 6 H 1S -0.08700 -0.04311 0.06927 -0.01846 -0.01393 51 2S -0.92358 -0.63232 1.00543 -0.82357 -1.42021 52 7 O 1S 0.07073 -0.01432 0.02448 0.07260 -0.04085 53 2S -0.12164 0.03976 -0.04713 -0.08979 0.01745 54 2PX 0.04685 0.08119 -0.14957 -0.17257 -0.15665 55 2PY 0.11631 -0.03189 0.05055 0.11525 -0.02682 56 2PZ 0.07603 0.01433 0.02455 0.00143 -0.04525 57 3S -0.74328 0.16996 -0.26520 -0.97056 0.73212 58 3PX 0.12381 0.18440 -0.19068 -0.35703 -0.15441 59 3PY 0.19268 -0.10701 0.08792 0.25727 -0.20502 60 3PZ 0.11307 0.01683 0.02957 0.01041 -0.08593 61 4XX 0.03859 0.01504 0.01099 0.02755 -0.02326 62 4YY 0.00500 0.00360 0.00588 0.01890 -0.02137 63 4ZZ 0.01799 -0.00714 0.00001 0.03821 -0.02361 64 4XY -0.00351 0.00424 -0.00452 0.01192 -0.00575 65 4XZ -0.00048 0.00152 0.00182 0.00006 -0.00101 66 4YZ -0.00336 0.00099 0.00070 -0.00464 0.00270 67 8 O 1S -0.07072 -0.01394 0.02452 0.07265 0.04032 68 2S 0.12172 0.03911 -0.04719 -0.08988 -0.01687 69 2PX -0.04648 0.08141 -0.14960 -0.17261 0.15640 70 2PY 0.11630 0.03120 -0.05051 -0.11521 -0.02507 71 2PZ -0.07593 0.01475 0.02458 0.00148 0.04308 72 3S 0.74326 0.16595 -0.26560 -0.97115 -0.72422 73 3PX -0.12296 0.18514 -0.19064 -0.35711 0.15445 74 3PY 0.19297 0.10586 -0.08789 -0.25716 -0.20118 75 3PZ -0.11295 0.01744 0.02963 0.01050 0.08116 76 4XX -0.03849 0.01524 0.01102 0.02756 0.02316 77 4YY -0.00496 0.00363 0.00588 0.01892 0.02120 78 4ZZ -0.01800 -0.00704 0.00002 0.03822 0.02329 79 4XY -0.00352 -0.00423 0.00452 -0.01192 -0.00569 80 4XZ 0.00048 0.00151 0.00182 0.00007 0.00092 81 4YZ -0.00336 -0.00097 -0.00070 0.00464 0.00294 82 9 H 1S -0.00015 -0.04043 -0.04954 -0.00591 0.00063 83 2S -0.00329 -1.14556 -0.75091 0.32676 0.01716 26 27 28 29 30 V V V V V Eigenvalues -- 0.16676 0.19469 0.32418 0.39147 0.48287 1 1 C 1S 0.04133 -0.13075 0.00000 0.00000 0.00097 2 2S -0.05509 0.22114 0.00000 0.00002 -0.32423 3 2PX -0.19407 0.25456 -0.00002 0.00015 -0.47808 4 2PY 0.00320 -0.00017 -0.07352 0.43094 0.00015 5 2PZ 0.44957 0.17592 0.00001 0.00001 -0.11163 6 3S -0.49924 1.66543 0.00024 -0.00010 0.92654 7 3PX -0.63310 0.93009 -0.00026 -0.00032 1.27780 8 3PY 0.00833 -0.00069 -0.92988 -0.43067 -0.00030 9 3PZ 1.16582 0.47871 0.00006 -0.00001 0.26133 10 4XX 0.00035 -0.00472 0.00001 -0.00001 -0.03388 11 4YY 0.00754 -0.03236 0.00000 0.00002 0.04315 12 4ZZ -0.00202 0.03335 0.00000 -0.00001 0.00500 13 4XY -0.00016 0.00000 0.01159 -0.02532 0.00003 14 4XZ 0.01376 -0.01231 0.00000 0.00000 -0.00932 15 4YZ -0.00004 0.00001 0.00961 -0.00710 0.00000 16 2 C 1S 0.00243 0.03904 -0.00421 -0.11512 -0.01420 17 2S -0.00048 -0.09547 -0.01417 0.09253 -0.25028 18 2PX -0.00739 0.05135 0.19585 -0.25867 -0.30567 19 2PY 0.01864 0.13822 0.16768 0.15299 -0.34092 20 2PZ 0.00856 0.00630 -0.02873 0.03910 0.00428 21 3S -0.16554 -0.46436 1.24113 3.34609 0.08889 22 3PX -0.00432 0.09377 1.04006 -1.40873 0.45653 23 3PY 0.13134 0.15695 1.81265 2.40391 0.45824 24 3PZ -0.02455 0.00384 -0.13848 0.12424 0.01647 25 4XX 0.00120 -0.00069 0.01575 0.00264 -0.02815 26 4YY -0.00246 0.00199 -0.01438 -0.03293 -0.07847 27 4ZZ -0.00464 -0.00117 -0.01060 0.01511 0.03009 28 4XY 0.00222 0.01784 -0.00567 0.00293 -0.00655 29 4XZ -0.00352 0.00242 -0.00471 0.00505 0.01174 30 4YZ 0.00784 -0.00173 0.00079 -0.00022 0.00311 31 3 C 1S 0.00415 0.03901 0.00422 0.11512 -0.01419 32 2S -0.00384 -0.09543 0.01416 -0.09250 -0.25031 33 2PX -0.01190 0.05140 -0.19572 0.25880 -0.30534 34 2PY -0.01937 -0.13828 0.16781 0.15279 0.34120 35 2PZ 0.00796 0.00632 0.02873 -0.03909 0.00427 36 3S -0.18701 -0.46387 -1.24136 -3.34607 0.08879 37 3PX -0.02675 0.09426 -1.03858 1.41060 0.45619 38 3PY -0.13714 -0.15713 1.81334 2.40285 -0.45855 39 3PZ -0.02471 0.00386 0.13852 -0.12408 0.01644 40 4XX 0.00135 -0.00072 -0.01576 -0.00263 -0.02814 41 4YY -0.00205 0.00200 0.01439 0.03293 -0.07846 42 4ZZ -0.00467 -0.00118 0.01060 -0.01511 0.03008 43 4XY -0.00258 -0.01783 -0.00564 0.00297 0.00650 44 4XZ -0.00361 0.00242 0.00471 -0.00505 0.01173 45 4YZ -0.00785 0.00173 0.00079 -0.00021 -0.00312 46 4 H 1S -0.06189 0.04898 0.00002 -0.00002 0.05562 47 2S -1.42844 -0.50744 -0.00009 -0.00007 0.13386 48 5 H 1S 0.00583 -0.04759 0.06639 -0.12517 -0.17602 49 2S 0.16398 0.34590 0.11988 1.25351 0.00229 50 6 H 1S 0.00613 -0.04756 -0.06643 0.12519 -0.17599 51 2S 0.19642 0.34532 -0.11975 -1.25354 0.00222 52 7 O 1S -0.02191 0.04047 0.02882 -0.03848 0.01635 53 2S 0.02400 -0.04307 -0.05434 0.02052 0.01712 54 2PX -0.00171 0.22339 -0.27435 0.20758 -0.11892 55 2PY -0.07458 0.24308 -0.07954 -0.00216 -0.04350 56 2PZ -0.09523 -0.01811 -0.01154 0.00886 -0.02816 57 3S 0.32702 -0.61682 -0.41279 0.96244 -0.42823 58 3PX 0.01853 0.40018 -0.70929 0.35113 0.06573 59 3PY -0.15832 0.50994 -0.16347 -0.36292 0.35267 60 3PZ -0.20911 -0.01837 -0.00688 -0.04891 0.00755 61 4XX -0.00414 0.00333 -0.00261 -0.01160 0.05193 62 4YY -0.00747 0.01709 0.01597 0.00416 -0.05937 63 4ZZ -0.01337 0.02665 0.00520 -0.03534 0.04812 64 4XY -0.00229 0.01047 0.02303 0.04142 -0.04195 65 4XZ -0.00401 -0.00341 -0.00007 0.00641 -0.01002 66 4YZ -0.01081 -0.00274 0.00048 0.00678 -0.00606 67 8 O 1S -0.02285 0.04052 -0.02882 0.03848 0.01635 68 2S 0.02442 -0.04312 0.05435 -0.02053 0.01710 69 2PX -0.00525 0.22328 0.27431 -0.20759 -0.11893 70 2PY 0.07520 -0.24327 -0.07974 -0.00201 0.04356 71 2PZ -0.09623 -0.01806 0.01151 -0.00884 -0.02818 72 3S 0.34388 -0.61760 0.41279 -0.96224 -0.42814 73 3PX 0.01507 0.39988 0.70930 -0.35140 0.06536 74 3PY 0.16301 -0.51041 -0.16403 -0.36258 -0.35267 75 3PZ -0.21103 -0.01828 0.00683 0.04892 0.00754 76 4XX -0.00468 0.00334 0.00264 0.01164 0.05198 77 4YY -0.00796 0.01712 -0.01600 -0.00421 -0.05943 78 4ZZ -0.01391 0.02668 -0.00520 0.03533 0.04811 79 4XY 0.00241 -0.01046 0.02302 0.04141 0.04186 80 4XZ -0.00402 -0.00340 0.00007 -0.00640 -0.01002 81 4YZ 0.01075 0.00274 0.00048 0.00678 0.00607 82 9 H 1S 0.05502 0.05060 0.00003 -0.00003 0.07114 83 2S 1.52193 0.09722 -0.00006 0.00000 0.08486 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53320 0.54519 0.58046 0.60433 1 1 C 1S 0.01485 0.02614 0.00002 0.01093 0.00000 2 2S -0.22125 -0.25634 -0.00018 -0.00138 -0.00001 3 2PX -0.31688 -0.59930 -0.00016 0.07813 0.00006 4 2PY 0.00004 -0.00031 0.85088 0.00007 0.10043 5 2PZ -0.27403 -0.05535 -0.00013 0.10012 -0.00001 6 3S 0.39382 0.45119 0.00039 -0.04790 0.00004 7 3PX 0.72992 1.26048 0.00044 -0.67261 -0.00009 8 3PY -0.00002 0.00058 -1.46749 -0.00005 -0.20973 9 3PZ 0.66250 0.01311 0.00019 -0.40286 0.00003 10 4XX -0.01559 0.00238 -0.00005 0.04565 0.00001 11 4YY 0.01949 0.04065 0.00009 0.02143 -0.00002 12 4ZZ 0.01612 0.00791 0.00001 -0.05207 0.00000 13 4XY 0.00001 0.00006 -0.07759 -0.00002 0.03487 14 4XZ 0.03632 -0.02866 -0.00001 -0.00019 0.00000 15 4YZ 0.00000 0.00001 -0.01460 -0.00001 -0.01796 16 2 C 1S 0.02061 0.03063 0.06293 -0.01917 0.04425 17 2S 0.06095 -0.02910 -0.11615 -0.65845 0.27232 18 2PX 0.11529 0.23934 0.15081 0.21685 -0.50580 19 2PY 0.15378 0.22703 -0.09124 0.05473 -0.48526 20 2PZ -0.54535 0.37130 0.09343 -0.11111 0.05921 21 3S 0.02558 0.23452 -1.51117 1.15440 -1.36244 22 3PX -0.07791 -0.17795 0.36440 -0.53292 1.37037 23 3PY -0.29150 -0.47868 -1.17647 -0.21481 0.03760 24 3PZ 0.52363 -0.32863 -0.17745 0.13669 -0.15282 25 4XX 0.03446 0.03565 0.02619 -0.04372 -0.04731 26 4YY 0.01515 0.00402 0.01418 -0.07646 0.11088 27 4ZZ -0.01131 -0.00831 -0.02379 0.01100 -0.01625 28 4XY 0.01214 0.02407 -0.02201 0.09973 -0.01197 29 4XZ 0.00894 -0.01136 -0.00408 0.00630 0.00486 30 4YZ -0.02814 0.02393 0.00066 -0.01791 0.00129 31 3 C 1S 0.02062 0.03071 -0.06288 -0.01919 -0.04425 32 2S 0.06093 -0.02927 0.11628 -0.65844 -0.27227 33 2PX 0.11520 0.23939 -0.15066 0.21683 0.50541 34 2PY -0.15384 -0.22713 -0.09141 -0.05497 -0.48562 35 2PZ -0.54535 0.37136 -0.09303 -0.11119 -0.05923 36 3S 0.02517 0.23278 1.51121 1.15491 1.36225 37 3PX -0.07755 -0.17729 -0.36536 -0.53294 -1.37033 38 3PY 0.29184 0.48024 -1.17559 0.21486 0.03852 39 3PZ 0.52360 -0.32879 0.17700 0.13680 0.15278 40 4XX 0.03445 0.03566 -0.02617 -0.04386 0.04729 41 4YY 0.01516 0.00407 -0.01413 -0.07634 -0.11086 42 4ZZ -0.01131 -0.00835 0.02378 0.01100 0.01625 43 4XY -0.01215 -0.02407 -0.02201 -0.09976 -0.01210 44 4XZ 0.00897 -0.01139 0.00405 0.00631 -0.00486 45 4YZ 0.02814 -0.02392 0.00062 0.01790 0.00128 46 4 H 1S -0.04916 0.21253 0.00011 -0.06370 -0.00004 47 2S 0.01940 0.20788 0.00012 -0.14372 0.00001 48 5 H 1S 0.09399 0.09948 0.14688 -0.39206 0.23106 49 2S -0.11879 -0.20863 -0.59510 0.22589 -0.35100 50 6 H 1S 0.09401 0.09965 -0.14667 -0.39212 -0.23102 51 2S -0.11894 -0.20932 0.59475 0.22610 0.35105 52 7 O 1S -0.00198 -0.00462 0.01106 0.01138 0.00718 53 2S 0.12861 0.22898 -0.12023 -0.01251 -0.00927 54 2PX 0.03271 0.02953 -0.02639 0.07708 0.14170 55 2PY -0.13236 -0.22657 0.27657 -0.22064 -0.12931 56 2PZ -0.12669 0.01866 0.02014 0.01359 -0.01043 57 3S -0.55068 -0.85067 0.43964 -0.36637 -0.67835 58 3PX -0.02479 -0.08467 -0.29630 -0.26724 -0.30246 59 3PY 0.16214 0.22596 -0.01609 0.12023 0.15583 60 3PZ -0.11687 0.09326 -0.05551 0.05458 0.02188 61 4XX -0.00247 0.01884 0.03054 -0.05197 -0.10969 62 4YY -0.00173 0.00522 -0.00730 -0.00686 0.01503 63 4ZZ 0.06647 0.10197 -0.04596 0.03601 0.03966 64 4XY -0.00629 -0.00985 0.06227 0.04376 0.04116 65 4XZ -0.01846 0.01505 0.00839 0.01491 0.01819 66 4YZ -0.00181 -0.01260 0.02273 -0.00160 0.00041 67 8 O 1S -0.00198 -0.00462 -0.01108 0.01138 -0.00718 68 2S 0.12859 0.22884 0.12055 -0.01248 0.00923 69 2PX 0.03278 0.02963 0.02658 0.07724 -0.14179 70 2PY 0.13229 0.22619 0.27684 0.22066 -0.12926 71 2PZ -0.12667 0.01865 -0.02016 0.01356 0.01042 72 3S -0.55057 -0.84994 -0.44075 -0.36654 0.67846 73 3PX -0.02502 -0.08524 0.29623 -0.26720 0.30259 74 3PY -0.16210 -0.22581 -0.01656 -0.12007 0.15565 75 3PZ -0.11690 0.09320 0.05558 0.05465 -0.02191 76 4XX -0.00247 0.01889 -0.03042 -0.05202 0.10973 77 4YY -0.00175 0.00519 0.00722 -0.00680 -0.01508 78 4ZZ 0.06647 0.10190 0.04610 0.03602 -0.03968 79 4XY 0.00627 0.00976 0.06234 -0.04370 0.04106 80 4XZ -0.01845 0.01507 -0.00837 0.01491 -0.01820 81 4YZ 0.00182 0.01257 0.02275 0.00160 0.00042 82 9 H 1S 0.23095 0.02385 0.00006 -0.28542 0.00003 83 2S 0.21878 0.08236 0.00006 -0.18760 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62294 0.66866 0.72948 0.80966 0.82784 1 1 C 1S 0.00000 -0.01115 0.01751 -0.06133 -0.00004 2 2S -0.00002 0.02842 0.34293 -0.08833 0.00025 3 2PX 0.00002 0.16102 -0.05696 -0.30737 -0.00012 4 2PY 0.11707 -0.00010 0.00003 0.00007 -0.03728 5 2PZ 0.00002 -0.56695 0.37628 0.59687 -0.00046 6 3S 0.00004 0.02904 -0.68148 0.39458 -0.00041 7 3PX -0.00003 -0.50366 0.93844 0.66286 0.00047 8 3PY -0.20596 0.00023 -0.00015 -0.00035 0.12232 9 3PZ -0.00004 1.61668 -0.82715 -1.29763 0.00092 10 4XX 0.00000 -0.05979 -0.06715 -0.07995 -0.00003 11 4YY 0.00001 0.03236 0.09166 0.02653 0.00009 12 4ZZ 0.00000 0.02135 0.05833 -0.02270 -0.00008 13 4XY -0.00956 0.00003 0.00006 0.00004 -0.02556 14 4XZ 0.00000 0.09851 0.01798 0.10294 -0.00011 15 4YZ -0.00101 0.00000 -0.00001 -0.00003 0.01010 16 2 C 1S 0.00898 -0.01013 0.00145 0.02339 -0.00634 17 2S -0.01102 0.05458 0.27340 0.07622 0.02465 18 2PX -0.04137 -0.03522 -0.32280 -0.09924 0.53813 19 2PY -0.04498 0.05302 0.25766 0.03150 -0.66504 20 2PZ -0.74421 0.24691 -0.04113 0.00727 -0.01391 21 3S -0.07523 0.08053 0.22118 -0.07493 2.15278 22 3PX 0.05912 0.04258 0.84438 0.18040 -2.65702 23 3PY -0.02211 -0.16803 -0.91103 -0.03452 3.01488 24 3PZ 1.24889 -0.34736 0.06382 0.04313 0.13815 25 4XX 0.01182 -0.02473 -0.05867 0.07990 -0.01613 26 4YY 0.01143 0.01496 0.05986 0.00324 0.14550 27 4ZZ -0.01000 0.00411 -0.00007 -0.03177 -0.01310 28 4XY -0.00155 0.05385 0.04053 0.00284 0.02285 29 4XZ 0.02087 -0.04105 0.02547 0.01955 -0.00102 30 4YZ 0.01599 0.04742 -0.01794 -0.01478 -0.00241 31 3 C 1S -0.00898 -0.01011 0.00145 0.02339 0.00637 32 2S 0.01098 0.05455 0.27341 0.07622 -0.02427 33 2PX 0.04135 -0.03526 -0.32300 -0.09922 -0.53904 34 2PY -0.04504 -0.05297 -0.25749 -0.03135 -0.66477 35 2PZ 0.74421 0.24694 -0.04115 0.00724 0.01382 36 3S 0.07532 0.08037 0.22087 -0.07461 -2.15304 37 3PX -0.05918 0.04287 0.84548 0.17995 2.66023 38 3PY -0.02199 0.16811 0.91060 0.03405 3.01318 39 3PZ -1.24889 -0.34740 0.06384 0.04322 -0.13789 40 4XX -0.01181 -0.02479 -0.05872 0.07988 0.01624 41 4YY -0.01144 0.01505 0.05989 0.00326 -0.14547 42 4ZZ 0.01000 0.00410 -0.00007 -0.03177 0.01304 43 4XY -0.00156 -0.05381 -0.04043 -0.00290 0.02270 44 4XZ -0.02086 -0.04108 0.02547 0.01957 0.00101 45 4YZ 0.01601 -0.04739 0.01793 0.01477 -0.00240 46 4 H 1S -0.00001 -0.47289 0.08008 -0.83199 0.00002 47 2S 0.00003 -0.47204 1.06065 1.41395 -0.00027 48 5 H 1S 0.04108 -0.21520 -0.31652 0.16914 -0.22084 49 2S -0.03408 0.08234 -0.53722 -0.21454 2.23544 50 6 H 1S -0.04110 -0.21514 -0.31654 0.16916 0.22093 51 2S 0.03409 0.08221 -0.53740 -0.21427 -2.23600 52 7 O 1S 0.00042 0.00514 -0.00049 0.00623 -0.00632 53 2S -0.01617 -0.10097 0.09071 -0.21548 -0.08114 54 2PX -0.00937 0.03342 -0.17495 0.27828 -0.03139 55 2PY 0.04044 -0.07260 -0.12720 -0.09486 0.03174 56 2PZ 0.07221 -0.21131 0.08987 -0.01729 -0.00583 57 3S 0.10373 0.14709 0.04077 0.21574 0.82460 58 3PX -0.00239 0.01782 0.13214 -0.26390 0.19727 59 3PY -0.02706 0.00354 -0.11255 0.19193 -0.29122 60 3PZ 0.10513 -0.04302 0.01469 0.16348 -0.02601 61 4XX 0.01000 -0.00783 0.09925 -0.04567 -0.01820 62 4YY 0.00123 -0.04259 0.00216 -0.09113 0.02482 63 4ZZ -0.01234 -0.03640 -0.01136 -0.06896 -0.05133 64 4XY 0.00391 0.01501 0.03749 -0.00393 -0.06509 65 4XZ 0.03173 -0.00070 -0.02095 -0.02358 -0.00441 66 4YZ -0.02953 -0.02709 0.00168 -0.02833 0.00621 67 8 O 1S -0.00042 0.00514 -0.00049 0.00624 0.00633 68 2S 0.01619 -0.10102 0.09070 -0.21550 0.08080 69 2PX 0.00941 0.03343 -0.17487 0.27840 0.03168 70 2PY 0.04047 0.07256 0.12732 0.09469 0.03192 71 2PZ -0.07222 -0.21119 0.08987 -0.01734 0.00618 72 3S -0.10387 0.14708 0.04070 0.21581 -0.82393 73 3PX 0.00233 0.01783 0.13204 -0.26394 -0.19761 74 3PY -0.02710 -0.00358 0.11245 -0.19179 -0.29135 75 3PZ -0.10511 -0.04312 0.01470 0.16354 0.02555 76 4XX -0.01000 -0.00787 0.09920 -0.04566 0.01810 77 4YY -0.00123 -0.04259 0.00220 -0.09113 -0.02492 78 4ZZ 0.01236 -0.03641 -0.01136 -0.06898 0.05122 79 4XY 0.00392 -0.01503 -0.03758 0.00390 -0.06511 80 4XZ -0.03175 -0.00066 -0.02097 -0.02356 0.00446 81 4YZ -0.02951 0.02708 -0.00167 0.02835 0.00612 82 9 H 1S 0.00001 0.24717 0.33523 -0.04703 -0.00077 83 2S -0.00002 0.50360 -0.29400 -0.87137 0.00140 41 42 43 44 45 V V V V V Eigenvalues -- 0.83248 0.86842 0.89891 0.96009 1.00701 1 1 C 1S -0.04746 -0.00784 -0.00227 0.00000 0.00000 2 2S 0.30451 -0.04214 -1.18800 0.00008 -0.00012 3 2PX -0.10140 0.05355 0.52534 0.00000 -0.00009 4 2PY -0.00001 -0.00002 -0.00013 0.15597 -0.20354 5 2PZ -0.53343 -0.11411 0.05678 0.00005 0.00002 6 3S -0.49005 -0.03301 3.12817 -0.00026 0.00021 7 3PX 0.52118 -0.26656 -0.40057 -0.00010 0.00025 8 3PY -0.00020 0.00008 -0.00003 -0.45367 0.75096 9 3PZ 1.02651 0.16545 0.00759 -0.00006 0.00007 10 4XX -0.00966 0.04724 -0.02266 0.00001 -0.00001 11 4YY 0.09516 -0.04506 -0.07211 0.00000 -0.00001 12 4ZZ -0.09126 -0.03441 0.00478 -0.00001 0.00001 13 4XY 0.00007 -0.00004 -0.00002 0.01197 -0.02774 14 4XZ -0.12764 0.01423 -0.03914 0.00003 0.00002 15 4YZ 0.00000 0.00000 0.00001 0.09397 0.05541 16 2 C 1S 0.01307 0.01289 0.01299 -0.00855 0.01373 17 2S 0.29181 -0.79423 0.15665 0.00106 0.56176 18 2PX -0.20608 -0.37631 -0.14084 0.05629 0.03257 19 2PY 0.08301 0.39465 0.02149 0.05343 0.09180 20 2PZ -0.04658 0.02545 0.02131 -0.07353 -0.00343 21 3S -0.24566 1.86022 -0.17490 -0.81873 -0.57812 22 3PX 0.46103 0.89759 0.25955 0.46790 -1.55685 23 3PY -0.22558 -1.04958 0.00504 -0.61566 0.58671 24 3PZ 0.06517 -0.08344 -0.00718 0.36825 0.25463 25 4XX 0.03541 -0.01503 0.08194 -0.07606 0.15193 26 4YY 0.04076 -0.03553 0.01171 -0.01957 0.01271 27 4ZZ -0.03321 -0.06261 -0.03908 0.03142 -0.02521 28 4XY 0.01477 -0.12525 -0.00838 -0.00143 -0.06464 29 4XZ -0.00542 -0.01696 0.00237 0.00912 -0.00822 30 4YZ -0.01496 0.01568 -0.00426 -0.00998 -0.00164 31 3 C 1S 0.01305 0.01289 0.01299 0.00855 -0.01373 32 2S 0.29191 -0.79419 0.15662 -0.00113 -0.56180 33 2PX -0.20513 -0.37655 -0.14087 -0.05621 -0.03246 34 2PY -0.08171 -0.39429 -0.02138 0.05350 0.09184 35 2PZ -0.04658 0.02544 0.02129 0.07350 0.00345 36 3S -0.24235 1.86038 -0.17478 0.81876 0.57810 37 3PX 0.45654 0.89816 0.25964 -0.46849 1.55733 38 3PY 0.22021 1.04852 -0.00531 -0.61537 0.58549 39 3PZ 0.06540 -0.08341 -0.00715 -0.36818 -0.25455 40 4XX 0.03535 -0.01487 0.08195 0.07607 -0.15201 41 4YY 0.04103 -0.03569 0.01171 0.01955 -0.01263 42 4ZZ -0.03322 -0.06261 -0.03909 -0.03141 0.02521 43 4XY -0.01481 0.12522 0.00832 -0.00148 -0.06452 44 4XZ -0.00541 -0.01697 0.00238 -0.00910 0.00824 45 4YZ 0.01497 -0.01566 0.00427 -0.00998 -0.00167 46 4 H 1S 0.07605 0.00108 0.46098 -0.00004 -0.00004 47 2S -0.31259 -0.19566 -1.33326 0.00020 -0.00003 48 5 H 1S 0.00135 0.37917 0.04421 -0.14743 0.51498 49 2S -0.24514 -1.74013 -0.16197 -0.17237 0.69376 50 6 H 1S 0.00091 0.37914 0.04420 0.14744 -0.51500 51 2S -0.24119 -1.73986 -0.16198 0.17244 -0.69375 52 7 O 1S 0.00505 -0.01258 0.00274 0.00364 -0.00779 53 2S -0.18260 -0.04628 -0.23886 -0.24143 0.26716 54 2PX 0.12674 -0.01011 0.09150 0.17236 -0.15126 55 2PY -0.12035 0.08267 -0.30965 -0.14449 0.18798 56 2PZ 0.20021 -0.05199 0.05664 -0.57085 -0.27455 57 3S 0.34341 0.24970 0.15875 0.33814 -0.23512 58 3PX -0.06038 0.00510 0.04006 -0.40458 0.52443 59 3PY 0.13084 -0.36933 0.51193 0.30801 -0.43860 60 3PZ -0.27402 0.02763 -0.03238 0.74104 0.35364 61 4XX -0.00378 -0.06653 -0.09802 -0.09005 0.12825 62 4YY -0.09725 0.04623 -0.07670 -0.05846 0.01112 63 4ZZ -0.05768 -0.02472 -0.08010 -0.08667 0.09122 64 4XY 0.00044 -0.02507 -0.06140 -0.00176 0.05094 65 4XZ 0.02850 0.00955 -0.01129 -0.04312 -0.02049 66 4YZ 0.05015 0.00078 0.00506 0.01311 -0.00966 67 8 O 1S 0.00505 -0.01258 0.00274 -0.00364 0.00779 68 2S -0.18277 -0.04627 -0.23880 0.24143 -0.26711 69 2PX 0.12683 -0.01017 0.09168 -0.17241 0.15139 70 2PY 0.12022 -0.08268 0.30957 -0.14433 0.18782 71 2PZ 0.20018 -0.05195 0.05664 0.57112 0.27472 72 3S 0.34481 0.24969 0.15852 -0.33815 0.23501 73 3PX -0.06021 0.00537 0.03972 0.40467 -0.52469 74 3PY -0.13038 0.36936 -0.51194 0.30771 -0.43822 75 3PZ -0.27399 0.02759 -0.03237 -0.74139 -0.35387 76 4XX -0.00381 -0.06650 -0.09794 0.09005 -0.12819 77 4YY -0.09721 0.04621 -0.07675 0.05847 -0.01117 78 4ZZ -0.05777 -0.02472 -0.08008 0.08667 -0.09120 79 4XY -0.00040 0.02516 0.06142 -0.00179 0.05105 80 4XZ 0.02845 0.00956 -0.01131 0.04312 0.02046 81 4YZ -0.05017 -0.00079 -0.00505 0.01308 -0.00966 82 9 H 1S -0.85504 -0.03878 0.32497 -0.00001 0.00002 83 2S 1.60218 0.10479 -1.05091 -0.00003 -0.00006 46 47 48 49 50 V V V V V Eigenvalues -- 1.03435 1.05750 1.05965 1.15360 1.21343 1 1 C 1S 0.00001 -0.02085 0.00006 -0.04281 -0.09070 2 2S 0.00015 -0.38832 0.00124 -0.67212 -1.41091 3 2PX 0.00003 0.00080 0.00002 0.13709 -0.16135 4 2PY 0.10849 0.00038 0.11979 -0.00002 0.00009 5 2PZ -0.00003 -0.13387 0.00040 0.04419 0.06243 6 3S -0.00030 0.45307 -0.00164 1.22816 3.71670 7 3PX -0.00019 -0.37806 0.00110 -0.01307 0.25590 8 3PY -0.67668 0.00036 0.09578 -0.00015 -0.00031 9 3PZ 0.00005 0.91745 -0.00276 -0.50988 -0.33891 10 4XX 0.00002 -0.10967 0.00040 -0.29476 -0.01536 11 4YY 0.00000 -0.09067 0.00021 0.04280 -0.03740 12 4ZZ 0.00000 0.08426 -0.00026 0.07018 -0.08681 13 4XY 0.02127 0.00036 0.11222 0.00015 0.00002 14 4XZ -0.00001 0.09286 -0.00027 -0.18124 0.01871 15 4YZ -0.07673 0.00010 0.04032 0.00004 -0.00007 16 2 C 1S 0.02453 -0.00445 -0.00703 0.00764 0.01487 17 2S 1.33059 -0.16277 -0.03922 -0.00076 0.27924 18 2PX 0.18366 0.05140 0.17375 -0.11261 0.11418 19 2PY 0.23652 0.03310 0.17252 0.09243 0.11105 20 2PZ -0.01724 0.00185 0.00418 0.00332 -0.00302 21 3S -6.01940 0.43062 0.52287 0.79790 -0.97065 22 3PX 0.70463 -0.10109 -2.18878 -0.05665 0.85421 23 3PY -2.65722 -0.22037 0.16228 -0.65321 -0.23524 24 3PZ -0.13203 0.13096 0.07599 0.00116 -0.06410 25 4XX 0.07379 -0.01572 0.00768 -0.02597 -0.03815 26 4YY -0.04313 -0.01313 0.00000 -0.00071 0.08591 27 4ZZ 0.06349 0.01234 0.00070 0.03734 -0.08092 28 4XY 0.00826 0.03321 -0.04459 0.12551 -0.06270 29 4XZ -0.00830 0.06540 0.00741 -0.01569 0.03510 30 4YZ 0.00370 0.10633 0.00325 -0.08914 -0.04020 31 3 C 1S -0.02453 -0.00441 0.00706 0.00763 0.01486 32 2S -1.33062 -0.16242 0.04018 -0.00095 0.27917 33 2PX -0.18350 0.05034 -0.17393 -0.11271 0.11405 34 2PY 0.23665 -0.03211 0.17285 -0.09231 -0.11112 35 2PZ 0.01723 0.00181 -0.00418 0.00334 -0.00302 36 3S 6.01942 0.42736 -0.52536 0.79890 -0.96988 37 3PX -0.70666 -0.08816 2.18944 -0.05626 0.85433 38 3PY -2.65669 0.22122 0.15928 0.65268 0.23385 39 3PZ 0.13188 0.13070 -0.07676 0.00103 -0.06414 40 4XX -0.07379 -0.01579 -0.00764 -0.02614 -0.03809 41 4YY 0.04312 -0.01307 0.00014 -0.00054 0.08583 42 4ZZ -0.06349 0.01233 -0.00078 0.03734 -0.08091 43 4XY 0.00837 -0.03345 -0.04440 -0.12547 0.06284 44 4XZ 0.00827 0.06529 -0.00780 -0.01564 0.03509 45 4YZ 0.00370 -0.10636 0.00387 0.08915 0.04019 46 4 H 1S 0.00002 -0.19093 0.00053 0.15719 -0.32377 47 2S 0.00006 -0.44141 0.00137 -0.33252 -0.38499 48 5 H 1S -0.24610 -0.05499 0.52166 -0.06636 -0.18538 49 2S 0.06866 -0.07139 0.52027 -0.25854 -0.19434 50 6 H 1S 0.24613 -0.05800 -0.52133 -0.06634 -0.18527 51 2S -0.06872 -0.07432 -0.51981 -0.25849 -0.19424 52 7 O 1S -0.00359 0.00182 -0.01062 0.02674 -0.01797 53 2S -0.26504 0.14107 -0.22111 0.38766 -0.31853 54 2PX 0.11391 0.10231 -0.03892 0.29382 -0.35558 55 2PY -0.03191 0.16405 -0.45181 0.26933 0.17660 56 2PZ 0.12695 0.53050 0.11651 -0.17288 -0.03223 57 3S 0.04416 -0.40440 1.23280 -1.22365 0.61347 58 3PX -0.55000 -0.20733 0.45676 -0.67803 1.19350 59 3PY 0.24167 -0.28366 0.60065 -0.40189 -0.26089 60 3PZ -0.15814 -0.87526 -0.19349 0.36788 0.10436 61 4XX -0.15764 0.04358 -0.03399 0.24613 -0.11462 62 4YY -0.11785 0.02567 -0.00630 -0.06350 -0.14579 63 4ZZ 0.02218 0.07388 -0.17399 0.19450 0.01177 64 4XY 0.03213 0.00596 -0.00603 0.03303 -0.00174 65 4XZ 0.03118 -0.07107 -0.00435 0.04451 -0.00204 66 4YZ 0.00969 -0.09684 -0.01011 0.05263 -0.01724 67 8 O 1S 0.00358 0.00188 0.01060 0.02675 -0.01796 68 2S 0.26497 0.14240 0.22022 0.38771 -0.31835 69 2PX -0.11394 0.10245 0.03803 0.29359 -0.35558 70 2PY -0.03178 -0.16686 -0.45084 -0.26953 -0.17642 71 2PZ -0.12693 0.52951 -0.11973 -0.17279 -0.03216 72 3S -0.04397 -0.41174 -1.23017 -1.22380 0.61290 73 3PX 0.55016 -0.20986 -0.45519 -0.67766 1.19349 74 3PY 0.24128 0.28751 0.59932 0.40244 0.26022 75 3PZ 0.15809 -0.87373 0.19883 0.36777 0.10425 76 4XX 0.15765 0.04378 0.03372 0.24612 -0.11451 77 4YY 0.11780 0.02571 0.00615 -0.06344 -0.14577 78 4ZZ -0.02222 0.07493 0.17353 0.19450 0.01180 79 4XY 0.03209 -0.00602 -0.00603 -0.03329 0.00171 80 4XZ -0.03116 -0.07097 0.00477 0.04445 -0.00209 81 4YZ 0.00972 0.09682 -0.01070 -0.05263 0.01730 82 9 H 1S 0.00000 0.18669 -0.00057 -0.09755 -0.44318 83 2S 0.00013 -0.01009 0.00008 -0.49128 -0.69621 51 52 53 54 55 V V V V V Eigenvalues -- 1.28714 1.39392 1.44132 1.45429 1.51822 1 1 C 1S -0.00002 -0.00458 -0.00994 -0.00001 -0.02090 2 2S -0.00026 0.01344 -0.15607 -0.00014 -0.26978 3 2PX -0.00008 0.03167 0.15662 0.00014 0.27277 4 2PY -0.16445 -0.00004 0.00008 -0.08133 -0.00012 5 2PZ 0.00004 -0.03368 -0.12546 -0.00025 0.06655 6 3S 0.00091 0.16561 1.40329 0.00159 2.35090 7 3PX -0.00029 -0.05709 -0.00011 -0.00023 0.07389 8 3PY -1.07932 -0.00018 0.00089 -0.55880 -0.00036 9 3PZ 0.00001 -0.08580 0.97574 0.00157 0.16200 10 4XX -0.00014 0.14811 -0.00832 0.00007 -0.31773 11 4YY 0.00016 -0.08033 0.09317 0.00002 0.34630 12 4ZZ -0.00004 -0.05339 -0.04933 -0.00005 0.00950 13 4XY -0.21515 -0.00012 0.00006 -0.00311 0.00025 14 4XZ 0.00006 -0.08757 0.07056 0.00003 -0.05422 15 4YZ 0.24411 0.00001 0.00071 -0.50015 -0.00013 16 2 C 1S -0.01142 -0.00032 -0.00408 -0.01258 0.00044 17 2S 0.04331 0.01799 -0.12414 -0.07590 -0.14070 18 2PX 0.03326 -0.04255 -0.01108 0.06104 -0.04268 19 2PY 0.05155 0.00902 -0.06036 0.07687 -0.10015 20 2PZ -0.01597 0.03518 0.17005 0.04461 -0.06144 21 3S -0.14355 0.20137 -0.07123 0.51440 -0.73838 22 3PX 0.32463 -0.03042 -0.29099 0.02320 -0.33240 23 3PY 1.14491 -0.12936 0.42867 1.13370 1.03195 24 3PZ -0.26158 -0.06450 -0.02042 0.08135 0.01972 25 4XX -0.08971 0.07948 -0.03072 -0.03028 -0.19435 26 4YY 0.01253 -0.00033 -0.00691 0.02625 0.03079 27 4ZZ 0.02558 -0.07043 0.02323 -0.02181 0.10645 28 4XY -0.08638 0.04103 -0.01452 -0.01907 0.10390 29 4XZ -0.05961 0.40711 0.23792 0.21292 -0.01789 30 4YZ -0.01569 0.17026 -0.49218 0.04418 0.23185 31 3 C 1S 0.01143 -0.00032 -0.00411 0.01257 0.00044 32 2S -0.04320 0.01796 -0.12430 0.07551 -0.14072 33 2PX -0.03317 -0.04255 -0.01083 -0.06099 -0.04264 34 2PY 0.05154 -0.00895 0.06015 0.07708 0.10025 35 2PZ 0.01600 0.03517 0.17019 -0.04404 -0.06145 36 3S 0.14305 0.20143 -0.07026 -0.51425 -0.73835 37 3PX -0.32343 -0.03041 -0.29091 -0.02315 -0.33353 38 3PY 1.14511 0.12935 -0.43189 1.13275 -1.03094 39 3PZ 0.26157 -0.06448 -0.02022 -0.08139 0.01972 40 4XX 0.08959 0.07939 -0.03080 0.03027 -0.19444 41 4YY -0.01239 -0.00026 -0.00690 -0.02625 0.03093 42 4ZZ -0.02561 -0.07040 0.02321 0.02181 0.10643 43 4XY -0.08641 -0.04111 0.01461 -0.01903 -0.10372 44 4XZ 0.05964 0.40700 0.23897 -0.21214 -0.01817 45 4YZ -0.01560 -0.17058 0.49185 0.04598 -0.23183 46 4 H 1S -0.00008 -0.04170 -0.19850 -0.00029 -0.13983 47 2S -0.00010 -0.12076 -0.54623 -0.00078 -0.37281 48 5 H 1S 0.22335 -0.02981 0.18467 0.19325 0.50271 49 2S 0.24714 -0.05706 0.18915 0.26781 0.41178 50 6 H 1S -0.22340 -0.02979 0.18526 -0.19290 0.50259 51 2S -0.24716 -0.05702 0.18996 -0.26736 0.41165 52 7 O 1S 0.00253 0.00899 0.02980 0.00608 0.03080 53 2S 0.16483 0.13246 0.38116 0.21894 0.29097 54 2PX 0.50374 0.02082 -0.06948 0.24813 -0.17680 55 2PY 0.07115 0.00499 -0.11826 0.00612 -0.20043 56 2PZ 0.11884 -0.09960 0.09817 -0.05790 0.01193 57 3S -0.30934 -0.35240 -1.21671 -0.37552 -1.04697 58 3PX -1.49577 -0.11937 0.30803 -0.85642 0.82769 59 3PY -0.36429 0.01959 0.58246 -0.17359 0.85828 60 3PZ -0.27350 0.32822 -0.25732 0.12686 0.03576 61 4XX 0.13773 -0.00437 0.16400 0.12053 0.21483 62 4YY -0.00831 0.04708 0.10065 0.01193 -0.10881 63 4ZZ -0.01501 0.07127 0.06116 0.02151 0.16745 64 4XY -0.02340 0.00390 0.07504 -0.12807 0.22734 65 4XZ -0.14474 -0.31049 -0.00296 0.31923 -0.00296 66 4YZ -0.11296 0.22507 0.04771 0.16326 0.00125 67 8 O 1S -0.00253 0.00901 0.02983 -0.00600 0.03079 68 2S -0.16490 0.13265 0.38198 -0.21786 0.29072 69 2PX -0.50380 0.02076 -0.06852 -0.24821 -0.17679 70 2PY 0.07144 -0.00498 0.11828 0.00657 0.20054 71 2PZ -0.11879 -0.09961 0.09797 0.05821 0.01196 72 3S 0.30940 -0.35291 -1.21840 0.37215 -1.04645 73 3PX 1.49606 -0.11916 0.30464 0.85679 0.82784 74 3PY -0.36534 -0.01967 -0.58216 -0.17565 -0.85896 75 3PZ 0.27345 0.32826 -0.25690 -0.12777 0.03568 76 4XX -0.13777 -0.00433 0.16438 -0.12030 0.21442 77 4YY 0.00826 0.04717 0.10079 -0.01134 -0.10858 78 4ZZ 0.01503 0.07131 0.06124 -0.02144 0.16744 79 4XY -0.02327 -0.00389 -0.07471 -0.12811 -0.22765 80 4XZ 0.14471 -0.31064 -0.00202 -0.31914 -0.00312 81 4YZ -0.11309 -0.22486 -0.04814 0.16342 -0.00110 82 9 H 1S -0.00008 -0.07179 0.03604 0.00008 -0.10774 83 2S -0.00015 0.04475 0.23352 0.00047 -0.31436 56 57 58 59 60 V V V V V Eigenvalues -- 1.57130 1.68542 1.71639 1.86125 1.91129 1 1 C 1S 0.00000 -0.00002 -0.06585 -0.01419 0.00000 2 2S -0.00001 -0.00039 -0.93228 -0.19531 0.00006 3 2PX -0.00003 -0.00008 0.03540 0.02590 0.00003 4 2PY -0.03716 -0.28941 0.00010 -0.00002 0.03664 5 2PZ 0.00000 0.00000 0.03767 0.05475 0.00005 6 3S -0.00007 0.00173 3.72611 0.79714 -0.00009 7 3PX 0.00007 0.00022 1.09086 -0.10534 -0.00035 8 3PY 0.03780 -0.62339 -0.00031 0.00000 -0.22840 9 3PZ -0.00011 0.00016 0.14678 0.66346 0.00061 10 4XX 0.00005 0.00000 0.20504 -0.23752 -0.00023 11 4YY -0.00008 0.00011 0.09224 0.26537 0.00033 12 4ZZ 0.00002 -0.00012 -0.27655 -0.02689 -0.00009 13 4XY 0.09250 -0.11296 0.00001 0.00020 -0.25677 14 4XZ -0.00005 0.00003 0.04624 -0.25272 -0.00022 15 4YZ -0.26754 -0.16103 0.00006 0.00004 0.03019 16 2 C 1S -0.00675 -0.03277 -0.00443 0.00846 0.01233 17 2S -0.09955 -0.58661 -0.00304 0.18474 0.10740 18 2PX 0.02029 -0.01262 -0.05015 0.14679 -0.06894 19 2PY 0.02339 -0.05523 -0.05229 0.05652 -0.27622 20 2PZ -0.10887 0.00918 -0.04932 -0.00887 0.00737 21 3S 0.80879 5.05219 0.48501 -0.26126 -1.88247 22 3PX -0.43209 -2.85605 -0.13218 0.25977 0.98542 23 3PY 0.68628 2.49111 -0.20397 -0.13129 -1.39388 24 3PZ 0.14450 0.16951 0.08083 -0.02578 -0.00513 25 4XX -0.07612 0.02347 0.12837 0.01601 0.05849 26 4YY 0.01218 0.01800 0.03497 -0.12942 -0.07870 27 4ZZ 0.06655 0.04869 -0.20074 0.18745 0.01473 28 4XY -0.01157 -0.08048 0.01188 -0.50751 -0.21162 29 4XZ -0.36650 0.01688 -0.15010 0.02137 -0.02995 30 4YZ 0.02553 -0.02177 0.10680 0.06981 0.08655 31 3 C 1S 0.00675 0.03277 -0.00446 0.00847 -0.01234 32 2S 0.09960 0.58659 -0.00361 0.18487 -0.10759 33 2PX -0.02026 0.01253 -0.05013 0.14671 0.06895 34 2PY 0.02340 -0.05517 0.05241 -0.05646 -0.27642 35 2PZ 0.10886 -0.00924 -0.04931 -0.00888 -0.00736 36 3S -0.80877 -5.05178 0.48989 -0.26297 1.88255 37 3PX 0.43274 2.85788 -0.13472 0.26086 -0.98681 38 3PY 0.68607 2.48903 0.20157 0.13215 -1.39306 39 3PZ -0.14446 -0.16926 0.08098 -0.02578 0.00505 40 4XX 0.07609 -0.02350 0.12837 0.01669 -0.05828 41 4YY -0.01215 -0.01785 0.03501 -0.13015 0.07867 42 4ZZ -0.06654 -0.04885 -0.20068 0.18747 -0.01484 43 4XY -0.01160 -0.08054 -0.01186 0.50751 -0.21146 44 4XZ 0.36652 -0.01709 -0.15015 0.02127 0.02995 45 4YZ 0.02520 -0.02189 -0.10670 -0.06986 0.08656 46 4 H 1S 0.00003 -0.00008 -0.23962 -0.30563 -0.00024 47 2S 0.00008 -0.00019 -0.24769 -0.29405 -0.00019 48 5 H 1S 0.12361 0.24169 -0.13949 -0.37144 -0.36521 49 2S 0.24141 1.01640 -0.07911 0.04275 -0.43272 50 6 H 1S -0.12371 -0.24175 -0.13927 -0.37169 0.36512 51 2S -0.24146 -1.01646 -0.07810 0.04238 0.43286 52 7 O 1S -0.00075 -0.07906 0.06342 -0.01492 -0.00644 53 2S 0.02078 -1.16570 0.85522 0.14109 0.22898 54 2PX 0.05070 -0.00814 -0.02977 0.10318 -0.10204 55 2PY 0.02805 0.14752 -0.02690 -0.04801 -0.27251 56 2PZ 0.03078 0.02071 -0.00084 0.06295 0.00787 57 3S 0.10093 4.02139 -2.94104 -0.04012 -0.57169 58 3PX -0.06523 0.47208 0.10960 0.32138 -0.05026 59 3PY -0.11004 -1.02968 0.83745 0.06873 0.51491 60 3PZ 0.11658 -0.16256 0.10279 -0.20231 -0.01163 61 4XX -0.05566 -0.29743 0.35149 -0.07235 0.45635 62 4YY -0.00838 -0.57162 0.43735 0.04911 -0.44312 63 4ZZ 0.06810 0.02672 -0.20709 0.04472 0.02421 64 4XY -0.01654 0.03013 -0.05164 0.00924 0.24279 65 4XZ -0.23035 0.00797 0.01365 0.13494 0.05153 66 4YZ 0.41920 -0.08884 0.04922 0.25420 0.11789 67 8 O 1S 0.00074 0.07912 0.06335 -0.01490 0.00645 68 2S -0.02082 1.16643 0.85428 0.14137 -0.22916 69 2PX -0.05065 0.00821 -0.02979 0.10321 0.10164 70 2PY 0.02807 0.14752 0.02679 0.04807 -0.27268 71 2PZ -0.03082 -0.02072 -0.00083 0.06293 -0.00769 72 3S -0.10076 -4.02401 -2.93785 -0.04110 0.57177 73 3PX 0.06509 -0.47262 0.10958 0.32119 0.05096 74 3PY -0.11000 -1.03014 -0.83666 -0.06936 0.51495 75 3PZ -0.11651 0.16269 0.10271 -0.20225 0.01118 76 4XX 0.05564 0.29781 0.35138 -0.07205 -0.45596 77 4YY 0.00844 0.57193 0.43673 0.04896 0.44271 78 4ZZ -0.06818 -0.02689 -0.20704 0.04471 -0.02428 79 4XY -0.01655 0.03037 0.05166 -0.00932 0.24361 80 4XZ 0.23063 -0.00799 0.01363 0.13469 -0.05123 81 4YZ 0.41907 -0.08880 -0.04921 -0.25429 0.11748 82 9 H 1S -0.00001 -0.00007 -0.19068 0.21788 0.00029 83 2S -0.00004 -0.00017 -0.34565 0.09365 0.00014 61 62 63 64 65 V V V V V Eigenvalues -- 1.93712 1.97935 1.99317 2.06396 2.14246 1 1 C 1S -0.05198 0.00007 -0.03843 -0.02845 -0.03552 2 2S -0.45054 -0.00030 -0.05578 0.09835 -0.46991 3 2PX 0.01456 -0.00043 0.08715 0.20150 0.00606 4 2PY 0.00023 -0.37160 -0.00087 -0.00022 0.00007 5 2PZ -0.01540 -0.00024 0.11882 -0.05044 0.01208 6 3S 1.88086 -0.00161 1.18350 0.97985 1.38249 7 3PX 0.72117 0.00089 -0.10029 -0.08079 0.89308 8 3PY -0.00061 0.16613 0.00027 -0.00007 -0.00027 9 3PZ -0.63576 -0.00185 0.81719 -0.60691 0.00973 10 4XX 0.17059 0.00020 0.25356 -0.50206 0.21768 11 4YY -0.34760 0.00034 -0.39911 -0.02478 0.26951 12 4ZZ 0.18860 -0.00062 0.19597 0.56176 -0.49165 13 4XY -0.00074 0.69764 0.00129 0.00053 -0.00005 14 4XZ 0.22997 0.00098 -0.37002 0.14573 0.47993 15 4YZ -0.00015 0.15162 0.00050 -0.00012 -0.00031 16 2 C 1S 0.01719 0.00366 0.00984 0.00640 0.04019 17 2S 0.39615 -0.16345 0.12084 0.15628 0.40520 18 2PX -0.22394 0.07229 -0.14851 0.00577 -0.13915 19 2PY -0.05033 -0.15292 0.09871 0.17631 0.22140 20 2PZ -0.01015 0.01381 0.02110 -0.01811 -0.03664 21 3S -0.17039 -0.01778 -0.05291 -0.03622 -0.42656 22 3PX 0.43801 0.03882 0.00943 -0.07778 0.40562 23 3PY -0.18271 -0.01406 -0.10180 -0.18943 -0.42393 24 3PZ 0.01443 -0.01384 0.05116 -0.00479 -0.06492 25 4XX -0.43578 0.12165 -0.00034 0.38508 0.05928 26 4YY 0.13261 -0.12634 -0.16485 -0.38914 -0.31285 27 4ZZ 0.29303 -0.03602 0.22516 0.08665 0.39483 28 4XY -0.11942 -0.08810 0.26734 -0.03333 0.17151 29 4XZ 0.02063 0.05475 -0.17524 0.03609 0.22969 30 4YZ 0.02739 0.09917 -0.03822 0.00561 0.10272 31 3 C 1S 0.01718 -0.00367 0.00984 0.00640 0.04018 32 2S 0.39584 0.16345 0.12170 0.15637 0.40498 33 2PX -0.22379 -0.07207 -0.14895 0.00557 -0.13927 34 2PY 0.05037 -0.15234 -0.09911 -0.17647 -0.22126 35 2PZ -0.01014 -0.01391 0.02103 -0.01811 -0.03662 36 3S -0.16803 0.01757 -0.05446 -0.03561 -0.42535 37 3PX 0.43697 -0.03810 0.01011 -0.07798 0.40538 38 3PY 0.18069 -0.01426 0.10280 0.18919 0.42307 39 3PZ 0.01444 0.01362 0.05117 -0.00470 -0.06479 40 4XX -0.43561 -0.12257 -0.00122 0.38496 0.05915 41 4YY 0.13241 0.12747 -0.16398 -0.38904 -0.31264 42 4ZZ 0.29304 0.03554 0.22534 0.08673 0.39474 43 4XY 0.11982 -0.08661 -0.26774 0.03252 -0.17185 44 4XZ 0.02070 -0.05386 -0.17544 0.03605 0.22956 45 4YZ -0.02749 0.09901 0.03884 -0.00572 -0.10315 46 4 H 1S 0.02318 0.00154 -0.71804 0.08480 0.30232 47 2S 0.10817 0.00065 -0.26075 -0.02403 -0.03019 48 5 H 1S -0.04061 -0.10355 0.24016 -0.02541 0.16024 49 2S -0.19492 0.00728 -0.11835 -0.00852 -0.27203 50 6 H 1S -0.04030 0.10253 0.24040 -0.02528 0.16023 51 2S -0.19439 -0.00708 -0.11871 -0.00841 -0.27182 52 7 O 1S -0.00185 0.02010 0.01527 0.01248 0.02608 53 2S 0.50722 -0.22565 0.26846 0.23668 -0.04720 54 2PX 0.18403 0.22270 -0.18387 -0.18623 0.02360 55 2PY -0.13651 0.20157 -0.07782 -0.06414 0.10896 56 2PZ -0.11019 0.04094 0.10222 -0.09214 -0.00979 57 3S -0.97102 0.10375 -0.76370 -0.63220 -0.36089 58 3PX -0.07269 -0.30681 0.23142 0.29973 0.19391 59 3PY 0.32770 -0.16597 0.28965 0.26325 0.09588 60 3PZ 0.27814 -0.05958 -0.31473 0.29141 0.11431 61 4XX -0.10283 0.11022 -0.08674 0.03194 0.01267 62 4YY 0.20088 0.00710 0.03611 0.08648 0.03400 63 4ZZ 0.13800 -0.16362 0.20637 -0.02558 0.02961 64 4XY -0.00454 0.30954 -0.20311 -0.08700 -0.06851 65 4XZ -0.07237 0.06206 0.06581 -0.12169 0.32098 66 4YZ -0.18002 0.08088 0.27598 -0.21997 0.02689 67 8 O 1S -0.00181 -0.02017 0.01519 0.01247 0.02607 68 2S 0.50668 0.22487 0.26967 0.23680 -0.04741 69 2PX 0.18443 -0.22139 -0.18487 -0.18640 0.02363 70 2PY 0.13582 0.20147 0.07893 0.06440 -0.10904 71 2PZ -0.11013 -0.04144 0.10199 -0.09213 -0.00976 72 3S -0.97035 -0.10112 -0.76504 -0.63218 -0.36024 73 3PX -0.07308 0.30552 0.23261 0.30005 0.19382 74 3PY -0.32685 -0.16512 -0.29093 -0.26353 -0.09585 75 3PZ 0.27805 0.06104 -0.31435 0.29137 0.11422 76 4XX -0.10314 -0.10964 -0.08668 0.03192 0.01275 77 4YY 0.20134 -0.00740 0.03570 0.08635 0.03381 78 4ZZ 0.13778 0.16289 0.20703 -0.02540 0.02959 79 4XY 0.00473 0.30863 0.20441 0.08735 0.06843 80 4XZ -0.07215 -0.06221 0.06526 -0.12140 0.32110 81 4YZ 0.17996 0.08210 -0.27554 0.21989 -0.02724 82 9 H 1S -0.56018 -0.00023 0.07057 -0.64550 0.01346 83 2S -0.30032 -0.00031 0.11526 -0.19529 -0.07184 66 67 68 69 70 V V V V V Eigenvalues -- 2.18737 2.24265 2.26743 2.37795 2.42047 1 1 C 1S -0.00001 -0.00001 0.00925 0.00000 0.00091 2 2S 0.00002 0.00003 0.33998 0.00002 0.05667 3 2PX 0.00002 0.00006 0.07167 0.00004 0.06740 4 2PY -0.05795 -0.04982 -0.00001 0.03527 -0.00003 5 2PZ -0.00002 -0.00004 0.00978 -0.00004 -0.01468 6 3S 0.00029 0.00034 -0.50010 0.00003 0.05738 7 3PX 0.00003 0.00007 -0.45835 0.00006 0.07848 8 3PY -0.01884 -0.07260 0.00017 0.05339 -0.00002 9 3PZ -0.00016 -0.00027 0.22509 -0.00014 0.26001 10 4XX -0.00009 -0.00029 -0.24048 -0.00003 -0.16278 11 4YY -0.00006 0.00021 -0.21723 0.00004 -0.03918 12 4ZZ 0.00015 0.00008 0.43861 -0.00002 0.19099 13 4XY -0.01641 -0.21607 0.00013 -0.02954 0.00003 14 4XZ 0.00016 0.00042 0.12230 0.00019 0.83943 15 4YZ 0.29724 0.55200 -0.00021 0.47502 -0.00030 16 2 C 1S 0.03425 -0.02785 -0.03118 -0.00915 -0.01601 17 2S 0.50174 -0.26278 -0.20914 -0.07075 -0.04546 18 2PX -0.22685 0.08220 -0.01886 0.01896 -0.04056 19 2PY 0.04049 0.11472 -0.18428 0.06086 -0.09117 20 2PZ 0.04535 0.07143 -0.05336 -0.09444 0.05223 21 3S -1.58061 2.06385 0.40027 0.66345 0.24957 22 3PX 0.61616 -0.95155 -0.29839 -0.31983 -0.23773 23 3PY -0.66240 1.02986 0.21218 0.32693 0.09989 24 3PZ -0.01232 0.27031 -0.08665 -0.34202 0.10608 25 4XX -0.46778 0.13599 0.00910 0.07970 0.07574 26 4YY 0.04631 0.09868 0.23767 0.08384 0.03271 27 4ZZ 0.51779 -0.23267 -0.36219 -0.14345 -0.14092 28 4XY -0.00334 0.17086 0.05429 0.03178 -0.00545 29 4XZ 0.11898 -0.15160 0.32950 0.46417 -0.29747 30 4YZ 0.18126 0.51340 0.12533 -0.40439 -0.05129 31 3 C 1S -0.03425 0.02784 -0.03119 0.00916 -0.01601 32 2S -0.50168 0.26288 -0.20909 0.07086 -0.04547 33 2PX 0.22683 -0.08222 -0.01877 -0.01897 -0.04046 34 2PY 0.04036 0.11480 0.18414 0.06084 0.09116 35 2PZ -0.04537 -0.07149 -0.05328 0.09443 0.05221 36 3S 1.58073 -2.06370 0.40114 -0.66344 0.24947 37 3PX -0.61670 0.95228 -0.29893 0.32013 -0.23772 38 3PY -0.66188 1.02922 -0.21245 0.32679 -0.09972 39 3PZ 0.01225 -0.27033 -0.08647 0.34204 0.10606 40 4XX 0.46780 -0.13560 0.00887 -0.07957 0.07571 41 4YY -0.04629 -0.09901 0.23790 -0.08392 0.03276 42 4ZZ -0.51786 0.23260 -0.36214 0.14341 -0.14091 43 4XY -0.00378 0.17080 -0.05421 0.03179 0.00546 44 4XZ -0.11867 0.15232 0.32934 -0.46450 -0.29756 45 4YZ 0.18130 0.51313 -0.12599 -0.40406 0.05170 46 4 H 1S 0.00003 0.00022 -0.07589 0.00009 0.39206 47 2S -0.00001 -0.00003 -0.13468 0.00001 -0.24325 48 5 H 1S 0.14945 0.08822 -0.04812 0.02202 -0.04785 49 2S -0.23124 0.34687 0.12145 0.11317 0.11334 50 6 H 1S -0.14951 -0.08822 -0.04799 -0.02204 -0.04786 51 2S 0.23123 -0.34689 0.12159 -0.11322 0.11334 52 7 O 1S 0.01714 -0.02013 -0.00555 -0.00140 0.01791 53 2S -0.31804 -0.10203 0.18751 0.00315 0.14270 54 2PX -0.21080 0.07296 -0.03859 0.01686 0.00800 55 2PY 0.17032 -0.02837 -0.07076 -0.00928 0.00270 56 2PZ 0.04208 0.00918 -0.02048 0.08570 0.06884 57 3S 0.00483 0.83041 -0.26831 0.12307 -0.59421 58 3PX 0.12178 0.15952 -0.13584 0.09387 -0.19154 59 3PY -0.17181 -0.19155 0.07272 0.02603 0.21032 60 3PZ -0.09299 -0.11292 0.06871 -0.35005 -0.27813 61 4XX 0.15145 -0.18339 -0.06178 -0.10040 -0.06206 62 4YY 0.01271 -0.04182 0.03169 -0.10559 -0.09666 63 4ZZ -0.22768 0.16239 0.04356 0.19958 0.25009 64 4XY -0.12285 -0.06008 -0.15086 -0.04168 0.05345 65 4XZ 0.07150 0.29463 0.54275 -0.15125 -0.10304 66 4YZ 0.16946 0.21089 0.04658 0.44617 0.48468 67 8 O 1S -0.01713 0.02015 -0.00556 0.00140 0.01792 68 2S 0.31830 0.10224 0.18737 -0.00312 0.14274 69 2PX 0.21091 -0.07302 -0.03861 -0.01687 0.00800 70 2PY 0.17023 -0.02832 0.07078 -0.00926 -0.00272 71 2PZ -0.04216 -0.00928 -0.02047 -0.08573 0.06883 72 3S -0.00540 -0.83112 -0.26783 -0.12314 -0.59440 73 3PX -0.12192 -0.15964 -0.13567 -0.09388 -0.19177 74 3PY -0.17188 -0.19167 -0.07246 0.02608 -0.21024 75 3PZ 0.09322 0.11336 0.06866 0.35019 -0.27808 76 4XX -0.15163 0.18328 -0.06158 0.10036 -0.06215 77 4YY -0.01245 0.04200 0.03148 0.10567 -0.09665 78 4ZZ 0.22768 -0.16237 0.04355 -0.19960 0.25018 79 4XY -0.12265 -0.06010 0.15106 -0.04170 -0.05347 80 4XZ -0.07122 -0.29414 0.54290 0.15147 -0.10320 81 4YZ 0.16961 0.21131 -0.04711 0.44617 -0.48460 82 9 H 1S -0.00021 -0.00027 -0.16172 -0.00009 -0.28742 83 2S -0.00002 -0.00005 0.17838 -0.00001 0.22977 71 72 73 74 75 V V V V V Eigenvalues -- 2.52269 2.55131 2.68951 2.71580 2.72855 1 1 C 1S -0.00001 0.07828 -0.00001 0.00287 0.00001 2 2S 0.00001 -0.41730 -0.00001 0.13888 -0.00012 3 2PX 0.00004 -0.58429 0.00022 0.07522 -0.00014 4 2PY 0.04037 0.00023 0.69516 -0.00045 -0.16235 5 2PZ 0.00003 -0.12382 -0.00002 -0.00013 0.00000 6 3S 0.00015 -2.24658 -0.00005 -0.18973 0.00007 7 3PX -0.00003 -0.77800 0.00035 0.17093 -0.00020 8 3PY -0.06873 0.00029 0.68737 -0.00019 0.10283 9 3PZ 0.00006 -0.19986 0.00002 0.09027 -0.00003 10 4XX -0.00003 -0.37924 0.00063 0.50845 -0.00052 11 4YY 0.00011 -0.10818 -0.00073 -0.63953 0.00065 12 4ZZ -0.00009 0.64465 0.00003 0.13806 -0.00012 13 4XY -0.03885 0.00004 0.83725 -0.00079 -0.02251 14 4XZ -0.00026 -0.03575 0.00011 0.12513 -0.00016 15 4YZ -0.28268 0.00005 0.13448 -0.00014 -0.05757 16 2 C 1S 0.00310 0.03432 0.01273 0.02301 -0.09734 17 2S 0.02842 -0.30999 -0.05232 -0.16150 0.34189 18 2PX -0.01720 0.28972 0.28090 0.31150 -0.28530 19 2PY -0.04728 0.11962 0.35901 0.17625 0.47334 20 2PZ 0.03134 -0.01824 -0.01025 -0.05457 0.02988 21 3S -0.28997 -0.48441 -0.91207 -0.48983 3.93066 22 3PX 0.09982 0.39426 0.85302 0.16899 -1.19480 23 3PY -0.16692 -0.05312 -0.11222 0.18546 1.77722 24 3PZ -0.04114 -0.04272 -0.01872 -0.01535 0.09964 25 4XX 0.10997 -0.34795 -0.48244 -0.09589 -0.09453 26 4YY -0.06143 0.14194 0.56530 -0.04727 0.79719 27 4ZZ -0.06468 0.34995 0.07100 0.16890 -0.78965 28 4XY 0.01102 0.05812 -0.13967 -0.32912 -0.19253 29 4XZ 0.42984 0.05417 0.02706 0.07184 -0.07302 30 4YZ 0.58465 -0.01111 0.08880 0.06634 -0.00020 31 3 C 1S -0.00311 0.03433 -0.01272 0.02323 0.09729 32 2S -0.02840 -0.30997 0.05216 -0.16222 -0.34150 33 2PX 0.01712 0.28963 -0.28032 0.31216 0.28494 34 2PY -0.04725 -0.11979 0.35908 -0.17571 0.47355 35 2PZ -0.03135 -0.01822 0.01020 -0.05463 -0.02971 36 3S 0.28998 -0.48486 0.91162 -0.49902 -3.92943 37 3PX -0.09994 0.39449 -0.85296 0.17212 1.19574 38 3PY -0.16685 0.05304 -0.11175 -0.18159 1.77673 39 3PZ 0.04110 -0.04268 0.01869 -0.01557 -0.09948 40 4XX -0.10996 -0.34806 0.48212 -0.09566 0.09452 41 4YY 0.06143 0.14198 -0.56513 -0.04898 -0.79682 42 4ZZ 0.06466 0.35003 -0.07087 0.17067 0.78925 43 4XY 0.01112 -0.05770 -0.14032 0.32892 -0.19406 44 4XZ -0.42931 0.05409 -0.02692 0.07185 0.07282 45 4YZ 0.58496 0.01110 0.08874 -0.06629 -0.00020 46 4 H 1S -0.00010 0.10879 -0.00002 -0.06893 0.00005 47 2S 0.00000 0.14394 0.00007 0.11240 -0.00014 48 5 H 1S -0.03039 0.13239 -0.06443 -0.04437 -0.23001 49 2S -0.04035 -0.14201 -0.13972 0.09203 0.53409 50 6 H 1S 0.03042 0.13240 0.06439 -0.04397 0.23007 51 2S 0.04032 -0.14209 0.13982 0.09075 -0.53427 52 7 O 1S -0.00544 -0.06417 0.05743 -0.03951 -0.01303 53 2S 0.01922 -0.85763 0.76565 -0.14535 -0.57394 54 2PX -0.01129 0.01597 -0.03248 -0.00935 -0.07890 55 2PY -0.01932 0.06566 -0.00866 -0.08985 0.07425 56 2PZ 0.01369 0.00766 0.00151 -0.00896 0.00266 57 3S -0.00443 2.79661 -2.48073 0.78294 1.67380 58 3PX -0.04756 0.12617 -0.12751 0.37641 0.69063 59 3PY 0.00468 -1.16239 0.95327 0.06611 -0.56547 60 3PZ -0.12053 -0.17698 0.19617 -0.06677 -0.06332 61 4XX -0.06194 0.06370 -0.14976 0.70039 0.25021 62 4YY 0.03029 0.29866 -0.31523 -0.61013 0.01749 63 4ZZ 0.00509 -0.67376 0.58694 -0.27273 -0.29765 64 4XY 0.01476 0.01193 -0.13538 0.02172 -0.18792 65 4XZ -0.53044 -0.02425 -0.01777 0.05721 -0.06335 66 4YZ -0.00570 0.26722 -0.19542 0.03448 0.02823 67 8 O 1S 0.00544 -0.06417 -0.05746 -0.03944 0.01312 68 2S -0.01915 -0.85758 -0.76574 -0.14353 0.57430 69 2PX 0.01129 0.01593 0.03245 -0.00916 0.07898 70 2PY -0.01933 -0.06565 -0.00856 0.09003 0.07401 71 2PZ -0.01369 0.00765 -0.00152 -0.00898 -0.00264 72 3S 0.00425 2.79650 2.48140 0.77747 -1.67563 73 3PX 0.04764 0.12690 0.12854 0.37481 -0.69202 74 3PY 0.00460 1.16226 0.95316 -0.06833 -0.56487 75 3PZ 0.12057 -0.17699 -0.19631 -0.06648 0.06348 76 4XX 0.06187 0.06370 0.15014 0.69978 -0.25197 77 4YY -0.03021 0.29868 0.31497 -0.61040 -0.01596 78 4ZZ -0.00509 -0.67374 -0.58715 -0.27166 0.29830 79 4XY 0.01479 -0.01177 -0.13521 -0.02308 -0.18774 80 4XZ 0.53050 -0.02442 0.01764 0.05737 0.06335 81 4YZ -0.00594 -0.26722 -0.19557 -0.03430 0.02828 82 9 H 1S 0.00013 -0.10874 -0.00006 -0.09366 0.00013 83 2S -0.00005 0.21688 0.00009 0.17213 -0.00016 76 77 78 79 80 V V V V V Eigenvalues -- 2.86861 2.90454 3.10263 3.91135 4.02924 1 1 C 1S -0.08231 -0.00001 0.00001 -0.11734 -0.00001 2 2S 0.27851 0.00007 0.00003 0.91844 0.00000 3 2PX 0.41574 -0.00006 -0.00006 -0.15530 0.00002 4 2PY -0.00018 -0.44435 -0.36149 0.00004 0.08484 5 2PZ 0.11528 0.00005 0.00002 -0.00839 0.00001 6 3S 2.02419 0.00042 0.00013 -1.90375 -0.00025 7 3PX 0.42672 -0.00013 -0.00018 -0.63118 0.00019 8 3PY -0.00014 -0.54740 -0.63531 0.00027 0.55983 9 3PZ 0.14086 0.00004 0.00000 -0.28452 -0.00010 10 4XX -0.30005 -0.00031 -0.00028 -0.54280 -0.00005 11 4YY 0.66390 0.00039 0.00035 -0.37097 0.00007 12 4ZZ -0.44051 -0.00005 0.00001 -0.50848 -0.00002 13 4XY 0.00044 -0.43481 -0.49926 0.00005 -0.07867 14 4XZ 0.14643 -0.00005 0.00003 -0.00287 -0.00001 15 4YZ -0.00004 -0.21851 -0.04500 0.00000 -0.06415 16 2 C 1S 0.01502 0.00770 0.03098 0.08061 -0.04608 17 2S -0.22709 -0.00251 -0.22759 -0.53816 0.39559 18 2PX 0.36372 0.28209 0.28589 -0.03235 0.09511 19 2PY 0.08201 0.42187 0.23243 -0.02004 -0.09216 20 2PZ -0.02552 -0.03456 -0.03665 0.01795 -0.01300 21 3S -0.66562 -0.18877 -0.89122 -0.76979 -2.88296 22 3PX 0.37508 0.50388 0.87355 0.35754 2.01862 23 3PY 0.23545 0.15263 0.26655 0.04154 -0.96313 24 3PZ -0.02831 -0.07121 -0.11507 -0.05502 -0.14405 25 4XX -0.44611 -0.51235 -0.26804 0.37708 -0.26846 26 4YY 0.19176 0.60875 0.21901 0.30332 -0.30874 27 4ZZ 0.14675 0.00882 0.17834 0.38127 -0.10352 28 4XY -0.13218 0.48884 -0.86579 0.13456 0.05583 29 4XZ 0.03144 0.08107 0.08330 -0.00043 0.01213 30 4YZ -0.00342 -0.04038 0.05758 -0.02412 -0.00080 31 3 C 1S 0.01505 -0.00771 -0.03098 0.08060 0.04609 32 2S -0.22713 0.00246 0.22754 -0.53802 -0.39572 33 2PX 0.36381 -0.28166 -0.28565 -0.03231 -0.09519 34 2PY -0.08242 0.42207 0.23260 0.02009 -0.09208 35 2PZ -0.02551 0.03456 0.03662 0.01794 0.01299 36 3S -0.66637 0.18859 0.89108 -0.77068 2.88271 37 3PX 0.37538 -0.50367 -0.87333 0.35808 -2.01935 38 3PY -0.23548 0.15292 0.26714 -0.04139 -0.96168 39 3PZ -0.02831 0.07118 0.11505 -0.05502 0.14393 40 4XX -0.44615 0.51286 0.26686 0.37682 0.26862 41 4YY 0.19179 -0.60935 -0.21787 0.30338 0.30874 42 4ZZ 0.14688 -0.00885 -0.17833 0.38125 0.10358 43 4XY 0.13264 0.48788 -0.86618 -0.13460 0.05584 44 4XZ 0.03147 -0.08103 -0.08325 -0.00039 -0.01210 45 4YZ 0.00335 -0.04035 0.05761 0.02410 -0.00077 46 4 H 1S 0.03980 -0.00002 0.00003 0.23595 0.00002 47 2S -0.19816 -0.00004 -0.00001 0.06585 0.00008 48 5 H 1S 0.05084 0.21584 -0.29968 0.04075 -0.00035 49 2S -0.01752 -0.18759 0.05984 -0.00276 -0.64089 50 6 H 1S 0.05090 -0.21584 0.29969 0.04073 0.00037 51 2S -0.01768 0.18760 -0.05981 -0.00298 0.64095 52 7 O 1S 0.00322 -0.02242 0.01052 -0.36711 0.42080 53 2S 0.06929 0.04785 0.14347 -0.25902 0.52904 54 2PX -0.04143 0.02580 -0.04044 -0.06483 0.04940 55 2PY -0.03133 -0.02258 0.02670 0.13831 -0.19153 56 2PZ 0.00446 0.00031 0.01316 0.01869 -0.03207 57 3S -0.21305 0.03858 -0.66914 4.17072 -5.43048 58 3PX 1.21313 -0.68858 -1.18394 -0.02110 -0.71349 59 3PY 0.39061 -0.06576 -0.21003 -0.83421 0.92903 60 3PZ 0.00458 -0.03311 -0.02184 -0.08822 0.18363 61 4XX 0.24487 -0.05834 -0.61175 -1.24002 1.20261 62 4YY -0.21605 -0.00374 0.48608 -1.09500 1.30115 63 4ZZ 0.01968 -0.10179 0.08140 -1.26990 1.54867 64 4XY -0.86100 0.69677 0.39152 0.12706 0.13591 65 4XZ -0.19988 0.01712 0.14451 -0.00324 0.00482 66 4YZ -0.02826 0.00252 0.07441 0.04513 -0.04274 67 8 O 1S 0.00323 0.02242 -0.01052 -0.36704 -0.42087 68 2S 0.06948 -0.04782 -0.14343 -0.25894 -0.52910 69 2PX -0.04138 -0.02583 0.04050 -0.06492 -0.04954 70 2PY 0.03136 -0.02258 0.02667 -0.13822 -0.19153 71 2PZ 0.00446 -0.00030 -0.01316 0.01869 0.03209 72 3S -0.21370 -0.03880 0.66909 4.16984 5.43138 73 3PX 1.21256 0.68896 1.18396 -0.02077 0.71413 74 3PY -0.39165 -0.06641 -0.21095 0.83404 0.92867 75 3PZ 0.00460 0.03311 0.02181 -0.08823 -0.18371 76 4XX 0.24576 0.05922 0.61227 -1.23999 -1.20270 77 4YY -0.21707 0.00284 -0.48665 -1.09463 -1.30156 78 4ZZ 0.01977 0.10182 -0.08139 -1.26962 -1.54892 79 4XY 0.86040 0.69704 0.39075 -0.12697 0.13581 80 4XZ -0.19994 -0.01717 -0.14457 -0.00327 -0.00488 81 4YZ 0.02842 0.00253 0.07452 -0.04512 -0.04276 82 9 H 1S -0.03056 0.00000 -0.00002 0.19845 0.00000 83 2S -0.15186 -0.00005 -0.00001 -0.05264 -0.00001 81 82 83 V V V Eigenvalues -- 4.14597 4.29393 4.33731 1 1 C 1S 0.07119 -0.46884 0.00002 2 2S -0.17055 2.70199 -0.00011 3 2PX -0.06472 -0.18376 -0.00001 4 2PY 0.00002 0.00010 -0.01414 5 2PZ -0.01265 -0.03319 0.00000 6 3S -1.48263 2.30835 -0.00016 7 3PX -0.52470 0.00006 -0.00013 8 3PY 0.00025 -0.00013 -0.22901 9 3PZ 0.01575 -0.06663 0.00002 10 4XX 0.12135 -1.89154 0.00009 11 4YY 0.27278 -2.03342 0.00007 12 4ZZ 0.24246 -1.77131 0.00008 13 4XY 0.00005 -0.00006 0.01480 14 4XZ -0.01446 -0.03113 0.00000 15 4YZ 0.00000 0.00002 0.00552 16 2 C 1S -0.31722 -0.04724 -0.33210 17 2S 2.06891 0.45083 1.96106 18 2PX 0.13557 0.02798 0.15451 19 2PY 0.13847 0.04832 -0.29135 20 2PZ -0.00258 -0.00320 -0.01757 21 3S 0.41116 0.22369 1.80479 22 3PX 0.13989 0.10727 0.08850 23 3PY 0.05831 -0.20430 0.38897 24 3PZ -0.03314 0.01246 -0.00840 25 4XX -1.34213 -0.29574 -1.44386 26 4YY -1.18782 -0.22566 -1.67821 27 4ZZ -1.18047 -0.19357 -1.19452 28 4XY 0.00532 -0.00648 -0.07189 29 4XZ 0.02110 -0.00313 0.02999 30 4YZ -0.01000 0.00645 0.00988 31 3 C 1S -0.31723 -0.04721 0.33208 32 2S 2.06906 0.45064 -1.96100 33 2PX 0.13547 0.02791 -0.15471 34 2PY -0.13856 -0.04837 -0.29126 35 2PZ -0.00258 -0.00320 0.01754 36 3S 0.41089 0.22379 -1.80483 37 3PX 0.14006 0.10728 -0.08820 38 3PY -0.05822 0.20414 0.38900 39 3PZ -0.03314 0.01246 0.00842 40 4XX -1.34225 -0.29558 1.44372 41 4YY -1.18789 -0.22551 1.67824 42 4ZZ -1.18052 -0.19346 1.19447 43 4XY -0.00518 0.00651 -0.07167 44 4XZ 0.02110 -0.00314 -0.02997 45 4YZ 0.00998 -0.00644 0.00993 46 4 H 1S 0.04423 0.11003 0.00000 47 2S 0.05780 -0.50543 0.00001 48 5 H 1S 0.20180 -0.00022 0.14231 49 2S -0.25717 -0.16108 -0.31132 50 6 H 1S 0.20180 -0.00022 -0.14229 51 2S -0.25729 -0.16101 0.31133 52 7 O 1S -0.13354 0.08034 -0.05854 53 2S -0.21226 -0.05063 0.05033 54 2PX 0.04718 -0.02172 -0.05283 55 2PY 0.03997 -0.07432 0.05503 56 2PZ 0.01445 -0.01528 0.01401 57 3S 1.81173 -0.90365 0.59491 58 3PX 0.17628 -0.04250 -0.28521 59 3PY -0.43684 -0.11243 -0.01739 60 3PZ -0.11108 -0.00716 -0.00672 61 4XX -0.22196 0.37352 -0.46173 62 4YY -0.41755 0.50531 -0.22251 63 4ZZ -0.50785 0.18950 -0.12061 64 4XY -0.09036 0.17540 0.14773 65 4XZ -0.03613 0.02676 0.04925 66 4YZ 0.04447 0.06143 -0.00909 67 8 O 1S -0.13354 0.08033 0.05851 68 2S -0.21225 -0.05061 -0.05035 69 2PX 0.04716 -0.02169 0.05288 70 2PY -0.04000 0.07437 0.05499 71 2PZ 0.01446 -0.01529 -0.01402 72 3S 1.81174 -0.90360 -0.59458 73 3PX 0.17650 -0.04231 0.28524 74 3PY 0.43667 0.11250 -0.01755 75 3PZ -0.11112 -0.00717 0.00669 76 4XX -0.22188 0.37333 0.46184 77 4YY -0.41768 0.50550 0.22223 78 4ZZ -0.50784 0.18947 0.12053 79 4XY 0.09016 -0.17527 0.14754 80 4XZ -0.03617 0.02671 -0.04928 81 4YZ -0.04446 -0.06147 -0.00906 82 9 H 1S 0.08874 0.08957 0.00000 83 2S 0.12249 -0.55711 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06520 0.34358 3 2PX 0.02074 -0.03590 0.38759 4 2PY -0.00001 0.00001 -0.00004 0.29289 5 2PZ 0.00526 -0.00664 -0.02342 0.00001 0.46473 6 3S -0.14971 0.25933 -0.06775 0.00003 -0.03030 7 3PX 0.01429 -0.03013 0.13920 -0.00002 -0.01591 8 3PY 0.00000 0.00001 -0.00002 0.07118 0.00001 9 3PZ 0.00787 -0.01363 -0.01007 0.00001 0.15649 10 4XX -0.01734 -0.00057 0.00113 0.00002 0.01085 11 4YY -0.01310 -0.01013 0.02192 -0.00003 0.00528 12 4ZZ -0.01816 0.00042 -0.02007 0.00001 -0.01542 13 4XY 0.00000 0.00000 0.00001 0.02832 0.00000 14 4XZ 0.00066 -0.00160 0.01334 0.00000 -0.02174 15 4YZ 0.00000 0.00000 0.00000 0.00681 0.00000 16 2 C 1S -0.00337 0.00827 0.01491 -0.00233 0.00053 17 2S 0.00706 -0.02042 -0.03601 0.00502 0.00137 18 2PX -0.00851 0.02089 0.03443 -0.04666 -0.00040 19 2PY 0.00828 -0.02894 -0.01978 -0.01975 -0.00617 20 2PZ -0.00267 0.01043 -0.00408 0.01277 -0.02153 21 3S 0.00826 -0.01779 -0.06518 -0.01851 -0.00233 22 3PX -0.00493 0.00563 0.02249 -0.03779 0.00037 23 3PY 0.00517 -0.00983 0.00654 -0.03196 -0.00287 24 3PZ -0.00266 0.00902 0.00059 0.00748 -0.01455 25 4XX -0.00113 0.00352 0.01015 -0.00338 0.00145 26 4YY 0.00098 -0.00231 -0.00419 0.00330 -0.00028 27 4ZZ -0.00053 0.00080 0.00030 -0.00117 -0.00041 28 4XY 0.00231 -0.00535 -0.00822 0.01137 -0.00168 29 4XZ -0.00037 0.00095 0.00070 -0.00172 -0.00014 30 4YZ -0.00039 0.00111 0.00071 -0.00180 0.00069 31 3 C 1S -0.00337 0.00827 0.01491 0.00232 0.00053 32 2S 0.00706 -0.02042 -0.03601 -0.00500 0.00137 33 2PX -0.00851 0.02092 0.03448 0.04662 -0.00040 34 2PY -0.00828 0.02893 0.01974 -0.01980 0.00617 35 2PZ -0.00267 0.01043 -0.00408 -0.01278 -0.02153 36 3S 0.00826 -0.01780 -0.06517 0.01855 -0.00232 37 3PX -0.00494 0.00564 0.02251 0.03774 0.00037 38 3PY -0.00516 0.00983 -0.00657 -0.03199 0.00287 39 3PZ -0.00266 0.00902 0.00059 -0.00749 -0.01454 40 4XX -0.00114 0.00352 0.01016 0.00339 0.00146 41 4YY 0.00098 -0.00232 -0.00420 -0.00331 -0.00028 42 4ZZ -0.00053 0.00080 0.00030 0.00117 -0.00041 43 4XY -0.00230 0.00534 0.00822 0.01136 0.00168 44 4XZ -0.00037 0.00095 0.00070 0.00172 -0.00014 45 4YZ 0.00039 -0.00111 -0.00072 -0.00180 -0.00069 46 4 H 1S -0.06061 0.12696 -0.19502 0.00007 0.20112 47 2S -0.01354 0.03918 -0.14221 0.00005 0.17487 48 5 H 1S -0.00780 0.02118 0.02848 -0.02894 0.00598 49 2S -0.00835 0.02530 0.04798 -0.03138 0.00559 50 6 H 1S -0.00780 0.02118 0.02849 0.02892 0.00598 51 2S -0.00835 0.02530 0.04799 0.03135 0.00559 52 7 O 1S 0.00338 -0.00165 -0.02088 -0.02715 -0.00442 53 2S -0.00617 0.00203 0.05019 0.06503 0.01110 54 2PX 0.03517 -0.07158 -0.10578 -0.18322 -0.02619 55 2PY 0.05882 -0.12960 -0.19598 -0.21888 -0.04715 56 2PZ 0.00883 -0.02131 -0.02178 -0.04201 -0.00360 57 3S 0.02074 -0.05294 0.03952 0.03467 0.00766 58 3PX 0.01064 -0.02326 -0.05285 -0.08132 -0.01299 59 3PY 0.03468 -0.07474 -0.11432 -0.13329 -0.03031 60 3PZ 0.00417 -0.01139 -0.01049 -0.02483 -0.02607 61 4XX -0.00057 0.00017 -0.01095 -0.00160 0.00116 62 4YY -0.00718 0.01320 0.01544 0.01065 0.00398 63 4ZZ 0.00126 -0.00195 -0.00295 -0.00194 -0.00349 64 4XY -0.00458 0.00866 0.00112 0.00538 0.00177 65 4XZ -0.00079 0.00158 0.00120 0.00116 -0.00700 66 4YZ -0.00172 0.00313 0.00358 0.00382 -0.00657 67 8 O 1S 0.00338 -0.00165 -0.02087 0.02716 -0.00442 68 2S -0.00617 0.00203 0.05016 -0.06507 0.01111 69 2PX 0.03513 -0.07149 -0.10553 0.18315 -0.02617 70 2PY -0.05885 0.12965 0.19592 -0.21913 0.04719 71 2PZ 0.00883 -0.02131 -0.02175 0.04204 -0.00360 72 3S 0.02074 -0.05296 0.03951 -0.03470 0.00766 73 3PX 0.01061 -0.02321 -0.05273 0.08126 -0.01297 74 3PY -0.03469 0.07475 0.11427 -0.13341 0.03032 75 3PZ 0.00417 -0.01139 -0.01048 0.02485 -0.02608 76 4XX -0.00057 0.00016 -0.01095 0.00161 0.00116 77 4YY -0.00719 0.01321 0.01543 -0.01066 0.00398 78 4ZZ 0.00126 -0.00195 -0.00295 0.00194 -0.00350 79 4XY 0.00457 -0.00865 -0.00110 0.00537 -0.00177 80 4XZ -0.00079 0.00158 0.00120 -0.00116 -0.00700 81 4YZ 0.00172 -0.00313 -0.00358 0.00382 0.00657 82 9 H 1S -0.05907 0.12028 -0.08069 0.00002 -0.26385 83 2S -0.00935 0.02759 -0.05225 0.00002 -0.22869 6 7 8 9 10 6 3S 0.22949 7 3PX -0.02831 0.05581 8 3PY 0.00001 -0.00001 0.02629 9 3PZ -0.01593 -0.00263 0.00000 0.06717 10 4XX -0.00029 -0.00011 0.00000 0.00278 0.00180 11 4YY -0.01282 0.00711 -0.00001 0.00032 -0.00087 12 4ZZ 0.00588 -0.00609 0.00000 -0.00261 -0.00020 13 4XY 0.00000 0.00000 0.00472 0.00000 0.00000 14 4XZ -0.00139 0.00530 0.00000 -0.00317 -0.00072 15 4YZ 0.00000 0.00000 0.00062 0.00000 0.00000 16 2 C 1S 0.01107 0.01058 -0.00195 0.00071 -0.00191 17 2S -0.01447 -0.01770 0.00543 -0.00254 0.00470 18 2PX 0.03514 0.02062 -0.04309 0.00454 -0.01329 19 2PY -0.03994 -0.01547 -0.00133 -0.00911 -0.00172 20 2PZ 0.00631 -0.02567 0.01077 -0.03202 -0.00086 21 3S -0.00463 -0.02366 -0.00614 -0.00112 0.00097 22 3PX 0.00329 0.00727 -0.01077 -0.00140 -0.00389 23 3PY -0.01296 0.00064 -0.00424 -0.00170 -0.00044 24 3PZ 0.00621 -0.01559 0.00584 -0.02680 -0.00080 25 4XX 0.00044 0.00290 0.00151 -0.00013 0.00076 26 4YY -0.00129 -0.00146 -0.00114 -0.00030 -0.00028 27 4ZZ 0.00126 0.00065 -0.00072 0.00053 -0.00050 28 4XY -0.00577 -0.00362 0.00530 -0.00102 -0.00010 29 4XZ 0.00073 0.00004 -0.00137 -0.00325 0.00002 30 4YZ 0.00082 -0.00089 -0.00108 -0.00206 -0.00001 31 3 C 1S 0.01107 0.01058 0.00194 0.00071 -0.00191 32 2S -0.01447 -0.01770 -0.00542 -0.00254 0.00471 33 2PX 0.03517 0.02066 0.04307 0.00455 -0.01330 34 2PY 0.03991 0.01546 -0.00137 0.00910 0.00173 35 2PZ 0.00631 -0.02567 -0.01076 -0.03200 -0.00086 36 3S -0.00463 -0.02366 0.00615 -0.00112 0.00097 37 3PX 0.00330 0.00728 0.01076 -0.00140 -0.00388 38 3PY 0.01296 -0.00064 -0.00425 0.00170 0.00044 39 3PZ 0.00621 -0.01559 -0.00584 -0.02679 -0.00080 40 4XX 0.00045 0.00290 -0.00151 -0.00013 0.00076 41 4YY -0.00130 -0.00147 0.00113 -0.00030 -0.00028 42 4ZZ 0.00126 0.00065 0.00072 0.00053 -0.00050 43 4XY 0.00577 0.00362 0.00530 0.00102 0.00010 44 4XZ 0.00073 0.00004 0.00137 -0.00325 0.00002 45 4YZ -0.00082 0.00089 -0.00108 0.00206 0.00001 46 4 H 1S 0.10593 -0.07971 0.00003 0.05503 0.00642 47 2S 0.03161 -0.05805 0.00002 0.03764 0.00672 48 5 H 1S 0.03144 0.01565 -0.02266 0.00639 -0.00207 49 2S 0.03151 0.02282 -0.02310 0.00706 -0.00115 50 6 H 1S 0.03144 0.01566 0.02265 0.00639 -0.00207 51 2S 0.03151 0.02284 0.02309 0.00706 -0.00116 52 7 O 1S 0.02921 0.00318 -0.00227 -0.00070 0.00126 53 2S -0.07481 -0.00752 0.00182 0.00094 -0.00206 54 2PX -0.03972 -0.03703 -0.07653 -0.00556 0.01446 55 2PY -0.09517 -0.06674 -0.01755 -0.01562 -0.01159 56 2PZ -0.00880 0.00036 -0.02456 0.07508 -0.00465 57 3S -0.13194 -0.01432 -0.00674 -0.00018 -0.00785 58 3PX -0.00656 -0.01764 -0.03769 -0.00105 0.00804 59 3PY -0.05543 -0.03858 -0.00739 -0.01001 -0.00727 60 3PZ -0.00204 0.00470 -0.01583 0.04848 -0.00345 61 4XX 0.00092 -0.00418 -0.00047 0.00031 0.00023 62 4YY 0.00969 0.00508 0.00103 0.00120 0.00088 63 4ZZ 0.00053 -0.00009 0.00060 -0.00148 -0.00020 64 4XY 0.00620 0.00024 0.00316 0.00047 -0.00086 65 4XZ 0.00145 0.00000 0.00027 -0.00182 -0.00043 66 4YZ 0.00209 0.00117 0.00111 -0.00503 0.00014 67 8 O 1S 0.02922 0.00318 0.00227 -0.00070 0.00126 68 2S -0.07482 -0.00751 -0.00182 0.00093 -0.00207 69 2PX -0.03965 -0.03694 0.07654 -0.00555 0.01448 70 2PY 0.09520 0.06676 -0.01764 0.01562 0.01155 71 2PZ -0.00879 0.00039 0.02457 0.07504 -0.00465 72 3S -0.13196 -0.01430 0.00675 -0.00018 -0.00786 73 3PX -0.00651 -0.01759 0.03770 -0.00104 0.00805 74 3PY 0.05543 0.03859 -0.00744 0.01001 0.00724 75 3PZ -0.00203 0.00471 0.01584 0.04845 -0.00345 76 4XX 0.00092 -0.00418 0.00048 0.00031 0.00023 77 4YY 0.00970 0.00508 -0.00104 0.00120 0.00088 78 4ZZ 0.00053 -0.00009 -0.00060 -0.00148 -0.00020 79 4XY -0.00619 -0.00023 0.00316 -0.00047 0.00086 80 4XZ 0.00145 0.00000 -0.00027 -0.00182 -0.00043 81 4YZ -0.00209 -0.00116 0.00111 0.00503 -0.00014 82 9 H 1S 0.11763 -0.02801 0.00001 -0.07741 -0.00622 83 2S 0.04036 -0.01122 0.00001 -0.04423 -0.00668 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00073 0.00092 0.00089 -0.00029 17 2S -0.00468 0.00133 -0.00207 -0.00221 0.00064 18 2PX 0.01095 -0.00236 0.00435 0.00186 -0.00249 19 2PY 0.00483 -0.00217 -0.00156 -0.00051 -0.00113 20 2PZ 0.00079 -0.00201 0.00084 0.00056 -0.00624 21 3S -0.00409 0.00321 -0.00143 -0.00267 0.00056 22 3PX 0.00505 -0.00212 -0.00332 0.00049 -0.00232 23 3PY 0.00164 -0.00089 -0.00319 0.00067 -0.00084 24 3PZ 0.00168 -0.00251 0.00096 -0.00147 -0.00478 25 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 26 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 27 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 28 4XY 0.00008 0.00028 0.00031 -0.00028 0.00045 29 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 30 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 31 3 C 1S 0.00221 -0.00073 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00133 0.00206 -0.00221 -0.00064 33 2PX 0.01095 -0.00236 -0.00433 0.00186 0.00248 34 2PY -0.00484 0.00217 -0.00156 0.00051 -0.00113 35 2PZ 0.00080 -0.00201 -0.00084 0.00057 0.00624 36 3S -0.00409 0.00321 0.00143 -0.00268 -0.00056 37 3PX 0.00505 -0.00212 0.00332 0.00049 0.00232 38 3PY -0.00165 0.00089 -0.00319 -0.00067 -0.00084 39 3PZ 0.00169 -0.00251 -0.00096 -0.00147 0.00478 40 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 41 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 42 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 43 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 44 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 45 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 46 4 H 1S -0.01159 0.00171 -0.00001 -0.01878 0.00000 47 2S -0.00587 -0.00203 0.00000 -0.01931 0.00000 48 5 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00096 49 2S 0.00054 -0.00103 0.00088 0.00197 -0.00104 50 6 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00096 51 2S 0.00054 -0.00103 -0.00088 0.00197 0.00104 52 7 O 1S -0.00617 0.00330 -0.00569 -0.00110 -0.00185 53 2S 0.01479 -0.00726 0.01358 0.00253 0.00431 54 2PX -0.02032 0.01003 -0.00842 -0.00189 -0.00576 55 2PY 0.00414 0.00878 -0.02799 -0.00548 -0.00782 56 2PZ -0.00877 0.01427 -0.00627 0.02444 0.02266 57 3S 0.02305 -0.00862 0.01107 0.00280 0.00528 58 3PX -0.01196 0.00569 -0.00268 -0.00045 -0.00292 59 3PY 0.00291 0.00507 -0.01768 -0.00318 -0.00525 60 3PZ -0.00699 0.01121 -0.00399 0.01884 0.01591 61 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 62 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 63 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 64 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 65 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 66 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 67 8 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 68 2S 0.01481 -0.00726 -0.01357 0.00252 -0.00431 69 2PX -0.02034 0.01003 0.00838 -0.00188 0.00576 70 2PY -0.00410 -0.00878 -0.02801 0.00548 -0.00783 71 2PZ -0.00878 0.01427 0.00627 0.02442 -0.02268 72 3S 0.02307 -0.00862 -0.01105 0.00280 -0.00529 73 3PX -0.01197 0.00569 0.00265 -0.00045 0.00291 74 3PY -0.00289 -0.00507 -0.01769 0.00318 -0.00525 75 3PZ -0.00700 0.01122 0.00399 0.01883 -0.01593 76 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 77 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 78 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 79 4XY -0.00081 0.00028 0.00003 0.00007 0.00018 80 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 81 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 82 9 H 1S -0.01330 0.01624 0.00000 0.01370 0.00000 83 2S -0.01053 0.01651 0.00000 0.01872 0.00000 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06550 0.33412 18 2PX -0.01796 0.02992 0.34506 19 2PY -0.00896 0.01671 -0.04491 0.43265 20 2PZ 0.00149 0.00111 0.00765 0.00792 0.39379 21 3S -0.14345 0.24645 0.07193 -0.00075 -0.01358 22 3PX -0.02261 0.04538 0.08552 -0.01350 0.02332 23 3PY -0.00320 -0.00029 -0.01655 0.10210 0.00283 24 3PZ 0.00271 -0.00244 0.01761 0.00716 0.26153 25 4XX -0.01799 -0.00061 -0.01476 -0.02037 0.00184 26 4YY -0.01931 0.00147 0.01022 0.00874 -0.00067 27 4ZZ -0.01088 -0.01795 0.00282 0.00127 -0.00018 28 4XY 0.00388 -0.00796 -0.02027 0.00411 0.00236 29 4XZ 0.00040 -0.00094 0.00206 0.00210 -0.00147 30 4YZ 0.00003 0.00015 0.00267 0.00019 0.01471 31 3 C 1S 0.02194 -0.04474 -0.00123 -0.08894 0.00123 32 2S -0.04474 0.08335 0.00243 0.18003 0.00013 33 2PX -0.00116 0.00230 0.04664 0.01455 0.02218 34 2PY 0.08894 -0.18003 -0.01483 -0.31199 -0.00212 35 2PZ 0.00124 0.00012 0.02219 0.00208 0.33230 36 3S -0.00708 0.02925 -0.01255 0.14212 -0.00783 37 3PX 0.00624 -0.01274 0.03365 0.02605 0.01561 38 3PY 0.00862 -0.02508 -0.00188 -0.07243 -0.00057 39 3PZ 0.00035 0.00171 0.01419 0.00155 0.21633 40 4XX 0.00468 -0.01084 0.00111 -0.01629 0.00083 41 4YY -0.00538 0.01022 -0.00199 0.00658 0.00098 42 4ZZ 0.00214 -0.00454 0.00053 -0.00688 -0.00125 43 4XY 0.00074 -0.00195 -0.00981 0.00455 -0.00152 44 4XZ -0.00033 0.00104 0.00028 0.00150 0.00580 45 4YZ -0.00012 -0.00012 -0.00092 -0.00063 -0.01972 46 4 H 1S -0.00636 0.01666 -0.02713 -0.00754 0.00319 47 2S -0.00730 0.02012 -0.03730 0.00284 0.00721 48 5 H 1S -0.06804 0.13463 0.18500 -0.18503 -0.00941 49 2S -0.01826 0.04265 0.14254 -0.15537 -0.01128 50 6 H 1S 0.01716 -0.03813 -0.00482 -0.04709 0.00032 51 2S 0.01905 -0.04044 -0.02249 -0.07996 -0.00104 52 7 O 1S -0.00192 0.00452 -0.00972 0.00265 0.00194 53 2S 0.00765 -0.01533 0.02112 -0.01993 -0.00656 54 2PX 0.00785 -0.01800 -0.01626 -0.05794 -0.00182 55 2PY -0.02368 0.05760 -0.02616 0.05327 0.01257 56 2PZ -0.00161 -0.00347 -0.01353 -0.00168 -0.15707 57 3S -0.00187 -0.00230 0.06460 0.02652 0.00052 58 3PX 0.00538 -0.01089 -0.00577 -0.03673 -0.00408 59 3PY -0.01492 0.03903 -0.02369 0.03410 0.00403 60 3PZ -0.00024 -0.00392 -0.01570 -0.00403 -0.14577 61 4XX 0.00062 -0.00030 -0.00242 -0.00185 0.00056 62 4YY 0.00130 -0.00245 -0.00073 -0.00245 -0.00063 63 4ZZ 0.00097 -0.00114 -0.00081 -0.00427 -0.00070 64 4XY 0.00136 -0.00306 0.00176 -0.00722 -0.00023 65 4XZ 0.00007 -0.00027 0.00096 -0.00003 0.00713 66 4YZ 0.00004 -0.00019 0.00069 0.00038 0.00180 67 8 O 1S 0.00612 -0.00660 0.03518 0.00965 -0.00567 68 2S -0.00891 0.00820 -0.08216 -0.03315 0.01016 69 2PX -0.06665 0.14007 -0.30563 -0.13740 0.02702 70 2PY -0.02577 0.05559 -0.11866 -0.04146 0.02521 71 2PZ 0.00773 -0.01999 0.03989 0.01395 0.05515 72 3S 0.00030 -0.01721 -0.06249 0.03325 0.03252 73 3PX -0.03486 0.07039 -0.16406 -0.07363 0.00873 74 3PY -0.02166 0.04314 -0.08248 -0.03039 0.02603 75 3PZ 0.00574 -0.01412 0.02511 0.00613 0.00174 76 4XX -0.00580 0.00979 -0.00091 -0.00909 0.00113 77 4YY -0.00042 0.00094 -0.00638 -0.00054 0.00147 78 4ZZ 0.00321 -0.00453 0.00369 -0.00310 -0.00458 79 4XY -0.00591 0.01115 -0.01652 0.00408 0.00175 80 4XZ 0.00152 -0.00274 0.00404 0.00161 0.01063 81 4YZ 0.00098 -0.00164 0.00328 0.00021 0.00628 82 9 H 1S -0.00126 0.00004 -0.00605 -0.00572 -0.00324 83 2S -0.00064 -0.00200 -0.00794 -0.00187 -0.04946 21 22 23 24 25 21 3S 0.22593 22 3PX 0.04319 0.03685 23 3PY 0.00825 -0.00130 0.03360 24 3PZ -0.00935 0.01852 0.00179 0.17724 25 4XX -0.00290 -0.00098 -0.00353 0.00062 0.00269 26 4YY 0.00264 0.00090 0.00053 0.00011 -0.00118 27 4ZZ -0.01109 -0.00137 0.00080 0.00011 -0.00025 28 4XY -0.01090 -0.00545 -0.00061 0.00088 0.00054 29 4XZ -0.00011 0.00009 0.00026 0.00028 -0.00013 30 4YZ 0.00013 0.00117 0.00009 0.01008 0.00003 31 3 C 1S -0.00708 0.00624 -0.00862 0.00035 0.00468 32 2S 0.02926 -0.01273 0.02509 0.00171 -0.01083 33 2PX -0.01266 0.03363 0.00180 0.01418 0.00113 34 2PY -0.14211 -0.02613 -0.07241 -0.00158 0.01629 35 2PZ -0.00785 0.01560 0.00054 0.21634 0.00083 36 3S -0.02410 -0.01494 0.00794 -0.00445 -0.00910 37 3PX -0.01495 0.00575 0.00130 0.01183 -0.00268 38 3PY -0.00793 -0.00132 -0.00936 -0.00008 0.00440 39 3PZ -0.00446 0.01182 0.00007 0.14318 0.00098 40 4XX -0.00911 -0.00268 -0.00440 0.00098 0.00072 41 4YY 0.00795 0.00219 0.00223 0.00053 0.00002 42 4ZZ -0.00198 0.00079 -0.00104 -0.00113 0.00035 43 4XY -0.00791 -0.00269 -0.00052 -0.00155 0.00046 44 4XZ 0.00048 0.00141 0.00015 0.00557 0.00009 45 4YZ 0.00092 -0.00155 0.00003 -0.01373 -0.00011 46 4 H 1S 0.02427 -0.01267 -0.00910 0.00480 -0.00149 47 2S 0.02232 -0.01228 -0.00532 0.01188 -0.00075 48 5 H 1S 0.12985 0.06120 -0.04500 -0.00255 0.00215 49 2S 0.05338 0.03817 -0.03600 -0.00428 0.00209 50 6 H 1S -0.05922 -0.00668 -0.01967 -0.00041 0.00403 51 2S -0.05452 -0.00654 -0.02209 -0.00282 0.00711 52 7 O 1S -0.02146 0.00022 -0.00891 0.00118 0.00009 53 2S 0.04447 -0.00530 0.01701 -0.00379 0.00020 54 2PX -0.01074 -0.03204 -0.01525 -0.00242 -0.00109 55 2PY 0.12566 0.04152 0.05990 0.00853 0.00113 56 2PZ 0.00715 -0.02493 0.00758 -0.14793 -0.00220 57 3S 0.08005 0.01531 0.03730 0.00150 -0.00362 58 3PX -0.00816 -0.01905 -0.01133 -0.00373 -0.00084 59 3PY 0.08178 0.02619 0.03975 0.00283 0.00147 60 3PZ 0.00372 -0.02139 0.00452 -0.12791 -0.00142 61 4XX 0.00001 -0.00171 -0.00089 0.00029 -0.00009 62 4YY -0.00736 -0.00217 -0.00281 -0.00057 0.00029 63 4ZZ -0.00096 0.00065 -0.00103 -0.00004 0.00025 64 4XY -0.00089 0.00197 -0.00101 -0.00006 0.00057 65 4XZ -0.00022 0.00058 0.00016 0.00400 0.00001 66 4YZ -0.00100 0.00040 -0.00058 0.00299 0.00002 67 8 O 1S 0.02916 -0.00815 0.01335 -0.00120 -0.00606 68 2S -0.07843 0.02317 -0.02893 0.00026 0.01467 69 2PX 0.07315 -0.07347 -0.03689 0.00128 0.01745 70 2PY 0.05297 0.01574 0.04861 0.01040 0.02260 71 2PZ -0.01414 0.01107 0.00648 0.01371 -0.00631 72 3S -0.10733 0.03072 -0.02227 0.01642 0.00966 73 3PX 0.03671 -0.03904 -0.01739 -0.00382 0.00986 74 3PY 0.04142 0.01003 0.03081 0.01284 0.01476 75 3PZ -0.00907 0.00548 0.00430 -0.01542 -0.00424 76 4XX 0.00788 0.00062 -0.00289 0.00053 0.00032 77 4YY 0.00071 0.00021 0.00304 0.00069 0.00122 78 4ZZ -0.00101 -0.00111 -0.00077 -0.00257 -0.00041 79 4XY 0.00682 -0.00325 0.00156 0.00030 0.00054 80 4XZ -0.00198 0.00140 0.00057 0.00683 -0.00023 81 4YZ -0.00111 0.00045 -0.00030 0.00329 -0.00046 82 9 H 1S 0.00868 -0.00750 -0.00280 -0.00842 -0.00199 83 2S 0.00713 -0.01015 0.00072 -0.04658 -0.00285 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY -0.00033 0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ 0.00010 -0.00010 -0.00005 0.00070 0.00115 31 3 C 1S -0.00538 0.00214 -0.00074 -0.00033 0.00012 32 2S 0.01022 -0.00454 0.00197 0.00105 0.00012 33 2PX -0.00201 0.00054 0.00982 0.00028 0.00092 34 2PY -0.00658 0.00688 0.00452 -0.00150 -0.00063 35 2PZ 0.00097 -0.00125 0.00152 0.00581 0.01971 36 3S 0.00794 -0.00198 0.00792 0.00048 -0.00092 37 3PX 0.00219 0.00079 0.00270 0.00141 0.00155 38 3PY -0.00223 0.00104 -0.00053 -0.00015 0.00003 39 3PZ 0.00053 -0.00113 0.00155 0.00558 0.01373 40 4XX 0.00002 0.00035 -0.00046 0.00009 0.00011 41 4YY -0.00014 -0.00047 0.00027 -0.00002 -0.00002 42 4ZZ -0.00047 0.00029 0.00009 -0.00006 -0.00002 43 4XY -0.00027 -0.00009 0.00120 -0.00008 -0.00014 44 4XZ -0.00002 -0.00006 0.00008 0.00036 0.00010 45 4YZ 0.00002 0.00002 -0.00014 -0.00010 -0.00073 46 4 H 1S 0.00079 -0.00099 0.00137 0.00211 0.00143 47 2S 0.00107 -0.00172 0.00263 0.00454 0.00237 48 5 H 1S 0.00164 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00075 -0.00141 -0.01327 -0.00037 0.00054 50 6 H 1S -0.00022 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00317 0.00088 0.00587 -0.00112 -0.00067 52 7 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 53 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 54 2PX 0.00431 0.00008 -0.01026 -0.00046 0.00064 55 2PY -0.00626 -0.00021 0.00510 -0.00074 -0.00117 56 2PZ -0.00112 0.00039 0.00097 -0.00579 -0.00053 57 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 58 3PX 0.00238 0.00018 -0.00607 -0.00078 -0.00009 59 3PY -0.00471 -0.00027 0.00320 -0.00082 -0.00127 60 3PZ -0.00100 0.00038 0.00066 -0.00473 -0.00238 61 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 62 4YY 0.00008 -0.00007 -0.00052 0.00001 0.00008 63 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 64 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 65 4XZ -0.00007 0.00001 0.00015 -0.00001 0.00044 66 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 67 8 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 68 2S -0.00473 -0.00426 0.01542 -0.00292 -0.00185 69 2PX -0.00954 -0.01156 0.01841 -0.00531 -0.00270 70 2PY -0.01695 -0.00383 -0.01487 -0.00380 -0.00021 71 2PZ -0.00088 0.00637 -0.00469 -0.03072 -0.01770 72 3S -0.00176 -0.00243 0.02188 -0.00335 -0.00201 73 3PX -0.00573 -0.00586 0.00873 -0.00302 -0.00157 74 3PY -0.01111 -0.00280 -0.00861 -0.00284 -0.00010 75 3PZ -0.00088 0.00453 -0.00386 -0.02206 -0.01429 76 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 77 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 78 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 79 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 80 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 81 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 82 9 H 1S -0.00019 0.00081 0.00030 -0.00329 -0.00239 83 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06550 0.33412 33 2PX -0.01795 0.02991 0.34512 34 2PY 0.00898 -0.01673 0.04498 0.43258 35 2PZ 0.00149 0.00112 0.00764 -0.00793 0.39380 36 3S -0.14345 0.24644 0.07194 0.00070 -0.01357 37 3PX -0.02261 0.04538 0.08554 0.01351 0.02332 38 3PY 0.00322 0.00026 0.01656 0.10209 -0.00285 39 3PZ 0.00271 -0.00243 0.01760 -0.00719 0.26153 40 4XX -0.01799 -0.00060 -0.01472 0.02039 0.00184 41 4YY -0.01931 0.00146 0.01019 -0.00876 -0.00067 42 4ZZ -0.01088 -0.01795 0.00282 -0.00127 -0.00018 43 4XY -0.00388 0.00796 0.02029 0.00407 -0.00237 44 4XZ 0.00040 -0.00093 0.00205 -0.00210 -0.00148 45 4YZ -0.00003 -0.00015 -0.00267 0.00019 -0.01471 46 4 H 1S -0.00636 0.01666 -0.02712 0.00756 0.00319 47 2S -0.00730 0.02011 -0.03730 -0.00282 0.00720 48 5 H 1S 0.01716 -0.03813 -0.00479 0.04710 0.00033 49 2S 0.01905 -0.04044 -0.02243 0.07998 -0.00102 50 6 H 1S -0.06804 0.13463 0.18514 0.18488 -0.00940 51 2S -0.01827 0.04265 0.14266 0.15526 -0.01128 52 7 O 1S 0.00611 -0.00660 0.03518 -0.00968 -0.00567 53 2S -0.00891 0.00820 -0.08213 0.03321 0.01015 54 2PX -0.06663 0.14003 -0.30544 0.13761 0.02699 55 2PY 0.02582 -0.05569 0.11886 -0.04165 -0.02523 56 2PZ 0.00773 -0.01998 0.03985 -0.01398 0.05515 57 3S 0.00030 -0.01721 -0.06251 -0.03321 0.03254 58 3PX -0.03485 0.07036 -0.16395 0.07373 0.00871 59 3PY 0.02168 -0.04319 0.08258 -0.03050 -0.02604 60 3PZ 0.00574 -0.01412 0.02509 -0.00614 0.00173 61 4XX -0.00579 0.00978 -0.00089 0.00910 0.00113 62 4YY -0.00043 0.00095 -0.00640 0.00054 0.00147 63 4ZZ 0.00321 -0.00453 0.00369 0.00310 -0.00458 64 4XY 0.00591 -0.01116 0.01652 0.00406 -0.00175 65 4XZ 0.00152 -0.00274 0.00403 -0.00161 0.01062 66 4YZ -0.00098 0.00165 -0.00328 0.00021 -0.00628 67 8 O 1S -0.00192 0.00452 -0.00972 -0.00264 0.00194 68 2S 0.00765 -0.01533 0.02113 0.01992 -0.00656 69 2PX 0.00787 -0.01804 -0.01620 0.05799 -0.00183 70 2PY 0.02367 -0.05758 0.02621 0.05321 -0.01256 71 2PZ -0.00161 -0.00347 -0.01353 0.00170 -0.15707 72 3S -0.00187 -0.00230 0.06458 -0.02658 0.00049 73 3PX 0.00539 -0.01092 -0.00572 0.03676 -0.00408 74 3PY 0.01491 -0.03902 0.02371 0.03406 -0.00403 75 3PZ -0.00024 -0.00393 -0.01569 0.00405 -0.14577 76 4XX 0.00061 -0.00030 -0.00242 0.00185 0.00056 77 4YY 0.00130 -0.00245 -0.00073 0.00246 -0.00063 78 4ZZ 0.00097 -0.00114 -0.00081 0.00427 -0.00070 79 4XY -0.00136 0.00306 -0.00177 -0.00721 0.00023 80 4XZ 0.00007 -0.00027 0.00096 0.00003 0.00712 81 4YZ -0.00004 0.00019 -0.00069 0.00038 -0.00180 82 9 H 1S -0.00125 0.00004 -0.00605 0.00572 -0.00325 83 2S -0.00064 -0.00200 -0.00794 0.00188 -0.04947 36 37 38 39 40 36 3S 0.22594 37 3PX 0.04318 0.03685 38 3PY -0.00828 0.00129 0.03361 39 3PZ -0.00935 0.01852 -0.00181 0.17724 40 4XX -0.00288 -0.00097 0.00354 0.00062 0.00269 41 4YY 0.00263 0.00089 -0.00053 0.00012 -0.00118 42 4ZZ -0.01109 -0.00137 -0.00080 0.00011 -0.00025 43 4XY 0.01091 0.00545 -0.00062 -0.00088 -0.00054 44 4XZ -0.00011 0.00009 -0.00026 0.00027 -0.00013 45 4YZ -0.00013 -0.00117 0.00009 -0.01008 -0.00003 46 4 H 1S 0.02427 -0.01266 0.00911 0.00481 -0.00149 47 2S 0.02233 -0.01227 0.00532 0.01188 -0.00075 48 5 H 1S -0.05922 -0.00666 0.01968 -0.00040 0.00402 49 2S -0.05452 -0.00653 0.02210 -0.00281 0.00710 50 6 H 1S 0.12985 0.06123 0.04495 -0.00255 0.00217 51 2S 0.05339 0.03819 0.03597 -0.00429 0.00210 52 7 O 1S 0.02916 -0.00816 -0.01334 -0.00120 -0.00605 53 2S -0.07843 0.02320 0.02892 0.00026 0.01465 54 2PX 0.07311 -0.07345 0.03699 0.00127 0.01741 55 2PY -0.05301 -0.01564 0.04858 -0.01040 -0.02263 56 2PZ -0.01412 0.01104 -0.00649 0.01371 -0.00630 57 3S -0.10733 0.03074 0.02225 0.01644 0.00964 58 3PX 0.03668 -0.03904 0.01745 -0.00382 0.00984 59 3PY -0.04144 -0.00998 0.03080 -0.01284 -0.01478 60 3PZ -0.00906 0.00545 -0.00431 -0.01542 -0.00424 61 4XX 0.00787 0.00062 0.00289 0.00053 0.00032 62 4YY 0.00072 0.00021 -0.00304 0.00069 0.00123 63 4ZZ -0.00101 -0.00111 0.00077 -0.00257 -0.00041 64 4XY -0.00683 0.00325 0.00156 -0.00030 -0.00054 65 4XZ -0.00198 0.00140 -0.00057 0.00682 -0.00023 66 4YZ 0.00111 -0.00045 -0.00030 -0.00330 0.00046 67 8 O 1S -0.02146 0.00022 0.00891 0.00118 0.00009 68 2S 0.04447 -0.00532 -0.01700 -0.00379 0.00020 69 2PX -0.01083 -0.03206 0.01532 -0.00244 -0.00108 70 2PY -0.12566 -0.04145 0.05993 -0.00853 -0.00112 71 2PZ 0.00715 -0.02496 -0.00756 -0.14793 -0.00220 72 3S 0.08004 0.01529 -0.03732 0.00148 -0.00362 73 3PX -0.00822 -0.01906 0.01138 -0.00374 -0.00083 74 3PY -0.08177 -0.02614 0.03977 -0.00283 -0.00147 75 3PZ 0.00372 -0.02141 -0.00450 -0.12791 -0.00142 76 4XX 0.00001 -0.00171 0.00089 0.00029 -0.00009 77 4YY -0.00736 -0.00217 0.00281 -0.00057 0.00029 78 4ZZ -0.00096 0.00066 0.00103 -0.00004 0.00025 79 4XY 0.00088 -0.00197 -0.00101 0.00006 -0.00057 80 4XZ -0.00022 0.00057 -0.00016 0.00400 0.00001 81 4YZ 0.00100 -0.00040 -0.00058 -0.00299 -0.00002 82 9 H 1S 0.00868 -0.00751 0.00281 -0.00843 -0.00199 83 2S 0.00713 -0.01016 -0.00071 -0.04659 -0.00285 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY 0.00032 -0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ -0.00010 0.00010 -0.00005 -0.00070 0.00115 46 4 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00143 47 2S 0.00108 -0.00172 -0.00263 0.00454 -0.00237 48 5 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 49 2S -0.00316 0.00088 -0.00588 -0.00111 0.00067 50 6 H 1S 0.00162 -0.00582 0.01626 -0.00041 -0.00083 51 2S 0.00073 -0.00141 0.01327 -0.00037 -0.00054 52 7 O 1S 0.00208 0.00209 0.00678 0.00132 -0.00078 53 2S -0.00471 -0.00426 -0.01544 -0.00292 0.00185 54 2PX -0.00951 -0.01156 -0.01845 -0.00531 0.00270 55 2PY 0.01697 0.00383 -0.01482 0.00380 -0.00022 56 2PZ -0.00089 0.00636 0.00470 -0.03071 0.01772 57 3S -0.00173 -0.00243 -0.02189 -0.00335 0.00201 58 3PX -0.00571 -0.00585 -0.00875 -0.00301 0.00157 59 3PY 0.01112 0.00281 -0.00858 0.00284 -0.00011 60 3PZ -0.00088 0.00452 0.00386 -0.02205 0.01431 61 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 62 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 63 4ZZ 0.00022 0.00027 0.00012 0.00043 -0.00010 64 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 65 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 66 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 67 8 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 68 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 69 2PX 0.00430 0.00008 0.01026 -0.00046 -0.00064 70 2PY 0.00625 0.00021 0.00509 0.00074 -0.00117 71 2PZ -0.00112 0.00039 -0.00097 -0.00579 0.00053 72 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 73 3PX 0.00238 0.00018 0.00607 -0.00078 0.00009 74 3PY 0.00470 0.00027 0.00320 0.00082 -0.00127 75 3PZ -0.00100 0.00038 -0.00066 -0.00473 0.00239 76 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 77 4YY 0.00008 -0.00007 0.00052 0.00001 -0.00008 78 4ZZ -0.00026 0.00009 -0.00019 -0.00006 0.00022 79 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 80 4XZ -0.00007 0.00001 -0.00015 -0.00001 -0.00044 81 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 82 9 H 1S -0.00019 0.00081 -0.00030 -0.00329 0.00239 83 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 46 47 48 49 50 46 4 H 1S 0.22295 47 2S 0.16725 0.15028 48 5 H 1S -0.00611 -0.01412 0.21353 49 2S -0.01339 -0.02068 0.14953 0.11909 50 6 H 1S -0.00611 -0.01411 -0.00652 0.00100 0.21353 51 2S -0.01339 -0.02068 0.00100 0.00836 0.14952 52 7 O 1S 0.01105 0.00664 -0.00350 -0.00278 0.01455 53 2S -0.02532 -0.01462 0.01121 0.01116 -0.03122 54 2PX 0.03343 0.04308 0.03044 0.05172 -0.04062 55 2PY 0.01498 0.03399 -0.02441 -0.05732 -0.02127 56 2PZ -0.05537 -0.11510 -0.00451 0.00339 0.00832 57 3S -0.04879 -0.02417 0.01226 0.00159 -0.06993 58 3PX 0.02098 0.02091 0.01998 0.03193 -0.02139 59 3PY 0.00733 0.01860 -0.01724 -0.03819 -0.01341 60 3PZ -0.05077 -0.09348 -0.00421 0.00265 0.00777 61 4XX 0.00590 0.00478 -0.00093 -0.00081 0.00635 62 4YY -0.00015 -0.00241 0.00113 0.00331 0.00043 63 4ZZ -0.00035 0.00039 0.00052 0.00012 0.00094 64 4XY 0.00197 -0.00031 0.00130 0.00026 0.00474 65 4XZ -0.00391 -0.00468 -0.00012 -0.00026 -0.00001 66 4YZ -0.00103 0.00138 0.00027 0.00029 -0.00047 67 8 O 1S 0.01105 0.00664 0.01455 0.01801 -0.00350 68 2S -0.02532 -0.01462 -0.03122 -0.03791 0.01121 69 2PX 0.03341 0.04306 -0.04061 -0.06394 0.03045 70 2PY -0.01500 -0.03403 0.02131 0.02870 0.02438 71 2PZ -0.05537 -0.11509 0.00832 0.01591 -0.00451 72 3S -0.04880 -0.02418 -0.06994 -0.07380 0.01226 73 3PX 0.02098 0.02090 -0.02138 -0.03154 0.01999 74 3PY -0.00734 -0.01862 0.01343 0.01521 0.01722 75 3PZ -0.05078 -0.09347 0.00777 0.01384 -0.00421 76 4XX 0.00590 0.00478 0.00635 0.00266 -0.00094 77 4YY -0.00015 -0.00241 0.00043 0.00208 0.00113 78 4ZZ -0.00035 0.00039 0.00094 0.00162 0.00052 79 4XY -0.00198 0.00031 -0.00474 -0.00587 -0.00130 80 4XZ -0.00391 -0.00468 -0.00001 0.00056 -0.00012 81 4YZ 0.00103 -0.00137 0.00047 0.00070 -0.00027 82 9 H 1S -0.04237 -0.07856 -0.00161 -0.00188 -0.00162 83 2S -0.08507 -0.11080 -0.00439 -0.00256 -0.00439 51 52 53 54 55 51 2S 0.11909 52 7 O 1S 0.01801 2.07554 53 2S -0.03791 -0.17846 0.50670 54 2PX -0.06396 0.01324 -0.02536 0.53910 55 2PY -0.02865 -0.03972 0.07609 -0.04162 0.66471 56 2PZ 0.01591 -0.00784 0.01374 0.00407 -0.02828 57 3S -0.07380 -0.24225 0.58775 -0.07481 0.20853 58 3PX -0.03155 0.01152 -0.02255 0.27914 -0.05398 59 3PY -0.01518 -0.02601 0.05077 -0.04612 0.42291 60 3PZ 0.01385 -0.00532 0.00975 0.00284 -0.02631 61 4XX 0.00267 -0.01783 0.00300 0.01159 0.00485 62 4YY 0.00207 -0.01287 -0.00769 -0.00066 -0.04120 63 4ZZ 0.00162 -0.01142 -0.01060 -0.00158 0.00707 64 4XY 0.00587 -0.00205 0.00454 -0.02467 0.00838 65 4XZ 0.00056 -0.00032 0.00055 -0.00515 -0.00014 66 4YZ -0.00070 -0.00016 0.00041 0.00007 -0.00455 67 8 O 1S -0.00278 0.00085 -0.00178 0.00955 -0.01085 68 2S 0.01116 -0.00178 0.00513 -0.01631 0.02742 69 2PX 0.05176 0.00956 -0.01633 -0.01352 0.00439 70 2PY 0.05727 0.01085 -0.02741 -0.00427 0.13627 71 2PZ 0.00340 0.00308 -0.00749 0.01443 0.00502 72 3S 0.00159 -0.01181 0.02415 -0.07816 0.06338 73 3PX 0.03196 0.01123 -0.02294 -0.00221 0.00375 74 3PY 0.03816 0.00491 -0.01280 -0.01058 0.10628 75 3PZ 0.00266 0.00315 -0.00690 0.01658 0.00228 76 4XX -0.00081 0.00021 -0.00030 0.00458 0.00463 77 4YY 0.00331 0.00039 -0.00119 -0.00056 -0.00239 78 4ZZ 0.00012 -0.00033 0.00113 0.00234 -0.00074 79 4XY -0.00025 0.00116 -0.00274 -0.00039 0.00392 80 4XZ -0.00026 -0.00018 0.00020 0.00033 0.00067 81 4YZ -0.00029 0.00003 -0.00004 0.00102 -0.00134 82 9 H 1S -0.00188 0.00816 -0.01981 0.02571 0.01327 83 2S -0.00256 0.00144 -0.00458 0.03391 0.03191 56 57 58 59 60 56 2PZ 0.82413 57 3S 0.04681 0.73076 58 3PX 0.00522 -0.05750 0.14725 59 3PY -0.02577 0.13345 -0.04396 0.27084 60 3PZ 0.58897 0.02831 0.00481 -0.02110 0.42627 61 4XX -0.00003 0.00207 0.00572 0.00244 -0.00020 62 4YY 0.00255 -0.01654 0.00179 -0.02578 0.00223 63 4ZZ -0.00948 -0.01131 -0.00094 0.00465 -0.00634 64 4XY -0.00050 0.00677 -0.01292 0.00626 -0.00034 65 4XZ 0.01247 0.00205 -0.00270 -0.00019 0.00831 66 4YZ -0.03213 -0.00209 0.00026 -0.00244 -0.02205 67 8 O 1S 0.00308 -0.01181 0.01123 -0.00492 0.00315 68 2S -0.00749 0.02415 -0.02293 0.01282 -0.00690 69 2PX 0.01442 -0.07820 -0.00220 0.01067 0.01657 70 2PY -0.00504 -0.06333 -0.00366 0.10628 -0.00229 71 2PZ 0.04998 -0.02935 0.02280 0.01034 0.05011 72 3S -0.02932 0.07639 -0.06049 0.03295 -0.02549 73 3PX 0.02280 -0.06052 0.00208 0.00715 0.02013 74 3PY -0.01035 -0.03291 -0.00708 0.08039 -0.00726 75 3PZ 0.05010 -0.02552 0.02013 0.00725 0.05103 76 4XX -0.00162 -0.00084 0.00235 0.00267 -0.00133 77 4YY -0.00073 -0.00540 0.00024 -0.00018 -0.00031 78 4ZZ 0.00200 0.00139 0.00134 -0.00075 0.00172 79 4XY 0.00136 -0.00418 -0.00029 0.00303 0.00117 80 4XZ -0.00120 0.00082 0.00026 0.00033 -0.00126 81 4YZ 0.00150 -0.00041 0.00112 -0.00087 0.00079 82 9 H 1S 0.08129 -0.03849 0.01965 0.00927 0.07448 83 2S 0.18460 -0.00770 0.02237 0.02027 0.15048 61 62 63 64 65 61 4XX 0.00097 62 4YY -0.00038 0.00295 63 4ZZ 0.00008 -0.00030 0.00070 64 4XY -0.00030 -0.00034 0.00022 0.00164 65 4XZ -0.00014 0.00005 -0.00016 0.00024 0.00061 66 4YZ -0.00008 0.00025 0.00034 -0.00005 -0.00050 67 8 O 1S 0.00021 0.00039 -0.00033 -0.00116 -0.00018 68 2S -0.00029 -0.00120 0.00113 0.00273 0.00020 69 2PX 0.00458 -0.00056 0.00235 0.00039 0.00032 70 2PY -0.00463 0.00239 0.00073 0.00393 -0.00067 71 2PZ -0.00162 -0.00072 0.00200 -0.00136 -0.00120 72 3S -0.00084 -0.00540 0.00139 0.00417 0.00082 73 3PX 0.00235 0.00023 0.00134 0.00029 0.00026 74 3PY -0.00266 0.00017 0.00075 0.00303 -0.00033 75 3PZ -0.00133 -0.00031 0.00172 -0.00117 -0.00126 76 4XX 0.00037 -0.00040 0.00013 -0.00001 -0.00007 77 4YY -0.00040 0.00088 -0.00014 0.00016 -0.00005 78 4ZZ 0.00013 -0.00014 0.00003 -0.00003 0.00000 79 4XY 0.00001 -0.00016 0.00003 -0.00037 0.00001 80 4XZ -0.00007 -0.00005 0.00000 -0.00001 0.00031 81 4YZ 0.00003 -0.00005 0.00000 -0.00010 -0.00005 82 9 H 1S 0.00163 -0.00024 0.00131 0.00089 0.00494 83 2S 0.00079 -0.00245 0.00064 -0.00090 0.00462 66 67 68 69 70 66 4YZ 0.00148 67 8 O 1S -0.00003 2.07553 68 2S 0.00004 -0.17846 0.50669 69 2PX -0.00102 0.01326 -0.02541 0.53917 70 2PY -0.00133 0.03971 -0.07607 0.04170 0.66466 71 2PZ -0.00150 -0.00785 0.01374 0.00410 0.02829 72 3S 0.00041 -0.24225 0.58774 -0.07495 -0.20848 73 3PX -0.00112 0.01154 -0.02259 0.27921 0.05408 74 3PY -0.00087 0.02601 -0.05075 0.04622 0.42283 75 3PZ -0.00079 -0.00533 0.00975 0.00287 0.02632 76 4XX -0.00003 -0.01783 0.00299 0.01161 -0.00485 77 4YY 0.00005 -0.01287 -0.00769 -0.00066 0.04119 78 4ZZ 0.00000 -0.01142 -0.01060 -0.00159 -0.00707 79 4XY -0.00010 0.00205 -0.00455 0.02467 0.00840 80 4XZ 0.00005 -0.00032 0.00055 -0.00516 0.00014 81 4YZ -0.00020 0.00016 -0.00041 -0.00006 -0.00455 82 9 H 1S 0.00111 0.00816 -0.01982 0.02570 -0.01328 83 2S -0.00340 0.00144 -0.00458 0.03390 -0.03193 71 72 73 74 75 71 2PZ 0.82413 72 3S 0.04684 0.73075 73 3PX 0.00525 -0.05759 0.14731 74 3PY 0.02578 -0.13341 0.04405 0.27078 75 3PZ 0.58898 0.02834 0.00484 0.02111 0.42628 76 4XX -0.00003 0.00207 0.00573 -0.00244 -0.00020 77 4YY 0.00255 -0.01653 0.00180 0.02577 0.00223 78 4ZZ -0.00948 -0.01131 -0.00094 -0.00464 -0.00634 79 4XY 0.00050 -0.00679 0.01292 0.00628 0.00035 80 4XZ 0.01249 0.00206 -0.00270 0.00019 0.00832 81 4YZ 0.03212 0.00209 -0.00026 -0.00244 0.02205 82 9 H 1S 0.08129 -0.03849 0.01965 -0.00927 0.07448 83 2S 0.18459 -0.00769 0.02237 -0.02029 0.15048 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00038 0.00295 78 4ZZ 0.00008 -0.00030 0.00070 79 4XY 0.00030 0.00034 -0.00022 0.00164 80 4XZ -0.00014 0.00005 -0.00016 -0.00024 0.00061 81 4YZ 0.00008 -0.00025 -0.00034 -0.00006 0.00050 82 9 H 1S 0.00163 -0.00024 0.00131 -0.00089 0.00494 83 2S 0.00079 -0.00245 0.00064 0.00090 0.00463 81 82 83 81 4YZ 0.00148 82 9 H 1S -0.00112 0.22357 83 2S 0.00340 0.18663 0.20434 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34358 3 2PX 0.00000 0.00000 0.38759 4 2PY 0.00000 0.00000 0.00000 0.29289 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46473 6 3S -0.02759 0.21065 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07931 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08916 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00030 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00010 21 3S 0.00009 -0.00155 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00403 -0.00280 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00049 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00196 0.03448 0.05319 0.00000 0.04945 47 2S -0.00124 0.01859 0.02806 0.00000 0.03111 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00017 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 53 2S -0.00001 0.00017 0.00443 0.00801 0.00023 54 2PX -0.00009 0.00485 0.00359 0.01927 0.00046 55 2PY -0.00021 0.01227 0.02061 0.02312 0.00115 56 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 57 3S 0.00082 -0.01383 0.00617 0.00756 0.00028 58 3PX -0.00064 0.00641 -0.00098 0.01984 0.00053 59 3PY -0.00293 0.02877 0.02789 0.01969 0.00172 60 3PZ -0.00006 0.00073 0.00043 0.00141 -0.00479 61 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 62 4YY -0.00016 0.00277 0.00350 0.00192 0.00021 63 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 64 4XY -0.00012 0.00149 0.00009 0.00104 0.00008 65 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 66 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 67 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 68 2S -0.00001 0.00017 0.00442 0.00802 0.00023 69 2PX -0.00009 0.00484 0.00357 0.01925 0.00046 70 2PY -0.00021 0.01229 0.02060 0.02318 0.00116 71 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 72 3S 0.00082 -0.01384 0.00616 0.00758 0.00028 73 3PX -0.00064 0.00639 -0.00099 0.01981 0.00053 74 3PY -0.00294 0.02879 0.02786 0.01975 0.00172 75 3PZ -0.00006 0.00073 0.00043 0.00141 -0.00479 76 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 77 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 78 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 79 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 80 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 81 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 82 9 H 1S -0.00182 0.03187 0.01048 0.00000 0.08873 83 2S -0.00085 0.01296 0.00500 0.00000 0.05663 6 7 8 9 10 6 3S 0.22949 7 3PX 0.00000 0.05581 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06717 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00319 -0.00003 0.00053 19 2PY -0.00116 -0.00115 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00122 -0.00280 -0.00207 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00023 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00371 -0.00318 -0.00003 0.00053 34 2PY -0.00115 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00281 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00071 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00013 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00003 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.03980 0.03048 0.00000 0.01897 0.00194 47 2S 0.02222 0.02515 0.00000 0.01470 0.00265 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00114 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 53 2S -0.01612 -0.00176 0.00060 0.00005 -0.00016 54 2PX 0.00294 -0.00125 0.00878 0.00011 -0.00038 55 2PY 0.00984 0.00765 0.00078 0.00042 0.00130 56 2PZ 0.00015 -0.00001 0.00066 0.00836 0.00009 57 3S -0.05945 -0.00508 -0.00334 -0.00001 -0.00168 58 3PX 0.00184 -0.00384 0.01161 0.00005 -0.00102 59 3PY 0.02170 0.01189 -0.00006 0.00072 0.00262 60 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 61 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 62 4YY 0.00283 0.00157 0.00030 0.00009 0.00022 63 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 64 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 65 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 66 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 67 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 68 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 69 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 70 2PY 0.00985 0.00765 0.00079 0.00042 0.00129 71 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 72 3S -0.05946 -0.00507 -0.00335 -0.00001 -0.00168 73 3PX 0.00182 -0.00384 0.01161 0.00005 -0.00102 74 3PY 0.02171 0.01188 -0.00006 0.00072 0.00261 75 3PZ 0.00013 -0.00024 0.00114 0.02066 0.00021 76 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 77 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 78 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 79 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 80 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 81 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 82 9 H 1S 0.04370 0.00519 0.00000 0.03711 -0.00097 83 2S 0.02818 0.00236 0.00000 0.02413 -0.00238 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00135 0.00046 0.00000 0.00545 0.00000 47 2S -0.00206 -0.00078 0.00000 0.00135 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 53 2S 0.00197 -0.00018 0.00188 0.00006 0.00014 54 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 55 2PY -0.00048 -0.00028 0.00439 0.00019 0.00029 56 2PZ 0.00028 0.00010 0.00021 0.00100 0.00129 57 3S 0.00609 -0.00141 0.00142 0.00006 0.00016 58 3PX 0.00382 -0.00113 -0.00001 0.00000 0.00011 59 3PY -0.00077 -0.00140 0.00183 0.00011 0.00013 60 3PZ 0.00052 -0.00017 0.00014 0.00203 0.00239 61 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 62 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 63 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 64 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 65 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 66 4YZ 0.00001 0.00001 0.00004 0.00008 0.00011 67 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 68 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 69 2PX 0.00279 -0.00023 0.00067 0.00003 0.00019 70 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 71 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 72 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 73 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 74 3PY -0.00076 -0.00140 0.00183 0.00011 0.00013 75 3PZ 0.00052 -0.00017 0.00014 0.00202 0.00240 76 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 77 4YY -0.00005 -0.00007 0.00030 0.00003 0.00002 78 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 79 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 80 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 81 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 82 9 H 1S -0.00150 0.00653 0.00000 0.00265 0.00000 83 2S -0.00364 0.00689 0.00000 0.00089 0.00000 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33412 18 2PX 0.00000 0.00000 0.34506 19 2PY 0.00000 0.00000 0.00000 0.43265 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39379 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04873 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 25 4XX -0.00142 -0.00044 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00105 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01192 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00377 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S -0.00234 0.03784 0.05125 0.04716 0.00013 49 2S -0.00171 0.02053 0.02788 0.02796 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 54 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 55 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 56 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 57 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 58 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 59 3PY 0.00014 -0.00371 -0.00200 -0.00312 -0.00003 60 3PZ 0.00000 0.00003 -0.00009 0.00003 -0.00390 61 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 62 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 64 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 68 2S -0.00002 0.00081 0.01312 0.00198 0.00016 69 2PX -0.00036 0.01713 0.05162 0.01116 0.00059 70 2PY -0.00005 0.00255 0.00964 -0.00072 0.00020 71 2PZ 0.00000 0.00024 0.00087 0.00011 0.00252 72 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 73 3PX -0.00367 0.03264 0.04217 0.01282 0.00041 74 3PY -0.00085 0.00750 0.01436 -0.00433 0.00045 75 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 76 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 77 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 78 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 79 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 80 4XZ -0.00001 0.00009 0.00020 0.00004 0.00155 81 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 21 22 23 24 25 21 3S 0.22593 22 3PX 0.00000 0.03685 23 3PY 0.00000 0.00000 0.03360 24 3PZ 0.00000 0.00000 0.00000 0.17724 25 4XX -0.00183 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00167 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01421 0.00000 -0.00105 33 2PX 0.00000 0.00832 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01414 0.00000 0.00481 0.00000 -0.00238 37 3PX 0.00000 0.00337 0.00000 0.00000 0.00000 38 3PY 0.00481 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08403 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 48 5 H 1S 0.04956 0.02322 0.01570 0.00005 0.00066 49 2S 0.03789 0.01630 0.01414 0.00009 0.00083 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 53 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 54 2PX -0.00027 0.00059 -0.00093 -0.00001 0.00000 55 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 56 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 57 3S 0.01207 -0.00286 0.00976 0.00003 -0.00013 58 3PX -0.00120 0.00068 -0.00290 -0.00007 -0.00003 59 3PY -0.01691 0.00670 -0.00844 -0.00007 -0.00014 60 3PZ -0.00005 -0.00039 -0.00012 -0.01853 0.00001 61 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 62 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 63 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 64 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 67 8 O 1S 0.00112 0.00061 -0.00038 -0.00001 -0.00013 68 2S -0.01787 -0.00902 0.00422 0.00001 0.00284 69 2PX 0.00901 0.00679 0.00297 0.00003 0.00379 70 2PY 0.00245 -0.00127 0.00449 0.00008 0.00269 71 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 72 3S -0.05035 -0.01783 0.00485 0.00095 0.00305 73 3PX 0.01685 0.00435 0.00370 -0.00022 0.00372 74 3PY 0.00712 -0.00214 0.01161 0.00027 0.00332 75 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 76 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 77 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 78 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 79 4XY 0.00038 0.00012 0.00018 0.00000 0.00013 80 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 81 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 82 9 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 83 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00376 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00046 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 55 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00017 0.00002 0.00003 0.00000 0.00001 58 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 59 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 60 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 68 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 69 2PX -0.00073 -0.00047 0.00275 0.00021 0.00005 70 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 71 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 72 3S -0.00034 -0.00043 0.00202 0.00008 0.00002 73 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 74 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 75 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 76 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 77 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 78 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 79 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 80 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 81 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33412 33 2PX 0.00000 0.00000 0.34512 34 2PY 0.00000 0.00000 0.00000 0.43258 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39380 36 3S -0.02643 0.20018 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05133 0.04708 0.00013 51 2S -0.00171 0.02053 0.02792 0.02791 0.00011 52 7 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 53 2S -0.00002 0.00081 0.01311 0.00199 0.00016 54 2PX -0.00036 0.01712 0.05155 0.01119 0.00058 55 2PY -0.00005 0.00256 0.00967 -0.00072 0.00021 56 2PZ 0.00000 0.00024 0.00086 0.00011 0.00252 57 3S 0.00001 -0.00481 0.01650 -0.00329 0.00086 58 3PX -0.00366 0.03261 0.04211 0.01286 0.00040 59 3PY -0.00086 0.00752 0.01440 -0.00433 0.00045 60 3PZ -0.00006 0.00065 0.00117 0.00011 0.00035 61 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 62 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 63 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 64 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 65 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 66 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 69 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 70 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 71 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 72 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 73 3PX 0.00004 -0.00074 0.00019 -0.00311 -0.00002 74 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 75 3PZ 0.00000 0.00003 -0.00009 0.00003 -0.00390 76 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 77 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 78 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 36 37 38 39 40 36 3S 0.22594 37 3PX 0.00000 0.03685 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17724 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00017 0.00031 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00093 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02324 0.01567 0.00005 0.00067 51 2S 0.03789 0.01632 0.01412 0.00009 0.00084 52 7 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 53 2S -0.01787 -0.00903 0.00423 0.00001 0.00283 54 2PX 0.00900 0.00678 0.00298 0.00003 0.00378 55 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 56 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 57 3S -0.05035 -0.01784 0.00485 0.00095 0.00304 58 3PX 0.01683 0.00434 0.00372 -0.00022 0.00371 59 3PY 0.00714 -0.00213 0.01159 0.00027 0.00333 60 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 61 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 62 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 63 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 64 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 65 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 66 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 67 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 68 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 69 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 70 2PY -0.00438 0.00252 -0.00362 -0.00005 0.00000 71 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 72 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 73 3PX -0.00121 0.00069 -0.00291 -0.00007 -0.00003 74 3PY -0.01690 0.00669 -0.00842 -0.00007 -0.00014 75 3PZ -0.00005 -0.00039 -0.00012 -0.01853 0.00001 76 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 77 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 78 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 79 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 82 9 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 83 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 53 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 54 2PX -0.00073 -0.00046 0.00276 0.00021 0.00005 55 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 56 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 57 3S -0.00034 -0.00043 0.00202 0.00008 0.00002 58 3PX -0.00210 -0.00195 0.00090 0.00008 0.00003 59 3PY -0.00061 -0.00035 0.00109 0.00005 0.00000 60 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 61 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 62 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 63 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 64 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 70 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00017 0.00002 0.00003 0.00000 0.00001 73 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 74 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 75 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00001 0.00000 0.00001 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 0.00002 -0.00001 -0.00010 0.00002 46 47 48 49 50 46 4 H 1S 0.22295 47 2S 0.11010 0.15028 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00019 0.09843 0.11909 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00019 0.00002 0.00089 0.09843 52 7 O 1S 0.00000 0.00007 0.00000 0.00000 0.00000 53 2S -0.00005 -0.00105 0.00000 0.00003 -0.00005 54 2PX -0.00011 -0.00200 0.00000 0.00011 -0.00014 55 2PY -0.00004 -0.00111 0.00000 0.00015 -0.00001 56 2PZ -0.00006 -0.00176 0.00000 0.00000 0.00000 57 3S -0.00200 -0.00490 0.00001 0.00003 -0.00257 58 3PX -0.00198 -0.00509 0.00003 0.00093 -0.00231 59 3PY -0.00049 -0.00318 0.00003 0.00135 -0.00017 60 3PZ -0.00158 -0.00751 0.00000 -0.00001 -0.00007 61 4XX 0.00009 0.00058 0.00000 -0.00001 0.00011 62 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 64 4XY 0.00003 -0.00002 0.00000 0.00000 0.00002 65 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 66 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00007 0.00000 0.00017 0.00000 68 2S -0.00005 -0.00105 -0.00005 -0.00253 0.00000 69 2PX -0.00011 -0.00199 -0.00014 -0.00349 0.00000 70 2PY -0.00004 -0.00111 -0.00001 -0.00018 0.00000 71 2PZ -0.00006 -0.00176 0.00000 -0.00007 0.00000 72 3S -0.00200 -0.00490 -0.00257 -0.01412 0.00001 73 3PX -0.00198 -0.00508 -0.00231 -0.00925 0.00003 74 3PY -0.00049 -0.00319 -0.00017 -0.00052 0.00003 75 3PZ -0.00158 -0.00752 -0.00007 -0.00033 0.00000 76 4XX 0.00009 0.00058 0.00011 0.00036 0.00000 77 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00003 0.00000 0.00012 0.00000 79 4XY 0.00003 -0.00002 0.00002 0.00007 0.00000 80 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 81 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 82 9 H 1S -0.00069 -0.01114 0.00000 0.00000 0.00000 83 2S -0.01207 -0.04313 0.00000 -0.00005 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 O 1S 0.00017 2.07554 53 2S -0.00253 -0.04170 0.50670 54 2PX -0.00349 0.00000 0.00000 0.53910 55 2PY -0.00018 0.00000 0.00000 0.00000 0.66471 56 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 57 3S -0.01412 -0.04052 0.44883 0.00000 0.00000 58 3PX -0.00926 0.00000 0.00000 0.13999 0.00000 59 3PY -0.00052 0.00000 0.00000 0.00000 0.21210 60 3PZ -0.00033 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00036 -0.00060 0.00164 0.00000 0.00000 62 4YY 0.00015 -0.00043 -0.00421 0.00000 0.00000 63 4ZZ 0.00012 -0.00038 -0.00580 0.00000 0.00000 64 4XY 0.00007 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00003 0.00000 0.00000 0.00000 -0.00001 69 2PX 0.00011 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00015 0.00000 -0.00001 0.00000 -0.00009 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00003 -0.00001 0.00034 0.00000 -0.00119 73 3PX 0.00093 0.00000 0.00000 -0.00002 0.00000 74 3PY 0.00135 0.00003 -0.00064 0.00000 -0.00630 75 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00000 0.00000 0.00001 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 -0.00004 -0.00006 -0.00003 83 2S -0.00005 0.00001 -0.00033 -0.00116 -0.00103 56 57 58 59 60 56 2PZ 0.82413 57 3S 0.00000 0.73076 58 3PX 0.00000 0.00000 0.14725 59 3PY 0.00000 0.00000 0.00000 0.27084 60 3PZ 0.29538 0.00000 0.00000 0.00000 0.42627 61 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00791 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 68 2S 0.00000 0.00034 0.00000 -0.00064 0.00000 69 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2PY 0.00000 -0.00118 0.00000 -0.00630 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00041 72 3S 0.00000 0.00594 0.00000 -0.00579 0.00000 73 3PX 0.00000 0.00000 0.00016 0.00000 0.00000 74 3PY 0.00000 -0.00578 0.00000 -0.02568 0.00000 75 3PZ 0.00041 0.00000 0.00000 0.00000 0.00397 76 4XX 0.00000 -0.00001 0.00000 -0.00014 0.00000 77 4YY 0.00000 -0.00030 0.00000 0.00003 0.00000 78 4ZZ 0.00000 0.00002 0.00000 0.00004 0.00000 79 4XY 0.00000 0.00000 -0.00001 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 0.00002 82 9 H 1S -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00633 -0.00155 -0.00404 -0.00345 -0.02718 61 62 63 64 65 61 4XX 0.00097 62 4YY -0.00013 0.00295 63 4ZZ 0.00003 -0.00010 0.00070 64 4XY 0.00000 0.00000 0.00000 0.00164 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00001 -0.00030 0.00002 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3PY -0.00014 0.00003 0.00004 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00003 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 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 66 67 68 69 70 66 4YZ 0.00148 67 8 O 1S 0.00000 2.07553 68 2S 0.00000 -0.04170 0.50669 69 2PX 0.00000 0.00000 0.00000 0.53917 70 2PY 0.00000 0.00000 0.00000 0.00000 0.66466 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04052 0.44882 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.14003 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.21206 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00060 0.00164 0.00000 0.00000 77 4YY 0.00000 -0.00043 -0.00420 0.00000 0.00000 78 4ZZ 0.00000 -0.00038 -0.00580 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 0.00001 0.00000 -0.00004 -0.00006 -0.00003 83 2S -0.00013 0.00001 -0.00033 -0.00116 -0.00103 71 72 73 74 75 71 2PZ 0.82413 72 3S 0.00000 0.73075 73 3PX 0.00000 0.00000 0.14731 74 3PY 0.00000 0.00000 0.00000 0.27078 75 3PZ 0.29538 0.00000 0.00000 0.00000 0.42628 76 4XX 0.00000 0.00144 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00791 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 -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00634 -0.00155 -0.00404 -0.00345 -0.02719 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12286 0.20434 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67253 4 2PY 0.53049 5 2PZ 0.78002 6 3S 0.45828 7 3PX 0.18290 8 3PY 0.09875 9 3PZ 0.29805 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02009 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62548 19 2PY 0.77085 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11660 23 3PY 0.16232 24 3PZ 0.43845 25 4XX 0.01376 26 4YY 0.00875 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62558 34 2PY 0.77074 35 2PZ 0.64301 36 3S 0.44911 37 3PX 0.11664 38 3PY 0.16227 39 3PZ 0.43846 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53975 47 2S 0.30150 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30800 52 7 O 1S 1.99238 53 2S 0.90235 54 2PX 0.81758 55 2PY 0.96238 56 2PZ 1.13058 57 3S 1.00048 58 3PX 0.40386 59 3PY 0.56009 60 3PZ 0.68732 61 4XX 0.01030 62 4YY -0.00009 63 4ZZ -0.01418 64 4XY 0.01076 65 4XZ 0.00485 66 4YZ 0.00407 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81767 70 2PY 0.96233 71 2PZ 1.13058 72 3S 1.00045 73 3PX 0.40393 74 3PY 0.55999 75 3PZ 0.68731 76 4XX 0.01030 77 4YY -0.00008 78 4ZZ -0.01418 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53980 83 2S 0.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655128 -0.060700 -0.060696 0.370644 0.006379 0.006378 2 C -0.060700 4.824587 0.629377 0.004578 0.372554 -0.041801 3 C -0.060696 0.629377 4.824595 0.004576 -0.041803 0.372553 4 H 0.370644 0.004578 0.004576 0.593421 -0.000198 -0.000197 5 H 0.006379 0.372554 -0.041803 -0.000198 0.529490 0.000924 6 H 0.006378 -0.041801 0.372553 -0.000197 0.000924 0.529474 7 O 0.264412 -0.046094 0.249802 -0.032268 0.002674 -0.034814 8 O 0.264407 0.249827 -0.046097 -0.032279 -0.034820 0.002674 9 H 0.352117 0.007486 0.007487 -0.067032 -0.000051 -0.000051 7 8 9 1 C 0.264412 0.264407 0.352117 2 C -0.046094 0.249827 0.007486 3 C 0.249802 -0.046097 0.007487 4 H -0.032268 -0.032279 -0.067032 5 H 0.002674 -0.034820 -0.000051 6 H -0.034814 0.002674 -0.000051 7 O 8.165792 -0.042682 -0.054100 8 O -0.042682 8.165780 -0.054115 9 H -0.054100 -0.054115 0.673633 Mulliken charges: 1 1 C 0.201931 2 C 0.060187 3 C 0.060206 4 H 0.158755 5 H 0.164850 6 H 0.164860 7 O -0.472723 8 O -0.472694 9 H 0.134627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495313 2 C 0.225037 3 C 0.225067 7 O -0.472723 8 O -0.472694 Electronic spatial extent (au): = 296.4378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5944 Y= -0.0004 Z= -0.3872 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8556 ZZ= -29.5568 XY= -0.0023 XZ= -0.0999 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7720 YY= -3.0354 ZZ= -1.7366 XY= -0.0023 XZ= -0.0999 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0997 YYY= -0.0072 ZZZ= 0.8342 XYY= 6.3064 XXY= 0.0053 XXZ= 0.3969 XZZ= -3.2725 YZZ= 0.0009 YYZ= -0.3635 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6643 YYYY= -155.0433 ZZZZ= -35.1722 XXXY= 0.0085 XXXZ= -3.0380 YYYX= -0.0072 YYYZ= 0.0003 ZZZX= 0.1110 ZZZY= 0.0000 XXYY= -46.7641 XXZZ= -36.6557 YYZZ= -32.2961 XXYZ= 0.0011 YYXZ= -0.0871 ZZXY= 0.0011 N-N= 1.776618764351D+02 E-N=-9.803293749206D+02 KE= 2.647882193327D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026895 2 O -19.176763 29.027137 3 O -10.292842 15.888549 4 O -10.235167 15.873854 5 O -10.234266 15.887496 6 O -1.109314 2.289693 7 O -1.013653 2.786230 8 O -0.769473 1.767321 9 O -0.650074 1.926299 10 O -0.613115 1.765214 11 O -0.539374 1.341826 12 O -0.505164 1.277393 13 O -0.452066 1.630985 14 O -0.441430 1.749970 15 O -0.388710 2.034547 16 O -0.367134 2.412059 17 O -0.352472 1.370626 18 O -0.337710 2.362199 19 O -0.195922 1.975818 20 V 0.037960 1.654358 21 V 0.115605 1.811333 22 V 0.119239 1.062750 23 V 0.130580 1.302807 24 V 0.141141 1.852241 25 V 0.166522 1.457305 26 V 0.166764 1.208838 27 V 0.194686 2.514164 28 V 0.324181 1.770195 29 V 0.391475 2.409860 30 V 0.482868 1.804239 31 V 0.518156 2.099031 32 V 0.533200 2.401027 33 V 0.545186 2.660753 34 V 0.580456 1.856061 35 V 0.604327 2.568246 36 V 0.622945 2.167924 37 V 0.668662 2.012172 38 V 0.729477 2.130034 39 V 0.809660 2.682917 40 V 0.827843 2.796758 41 V 0.832477 2.633744 42 V 0.868425 2.432679 43 V 0.898907 2.691850 44 V 0.960086 3.301925 45 V 1.007012 2.498451 46 V 1.034348 2.497978 47 V 1.057495 3.079744 48 V 1.059653 2.787100 49 V 1.153596 2.738057 50 V 1.213427 2.662388 51 V 1.287144 3.091224 52 V 1.393916 2.491824 53 V 1.441321 2.704928 54 V 1.454288 2.736735 55 V 1.518218 2.852384 56 V 1.571300 2.712072 57 V 1.685416 2.815921 58 V 1.716392 2.747124 59 V 1.861248 3.319274 60 V 1.911293 3.618841 61 V 1.937124 3.620854 62 V 1.979353 3.839981 63 V 1.993169 3.554170 64 V 2.063960 3.604983 65 V 2.142456 3.557329 66 V 2.187370 3.889255 67 V 2.242649 3.531723 68 V 2.267433 3.591103 69 V 2.377950 3.637062 70 V 2.420469 3.728302 71 V 2.522687 3.775907 72 V 2.551313 4.350570 73 V 2.689514 4.423423 74 V 2.715800 4.283993 75 V 2.728547 4.876670 76 V 2.868611 4.608994 77 V 2.904541 4.699996 78 V 3.102635 4.777145 79 V 3.911349 10.626475 80 V 4.029235 11.035347 81 V 4.145970 10.298919 82 V 4.293928 10.139407 83 V 4.337306 10.004298 Total kinetic energy from orbitals= 2.647882193327D+02 1|1| IMPERIAL COLLEGE-BILLYXPS|FOpt|RB3LYP|6-31G(d)|C3H4O2|WFBFM|18-De c-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.0371805652,-0.0 993309997,0.593689495|C,-1.0449639242,0.5893981688,0.2414905945|C,-0.9 956465518,-0.7035016169,-0.0670491774|H,1.6254015264,-0.2918886499,1.4 950387543|H,-1.8256045718,1.3290647971,0.1613431052|H,-1.7222248376,-1 .3816434378,-0.4855552251|O,0.2358619666,-1.2408116432,0.2866708569|O, 0.1504324386,0.9967096598,0.8207164245|H,1.6936022486,0.1304833116,-0. 263654088||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=3.4 46e-009|RMSF=1.488e-005|Dipole=-0.1849038,0.0419088,-0.2048362|Quadrup ole=3.1612838,-2.1989853,-0.9622985,-0.1059877,1.3127472,-0.2588544|PG =C01 [X(C3H4O2)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 03:10:28 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0371805652,-0.0993309997,0.593689495 C,0,-1.0449639242,0.5893981688,0.2414905945 C,0,-0.9956465518,-0.7035016169,-0.0670491774 H,0,1.6254015264,-0.2918886499,1.4950387543 H,0,-1.8256045718,1.3290647971,0.1613431052 H,0,-1.7222248376,-1.3816434378,-0.4855552251 O,0,0.2358619666,-1.2408116432,0.2866708569 O,0,0.1504324386,0.9967096598,0.8207164245 H,0,1.6936022486,0.1304833116,-0.263654088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4281 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.104 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.7753 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7661 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.9147 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.4124 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4559 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.4461 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5555 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4727 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.919 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5541 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 110.4695 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 116.9238 calculate D2E/DX2 analytically ! ! A13 A(1,7,3) 104.0623 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 104.0627 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,3) 137.4631 calculate D2E/DX2 analytically ! ! D2 D(8,1,7,3) 18.1625 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,3) -100.5768 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) -137.4713 calculate D2E/DX2 analytically ! ! D5 D(7,1,8,2) -18.1649 calculate D2E/DX2 analytically ! ! D6 D(9,1,8,2) 100.5807 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,7) -177.2086 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.2044 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) -0.0044 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.363 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.9465 calculate D2E/DX2 analytically ! ! D13 D(2,3,7,1) -11.3556 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,1) 170.9501 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037181 -0.099331 0.593689 2 6 0 -1.044964 0.589398 0.241491 3 6 0 -0.995647 -0.703502 -0.067049 4 1 0 1.625402 -0.291889 1.495039 5 1 0 -1.825605 1.329065 0.161343 6 1 0 -1.722225 -1.381643 -0.485555 7 8 0 0.235862 -1.240812 0.286671 8 8 0 0.150432 0.996710 0.820716 9 1 0 1.693602 0.130483 -0.263654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221197 0.000000 3 C 2.221257 1.330120 0.000000 4 H 1.093395 3.078782 3.078869 0.000000 5 H 3.228433 1.078392 2.207333 4.039267 0.000000 6 H 3.228531 2.207325 1.078397 4.039421 2.788746 7 O 1.428058 2.234329 1.389400 2.071576 3.296910 8 O 1.427995 1.389380 2.234355 2.071408 2.109492 9 H 1.103967 2.822325 2.822453 1.809986 3.741930 6 7 8 9 6 H 0.000000 7 O 2.109566 0.000000 8 O 3.296931 2.301957 0.000000 9 H 3.742144 2.075648 2.075471 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137010 0.000386 -0.093706 2 6 0 0.981146 -0.665397 -0.031536 3 6 0 0.981662 0.664722 -0.031504 4 1 0 -1.949141 0.000582 0.638384 5 1 0 1.774198 -1.395026 -0.072042 6 1 0 1.775302 1.393720 -0.071978 7 8 0 -0.313355 1.151107 0.098083 8 8 0 -0.314193 -1.150849 0.098122 9 1 0 -1.534762 0.000393 -1.123529 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518400 8.5603802 4.5429755 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148637623142 0.000729512178 -0.177079285761 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.148637623142 0.000729512178 -0.177079285761 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.148637623142 0.000729512178 -0.177079285761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148637623142 0.000729512178 -0.177079285761 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854097140807 -1.257418917235 -0.059595224517 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.854097140807 -1.257418917235 -0.059595224517 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.854097140807 -1.257418917235 -0.059595224517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854097140807 -1.257418917235 -0.059595224517 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.855072616017 1.256143157699 -0.059533081670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.855072616017 1.256143157699 -0.059533081670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.855072616017 1.256143157699 -0.059533081670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.855072616017 1.256143157699 -0.059533081670 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.683341787874 0.001099337436 1.206371783823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.683341787874 0.001099337436 1.206371783823 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.352748437189 -2.636217012777 -0.136140216264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.352748437189 -2.636217012777 -0.136140216264 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.354834583290 2.633748665950 -0.136018427740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.354834583290 2.633748665950 -0.136018427740 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -0.592155590038 2.175277614637 0.185350497459 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 20 SP 3 bf 53 - 56 -0.592155590038 2.175277614637 0.185350497459 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 21 SP 1 bf 57 - 60 -0.592155590038 2.175277614637 0.185350497459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -0.592155590038 2.175277614637 0.185350497459 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -0.593738692473 -2.174789749527 0.185423903507 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 24 SP 3 bf 68 - 71 -0.593738692473 -2.174789749527 0.185423903507 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 25 SP 1 bf 72 - 75 -0.593738692473 -2.174789749527 0.185423903507 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -0.593738692473 -2.174789749527 0.185423903507 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.900279774610 0.000743572663 -2.123162795857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.900279774610 0.000743572663 -2.123162795857 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6618764351 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 2\Reactants\last_dioxole_try_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479138 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 17 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.79D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.36D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01365 -0.76947 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50516 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33771 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11560 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16676 0.19469 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53320 0.54519 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83248 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05750 1.05965 1.15360 Alpha virt. eigenvalues -- 1.21343 1.28714 1.39392 1.44132 1.45429 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68542 1.71639 1.86125 Alpha virt. eigenvalues -- 1.91129 1.93712 1.97935 1.99317 2.06396 Alpha virt. eigenvalues -- 2.14246 2.18737 2.24265 2.26743 2.37795 Alpha virt. eigenvalues -- 2.42047 2.52269 2.55131 2.68951 2.71580 Alpha virt. eigenvalues -- 2.72855 2.86861 2.90454 3.10263 3.91135 Alpha virt. eigenvalues -- 4.02924 4.14597 4.29393 4.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00008 0.00035 0.04864 -0.00046 0.00000 3 2PX 0.00006 0.00026 0.00103 0.00016 0.00000 4 2PY 0.00041 -0.00010 0.00000 0.00000 0.00001 5 2PZ 0.00002 0.00009 0.00016 0.00008 0.00000 6 3S -0.00065 -0.00273 -0.01356 0.00268 0.00000 7 3PX -0.00018 -0.00074 -0.00058 0.00191 0.00000 8 3PY -0.00116 0.00028 0.00000 0.00000 0.00029 9 3PZ -0.00008 -0.00034 0.00043 -0.00030 0.00000 10 4XX 0.00004 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00009 0.00037 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00004 0.00000 0.00000 -0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 -0.00001 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70114 0.70282 17 2S -0.00011 0.00026 -0.00034 0.03423 0.03500 18 2PX 0.00024 -0.00026 -0.00006 -0.00078 -0.00077 19 2PY 0.00004 -0.00015 -0.00015 -0.00042 0.00010 20 2PZ -0.00002 0.00004 0.00000 0.00003 0.00006 21 3S 0.00143 -0.00154 0.00055 -0.00467 -0.01147 22 3PX -0.00147 0.00079 -0.00114 0.00018 -0.00015 23 3PY -0.00003 0.00053 0.00080 0.00012 -0.00280 24 3PZ 0.00012 -0.00012 -0.00001 0.00005 -0.00001 25 4XX -0.00010 0.00007 0.00018 -0.00651 -0.00618 26 4YY -0.00014 0.00001 -0.00001 -0.00658 -0.00629 27 4ZZ -0.00004 -0.00001 -0.00012 -0.00695 -0.00680 28 4XY -0.00001 0.00011 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70249 -0.70147 32 2S 0.00022 0.00018 -0.00034 0.03430 -0.03493 33 2PX -0.00033 -0.00013 -0.00006 -0.00078 0.00077 34 2PY 0.00010 0.00011 0.00015 0.00042 0.00010 35 2PZ 0.00004 0.00002 0.00000 0.00003 -0.00006 36 3S -0.00198 -0.00073 0.00055 -0.00470 0.01146 37 3PX 0.00167 0.00004 -0.00114 0.00018 0.00014 38 3PY -0.00027 -0.00046 -0.00080 -0.00011 -0.00280 39 3PZ -0.00017 -0.00006 -0.00001 0.00005 0.00001 40 4XX 0.00013 0.00002 0.00018 -0.00652 0.00616 41 4YY 0.00013 -0.00006 -0.00001 -0.00660 0.00627 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 43 4XY -0.00006 -0.00009 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00004 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00003 0.00013 0.00236 0.00035 0.00000 48 5 H 1S 0.00004 0.00011 0.00008 -0.00043 -0.00031 49 2S 0.00029 0.00005 0.00066 0.00115 0.00121 50 6 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00024 0.00017 0.00066 0.00115 -0.00120 52 7 O 1S 0.84586 0.51965 -0.00007 0.00004 0.00005 53 2S 0.02194 0.01357 0.00000 0.00043 -0.00011 54 2PX 0.00026 0.00014 0.00010 -0.00003 0.00003 55 2PY -0.00077 -0.00045 -0.00001 -0.00007 -0.00003 56 2PZ -0.00014 -0.00010 0.00001 -0.00004 -0.00001 57 3S 0.01117 0.00647 0.00124 -0.00178 -0.00048 58 3PX 0.00028 0.00004 -0.00058 -0.00030 0.00073 59 3PY -0.00031 -0.00026 0.00046 0.00099 -0.00019 60 3PZ -0.00010 0.00001 -0.00001 0.00034 -0.00005 61 4XX -0.00698 -0.00427 -0.00023 -0.00019 0.00051 62 4YY -0.00699 -0.00433 -0.00054 0.00014 0.00013 63 4ZZ -0.00695 -0.00421 0.00010 0.00040 -0.00019 64 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 65 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 66 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 67 8 O 1S -0.51963 0.84587 -0.00007 0.00004 -0.00005 68 2S -0.01343 0.02202 0.00000 0.00043 0.00011 69 2PX -0.00017 0.00024 0.00010 -0.00003 -0.00003 70 2PY -0.00048 0.00075 0.00001 0.00007 -0.00003 71 2PZ 0.00008 -0.00015 0.00001 -0.00004 0.00001 72 3S -0.00704 0.01082 0.00124 -0.00178 0.00048 73 3PX -0.00023 0.00016 -0.00058 -0.00030 -0.00074 74 3PY -0.00016 0.00037 -0.00046 -0.00099 -0.00019 75 3PZ 0.00009 -0.00003 -0.00001 0.00034 0.00005 76 4XX 0.00430 -0.00697 -0.00023 -0.00019 -0.00051 77 4YY 0.00428 -0.00702 -0.00054 0.00014 -0.00013 78 4ZZ 0.00429 -0.00690 0.00010 0.00040 0.00020 79 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 80 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 81 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 82 9 H 1S 0.00003 0.00013 -0.00007 -0.00024 0.00000 83 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01365 -0.76947 -0.65007 -0.61311 1 1 C 1S -0.08251 0.00000 0.11310 -0.12824 0.00004 2 2S 0.15887 0.00001 -0.23779 0.26936 -0.00008 3 2PX 0.08471 0.00005 0.01020 -0.08640 -0.00006 4 2PY -0.00005 0.12690 0.00001 -0.00003 -0.21808 5 2PZ 0.01565 0.00000 -0.01362 -0.02180 0.00002 6 3S 0.02884 0.00000 -0.16665 0.25460 -0.00008 7 3PX -0.01161 0.00000 0.01385 -0.03060 -0.00001 8 3PY 0.00001 0.00553 0.00000 -0.00001 -0.05636 9 3PZ -0.00605 0.00000 0.00129 -0.01576 0.00001 10 4XX 0.00705 0.00002 0.00797 -0.00235 -0.00001 11 4YY 0.00720 -0.00001 -0.00380 -0.01342 0.00002 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 0.02446 -0.00001 -0.00001 -0.01824 14 4XZ 0.00281 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 -0.00689 16 2 C 1S -0.05892 0.04449 -0.13165 -0.06782 0.09896 17 2S 0.10885 -0.08520 0.26497 0.13715 -0.20543 18 2PX -0.07565 0.07493 0.00346 0.11515 -0.00281 19 2PY 0.00971 0.04791 0.08111 0.16432 0.14871 20 2PZ 0.00606 -0.00653 0.00351 -0.01954 -0.00550 21 3S 0.03816 0.01288 0.17511 0.10883 -0.17890 22 3PX 0.00536 -0.03691 0.01209 0.03222 -0.02017 23 3PY -0.00230 0.02737 0.00854 0.02790 0.03954 24 3PZ -0.00109 0.00275 -0.00093 -0.00667 0.00049 25 4XX 0.01170 -0.01444 -0.00542 -0.01369 -0.00550 26 4YY -0.00128 0.00834 0.00771 0.00668 0.00350 27 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00252 -0.00745 -0.00278 -0.01215 0.00199 29 4XZ -0.00172 0.00202 -0.00111 0.00266 0.00224 30 4YZ -0.00059 0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05890 -0.04451 -0.13164 -0.06786 -0.09894 32 2S 0.10883 0.08524 0.26495 0.13725 0.20539 33 2PX -0.07564 -0.07491 0.00341 0.11502 0.00287 34 2PY -0.00967 0.04795 -0.08113 -0.16434 0.14878 35 2PZ 0.00606 0.00653 0.00350 -0.01954 0.00551 36 3S 0.03815 -0.01287 0.17510 0.10890 0.17888 37 3PX 0.00536 0.03693 0.01208 0.03221 0.02018 38 3PY 0.00230 0.02734 -0.00855 -0.02791 0.03955 39 3PZ -0.00108 -0.00275 -0.00093 -0.00667 -0.00049 40 4XX 0.01169 0.01443 -0.00542 -0.01368 0.00551 41 4YY -0.00127 -0.00833 0.00770 0.00667 -0.00350 42 4ZZ -0.00926 -0.00680 -0.01406 -0.00433 -0.01076 43 4XY -0.00253 -0.00747 0.00279 0.01216 0.00198 44 4XZ -0.00171 -0.00201 -0.00111 0.00266 -0.00224 45 4YZ 0.00059 0.00085 0.00018 -0.00064 0.00082 46 4 H 1S 0.02422 0.00000 -0.07770 0.11915 -0.00003 47 2S 0.00245 0.00000 -0.01670 0.03984 -0.00001 48 5 H 1S 0.01198 -0.01358 0.07131 0.04542 -0.12900 49 2S -0.00529 0.01473 0.01203 0.01172 -0.05316 50 6 H 1S 0.01197 0.01359 0.07130 0.04547 0.12899 51 2S -0.00529 -0.01474 0.01203 0.01174 0.05316 52 7 O 1S -0.13022 -0.15218 0.02056 0.07081 0.02779 53 2S 0.28292 0.33481 -0.04956 -0.16680 -0.06553 54 2PX 0.02426 0.03384 0.15633 -0.11044 0.25317 55 2PY -0.08771 -0.06201 0.03174 -0.08965 0.05706 56 2PZ -0.01460 -0.01589 0.00375 -0.01782 0.00517 57 3S 0.28210 0.35689 -0.05034 -0.21265 -0.08215 58 3PX 0.00835 0.02415 0.07409 -0.04201 0.12094 59 3PY -0.05240 -0.03825 0.01261 -0.05056 0.02367 60 3PZ -0.00752 -0.00899 0.00103 -0.00865 0.00154 61 4XX 0.00331 0.00485 0.00583 -0.00031 0.00921 62 4YY 0.00784 -0.00003 -0.00573 0.01011 -0.00422 63 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 64 4XY 0.00045 -0.00173 -0.01558 0.00323 -0.01034 65 4XZ -0.00036 -0.00078 -0.00264 0.00074 -0.00300 66 4YZ 0.00307 0.00234 -0.00086 0.00283 -0.00084 67 8 O 1S -0.13026 0.15215 0.02055 0.07080 -0.02783 68 2S 0.28300 -0.33474 -0.04954 -0.16678 0.06560 69 2PX 0.02432 -0.03387 0.15634 -0.11050 -0.25307 70 2PY 0.08771 -0.06197 -0.03186 0.08976 0.05718 71 2PZ -0.01462 0.01589 0.00375 -0.01783 -0.00515 72 3S 0.28218 -0.35680 -0.05031 -0.21263 0.08225 73 3PX 0.00838 -0.02417 0.07410 -0.04203 -0.12090 74 3PY 0.05240 -0.03822 -0.01266 0.05061 0.02372 75 3PZ -0.00752 0.00899 0.00103 -0.00865 -0.00152 76 4XX 0.00331 -0.00485 0.00585 -0.00032 -0.00923 77 4YY 0.00784 0.00003 -0.00575 0.01012 0.00423 78 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 79 4XY -0.00045 -0.00172 0.01557 -0.00323 -0.01033 80 4XZ -0.00036 0.00078 -0.00264 0.00074 0.00300 81 4YZ -0.00307 0.00234 0.00086 -0.00283 -0.00084 82 9 H 1S 0.02494 0.00000 -0.06699 0.11631 -0.00003 83 2S -0.00168 0.00000 -0.01242 0.03108 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.53937 -0.50516 -0.45207 -0.44143 -0.38871 1 1 C 1S 0.01371 0.00991 0.00000 0.02616 0.04126 2 2S -0.02986 -0.01882 -0.00001 -0.05365 -0.10338 3 2PX 0.21843 -0.02060 -0.00017 0.31798 -0.16312 4 2PY -0.00007 0.00003 -0.21550 -0.00018 0.00010 5 2PZ 0.00327 0.37801 0.00002 -0.00297 -0.05740 6 3S -0.04732 -0.03461 0.00000 -0.07003 -0.11122 7 3PX 0.07517 -0.01864 -0.00007 0.12322 -0.06828 8 3PY -0.00002 0.00002 -0.09765 -0.00007 0.00003 9 3PZ -0.00752 0.16048 0.00001 -0.00388 -0.02492 10 4XX 0.01355 0.00287 0.00000 -0.01454 -0.01271 11 4YY 0.00146 0.00409 0.00000 0.03467 0.01135 12 4ZZ -0.01122 -0.00717 0.00001 -0.02050 0.00411 13 4XY -0.00001 0.00000 -0.00968 0.00001 0.00002 14 4XZ 0.00620 -0.00363 0.00000 0.00758 -0.00345 15 4YZ 0.00000 -0.00001 -0.00376 -0.00001 0.00000 16 2 C 1S 0.01229 -0.00417 -0.04030 0.00776 -0.01417 17 2S -0.02483 0.00817 0.08125 -0.02134 0.03045 18 2PX -0.16320 0.04956 0.24123 0.21597 0.00854 19 2PY 0.22262 0.05588 -0.07572 0.01863 0.31490 20 2PZ 0.00263 0.09570 -0.02993 -0.06304 -0.02046 21 3S -0.05681 0.00461 0.12746 -0.02072 0.05033 22 3PX -0.04470 0.01745 0.06860 0.07648 0.01202 23 3PY 0.06619 0.01496 -0.00349 0.00898 0.07161 24 3PZ -0.00055 0.04523 -0.01251 -0.02779 -0.01037 25 4XX 0.00070 -0.00463 -0.00666 -0.00165 -0.02054 26 4YY -0.00331 0.00114 0.00510 0.00220 0.00868 27 4ZZ 0.00007 0.00140 -0.00135 0.00253 0.00128 28 4XY -0.00464 -0.00248 -0.02947 -0.00816 0.01076 29 4XZ 0.00072 -0.00903 0.00320 0.00413 0.00239 30 4YZ 0.00019 0.00244 0.00325 -0.00036 -0.00127 31 3 C 1S 0.01229 -0.00417 0.04030 0.00779 -0.01418 32 2S -0.02482 0.00817 -0.08123 -0.02139 0.03048 33 2PX -0.16336 0.04952 -0.24141 0.21583 0.00829 34 2PY -0.22248 -0.05592 -0.07559 -0.01884 -0.31490 35 2PZ 0.00262 0.09569 0.02994 -0.06302 -0.02051 36 3S -0.05681 0.00463 -0.12744 -0.02080 0.05040 37 3PX -0.04474 0.01743 -0.06865 0.07644 0.01198 38 3PY -0.06614 -0.01499 -0.00345 -0.00904 -0.07166 39 3PZ -0.00055 0.04522 0.01252 -0.02777 -0.01040 40 4XX 0.00071 -0.00462 0.00662 -0.00164 -0.02055 41 4YY -0.00331 0.00114 -0.00506 0.00219 0.00869 42 4ZZ 0.00007 0.00139 0.00135 0.00253 0.00128 43 4XY 0.00464 0.00249 -0.02949 0.00814 -0.01073 44 4XZ 0.00072 -0.00903 -0.00319 0.00412 0.00239 45 4YZ -0.00019 -0.00243 0.00325 0.00036 0.00127 46 4 H 1S -0.08938 0.12564 0.00005 -0.17805 -0.00041 47 2S -0.05166 0.07370 0.00004 -0.12813 0.02091 48 5 H 1S -0.14359 0.00180 0.19412 0.08195 -0.13056 49 2S -0.08829 0.00015 0.15458 0.06777 -0.13739 50 6 H 1S -0.14358 0.00181 -0.19419 0.08184 -0.13054 51 2S -0.08828 0.00016 -0.15464 0.06769 -0.13738 52 7 O 1S 0.03122 -0.00689 -0.01714 -0.02554 -0.04735 53 2S -0.07137 0.01197 0.03800 0.05660 0.09377 54 2PX 0.00961 -0.06514 0.25793 -0.27516 -0.11601 55 2PY -0.20381 -0.02940 0.03220 -0.03312 0.26751 56 2PZ -0.01501 0.22661 0.03561 -0.05315 -0.00219 57 3S -0.10315 0.03684 0.08367 0.11276 0.22081 58 3PX 0.01274 -0.03140 0.13222 -0.14912 -0.07855 59 3PY -0.11917 -0.02139 0.00914 -0.01319 0.16496 60 3PZ -0.00684 0.13118 0.01966 -0.03429 -0.00425 61 4XX -0.01154 -0.00067 -0.00278 -0.01064 -0.00119 62 4YY 0.01790 0.00287 -0.00193 0.00277 -0.01972 63 4ZZ -0.00382 -0.00646 -0.00214 -0.00013 -0.00085 64 4XY -0.01116 0.00180 -0.01114 0.01099 0.00025 65 4XZ -0.00060 0.00139 -0.00129 0.00074 0.00107 66 4YZ 0.00290 -0.01604 -0.00145 0.00362 -0.00069 67 8 O 1S 0.03121 -0.00689 0.01715 -0.02553 -0.04737 68 2S -0.07136 0.01198 -0.03802 0.05658 0.09382 69 2PX 0.00975 -0.06510 -0.25777 -0.27528 -0.11619 70 2PY 0.20382 0.02945 0.03233 0.03336 -0.26760 71 2PZ -0.01501 0.22667 -0.03557 -0.05318 -0.00205 72 3S -0.10314 0.03686 -0.08371 0.11271 0.22090 73 3PX 0.01282 -0.03137 -0.13214 -0.14919 -0.07867 74 3PY 0.11917 0.02141 0.00920 0.01331 -0.16502 75 3PZ -0.00684 0.13121 -0.01963 -0.03431 -0.00416 76 4XX -0.01153 -0.00067 0.00278 -0.01065 -0.00119 77 4YY 0.01789 0.00287 0.00194 0.00278 -0.01973 78 4ZZ -0.00382 -0.00646 0.00213 -0.00013 -0.00085 79 4XY 0.01119 -0.00179 -0.01113 -0.01098 -0.00026 80 4XZ -0.00060 0.00140 0.00128 0.00074 0.00107 81 4YZ -0.00290 0.01604 -0.00145 -0.00362 0.00070 82 9 H 1S -0.05167 -0.18255 0.00002 -0.09997 0.01936 83 2S -0.03906 -0.11019 0.00001 -0.07003 0.03693 16 17 18 19 20 O O O O V Eigenvalues -- -0.36713 -0.35247 -0.33771 -0.19592 0.03796 1 1 C 1S 0.00001 0.00503 0.00000 0.00287 0.00000 2 2S -0.00003 -0.01099 0.00000 -0.01223 0.00000 3 2PX -0.00010 -0.05644 -0.00002 0.00394 0.00004 4 2PY -0.16436 -0.00001 -0.09657 0.00000 0.09800 5 2PZ -0.00002 0.27990 -0.00007 -0.08315 -0.00001 6 3S -0.00003 -0.02017 0.00001 0.00029 0.00000 7 3PX -0.00003 -0.01009 0.00001 0.02623 0.00010 8 3PY -0.01634 0.00001 0.01171 0.00000 0.16637 9 3PZ 0.00001 0.07004 -0.00004 0.04411 -0.00002 10 4XX -0.00002 0.01143 -0.00001 -0.00326 0.00000 11 4YY 0.00002 0.00233 0.00000 -0.00885 0.00000 12 4ZZ 0.00000 -0.01178 0.00000 0.01442 0.00000 13 4XY -0.02363 -0.00001 -0.01146 0.00000 -0.00323 14 4XZ 0.00001 -0.02864 0.00000 0.02159 -0.00001 15 4YZ 0.01167 0.00000 -0.02437 -0.00001 -0.01690 16 2 C 1S -0.02633 -0.00453 -0.01816 0.00156 -0.00201 17 2S 0.05972 0.01216 0.04302 -0.01029 0.00082 18 2PX -0.10202 -0.05350 -0.01853 -0.01729 -0.02004 19 2PY -0.00200 -0.01185 0.00191 -0.01256 0.00977 20 2PZ -0.05878 -0.26655 0.10468 -0.31061 -0.44026 21 3S 0.09641 0.01571 0.06834 0.00149 0.04142 22 3PX 0.00211 -0.02351 0.03591 -0.02425 -0.02679 23 3PY 0.04935 -0.00822 0.03597 0.00127 0.02518 24 3PZ -0.04986 -0.15786 0.07659 -0.22849 -0.61428 25 4XX 0.01168 0.00189 0.00590 -0.00248 0.00032 26 4YY -0.01044 0.00031 -0.00763 -0.00156 -0.00255 27 4ZZ -0.00418 -0.00204 0.00080 0.00267 0.00128 28 4XY -0.00027 0.00051 -0.00692 -0.00264 -0.00012 29 4XZ 0.00689 0.00836 -0.01237 -0.01465 -0.00729 30 4YZ 0.00543 -0.00815 -0.00787 -0.01985 0.02408 31 3 C 1S 0.02632 -0.00452 0.01816 0.00157 0.00201 32 2S -0.05970 0.01212 -0.04302 -0.01030 -0.00081 33 2PX 0.10203 -0.05343 0.01856 -0.01727 0.02000 34 2PY -0.00224 0.01190 0.00190 0.01260 0.00976 35 2PZ 0.05886 -0.26658 -0.10457 -0.31062 0.44026 36 3S -0.09639 0.01565 -0.06835 0.00148 -0.04131 37 3PX -0.00206 -0.02350 -0.03586 -0.02427 0.02673 38 3PY 0.04931 0.00827 0.03600 -0.00125 0.02518 39 3PZ 0.04991 -0.15788 -0.07653 -0.22850 0.61428 40 4XX -0.01169 0.00189 -0.00591 -0.00247 -0.00033 41 4YY 0.01044 0.00031 0.00764 -0.00157 0.00254 42 4ZZ 0.00418 -0.00204 -0.00080 0.00267 -0.00127 43 4XY -0.00026 -0.00051 -0.00691 0.00264 -0.00011 44 4XZ -0.00689 0.00837 0.01236 -0.01464 0.00731 45 4YZ 0.00543 0.00814 -0.00789 0.01986 0.02407 46 4 H 1S -0.00001 0.16809 -0.00004 -0.08318 0.00000 47 2S -0.00001 0.18186 -0.00004 -0.12342 0.00004 48 5 H 1S -0.01536 -0.00844 0.01605 0.00406 0.00258 49 2S -0.02700 -0.01094 0.00270 0.01320 0.00715 50 6 H 1S 0.01530 -0.00843 -0.01604 0.00406 -0.00258 51 2S 0.02692 -0.01092 -0.00270 0.01321 -0.00716 52 7 O 1S -0.03813 0.00432 -0.01597 -0.00096 0.01294 53 2S 0.07865 -0.00596 0.03259 0.00311 -0.01645 54 2PX -0.07694 0.01721 -0.02287 0.01765 0.02356 55 2PY 0.33257 0.00781 0.28558 -0.01383 0.03533 56 2PZ 0.26647 -0.21132 -0.34783 0.34485 -0.17486 57 3S 0.14265 -0.02680 0.04553 -0.01223 -0.14189 58 3PX -0.05758 0.00706 -0.01723 0.01972 0.03598 59 3PY 0.21775 0.00858 0.19573 -0.00309 0.05442 60 3PZ 0.18411 -0.14060 -0.24381 0.28457 -0.19513 61 4XX 0.00063 0.00243 -0.00102 -0.00136 0.01001 62 4YY -0.01572 -0.00061 -0.01464 0.00107 0.00208 63 4ZZ -0.00163 0.00268 0.00717 -0.00013 0.00412 64 4XY 0.00806 0.00027 0.00434 -0.00080 0.00041 65 4XZ 0.00509 -0.01466 -0.00606 -0.00158 0.01668 66 4YZ -0.01350 0.00731 0.01140 -0.00839 0.00450 67 8 O 1S 0.03811 0.00434 0.01596 -0.00096 -0.01293 68 2S -0.07861 -0.00599 -0.03259 0.00311 0.01643 69 2PX 0.07712 0.01724 0.02309 0.01768 -0.02356 70 2PY 0.33237 -0.00763 0.28557 0.01384 0.03531 71 2PZ -0.26640 -0.21124 0.34789 0.34485 0.17488 72 3S -0.14254 -0.02685 -0.04552 -0.01219 0.14178 73 3PX 0.05770 0.00708 0.01738 0.01974 -0.03599 74 3PY 0.21762 -0.00846 0.19572 0.00309 0.05440 75 3PZ -0.18407 -0.14054 0.24386 0.28457 0.19516 76 4XX -0.00062 0.00242 0.00103 -0.00136 -0.01001 77 4YY 0.01569 -0.00060 0.01464 0.00107 -0.00208 78 4ZZ 0.00163 0.00268 -0.00717 -0.00014 -0.00411 79 4XY 0.00807 -0.00027 0.00435 0.00080 0.00042 80 4XZ -0.00510 -0.01467 0.00608 -0.00158 -0.01668 81 4YZ -0.01350 -0.00730 0.01140 0.00839 0.00452 82 9 H 1S 0.00002 -0.18229 0.00005 0.11641 -0.00001 83 2S 0.00003 -0.18661 0.00004 0.21513 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- 0.11560 0.11924 0.13058 0.14114 0.16652 1 1 C 1S -0.00034 -0.10625 -0.04023 -0.03939 0.00049 2 2S 0.00059 0.17981 0.04882 0.05569 -0.00067 3 2PX -0.00050 -0.24259 -0.19565 0.10995 -0.00243 4 2PY 0.35990 -0.00087 -0.00004 -0.00016 -0.27091 5 2PZ -0.00011 -0.04364 -0.05571 0.13676 0.00510 6 3S 0.00488 1.60520 0.78899 0.39112 -0.00579 7 3PX -0.00144 -0.67257 -0.57815 0.37664 -0.00785 8 3PY 0.93056 -0.00239 -0.00014 -0.00049 -0.69531 9 3PZ -0.00032 -0.13387 -0.11488 0.33779 0.01324 10 4XX -0.00005 -0.00719 -0.00092 -0.01939 0.00001 11 4YY 0.00000 -0.00703 0.00770 0.00573 0.00009 12 4ZZ -0.00004 -0.01421 -0.01197 0.00741 -0.00003 13 4XY -0.03209 0.00009 0.00001 0.00002 0.01392 14 4XZ 0.00001 0.00429 0.00127 -0.00325 0.00016 15 4YZ -0.00033 0.00000 0.00000 0.00000 0.00257 16 2 C 1S 0.06524 -0.01701 0.00445 -0.07056 0.07577 17 2S -0.14769 0.06317 0.01854 0.09600 -0.14805 18 2PX 0.06221 0.12095 -0.28272 -0.07484 -0.19531 19 2PY 0.12499 -0.06716 0.09574 -0.16710 0.03293 20 2PZ 0.04514 -0.03348 0.00600 0.02119 -0.02613 21 3S -0.38816 0.25021 -0.38071 1.18870 -0.94264 22 3PX -0.21317 0.34375 -0.60570 -0.25779 -0.97639 23 3PY 0.56053 -0.12047 0.19011 -0.59575 0.25864 24 3PZ 0.08964 -0.03946 0.03567 0.04351 -0.00963 25 4XX 0.01751 0.00157 -0.01369 -0.02346 0.00681 26 4YY 0.00018 0.00030 0.01239 0.00864 0.01781 27 4ZZ -0.00517 -0.00115 0.00391 0.00933 -0.00132 28 4XY -0.00287 0.01406 -0.03018 -0.01225 0.01557 29 4XZ 0.00068 -0.00404 0.00064 0.00477 -0.00412 30 4YZ -0.00174 -0.00289 0.00116 0.00244 0.00061 31 3 C 1S -0.06537 -0.01663 0.00450 -0.07051 -0.07573 32 2S 0.14810 0.06231 0.01843 0.09588 0.14809 33 2PX -0.06166 0.12129 -0.28278 -0.07470 0.19507 34 2PY 0.12544 0.06636 -0.09560 0.16707 0.03244 35 2PZ -0.04530 -0.03320 0.00599 0.02116 0.02630 36 3S 0.39007 0.24791 -0.38111 1.18830 0.93896 37 3PX 0.21496 0.34241 -0.60613 -0.25761 0.97619 38 3PY 0.56130 0.11699 -0.18997 0.59545 0.25495 39 3PZ -0.08977 -0.03889 0.03565 0.04346 0.00907 40 4XX -0.01753 0.00165 -0.01363 -0.02343 -0.00677 41 4YY -0.00016 0.00032 0.01235 0.00862 -0.01788 42 4ZZ 0.00517 -0.00118 0.00391 0.00933 0.00122 43 4XY -0.00291 -0.01405 0.03020 0.01228 0.01552 44 4XZ -0.00070 -0.00404 0.00064 0.00477 0.00403 45 4YZ -0.00173 0.00291 -0.00116 -0.00245 0.00043 46 4 H 1S -0.00019 -0.05064 -0.05456 -0.04537 -0.00071 47 2S -0.00364 -1.24507 -0.76753 -0.30035 -0.01653 48 5 H 1S 0.08677 -0.04359 0.06922 -0.01851 0.01409 49 2S 0.92017 -0.63778 1.00468 -0.82445 1.42403 50 6 H 1S -0.08700 -0.04311 0.06927 -0.01846 -0.01393 51 2S -0.92358 -0.63231 1.00543 -0.82356 -1.42021 52 7 O 1S 0.07073 -0.01432 0.02448 0.07260 -0.04085 53 2S -0.12164 0.03976 -0.04713 -0.08979 0.01745 54 2PX 0.04685 0.08119 -0.14957 -0.17257 -0.15665 55 2PY 0.11631 -0.03189 0.05055 0.11525 -0.02682 56 2PZ 0.07603 0.01433 0.02455 0.00143 -0.04525 57 3S -0.74328 0.16995 -0.26520 -0.97056 0.73212 58 3PX 0.12381 0.18440 -0.19068 -0.35703 -0.15441 59 3PY 0.19268 -0.10701 0.08792 0.25727 -0.20502 60 3PZ 0.11307 0.01683 0.02957 0.01041 -0.08593 61 4XX 0.03859 0.01504 0.01099 0.02755 -0.02326 62 4YY 0.00500 0.00360 0.00588 0.01890 -0.02137 63 4ZZ 0.01799 -0.00714 0.00001 0.03821 -0.02361 64 4XY -0.00351 0.00424 -0.00452 0.01192 -0.00575 65 4XZ -0.00048 0.00152 0.00182 0.00006 -0.00101 66 4YZ -0.00336 0.00099 0.00070 -0.00464 0.00270 67 8 O 1S -0.07072 -0.01394 0.02452 0.07265 0.04032 68 2S 0.12172 0.03911 -0.04719 -0.08988 -0.01687 69 2PX -0.04648 0.08141 -0.14960 -0.17261 0.15640 70 2PY 0.11630 0.03120 -0.05051 -0.11521 -0.02507 71 2PZ -0.07593 0.01475 0.02458 0.00148 0.04308 72 3S 0.74326 0.16595 -0.26560 -0.97115 -0.72422 73 3PX -0.12296 0.18514 -0.19064 -0.35711 0.15445 74 3PY 0.19297 0.10586 -0.08789 -0.25716 -0.20118 75 3PZ -0.11295 0.01744 0.02963 0.01050 0.08116 76 4XX -0.03849 0.01524 0.01102 0.02756 0.02316 77 4YY -0.00496 0.00363 0.00588 0.01892 0.02120 78 4ZZ -0.01800 -0.00704 0.00002 0.03822 0.02329 79 4XY -0.00352 -0.00423 0.00452 -0.01192 -0.00569 80 4XZ 0.00048 0.00151 0.00182 0.00007 0.00092 81 4YZ -0.00336 -0.00097 -0.00070 0.00464 0.00294 82 9 H 1S -0.00015 -0.04043 -0.04954 -0.00591 0.00063 83 2S -0.00329 -1.14556 -0.75091 0.32676 0.01717 26 27 28 29 30 V V V V V Eigenvalues -- 0.16676 0.19469 0.32418 0.39148 0.48287 1 1 C 1S 0.04133 -0.13075 0.00000 0.00000 0.00097 2 2S -0.05509 0.22114 0.00000 0.00002 -0.32423 3 2PX -0.19407 0.25456 -0.00002 0.00015 -0.47809 4 2PY 0.00321 -0.00017 -0.07352 0.43094 0.00015 5 2PZ 0.44957 0.17592 0.00001 0.00001 -0.11163 6 3S -0.49924 1.66543 0.00024 -0.00010 0.92654 7 3PX -0.63310 0.93009 -0.00026 -0.00032 1.27780 8 3PY 0.00833 -0.00069 -0.92988 -0.43067 -0.00030 9 3PZ 1.16582 0.47871 0.00006 -0.00001 0.26133 10 4XX 0.00035 -0.00472 0.00001 -0.00001 -0.03388 11 4YY 0.00754 -0.03236 0.00000 0.00002 0.04315 12 4ZZ -0.00202 0.03335 0.00000 -0.00001 0.00500 13 4XY -0.00016 0.00000 0.01159 -0.02532 0.00003 14 4XZ 0.01376 -0.01231 0.00000 0.00000 -0.00932 15 4YZ -0.00004 0.00001 0.00961 -0.00710 0.00000 16 2 C 1S 0.00243 0.03904 -0.00421 -0.11512 -0.01420 17 2S -0.00048 -0.09547 -0.01417 0.09253 -0.25028 18 2PX -0.00739 0.05135 0.19585 -0.25867 -0.30567 19 2PY 0.01864 0.13822 0.16768 0.15299 -0.34092 20 2PZ 0.00856 0.00630 -0.02873 0.03910 0.00428 21 3S -0.16554 -0.46436 1.24113 3.34609 0.08889 22 3PX -0.00432 0.09377 1.04006 -1.40873 0.45653 23 3PY 0.13134 0.15695 1.81265 2.40391 0.45824 24 3PZ -0.02455 0.00384 -0.13848 0.12424 0.01647 25 4XX 0.00120 -0.00069 0.01575 0.00264 -0.02815 26 4YY -0.00246 0.00199 -0.01438 -0.03293 -0.07847 27 4ZZ -0.00464 -0.00117 -0.01060 0.01511 0.03009 28 4XY 0.00222 0.01784 -0.00567 0.00293 -0.00655 29 4XZ -0.00352 0.00242 -0.00471 0.00505 0.01174 30 4YZ 0.00784 -0.00173 0.00079 -0.00022 0.00311 31 3 C 1S 0.00416 0.03901 0.00422 0.11512 -0.01419 32 2S -0.00384 -0.09543 0.01416 -0.09250 -0.25031 33 2PX -0.01190 0.05140 -0.19572 0.25880 -0.30534 34 2PY -0.01937 -0.13828 0.16781 0.15279 0.34120 35 2PZ 0.00796 0.00632 0.02873 -0.03909 0.00427 36 3S -0.18702 -0.46387 -1.24136 -3.34607 0.08879 37 3PX -0.02675 0.09426 -1.03858 1.41060 0.45619 38 3PY -0.13714 -0.15713 1.81334 2.40285 -0.45855 39 3PZ -0.02471 0.00386 0.13852 -0.12408 0.01644 40 4XX 0.00135 -0.00072 -0.01576 -0.00263 -0.02814 41 4YY -0.00205 0.00200 0.01439 0.03293 -0.07846 42 4ZZ -0.00467 -0.00118 0.01060 -0.01511 0.03008 43 4XY -0.00258 -0.01783 -0.00564 0.00297 0.00650 44 4XZ -0.00361 0.00242 0.00471 -0.00505 0.01173 45 4YZ -0.00785 0.00173 0.00079 -0.00021 -0.00312 46 4 H 1S -0.06189 0.04898 0.00002 -0.00002 0.05562 47 2S -1.42844 -0.50744 -0.00009 -0.00007 0.13386 48 5 H 1S 0.00583 -0.04759 0.06639 -0.12517 -0.17602 49 2S 0.16398 0.34590 0.11988 1.25351 0.00228 50 6 H 1S 0.00613 -0.04756 -0.06643 0.12519 -0.17599 51 2S 0.19643 0.34532 -0.11975 -1.25354 0.00222 52 7 O 1S -0.02191 0.04047 0.02882 -0.03848 0.01635 53 2S 0.02400 -0.04307 -0.05434 0.02052 0.01712 54 2PX -0.00171 0.22339 -0.27435 0.20758 -0.11892 55 2PY -0.07458 0.24308 -0.07954 -0.00216 -0.04350 56 2PZ -0.09523 -0.01811 -0.01154 0.00886 -0.02816 57 3S 0.32701 -0.61682 -0.41279 0.96244 -0.42823 58 3PX 0.01853 0.40018 -0.70929 0.35113 0.06573 59 3PY -0.15832 0.50994 -0.16347 -0.36292 0.35267 60 3PZ -0.20911 -0.01837 -0.00688 -0.04891 0.00755 61 4XX -0.00414 0.00333 -0.00261 -0.01160 0.05193 62 4YY -0.00747 0.01709 0.01597 0.00416 -0.05937 63 4ZZ -0.01337 0.02665 0.00520 -0.03534 0.04812 64 4XY -0.00229 0.01047 0.02303 0.04142 -0.04195 65 4XZ -0.00401 -0.00341 -0.00007 0.00641 -0.01002 66 4YZ -0.01081 -0.00274 0.00048 0.00678 -0.00606 67 8 O 1S -0.02285 0.04052 -0.02882 0.03848 0.01635 68 2S 0.02442 -0.04312 0.05435 -0.02053 0.01710 69 2PX -0.00525 0.22328 0.27431 -0.20759 -0.11893 70 2PY 0.07520 -0.24327 -0.07974 -0.00201 0.04356 71 2PZ -0.09623 -0.01806 0.01151 -0.00884 -0.02818 72 3S 0.34388 -0.61760 0.41279 -0.96224 -0.42814 73 3PX 0.01507 0.39988 0.70930 -0.35140 0.06536 74 3PY 0.16301 -0.51041 -0.16403 -0.36258 -0.35267 75 3PZ -0.21103 -0.01828 0.00683 0.04892 0.00754 76 4XX -0.00468 0.00334 0.00264 0.01164 0.05198 77 4YY -0.00796 0.01712 -0.01600 -0.00421 -0.05943 78 4ZZ -0.01391 0.02668 -0.00520 0.03533 0.04811 79 4XY 0.00241 -0.01046 0.02302 0.04141 0.04186 80 4XZ -0.00402 -0.00340 0.00007 -0.00640 -0.01002 81 4YZ 0.01075 0.00274 0.00048 0.00678 0.00607 82 9 H 1S 0.05502 0.05060 0.00003 -0.00003 0.07114 83 2S 1.52193 0.09722 -0.00006 0.00000 0.08486 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53320 0.54519 0.58046 0.60433 1 1 C 1S 0.01485 0.02614 0.00002 0.01093 0.00000 2 2S -0.22125 -0.25634 -0.00018 -0.00138 -0.00001 3 2PX -0.31688 -0.59930 -0.00016 0.07813 0.00006 4 2PY 0.00004 -0.00031 0.85088 0.00007 0.10043 5 2PZ -0.27403 -0.05535 -0.00013 0.10012 -0.00001 6 3S 0.39382 0.45119 0.00039 -0.04790 0.00004 7 3PX 0.72992 1.26048 0.00044 -0.67261 -0.00009 8 3PY -0.00002 0.00058 -1.46749 -0.00005 -0.20973 9 3PZ 0.66250 0.01311 0.00019 -0.40286 0.00003 10 4XX -0.01559 0.00238 -0.00005 0.04565 0.00001 11 4YY 0.01949 0.04065 0.00009 0.02143 -0.00002 12 4ZZ 0.01612 0.00791 0.00001 -0.05207 0.00000 13 4XY 0.00001 0.00006 -0.07759 -0.00002 0.03487 14 4XZ 0.03632 -0.02866 -0.00001 -0.00019 0.00000 15 4YZ 0.00000 0.00001 -0.01460 -0.00001 -0.01796 16 2 C 1S 0.02061 0.03063 0.06293 -0.01917 0.04425 17 2S 0.06095 -0.02910 -0.11615 -0.65845 0.27232 18 2PX 0.11529 0.23934 0.15081 0.21685 -0.50580 19 2PY 0.15378 0.22703 -0.09124 0.05473 -0.48526 20 2PZ -0.54535 0.37130 0.09343 -0.11111 0.05921 21 3S 0.02558 0.23452 -1.51117 1.15440 -1.36244 22 3PX -0.07791 -0.17795 0.36440 -0.53292 1.37036 23 3PY -0.29150 -0.47868 -1.17647 -0.21481 0.03760 24 3PZ 0.52363 -0.32863 -0.17745 0.13669 -0.15282 25 4XX 0.03446 0.03565 0.02619 -0.04372 -0.04731 26 4YY 0.01515 0.00402 0.01418 -0.07646 0.11088 27 4ZZ -0.01131 -0.00831 -0.02379 0.01100 -0.01625 28 4XY 0.01214 0.02407 -0.02201 0.09973 -0.01197 29 4XZ 0.00894 -0.01136 -0.00408 0.00630 0.00486 30 4YZ -0.02814 0.02393 0.00066 -0.01791 0.00129 31 3 C 1S 0.02062 0.03071 -0.06288 -0.01919 -0.04425 32 2S 0.06093 -0.02927 0.11628 -0.65844 -0.27227 33 2PX 0.11520 0.23939 -0.15066 0.21683 0.50541 34 2PY -0.15384 -0.22713 -0.09141 -0.05497 -0.48562 35 2PZ -0.54535 0.37136 -0.09303 -0.11119 -0.05923 36 3S 0.02517 0.23278 1.51121 1.15491 1.36226 37 3PX -0.07755 -0.17729 -0.36536 -0.53294 -1.37033 38 3PY 0.29184 0.48024 -1.17559 0.21486 0.03852 39 3PZ 0.52360 -0.32879 0.17700 0.13680 0.15278 40 4XX 0.03445 0.03566 -0.02617 -0.04386 0.04729 41 4YY 0.01516 0.00407 -0.01413 -0.07634 -0.11086 42 4ZZ -0.01131 -0.00835 0.02378 0.01100 0.01625 43 4XY -0.01215 -0.02407 -0.02201 -0.09976 -0.01210 44 4XZ 0.00897 -0.01139 0.00405 0.00631 -0.00486 45 4YZ 0.02814 -0.02392 0.00062 0.01790 0.00128 46 4 H 1S -0.04916 0.21253 0.00011 -0.06370 -0.00004 47 2S 0.01940 0.20788 0.00012 -0.14372 0.00001 48 5 H 1S 0.09399 0.09948 0.14688 -0.39206 0.23106 49 2S -0.11879 -0.20863 -0.59510 0.22589 -0.35100 50 6 H 1S 0.09401 0.09965 -0.14667 -0.39212 -0.23102 51 2S -0.11894 -0.20932 0.59475 0.22610 0.35106 52 7 O 1S -0.00198 -0.00462 0.01106 0.01138 0.00718 53 2S 0.12861 0.22898 -0.12023 -0.01251 -0.00927 54 2PX 0.03271 0.02953 -0.02639 0.07708 0.14170 55 2PY -0.13236 -0.22657 0.27657 -0.22064 -0.12931 56 2PZ -0.12669 0.01866 0.02014 0.01359 -0.01043 57 3S -0.55068 -0.85067 0.43964 -0.36637 -0.67835 58 3PX -0.02479 -0.08467 -0.29630 -0.26724 -0.30246 59 3PY 0.16214 0.22596 -0.01609 0.12023 0.15583 60 3PZ -0.11687 0.09326 -0.05551 0.05458 0.02188 61 4XX -0.00247 0.01884 0.03054 -0.05197 -0.10969 62 4YY -0.00173 0.00522 -0.00730 -0.00686 0.01503 63 4ZZ 0.06647 0.10197 -0.04596 0.03601 0.03966 64 4XY -0.00629 -0.00985 0.06227 0.04376 0.04116 65 4XZ -0.01846 0.01505 0.00839 0.01491 0.01819 66 4YZ -0.00181 -0.01260 0.02273 -0.00160 0.00041 67 8 O 1S -0.00198 -0.00462 -0.01108 0.01138 -0.00718 68 2S 0.12859 0.22884 0.12055 -0.01248 0.00923 69 2PX 0.03278 0.02963 0.02658 0.07724 -0.14179 70 2PY 0.13229 0.22619 0.27684 0.22066 -0.12926 71 2PZ -0.12667 0.01865 -0.02016 0.01356 0.01042 72 3S -0.55057 -0.84994 -0.44075 -0.36654 0.67846 73 3PX -0.02503 -0.08524 0.29623 -0.26720 0.30259 74 3PY -0.16210 -0.22581 -0.01656 -0.12007 0.15565 75 3PZ -0.11690 0.09320 0.05558 0.05465 -0.02191 76 4XX -0.00247 0.01889 -0.03042 -0.05202 0.10973 77 4YY -0.00175 0.00519 0.00722 -0.00680 -0.01508 78 4ZZ 0.06647 0.10190 0.04610 0.03602 -0.03968 79 4XY 0.00627 0.00976 0.06234 -0.04370 0.04106 80 4XZ -0.01845 0.01507 -0.00837 0.01491 -0.01820 81 4YZ 0.00182 0.01257 0.02275 0.00160 0.00042 82 9 H 1S 0.23095 0.02385 0.00006 -0.28542 0.00003 83 2S 0.21878 0.08236 0.00006 -0.18760 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62294 0.66866 0.72948 0.80966 0.82784 1 1 C 1S 0.00000 -0.01115 0.01751 -0.06133 -0.00004 2 2S -0.00002 0.02842 0.34293 -0.08833 0.00025 3 2PX 0.00002 0.16102 -0.05696 -0.30737 -0.00012 4 2PY 0.11707 -0.00010 0.00003 0.00007 -0.03728 5 2PZ 0.00002 -0.56695 0.37628 0.59687 -0.00046 6 3S 0.00004 0.02904 -0.68148 0.39458 -0.00041 7 3PX -0.00003 -0.50366 0.93844 0.66286 0.00047 8 3PY -0.20596 0.00023 -0.00015 -0.00035 0.12232 9 3PZ -0.00004 1.61668 -0.82715 -1.29763 0.00092 10 4XX 0.00000 -0.05979 -0.06715 -0.07995 -0.00003 11 4YY 0.00001 0.03236 0.09166 0.02653 0.00009 12 4ZZ 0.00000 0.02135 0.05833 -0.02270 -0.00008 13 4XY -0.00956 0.00003 0.00006 0.00004 -0.02556 14 4XZ 0.00000 0.09851 0.01798 0.10294 -0.00011 15 4YZ -0.00101 0.00000 -0.00001 -0.00003 0.01010 16 2 C 1S 0.00898 -0.01013 0.00145 0.02339 -0.00634 17 2S -0.01102 0.05458 0.27340 0.07622 0.02466 18 2PX -0.04137 -0.03522 -0.32280 -0.09924 0.53813 19 2PY -0.04498 0.05302 0.25766 0.03151 -0.66504 20 2PZ -0.74421 0.24691 -0.04113 0.00727 -0.01391 21 3S -0.07523 0.08053 0.22118 -0.07493 2.15278 22 3PX 0.05912 0.04258 0.84438 0.18040 -2.65702 23 3PY -0.02211 -0.16803 -0.91103 -0.03452 3.01488 24 3PZ 1.24889 -0.34736 0.06382 0.04313 0.13815 25 4XX 0.01182 -0.02473 -0.05867 0.07990 -0.01613 26 4YY 0.01143 0.01496 0.05986 0.00324 0.14550 27 4ZZ -0.01000 0.00411 -0.00007 -0.03177 -0.01310 28 4XY -0.00155 0.05385 0.04053 0.00284 0.02285 29 4XZ 0.02087 -0.04105 0.02547 0.01955 -0.00102 30 4YZ 0.01599 0.04742 -0.01794 -0.01478 -0.00241 31 3 C 1S -0.00898 -0.01011 0.00145 0.02339 0.00637 32 2S 0.01098 0.05455 0.27341 0.07622 -0.02427 33 2PX 0.04135 -0.03526 -0.32300 -0.09922 -0.53904 34 2PY -0.04504 -0.05297 -0.25749 -0.03135 -0.66477 35 2PZ 0.74421 0.24694 -0.04115 0.00724 0.01382 36 3S 0.07532 0.08037 0.22087 -0.07461 -2.15304 37 3PX -0.05918 0.04287 0.84548 0.17995 2.66023 38 3PY -0.02199 0.16811 0.91060 0.03405 3.01317 39 3PZ -1.24889 -0.34740 0.06384 0.04322 -0.13789 40 4XX -0.01181 -0.02479 -0.05872 0.07988 0.01624 41 4YY -0.01144 0.01505 0.05989 0.00326 -0.14547 42 4ZZ 0.01000 0.00410 -0.00007 -0.03177 0.01304 43 4XY -0.00156 -0.05381 -0.04043 -0.00290 0.02270 44 4XZ -0.02086 -0.04108 0.02547 0.01957 0.00101 45 4YZ 0.01601 -0.04739 0.01793 0.01477 -0.00240 46 4 H 1S -0.00001 -0.47289 0.08008 -0.83199 0.00002 47 2S 0.00003 -0.47204 1.06065 1.41395 -0.00027 48 5 H 1S 0.04108 -0.21520 -0.31652 0.16914 -0.22084 49 2S -0.03408 0.08234 -0.53722 -0.21454 2.23544 50 6 H 1S -0.04110 -0.21514 -0.31654 0.16916 0.22093 51 2S 0.03409 0.08221 -0.53740 -0.21427 -2.23600 52 7 O 1S 0.00042 0.00514 -0.00049 0.00623 -0.00632 53 2S -0.01617 -0.10097 0.09071 -0.21548 -0.08114 54 2PX -0.00937 0.03342 -0.17495 0.27828 -0.03139 55 2PY 0.04044 -0.07260 -0.12720 -0.09486 0.03174 56 2PZ 0.07221 -0.21131 0.08987 -0.01729 -0.00583 57 3S 0.10373 0.14709 0.04077 0.21574 0.82460 58 3PX -0.00239 0.01782 0.13214 -0.26390 0.19727 59 3PY -0.02706 0.00354 -0.11255 0.19193 -0.29122 60 3PZ 0.10513 -0.04302 0.01469 0.16348 -0.02601 61 4XX 0.01000 -0.00783 0.09925 -0.04567 -0.01820 62 4YY 0.00123 -0.04259 0.00216 -0.09113 0.02482 63 4ZZ -0.01234 -0.03640 -0.01136 -0.06896 -0.05133 64 4XY 0.00391 0.01501 0.03749 -0.00393 -0.06509 65 4XZ 0.03173 -0.00070 -0.02095 -0.02358 -0.00441 66 4YZ -0.02953 -0.02709 0.00168 -0.02833 0.00621 67 8 O 1S -0.00042 0.00514 -0.00049 0.00624 0.00633 68 2S 0.01619 -0.10102 0.09070 -0.21550 0.08080 69 2PX 0.00941 0.03343 -0.17487 0.27840 0.03168 70 2PY 0.04047 0.07256 0.12732 0.09469 0.03192 71 2PZ -0.07222 -0.21119 0.08987 -0.01734 0.00618 72 3S -0.10387 0.14708 0.04070 0.21581 -0.82393 73 3PX 0.00233 0.01783 0.13204 -0.26394 -0.19761 74 3PY -0.02710 -0.00358 0.11245 -0.19179 -0.29135 75 3PZ -0.10511 -0.04312 0.01470 0.16354 0.02555 76 4XX -0.01000 -0.00787 0.09920 -0.04566 0.01810 77 4YY -0.00123 -0.04259 0.00220 -0.09113 -0.02492 78 4ZZ 0.01236 -0.03641 -0.01136 -0.06898 0.05122 79 4XY 0.00392 -0.01503 -0.03758 0.00390 -0.06511 80 4XZ -0.03175 -0.00066 -0.02097 -0.02356 0.00446 81 4YZ -0.02951 0.02708 -0.00167 0.02835 0.00612 82 9 H 1S 0.00001 0.24717 0.33523 -0.04703 -0.00077 83 2S -0.00002 0.50360 -0.29400 -0.87137 0.00140 41 42 43 44 45 V V V V V Eigenvalues -- 0.83248 0.86842 0.89891 0.96009 1.00701 1 1 C 1S -0.04746 -0.00784 -0.00227 0.00000 0.00000 2 2S 0.30451 -0.04214 -1.18800 0.00008 -0.00012 3 2PX -0.10140 0.05355 0.52534 0.00000 -0.00009 4 2PY -0.00001 -0.00002 -0.00013 0.15597 -0.20354 5 2PZ -0.53343 -0.11411 0.05678 0.00005 0.00002 6 3S -0.49005 -0.03301 3.12817 -0.00026 0.00021 7 3PX 0.52118 -0.26656 -0.40057 -0.00009 0.00025 8 3PY -0.00020 0.00008 -0.00003 -0.45367 0.75096 9 3PZ 1.02651 0.16545 0.00759 -0.00006 0.00007 10 4XX -0.00966 0.04724 -0.02266 0.00001 -0.00001 11 4YY 0.09516 -0.04506 -0.07211 0.00000 -0.00001 12 4ZZ -0.09126 -0.03441 0.00478 -0.00001 0.00001 13 4XY 0.00007 -0.00004 -0.00002 0.01197 -0.02774 14 4XZ -0.12764 0.01423 -0.03914 0.00003 0.00002 15 4YZ 0.00000 0.00000 0.00001 0.09397 0.05541 16 2 C 1S 0.01307 0.01289 0.01299 -0.00855 0.01373 17 2S 0.29181 -0.79423 0.15665 0.00106 0.56176 18 2PX -0.20607 -0.37631 -0.14084 0.05629 0.03257 19 2PY 0.08301 0.39465 0.02149 0.05343 0.09180 20 2PZ -0.04658 0.02545 0.02131 -0.07353 -0.00343 21 3S -0.24566 1.86022 -0.17490 -0.81873 -0.57812 22 3PX 0.46103 0.89759 0.25955 0.46790 -1.55685 23 3PY -0.22558 -1.04958 0.00504 -0.61566 0.58671 24 3PZ 0.06517 -0.08344 -0.00718 0.36825 0.25463 25 4XX 0.03541 -0.01503 0.08194 -0.07606 0.15193 26 4YY 0.04076 -0.03553 0.01171 -0.01957 0.01271 27 4ZZ -0.03321 -0.06261 -0.03908 0.03142 -0.02521 28 4XY 0.01477 -0.12525 -0.00838 -0.00143 -0.06464 29 4XZ -0.00542 -0.01696 0.00237 0.00912 -0.00822 30 4YZ -0.01496 0.01568 -0.00426 -0.00998 -0.00164 31 3 C 1S 0.01305 0.01289 0.01299 0.00855 -0.01373 32 2S 0.29191 -0.79419 0.15662 -0.00113 -0.56179 33 2PX -0.20513 -0.37655 -0.14087 -0.05621 -0.03246 34 2PY -0.08171 -0.39429 -0.02138 0.05350 0.09184 35 2PZ -0.04658 0.02544 0.02129 0.07350 0.00345 36 3S -0.24235 1.86037 -0.17478 0.81876 0.57810 37 3PX 0.45655 0.89816 0.25964 -0.46849 1.55733 38 3PY 0.22021 1.04852 -0.00531 -0.61537 0.58549 39 3PZ 0.06540 -0.08341 -0.00715 -0.36818 -0.25455 40 4XX 0.03535 -0.01487 0.08195 0.07607 -0.15201 41 4YY 0.04103 -0.03569 0.01171 0.01955 -0.01263 42 4ZZ -0.03322 -0.06261 -0.03909 -0.03141 0.02521 43 4XY -0.01481 0.12522 0.00832 -0.00148 -0.06452 44 4XZ -0.00541 -0.01697 0.00238 -0.00910 0.00824 45 4YZ 0.01497 -0.01566 0.00427 -0.00998 -0.00167 46 4 H 1S 0.07605 0.00108 0.46098 -0.00004 -0.00004 47 2S -0.31259 -0.19566 -1.33326 0.00020 -0.00003 48 5 H 1S 0.00135 0.37917 0.04421 -0.14743 0.51498 49 2S -0.24513 -1.74013 -0.16197 -0.17237 0.69376 50 6 H 1S 0.00091 0.37914 0.04420 0.14744 -0.51500 51 2S -0.24119 -1.73986 -0.16198 0.17244 -0.69375 52 7 O 1S 0.00505 -0.01258 0.00274 0.00364 -0.00779 53 2S -0.18260 -0.04628 -0.23886 -0.24143 0.26716 54 2PX 0.12674 -0.01011 0.09150 0.17236 -0.15126 55 2PY -0.12035 0.08267 -0.30965 -0.14449 0.18798 56 2PZ 0.20021 -0.05199 0.05664 -0.57085 -0.27455 57 3S 0.34341 0.24970 0.15875 0.33814 -0.23512 58 3PX -0.06038 0.00510 0.04006 -0.40458 0.52443 59 3PY 0.13084 -0.36933 0.51192 0.30801 -0.43860 60 3PZ -0.27402 0.02763 -0.03238 0.74104 0.35364 61 4XX -0.00378 -0.06653 -0.09802 -0.09005 0.12825 62 4YY -0.09725 0.04623 -0.07670 -0.05846 0.01112 63 4ZZ -0.05768 -0.02472 -0.08010 -0.08667 0.09122 64 4XY 0.00044 -0.02507 -0.06140 -0.00176 0.05094 65 4XZ 0.02850 0.00955 -0.01129 -0.04312 -0.02049 66 4YZ 0.05015 0.00078 0.00506 0.01311 -0.00966 67 8 O 1S 0.00505 -0.01258 0.00274 -0.00364 0.00779 68 2S -0.18277 -0.04627 -0.23880 0.24143 -0.26711 69 2PX 0.12683 -0.01017 0.09168 -0.17241 0.15139 70 2PY 0.12022 -0.08268 0.30957 -0.14433 0.18782 71 2PZ 0.20018 -0.05195 0.05664 0.57112 0.27472 72 3S 0.34481 0.24969 0.15852 -0.33815 0.23502 73 3PX -0.06021 0.00537 0.03972 0.40467 -0.52469 74 3PY -0.13038 0.36936 -0.51194 0.30771 -0.43822 75 3PZ -0.27399 0.02759 -0.03237 -0.74139 -0.35387 76 4XX -0.00381 -0.06650 -0.09794 0.09005 -0.12819 77 4YY -0.09721 0.04621 -0.07675 0.05847 -0.01117 78 4ZZ -0.05777 -0.02472 -0.08008 0.08667 -0.09120 79 4XY -0.00040 0.02516 0.06142 -0.00179 0.05105 80 4XZ 0.02845 0.00956 -0.01131 0.04312 0.02046 81 4YZ -0.05017 -0.00079 -0.00505 0.01308 -0.00966 82 9 H 1S -0.85504 -0.03878 0.32497 -0.00001 0.00002 83 2S 1.60218 0.10479 -1.05091 -0.00003 -0.00006 46 47 48 49 50 V V V V V Eigenvalues -- 1.03435 1.05750 1.05965 1.15360 1.21343 1 1 C 1S 0.00001 -0.02085 0.00006 -0.04281 -0.09070 2 2S 0.00015 -0.38832 0.00124 -0.67212 -1.41091 3 2PX 0.00003 0.00080 0.00002 0.13709 -0.16135 4 2PY 0.10849 0.00038 0.11979 -0.00002 0.00009 5 2PZ -0.00003 -0.13387 0.00040 0.04419 0.06243 6 3S -0.00030 0.45307 -0.00164 1.22816 3.71670 7 3PX -0.00019 -0.37806 0.00110 -0.01307 0.25590 8 3PY -0.67668 0.00036 0.09578 -0.00015 -0.00031 9 3PZ 0.00005 0.91745 -0.00276 -0.50988 -0.33891 10 4XX 0.00002 -0.10967 0.00040 -0.29476 -0.01536 11 4YY 0.00000 -0.09067 0.00021 0.04280 -0.03740 12 4ZZ 0.00000 0.08426 -0.00026 0.07018 -0.08681 13 4XY 0.02127 0.00036 0.11222 0.00015 0.00002 14 4XZ -0.00001 0.09286 -0.00027 -0.18124 0.01871 15 4YZ -0.07673 0.00010 0.04032 0.00004 -0.00007 16 2 C 1S 0.02453 -0.00445 -0.00703 0.00764 0.01487 17 2S 1.33059 -0.16277 -0.03922 -0.00076 0.27924 18 2PX 0.18366 0.05140 0.17375 -0.11261 0.11418 19 2PY 0.23652 0.03310 0.17252 0.09243 0.11105 20 2PZ -0.01724 0.00185 0.00418 0.00332 -0.00302 21 3S -6.01940 0.43062 0.52287 0.79790 -0.97065 22 3PX 0.70463 -0.10109 -2.18878 -0.05665 0.85421 23 3PY -2.65722 -0.22037 0.16228 -0.65321 -0.23524 24 3PZ -0.13203 0.13096 0.07599 0.00116 -0.06410 25 4XX 0.07379 -0.01572 0.00768 -0.02597 -0.03815 26 4YY -0.04313 -0.01313 0.00000 -0.00071 0.08591 27 4ZZ 0.06349 0.01234 0.00070 0.03734 -0.08092 28 4XY 0.00826 0.03321 -0.04459 0.12551 -0.06270 29 4XZ -0.00830 0.06540 0.00741 -0.01569 0.03510 30 4YZ 0.00370 0.10633 0.00325 -0.08914 -0.04020 31 3 C 1S -0.02453 -0.00441 0.00706 0.00763 0.01486 32 2S -1.33062 -0.16242 0.04018 -0.00095 0.27917 33 2PX -0.18350 0.05034 -0.17393 -0.11271 0.11406 34 2PY 0.23665 -0.03211 0.17285 -0.09231 -0.11112 35 2PZ 0.01723 0.00181 -0.00418 0.00334 -0.00302 36 3S 6.01942 0.42736 -0.52536 0.79890 -0.96988 37 3PX -0.70666 -0.08816 2.18944 -0.05626 0.85433 38 3PY -2.65669 0.22122 0.15928 0.65268 0.23385 39 3PZ 0.13188 0.13070 -0.07676 0.00103 -0.06414 40 4XX -0.07379 -0.01579 -0.00764 -0.02614 -0.03809 41 4YY 0.04312 -0.01307 0.00014 -0.00054 0.08583 42 4ZZ -0.06349 0.01233 -0.00078 0.03734 -0.08091 43 4XY 0.00837 -0.03345 -0.04440 -0.12547 0.06284 44 4XZ 0.00827 0.06529 -0.00780 -0.01564 0.03509 45 4YZ 0.00370 -0.10636 0.00387 0.08915 0.04019 46 4 H 1S 0.00002 -0.19093 0.00053 0.15719 -0.32377 47 2S 0.00006 -0.44141 0.00137 -0.33252 -0.38499 48 5 H 1S -0.24610 -0.05499 0.52166 -0.06636 -0.18538 49 2S 0.06866 -0.07139 0.52027 -0.25854 -0.19434 50 6 H 1S 0.24613 -0.05800 -0.52133 -0.06634 -0.18527 51 2S -0.06872 -0.07432 -0.51981 -0.25849 -0.19424 52 7 O 1S -0.00359 0.00182 -0.01062 0.02674 -0.01797 53 2S -0.26504 0.14107 -0.22111 0.38766 -0.31853 54 2PX 0.11391 0.10231 -0.03892 0.29382 -0.35558 55 2PY -0.03191 0.16405 -0.45181 0.26933 0.17660 56 2PZ 0.12695 0.53050 0.11651 -0.17288 -0.03223 57 3S 0.04416 -0.40440 1.23280 -1.22365 0.61347 58 3PX -0.55000 -0.20733 0.45676 -0.67803 1.19350 59 3PY 0.24167 -0.28366 0.60065 -0.40189 -0.26089 60 3PZ -0.15814 -0.87526 -0.19349 0.36788 0.10436 61 4XX -0.15764 0.04358 -0.03399 0.24613 -0.11462 62 4YY -0.11785 0.02567 -0.00630 -0.06350 -0.14579 63 4ZZ 0.02218 0.07388 -0.17399 0.19450 0.01177 64 4XY 0.03213 0.00596 -0.00603 0.03303 -0.00174 65 4XZ 0.03118 -0.07107 -0.00435 0.04451 -0.00204 66 4YZ 0.00969 -0.09684 -0.01011 0.05263 -0.01724 67 8 O 1S 0.00358 0.00188 0.01060 0.02675 -0.01796 68 2S 0.26497 0.14240 0.22022 0.38771 -0.31835 69 2PX -0.11394 0.10245 0.03803 0.29359 -0.35558 70 2PY -0.03178 -0.16686 -0.45084 -0.26953 -0.17642 71 2PZ -0.12693 0.52951 -0.11973 -0.17279 -0.03216 72 3S -0.04397 -0.41174 -1.23017 -1.22380 0.61290 73 3PX 0.55016 -0.20986 -0.45519 -0.67766 1.19349 74 3PY 0.24128 0.28751 0.59932 0.40244 0.26022 75 3PZ 0.15809 -0.87373 0.19883 0.36777 0.10425 76 4XX 0.15765 0.04378 0.03372 0.24612 -0.11451 77 4YY 0.11780 0.02571 0.00615 -0.06344 -0.14577 78 4ZZ -0.02222 0.07493 0.17353 0.19450 0.01180 79 4XY 0.03209 -0.00602 -0.00603 -0.03329 0.00171 80 4XZ -0.03116 -0.07097 0.00477 0.04445 -0.00209 81 4YZ 0.00972 0.09682 -0.01070 -0.05263 0.01730 82 9 H 1S 0.00000 0.18669 -0.00057 -0.09755 -0.44318 83 2S 0.00013 -0.01009 0.00008 -0.49128 -0.69621 51 52 53 54 55 V V V V V Eigenvalues -- 1.28714 1.39392 1.44132 1.45429 1.51822 1 1 C 1S -0.00002 -0.00458 -0.00994 -0.00001 -0.02090 2 2S -0.00026 0.01344 -0.15607 -0.00014 -0.26978 3 2PX -0.00008 0.03167 0.15662 0.00014 0.27277 4 2PY -0.16445 -0.00004 0.00008 -0.08133 -0.00012 5 2PZ 0.00004 -0.03368 -0.12546 -0.00025 0.06655 6 3S 0.00091 0.16561 1.40329 0.00159 2.35090 7 3PX -0.00029 -0.05709 -0.00011 -0.00023 0.07389 8 3PY -1.07932 -0.00018 0.00089 -0.55880 -0.00036 9 3PZ 0.00001 -0.08580 0.97574 0.00157 0.16200 10 4XX -0.00014 0.14811 -0.00832 0.00007 -0.31773 11 4YY 0.00016 -0.08033 0.09317 0.00002 0.34630 12 4ZZ -0.00004 -0.05339 -0.04933 -0.00005 0.00950 13 4XY -0.21515 -0.00012 0.00006 -0.00311 0.00025 14 4XZ 0.00006 -0.08757 0.07056 0.00003 -0.05422 15 4YZ 0.24411 0.00001 0.00071 -0.50015 -0.00013 16 2 C 1S -0.01142 -0.00032 -0.00408 -0.01258 0.00044 17 2S 0.04331 0.01799 -0.12414 -0.07590 -0.14070 18 2PX 0.03326 -0.04255 -0.01108 0.06104 -0.04268 19 2PY 0.05155 0.00902 -0.06036 0.07687 -0.10015 20 2PZ -0.01597 0.03518 0.17005 0.04461 -0.06144 21 3S -0.14355 0.20137 -0.07123 0.51440 -0.73838 22 3PX 0.32463 -0.03042 -0.29099 0.02320 -0.33240 23 3PY 1.14491 -0.12936 0.42867 1.13370 1.03195 24 3PZ -0.26158 -0.06450 -0.02042 0.08135 0.01972 25 4XX -0.08971 0.07948 -0.03072 -0.03028 -0.19435 26 4YY 0.01253 -0.00033 -0.00691 0.02625 0.03079 27 4ZZ 0.02558 -0.07043 0.02323 -0.02181 0.10645 28 4XY -0.08638 0.04103 -0.01452 -0.01907 0.10390 29 4XZ -0.05961 0.40711 0.23792 0.21292 -0.01789 30 4YZ -0.01569 0.17026 -0.49218 0.04418 0.23185 31 3 C 1S 0.01143 -0.00032 -0.00411 0.01257 0.00044 32 2S -0.04320 0.01796 -0.12430 0.07551 -0.14072 33 2PX -0.03317 -0.04255 -0.01083 -0.06099 -0.04264 34 2PY 0.05154 -0.00895 0.06015 0.07708 0.10025 35 2PZ 0.01600 0.03517 0.17019 -0.04404 -0.06145 36 3S 0.14305 0.20143 -0.07026 -0.51425 -0.73835 37 3PX -0.32343 -0.03041 -0.29091 -0.02315 -0.33353 38 3PY 1.14511 0.12935 -0.43189 1.13275 -1.03094 39 3PZ 0.26157 -0.06448 -0.02022 -0.08139 0.01972 40 4XX 0.08959 0.07939 -0.03080 0.03027 -0.19444 41 4YY -0.01239 -0.00026 -0.00690 -0.02625 0.03093 42 4ZZ -0.02561 -0.07040 0.02321 0.02181 0.10643 43 4XY -0.08641 -0.04111 0.01461 -0.01903 -0.10372 44 4XZ 0.05964 0.40700 0.23897 -0.21214 -0.01817 45 4YZ -0.01560 -0.17058 0.49185 0.04598 -0.23183 46 4 H 1S -0.00008 -0.04170 -0.19850 -0.00029 -0.13983 47 2S -0.00010 -0.12076 -0.54623 -0.00078 -0.37281 48 5 H 1S 0.22335 -0.02981 0.18467 0.19325 0.50271 49 2S 0.24714 -0.05706 0.18915 0.26781 0.41178 50 6 H 1S -0.22340 -0.02979 0.18526 -0.19290 0.50259 51 2S -0.24716 -0.05702 0.18996 -0.26736 0.41165 52 7 O 1S 0.00253 0.00899 0.02980 0.00608 0.03080 53 2S 0.16483 0.13246 0.38116 0.21894 0.29097 54 2PX 0.50374 0.02082 -0.06948 0.24813 -0.17680 55 2PY 0.07115 0.00499 -0.11826 0.00612 -0.20043 56 2PZ 0.11884 -0.09960 0.09817 -0.05790 0.01193 57 3S -0.30934 -0.35240 -1.21672 -0.37552 -1.04697 58 3PX -1.49577 -0.11937 0.30803 -0.85642 0.82769 59 3PY -0.36429 0.01959 0.58246 -0.17359 0.85828 60 3PZ -0.27350 0.32822 -0.25732 0.12686 0.03576 61 4XX 0.13773 -0.00437 0.16400 0.12053 0.21483 62 4YY -0.00831 0.04708 0.10065 0.01193 -0.10881 63 4ZZ -0.01501 0.07127 0.06116 0.02151 0.16745 64 4XY -0.02340 0.00390 0.07504 -0.12807 0.22734 65 4XZ -0.14474 -0.31049 -0.00296 0.31923 -0.00296 66 4YZ -0.11296 0.22507 0.04771 0.16326 0.00125 67 8 O 1S -0.00253 0.00901 0.02983 -0.00600 0.03079 68 2S -0.16490 0.13265 0.38198 -0.21786 0.29072 69 2PX -0.50380 0.02076 -0.06852 -0.24821 -0.17679 70 2PY 0.07144 -0.00498 0.11828 0.00657 0.20054 71 2PZ -0.11879 -0.09961 0.09797 0.05821 0.01196 72 3S 0.30940 -0.35291 -1.21840 0.37215 -1.04645 73 3PX 1.49606 -0.11916 0.30464 0.85679 0.82784 74 3PY -0.36534 -0.01967 -0.58216 -0.17565 -0.85896 75 3PZ 0.27345 0.32826 -0.25690 -0.12777 0.03568 76 4XX -0.13777 -0.00433 0.16438 -0.12030 0.21442 77 4YY 0.00826 0.04717 0.10079 -0.01134 -0.10858 78 4ZZ 0.01503 0.07131 0.06124 -0.02144 0.16744 79 4XY -0.02327 -0.00389 -0.07471 -0.12811 -0.22765 80 4XZ 0.14471 -0.31064 -0.00202 -0.31914 -0.00312 81 4YZ -0.11309 -0.22486 -0.04814 0.16342 -0.00110 82 9 H 1S -0.00008 -0.07179 0.03604 0.00008 -0.10774 83 2S -0.00015 0.04475 0.23352 0.00047 -0.31436 56 57 58 59 60 V V V V V Eigenvalues -- 1.57130 1.68542 1.71639 1.86125 1.91129 1 1 C 1S 0.00000 -0.00002 -0.06585 -0.01419 0.00000 2 2S -0.00001 -0.00039 -0.93228 -0.19531 0.00006 3 2PX -0.00003 -0.00008 0.03540 0.02590 0.00003 4 2PY -0.03716 -0.28941 0.00010 -0.00002 0.03664 5 2PZ 0.00000 0.00000 0.03767 0.05475 0.00005 6 3S -0.00007 0.00173 3.72611 0.79714 -0.00009 7 3PX 0.00007 0.00022 1.09086 -0.10534 -0.00035 8 3PY 0.03780 -0.62339 -0.00031 0.00000 -0.22840 9 3PZ -0.00011 0.00016 0.14678 0.66346 0.00061 10 4XX 0.00005 0.00000 0.20504 -0.23752 -0.00023 11 4YY -0.00008 0.00011 0.09224 0.26537 0.00033 12 4ZZ 0.00002 -0.00012 -0.27655 -0.02689 -0.00009 13 4XY 0.09250 -0.11296 0.00001 0.00020 -0.25677 14 4XZ -0.00005 0.00003 0.04624 -0.25272 -0.00022 15 4YZ -0.26754 -0.16103 0.00006 0.00004 0.03019 16 2 C 1S -0.00675 -0.03277 -0.00443 0.00846 0.01233 17 2S -0.09955 -0.58661 -0.00304 0.18474 0.10740 18 2PX 0.02029 -0.01262 -0.05015 0.14679 -0.06894 19 2PY 0.02339 -0.05523 -0.05229 0.05652 -0.27622 20 2PZ -0.10887 0.00918 -0.04932 -0.00887 0.00737 21 3S 0.80879 5.05219 0.48501 -0.26126 -1.88247 22 3PX -0.43209 -2.85605 -0.13218 0.25977 0.98542 23 3PY 0.68628 2.49111 -0.20397 -0.13129 -1.39388 24 3PZ 0.14450 0.16951 0.08083 -0.02578 -0.00513 25 4XX -0.07612 0.02347 0.12837 0.01601 0.05849 26 4YY 0.01218 0.01800 0.03497 -0.12942 -0.07870 27 4ZZ 0.06655 0.04869 -0.20074 0.18745 0.01473 28 4XY -0.01157 -0.08048 0.01188 -0.50751 -0.21162 29 4XZ -0.36650 0.01688 -0.15010 0.02137 -0.02995 30 4YZ 0.02553 -0.02177 0.10680 0.06981 0.08655 31 3 C 1S 0.00675 0.03277 -0.00446 0.00847 -0.01234 32 2S 0.09960 0.58659 -0.00361 0.18487 -0.10759 33 2PX -0.02026 0.01253 -0.05013 0.14671 0.06895 34 2PY 0.02340 -0.05517 0.05241 -0.05646 -0.27642 35 2PZ 0.10886 -0.00924 -0.04931 -0.00888 -0.00736 36 3S -0.80877 -5.05178 0.48989 -0.26297 1.88255 37 3PX 0.43274 2.85788 -0.13472 0.26086 -0.98681 38 3PY 0.68607 2.48903 0.20157 0.13215 -1.39306 39 3PZ -0.14446 -0.16926 0.08098 -0.02578 0.00505 40 4XX 0.07609 -0.02350 0.12837 0.01669 -0.05828 41 4YY -0.01215 -0.01785 0.03501 -0.13015 0.07867 42 4ZZ -0.06654 -0.04885 -0.20068 0.18747 -0.01484 43 4XY -0.01160 -0.08054 -0.01186 0.50751 -0.21146 44 4XZ 0.36652 -0.01709 -0.15015 0.02127 0.02995 45 4YZ 0.02520 -0.02189 -0.10670 -0.06986 0.08656 46 4 H 1S 0.00003 -0.00008 -0.23962 -0.30563 -0.00024 47 2S 0.00008 -0.00019 -0.24769 -0.29405 -0.00019 48 5 H 1S 0.12361 0.24169 -0.13949 -0.37144 -0.36521 49 2S 0.24141 1.01640 -0.07911 0.04275 -0.43272 50 6 H 1S -0.12371 -0.24175 -0.13927 -0.37169 0.36512 51 2S -0.24146 -1.01646 -0.07810 0.04238 0.43286 52 7 O 1S -0.00075 -0.07906 0.06342 -0.01492 -0.00644 53 2S 0.02078 -1.16570 0.85522 0.14109 0.22898 54 2PX 0.05070 -0.00814 -0.02977 0.10318 -0.10204 55 2PY 0.02805 0.14752 -0.02690 -0.04801 -0.27251 56 2PZ 0.03078 0.02071 -0.00084 0.06295 0.00787 57 3S 0.10093 4.02139 -2.94104 -0.04012 -0.57169 58 3PX -0.06523 0.47208 0.10960 0.32138 -0.05026 59 3PY -0.11004 -1.02968 0.83745 0.06873 0.51491 60 3PZ 0.11658 -0.16256 0.10279 -0.20231 -0.01163 61 4XX -0.05566 -0.29743 0.35149 -0.07235 0.45635 62 4YY -0.00838 -0.57162 0.43735 0.04911 -0.44312 63 4ZZ 0.06810 0.02672 -0.20709 0.04472 0.02421 64 4XY -0.01654 0.03013 -0.05164 0.00924 0.24279 65 4XZ -0.23035 0.00797 0.01365 0.13494 0.05153 66 4YZ 0.41920 -0.08884 0.04922 0.25420 0.11789 67 8 O 1S 0.00074 0.07912 0.06335 -0.01490 0.00645 68 2S -0.02082 1.16643 0.85428 0.14137 -0.22916 69 2PX -0.05065 0.00821 -0.02979 0.10321 0.10164 70 2PY 0.02807 0.14752 0.02679 0.04807 -0.27268 71 2PZ -0.03082 -0.02072 -0.00083 0.06293 -0.00769 72 3S -0.10076 -4.02401 -2.93785 -0.04110 0.57177 73 3PX 0.06509 -0.47262 0.10958 0.32119 0.05096 74 3PY -0.11000 -1.03014 -0.83666 -0.06936 0.51495 75 3PZ -0.11651 0.16269 0.10271 -0.20225 0.01118 76 4XX 0.05564 0.29781 0.35138 -0.07205 -0.45596 77 4YY 0.00844 0.57193 0.43673 0.04896 0.44271 78 4ZZ -0.06818 -0.02689 -0.20704 0.04471 -0.02428 79 4XY -0.01655 0.03037 0.05166 -0.00932 0.24361 80 4XZ 0.23063 -0.00799 0.01363 0.13469 -0.05123 81 4YZ 0.41907 -0.08880 -0.04921 -0.25429 0.11748 82 9 H 1S -0.00001 -0.00007 -0.19068 0.21788 0.00029 83 2S -0.00004 -0.00017 -0.34565 0.09365 0.00014 61 62 63 64 65 V V V V V Eigenvalues -- 1.93712 1.97935 1.99317 2.06396 2.14246 1 1 C 1S -0.05198 0.00007 -0.03843 -0.02845 -0.03552 2 2S -0.45054 -0.00030 -0.05578 0.09835 -0.46991 3 2PX 0.01456 -0.00043 0.08715 0.20150 0.00606 4 2PY 0.00023 -0.37160 -0.00087 -0.00022 0.00007 5 2PZ -0.01540 -0.00024 0.11882 -0.05044 0.01208 6 3S 1.88086 -0.00161 1.18350 0.97985 1.38249 7 3PX 0.72117 0.00089 -0.10029 -0.08079 0.89308 8 3PY -0.00061 0.16613 0.00027 -0.00007 -0.00027 9 3PZ -0.63576 -0.00185 0.81719 -0.60691 0.00973 10 4XX 0.17059 0.00020 0.25356 -0.50206 0.21768 11 4YY -0.34760 0.00034 -0.39911 -0.02478 0.26951 12 4ZZ 0.18860 -0.00062 0.19597 0.56176 -0.49165 13 4XY -0.00074 0.69764 0.00129 0.00053 -0.00005 14 4XZ 0.22997 0.00098 -0.37002 0.14573 0.47993 15 4YZ -0.00015 0.15162 0.00050 -0.00012 -0.00031 16 2 C 1S 0.01719 0.00366 0.00984 0.00640 0.04019 17 2S 0.39615 -0.16345 0.12084 0.15628 0.40520 18 2PX -0.22394 0.07229 -0.14851 0.00577 -0.13915 19 2PY -0.05033 -0.15292 0.09871 0.17631 0.22140 20 2PZ -0.01015 0.01381 0.02110 -0.01811 -0.03664 21 3S -0.17039 -0.01778 -0.05291 -0.03622 -0.42656 22 3PX 0.43801 0.03882 0.00943 -0.07778 0.40562 23 3PY -0.18271 -0.01406 -0.10180 -0.18943 -0.42393 24 3PZ 0.01443 -0.01384 0.05116 -0.00479 -0.06492 25 4XX -0.43578 0.12165 -0.00034 0.38508 0.05928 26 4YY 0.13261 -0.12634 -0.16485 -0.38914 -0.31285 27 4ZZ 0.29303 -0.03602 0.22516 0.08665 0.39483 28 4XY -0.11942 -0.08810 0.26734 -0.03333 0.17151 29 4XZ 0.02063 0.05475 -0.17524 0.03609 0.22969 30 4YZ 0.02739 0.09917 -0.03822 0.00561 0.10272 31 3 C 1S 0.01718 -0.00367 0.00984 0.00640 0.04018 32 2S 0.39584 0.16345 0.12170 0.15637 0.40498 33 2PX -0.22379 -0.07207 -0.14895 0.00557 -0.13927 34 2PY 0.05037 -0.15234 -0.09911 -0.17647 -0.22126 35 2PZ -0.01014 -0.01391 0.02103 -0.01811 -0.03662 36 3S -0.16803 0.01757 -0.05446 -0.03561 -0.42535 37 3PX 0.43697 -0.03810 0.01011 -0.07798 0.40537 38 3PY 0.18069 -0.01426 0.10280 0.18919 0.42307 39 3PZ 0.01444 0.01362 0.05117 -0.00470 -0.06479 40 4XX -0.43561 -0.12257 -0.00122 0.38496 0.05915 41 4YY 0.13241 0.12747 -0.16398 -0.38904 -0.31264 42 4ZZ 0.29304 0.03554 0.22534 0.08673 0.39474 43 4XY 0.11982 -0.08661 -0.26774 0.03252 -0.17185 44 4XZ 0.02070 -0.05386 -0.17544 0.03605 0.22956 45 4YZ -0.02749 0.09901 0.03884 -0.00572 -0.10315 46 4 H 1S 0.02318 0.00154 -0.71804 0.08480 0.30232 47 2S 0.10817 0.00065 -0.26075 -0.02403 -0.03019 48 5 H 1S -0.04061 -0.10355 0.24016 -0.02541 0.16024 49 2S -0.19492 0.00728 -0.11835 -0.00852 -0.27203 50 6 H 1S -0.04030 0.10253 0.24040 -0.02528 0.16023 51 2S -0.19439 -0.00708 -0.11871 -0.00841 -0.27182 52 7 O 1S -0.00185 0.02010 0.01527 0.01248 0.02608 53 2S 0.50722 -0.22565 0.26846 0.23668 -0.04720 54 2PX 0.18403 0.22270 -0.18387 -0.18623 0.02360 55 2PY -0.13651 0.20157 -0.07782 -0.06414 0.10896 56 2PZ -0.11019 0.04094 0.10222 -0.09214 -0.00979 57 3S -0.97102 0.10375 -0.76370 -0.63220 -0.36089 58 3PX -0.07269 -0.30681 0.23142 0.29973 0.19391 59 3PY 0.32770 -0.16597 0.28965 0.26325 0.09588 60 3PZ 0.27814 -0.05958 -0.31473 0.29141 0.11431 61 4XX -0.10283 0.11022 -0.08674 0.03194 0.01267 62 4YY 0.20088 0.00710 0.03611 0.08648 0.03400 63 4ZZ 0.13800 -0.16362 0.20637 -0.02558 0.02961 64 4XY -0.00454 0.30954 -0.20311 -0.08700 -0.06851 65 4XZ -0.07237 0.06206 0.06581 -0.12169 0.32098 66 4YZ -0.18002 0.08088 0.27598 -0.21997 0.02689 67 8 O 1S -0.00181 -0.02017 0.01519 0.01247 0.02607 68 2S 0.50668 0.22487 0.26967 0.23680 -0.04741 69 2PX 0.18443 -0.22139 -0.18487 -0.18640 0.02363 70 2PY 0.13582 0.20147 0.07893 0.06440 -0.10904 71 2PZ -0.11013 -0.04144 0.10199 -0.09213 -0.00976 72 3S -0.97035 -0.10112 -0.76504 -0.63218 -0.36024 73 3PX -0.07308 0.30552 0.23261 0.30005 0.19382 74 3PY -0.32685 -0.16512 -0.29093 -0.26353 -0.09585 75 3PZ 0.27805 0.06104 -0.31435 0.29137 0.11422 76 4XX -0.10314 -0.10964 -0.08668 0.03192 0.01275 77 4YY 0.20134 -0.00740 0.03570 0.08635 0.03381 78 4ZZ 0.13778 0.16289 0.20703 -0.02540 0.02959 79 4XY 0.00473 0.30863 0.20441 0.08735 0.06843 80 4XZ -0.07215 -0.06221 0.06526 -0.12140 0.32110 81 4YZ 0.17996 0.08210 -0.27554 0.21989 -0.02724 82 9 H 1S -0.56018 -0.00023 0.07057 -0.64550 0.01346 83 2S -0.30032 -0.00031 0.11526 -0.19529 -0.07184 66 67 68 69 70 V V V V V Eigenvalues -- 2.18737 2.24265 2.26743 2.37795 2.42047 1 1 C 1S -0.00001 -0.00001 0.00925 0.00000 0.00091 2 2S 0.00002 0.00003 0.33998 0.00002 0.05667 3 2PX 0.00002 0.00006 0.07167 0.00004 0.06740 4 2PY -0.05795 -0.04982 -0.00001 0.03527 -0.00003 5 2PZ -0.00002 -0.00004 0.00978 -0.00004 -0.01468 6 3S 0.00029 0.00034 -0.50010 0.00003 0.05737 7 3PX 0.00003 0.00007 -0.45835 0.00006 0.07848 8 3PY -0.01884 -0.07260 0.00017 0.05339 -0.00002 9 3PZ -0.00016 -0.00027 0.22509 -0.00014 0.26001 10 4XX -0.00009 -0.00029 -0.24048 -0.00003 -0.16278 11 4YY -0.00006 0.00021 -0.21723 0.00004 -0.03918 12 4ZZ 0.00015 0.00008 0.43861 -0.00002 0.19099 13 4XY -0.01641 -0.21607 0.00013 -0.02954 0.00003 14 4XZ 0.00016 0.00042 0.12230 0.00019 0.83943 15 4YZ 0.29724 0.55200 -0.00021 0.47502 -0.00030 16 2 C 1S 0.03425 -0.02785 -0.03118 -0.00915 -0.01601 17 2S 0.50174 -0.26278 -0.20914 -0.07075 -0.04546 18 2PX -0.22685 0.08220 -0.01886 0.01896 -0.04056 19 2PY 0.04049 0.11472 -0.18428 0.06086 -0.09117 20 2PZ 0.04535 0.07143 -0.05336 -0.09444 0.05223 21 3S -1.58061 2.06385 0.40027 0.66345 0.24957 22 3PX 0.61616 -0.95155 -0.29839 -0.31983 -0.23773 23 3PY -0.66240 1.02986 0.21218 0.32693 0.09989 24 3PZ -0.01232 0.27031 -0.08665 -0.34202 0.10608 25 4XX -0.46778 0.13599 0.00910 0.07970 0.07574 26 4YY 0.04631 0.09868 0.23767 0.08384 0.03271 27 4ZZ 0.51779 -0.23268 -0.36219 -0.14345 -0.14092 28 4XY -0.00334 0.17086 0.05428 0.03178 -0.00545 29 4XZ 0.11898 -0.15160 0.32950 0.46417 -0.29747 30 4YZ 0.18126 0.51340 0.12533 -0.40439 -0.05129 31 3 C 1S -0.03425 0.02784 -0.03119 0.00916 -0.01601 32 2S -0.50168 0.26288 -0.20909 0.07086 -0.04547 33 2PX 0.22683 -0.08222 -0.01877 -0.01897 -0.04046 34 2PY 0.04036 0.11480 0.18414 0.06084 0.09116 35 2PZ -0.04537 -0.07149 -0.05328 0.09443 0.05221 36 3S 1.58073 -2.06370 0.40114 -0.66344 0.24947 37 3PX -0.61670 0.95228 -0.29893 0.32013 -0.23772 38 3PY -0.66188 1.02922 -0.21245 0.32679 -0.09972 39 3PZ 0.01225 -0.27033 -0.08647 0.34204 0.10606 40 4XX 0.46780 -0.13560 0.00887 -0.07957 0.07571 41 4YY -0.04629 -0.09901 0.23790 -0.08392 0.03276 42 4ZZ -0.51786 0.23260 -0.36214 0.14341 -0.14091 43 4XY -0.00378 0.17080 -0.05421 0.03179 0.00546 44 4XZ -0.11867 0.15232 0.32934 -0.46450 -0.29756 45 4YZ 0.18130 0.51313 -0.12599 -0.40406 0.05170 46 4 H 1S 0.00003 0.00022 -0.07589 0.00009 0.39206 47 2S -0.00001 -0.00003 -0.13468 0.00001 -0.24325 48 5 H 1S 0.14945 0.08822 -0.04812 0.02202 -0.04785 49 2S -0.23124 0.34687 0.12145 0.11317 0.11334 50 6 H 1S -0.14951 -0.08822 -0.04799 -0.02204 -0.04786 51 2S 0.23123 -0.34689 0.12159 -0.11322 0.11334 52 7 O 1S 0.01714 -0.02013 -0.00555 -0.00140 0.01791 53 2S -0.31804 -0.10203 0.18751 0.00315 0.14270 54 2PX -0.21080 0.07296 -0.03859 0.01686 0.00800 55 2PY 0.17032 -0.02837 -0.07076 -0.00928 0.00270 56 2PZ 0.04208 0.00918 -0.02048 0.08570 0.06884 57 3S 0.00483 0.83041 -0.26831 0.12307 -0.59421 58 3PX 0.12178 0.15952 -0.13584 0.09387 -0.19154 59 3PY -0.17181 -0.19155 0.07272 0.02603 0.21032 60 3PZ -0.09299 -0.11292 0.06871 -0.35005 -0.27813 61 4XX 0.15145 -0.18339 -0.06178 -0.10040 -0.06206 62 4YY 0.01271 -0.04182 0.03169 -0.10559 -0.09666 63 4ZZ -0.22768 0.16239 0.04356 0.19958 0.25009 64 4XY -0.12285 -0.06008 -0.15086 -0.04168 0.05345 65 4XZ 0.07150 0.29463 0.54275 -0.15125 -0.10304 66 4YZ 0.16946 0.21089 0.04658 0.44617 0.48468 67 8 O 1S -0.01713 0.02015 -0.00556 0.00140 0.01792 68 2S 0.31830 0.10224 0.18737 -0.00312 0.14274 69 2PX 0.21091 -0.07302 -0.03861 -0.01687 0.00800 70 2PY 0.17023 -0.02832 0.07078 -0.00926 -0.00272 71 2PZ -0.04216 -0.00928 -0.02047 -0.08573 0.06883 72 3S -0.00540 -0.83112 -0.26783 -0.12314 -0.59440 73 3PX -0.12192 -0.15964 -0.13567 -0.09388 -0.19177 74 3PY -0.17188 -0.19167 -0.07246 0.02608 -0.21024 75 3PZ 0.09322 0.11336 0.06866 0.35019 -0.27808 76 4XX -0.15163 0.18328 -0.06158 0.10036 -0.06215 77 4YY -0.01245 0.04200 0.03148 0.10567 -0.09665 78 4ZZ 0.22768 -0.16237 0.04355 -0.19960 0.25018 79 4XY -0.12265 -0.06010 0.15106 -0.04170 -0.05347 80 4XZ -0.07122 -0.29414 0.54290 0.15147 -0.10320 81 4YZ 0.16961 0.21131 -0.04711 0.44617 -0.48460 82 9 H 1S -0.00021 -0.00027 -0.16172 -0.00009 -0.28742 83 2S -0.00002 -0.00005 0.17838 -0.00001 0.22977 71 72 73 74 75 V V V V V Eigenvalues -- 2.52269 2.55131 2.68951 2.71580 2.72855 1 1 C 1S -0.00001 0.07828 -0.00001 0.00287 0.00001 2 2S 0.00001 -0.41730 -0.00001 0.13888 -0.00012 3 2PX 0.00004 -0.58429 0.00022 0.07522 -0.00014 4 2PY 0.04037 0.00023 0.69516 -0.00045 -0.16235 5 2PZ 0.00003 -0.12382 -0.00002 -0.00013 0.00000 6 3S 0.00015 -2.24658 -0.00005 -0.18973 0.00007 7 3PX -0.00003 -0.77800 0.00035 0.17093 -0.00020 8 3PY -0.06873 0.00029 0.68737 -0.00019 0.10283 9 3PZ 0.00006 -0.19986 0.00002 0.09027 -0.00003 10 4XX -0.00003 -0.37924 0.00063 0.50845 -0.00052 11 4YY 0.00011 -0.10818 -0.00073 -0.63953 0.00065 12 4ZZ -0.00009 0.64465 0.00003 0.13806 -0.00012 13 4XY -0.03885 0.00004 0.83725 -0.00079 -0.02251 14 4XZ -0.00026 -0.03575 0.00011 0.12513 -0.00016 15 4YZ -0.28268 0.00005 0.13448 -0.00014 -0.05757 16 2 C 1S 0.00310 0.03432 0.01273 0.02301 -0.09734 17 2S 0.02842 -0.30999 -0.05232 -0.16150 0.34189 18 2PX -0.01720 0.28972 0.28090 0.31150 -0.28530 19 2PY -0.04728 0.11962 0.35901 0.17625 0.47334 20 2PZ 0.03134 -0.01824 -0.01025 -0.05457 0.02988 21 3S -0.28997 -0.48441 -0.91207 -0.48983 3.93066 22 3PX 0.09982 0.39426 0.85302 0.16899 -1.19480 23 3PY -0.16692 -0.05312 -0.11222 0.18546 1.77722 24 3PZ -0.04114 -0.04272 -0.01872 -0.01535 0.09964 25 4XX 0.10997 -0.34795 -0.48244 -0.09589 -0.09453 26 4YY -0.06143 0.14194 0.56530 -0.04727 0.79719 27 4ZZ -0.06468 0.34995 0.07100 0.16890 -0.78965 28 4XY 0.01102 0.05812 -0.13967 -0.32912 -0.19253 29 4XZ 0.42983 0.05417 0.02706 0.07184 -0.07302 30 4YZ 0.58465 -0.01111 0.08880 0.06634 -0.00020 31 3 C 1S -0.00311 0.03433 -0.01272 0.02323 0.09729 32 2S -0.02840 -0.30997 0.05216 -0.16222 -0.34150 33 2PX 0.01712 0.28963 -0.28032 0.31216 0.28494 34 2PY -0.04725 -0.11979 0.35908 -0.17571 0.47355 35 2PZ -0.03135 -0.01822 0.01020 -0.05463 -0.02971 36 3S 0.28998 -0.48486 0.91162 -0.49902 -3.92943 37 3PX -0.09994 0.39449 -0.85296 0.17212 1.19574 38 3PY -0.16685 0.05304 -0.11175 -0.18159 1.77673 39 3PZ 0.04110 -0.04268 0.01869 -0.01557 -0.09948 40 4XX -0.10996 -0.34806 0.48212 -0.09566 0.09452 41 4YY 0.06143 0.14198 -0.56513 -0.04898 -0.79682 42 4ZZ 0.06466 0.35003 -0.07087 0.17067 0.78925 43 4XY 0.01112 -0.05770 -0.14032 0.32892 -0.19406 44 4XZ -0.42931 0.05409 -0.02692 0.07185 0.07282 45 4YZ 0.58496 0.01110 0.08874 -0.06629 -0.00020 46 4 H 1S -0.00010 0.10879 -0.00002 -0.06893 0.00005 47 2S 0.00000 0.14394 0.00007 0.11240 -0.00014 48 5 H 1S -0.03039 0.13239 -0.06443 -0.04437 -0.23001 49 2S -0.04035 -0.14201 -0.13972 0.09203 0.53409 50 6 H 1S 0.03042 0.13240 0.06439 -0.04397 0.23007 51 2S 0.04032 -0.14209 0.13982 0.09075 -0.53427 52 7 O 1S -0.00544 -0.06417 0.05743 -0.03951 -0.01303 53 2S 0.01922 -0.85763 0.76565 -0.14535 -0.57394 54 2PX -0.01129 0.01597 -0.03248 -0.00935 -0.07890 55 2PY -0.01932 0.06566 -0.00866 -0.08985 0.07425 56 2PZ 0.01369 0.00766 0.00151 -0.00896 0.00266 57 3S -0.00443 2.79661 -2.48073 0.78294 1.67380 58 3PX -0.04756 0.12617 -0.12751 0.37641 0.69063 59 3PY 0.00468 -1.16239 0.95327 0.06611 -0.56547 60 3PZ -0.12053 -0.17698 0.19617 -0.06677 -0.06332 61 4XX -0.06194 0.06370 -0.14976 0.70039 0.25021 62 4YY 0.03029 0.29866 -0.31524 -0.61013 0.01749 63 4ZZ 0.00509 -0.67376 0.58694 -0.27273 -0.29765 64 4XY 0.01476 0.01193 -0.13538 0.02172 -0.18792 65 4XZ -0.53044 -0.02425 -0.01777 0.05721 -0.06335 66 4YZ -0.00570 0.26722 -0.19542 0.03448 0.02823 67 8 O 1S 0.00544 -0.06417 -0.05746 -0.03944 0.01312 68 2S -0.01915 -0.85758 -0.76574 -0.14353 0.57430 69 2PX 0.01129 0.01593 0.03245 -0.00916 0.07898 70 2PY -0.01933 -0.06565 -0.00856 0.09003 0.07401 71 2PZ -0.01369 0.00765 -0.00152 -0.00898 -0.00264 72 3S 0.00425 2.79650 2.48140 0.77747 -1.67563 73 3PX 0.04764 0.12690 0.12854 0.37481 -0.69202 74 3PY 0.00460 1.16226 0.95316 -0.06833 -0.56487 75 3PZ 0.12057 -0.17699 -0.19631 -0.06648 0.06348 76 4XX 0.06187 0.06370 0.15014 0.69978 -0.25197 77 4YY -0.03021 0.29868 0.31497 -0.61040 -0.01596 78 4ZZ -0.00509 -0.67374 -0.58715 -0.27166 0.29830 79 4XY 0.01479 -0.01177 -0.13521 -0.02308 -0.18774 80 4XZ 0.53050 -0.02442 0.01764 0.05737 0.06335 81 4YZ -0.00594 -0.26722 -0.19557 -0.03430 0.02828 82 9 H 1S 0.00013 -0.10874 -0.00006 -0.09366 0.00013 83 2S -0.00005 0.21688 0.00009 0.17213 -0.00016 76 77 78 79 80 V V V V V Eigenvalues -- 2.86861 2.90454 3.10263 3.91135 4.02924 1 1 C 1S -0.08231 -0.00001 0.00001 -0.11734 -0.00001 2 2S 0.27851 0.00006 0.00003 0.91844 0.00000 3 2PX 0.41574 -0.00006 -0.00006 -0.15530 0.00002 4 2PY -0.00018 -0.44435 -0.36149 0.00004 0.08484 5 2PZ 0.11528 0.00005 0.00002 -0.00839 0.00001 6 3S 2.02419 0.00042 0.00013 -1.90375 -0.00025 7 3PX 0.42672 -0.00013 -0.00018 -0.63118 0.00019 8 3PY -0.00014 -0.54740 -0.63531 0.00027 0.55983 9 3PZ 0.14086 0.00004 0.00000 -0.28452 -0.00010 10 4XX -0.30005 -0.00031 -0.00028 -0.54280 -0.00005 11 4YY 0.66390 0.00039 0.00035 -0.37097 0.00007 12 4ZZ -0.44051 -0.00005 0.00001 -0.50848 -0.00002 13 4XY 0.00044 -0.43481 -0.49926 0.00005 -0.07867 14 4XZ 0.14643 -0.00005 0.00003 -0.00287 -0.00001 15 4YZ -0.00004 -0.21851 -0.04500 0.00000 -0.06415 16 2 C 1S 0.01502 0.00770 0.03098 0.08061 -0.04608 17 2S -0.22709 -0.00251 -0.22759 -0.53816 0.39559 18 2PX 0.36372 0.28209 0.28589 -0.03235 0.09511 19 2PY 0.08201 0.42187 0.23243 -0.02004 -0.09216 20 2PZ -0.02552 -0.03456 -0.03665 0.01795 -0.01300 21 3S -0.66562 -0.18877 -0.89122 -0.76979 -2.88296 22 3PX 0.37508 0.50388 0.87355 0.35754 2.01862 23 3PY 0.23545 0.15263 0.26655 0.04154 -0.96313 24 3PZ -0.02831 -0.07121 -0.11507 -0.05502 -0.14405 25 4XX -0.44611 -0.51235 -0.26804 0.37708 -0.26846 26 4YY 0.19176 0.60875 0.21901 0.30332 -0.30874 27 4ZZ 0.14675 0.00882 0.17834 0.38127 -0.10352 28 4XY -0.13218 0.48884 -0.86579 0.13456 0.05583 29 4XZ 0.03144 0.08107 0.08330 -0.00043 0.01213 30 4YZ -0.00342 -0.04038 0.05758 -0.02412 -0.00080 31 3 C 1S 0.01505 -0.00771 -0.03098 0.08060 0.04609 32 2S -0.22713 0.00246 0.22754 -0.53802 -0.39572 33 2PX 0.36381 -0.28166 -0.28565 -0.03231 -0.09519 34 2PY -0.08242 0.42207 0.23260 0.02009 -0.09208 35 2PZ -0.02551 0.03456 0.03662 0.01794 0.01299 36 3S -0.66637 0.18859 0.89108 -0.77068 2.88271 37 3PX 0.37538 -0.50367 -0.87333 0.35808 -2.01935 38 3PY -0.23548 0.15292 0.26714 -0.04139 -0.96168 39 3PZ -0.02831 0.07118 0.11505 -0.05502 0.14393 40 4XX -0.44615 0.51286 0.26686 0.37682 0.26862 41 4YY 0.19179 -0.60935 -0.21787 0.30338 0.30874 42 4ZZ 0.14688 -0.00885 -0.17833 0.38125 0.10358 43 4XY 0.13264 0.48788 -0.86618 -0.13460 0.05584 44 4XZ 0.03147 -0.08103 -0.08325 -0.00039 -0.01210 45 4YZ 0.00335 -0.04035 0.05761 0.02410 -0.00077 46 4 H 1S 0.03980 -0.00002 0.00003 0.23595 0.00002 47 2S -0.19816 -0.00004 -0.00001 0.06585 0.00008 48 5 H 1S 0.05084 0.21584 -0.29968 0.04075 -0.00035 49 2S -0.01752 -0.18759 0.05984 -0.00276 -0.64089 50 6 H 1S 0.05090 -0.21584 0.29969 0.04073 0.00037 51 2S -0.01768 0.18760 -0.05981 -0.00298 0.64095 52 7 O 1S 0.00322 -0.02242 0.01052 -0.36711 0.42080 53 2S 0.06929 0.04785 0.14347 -0.25902 0.52904 54 2PX -0.04143 0.02580 -0.04044 -0.06483 0.04940 55 2PY -0.03133 -0.02258 0.02670 0.13831 -0.19153 56 2PZ 0.00446 0.00031 0.01316 0.01869 -0.03207 57 3S -0.21305 0.03858 -0.66914 4.17072 -5.43048 58 3PX 1.21313 -0.68858 -1.18394 -0.02110 -0.71349 59 3PY 0.39061 -0.06576 -0.21003 -0.83421 0.92903 60 3PZ 0.00458 -0.03311 -0.02184 -0.08822 0.18363 61 4XX 0.24487 -0.05834 -0.61175 -1.24002 1.20261 62 4YY -0.21605 -0.00374 0.48608 -1.09500 1.30115 63 4ZZ 0.01968 -0.10179 0.08140 -1.26990 1.54867 64 4XY -0.86100 0.69677 0.39152 0.12706 0.13591 65 4XZ -0.19988 0.01712 0.14451 -0.00324 0.00482 66 4YZ -0.02826 0.00252 0.07441 0.04513 -0.04274 67 8 O 1S 0.00323 0.02242 -0.01052 -0.36704 -0.42087 68 2S 0.06948 -0.04782 -0.14343 -0.25894 -0.52910 69 2PX -0.04138 -0.02583 0.04050 -0.06492 -0.04954 70 2PY 0.03136 -0.02258 0.02667 -0.13822 -0.19153 71 2PZ 0.00446 -0.00030 -0.01316 0.01869 0.03209 72 3S -0.21370 -0.03880 0.66909 4.16984 5.43138 73 3PX 1.21256 0.68896 1.18396 -0.02077 0.71413 74 3PY -0.39165 -0.06641 -0.21095 0.83404 0.92867 75 3PZ 0.00460 0.03311 0.02181 -0.08823 -0.18371 76 4XX 0.24576 0.05922 0.61227 -1.23999 -1.20270 77 4YY -0.21707 0.00284 -0.48665 -1.09463 -1.30156 78 4ZZ 0.01977 0.10182 -0.08139 -1.26961 -1.54892 79 4XY 0.86040 0.69704 0.39075 -0.12697 0.13581 80 4XZ -0.19994 -0.01717 -0.14457 -0.00327 -0.00488 81 4YZ 0.02842 0.00253 0.07452 -0.04512 -0.04276 82 9 H 1S -0.03056 0.00000 -0.00002 0.19845 0.00000 83 2S -0.15186 -0.00005 -0.00001 -0.05264 -0.00001 81 82 83 V V V Eigenvalues -- 4.14597 4.29393 4.33731 1 1 C 1S 0.07119 -0.46884 0.00002 2 2S -0.17055 2.70199 -0.00011 3 2PX -0.06472 -0.18376 -0.00001 4 2PY 0.00002 0.00010 -0.01414 5 2PZ -0.01265 -0.03319 0.00000 6 3S -1.48263 2.30835 -0.00016 7 3PX -0.52470 0.00006 -0.00013 8 3PY 0.00025 -0.00013 -0.22901 9 3PZ 0.01575 -0.06663 0.00002 10 4XX 0.12135 -1.89154 0.00009 11 4YY 0.27278 -2.03342 0.00007 12 4ZZ 0.24246 -1.77131 0.00008 13 4XY 0.00005 -0.00006 0.01480 14 4XZ -0.01446 -0.03113 0.00000 15 4YZ 0.00000 0.00002 0.00552 16 2 C 1S -0.31722 -0.04724 -0.33210 17 2S 2.06891 0.45083 1.96106 18 2PX 0.13557 0.02798 0.15451 19 2PY 0.13847 0.04832 -0.29135 20 2PZ -0.00258 -0.00320 -0.01757 21 3S 0.41116 0.22369 1.80479 22 3PX 0.13989 0.10727 0.08850 23 3PY 0.05831 -0.20430 0.38897 24 3PZ -0.03314 0.01246 -0.00840 25 4XX -1.34213 -0.29574 -1.44386 26 4YY -1.18782 -0.22566 -1.67821 27 4ZZ -1.18047 -0.19357 -1.19452 28 4XY 0.00532 -0.00648 -0.07189 29 4XZ 0.02110 -0.00313 0.02999 30 4YZ -0.01000 0.00645 0.00988 31 3 C 1S -0.31723 -0.04721 0.33208 32 2S 2.06906 0.45064 -1.96100 33 2PX 0.13547 0.02791 -0.15471 34 2PY -0.13856 -0.04837 -0.29126 35 2PZ -0.00258 -0.00320 0.01754 36 3S 0.41089 0.22379 -1.80483 37 3PX 0.14006 0.10728 -0.08820 38 3PY -0.05822 0.20414 0.38900 39 3PZ -0.03314 0.01246 0.00842 40 4XX -1.34225 -0.29558 1.44372 41 4YY -1.18789 -0.22551 1.67824 42 4ZZ -1.18052 -0.19346 1.19447 43 4XY -0.00518 0.00651 -0.07167 44 4XZ 0.02110 -0.00314 -0.02997 45 4YZ 0.00998 -0.00644 0.00993 46 4 H 1S 0.04423 0.11003 0.00000 47 2S 0.05780 -0.50543 0.00001 48 5 H 1S 0.20180 -0.00022 0.14231 49 2S -0.25717 -0.16108 -0.31132 50 6 H 1S 0.20180 -0.00022 -0.14229 51 2S -0.25729 -0.16101 0.31133 52 7 O 1S -0.13354 0.08034 -0.05854 53 2S -0.21226 -0.05063 0.05033 54 2PX 0.04718 -0.02172 -0.05283 55 2PY 0.03997 -0.07432 0.05503 56 2PZ 0.01445 -0.01528 0.01401 57 3S 1.81173 -0.90365 0.59491 58 3PX 0.17628 -0.04250 -0.28521 59 3PY -0.43684 -0.11243 -0.01739 60 3PZ -0.11108 -0.00716 -0.00672 61 4XX -0.22196 0.37352 -0.46173 62 4YY -0.41755 0.50531 -0.22251 63 4ZZ -0.50785 0.18950 -0.12061 64 4XY -0.09036 0.17540 0.14773 65 4XZ -0.03613 0.02676 0.04925 66 4YZ 0.04447 0.06143 -0.00909 67 8 O 1S -0.13354 0.08033 0.05851 68 2S -0.21225 -0.05061 -0.05035 69 2PX 0.04716 -0.02169 0.05288 70 2PY -0.04000 0.07437 0.05499 71 2PZ 0.01446 -0.01529 -0.01402 72 3S 1.81174 -0.90360 -0.59458 73 3PX 0.17650 -0.04231 0.28524 74 3PY 0.43667 0.11250 -0.01755 75 3PZ -0.11112 -0.00717 0.00669 76 4XX -0.22188 0.37333 0.46184 77 4YY -0.41768 0.50550 0.22223 78 4ZZ -0.50784 0.18947 0.12053 79 4XY 0.09016 -0.17527 0.14754 80 4XZ -0.03617 0.02671 -0.04928 81 4YZ -0.04446 -0.06147 -0.00906 82 9 H 1S 0.08874 0.08957 0.00000 83 2S 0.12249 -0.55711 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06520 0.34358 3 2PX 0.02074 -0.03590 0.38759 4 2PY -0.00001 0.00001 -0.00004 0.29289 5 2PZ 0.00526 -0.00664 -0.02342 0.00001 0.46473 6 3S -0.14971 0.25933 -0.06775 0.00003 -0.03030 7 3PX 0.01429 -0.03013 0.13920 -0.00002 -0.01591 8 3PY 0.00000 0.00001 -0.00002 0.07118 0.00001 9 3PZ 0.00787 -0.01363 -0.01007 0.00001 0.15649 10 4XX -0.01734 -0.00057 0.00113 0.00002 0.01085 11 4YY -0.01310 -0.01013 0.02192 -0.00003 0.00528 12 4ZZ -0.01816 0.00042 -0.02007 0.00001 -0.01542 13 4XY 0.00000 0.00000 0.00001 0.02832 0.00000 14 4XZ 0.00066 -0.00160 0.01334 0.00000 -0.02174 15 4YZ 0.00000 0.00000 0.00000 0.00681 0.00000 16 2 C 1S -0.00337 0.00827 0.01491 -0.00233 0.00053 17 2S 0.00706 -0.02042 -0.03601 0.00502 0.00137 18 2PX -0.00851 0.02089 0.03443 -0.04666 -0.00040 19 2PY 0.00828 -0.02894 -0.01978 -0.01975 -0.00617 20 2PZ -0.00267 0.01043 -0.00408 0.01277 -0.02153 21 3S 0.00826 -0.01779 -0.06518 -0.01851 -0.00233 22 3PX -0.00493 0.00563 0.02249 -0.03779 0.00037 23 3PY 0.00517 -0.00983 0.00654 -0.03196 -0.00287 24 3PZ -0.00266 0.00902 0.00059 0.00748 -0.01455 25 4XX -0.00113 0.00352 0.01015 -0.00338 0.00145 26 4YY 0.00098 -0.00231 -0.00419 0.00330 -0.00028 27 4ZZ -0.00053 0.00080 0.00030 -0.00117 -0.00041 28 4XY 0.00231 -0.00535 -0.00822 0.01137 -0.00168 29 4XZ -0.00037 0.00095 0.00070 -0.00172 -0.00014 30 4YZ -0.00039 0.00111 0.00071 -0.00180 0.00069 31 3 C 1S -0.00337 0.00827 0.01491 0.00232 0.00053 32 2S 0.00706 -0.02042 -0.03601 -0.00500 0.00137 33 2PX -0.00851 0.02092 0.03448 0.04662 -0.00040 34 2PY -0.00828 0.02893 0.01974 -0.01980 0.00617 35 2PZ -0.00267 0.01043 -0.00408 -0.01278 -0.02153 36 3S 0.00826 -0.01780 -0.06517 0.01855 -0.00232 37 3PX -0.00494 0.00564 0.02251 0.03774 0.00037 38 3PY -0.00516 0.00983 -0.00657 -0.03199 0.00287 39 3PZ -0.00266 0.00902 0.00059 -0.00749 -0.01454 40 4XX -0.00114 0.00352 0.01016 0.00339 0.00146 41 4YY 0.00098 -0.00232 -0.00420 -0.00331 -0.00028 42 4ZZ -0.00053 0.00080 0.00030 0.00117 -0.00041 43 4XY -0.00230 0.00534 0.00822 0.01136 0.00168 44 4XZ -0.00037 0.00095 0.00070 0.00172 -0.00014 45 4YZ 0.00039 -0.00111 -0.00072 -0.00180 -0.00069 46 4 H 1S -0.06061 0.12696 -0.19502 0.00007 0.20112 47 2S -0.01354 0.03918 -0.14221 0.00005 0.17487 48 5 H 1S -0.00780 0.02118 0.02848 -0.02894 0.00598 49 2S -0.00835 0.02530 0.04798 -0.03138 0.00559 50 6 H 1S -0.00780 0.02118 0.02849 0.02892 0.00598 51 2S -0.00835 0.02530 0.04799 0.03135 0.00559 52 7 O 1S 0.00338 -0.00165 -0.02088 -0.02715 -0.00442 53 2S -0.00617 0.00203 0.05019 0.06503 0.01110 54 2PX 0.03517 -0.07158 -0.10578 -0.18322 -0.02619 55 2PY 0.05882 -0.12960 -0.19598 -0.21888 -0.04715 56 2PZ 0.00883 -0.02131 -0.02178 -0.04201 -0.00360 57 3S 0.02074 -0.05294 0.03952 0.03467 0.00766 58 3PX 0.01064 -0.02326 -0.05285 -0.08132 -0.01299 59 3PY 0.03468 -0.07474 -0.11432 -0.13329 -0.03031 60 3PZ 0.00417 -0.01139 -0.01049 -0.02483 -0.02607 61 4XX -0.00057 0.00017 -0.01095 -0.00160 0.00116 62 4YY -0.00718 0.01320 0.01544 0.01065 0.00398 63 4ZZ 0.00126 -0.00195 -0.00295 -0.00194 -0.00349 64 4XY -0.00458 0.00866 0.00112 0.00538 0.00177 65 4XZ -0.00079 0.00158 0.00120 0.00116 -0.00700 66 4YZ -0.00172 0.00313 0.00358 0.00382 -0.00657 67 8 O 1S 0.00338 -0.00165 -0.02087 0.02716 -0.00442 68 2S -0.00617 0.00203 0.05016 -0.06507 0.01111 69 2PX 0.03513 -0.07149 -0.10553 0.18315 -0.02617 70 2PY -0.05885 0.12965 0.19592 -0.21913 0.04719 71 2PZ 0.00883 -0.02131 -0.02175 0.04204 -0.00360 72 3S 0.02074 -0.05296 0.03951 -0.03470 0.00766 73 3PX 0.01061 -0.02321 -0.05273 0.08126 -0.01297 74 3PY -0.03469 0.07475 0.11427 -0.13341 0.03032 75 3PZ 0.00417 -0.01139 -0.01048 0.02485 -0.02608 76 4XX -0.00057 0.00016 -0.01095 0.00161 0.00116 77 4YY -0.00719 0.01321 0.01543 -0.01066 0.00398 78 4ZZ 0.00126 -0.00195 -0.00295 0.00194 -0.00350 79 4XY 0.00457 -0.00865 -0.00110 0.00537 -0.00177 80 4XZ -0.00079 0.00158 0.00120 -0.00116 -0.00700 81 4YZ 0.00172 -0.00313 -0.00358 0.00382 0.00657 82 9 H 1S -0.05907 0.12028 -0.08069 0.00002 -0.26385 83 2S -0.00935 0.02759 -0.05225 0.00002 -0.22869 6 7 8 9 10 6 3S 0.22949 7 3PX -0.02831 0.05581 8 3PY 0.00001 -0.00001 0.02629 9 3PZ -0.01593 -0.00263 0.00000 0.06717 10 4XX -0.00029 -0.00011 0.00000 0.00278 0.00180 11 4YY -0.01282 0.00711 -0.00001 0.00032 -0.00087 12 4ZZ 0.00588 -0.00609 0.00000 -0.00261 -0.00020 13 4XY 0.00000 0.00000 0.00472 0.00000 0.00000 14 4XZ -0.00139 0.00530 0.00000 -0.00317 -0.00072 15 4YZ 0.00000 0.00000 0.00062 0.00000 0.00000 16 2 C 1S 0.01107 0.01058 -0.00195 0.00071 -0.00191 17 2S -0.01447 -0.01770 0.00543 -0.00254 0.00470 18 2PX 0.03514 0.02062 -0.04309 0.00454 -0.01329 19 2PY -0.03994 -0.01547 -0.00133 -0.00911 -0.00172 20 2PZ 0.00631 -0.02567 0.01077 -0.03202 -0.00086 21 3S -0.00463 -0.02366 -0.00614 -0.00112 0.00097 22 3PX 0.00329 0.00727 -0.01077 -0.00140 -0.00389 23 3PY -0.01296 0.00064 -0.00424 -0.00170 -0.00044 24 3PZ 0.00621 -0.01559 0.00584 -0.02680 -0.00080 25 4XX 0.00044 0.00290 0.00151 -0.00013 0.00076 26 4YY -0.00129 -0.00146 -0.00114 -0.00030 -0.00028 27 4ZZ 0.00126 0.00065 -0.00072 0.00053 -0.00050 28 4XY -0.00577 -0.00362 0.00530 -0.00102 -0.00010 29 4XZ 0.00073 0.00004 -0.00137 -0.00325 0.00002 30 4YZ 0.00082 -0.00089 -0.00108 -0.00206 -0.00001 31 3 C 1S 0.01107 0.01058 0.00194 0.00071 -0.00191 32 2S -0.01447 -0.01770 -0.00542 -0.00254 0.00471 33 2PX 0.03517 0.02066 0.04307 0.00455 -0.01330 34 2PY 0.03991 0.01546 -0.00137 0.00910 0.00173 35 2PZ 0.00631 -0.02567 -0.01076 -0.03200 -0.00086 36 3S -0.00463 -0.02366 0.00615 -0.00112 0.00097 37 3PX 0.00330 0.00728 0.01076 -0.00140 -0.00388 38 3PY 0.01296 -0.00064 -0.00425 0.00170 0.00044 39 3PZ 0.00621 -0.01559 -0.00584 -0.02679 -0.00080 40 4XX 0.00045 0.00290 -0.00151 -0.00013 0.00076 41 4YY -0.00130 -0.00147 0.00113 -0.00030 -0.00028 42 4ZZ 0.00126 0.00065 0.00072 0.00053 -0.00050 43 4XY 0.00577 0.00362 0.00530 0.00102 0.00010 44 4XZ 0.00073 0.00004 0.00137 -0.00325 0.00002 45 4YZ -0.00082 0.00089 -0.00108 0.00206 0.00001 46 4 H 1S 0.10593 -0.07971 0.00003 0.05503 0.00642 47 2S 0.03161 -0.05805 0.00002 0.03764 0.00672 48 5 H 1S 0.03144 0.01565 -0.02266 0.00639 -0.00207 49 2S 0.03151 0.02282 -0.02310 0.00706 -0.00115 50 6 H 1S 0.03144 0.01566 0.02265 0.00639 -0.00207 51 2S 0.03151 0.02284 0.02309 0.00706 -0.00116 52 7 O 1S 0.02921 0.00318 -0.00227 -0.00070 0.00126 53 2S -0.07481 -0.00752 0.00182 0.00094 -0.00206 54 2PX -0.03972 -0.03703 -0.07653 -0.00556 0.01446 55 2PY -0.09517 -0.06674 -0.01755 -0.01562 -0.01159 56 2PZ -0.00880 0.00036 -0.02456 0.07508 -0.00465 57 3S -0.13194 -0.01432 -0.00674 -0.00018 -0.00785 58 3PX -0.00656 -0.01764 -0.03769 -0.00105 0.00804 59 3PY -0.05543 -0.03858 -0.00739 -0.01001 -0.00727 60 3PZ -0.00204 0.00470 -0.01583 0.04848 -0.00345 61 4XX 0.00092 -0.00418 -0.00047 0.00031 0.00023 62 4YY 0.00969 0.00508 0.00103 0.00120 0.00088 63 4ZZ 0.00053 -0.00009 0.00060 -0.00148 -0.00020 64 4XY 0.00620 0.00024 0.00316 0.00047 -0.00086 65 4XZ 0.00145 0.00000 0.00027 -0.00182 -0.00043 66 4YZ 0.00209 0.00117 0.00111 -0.00503 0.00014 67 8 O 1S 0.02922 0.00318 0.00227 -0.00070 0.00126 68 2S -0.07482 -0.00751 -0.00182 0.00093 -0.00207 69 2PX -0.03965 -0.03694 0.07654 -0.00555 0.01448 70 2PY 0.09520 0.06676 -0.01764 0.01562 0.01155 71 2PZ -0.00879 0.00039 0.02457 0.07504 -0.00465 72 3S -0.13196 -0.01430 0.00675 -0.00018 -0.00786 73 3PX -0.00651 -0.01759 0.03770 -0.00104 0.00805 74 3PY 0.05543 0.03859 -0.00744 0.01001 0.00724 75 3PZ -0.00203 0.00471 0.01584 0.04845 -0.00345 76 4XX 0.00092 -0.00418 0.00048 0.00031 0.00023 77 4YY 0.00970 0.00508 -0.00104 0.00120 0.00088 78 4ZZ 0.00053 -0.00009 -0.00060 -0.00148 -0.00020 79 4XY -0.00619 -0.00023 0.00316 -0.00047 0.00086 80 4XZ 0.00145 0.00000 -0.00027 -0.00182 -0.00043 81 4YZ -0.00209 -0.00116 0.00111 0.00503 -0.00014 82 9 H 1S 0.11763 -0.02801 0.00001 -0.07741 -0.00622 83 2S 0.04036 -0.01122 0.00001 -0.04423 -0.00668 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00073 0.00092 0.00089 -0.00029 17 2S -0.00468 0.00133 -0.00207 -0.00221 0.00064 18 2PX 0.01095 -0.00236 0.00435 0.00186 -0.00249 19 2PY 0.00483 -0.00217 -0.00156 -0.00051 -0.00113 20 2PZ 0.00079 -0.00201 0.00084 0.00056 -0.00624 21 3S -0.00409 0.00321 -0.00143 -0.00267 0.00056 22 3PX 0.00505 -0.00212 -0.00332 0.00049 -0.00232 23 3PY 0.00164 -0.00089 -0.00319 0.00067 -0.00084 24 3PZ 0.00168 -0.00251 0.00096 -0.00147 -0.00478 25 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 26 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 27 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 28 4XY 0.00008 0.00028 0.00031 -0.00028 0.00045 29 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 30 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 31 3 C 1S 0.00221 -0.00073 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00133 0.00206 -0.00221 -0.00064 33 2PX 0.01095 -0.00236 -0.00433 0.00186 0.00248 34 2PY -0.00484 0.00217 -0.00156 0.00051 -0.00113 35 2PZ 0.00080 -0.00201 -0.00084 0.00057 0.00624 36 3S -0.00409 0.00321 0.00143 -0.00268 -0.00056 37 3PX 0.00505 -0.00212 0.00332 0.00049 0.00232 38 3PY -0.00165 0.00089 -0.00319 -0.00067 -0.00084 39 3PZ 0.00169 -0.00251 -0.00096 -0.00147 0.00478 40 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 41 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 42 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 43 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 44 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 45 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 46 4 H 1S -0.01159 0.00171 -0.00001 -0.01878 0.00000 47 2S -0.00587 -0.00203 0.00000 -0.01931 0.00000 48 5 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00096 49 2S 0.00054 -0.00103 0.00088 0.00197 -0.00104 50 6 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00096 51 2S 0.00054 -0.00103 -0.00088 0.00197 0.00104 52 7 O 1S -0.00617 0.00330 -0.00569 -0.00110 -0.00185 53 2S 0.01479 -0.00726 0.01358 0.00253 0.00431 54 2PX -0.02032 0.01003 -0.00842 -0.00189 -0.00576 55 2PY 0.00414 0.00878 -0.02799 -0.00548 -0.00782 56 2PZ -0.00877 0.01427 -0.00627 0.02444 0.02266 57 3S 0.02305 -0.00862 0.01107 0.00280 0.00528 58 3PX -0.01196 0.00569 -0.00268 -0.00045 -0.00292 59 3PY 0.00291 0.00507 -0.01768 -0.00318 -0.00525 60 3PZ -0.00699 0.01121 -0.00399 0.01884 0.01591 61 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 62 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 63 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 64 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 65 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 66 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 67 8 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 68 2S 0.01481 -0.00726 -0.01357 0.00252 -0.00431 69 2PX -0.02034 0.01003 0.00838 -0.00188 0.00576 70 2PY -0.00410 -0.00878 -0.02801 0.00548 -0.00783 71 2PZ -0.00878 0.01427 0.00627 0.02442 -0.02268 72 3S 0.02307 -0.00862 -0.01105 0.00280 -0.00529 73 3PX -0.01197 0.00569 0.00265 -0.00045 0.00291 74 3PY -0.00289 -0.00507 -0.01769 0.00318 -0.00525 75 3PZ -0.00700 0.01122 0.00399 0.01883 -0.01593 76 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 77 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 78 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 79 4XY -0.00081 0.00028 0.00003 0.00007 0.00018 80 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 81 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 82 9 H 1S -0.01330 0.01624 0.00000 0.01370 0.00000 83 2S -0.01053 0.01651 0.00000 0.01872 0.00000 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06550 0.33412 18 2PX -0.01796 0.02992 0.34506 19 2PY -0.00896 0.01671 -0.04491 0.43265 20 2PZ 0.00149 0.00111 0.00765 0.00792 0.39379 21 3S -0.14345 0.24645 0.07193 -0.00075 -0.01358 22 3PX -0.02261 0.04538 0.08552 -0.01350 0.02332 23 3PY -0.00320 -0.00029 -0.01655 0.10210 0.00283 24 3PZ 0.00271 -0.00244 0.01761 0.00716 0.26153 25 4XX -0.01799 -0.00061 -0.01476 -0.02037 0.00184 26 4YY -0.01931 0.00147 0.01022 0.00874 -0.00067 27 4ZZ -0.01088 -0.01795 0.00282 0.00127 -0.00018 28 4XY 0.00388 -0.00796 -0.02027 0.00411 0.00236 29 4XZ 0.00040 -0.00094 0.00206 0.00210 -0.00147 30 4YZ 0.00003 0.00015 0.00267 0.00019 0.01471 31 3 C 1S 0.02194 -0.04474 -0.00123 -0.08894 0.00123 32 2S -0.04474 0.08335 0.00243 0.18003 0.00013 33 2PX -0.00116 0.00230 0.04664 0.01455 0.02218 34 2PY 0.08894 -0.18003 -0.01483 -0.31199 -0.00212 35 2PZ 0.00124 0.00012 0.02219 0.00208 0.33230 36 3S -0.00708 0.02925 -0.01255 0.14212 -0.00783 37 3PX 0.00624 -0.01274 0.03365 0.02605 0.01561 38 3PY 0.00862 -0.02508 -0.00188 -0.07243 -0.00057 39 3PZ 0.00035 0.00171 0.01419 0.00155 0.21633 40 4XX 0.00468 -0.01084 0.00111 -0.01629 0.00083 41 4YY -0.00538 0.01022 -0.00199 0.00658 0.00098 42 4ZZ 0.00214 -0.00454 0.00053 -0.00688 -0.00125 43 4XY 0.00074 -0.00195 -0.00981 0.00455 -0.00152 44 4XZ -0.00033 0.00104 0.00028 0.00150 0.00580 45 4YZ -0.00012 -0.00012 -0.00092 -0.00063 -0.01972 46 4 H 1S -0.00636 0.01666 -0.02713 -0.00754 0.00319 47 2S -0.00730 0.02012 -0.03730 0.00284 0.00721 48 5 H 1S -0.06804 0.13463 0.18500 -0.18503 -0.00941 49 2S -0.01826 0.04265 0.14254 -0.15537 -0.01128 50 6 H 1S 0.01716 -0.03813 -0.00482 -0.04709 0.00032 51 2S 0.01905 -0.04044 -0.02249 -0.07996 -0.00104 52 7 O 1S -0.00192 0.00452 -0.00972 0.00265 0.00194 53 2S 0.00765 -0.01533 0.02112 -0.01993 -0.00656 54 2PX 0.00785 -0.01800 -0.01626 -0.05794 -0.00182 55 2PY -0.02368 0.05760 -0.02616 0.05327 0.01257 56 2PZ -0.00161 -0.00347 -0.01353 -0.00168 -0.15707 57 3S -0.00187 -0.00230 0.06460 0.02652 0.00052 58 3PX 0.00538 -0.01089 -0.00577 -0.03673 -0.00408 59 3PY -0.01492 0.03903 -0.02369 0.03410 0.00403 60 3PZ -0.00024 -0.00392 -0.01570 -0.00403 -0.14577 61 4XX 0.00062 -0.00030 -0.00242 -0.00185 0.00056 62 4YY 0.00130 -0.00245 -0.00073 -0.00245 -0.00063 63 4ZZ 0.00097 -0.00114 -0.00081 -0.00427 -0.00070 64 4XY 0.00136 -0.00306 0.00176 -0.00722 -0.00023 65 4XZ 0.00007 -0.00027 0.00096 -0.00003 0.00713 66 4YZ 0.00004 -0.00019 0.00069 0.00038 0.00180 67 8 O 1S 0.00612 -0.00660 0.03518 0.00965 -0.00567 68 2S -0.00891 0.00820 -0.08216 -0.03315 0.01016 69 2PX -0.06665 0.14007 -0.30563 -0.13740 0.02702 70 2PY -0.02577 0.05559 -0.11866 -0.04146 0.02521 71 2PZ 0.00773 -0.01999 0.03989 0.01395 0.05515 72 3S 0.00030 -0.01721 -0.06249 0.03325 0.03252 73 3PX -0.03486 0.07039 -0.16406 -0.07363 0.00873 74 3PY -0.02166 0.04314 -0.08248 -0.03039 0.02603 75 3PZ 0.00574 -0.01412 0.02511 0.00613 0.00174 76 4XX -0.00580 0.00979 -0.00091 -0.00909 0.00113 77 4YY -0.00042 0.00094 -0.00638 -0.00054 0.00147 78 4ZZ 0.00321 -0.00453 0.00369 -0.00310 -0.00458 79 4XY -0.00591 0.01115 -0.01652 0.00408 0.00175 80 4XZ 0.00152 -0.00274 0.00404 0.00161 0.01063 81 4YZ 0.00098 -0.00164 0.00328 0.00021 0.00628 82 9 H 1S -0.00126 0.00004 -0.00605 -0.00572 -0.00324 83 2S -0.00064 -0.00200 -0.00794 -0.00187 -0.04946 21 22 23 24 25 21 3S 0.22593 22 3PX 0.04319 0.03685 23 3PY 0.00825 -0.00130 0.03360 24 3PZ -0.00935 0.01852 0.00179 0.17724 25 4XX -0.00290 -0.00098 -0.00353 0.00062 0.00269 26 4YY 0.00264 0.00090 0.00053 0.00011 -0.00118 27 4ZZ -0.01109 -0.00137 0.00080 0.00011 -0.00025 28 4XY -0.01090 -0.00545 -0.00061 0.00088 0.00054 29 4XZ -0.00011 0.00009 0.00026 0.00028 -0.00013 30 4YZ 0.00013 0.00117 0.00009 0.01008 0.00003 31 3 C 1S -0.00708 0.00624 -0.00862 0.00035 0.00468 32 2S 0.02926 -0.01273 0.02509 0.00171 -0.01083 33 2PX -0.01266 0.03363 0.00180 0.01418 0.00113 34 2PY -0.14211 -0.02613 -0.07241 -0.00158 0.01629 35 2PZ -0.00785 0.01560 0.00054 0.21634 0.00083 36 3S -0.02410 -0.01494 0.00794 -0.00445 -0.00910 37 3PX -0.01495 0.00575 0.00130 0.01183 -0.00268 38 3PY -0.00793 -0.00132 -0.00936 -0.00008 0.00440 39 3PZ -0.00446 0.01182 0.00007 0.14318 0.00098 40 4XX -0.00911 -0.00268 -0.00440 0.00098 0.00072 41 4YY 0.00795 0.00219 0.00223 0.00053 0.00002 42 4ZZ -0.00198 0.00079 -0.00104 -0.00113 0.00035 43 4XY -0.00791 -0.00269 -0.00052 -0.00155 0.00046 44 4XZ 0.00048 0.00141 0.00015 0.00557 0.00009 45 4YZ 0.00092 -0.00155 0.00003 -0.01373 -0.00011 46 4 H 1S 0.02427 -0.01267 -0.00910 0.00480 -0.00149 47 2S 0.02232 -0.01228 -0.00532 0.01188 -0.00075 48 5 H 1S 0.12985 0.06120 -0.04500 -0.00255 0.00215 49 2S 0.05338 0.03817 -0.03600 -0.00428 0.00209 50 6 H 1S -0.05922 -0.00668 -0.01967 -0.00041 0.00403 51 2S -0.05452 -0.00654 -0.02209 -0.00282 0.00711 52 7 O 1S -0.02146 0.00022 -0.00891 0.00118 0.00009 53 2S 0.04447 -0.00530 0.01701 -0.00379 0.00020 54 2PX -0.01074 -0.03204 -0.01525 -0.00242 -0.00109 55 2PY 0.12566 0.04152 0.05990 0.00853 0.00113 56 2PZ 0.00715 -0.02493 0.00758 -0.14793 -0.00220 57 3S 0.08005 0.01531 0.03730 0.00150 -0.00362 58 3PX -0.00816 -0.01905 -0.01133 -0.00373 -0.00084 59 3PY 0.08178 0.02619 0.03975 0.00283 0.00147 60 3PZ 0.00372 -0.02139 0.00452 -0.12791 -0.00142 61 4XX 0.00001 -0.00171 -0.00089 0.00029 -0.00009 62 4YY -0.00736 -0.00217 -0.00281 -0.00057 0.00029 63 4ZZ -0.00096 0.00065 -0.00103 -0.00004 0.00025 64 4XY -0.00089 0.00197 -0.00101 -0.00006 0.00057 65 4XZ -0.00022 0.00058 0.00016 0.00400 0.00001 66 4YZ -0.00100 0.00040 -0.00058 0.00299 0.00002 67 8 O 1S 0.02916 -0.00815 0.01335 -0.00120 -0.00606 68 2S -0.07843 0.02317 -0.02893 0.00026 0.01467 69 2PX 0.07315 -0.07347 -0.03689 0.00128 0.01745 70 2PY 0.05297 0.01574 0.04861 0.01040 0.02260 71 2PZ -0.01414 0.01107 0.00648 0.01371 -0.00631 72 3S -0.10733 0.03072 -0.02227 0.01642 0.00966 73 3PX 0.03671 -0.03904 -0.01739 -0.00382 0.00986 74 3PY 0.04142 0.01003 0.03081 0.01284 0.01476 75 3PZ -0.00907 0.00548 0.00430 -0.01542 -0.00424 76 4XX 0.00788 0.00062 -0.00289 0.00053 0.00032 77 4YY 0.00071 0.00021 0.00304 0.00069 0.00122 78 4ZZ -0.00101 -0.00111 -0.00077 -0.00257 -0.00041 79 4XY 0.00682 -0.00325 0.00156 0.00030 0.00054 80 4XZ -0.00198 0.00140 0.00057 0.00683 -0.00023 81 4YZ -0.00111 0.00045 -0.00030 0.00329 -0.00046 82 9 H 1S 0.00868 -0.00750 -0.00280 -0.00842 -0.00199 83 2S 0.00713 -0.01015 0.00072 -0.04658 -0.00285 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY -0.00033 0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ 0.00010 -0.00010 -0.00005 0.00070 0.00115 31 3 C 1S -0.00538 0.00214 -0.00074 -0.00033 0.00012 32 2S 0.01022 -0.00454 0.00197 0.00105 0.00012 33 2PX -0.00201 0.00054 0.00982 0.00028 0.00092 34 2PY -0.00658 0.00688 0.00452 -0.00150 -0.00063 35 2PZ 0.00097 -0.00125 0.00152 0.00581 0.01971 36 3S 0.00794 -0.00198 0.00792 0.00048 -0.00092 37 3PX 0.00219 0.00079 0.00270 0.00141 0.00155 38 3PY -0.00223 0.00104 -0.00053 -0.00015 0.00003 39 3PZ 0.00053 -0.00113 0.00155 0.00558 0.01373 40 4XX 0.00002 0.00035 -0.00046 0.00009 0.00011 41 4YY -0.00014 -0.00047 0.00027 -0.00002 -0.00002 42 4ZZ -0.00047 0.00029 0.00009 -0.00006 -0.00002 43 4XY -0.00027 -0.00009 0.00120 -0.00008 -0.00014 44 4XZ -0.00002 -0.00006 0.00008 0.00036 0.00010 45 4YZ 0.00002 0.00002 -0.00014 -0.00010 -0.00073 46 4 H 1S 0.00079 -0.00099 0.00137 0.00211 0.00143 47 2S 0.00107 -0.00172 0.00263 0.00454 0.00237 48 5 H 1S 0.00164 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00075 -0.00141 -0.01327 -0.00037 0.00054 50 6 H 1S -0.00022 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00317 0.00088 0.00587 -0.00112 -0.00067 52 7 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 53 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 54 2PX 0.00431 0.00008 -0.01026 -0.00046 0.00064 55 2PY -0.00626 -0.00021 0.00510 -0.00074 -0.00117 56 2PZ -0.00112 0.00039 0.00097 -0.00579 -0.00053 57 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 58 3PX 0.00238 0.00018 -0.00607 -0.00078 -0.00009 59 3PY -0.00471 -0.00027 0.00320 -0.00082 -0.00127 60 3PZ -0.00100 0.00038 0.00066 -0.00473 -0.00238 61 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 62 4YY 0.00008 -0.00007 -0.00052 0.00001 0.00008 63 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 64 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 65 4XZ -0.00007 0.00001 0.00015 -0.00001 0.00044 66 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 67 8 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 68 2S -0.00473 -0.00426 0.01542 -0.00292 -0.00185 69 2PX -0.00954 -0.01156 0.01841 -0.00531 -0.00270 70 2PY -0.01695 -0.00383 -0.01487 -0.00380 -0.00021 71 2PZ -0.00088 0.00637 -0.00469 -0.03072 -0.01770 72 3S -0.00176 -0.00243 0.02188 -0.00335 -0.00201 73 3PX -0.00573 -0.00586 0.00873 -0.00302 -0.00157 74 3PY -0.01111 -0.00280 -0.00861 -0.00284 -0.00010 75 3PZ -0.00088 0.00453 -0.00386 -0.02206 -0.01429 76 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 77 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 78 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 79 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 80 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 81 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 82 9 H 1S -0.00019 0.00081 0.00030 -0.00329 -0.00239 83 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06550 0.33412 33 2PX -0.01795 0.02991 0.34512 34 2PY 0.00898 -0.01673 0.04498 0.43258 35 2PZ 0.00149 0.00112 0.00764 -0.00793 0.39380 36 3S -0.14345 0.24644 0.07194 0.00070 -0.01357 37 3PX -0.02261 0.04538 0.08554 0.01351 0.02332 38 3PY 0.00322 0.00026 0.01656 0.10209 -0.00285 39 3PZ 0.00271 -0.00243 0.01760 -0.00719 0.26153 40 4XX -0.01799 -0.00060 -0.01472 0.02039 0.00184 41 4YY -0.01931 0.00146 0.01019 -0.00876 -0.00067 42 4ZZ -0.01088 -0.01795 0.00282 -0.00127 -0.00018 43 4XY -0.00388 0.00796 0.02029 0.00407 -0.00237 44 4XZ 0.00040 -0.00093 0.00205 -0.00210 -0.00148 45 4YZ -0.00003 -0.00015 -0.00267 0.00019 -0.01471 46 4 H 1S -0.00636 0.01666 -0.02712 0.00756 0.00319 47 2S -0.00730 0.02011 -0.03730 -0.00282 0.00720 48 5 H 1S 0.01716 -0.03813 -0.00479 0.04710 0.00033 49 2S 0.01905 -0.04044 -0.02243 0.07998 -0.00102 50 6 H 1S -0.06804 0.13463 0.18514 0.18488 -0.00940 51 2S -0.01827 0.04265 0.14266 0.15526 -0.01128 52 7 O 1S 0.00611 -0.00660 0.03518 -0.00968 -0.00567 53 2S -0.00891 0.00820 -0.08213 0.03321 0.01015 54 2PX -0.06663 0.14003 -0.30544 0.13761 0.02699 55 2PY 0.02582 -0.05569 0.11886 -0.04165 -0.02523 56 2PZ 0.00773 -0.01998 0.03985 -0.01398 0.05515 57 3S 0.00030 -0.01721 -0.06251 -0.03321 0.03254 58 3PX -0.03485 0.07036 -0.16395 0.07373 0.00871 59 3PY 0.02168 -0.04319 0.08258 -0.03050 -0.02604 60 3PZ 0.00574 -0.01412 0.02509 -0.00614 0.00173 61 4XX -0.00579 0.00978 -0.00089 0.00910 0.00113 62 4YY -0.00043 0.00095 -0.00640 0.00054 0.00147 63 4ZZ 0.00321 -0.00453 0.00369 0.00310 -0.00458 64 4XY 0.00591 -0.01116 0.01652 0.00406 -0.00175 65 4XZ 0.00152 -0.00274 0.00403 -0.00161 0.01062 66 4YZ -0.00098 0.00165 -0.00328 0.00021 -0.00628 67 8 O 1S -0.00192 0.00452 -0.00972 -0.00264 0.00194 68 2S 0.00765 -0.01533 0.02113 0.01992 -0.00656 69 2PX 0.00787 -0.01804 -0.01620 0.05799 -0.00183 70 2PY 0.02367 -0.05758 0.02621 0.05321 -0.01256 71 2PZ -0.00161 -0.00347 -0.01353 0.00170 -0.15707 72 3S -0.00187 -0.00230 0.06458 -0.02658 0.00049 73 3PX 0.00539 -0.01092 -0.00572 0.03676 -0.00408 74 3PY 0.01491 -0.03902 0.02371 0.03406 -0.00403 75 3PZ -0.00024 -0.00393 -0.01569 0.00405 -0.14577 76 4XX 0.00061 -0.00030 -0.00242 0.00185 0.00056 77 4YY 0.00130 -0.00245 -0.00073 0.00246 -0.00063 78 4ZZ 0.00097 -0.00114 -0.00081 0.00427 -0.00070 79 4XY -0.00136 0.00306 -0.00177 -0.00721 0.00023 80 4XZ 0.00007 -0.00027 0.00096 0.00003 0.00712 81 4YZ -0.00004 0.00019 -0.00069 0.00038 -0.00180 82 9 H 1S -0.00125 0.00004 -0.00605 0.00572 -0.00325 83 2S -0.00064 -0.00200 -0.00794 0.00188 -0.04947 36 37 38 39 40 36 3S 0.22594 37 3PX 0.04318 0.03685 38 3PY -0.00828 0.00129 0.03361 39 3PZ -0.00935 0.01852 -0.00181 0.17724 40 4XX -0.00288 -0.00097 0.00354 0.00062 0.00269 41 4YY 0.00263 0.00089 -0.00053 0.00012 -0.00118 42 4ZZ -0.01109 -0.00137 -0.00080 0.00011 -0.00025 43 4XY 0.01091 0.00545 -0.00062 -0.00088 -0.00054 44 4XZ -0.00011 0.00009 -0.00026 0.00027 -0.00013 45 4YZ -0.00013 -0.00117 0.00009 -0.01008 -0.00003 46 4 H 1S 0.02427 -0.01266 0.00911 0.00481 -0.00149 47 2S 0.02233 -0.01227 0.00532 0.01188 -0.00075 48 5 H 1S -0.05922 -0.00666 0.01968 -0.00040 0.00402 49 2S -0.05452 -0.00653 0.02210 -0.00281 0.00710 50 6 H 1S 0.12985 0.06123 0.04495 -0.00255 0.00217 51 2S 0.05339 0.03819 0.03597 -0.00429 0.00210 52 7 O 1S 0.02916 -0.00816 -0.01334 -0.00120 -0.00605 53 2S -0.07843 0.02320 0.02892 0.00026 0.01465 54 2PX 0.07311 -0.07345 0.03699 0.00127 0.01741 55 2PY -0.05301 -0.01564 0.04858 -0.01040 -0.02263 56 2PZ -0.01412 0.01104 -0.00649 0.01371 -0.00630 57 3S -0.10733 0.03074 0.02225 0.01644 0.00964 58 3PX 0.03668 -0.03904 0.01745 -0.00382 0.00984 59 3PY -0.04144 -0.00998 0.03080 -0.01284 -0.01478 60 3PZ -0.00906 0.00545 -0.00431 -0.01542 -0.00424 61 4XX 0.00787 0.00062 0.00289 0.00053 0.00032 62 4YY 0.00072 0.00021 -0.00304 0.00069 0.00123 63 4ZZ -0.00101 -0.00111 0.00077 -0.00257 -0.00041 64 4XY -0.00683 0.00325 0.00156 -0.00030 -0.00054 65 4XZ -0.00198 0.00140 -0.00057 0.00682 -0.00023 66 4YZ 0.00111 -0.00045 -0.00030 -0.00330 0.00046 67 8 O 1S -0.02146 0.00022 0.00891 0.00118 0.00009 68 2S 0.04447 -0.00532 -0.01700 -0.00379 0.00020 69 2PX -0.01083 -0.03206 0.01532 -0.00244 -0.00108 70 2PY -0.12566 -0.04145 0.05993 -0.00853 -0.00112 71 2PZ 0.00715 -0.02496 -0.00756 -0.14793 -0.00220 72 3S 0.08004 0.01529 -0.03732 0.00148 -0.00362 73 3PX -0.00822 -0.01906 0.01138 -0.00374 -0.00083 74 3PY -0.08177 -0.02614 0.03977 -0.00283 -0.00147 75 3PZ 0.00372 -0.02141 -0.00450 -0.12791 -0.00142 76 4XX 0.00001 -0.00171 0.00089 0.00029 -0.00009 77 4YY -0.00736 -0.00217 0.00281 -0.00057 0.00029 78 4ZZ -0.00096 0.00066 0.00103 -0.00004 0.00025 79 4XY 0.00088 -0.00197 -0.00101 0.00006 -0.00057 80 4XZ -0.00022 0.00057 -0.00016 0.00400 0.00001 81 4YZ 0.00100 -0.00040 -0.00058 -0.00299 -0.00002 82 9 H 1S 0.00868 -0.00751 0.00281 -0.00843 -0.00199 83 2S 0.00713 -0.01016 -0.00071 -0.04659 -0.00285 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY 0.00032 -0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ -0.00010 0.00010 -0.00005 -0.00070 0.00115 46 4 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00143 47 2S 0.00108 -0.00172 -0.00263 0.00454 -0.00237 48 5 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 49 2S -0.00316 0.00088 -0.00588 -0.00111 0.00067 50 6 H 1S 0.00162 -0.00582 0.01626 -0.00041 -0.00083 51 2S 0.00073 -0.00141 0.01327 -0.00037 -0.00054 52 7 O 1S 0.00208 0.00209 0.00678 0.00132 -0.00078 53 2S -0.00471 -0.00426 -0.01544 -0.00292 0.00185 54 2PX -0.00951 -0.01156 -0.01845 -0.00531 0.00270 55 2PY 0.01697 0.00383 -0.01482 0.00380 -0.00022 56 2PZ -0.00089 0.00636 0.00470 -0.03071 0.01772 57 3S -0.00173 -0.00243 -0.02189 -0.00335 0.00201 58 3PX -0.00571 -0.00585 -0.00875 -0.00301 0.00157 59 3PY 0.01112 0.00281 -0.00858 0.00284 -0.00011 60 3PZ -0.00088 0.00452 0.00386 -0.02205 0.01431 61 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 62 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 63 4ZZ 0.00022 0.00027 0.00012 0.00043 -0.00010 64 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 65 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 66 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 67 8 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 68 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 69 2PX 0.00430 0.00008 0.01026 -0.00046 -0.00064 70 2PY 0.00625 0.00021 0.00509 0.00074 -0.00117 71 2PZ -0.00112 0.00039 -0.00097 -0.00579 0.00053 72 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 73 3PX 0.00238 0.00018 0.00607 -0.00078 0.00009 74 3PY 0.00470 0.00027 0.00320 0.00082 -0.00127 75 3PZ -0.00100 0.00038 -0.00066 -0.00473 0.00239 76 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 77 4YY 0.00008 -0.00007 0.00052 0.00001 -0.00008 78 4ZZ -0.00026 0.00009 -0.00019 -0.00006 0.00022 79 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 80 4XZ -0.00007 0.00001 -0.00015 -0.00001 -0.00044 81 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 82 9 H 1S -0.00019 0.00081 -0.00030 -0.00329 0.00239 83 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 46 47 48 49 50 46 4 H 1S 0.22295 47 2S 0.16725 0.15028 48 5 H 1S -0.00611 -0.01412 0.21353 49 2S -0.01339 -0.02068 0.14953 0.11909 50 6 H 1S -0.00611 -0.01411 -0.00652 0.00100 0.21353 51 2S -0.01339 -0.02068 0.00100 0.00836 0.14952 52 7 O 1S 0.01105 0.00664 -0.00350 -0.00278 0.01455 53 2S -0.02532 -0.01462 0.01121 0.01116 -0.03122 54 2PX 0.03343 0.04308 0.03044 0.05172 -0.04062 55 2PY 0.01498 0.03399 -0.02441 -0.05732 -0.02127 56 2PZ -0.05537 -0.11510 -0.00451 0.00339 0.00832 57 3S -0.04879 -0.02417 0.01226 0.00159 -0.06993 58 3PX 0.02098 0.02091 0.01998 0.03193 -0.02139 59 3PY 0.00733 0.01860 -0.01724 -0.03819 -0.01341 60 3PZ -0.05077 -0.09348 -0.00421 0.00265 0.00777 61 4XX 0.00590 0.00478 -0.00093 -0.00081 0.00635 62 4YY -0.00015 -0.00241 0.00113 0.00331 0.00043 63 4ZZ -0.00035 0.00039 0.00052 0.00012 0.00094 64 4XY 0.00197 -0.00031 0.00130 0.00026 0.00474 65 4XZ -0.00391 -0.00468 -0.00012 -0.00026 -0.00001 66 4YZ -0.00103 0.00138 0.00027 0.00029 -0.00047 67 8 O 1S 0.01105 0.00664 0.01455 0.01801 -0.00350 68 2S -0.02532 -0.01462 -0.03122 -0.03791 0.01121 69 2PX 0.03341 0.04306 -0.04061 -0.06394 0.03045 70 2PY -0.01500 -0.03403 0.02131 0.02870 0.02438 71 2PZ -0.05537 -0.11509 0.00832 0.01591 -0.00451 72 3S -0.04880 -0.02418 -0.06994 -0.07380 0.01226 73 3PX 0.02098 0.02090 -0.02138 -0.03154 0.01999 74 3PY -0.00734 -0.01862 0.01343 0.01521 0.01722 75 3PZ -0.05078 -0.09347 0.00777 0.01384 -0.00421 76 4XX 0.00590 0.00478 0.00635 0.00266 -0.00094 77 4YY -0.00015 -0.00241 0.00043 0.00208 0.00113 78 4ZZ -0.00035 0.00039 0.00094 0.00162 0.00052 79 4XY -0.00198 0.00031 -0.00474 -0.00587 -0.00130 80 4XZ -0.00391 -0.00468 -0.00001 0.00056 -0.00012 81 4YZ 0.00103 -0.00137 0.00047 0.00070 -0.00027 82 9 H 1S -0.04237 -0.07856 -0.00161 -0.00188 -0.00162 83 2S -0.08507 -0.11080 -0.00439 -0.00256 -0.00439 51 52 53 54 55 51 2S 0.11909 52 7 O 1S 0.01801 2.07554 53 2S -0.03791 -0.17846 0.50670 54 2PX -0.06396 0.01324 -0.02536 0.53910 55 2PY -0.02865 -0.03972 0.07609 -0.04162 0.66471 56 2PZ 0.01591 -0.00784 0.01374 0.00407 -0.02828 57 3S -0.07380 -0.24225 0.58775 -0.07481 0.20853 58 3PX -0.03155 0.01152 -0.02255 0.27914 -0.05398 59 3PY -0.01518 -0.02601 0.05077 -0.04612 0.42291 60 3PZ 0.01385 -0.00532 0.00975 0.00284 -0.02631 61 4XX 0.00267 -0.01783 0.00300 0.01159 0.00485 62 4YY 0.00207 -0.01287 -0.00769 -0.00066 -0.04120 63 4ZZ 0.00162 -0.01142 -0.01060 -0.00158 0.00707 64 4XY 0.00587 -0.00205 0.00454 -0.02467 0.00838 65 4XZ 0.00056 -0.00032 0.00055 -0.00515 -0.00014 66 4YZ -0.00070 -0.00016 0.00041 0.00007 -0.00455 67 8 O 1S -0.00278 0.00085 -0.00178 0.00955 -0.01085 68 2S 0.01116 -0.00178 0.00513 -0.01631 0.02742 69 2PX 0.05176 0.00956 -0.01633 -0.01352 0.00439 70 2PY 0.05727 0.01085 -0.02741 -0.00427 0.13627 71 2PZ 0.00340 0.00308 -0.00749 0.01443 0.00502 72 3S 0.00159 -0.01181 0.02415 -0.07816 0.06338 73 3PX 0.03196 0.01123 -0.02294 -0.00221 0.00375 74 3PY 0.03816 0.00491 -0.01280 -0.01058 0.10628 75 3PZ 0.00266 0.00315 -0.00690 0.01658 0.00228 76 4XX -0.00081 0.00021 -0.00030 0.00458 0.00463 77 4YY 0.00331 0.00039 -0.00119 -0.00056 -0.00239 78 4ZZ 0.00012 -0.00033 0.00113 0.00234 -0.00074 79 4XY -0.00025 0.00116 -0.00274 -0.00039 0.00392 80 4XZ -0.00026 -0.00018 0.00020 0.00033 0.00067 81 4YZ -0.00029 0.00003 -0.00004 0.00102 -0.00134 82 9 H 1S -0.00188 0.00816 -0.01981 0.02571 0.01327 83 2S -0.00256 0.00144 -0.00458 0.03391 0.03191 56 57 58 59 60 56 2PZ 0.82413 57 3S 0.04681 0.73076 58 3PX 0.00522 -0.05750 0.14725 59 3PY -0.02577 0.13345 -0.04396 0.27084 60 3PZ 0.58897 0.02831 0.00481 -0.02110 0.42627 61 4XX -0.00003 0.00207 0.00572 0.00244 -0.00020 62 4YY 0.00255 -0.01654 0.00179 -0.02578 0.00223 63 4ZZ -0.00948 -0.01131 -0.00094 0.00465 -0.00634 64 4XY -0.00050 0.00677 -0.01292 0.00626 -0.00034 65 4XZ 0.01247 0.00205 -0.00270 -0.00019 0.00831 66 4YZ -0.03213 -0.00209 0.00026 -0.00244 -0.02205 67 8 O 1S 0.00308 -0.01181 0.01123 -0.00492 0.00315 68 2S -0.00749 0.02415 -0.02293 0.01282 -0.00690 69 2PX 0.01442 -0.07820 -0.00220 0.01067 0.01657 70 2PY -0.00504 -0.06333 -0.00366 0.10628 -0.00229 71 2PZ 0.04998 -0.02935 0.02280 0.01034 0.05011 72 3S -0.02932 0.07639 -0.06049 0.03295 -0.02549 73 3PX 0.02280 -0.06052 0.00208 0.00715 0.02013 74 3PY -0.01035 -0.03291 -0.00708 0.08039 -0.00726 75 3PZ 0.05010 -0.02552 0.02013 0.00725 0.05103 76 4XX -0.00162 -0.00084 0.00235 0.00267 -0.00133 77 4YY -0.00073 -0.00540 0.00024 -0.00018 -0.00031 78 4ZZ 0.00200 0.00139 0.00134 -0.00075 0.00172 79 4XY 0.00136 -0.00418 -0.00029 0.00303 0.00117 80 4XZ -0.00120 0.00082 0.00026 0.00033 -0.00126 81 4YZ 0.00150 -0.00041 0.00112 -0.00087 0.00079 82 9 H 1S 0.08129 -0.03849 0.01965 0.00927 0.07448 83 2S 0.18460 -0.00770 0.02237 0.02027 0.15048 61 62 63 64 65 61 4XX 0.00097 62 4YY -0.00038 0.00295 63 4ZZ 0.00008 -0.00030 0.00070 64 4XY -0.00030 -0.00034 0.00022 0.00164 65 4XZ -0.00014 0.00005 -0.00016 0.00024 0.00061 66 4YZ -0.00008 0.00025 0.00034 -0.00005 -0.00050 67 8 O 1S 0.00021 0.00039 -0.00033 -0.00116 -0.00018 68 2S -0.00029 -0.00120 0.00113 0.00273 0.00020 69 2PX 0.00458 -0.00056 0.00235 0.00039 0.00032 70 2PY -0.00463 0.00239 0.00073 0.00393 -0.00067 71 2PZ -0.00162 -0.00072 0.00200 -0.00136 -0.00120 72 3S -0.00084 -0.00540 0.00139 0.00417 0.00082 73 3PX 0.00235 0.00023 0.00134 0.00029 0.00026 74 3PY -0.00266 0.00017 0.00075 0.00303 -0.00033 75 3PZ -0.00133 -0.00031 0.00172 -0.00117 -0.00126 76 4XX 0.00037 -0.00040 0.00013 -0.00001 -0.00007 77 4YY -0.00040 0.00088 -0.00014 0.00016 -0.00005 78 4ZZ 0.00013 -0.00014 0.00003 -0.00003 0.00000 79 4XY 0.00001 -0.00016 0.00003 -0.00037 0.00001 80 4XZ -0.00007 -0.00005 0.00000 -0.00001 0.00031 81 4YZ 0.00003 -0.00005 0.00000 -0.00010 -0.00005 82 9 H 1S 0.00163 -0.00024 0.00131 0.00089 0.00494 83 2S 0.00079 -0.00245 0.00064 -0.00090 0.00462 66 67 68 69 70 66 4YZ 0.00148 67 8 O 1S -0.00003 2.07553 68 2S 0.00004 -0.17846 0.50669 69 2PX -0.00102 0.01326 -0.02541 0.53917 70 2PY -0.00133 0.03971 -0.07607 0.04170 0.66466 71 2PZ -0.00150 -0.00785 0.01374 0.00410 0.02829 72 3S 0.00041 -0.24225 0.58774 -0.07495 -0.20848 73 3PX -0.00112 0.01154 -0.02259 0.27921 0.05408 74 3PY -0.00087 0.02601 -0.05075 0.04622 0.42283 75 3PZ -0.00079 -0.00533 0.00975 0.00287 0.02632 76 4XX -0.00003 -0.01783 0.00299 0.01161 -0.00485 77 4YY 0.00005 -0.01287 -0.00769 -0.00066 0.04119 78 4ZZ 0.00000 -0.01142 -0.01060 -0.00159 -0.00707 79 4XY -0.00010 0.00205 -0.00455 0.02467 0.00840 80 4XZ 0.00005 -0.00032 0.00055 -0.00516 0.00014 81 4YZ -0.00020 0.00016 -0.00041 -0.00006 -0.00455 82 9 H 1S 0.00111 0.00816 -0.01982 0.02570 -0.01328 83 2S -0.00340 0.00144 -0.00458 0.03390 -0.03193 71 72 73 74 75 71 2PZ 0.82413 72 3S 0.04684 0.73075 73 3PX 0.00525 -0.05759 0.14731 74 3PY 0.02578 -0.13342 0.04405 0.27078 75 3PZ 0.58898 0.02834 0.00484 0.02111 0.42628 76 4XX -0.00003 0.00207 0.00573 -0.00244 -0.00020 77 4YY 0.00255 -0.01653 0.00180 0.02577 0.00223 78 4ZZ -0.00948 -0.01131 -0.00094 -0.00464 -0.00634 79 4XY 0.00050 -0.00679 0.01292 0.00628 0.00035 80 4XZ 0.01249 0.00206 -0.00270 0.00019 0.00832 81 4YZ 0.03212 0.00209 -0.00026 -0.00244 0.02205 82 9 H 1S 0.08129 -0.03849 0.01965 -0.00927 0.07448 83 2S 0.18459 -0.00769 0.02237 -0.02029 0.15048 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00038 0.00295 78 4ZZ 0.00008 -0.00030 0.00070 79 4XY 0.00030 0.00034 -0.00022 0.00164 80 4XZ -0.00014 0.00005 -0.00016 -0.00024 0.00061 81 4YZ 0.00008 -0.00025 -0.00034 -0.00006 0.00050 82 9 H 1S 0.00163 -0.00024 0.00131 -0.00089 0.00494 83 2S 0.00079 -0.00245 0.00064 0.00090 0.00463 81 82 83 81 4YZ 0.00148 82 9 H 1S -0.00112 0.22357 83 2S 0.00340 0.18663 0.20434 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34358 3 2PX 0.00000 0.00000 0.38759 4 2PY 0.00000 0.00000 0.00000 0.29289 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46473 6 3S -0.02759 0.21065 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07931 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08916 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00030 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00010 21 3S 0.00009 -0.00155 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00403 -0.00280 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00049 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00196 0.03448 0.05319 0.00000 0.04945 47 2S -0.00124 0.01859 0.02806 0.00000 0.03111 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00017 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 53 2S -0.00001 0.00017 0.00443 0.00801 0.00023 54 2PX -0.00009 0.00485 0.00359 0.01927 0.00046 55 2PY -0.00021 0.01227 0.02061 0.02312 0.00115 56 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 57 3S 0.00082 -0.01383 0.00617 0.00756 0.00028 58 3PX -0.00064 0.00641 -0.00098 0.01984 0.00053 59 3PY -0.00293 0.02877 0.02789 0.01969 0.00172 60 3PZ -0.00006 0.00073 0.00043 0.00141 -0.00479 61 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 62 4YY -0.00016 0.00277 0.00350 0.00192 0.00021 63 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 64 4XY -0.00012 0.00149 0.00009 0.00104 0.00008 65 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 66 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 67 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 68 2S -0.00001 0.00017 0.00442 0.00802 0.00023 69 2PX -0.00009 0.00484 0.00357 0.01925 0.00046 70 2PY -0.00021 0.01229 0.02060 0.02318 0.00116 71 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 72 3S 0.00082 -0.01384 0.00616 0.00758 0.00028 73 3PX -0.00064 0.00639 -0.00099 0.01981 0.00053 74 3PY -0.00294 0.02879 0.02786 0.01975 0.00172 75 3PZ -0.00006 0.00073 0.00043 0.00141 -0.00479 76 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 77 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 78 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 79 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 80 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 81 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 82 9 H 1S -0.00182 0.03187 0.01048 0.00000 0.08873 83 2S -0.00085 0.01296 0.00500 0.00000 0.05663 6 7 8 9 10 6 3S 0.22949 7 3PX 0.00000 0.05581 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06717 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00319 -0.00003 0.00053 19 2PY -0.00116 -0.00115 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00122 -0.00280 -0.00207 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00023 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00371 -0.00318 -0.00003 0.00053 34 2PY -0.00115 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00281 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00071 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00013 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00003 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.03980 0.03048 0.00000 0.01897 0.00194 47 2S 0.02222 0.02515 0.00000 0.01470 0.00265 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00114 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 53 2S -0.01612 -0.00176 0.00060 0.00005 -0.00016 54 2PX 0.00294 -0.00125 0.00878 0.00011 -0.00038 55 2PY 0.00984 0.00765 0.00078 0.00042 0.00130 56 2PZ 0.00015 -0.00001 0.00066 0.00836 0.00009 57 3S -0.05945 -0.00508 -0.00334 -0.00001 -0.00168 58 3PX 0.00184 -0.00384 0.01161 0.00005 -0.00102 59 3PY 0.02170 0.01189 -0.00006 0.00072 0.00262 60 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 61 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 62 4YY 0.00283 0.00157 0.00030 0.00009 0.00022 63 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 64 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 65 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 66 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 67 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 68 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 69 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 70 2PY 0.00985 0.00765 0.00079 0.00042 0.00129 71 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 72 3S -0.05946 -0.00507 -0.00335 -0.00001 -0.00168 73 3PX 0.00182 -0.00384 0.01161 0.00005 -0.00102 74 3PY 0.02171 0.01188 -0.00006 0.00072 0.00261 75 3PZ 0.00013 -0.00024 0.00114 0.02066 0.00021 76 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 77 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 78 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 79 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 80 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 81 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 82 9 H 1S 0.04370 0.00519 0.00000 0.03711 -0.00097 83 2S 0.02818 0.00236 0.00000 0.02413 -0.00238 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00135 0.00046 0.00000 0.00545 0.00000 47 2S -0.00206 -0.00078 0.00000 0.00135 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 53 2S 0.00197 -0.00018 0.00188 0.00006 0.00014 54 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 55 2PY -0.00048 -0.00028 0.00439 0.00019 0.00029 56 2PZ 0.00028 0.00010 0.00021 0.00100 0.00129 57 3S 0.00609 -0.00141 0.00142 0.00006 0.00016 58 3PX 0.00382 -0.00113 -0.00001 0.00000 0.00011 59 3PY -0.00077 -0.00140 0.00183 0.00011 0.00013 60 3PZ 0.00052 -0.00017 0.00014 0.00203 0.00239 61 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 62 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 63 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 64 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 65 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 66 4YZ 0.00001 0.00001 0.00004 0.00008 0.00011 67 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 68 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 69 2PX 0.00279 -0.00023 0.00067 0.00003 0.00019 70 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 71 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 72 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 73 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 74 3PY -0.00076 -0.00140 0.00183 0.00011 0.00013 75 3PZ 0.00052 -0.00017 0.00014 0.00202 0.00240 76 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 77 4YY -0.00005 -0.00007 0.00030 0.00003 0.00002 78 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 79 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 80 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 81 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 82 9 H 1S -0.00150 0.00653 0.00000 0.00265 0.00000 83 2S -0.00364 0.00689 0.00000 0.00089 0.00000 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33412 18 2PX 0.00000 0.00000 0.34506 19 2PY 0.00000 0.00000 0.00000 0.43265 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39379 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04873 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 25 4XX -0.00142 -0.00044 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00105 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01192 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00377 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S -0.00234 0.03784 0.05125 0.04716 0.00013 49 2S -0.00171 0.02053 0.02788 0.02796 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 54 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 55 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 56 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 57 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 58 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 59 3PY 0.00014 -0.00371 -0.00200 -0.00312 -0.00003 60 3PZ 0.00000 0.00003 -0.00009 0.00003 -0.00390 61 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 62 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 64 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 68 2S -0.00002 0.00081 0.01312 0.00198 0.00016 69 2PX -0.00036 0.01713 0.05162 0.01116 0.00059 70 2PY -0.00005 0.00255 0.00964 -0.00072 0.00020 71 2PZ 0.00000 0.00024 0.00087 0.00011 0.00252 72 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 73 3PX -0.00367 0.03264 0.04217 0.01282 0.00041 74 3PY -0.00085 0.00750 0.01436 -0.00433 0.00045 75 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 76 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 77 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 78 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 79 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 80 4XZ -0.00001 0.00009 0.00020 0.00004 0.00155 81 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 21 22 23 24 25 21 3S 0.22593 22 3PX 0.00000 0.03685 23 3PY 0.00000 0.00000 0.03360 24 3PZ 0.00000 0.00000 0.00000 0.17724 25 4XX -0.00183 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00167 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01421 0.00000 -0.00105 33 2PX 0.00000 0.00832 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01414 0.00000 0.00481 0.00000 -0.00238 37 3PX 0.00000 0.00337 0.00000 0.00000 0.00000 38 3PY 0.00481 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08403 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 46 4 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 48 5 H 1S 0.04956 0.02322 0.01570 0.00005 0.00066 49 2S 0.03789 0.01630 0.01414 0.00009 0.00083 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 53 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 54 2PX -0.00027 0.00059 -0.00093 -0.00001 0.00000 55 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 56 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 57 3S 0.01207 -0.00286 0.00976 0.00003 -0.00013 58 3PX -0.00120 0.00068 -0.00290 -0.00007 -0.00003 59 3PY -0.01691 0.00670 -0.00844 -0.00007 -0.00014 60 3PZ -0.00005 -0.00039 -0.00012 -0.01853 0.00001 61 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 62 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 63 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 64 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 67 8 O 1S 0.00112 0.00061 -0.00038 -0.00001 -0.00013 68 2S -0.01787 -0.00902 0.00422 0.00001 0.00284 69 2PX 0.00901 0.00679 0.00297 0.00003 0.00379 70 2PY 0.00245 -0.00127 0.00449 0.00008 0.00269 71 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 72 3S -0.05035 -0.01783 0.00485 0.00095 0.00305 73 3PX 0.01685 0.00435 0.00370 -0.00022 0.00372 74 3PY 0.00712 -0.00214 0.01161 0.00027 0.00332 75 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 76 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 77 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 78 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 79 4XY 0.00038 0.00012 0.00018 0.00000 0.00013 80 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 81 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 82 9 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 83 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00376 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00046 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 55 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00017 0.00002 0.00003 0.00000 0.00001 58 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 59 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 60 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 68 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 69 2PX -0.00073 -0.00047 0.00275 0.00021 0.00005 70 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 71 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 72 3S -0.00034 -0.00043 0.00202 0.00008 0.00002 73 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 74 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 75 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 76 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 77 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 78 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 79 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 80 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 81 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33412 33 2PX 0.00000 0.00000 0.34512 34 2PY 0.00000 0.00000 0.00000 0.43258 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39380 36 3S -0.02643 0.20018 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00025 0.00063 0.00001 0.00003 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05133 0.04708 0.00013 51 2S -0.00171 0.02053 0.02792 0.02791 0.00011 52 7 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 53 2S -0.00002 0.00081 0.01311 0.00199 0.00016 54 2PX -0.00036 0.01712 0.05155 0.01119 0.00058 55 2PY -0.00005 0.00256 0.00967 -0.00072 0.00021 56 2PZ 0.00000 0.00024 0.00086 0.00011 0.00252 57 3S 0.00001 -0.00481 0.01650 -0.00329 0.00086 58 3PX -0.00366 0.03261 0.04211 0.01286 0.00040 59 3PY -0.00086 0.00752 0.01440 -0.00433 0.00045 60 3PZ -0.00006 0.00065 0.00117 0.00011 0.00035 61 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 62 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 63 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 64 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 65 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 66 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 69 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 70 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 71 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 72 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 73 3PX 0.00004 -0.00074 0.00019 -0.00311 -0.00002 74 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 75 3PZ 0.00000 0.00003 -0.00009 0.00003 -0.00390 76 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 77 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 78 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 36 37 38 39 40 36 3S 0.22594 37 3PX 0.00000 0.03685 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17724 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00017 0.00031 -0.00005 0.00003 0.00000 47 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00093 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02324 0.01567 0.00005 0.00067 51 2S 0.03789 0.01632 0.01412 0.00009 0.00084 52 7 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 53 2S -0.01787 -0.00903 0.00423 0.00001 0.00283 54 2PX 0.00900 0.00678 0.00298 0.00003 0.00378 55 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 56 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 57 3S -0.05035 -0.01784 0.00485 0.00095 0.00304 58 3PX 0.01683 0.00434 0.00372 -0.00022 0.00371 59 3PY 0.00714 -0.00213 0.01159 0.00027 0.00333 60 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 61 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 62 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 63 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 64 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 65 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 66 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 67 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 68 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 69 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 70 2PY -0.00438 0.00252 -0.00362 -0.00005 0.00000 71 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 72 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 73 3PX -0.00121 0.00069 -0.00291 -0.00007 -0.00003 74 3PY -0.01690 0.00669 -0.00842 -0.00007 -0.00014 75 3PZ -0.00005 -0.00039 -0.00012 -0.01853 0.00001 76 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 77 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 78 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 79 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 82 9 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 83 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 53 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 54 2PX -0.00073 -0.00046 0.00276 0.00021 0.00005 55 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 56 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 57 3S -0.00034 -0.00043 0.00202 0.00008 0.00002 58 3PX -0.00210 -0.00195 0.00090 0.00008 0.00003 59 3PY -0.00061 -0.00035 0.00109 0.00005 0.00000 60 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 61 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 62 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 63 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 64 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 70 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00017 0.00002 0.00003 0.00000 0.00001 73 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 74 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 75 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00001 0.00000 0.00001 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 0.00002 -0.00001 -0.00010 0.00002 46 47 48 49 50 46 4 H 1S 0.22295 47 2S 0.11010 0.15028 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00019 0.09843 0.11909 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00019 0.00002 0.00089 0.09843 52 7 O 1S 0.00000 0.00007 0.00000 0.00000 0.00000 53 2S -0.00005 -0.00105 0.00000 0.00003 -0.00005 54 2PX -0.00011 -0.00200 0.00000 0.00011 -0.00014 55 2PY -0.00004 -0.00111 0.00000 0.00015 -0.00001 56 2PZ -0.00006 -0.00176 0.00000 0.00000 0.00000 57 3S -0.00200 -0.00490 0.00001 0.00003 -0.00257 58 3PX -0.00198 -0.00509 0.00003 0.00093 -0.00231 59 3PY -0.00049 -0.00318 0.00003 0.00135 -0.00017 60 3PZ -0.00158 -0.00751 0.00000 -0.00001 -0.00007 61 4XX 0.00009 0.00058 0.00000 -0.00001 0.00011 62 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 64 4XY 0.00003 -0.00002 0.00000 0.00000 0.00002 65 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 66 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00007 0.00000 0.00017 0.00000 68 2S -0.00005 -0.00105 -0.00005 -0.00253 0.00000 69 2PX -0.00011 -0.00199 -0.00014 -0.00349 0.00000 70 2PY -0.00004 -0.00111 -0.00001 -0.00018 0.00000 71 2PZ -0.00006 -0.00176 0.00000 -0.00007 0.00000 72 3S -0.00200 -0.00490 -0.00257 -0.01412 0.00001 73 3PX -0.00198 -0.00508 -0.00231 -0.00925 0.00003 74 3PY -0.00049 -0.00319 -0.00017 -0.00052 0.00003 75 3PZ -0.00158 -0.00752 -0.00007 -0.00033 0.00000 76 4XX 0.00009 0.00058 0.00011 0.00036 0.00000 77 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 78 4ZZ 0.00000 0.00003 0.00000 0.00012 0.00000 79 4XY 0.00003 -0.00002 0.00002 0.00007 0.00000 80 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 81 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 82 9 H 1S -0.00069 -0.01114 0.00000 0.00000 0.00000 83 2S -0.01207 -0.04313 0.00000 -0.00005 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 O 1S 0.00017 2.07554 53 2S -0.00253 -0.04170 0.50670 54 2PX -0.00349 0.00000 0.00000 0.53910 55 2PY -0.00018 0.00000 0.00000 0.00000 0.66471 56 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 57 3S -0.01412 -0.04052 0.44883 0.00000 0.00000 58 3PX -0.00926 0.00000 0.00000 0.13999 0.00000 59 3PY -0.00052 0.00000 0.00000 0.00000 0.21210 60 3PZ -0.00033 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00036 -0.00060 0.00164 0.00000 0.00000 62 4YY 0.00015 -0.00043 -0.00421 0.00000 0.00000 63 4ZZ 0.00012 -0.00038 -0.00580 0.00000 0.00000 64 4XY 0.00007 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00003 0.00000 0.00000 0.00000 -0.00001 69 2PX 0.00011 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00015 0.00000 -0.00001 0.00000 -0.00009 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00003 -0.00001 0.00034 0.00000 -0.00119 73 3PX 0.00093 0.00000 0.00000 -0.00002 0.00000 74 3PY 0.00135 0.00003 -0.00064 0.00000 -0.00630 75 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00000 0.00000 0.00001 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 -0.00004 -0.00006 -0.00003 83 2S -0.00005 0.00001 -0.00033 -0.00116 -0.00103 56 57 58 59 60 56 2PZ 0.82413 57 3S 0.00000 0.73076 58 3PX 0.00000 0.00000 0.14725 59 3PY 0.00000 0.00000 0.00000 0.27084 60 3PZ 0.29538 0.00000 0.00000 0.00000 0.42627 61 4XX 0.00000 0.00145 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00791 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 68 2S 0.00000 0.00034 0.00000 -0.00064 0.00000 69 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2PY 0.00000 -0.00118 0.00000 -0.00630 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00041 72 3S 0.00000 0.00594 0.00000 -0.00579 0.00000 73 3PX 0.00000 0.00000 0.00016 0.00000 0.00000 74 3PY 0.00000 -0.00578 0.00000 -0.02568 0.00000 75 3PZ 0.00041 0.00000 0.00000 0.00000 0.00397 76 4XX 0.00000 -0.00001 0.00000 -0.00014 0.00000 77 4YY 0.00000 -0.00030 0.00000 0.00003 0.00000 78 4ZZ 0.00000 0.00002 0.00000 0.00004 0.00000 79 4XY 0.00000 0.00000 -0.00001 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 0.00002 82 9 H 1S -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00633 -0.00155 -0.00404 -0.00345 -0.02718 61 62 63 64 65 61 4XX 0.00097 62 4YY -0.00013 0.00295 63 4ZZ 0.00003 -0.00010 0.00070 64 4XY 0.00000 0.00000 0.00000 0.00164 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00001 -0.00030 0.00002 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3PY -0.00014 0.00003 0.00004 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00003 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 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 66 67 68 69 70 66 4YZ 0.00148 67 8 O 1S 0.00000 2.07553 68 2S 0.00000 -0.04170 0.50669 69 2PX 0.00000 0.00000 0.00000 0.53917 70 2PY 0.00000 0.00000 0.00000 0.00000 0.66466 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04052 0.44882 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.14003 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.21206 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00060 0.00164 0.00000 0.00000 77 4YY 0.00000 -0.00043 -0.00420 0.00000 0.00000 78 4ZZ 0.00000 -0.00038 -0.00580 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 0.00001 0.00000 -0.00004 -0.00006 -0.00003 83 2S -0.00013 0.00001 -0.00033 -0.00116 -0.00103 71 72 73 74 75 71 2PZ 0.82413 72 3S 0.00000 0.73075 73 3PX 0.00000 0.00000 0.14731 74 3PY 0.00000 0.00000 0.00000 0.27078 75 3PZ 0.29538 0.00000 0.00000 0.00000 0.42628 76 4XX 0.00000 0.00144 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01156 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00791 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 -0.00020 -0.00156 -0.00137 -0.00061 -0.00519 83 2S -0.00634 -0.00155 -0.00404 -0.00345 -0.02719 76 77 78 79 80 76 4XX 0.00097 77 4YY -0.00013 0.00295 78 4ZZ 0.00003 -0.00010 0.00070 79 4XY 0.00000 0.00000 0.00000 0.00164 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00001 0.00006 83 2S 0.00008 -0.00024 0.00006 -0.00003 0.00018 81 82 83 81 4YZ 0.00148 82 9 H 1S 0.00001 0.22357 83 2S -0.00013 0.12286 0.20434 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67253 4 2PY 0.53049 5 2PZ 0.78002 6 3S 0.45828 7 3PX 0.18290 8 3PY 0.09875 9 3PZ 0.29805 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02009 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62548 19 2PY 0.77085 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11660 23 3PY 0.16232 24 3PZ 0.43845 25 4XX 0.01376 26 4YY 0.00875 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62558 34 2PY 0.77074 35 2PZ 0.64301 36 3S 0.44911 37 3PX 0.11664 38 3PY 0.16227 39 3PZ 0.43846 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53975 47 2S 0.30150 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30800 52 7 O 1S 1.99238 53 2S 0.90235 54 2PX 0.81758 55 2PY 0.96238 56 2PZ 1.13058 57 3S 1.00048 58 3PX 0.40386 59 3PY 0.56009 60 3PZ 0.68732 61 4XX 0.01030 62 4YY -0.00009 63 4ZZ -0.01418 64 4XY 0.01076 65 4XZ 0.00485 66 4YZ 0.00407 67 8 O 1S 1.99238 68 2S 0.90235 69 2PX 0.81767 70 2PY 0.96233 71 2PZ 1.13058 72 3S 1.00045 73 3PX 0.40393 74 3PY 0.55999 75 3PZ 0.68731 76 4XX 0.01030 77 4YY -0.00008 78 4ZZ -0.01418 79 4XY 0.01075 80 4XZ 0.00485 81 4YZ 0.00407 82 9 H 1S 0.53980 83 2S 0.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655128 -0.060700 -0.060696 0.370644 0.006379 0.006378 2 C -0.060700 4.824587 0.629377 0.004578 0.372554 -0.041801 3 C -0.060696 0.629377 4.824595 0.004576 -0.041803 0.372553 4 H 0.370644 0.004578 0.004576 0.593421 -0.000198 -0.000197 5 H 0.006379 0.372554 -0.041803 -0.000198 0.529490 0.000924 6 H 0.006378 -0.041801 0.372553 -0.000197 0.000924 0.529474 7 O 0.264412 -0.046094 0.249802 -0.032268 0.002674 -0.034814 8 O 0.264407 0.249827 -0.046097 -0.032279 -0.034820 0.002674 9 H 0.352117 0.007486 0.007487 -0.067032 -0.000051 -0.000051 7 8 9 1 C 0.264412 0.264407 0.352117 2 C -0.046094 0.249827 0.007486 3 C 0.249802 -0.046097 0.007487 4 H -0.032268 -0.032279 -0.067032 5 H 0.002674 -0.034820 -0.000051 6 H -0.034814 0.002674 -0.000051 7 O 8.165792 -0.042682 -0.054100 8 O -0.042682 8.165780 -0.054115 9 H -0.054100 -0.054115 0.673633 Mulliken charges: 1 1 C 0.201931 2 C 0.060187 3 C 0.060206 4 H 0.158755 5 H 0.164850 6 H 0.164860 7 O -0.472723 8 O -0.472694 9 H 0.134627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495313 2 C 0.225037 3 C 0.225067 7 O -0.472723 8 O -0.472694 APT charges: 1 1 C 0.770029 2 C 0.237599 3 C 0.237558 4 H -0.046160 5 H 0.082450 6 H 0.082465 7 O -0.633384 8 O -0.633406 9 H -0.097151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626718 2 C 0.320048 3 C 0.320023 7 O -0.633384 8 O -0.633406 Electronic spatial extent (au): = 296.4378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5944 Y= -0.0004 Z= -0.3872 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8556 ZZ= -29.5568 XY= -0.0023 XZ= -0.0999 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7720 YY= -3.0354 ZZ= -1.7366 XY= -0.0023 XZ= -0.0999 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0997 YYY= -0.0072 ZZZ= 0.8342 XYY= 6.3064 XXY= 0.0053 XXZ= 0.3969 XZZ= -3.2725 YZZ= 0.0009 YYZ= -0.3635 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6643 YYYY= -155.0433 ZZZZ= -35.1722 XXXY= 0.0085 XXXZ= -3.0380 YYYX= -0.0072 YYYZ= 0.0003 ZZZX= 0.1110 ZZZY= 0.0000 XXYY= -46.7641 XXZZ= -36.6557 YYZZ= -32.2961 XXYZ= 0.0011 YYXZ= -0.0871 ZZXY= 0.0011 N-N= 1.776618764351D+02 E-N=-9.803293732964D+02 KE= 2.647882188304D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026896 2 O -19.176763 29.027136 3 O -10.292842 15.888549 4 O -10.235167 15.873854 5 O -10.234266 15.887496 6 O -1.109314 2.289693 7 O -1.013653 2.786230 8 O -0.769473 1.767321 9 O -0.650074 1.926299 10 O -0.613115 1.765214 11 O -0.539374 1.341826 12 O -0.505164 1.277393 13 O -0.452066 1.630985 14 O -0.441430 1.749970 15 O -0.388710 2.034547 16 O -0.367134 2.412059 17 O -0.352472 1.370626 18 O -0.337710 2.362199 19 O -0.195922 1.975817 20 V 0.037960 1.654358 21 V 0.115605 1.811333 22 V 0.119239 1.062750 23 V 0.130580 1.302806 24 V 0.141141 1.852241 25 V 0.166522 1.457305 26 V 0.166764 1.208838 27 V 0.194686 2.514163 28 V 0.324181 1.770195 29 V 0.391475 2.409860 30 V 0.482868 1.804239 31 V 0.518156 2.099031 32 V 0.533200 2.401026 33 V 0.545186 2.660753 34 V 0.580456 1.856061 35 V 0.604327 2.568246 36 V 0.622945 2.167924 37 V 0.668662 2.012172 38 V 0.729477 2.130034 39 V 0.809660 2.682917 40 V 0.827843 2.796758 41 V 0.832477 2.633744 42 V 0.868425 2.432679 43 V 0.898907 2.691850 44 V 0.960086 3.301925 45 V 1.007012 2.498451 46 V 1.034348 2.497978 47 V 1.057495 3.079744 48 V 1.059653 2.787100 49 V 1.153596 2.738057 50 V 1.213427 2.662388 51 V 1.287144 3.091224 52 V 1.393916 2.491824 53 V 1.441321 2.704928 54 V 1.454288 2.736735 55 V 1.518218 2.852384 56 V 1.571300 2.712072 57 V 1.685416 2.815921 58 V 1.716392 2.747124 59 V 1.861248 3.319274 60 V 1.911293 3.618841 61 V 1.937124 3.620854 62 V 1.979353 3.839981 63 V 1.993169 3.554170 64 V 2.063960 3.604983 65 V 2.142456 3.557329 66 V 2.187370 3.889255 67 V 2.242649 3.531723 68 V 2.267433 3.591103 69 V 2.377950 3.637062 70 V 2.420469 3.728302 71 V 2.522687 3.775907 72 V 2.551313 4.350570 73 V 2.689514 4.423423 74 V 2.715800 4.283993 75 V 2.728547 4.876670 76 V 2.868611 4.608994 77 V 2.904541 4.699996 78 V 3.102635 4.777145 79 V 3.911349 10.626475 80 V 4.029235 11.035347 81 V 4.145970 10.298919 82 V 4.293928 10.139407 83 V 4.337306 10.004298 Total kinetic energy from orbitals= 2.647882188304D+02 Exact polarizability: 40.132 0.000 37.496 0.077 0.001 22.090 Approx polarizability: 51.838 0.008 68.280 -0.487 0.002 30.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0012 -0.0003 3.8063 6.2670 7.4960 Low frequencies --- 152.4892 509.6926 715.4509 Diagonal vibrational polarizability: 4.9494980 3.8902370 16.5954199 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.4887 509.6926 715.4509 Red. masses -- 2.6207 4.5514 1.4422 Frc consts -- 0.0359 0.6966 0.4349 IR Inten -- 11.2980 0.1344 44.2955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 4 5 6 A A A Frequencies -- 724.6983 780.2301 885.4663 Red. masses -- 3.6551 1.2719 8.1883 Frc consts -- 1.1310 0.4562 3.7826 IR Inten -- 12.9767 0.2012 15.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 5 1 0.13 0.22 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.21 0.34 -0.16 7 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 8 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.17 0.00 9 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 943.8742 1008.9239 1023.7707 Red. masses -- 3.4696 4.6282 5.4006 Frc consts -- 1.8212 2.7758 3.3350 IR Inten -- 90.9084 15.8730 15.8847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 5 1 0.32 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 10 11 12 A A A Frequencies -- 1121.0550 1167.1891 1205.5223 Red. masses -- 1.7688 1.5612 2.3238 Frc consts -- 1.3097 1.2531 1.9897 IR Inten -- 34.1445 14.4293 171.2057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 13 14 15 A A A Frequencies -- 1220.5891 1315.5502 1466.7398 Red. masses -- 1.0786 1.2805 1.3629 Frc consts -- 0.9468 1.3057 1.7275 IR Inten -- 0.7400 2.4696 8.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 16 17 18 A A A Frequencies -- 1567.4541 1702.6608 2973.6434 Red. masses -- 1.1056 5.8158 1.0725 Frc consts -- 1.6004 9.9337 5.5875 IR Inten -- 7.2782 29.6548 125.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.45 0.00 0.54 0.07 0.00 0.03 -0.11 0.00 0.13 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 1 0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 -0.92 19 20 21 A A A Frequencies -- 3115.1469 3300.8669 3326.2293 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2758 6.9879 7.2551 IR Inten -- 50.3237 1.4519 1.6066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60561 210.82489 397.25973 X 0.00097 0.99999 0.00425 Y 1.00000 -0.00097 0.00000 Z -0.00001 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41083 0.21803 Rotational constants (GHZ): 8.95184 8.56038 4.54298 Zero-point vibrational energy 180799.1 (Joules/Mol) 43.21201 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.40 733.33 1029.37 1042.68 1122.58 (Kelvin) 1273.99 1358.02 1451.61 1472.98 1612.95 1679.32 1734.48 1756.15 1892.78 2110.31 2255.21 2449.75 4278.40 4482.00 4749.21 4785.70 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041834 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.242 67.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.742 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572570D-19 -19.242171 -44.306737 Total V=0 0.270655D+13 12.432416 28.626696 Vib (Bot) 0.512375D-31 -31.290412 -72.048837 Vib (Bot) 1 0.132877D+01 0.123449 0.284253 Vib (Bot) 2 0.319671D+00 -0.495297 -1.140463 Vib (V=0) 0.242201D+01 0.384175 0.884596 Vib (V=0) 1 0.191973D+01 0.283240 0.652183 Vib (V=0) 2 0.109346D+01 0.038801 0.089343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465153D+05 4.667596 10.747537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019427 -0.000005657 0.000025187 2 6 -0.000019806 -0.000011404 -0.000004810 3 6 0.000001958 0.000027340 0.000001404 4 1 0.000006214 -0.000012257 -0.000011796 5 1 -0.000002709 0.000003569 0.000000734 6 1 0.000006416 -0.000006112 -0.000000410 7 8 0.000037550 0.000027260 -0.000001048 8 8 0.000009689 -0.000002818 -0.000012408 9 1 -0.000019885 -0.000019922 0.000003146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037550 RMS 0.000014885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047527 RMS 0.000012179 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. ITU= 0 Eigenvalues --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09253 0.10351 0.10679 0.11507 0.12082 Eigenvalues --- 0.20761 0.26506 0.26673 0.29226 0.32170 Eigenvalues --- 0.34977 0.37904 0.38483 0.38966 0.42467 Eigenvalues --- 0.58837 Angle between quadratic step and forces= 66.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015787 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 0.00000 0.00000 -0.00002 -0.00002 2.06620 R2 2.69864 -0.00005 0.00000 -0.00014 -0.00014 2.69849 R3 2.69852 0.00000 0.00000 -0.00002 -0.00002 2.69849 R4 2.08619 -0.00002 0.00000 -0.00004 -0.00004 2.08616 R5 2.51356 -0.00001 0.00000 -0.00001 -0.00001 2.51355 R6 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R7 2.62555 0.00001 0.00000 0.00005 0.00005 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 A1 1.91594 -0.00001 0.00000 0.00000 0.00000 1.91594 A2 1.91578 0.00002 0.00000 0.00016 0.00016 1.91594 A3 1.93583 0.00000 0.00000 0.00000 0.00000 1.93583 A4 1.87470 0.00001 0.00000 0.00002 0.00002 1.87472 A5 1.91037 -0.00003 0.00000 -0.00018 -0.00018 1.91019 A6 1.91020 0.00000 0.00000 -0.00001 -0.00001 1.91019 A7 2.31353 0.00001 0.00000 0.00005 0.00005 2.31358 A8 1.92811 -0.00001 0.00000 -0.00005 -0.00005 1.92806 A9 2.04062 0.00001 0.00000 0.00000 0.00000 2.04062 A10 2.31351 0.00001 0.00000 0.00008 0.00008 2.31358 A11 1.92806 0.00001 0.00000 0.00000 0.00000 1.92806 A12 2.04071 -0.00001 0.00000 -0.00008 -0.00008 2.04062 A13 1.81623 0.00000 0.00000 -0.00002 -0.00002 1.81621 A14 1.81624 0.00000 0.00000 -0.00003 -0.00003 1.81621 D1 2.39918 0.00002 0.00000 0.00044 0.00044 2.39962 D2 0.31700 -0.00001 0.00000 0.00023 0.00023 0.31723 D3 -1.75540 0.00000 0.00000 0.00033 0.00033 -1.75507 D4 -2.39933 0.00000 0.00000 -0.00029 -0.00029 -2.39962 D5 -0.31704 0.00001 0.00000 -0.00019 -0.00019 -0.31723 D6 1.75546 -0.00002 0.00000 -0.00040 -0.00040 1.75507 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09287 0.00000 0.00000 0.00006 0.00006 -3.09281 D9 3.09280 0.00000 0.00000 0.00001 0.00001 3.09281 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 0.19832 -0.00001 0.00000 0.00006 0.00006 0.19838 D12 -2.98358 -0.00001 0.00000 0.00007 0.00007 -2.98351 D13 -0.19819 0.00000 0.00000 -0.00019 -0.00019 -0.19838 D14 2.98364 0.00000 0.00000 -0.00014 -0.00014 2.98351 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.345635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4281 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.104 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,7) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.7753 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7661 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.9147 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.4124 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.4461 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5555 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4727 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5541 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.4695 -DE/DX = 0.0 ! ! A12 A(6,3,7) 116.9238 -DE/DX = 0.0 ! ! A13 A(1,7,3) 104.0623 -DE/DX = 0.0 ! ! A14 A(1,8,2) 104.0627 -DE/DX = 0.0 ! ! D1 D(4,1,7,3) 137.4631 -DE/DX = 0.0 ! ! D2 D(8,1,7,3) 18.1625 -DE/DX = 0.0 ! ! D3 D(9,1,7,3) -100.5768 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -137.4713 -DE/DX = 0.0 ! ! D5 D(7,1,8,2) -18.1649 -DE/DX = 0.0 ! ! D6 D(9,1,8,2) 100.5807 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,2,3,7) -177.2086 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2044 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) -0.0044 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.363 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9465 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) -11.3556 -DE/DX = 0.0 ! ! D14 D(6,3,7,1) 170.9501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-BILLYXPS|Freq|RB3LYP|6-31G(d)|C3H4O2|WFBFM|18-De c-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.0371805652,-0.0993309997,0.5936 89495|C,-1.0449639242,0.5893981688,0.2414905945|C,-0.9956465518,-0.703 5016169,-0.0670491774|H,1.6254015264,-0.2918886499,1.4950387543|H,-1.8 256045718,1.3290647971,0.1613431052|H,-1.7222248376,-1.3816434378,-0.4 855552251|O,0.2358619666,-1.2408116432,0.2866708569|O,0.1504324386,0.9 967096598,0.8207164245|H,1.6936022486,0.1304833116,-0.263654088||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.961e-009|RMSF=1.4 88e-005|ZeroPoint=0.0688627|Thermal=0.0731131|Dipole=-0.1849041,0.0419 086,-0.2048362|DipoleDeriv=1.1126055,0.0294916,-0.030978,0.0457617,0.5 430635,-0.0298732,-0.0991643,-0.0324754,0.6544181,0.4635219,0.2582209, 0.2894073,0.2439079,0.2008866,0.176518,0.2775775,0.2469327,0.0483877,0 .5083859,-0.3470772,0.1533792,-0.3301915,0.2903838,-0.0239016,0.154410 2,-0.0946622,-0.0860959,-0.0721943,0.0110582,-0.0654871,0.0189064,0.03 99649,0.0341491,-0.0984677,0.0329224,-0.1062506,0.0265943,0.0381911,-0 .0401985,0.0496346,0.0696191,-0.0112743,-0.0402279,-0.0117972,0.151135 8,0.0317756,-0.0187677,-0.053013,-0.0289379,0.073719,-0.0305704,-0.058 245,-0.0302662,0.1419018,-0.9652997,0.3376369,-0.0831781,-0.1150797,-0 .6684839,-0.0398973,-0.1999881,0.1084927,-0.2663692,-0.9523769,-0.2878 157,-0.2284001,0.1663432,-0.565785,-0.1214833,-0.1174626,-0.2701592,-0 .382055,-0.1530125,-0.0209382,0.0584684,-0.0503447,0.0166319,0.0463328 ,0.1815679,0.0510124,-0.1550726|Polar=38.8981998,-1.0038776,36.6579594 ,4.4369323,3.3512424,24.1626598|PG=C01 [X(C3H4O2)]|NImag=0||0.62242498 ,-0.00076132,0.36509903,0.04677879,-0.06633357,0.63470220,-0.05118093, 0.05661874,-0.00886143,0.57131190,0.02809333,0.00155050,0.00850078,-0. 19669008,0.89276248,-0.00772381,0.02945350,0.00532677,0.11947051,0.144 50937,0.16766563,-0.04502190,-0.05066456,-0.03384077,-0.06512770,0.036 44229,0.01073636,0.54900442,-0.02607626,0.01237711,-0.00512327,-0.0021 3718,-0.52274967,-0.12458872,0.09551511,0.87702870,-0.01845404,-0.0254 4255,-0.01164465,0.00073842,-0.10395744,-0.07092223,0.18607535,0.22223 212,0.20564667,-0.11782566,0.02227204,-0.10415438,-0.00087186,0.002935 55,-0.00084451,-0.00086391,-0.00191300,-0.00187990,0.13800825,0.024514 42,-0.06005407,0.04409024,-0.00274696,-0.00585425,0.00015665,0.0018637 6,-0.00500216,-0.00281453,-0.02631451,0.06758389,-0.11356055,0.0437378 5,-0.25196272,0.00206800,-0.00096086,0.00005413,0.00319187,-0.00139184 ,-0.00080647,0.12299511,-0.04211881,0.25475325,-0.00248292,-0.00427964 ,-0.00437903,-0.20686839,0.15665587,-0.02446559,0.00579215,-0.00225044 ,0.00212906,-0.00062221,0.00096519,0.00038282,0.22236192,-0.00352591,- 0.00278757,-0.00230022,0.16315962,-0.21100772,0.00672367,0.01893528,-0 .00379779,0.00650862,-0.00018344,0.00052279,0.00021116,-0.16769544,0.2 0761818,-0.00250587,-0.00055673,-0.00009312,-0.02224575,0.00387344,-0. 03120250,0.00787487,-0.00082227,0.00154374,-0.00074427,0.00082694,0.00 022692,0.02806880,-0.00880730,0.02575000,-0.00316694,0.00582968,-0.002 07300,0.00711849,0.00159573,0.00360383,-0.18464111,-0.12853329,-0.0887 9483,-0.00056430,-0.00112978,-0.00011065,-0.00039955,-0.00053703,0.000 33150,0.19905753,0.00428196,-0.00266014,0.00055918,-0.01977435,-0.0017 7619,-0.00761417,-0.13528584,-0.18915159,-0.08588957,0.00039274,0.0008 3490,0.00011989,0.00033175,-0.00051129,0.00032107,0.13820717,0.1833180 0,-0.00062186,-0.00105783,0.00046223,-0.00136552,-0.00025131,-0.001804 84,-0.08995887,-0.08300220,-0.07527793,-0.00055121,-0.00055587,-0.0001 4252,0.00054235,0.00022912,-0.00152465,0.09715488,0.08801038,0.0733419 1,-0.13538105,-0.03988610,-0.00356824,-0.06448784,0.04123218,-0.027176 11,-0.20178667,0.09236373,-0.03664939,-0.01353954,-0.02633298,-0.00736 130,0.00387652,0.00230887,-0.00246591,-0.02079265,0.01226151,-0.002277 06,0.40691522,-0.02534751,-0.13788891,-0.00128441,0.03838345,-0.041404 35,0.00145260,0.05247855,-0.13028336,0.00618367,-0.00576756,0.00290358 ,-0.00496270,-0.00173624,-0.00248457,-0.00443204,-0.01777724,0.0131587 9,-0.00283183,-0.03399894,0.36426018,-0.00895596,0.00309565,-0.0742240 8,-0.02383784,0.00076908,0.00409392,-0.04957622,0.01732248,-0.04134516 ,-0.01599964,-0.02351083,0.00345271,-0.00212834,-0.00282892,0.00676535 ,-0.00899458,0.00680652,-0.00274763,0.07920190,0.00917297,0.08749031,- 0.14033526,0.03658423,0.01565966,-0.19242670,-0.07155268,-0.07371791,- 0.05949202,-0.02625803,-0.04229114,-0.01620582,0.02596569,0.00486592,- 0.02120166,-0.01228870,-0.00863254,0.00379846,-0.00037823,-0.00324918, 0.04065134,0.01553599,0.01736156,0.40455957,0.02596538,-0.11965192,-0. 02245502,-0.03032211,-0.10962204,-0.04305339,-0.02520647,-0.03482798,- 0.02283042,0.01182806,-0.00567615,-0.00048766,0.01738297,0.01206170,0. 00978938,0.00305179,-0.00337032,-0.00096222,-0.01465168,-0.05193008,-0 .02105366,-0.00082895,0.31480303,0.00462301,-0.02746636,-0.08760478,-0 .06642825,-0.05441116,-0.07140151,-0.03809256,-0.02185275,-0.00747466, -0.01343689,0.01703631,0.01468553,-0.00036380,0.00020795,-0.00124744,- 0.00100681,-0.00246570,0.00772926,0.00952438,-0.00435079,0.00039348,0. 08275155,0.11214833,0.13946551,-0.12703032,-0.02571307,0.09443841,0.00 253303,0.00128781,0.00011724,0.00213674,-0.00071065,-0.00087355,0.0124 8505,0.00321519,-0.01247123,-0.00045587,-0.00017325,0.00031917,-0.0004 0995,-0.00003670,0.00032646,-0.01545533,-0.02177049,0.01292911,-0.0193 4793,0.01278101,0.02242937,0.14554458,-0.02714408,-0.05598402,0.044346 29,-0.00649113,-0.00189877,-0.00703951,0.00592189,-0.00359325,0.006010 10,-0.00324987,0.00474147,0.00585297,0.00062599,0.00038628,-0.00019249 ,-0.00070702,0.00015785,0.00042177,-0.03329659,-0.01633128,0.01022671, 0.03322067,-0.00178624,-0.01884583,0.03112015,0.07430796,0.10042029,0. 04457004,-0.21496184,0.00046185,0.00192811,-0.00180937,0.00358998,-0.0 0277355,0.00028068,0.01461570,0.00688989,-0.02026084,0.00021372,0.0000 5592,-0.00021830,-0.00011035,0.00015239,-0.00003582,-0.00922828,0.0010 5254,0.01612110,0.00725208,-0.01109533,0.00545461,-0.11721498,-0.04078 001,0.21542978||0.00001943,0.00000566,-0.00002519,0.00001981,0.0000114 0,0.00000481,-0.00000196,-0.00002734,-0.00000140,-0.00000621,0.0000122 6,0.00001180,0.00000271,-0.00000357,-0.00000073,-0.00000642,0.00000611 ,0.00000041,-0.00003755,-0.00002726,0.00000105,-0.00000969,0.00000282, 0.00001241,0.00001989,0.00001992,-0.00000315|||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 03:11:48 2017.