Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7524. 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 25-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Mol ecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 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=101,11=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=1,40=1/1,7; 99/9=1/99; ----------------------- Optimisation of ethanal ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.85079 -1.17497 2.26167 H -3.38779 -2.12747 2.1091 H -3.35903 -0.66355 3.06261 H -4.88249 -1.31531 2.50825 C -3.74008 -0.33817 0.9736 H -4.53698 0.31784 0.69165 O -2.57725 -0.70812 0.22805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.73 estimate D2E/DX2 ! ! A9 A(6,5,7) 128.8177 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 144.3887 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -28.5572 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -95.6113 estimate D2E/DX2 ! ! D4 D(3,1,5,7) 91.4428 estimate D2E/DX2 ! ! D5 D(4,1,5,6) 24.3887 estimate D2E/DX2 ! ! D6 D(4,1,5,7) -148.5572 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850795 -1.174969 2.261670 2 1 0 -3.387788 -2.127465 2.109103 3 1 0 -3.359026 -0.663548 3.062615 4 1 0 -4.882495 -1.315306 2.508249 5 6 0 -3.740080 -0.338173 0.973604 6 1 0 -4.536978 0.317841 0.691648 7 8 0 -2.577247 -0.708121 0.228045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.272510 3.051120 2.823504 2.467101 1.070000 7 O 2.444484 2.491965 2.940739 3.298813 1.430000 6 7 6 H 0.000000 7 O 2.260104 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.162612 -0.210056 -0.002789 2 1 0 -1.021246 -1.138815 -0.514964 3 1 0 -1.483741 -0.400958 0.999873 4 1 0 -1.905577 0.368173 -0.511272 5 6 0 0.165427 0.569201 0.023108 6 1 0 0.161269 1.636224 -0.056540 7 8 0 1.279051 -0.327437 -0.004876 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3320313 9.9372371 8.4651481 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 66.0031123521 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 7.35D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 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=3221787. 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) = -153.778084062 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15396 -10.30253 -10.19815 -0.94593 -0.75514 Alpha occ. eigenvalues -- -0.61279 -0.46328 -0.44277 -0.41559 -0.38340 Alpha occ. eigenvalues -- -0.31387 -0.25119 Alpha virt. eigenvalues -- -0.07542 0.10681 0.11846 0.14321 0.17026 Alpha virt. eigenvalues -- 0.19518 0.24481 0.50228 0.52689 0.54992 Alpha virt. eigenvalues -- 0.55920 0.58979 0.69233 0.74040 0.84349 Alpha virt. eigenvalues -- 0.85263 0.86843 0.92191 0.93507 0.97614 Alpha virt. eigenvalues -- 1.05718 1.20108 1.27595 1.37430 1.41073 Alpha virt. eigenvalues -- 1.57825 1.74695 1.75958 1.77835 1.87027 Alpha virt. eigenvalues -- 1.88008 1.94272 2.02773 2.07377 2.08616 Alpha virt. eigenvalues -- 2.19325 2.22711 2.32182 2.47073 2.52429 Alpha virt. eigenvalues -- 2.53819 2.60172 2.71868 2.81718 2.87617 Alpha virt. eigenvalues -- 2.95716 3.24319 3.35963 3.45117 3.48626 Alpha virt. eigenvalues -- 3.65480 4.18507 4.50772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15396 -10.30253 -10.19815 -0.94593 -0.75514 1 1 C 1S 0.00001 0.00087 0.99288 -0.02994 -0.17659 2 2S 0.00010 -0.00010 0.05023 0.05597 0.34153 3 2PX 0.00005 -0.00020 -0.00004 0.03256 0.02175 4 2PY 0.00001 -0.00013 0.00009 0.00933 0.03061 5 2PZ 0.00003 0.00002 0.00009 0.00042 0.00291 6 3S 0.00003 0.00307 -0.01721 0.03627 0.28942 7 3PX -0.00006 0.00149 -0.00097 0.00847 -0.00265 8 3PY -0.00032 0.00118 -0.00060 -0.00546 0.01040 9 3PZ -0.00025 -0.00026 -0.00005 -0.00153 0.00012 10 4XX -0.00003 -0.00042 -0.00921 0.00526 -0.00604 11 4YY 0.00001 -0.00025 -0.00911 -0.00138 -0.00651 12 4ZZ 0.00005 -0.00019 -0.00899 -0.00217 -0.00872 13 4XY -0.00001 -0.00011 -0.00014 0.00308 0.00442 14 4XZ 0.00000 0.00000 -0.00001 0.00012 0.00022 15 4YZ 0.00001 -0.00001 -0.00003 0.00015 -0.00031 16 2 H 1S 0.00003 -0.00009 -0.00010 0.01630 0.10901 17 2S -0.00038 0.00024 0.00274 0.00018 0.02448 18 3PX 0.00002 0.00001 0.00006 0.00102 -0.00183 19 3PY -0.00003 0.00006 -0.00010 0.00182 0.00968 20 3PZ -0.00002 0.00006 -0.00007 0.00084 0.00516 21 3 H 1S 0.00001 -0.00013 -0.00017 0.01295 0.11808 22 2S 0.00015 0.00056 0.00279 0.00345 0.02919 23 3PX 0.00003 0.00006 -0.00002 0.00079 0.00389 24 3PY 0.00002 0.00002 -0.00002 0.00054 0.00250 25 3PZ 0.00001 -0.00008 0.00020 -0.00143 -0.01054 26 4 H 1S 0.00001 -0.00013 -0.00015 0.01181 0.12044 27 2S -0.00010 0.00004 0.00274 0.00108 0.02927 28 3PX -0.00002 0.00006 -0.00010 0.00081 0.00874 29 3PY 0.00001 -0.00003 0.00013 -0.00061 -0.00567 30 3PZ 0.00001 0.00004 -0.00009 0.00074 0.00551 31 5 C 1S 0.00000 0.99297 -0.00110 -0.09924 -0.08686 32 2S 0.00025 0.04732 -0.00023 0.19820 0.18019 33 2PX 0.00026 0.00005 0.00006 0.08484 -0.15142 34 2PY -0.00026 0.00017 0.00009 -0.08178 0.01044 35 2PZ 0.00000 -0.00002 0.00001 -0.00320 -0.00283 36 3S -0.00136 -0.01067 0.00427 0.09873 0.13969 37 3PX -0.00106 0.00167 -0.00198 -0.00925 -0.03468 38 3PY 0.00103 -0.00002 -0.00105 0.01593 0.00522 39 3PZ 0.00005 0.00020 -0.00006 -0.00024 -0.00043 40 4XX 0.00012 -0.00894 -0.00036 0.00674 0.00125 41 4YY 0.00010 -0.00856 -0.00022 -0.00061 -0.00255 42 4ZZ 0.00006 -0.00922 -0.00017 -0.01261 -0.00798 43 4XY -0.00008 -0.00021 -0.00016 -0.01578 0.01447 44 4XZ -0.00001 -0.00002 -0.00001 -0.00046 0.00049 45 4YZ -0.00001 -0.00004 0.00000 0.00039 -0.00044 46 6 H 1S 0.00000 -0.00056 -0.00013 0.03456 0.06913 47 2S -0.00031 0.00221 0.00006 -0.00684 0.01895 48 3PX 0.00007 -0.00008 0.00008 0.00236 -0.00234 49 3PY 0.00002 0.00025 -0.00003 -0.00533 -0.00582 50 3PZ -0.00001 -0.00004 0.00001 0.00016 0.00042 51 7 O 1S 0.99296 -0.00007 -0.00004 -0.19857 0.07252 52 2S 0.02589 -0.00003 -0.00019 0.44300 -0.16471 53 2PX -0.00054 0.00005 0.00007 -0.09019 -0.01915 54 2PY 0.00050 -0.00004 -0.00003 0.07035 -0.00463 55 2PZ 0.00002 0.00000 -0.00002 0.00208 -0.00061 56 3S 0.01017 0.00081 0.00047 0.44640 -0.19154 57 3PX -0.00047 0.00028 -0.00013 -0.04762 -0.00597 58 3PY 0.00029 -0.00029 0.00011 0.03489 -0.00162 59 3PZ 0.00000 -0.00005 0.00006 0.00103 -0.00038 60 4XX -0.00759 -0.00042 -0.00004 0.00333 0.00519 61 4YY -0.00761 -0.00027 -0.00011 -0.00177 0.00210 62 4ZZ -0.00761 0.00010 -0.00023 -0.00519 0.00061 63 4XY 0.00003 0.00035 0.00002 -0.01286 -0.00044 64 4XZ 0.00000 0.00003 -0.00001 -0.00032 0.00006 65 4YZ 0.00000 -0.00002 0.00000 0.00041 -0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -0.61279 -0.46328 -0.44277 -0.41559 -0.38340 1 1 C 1S 0.08483 -0.01013 0.00138 0.00149 0.00419 2 2S -0.16790 0.01635 -0.00317 -0.00254 -0.01068 3 2PX 0.09941 -0.31299 -0.03516 0.07970 -0.21977 4 2PY 0.10371 0.10652 0.00443 0.40256 0.12177 5 2PZ -0.00254 -0.03826 0.42642 0.00638 -0.01189 6 3S -0.18499 0.01336 -0.00566 0.00661 -0.00601 7 3PX 0.02289 -0.12231 -0.01759 0.05073 -0.10328 8 3PY 0.02501 0.05324 0.00985 0.18062 0.04456 9 3PZ -0.00108 -0.00862 0.18527 0.01261 -0.01042 10 4XX 0.01004 -0.00624 -0.00438 0.01315 0.00749 11 4YY 0.00615 0.00128 -0.01116 -0.00772 -0.00779 12 4ZZ -0.00090 0.00300 0.01563 -0.00681 0.00245 13 4XY 0.00976 -0.01026 0.00693 0.00439 -0.00997 14 4XZ 0.00091 0.00456 -0.00580 0.00732 0.00535 15 4YZ -0.00076 -0.00850 -0.00355 -0.01054 -0.00851 16 2 H 1S -0.10415 -0.05777 -0.13252 -0.22261 -0.09823 17 2S -0.04904 -0.03086 -0.09559 -0.16931 -0.10654 18 3PX 0.00237 -0.00582 0.00030 0.00421 -0.00324 19 3PY -0.00590 -0.00080 -0.00668 -0.00312 -0.00191 20 3PZ -0.00413 -0.00197 0.00446 -0.00566 -0.00289 21 3 H 1S -0.09384 0.03460 0.25973 -0.06345 0.01837 22 2S -0.04296 0.02316 0.20523 -0.05570 0.01734 23 3PX -0.00068 -0.00559 0.00446 0.00020 -0.00417 24 3PY 0.00029 0.00229 0.00344 0.00728 0.00294 25 3PZ 0.00719 -0.00310 -0.00547 0.00349 -0.00115 26 4 H 1S -0.07439 0.19007 -0.11328 0.10350 0.15581 27 2S -0.03097 0.15111 -0.09445 0.09538 0.14327 28 3PX -0.00251 0.00302 -0.00550 0.00535 0.00050 29 3PY 0.00535 -0.00338 0.00305 0.00485 -0.00197 30 3PZ -0.00308 0.00457 0.00505 0.00277 0.00375 31 5 C 1S -0.14393 0.04708 0.00014 -0.00217 -0.01693 32 2S 0.31252 -0.11219 -0.00188 0.00755 0.04355 33 2PX -0.01009 0.04884 0.01104 -0.26903 0.29457 34 2PY 0.21011 0.31531 0.03118 -0.17684 -0.15948 35 2PZ -0.01117 -0.02135 0.15925 0.01515 0.00906 36 3S 0.29193 -0.11981 0.00428 -0.00602 0.05317 37 3PX -0.02586 0.01963 0.00801 -0.10897 0.10518 38 3PY 0.06110 0.09712 0.00579 -0.04235 -0.04058 39 3PZ -0.00255 -0.01126 0.08643 0.00494 0.00461 40 4XX -0.01631 0.00069 0.00016 0.01068 0.01327 41 4YY 0.00218 0.00394 -0.00084 -0.01459 -0.01124 42 4ZZ -0.01223 0.00272 0.00033 0.00055 -0.00233 43 4XY -0.00050 -0.00347 -0.00008 0.00290 -0.01734 44 4XZ 0.00019 0.00115 -0.00839 0.00123 0.00036 45 4YZ -0.00169 -0.00123 -0.00737 -0.00011 0.00010 46 6 H 1S 0.23322 0.13298 0.01136 -0.12266 -0.09080 47 2S 0.11420 0.11954 0.01135 -0.11582 -0.09419 48 3PX -0.00048 -0.00030 0.00021 -0.00537 0.00604 49 3PY -0.01427 -0.00380 -0.00034 0.00308 0.00132 50 3PZ 0.00116 0.00029 0.00333 -0.00024 -0.00027 51 7 O 1S 0.05828 -0.05631 -0.00392 -0.02255 0.05410 52 2S -0.13340 0.11871 0.01024 0.04201 -0.09877 53 2PX -0.04032 0.24601 0.02658 0.01661 -0.28006 54 2PY 0.07698 -0.03937 0.00721 -0.14656 0.34083 55 2PZ -0.00046 -0.01270 0.09068 0.00948 0.02171 56 3S -0.17534 0.22842 0.00993 0.11505 -0.26225 57 3PX -0.02133 0.13081 0.01751 -0.00092 -0.15258 58 3PY 0.03970 -0.01252 0.00376 -0.07584 0.19731 59 3PZ 0.00014 -0.00606 0.05275 0.00694 0.01384 60 4XX 0.00406 -0.01992 -0.00164 0.00047 0.01488 61 4YY 0.00740 -0.00092 0.00128 -0.01234 0.01804 62 4ZZ -0.00064 -0.00162 0.00095 -0.00260 0.00457 63 4XY -0.00668 0.00491 0.00014 0.00327 -0.01458 64 4XZ -0.00003 0.00085 -0.00561 -0.00072 -0.00113 65 4YZ 0.00001 -0.00047 0.00338 0.00020 0.00084 11 12 13 14 15 O O V V V Eigenvalues -- -0.31387 -0.25119 -0.07542 0.10681 0.11846 1 1 C 1S -0.00065 -0.02942 0.00360 0.02965 -0.14895 2 2S -0.00068 0.05694 -0.00673 -0.02086 0.17811 3 2PX 0.00386 0.17059 -0.01537 0.21292 -0.08557 4 2PY -0.01618 0.03669 -0.00058 -0.00285 -0.04071 5 2PZ -0.13727 -0.01101 -0.04389 0.06162 0.07506 6 3S 0.01218 0.23427 -0.02794 -0.72710 2.51368 7 3PX 0.01366 0.09249 -0.03288 0.48901 -0.19282 8 3PY -0.02831 0.06386 0.04497 0.13588 -0.10638 9 3PZ -0.07294 -0.03391 0.02869 0.22399 0.28968 10 4XX 0.00048 -0.00254 0.00200 -0.00169 -0.01033 11 4YY 0.00580 0.00106 0.00490 0.00678 -0.01228 12 4ZZ -0.00659 -0.00250 -0.00593 0.00461 -0.02009 13 4XY -0.00324 0.00902 -0.00381 -0.01303 -0.00103 14 4XZ 0.01247 -0.00043 0.02178 0.00288 0.00111 15 4YZ 0.00664 0.00314 0.01501 -0.00127 0.00042 16 2 H 1S 0.06122 0.02152 0.05188 0.02646 -0.01577 17 2S 0.03616 -0.03618 0.17506 0.32809 -0.88384 18 3PX -0.00234 -0.00042 -0.00141 0.00662 -0.00129 19 3PY 0.00121 0.00092 0.00076 0.00003 0.00317 20 3PZ -0.00133 0.00004 -0.00073 0.00215 0.00459 21 3 H 1S -0.10657 -0.02080 -0.09550 -0.00518 -0.04102 22 2S -0.10621 -0.03830 -0.20074 0.17401 -1.44515 23 3PX 0.00019 0.00405 0.00343 0.00574 -0.00110 24 3PY -0.00030 0.00015 0.00182 -0.00078 -0.00056 25 3PZ 0.00158 0.00105 0.00102 0.00246 -0.00693 26 4 H 1S 0.04676 -0.05313 0.04778 0.02433 -0.00470 27 2S 0.06429 -0.12022 0.06002 0.84492 -0.90565 28 3PX 0.00126 0.00208 -0.00240 0.00264 0.00214 29 3PY -0.00161 0.00177 -0.00218 0.00767 -0.00329 30 3PZ -0.00169 -0.00169 -0.00105 -0.00149 0.00510 31 5 C 1S -0.00297 -0.00529 -0.00855 0.12103 0.06181 32 2S 0.00737 0.01484 0.01536 -0.23228 -0.03612 33 2PX -0.00034 -0.08663 0.00410 -0.04269 -0.00394 34 2PY 0.01650 -0.06979 0.01705 -0.19372 -0.02984 35 2PZ 0.30442 0.00503 0.51697 0.02330 0.00708 36 3S 0.00583 0.02672 0.06055 -1.56818 -0.99526 37 3PX -0.00258 0.05288 0.00301 -0.07205 0.14605 38 3PY 0.01604 0.05956 0.02270 -0.54189 -0.01909 39 3PZ 0.23352 0.00453 0.48107 0.02987 -0.02356 40 4XX -0.00060 0.02637 -0.00179 0.01419 0.01459 41 4YY 0.00107 -0.03076 -0.00108 0.01544 0.02135 42 4ZZ -0.00099 0.00083 -0.00043 -0.00312 -0.00570 43 4XY 0.00018 0.01401 -0.00005 -0.00721 0.00192 44 4XZ 0.01849 -0.00039 -0.01835 -0.00196 -0.00264 45 4YZ -0.00984 0.00089 0.01861 -0.00259 -0.00177 46 6 H 1S 0.00283 -0.10190 -0.01780 0.07994 0.08690 47 2S 0.00444 -0.18802 -0.03766 1.62337 0.60082 48 3PX -0.00011 -0.00164 0.00001 -0.00740 0.00087 49 3PY 0.00074 -0.00132 0.00115 0.00930 0.00543 50 3PZ 0.00680 -0.00008 0.01976 -0.00118 0.00066 51 7 O 1S -0.00070 0.00011 0.00079 -0.01934 -0.01884 52 2S -0.00153 -0.00115 -0.00471 0.03937 0.05201 53 2PX 0.02113 0.44017 -0.00416 -0.06430 -0.08835 54 2PY -0.01681 0.44792 -0.00455 0.17591 0.02939 55 2PZ 0.50709 -0.00634 -0.41594 -0.00615 -0.00310 56 3S 0.01305 -0.00678 0.00317 0.16404 0.14963 57 3PX 0.01052 0.31411 -0.00761 -0.06613 -0.12863 58 3PY -0.00892 0.31789 -0.00448 0.23008 0.07081 59 3PZ 0.34624 -0.00574 -0.38006 -0.00528 -0.00184 60 4XX -0.00181 -0.01532 -0.00083 -0.00321 0.00731 61 4YY -0.00126 0.01377 -0.00063 -0.00311 0.00081 62 4ZZ -0.00011 0.00032 -0.00092 -0.00626 -0.00228 63 4XY 0.00084 -0.00224 0.00014 0.00377 -0.00238 64 4XZ -0.01934 0.00051 0.00051 -0.00134 -0.00122 65 4YZ 0.01592 0.00022 0.00075 -0.00025 -0.00097 16 17 18 19 20 V V V V V Eigenvalues -- 0.14321 0.17026 0.19518 0.24481 0.50228 1 1 C 1S 0.02342 -0.03248 -0.04009 -0.05577 0.00167 2 2S -0.03344 0.03678 0.03126 0.04381 -0.09162 3 2PX -0.15610 -0.01808 0.05611 0.22606 -0.32509 4 2PY 0.20227 0.12566 0.30859 -0.02630 -0.54456 5 2PZ 0.04704 -0.37805 0.13902 -0.04158 -0.01017 6 3S -0.44217 0.51876 0.73368 0.94755 -0.14655 7 3PX -0.59418 0.00037 0.46832 1.50827 0.31353 8 3PY 0.67974 0.55568 1.26242 -0.07920 0.81635 9 3PZ 0.20807 -1.29653 0.44295 -0.06594 0.00991 10 4XX -0.01472 -0.00981 -0.00835 -0.03993 -0.04928 11 4YY 0.02340 -0.01239 -0.00650 0.01377 0.00102 12 4ZZ -0.00422 0.01173 0.00527 0.01103 0.00529 13 4XY 0.00797 -0.00059 -0.02333 -0.01961 -0.02519 14 4XZ -0.01022 -0.00512 -0.00192 -0.00114 -0.02281 15 4YZ 0.01603 -0.00015 0.00439 -0.00266 0.03116 16 2 H 1S 0.11834 -0.01966 0.05158 0.05408 0.28188 17 2S 1.33826 -0.47520 1.28698 -0.60027 0.11308 18 3PX -0.00488 0.00089 0.01110 0.00659 -0.01042 19 3PY -0.00389 0.00824 0.00131 0.00142 0.01809 20 3PZ -0.00310 -0.00798 -0.00251 0.00171 0.00599 21 3 H 1S -0.01661 0.08306 0.00743 0.06472 0.07062 22 2S -0.15912 1.56370 -0.39421 0.25877 0.00046 23 3PX -0.00678 -0.00048 0.00567 0.00893 0.00077 24 3PY 0.00640 0.00347 0.01081 0.00128 0.01698 25 3PZ 0.00007 0.00335 0.00037 0.00345 -0.00778 26 4 H 1S -0.10654 -0.04510 0.04264 0.05454 -0.12921 27 2S -0.91245 -1.41776 -0.40089 0.70951 -0.09976 28 3PX 0.00364 0.00596 0.00123 0.01459 0.00982 29 3PY 0.00501 -0.00447 0.00500 0.00956 0.01617 30 3PZ 0.00548 -0.00527 0.00612 -0.00492 0.00437 31 5 C 1S 0.03597 0.04520 0.02238 0.08111 -0.05161 32 2S -0.06246 -0.10512 -0.05369 -0.09918 0.09902 33 2PX -0.23129 0.05762 0.36485 0.11603 0.54589 34 2PY 0.12470 -0.04490 0.02780 0.47415 -0.23080 35 2PZ -0.03056 0.05372 -0.03407 0.00273 -0.06114 36 3S -0.23485 -0.66554 -0.59749 -1.10127 -0.24799 37 3PX -0.67860 0.33224 1.33852 0.11215 -0.77348 38 3PY 0.24069 -0.27843 -0.08159 1.69931 0.27411 39 3PZ -0.04708 0.32249 -0.08664 0.00857 0.05384 40 4XX 0.02184 0.00351 0.00645 0.00410 -0.07654 41 4YY -0.00498 -0.00342 -0.00904 0.01539 -0.07332 42 4ZZ -0.01213 0.00446 0.00635 -0.01450 0.05461 43 4XY -0.03376 -0.00062 0.01916 -0.00594 -0.02106 44 4XZ -0.00295 0.00978 -0.00543 0.00323 -0.00155 45 4YZ 0.00402 0.01433 0.00015 -0.00098 0.00734 46 6 H 1S 0.01096 0.01690 -0.04447 0.06407 -0.23812 47 2S -0.15586 0.65737 0.12605 -1.41709 0.04730 48 3PX -0.01845 0.00462 0.02138 -0.00196 -0.02585 49 3PY -0.00081 0.00270 -0.00247 -0.00294 -0.01373 50 3PZ 0.00122 0.00605 -0.00146 0.00258 -0.00194 51 7 O 1S -0.05438 0.00028 0.05095 -0.05726 0.00565 52 2S 0.09004 0.02996 -0.08761 0.06271 -0.09783 53 2PX -0.19178 -0.04763 0.06961 -0.19795 0.16892 54 2PY 0.19845 -0.01505 -0.14822 0.08332 -0.13726 55 2PZ 0.04955 -0.03285 0.03752 -0.01406 0.01491 56 3S 0.62077 -0.13991 -0.65447 0.89343 0.44719 57 3PX -0.32673 0.00258 0.21043 -0.53153 -0.04286 58 3PY 0.30643 -0.03678 -0.35002 0.19423 0.11251 59 3PZ 0.03732 -0.06806 0.01601 0.01003 -0.01220 60 4XX -0.01420 0.00547 0.00134 -0.01984 0.00871 61 4YY -0.01335 0.00717 0.01732 -0.01545 -0.00413 62 4ZZ -0.01793 0.01151 0.01379 -0.03021 -0.03715 63 4XY -0.00675 0.00200 0.01465 -0.00491 -0.06627 64 4XZ 0.00294 0.00310 0.00313 -0.00161 0.00244 65 4YZ 0.00153 0.00180 0.00069 0.00014 0.00003 21 22 23 24 25 V V V V V Eigenvalues -- 0.52689 0.54992 0.55920 0.58979 0.69233 1 1 C 1S -0.00152 0.01818 0.01194 0.00200 0.01423 2 2S 0.01525 -0.21631 -0.04256 -0.03986 -0.16150 3 2PX 0.08632 -0.62488 -0.56102 0.01092 -0.24011 4 2PY 0.06247 -0.34271 0.29691 -0.14444 0.31617 5 2PZ -0.41897 0.05555 -0.10216 -0.59298 -0.05271 6 3S 0.03545 0.47304 -0.35504 0.15517 1.25813 7 3PX -0.07558 0.95830 1.04467 -0.09096 1.62361 8 3PY -0.12265 0.58123 -0.90422 0.41205 -0.90411 9 3PZ 0.90146 -0.10876 0.24786 1.62818 0.17870 10 4XX 0.02735 -0.00705 0.01051 0.01084 -0.01193 11 4YY 0.03591 -0.00949 -0.02019 0.04184 0.07705 12 4ZZ -0.05445 -0.02002 0.00240 -0.05585 -0.02398 13 4XY -0.02817 0.01534 -0.04895 -0.01622 0.08699 14 4XZ 0.01254 0.00872 0.03591 0.00572 -0.00193 15 4YZ 0.00413 -0.01085 -0.05457 0.02114 -0.01307 16 2 H 1S 0.13746 0.00592 -0.21231 0.24166 0.07866 17 2S 0.11285 0.06380 -0.13297 0.31324 -0.56365 18 3PX -0.00332 -0.00214 0.01221 0.01268 -0.04734 19 3PY -0.00619 0.00560 -0.02119 0.01605 -0.06462 20 3PZ 0.02402 0.00830 0.00445 0.02894 0.00177 21 3 H 1S -0.35528 0.04551 0.02747 -0.32439 0.06182 22 2S -0.25672 0.10726 0.03174 -0.41035 0.02976 23 3PX 0.00812 0.00856 0.01158 -0.03463 -0.01417 24 3PY 0.00390 -0.00402 -0.02248 -0.01138 -0.03729 25 3PZ 0.02249 -0.01706 0.00365 0.02773 0.00910 26 4 H 1S 0.18414 0.10601 0.42008 0.08270 0.03352 27 2S 0.11950 0.12081 0.30348 0.13631 0.86871 28 3PX -0.00872 -0.01102 0.02945 0.00428 0.04415 29 3PY 0.00005 -0.02032 -0.01162 0.00826 0.00262 30 3PZ 0.02313 0.00343 0.00372 0.03184 -0.00214 31 5 C 1S 0.00402 -0.01581 -0.01065 -0.00640 0.00376 32 2S 0.08686 -0.37729 0.24598 -0.01014 0.24306 33 2PX 0.05670 -0.65785 0.27047 -0.15247 -0.26772 34 2PY -0.04651 0.14323 -0.03248 0.08557 -0.72516 35 2PZ -0.80518 -0.21248 0.15743 0.61018 0.05067 36 3S -0.14541 0.09447 -0.60640 -0.02540 -0.84757 37 3PX -0.08975 1.11188 -0.84289 0.40133 0.44008 38 3PY 0.12275 -0.14499 0.20023 -0.17776 3.13830 39 3PZ 0.66830 0.26477 -0.23641 -1.15418 -0.15717 40 4XX 0.00688 -0.06492 -0.06067 0.01058 0.02236 41 4YY 0.01817 -0.06346 0.05013 -0.01438 -0.03524 42 4ZZ -0.00744 0.02395 0.01729 0.00133 0.02000 43 4XY 0.01896 -0.09859 -0.00710 -0.01629 0.02484 44 4XZ -0.01565 -0.00447 0.00173 -0.01782 0.00875 45 4YZ 0.00455 0.00598 -0.02229 -0.03238 -0.00122 46 6 H 1S 0.04618 -0.16892 0.28876 -0.08530 -0.30187 47 2S -0.04608 0.05414 -0.13350 0.06755 -1.51322 48 3PX 0.00569 -0.02492 -0.00916 -0.00104 0.01629 49 3PY 0.00060 -0.02275 0.01047 -0.01095 0.04445 50 3PZ -0.00935 -0.00118 -0.00329 -0.01698 -0.00165 51 7 O 1S -0.00290 0.00917 -0.00174 0.00239 -0.02213 52 2S -0.03686 -0.09347 -0.11959 -0.05246 0.06395 53 2PX 0.05194 -0.14131 0.25278 -0.04434 0.01366 54 2PY -0.00242 0.14744 0.14561 0.01291 -0.26089 55 2PZ -0.06820 -0.00670 -0.01895 0.06703 -0.02479 56 3S 0.17544 -0.36619 0.58552 -0.11004 0.83508 57 3PX -0.06996 0.14541 -0.12423 0.04359 -0.52567 58 3PY 0.01534 -0.15345 0.13300 -0.06932 0.17838 59 3PZ -0.05964 -0.03637 0.05422 0.13171 0.05936 60 4XX -0.00325 -0.05523 0.01464 -0.03514 0.06587 61 4YY -0.00993 -0.06634 -0.04148 -0.02121 0.03328 62 4ZZ -0.02508 0.00976 -0.05403 -0.01020 -0.03091 63 4XY -0.00942 0.07729 -0.01924 0.01907 -0.03358 64 4XZ 0.01818 0.01158 -0.01241 -0.03206 -0.00626 65 4YZ -0.02728 -0.00743 0.00175 -0.00100 -0.00096 26 27 28 29 30 V V V V V Eigenvalues -- 0.74040 0.84349 0.85263 0.86843 0.92191 1 1 C 1S -0.04694 -0.00974 0.02402 -0.00100 0.04381 2 2S 0.07971 0.00821 -0.03284 -0.13846 -0.63528 3 2PX -0.04755 0.09446 -0.12514 0.30172 0.32221 4 2PY 0.39355 -0.20902 0.22974 -0.41559 0.05864 5 2PZ 0.00725 0.61336 0.35604 -0.18727 0.12503 6 3S -0.52289 -0.02640 -0.11250 0.42624 1.11862 7 3PX -0.42459 -0.20740 0.16355 -0.41940 -0.52798 8 3PY -1.54854 0.23055 -0.13797 0.59079 -0.34587 9 3PZ 0.06352 -1.04803 -0.69561 0.34931 -0.25625 10 4XX -0.11610 0.06315 -0.01080 0.05322 -0.07528 11 4YY 0.04683 0.05665 0.10788 -0.09399 0.06828 12 4ZZ -0.02487 -0.14433 -0.05378 0.03067 0.02894 13 4XY 0.01546 -0.10750 -0.01686 -0.02068 -0.06827 14 4XZ 0.01424 0.15283 0.03610 0.05698 0.06783 15 4YZ -0.01629 0.02808 0.08621 -0.19394 -0.06541 16 2 H 1S -0.20549 0.08098 0.48065 -0.64937 0.28907 17 2S -0.76310 -0.27805 -0.81676 1.15602 -0.62279 18 3PX -0.00515 0.00337 0.01802 0.00568 0.00908 19 3PY -0.01771 -0.02873 -0.06450 0.05638 -0.05868 20 3PZ 0.01830 0.03181 -0.02828 0.05920 -0.00167 21 3 H 1S -0.30525 -0.70594 -0.19680 0.18521 0.29487 22 2S -0.18348 1.40157 0.78446 -0.53169 -0.37145 23 3PX 0.03562 0.05340 0.01205 0.01650 0.02615 24 3PY -0.01725 0.01821 0.01860 -0.06615 -0.03799 25 3PZ -0.02595 -0.08506 -0.02702 0.02714 0.04954 26 4 H 1S -0.21921 0.45595 0.12279 0.49116 0.65974 27 2S 0.37443 -1.09344 -0.07810 -0.95342 -1.02869 28 3PX 0.06728 -0.05527 -0.02750 -0.03284 -0.03249 29 3PY -0.01144 0.04352 0.00571 0.01739 0.06375 30 3PZ 0.01518 -0.00533 0.01887 -0.06152 -0.06074 31 5 C 1S -0.02722 0.00408 -0.01872 -0.01791 -0.00784 32 2S -0.97071 -0.57693 0.84056 0.07942 0.17827 33 2PX 0.37408 0.01846 -0.10894 -0.04362 0.10883 34 2PY 0.25377 -0.26672 0.55516 0.16148 -0.01074 35 2PZ 0.00872 0.08268 -0.01531 -0.01625 -0.00321 36 3S 2.28107 1.20836 -1.88779 -0.39773 0.03416 37 3PX -1.23481 -0.07810 0.14551 -0.06483 -0.45472 38 3PY -0.05144 0.63989 -1.44887 0.14468 -0.08899 39 3PZ -0.09984 -0.06027 0.11392 0.03245 0.02531 40 4XX 0.00775 -0.09539 0.08207 -0.02302 0.06585 41 4YY -0.21543 0.05622 -0.12879 -0.09528 -0.02084 42 4ZZ 0.01461 -0.02804 0.08089 0.04959 0.01063 43 4XY -0.01323 0.02112 0.02340 0.05976 -0.09976 44 4XZ -0.00053 -0.06900 -0.02929 0.01442 -0.01363 45 4YZ -0.00191 -0.04606 -0.01592 0.04483 0.00056 46 6 H 1S -0.58723 0.26409 -0.47539 -0.45487 -0.22709 47 2S 0.05835 -0.98886 1.93884 0.39668 0.33597 48 3PX -0.00850 0.00352 0.01855 -0.00394 -0.03482 49 3PY -0.03394 0.05667 -0.10216 -0.04395 -0.01136 50 3PZ -0.00563 -0.01414 -0.00467 0.02377 0.00418 51 7 O 1S -0.00468 -0.00309 0.00438 -0.01100 -0.00487 52 2S -0.17534 0.14222 0.36890 0.29151 -0.45533 53 2PX -0.07242 0.05816 0.14701 0.22486 -0.47021 54 2PY 0.00389 -0.08025 -0.18265 -0.16296 0.09766 55 2PZ -0.04500 0.12594 -0.05225 0.17174 0.03546 56 3S 0.34718 -0.18828 -0.76045 -0.24562 0.89455 57 3PX 0.10571 -0.11725 -0.10738 -0.44020 0.58073 58 3PY 0.07082 0.03509 0.30440 0.26506 -0.12287 59 3PZ 0.06232 -0.09738 0.04228 -0.17098 -0.03966 60 4XX -0.11303 0.05460 0.09937 0.07041 -0.14451 61 4YY -0.03330 0.01903 0.14465 0.12232 -0.15233 62 4ZZ -0.03020 0.05425 0.12142 0.07980 -0.16241 63 4XY 0.01459 0.00215 -0.01629 -0.00331 -0.03153 64 4XZ -0.00339 0.00891 0.00135 0.01223 0.00204 65 4YZ -0.00819 -0.00493 -0.00672 0.00567 -0.00381 31 32 33 34 35 V V V V V Eigenvalues -- 0.93507 0.97614 1.05718 1.20108 1.27595 1 1 C 1S 0.02365 -0.00834 -0.01459 -0.11799 -0.05218 2 2S -1.00190 0.05659 -0.46710 -1.69374 -0.76378 3 2PX 0.16231 0.06981 0.14327 -0.06499 -0.06433 4 2PY 0.22786 -0.22209 -0.01388 -0.05676 -0.05588 5 2PZ -0.13057 0.06019 0.12955 0.08387 -0.09091 6 3S 1.81399 -0.00654 2.02637 5.52350 2.33120 7 3PX -0.78914 -0.06740 0.19732 0.86828 0.30386 8 3PY -0.44203 0.54220 0.13018 0.37927 0.30137 9 3PZ 0.32370 0.01613 -0.33195 -0.26237 0.17045 10 4XX -0.08226 0.02444 0.02011 -0.00567 -0.12278 11 4YY -0.05628 0.00169 0.04628 -0.02281 -0.19782 12 4ZZ 0.07717 -0.03417 -0.08345 -0.20090 0.21862 13 4XY -0.09651 -0.00403 0.00147 0.01298 0.14413 14 4XZ -0.05961 0.03033 -0.04029 -0.07501 0.37201 15 4YZ 0.05134 -0.07861 0.00711 -0.03414 0.18592 16 2 H 1S 0.41589 -0.20142 0.07908 -0.39532 -0.22786 17 2S -0.86554 0.60202 -0.58165 -0.83322 -0.13037 18 3PX 0.03977 -0.01355 0.01529 0.00705 -0.12252 19 3PY -0.03444 0.01201 -0.01627 -0.01321 0.04723 20 3PZ -0.05774 0.03009 0.01218 0.02709 -0.10445 21 3 H 1S 0.42309 -0.11453 -0.07158 -0.43628 -0.12650 22 2S -1.25351 0.19111 0.03690 -0.41176 -0.43923 23 3PX -0.01727 -0.00630 -0.04831 -0.05390 0.14738 24 3PY 0.03381 -0.02188 -0.00517 -0.02583 0.07233 25 3PZ 0.07730 -0.02155 -0.01168 -0.02863 0.06755 26 4 H 1S 0.10311 0.11906 -0.00697 -0.40355 -0.20470 27 2S -0.53115 -0.44013 -0.44114 -0.75682 -0.24963 28 3PX -0.01761 -0.00275 -0.02021 0.00888 -0.00913 29 3PY 0.03163 0.02327 0.03115 0.03186 -0.12471 30 3PZ -0.00410 -0.01056 0.00062 0.01685 -0.11470 31 5 C 1S -0.02938 0.00448 0.01192 0.04674 0.01682 32 2S -0.82543 0.09981 0.15779 0.66902 0.19546 33 2PX -0.01405 -0.00689 -0.05883 0.01193 0.05584 34 2PY 0.00225 -0.02417 -0.13691 0.09300 -0.01325 35 2PZ 0.00977 0.07724 0.01838 0.00218 -0.01026 36 3S 1.70675 -0.31794 -0.56081 -3.56418 -0.67191 37 3PX -0.13555 0.11047 0.72156 0.59117 0.74381 38 3PY -0.34273 0.12965 1.25531 1.12380 0.02532 39 3PZ -0.10671 -0.39302 -0.00513 0.10979 -0.05677 40 4XX -0.17675 0.01459 0.09585 -0.00086 0.04673 41 4YY -0.01246 0.00073 -0.06109 0.10730 -0.01413 42 4ZZ 0.03264 -0.00285 -0.01119 -0.11985 0.00389 43 4XY 0.01341 0.00260 -0.00115 0.02702 -0.03009 44 4XZ 0.00834 0.03706 0.01974 0.05410 -0.29579 45 4YZ -0.01620 -0.05930 0.04987 0.08644 -0.26941 46 6 H 1S 0.22179 -0.02370 -0.22742 0.07418 0.00581 47 2S -0.41366 -0.03078 -0.49017 -0.01582 0.08696 48 3PX -0.00292 -0.00662 0.02987 0.00280 0.06446 49 3PY 0.02291 -0.00500 -0.00868 -0.01570 -0.01566 50 3PZ -0.01636 -0.05362 0.02513 0.06536 -0.12703 51 7 O 1S 0.01018 -0.00305 -0.00660 -0.03764 0.02526 52 2S 0.31087 -0.01464 -0.07292 -0.60485 0.42275 53 2PX 0.30902 -0.04748 0.41457 0.05300 -0.12036 54 2PY -0.15746 -0.02509 0.73493 -0.23102 0.13692 55 2PZ -0.15847 -0.90092 -0.02570 0.03742 0.00700 56 3S -0.87427 0.09537 0.34359 1.88399 -1.03834 57 3PX -0.23751 0.00452 -0.73306 -0.52129 0.31696 58 3PY 0.17838 0.02201 -1.06545 0.56218 -0.35818 59 3PZ 0.17945 1.10855 0.03918 -0.05469 0.01369 60 4XX 0.11815 -0.01079 -0.09692 -0.09094 0.16326 61 4YY 0.05888 0.00400 0.06932 -0.17095 0.17036 62 4ZZ 0.15953 -0.01594 -0.06091 -0.28350 0.05258 63 4XY 0.04115 -0.00601 -0.03579 0.08560 -0.03632 64 4XZ -0.00655 0.01129 0.01185 0.00484 -0.01875 65 4YZ -0.00879 -0.00540 0.00437 0.01471 -0.08025 36 37 38 39 40 V V V V V Eigenvalues -- 1.37430 1.41073 1.57825 1.74695 1.75958 1 1 C 1S 0.03769 0.01344 0.00303 0.00857 0.00340 2 2S 0.45680 0.20996 0.06936 0.31022 0.08744 3 2PX 0.12243 0.01068 -0.00362 0.10793 0.03074 4 2PY -0.01482 0.04142 0.08447 0.03057 0.01873 5 2PZ 0.05148 -0.01734 0.02809 0.04046 -0.02535 6 3S -1.09519 -0.55566 0.07220 -0.48286 -0.11978 7 3PX -0.13781 0.09037 0.52100 0.01073 0.01012 8 3PY -0.05651 -0.28605 -0.69054 -0.09913 -0.05144 9 3PZ -0.28842 0.05902 -0.08282 -0.23442 0.42559 10 4XX -0.05107 0.07802 0.46578 0.06626 -0.02740 11 4YY 0.06177 -0.10662 -0.45109 0.00035 -0.10922 12 4ZZ 0.07017 0.05099 -0.01469 -0.08155 0.13388 13 4XY 0.12854 -0.02413 -0.25220 -0.02730 0.08370 14 4XZ 0.20575 0.04932 -0.09557 0.00433 0.22617 15 4YZ 0.03920 0.16084 0.28995 -0.02127 0.12741 16 2 H 1S 0.14773 0.00830 -0.06041 0.06246 0.10291 17 2S 0.03266 -0.04374 -0.28927 0.01428 0.04313 18 3PX -0.11460 0.00538 0.20528 -0.11357 -0.23226 19 3PY 0.00026 0.02403 0.08671 -0.03095 -0.04703 20 3PZ -0.02166 -0.04009 -0.11962 0.00191 0.00897 21 3 H 1S 0.17998 0.06018 0.02934 0.11764 -0.09229 22 2S 0.35255 0.07721 0.10904 0.20960 -0.09962 23 3PX 0.02094 0.00233 -0.09479 -0.13660 0.25758 24 3PY -0.01096 0.03699 0.14266 -0.02934 0.16438 25 3PZ 0.02255 0.01764 0.00843 -0.03171 0.11157 26 4 H 1S 0.11662 0.07728 0.12363 0.00582 0.06997 27 2S -0.02987 0.20455 0.22515 0.00412 0.09537 28 3PX 0.03557 -0.03280 -0.20151 0.12909 -0.07603 29 3PY -0.01168 -0.05602 -0.19244 0.10007 -0.10823 30 3PZ -0.09966 -0.01027 0.08647 -0.02873 -0.01478 31 5 C 1S 0.00069 -0.00322 -0.00194 -0.00551 -0.00215 32 2S 0.09507 -0.01551 -0.01426 0.04753 0.01063 33 2PX -0.11676 -0.01444 0.01168 0.04799 0.02550 34 2PY 0.01296 -0.01380 -0.10573 -0.00028 -0.00515 35 2PZ -0.01791 0.09062 -0.00923 -0.01509 0.02908 36 3S -0.99868 -0.03238 -0.15937 -0.03261 -0.01350 37 3PX -0.85879 -0.39004 -0.60788 -0.38698 -0.11206 38 3PY 0.66742 0.41806 1.57895 0.90199 0.31527 39 3PZ 0.08645 -0.21746 -0.02780 0.08096 -0.35836 40 4XX 0.08048 -0.04302 -0.01509 -0.40522 -0.13419 41 4YY -0.10845 0.04491 0.07042 0.39050 0.13052 42 4ZZ -0.04053 -0.01970 -0.09589 -0.02188 -0.00833 43 4XY 0.10592 0.05681 0.07382 0.24541 0.07997 44 4XZ -0.07850 -0.42114 0.05490 -0.13270 0.43761 45 4YZ -0.21886 0.46628 -0.14159 -0.16167 0.27602 46 6 H 1S 0.10806 -0.07366 -0.37388 -0.53285 -0.16389 47 2S -0.17681 -0.18388 -0.69605 -0.24065 -0.10093 48 3PX -0.09834 -0.02210 -0.15796 0.20425 0.03221 49 3PY 0.00490 0.01321 -0.04648 -0.13279 -0.03143 50 3PZ -0.08756 0.22091 -0.08210 -0.05560 0.13605 51 7 O 1S -0.05961 -0.01840 -0.03727 -0.02972 -0.00650 52 2S -1.18005 -0.27710 -0.33402 -0.19489 -0.09111 53 2PX 0.40379 0.04785 -0.03365 -0.00429 0.01939 54 2PY -0.20871 -0.04457 -0.03233 0.15663 0.05709 55 2PZ 0.00981 -0.07754 -0.01945 0.00547 -0.04719 56 3S 3.00066 0.83487 1.46109 0.94131 0.32199 57 3PX -1.15437 -0.23970 -0.36667 -0.32172 -0.13448 58 3PY 0.69235 0.19260 0.23034 0.00988 -0.00634 59 3PZ -0.02541 0.30611 0.01449 -0.00827 0.10744 60 4XX -0.52173 -0.07176 -0.13270 0.40935 0.13406 61 4YY -0.24275 -0.07597 0.06931 -0.43772 -0.15290 62 4ZZ -0.18622 -0.08786 -0.27189 -0.14902 -0.02402 63 4XY 0.11594 0.03179 0.07617 0.30297 0.12361 64 4XZ -0.05338 0.37848 -0.12336 -0.13696 0.18377 65 4YZ 0.00265 -0.28669 0.07209 -0.15277 0.50135 41 42 43 44 45 V V V V V Eigenvalues -- 1.77835 1.87027 1.88008 1.94272 2.02773 1 1 C 1S -0.05197 0.00316 0.02743 0.01737 -0.00173 2 2S 0.17569 0.06871 0.39775 -0.00012 -0.00274 3 2PX 0.27679 0.01565 0.02936 -0.07280 0.01118 4 2PY 0.14863 0.02799 -0.02320 -0.03598 0.00159 5 2PZ 0.01948 -0.01314 -0.00005 -0.00579 0.00946 6 3S 1.03970 -0.22288 -1.48208 -0.37231 0.07564 7 3PX 0.07575 -0.11180 -0.57488 0.02605 -0.00519 8 3PY -0.00656 -0.06527 0.12349 0.18841 0.00083 9 3PZ -0.06757 -0.25777 0.02448 -0.10341 -0.04356 10 4XX -0.29392 -0.01593 -0.14923 0.23606 0.00913 11 4YY 0.02615 0.13584 0.15291 0.08616 -0.01501 12 4ZZ 0.15094 -0.13145 -0.03023 -0.26388 -0.00174 13 4XY -0.33965 -0.06189 0.11924 0.16683 -0.05501 14 4XZ 0.04252 -0.03602 0.02937 0.13882 0.03117 15 4YZ 0.04826 -0.00351 -0.00277 0.00307 -0.01225 16 2 H 1S -0.24930 -0.05549 0.09820 0.08255 0.00715 17 2S -0.02142 -0.05969 0.24413 0.06252 -0.02548 18 3PX 0.07074 0.09528 -0.12765 -0.00505 -0.13948 19 3PY 0.09289 0.04429 0.01205 -0.04427 0.24334 20 3PZ 0.01436 0.02944 0.00194 -0.00288 -0.48656 21 3 H 1S -0.18533 0.17137 0.12187 0.27982 0.01173 22 2S 0.07540 0.02036 0.08269 -0.02769 0.00977 23 3PX 0.07825 -0.16745 0.02841 -0.03914 0.30837 24 3PY 0.07074 -0.10792 0.01190 -0.10696 -0.50263 25 3PZ -0.01556 -0.03565 0.01373 0.07053 0.01323 26 4 H 1S -0.22606 -0.05763 0.14025 -0.01183 -0.05503 27 2S 0.00706 0.01370 -0.03622 0.00774 0.00119 28 3PX 0.09052 0.06387 -0.03442 -0.09656 -0.12494 29 3PY -0.00249 0.07706 0.03533 -0.10078 0.23905 30 3PZ -0.00278 0.01873 -0.00057 0.03176 0.51788 31 5 C 1S -0.00406 -0.00471 -0.02725 -0.02001 -0.00088 32 2S 0.46110 -0.08495 -0.48972 -0.51665 0.05981 33 2PX -0.26800 -0.00963 -0.00491 0.08214 -0.00718 34 2PY -0.11879 0.02773 0.13804 0.13441 -0.04031 35 2PZ -0.00221 -0.00184 -0.00015 -0.01086 -0.00199 36 3S -0.88578 0.29474 1.57370 0.96199 -0.08686 37 3PX 0.84291 0.00667 0.16143 0.22820 -0.01696 38 3PY 0.79259 -0.21255 -1.22269 -0.33263 0.13543 39 3PZ -0.00348 0.24682 -0.05438 -0.00717 0.00494 40 4XX -0.27471 0.03403 0.21643 0.30592 -0.05040 41 4YY 0.10478 -0.00739 0.06736 0.25248 0.02987 42 4ZZ 0.07238 -0.02513 -0.29017 -0.68349 0.01234 43 4XY -0.53115 -0.05403 -0.23018 -0.16558 0.02152 44 4XZ -0.01510 -0.29007 0.05958 -0.05704 -0.00237 45 4YZ -0.02668 -0.20854 0.06515 -0.04795 -0.00672 46 6 H 1S -0.18078 0.00359 0.03906 -0.22656 -0.02593 47 2S -0.16769 0.06999 0.33569 0.05487 -0.04964 48 3PX -0.27501 -0.01429 -0.19059 -0.07575 -0.00585 49 3PY -0.06988 -0.01851 0.02051 -0.11418 -0.01643 50 3PZ 0.00144 -0.26750 0.07373 0.05611 0.00909 51 7 O 1S 0.00735 0.00404 0.03563 0.02405 -0.00063 52 2S -0.19938 0.04400 0.21335 0.08744 -0.03892 53 2PX 0.21526 0.01538 0.12319 0.14645 0.00171 54 2PY -0.03802 -0.01385 -0.07073 -0.07850 0.01844 55 2PZ -0.00529 0.04032 -0.01079 -0.01397 -0.00052 56 3S 0.31379 -0.20451 -1.25161 -0.68181 0.12406 57 3PX -0.35080 0.05793 0.30292 0.10034 -0.04580 58 3PY -0.09141 -0.02713 -0.18070 -0.13334 -0.00592 59 3PZ 0.00665 -0.09284 0.01048 0.01526 0.00176 60 4XX 0.12761 0.14142 0.41431 0.15774 -0.05032 61 4YY -0.27363 0.09490 0.47492 -0.37122 0.02870 62 4ZZ 0.04989 -0.21793 -0.69839 0.28069 0.02070 63 4XY -0.12633 0.07981 0.23842 -0.36983 0.03491 64 4XZ -0.02538 0.60679 -0.15139 -0.00991 -0.00135 65 4YZ -0.01522 0.51995 -0.13783 0.04091 0.00060 46 47 48 49 50 V V V V V Eigenvalues -- 2.07377 2.08616 2.19325 2.22711 2.32182 1 1 C 1S 0.00483 -0.00242 -0.01819 -0.00638 -0.07521 2 2S 0.02835 0.00849 -0.09817 0.10244 -0.25918 3 2PX 0.05429 0.03111 0.05468 0.10724 0.20620 4 2PY -0.09814 -0.00071 0.02559 -0.05208 0.08873 5 2PZ 0.02178 -0.12622 0.02602 0.02067 0.02959 6 3S -0.20937 0.11192 0.74240 0.09563 2.38842 7 3PX -0.57394 0.00341 0.32205 -0.11876 1.27079 8 3PY 0.63142 0.15845 0.19411 0.47603 0.74555 9 3PZ -0.12859 0.72421 -0.28540 0.04688 0.04599 10 4XX 0.18715 -0.03353 0.07390 -0.15170 0.43412 11 4YY -0.16107 -0.38790 0.02908 0.13011 -0.11560 12 4ZZ -0.04144 0.41914 -0.09553 -0.01170 -0.26755 13 4XY -0.24705 0.26131 0.11727 0.09377 0.38289 14 4XZ 0.33309 -0.21496 -0.12616 0.08431 0.11518 15 4YZ -0.49049 -0.24562 -0.07437 -0.03121 -0.01158 16 2 H 1S 0.48323 0.39442 -0.01068 0.07701 0.00847 17 2S 0.00643 -0.00326 -0.10334 0.22346 -0.08461 18 3PX 0.12458 0.06781 -0.06206 0.48256 -0.29414 19 3PY -0.27589 -0.04581 -0.07277 0.02598 -0.16627 20 3PZ 0.06020 -0.34248 0.08767 -0.02072 -0.03459 21 3 H 1S 0.08700 -0.54547 -0.00285 -0.00480 -0.02163 22 2S -0.00095 -0.01110 0.11770 0.03378 -0.07537 23 3PX 0.13693 -0.07761 0.19166 0.06121 -0.34984 24 3PY -0.13390 -0.12789 0.07097 -0.30479 -0.15385 25 3PZ 0.05648 -0.38394 0.08580 -0.01956 0.02503 26 4 H 1S -0.57011 0.20357 -0.01088 -0.06265 -0.10403 27 2S -0.03794 0.00471 -0.11754 -0.15407 0.02909 28 3PX 0.21559 0.03145 -0.23474 -0.25587 -0.12896 29 3PY -0.24936 0.00610 -0.15087 -0.46892 -0.04701 30 3PZ 0.05026 -0.29627 0.10290 -0.03611 0.02411 31 5 C 1S -0.00998 -0.00071 0.02135 0.01475 0.09103 32 2S -0.00381 -0.07062 0.12707 0.08490 0.21370 33 2PX -0.06279 0.00088 0.08356 0.05185 0.25959 34 2PY -0.00566 0.01352 0.01586 0.00248 0.15378 35 2PZ 0.00337 0.04115 0.13015 -0.02951 -0.02760 36 3S 0.22908 -0.00381 -0.70742 -0.32410 -2.24173 37 3PX 0.17642 0.17349 0.29091 0.08270 1.28142 38 3PY -0.60291 0.05963 0.40932 0.30197 0.79325 39 3PZ 0.05783 -0.17432 0.34758 -0.09404 -0.02299 40 4XX -0.14786 0.00556 0.01991 0.20004 -0.33806 41 4YY 0.16352 0.08980 -0.06460 -0.27937 -0.07508 42 4ZZ -0.05298 -0.14119 0.07948 0.20047 0.67855 43 4XY 0.06629 -0.05622 -0.07840 -0.14747 -0.27591 44 4XZ 0.03350 0.06318 0.41953 -0.07843 -0.08971 45 4YZ -0.04008 0.03502 -0.04911 0.05689 0.00030 46 6 H 1S -0.00704 -0.06885 0.03427 0.17649 0.12485 47 2S 0.27428 -0.01246 -0.11878 -0.29038 -0.18434 48 3PX -0.09680 -0.09240 -0.06543 0.26530 -0.46209 49 3PY -0.06038 -0.07012 -0.00797 0.17730 0.11993 50 3PZ 0.06022 -0.05790 -0.54540 0.08142 0.09797 51 7 O 1S 0.00044 0.00447 0.00076 0.00376 -0.01192 52 2S 0.07700 -0.04250 -0.06704 -0.17121 0.13829 53 2PX -0.01397 0.06142 0.03506 0.08708 -0.03324 54 2PY 0.03104 -0.00747 0.02010 0.00449 0.06257 55 2PZ 0.01629 0.01287 0.09483 -0.03918 -0.00418 56 3S -0.34931 -0.01782 0.21087 0.34573 -0.02882 57 3PX 0.10063 -0.07342 -0.14869 -0.23380 -0.09045 58 3PY -0.08018 -0.03950 -0.05382 -0.07097 -0.16815 59 3PZ -0.04601 -0.00989 -0.28680 0.10170 0.03060 60 4XX -0.15879 0.06394 0.15134 0.37398 0.06470 61 4YY 0.30015 -0.06022 -0.17847 -0.34680 -0.14259 62 4ZZ -0.12142 -0.00622 0.02181 -0.05387 0.02464 63 4XY 0.01898 -0.04873 0.06452 0.24862 0.03178 64 4XZ 0.09195 0.11385 0.46563 -0.15344 -0.07532 65 4YZ -0.06922 0.03300 -0.53161 0.09636 0.07449 51 52 53 54 55 V V V V V Eigenvalues -- 2.47073 2.52429 2.53819 2.60172 2.71868 1 1 C 1S 0.00967 0.00584 0.00318 -0.01040 -0.03960 2 2S 0.00632 0.05089 0.03948 0.10404 0.28164 3 2PX -0.03614 0.07569 0.05791 0.09589 0.05137 4 2PY -0.02669 -0.14112 -0.07826 0.08992 0.03685 5 2PZ 0.08496 0.04788 -0.07659 0.00320 0.01329 6 3S -0.22767 -0.09844 -0.00089 -0.18350 0.45439 7 3PX -0.06551 0.15459 0.22318 0.43598 -0.15819 8 3PY -0.22622 -0.34365 -0.39119 0.09330 -0.10849 9 3PZ 0.54992 0.03553 -0.30829 0.00719 -0.09562 10 4XX 0.05273 0.22677 0.08484 -0.11991 0.37150 11 4YY 0.06530 -0.21811 -0.26314 0.00230 -0.17056 12 4ZZ -0.11062 -0.02780 0.14531 0.08787 -0.31113 13 4XY -0.13533 -0.24112 -0.08778 -0.18805 0.44904 14 4XZ 0.41860 0.08872 -0.10074 -0.04957 -0.08594 15 4YZ 0.17488 -0.06976 -0.28162 0.05760 0.10159 16 2 H 1S -0.03223 0.04239 0.05851 -0.04001 0.00848 17 2S 0.14420 -0.23027 -0.37141 0.11025 -0.13177 18 3PX 0.12387 -0.22957 -0.17038 -0.42041 0.41240 19 3PY 0.30510 -0.07733 -0.15166 -0.08118 -0.03841 20 3PZ -0.34358 -0.20572 0.01129 0.06667 -0.02758 21 3 H 1S 0.07256 0.00989 -0.05974 0.00581 -0.00515 22 2S -0.42140 -0.01132 0.28923 0.10964 -0.04902 23 3PX -0.41234 -0.10500 0.03094 -0.30852 0.41124 24 3PY -0.08448 0.15796 0.40841 -0.22416 0.05774 25 3PZ -0.01516 0.02105 -0.03562 -0.14068 0.26043 26 4 H 1S -0.03451 -0.05680 -0.00629 0.04195 0.04835 27 2S 0.28540 0.30881 0.13005 0.10261 -0.24495 28 3PX 0.32231 0.28958 -0.07527 -0.31164 0.16649 29 3PY 0.07810 0.08363 0.14913 -0.32432 0.31908 30 3PZ -0.23448 0.07209 0.36151 0.01686 -0.15520 31 5 C 1S -0.00154 0.01376 0.00169 0.03976 0.06610 32 2S -0.09686 -0.11407 0.02126 -0.28708 -0.32910 33 2PX -0.06284 -0.23726 -0.09602 -0.22847 -0.22440 34 2PY 0.07383 0.30687 0.12676 0.11311 0.25273 35 2PZ -0.03776 0.00541 -0.00329 0.01563 0.01714 36 3S 0.28164 -0.17834 -0.07235 -0.88476 -0.92675 37 3PX -0.17730 -0.32071 -0.20078 -0.49797 -0.37979 38 3PY 0.04177 0.52155 0.58574 0.20747 0.57930 39 3PZ -0.09013 0.01190 0.02281 0.02421 0.01527 40 4XX 0.11286 0.22740 0.29142 -0.26856 -0.43453 41 4YY -0.11245 -0.17801 -0.26951 0.17328 0.09669 42 4ZZ 0.06445 0.07763 0.02808 0.23849 0.47665 43 4XY 0.07472 0.01967 -0.03724 -0.17569 -0.08423 44 4XZ 0.56079 -0.11301 -0.06301 0.09609 0.01583 45 4YZ -0.16642 0.50562 -0.55169 -0.08449 -0.10471 46 6 H 1S 0.02619 0.02992 -0.01276 -0.02500 -0.05577 47 2S -0.14826 -0.40468 -0.38810 0.13232 -0.05877 48 3PX 0.05876 0.21354 0.13490 0.57629 0.26341 49 3PY 0.13144 0.28614 0.25287 -0.12388 -0.05418 50 3PZ 0.23848 -0.54691 0.51642 0.06583 0.07392 51 7 O 1S -0.01553 -0.00582 0.00706 0.00257 -0.00674 52 2S 0.01403 -0.35974 -0.23716 -0.44864 -0.59904 53 2PX -0.02552 0.07123 0.05867 0.04859 0.07730 54 2PY -0.00615 -0.04414 -0.01068 -0.11391 -0.05801 55 2PZ 0.02893 -0.00299 0.01174 0.00629 -0.00826 56 3S 0.14227 0.90670 0.55138 1.03955 1.46267 57 3PX -0.02944 -0.43664 -0.30083 -0.33982 -0.66866 58 3PY 0.05718 0.24031 0.04942 0.55596 0.52973 59 3PZ -0.12488 0.07771 -0.06688 -0.02525 0.01526 60 4XX 0.08561 0.29832 0.31273 -0.11214 0.15701 61 4YY -0.09333 -0.17134 -0.22434 0.34779 0.19081 62 4ZZ -0.09936 -0.16596 -0.03391 -0.19118 -0.30904 63 4XY -0.08450 -0.24768 -0.02047 -0.40316 -0.46451 64 4XZ 0.28902 -0.26258 0.20634 0.06503 0.01981 65 4YZ -0.25420 0.13101 -0.05577 -0.04109 -0.00283 56 57 58 59 60 V V V V V Eigenvalues -- 2.81718 2.87617 2.95716 3.24319 3.35963 1 1 C 1S 0.02500 -0.00457 0.01275 -0.10006 0.00750 2 2S -0.19323 0.03443 -0.18774 0.97232 -0.02091 3 2PX -0.05573 0.01940 -0.02005 -0.46660 -0.03898 4 2PY 0.01253 -0.01510 0.00066 -0.21890 0.33055 5 2PZ 0.00561 -0.03193 0.06192 -0.01955 -0.46660 6 3S 0.10224 -0.00751 0.32013 0.62540 -0.24601 7 3PX -0.10484 0.08001 0.30443 -0.39324 -0.01768 8 3PY 0.40561 -0.17605 -0.18875 -0.17810 0.08214 9 3PZ -0.19055 -0.34206 0.01491 -0.01919 -0.27557 10 4XX -0.04414 -0.24049 -0.40881 -0.51566 0.19940 11 4YY -0.25599 -0.28033 0.45515 0.02474 0.22630 12 4ZZ 0.34309 0.49992 -0.00157 0.26908 -0.43715 13 4XY -0.20429 0.35382 0.14150 -0.51050 -0.05430 14 4XZ -0.08535 0.56814 0.07861 0.01821 0.46470 15 4YZ 0.37556 0.12208 -0.43519 -0.05940 -0.10731 16 2 H 1S 0.01489 -0.00994 -0.00682 -0.35282 0.06357 17 2S 0.20920 -0.21898 -0.09222 -0.33276 0.05735 18 3PX -0.06066 0.41916 0.14333 0.10076 0.09099 19 3PY -0.12067 -0.17177 0.29413 -0.62198 0.12582 20 3PZ 0.48500 0.32682 -0.28109 -0.34469 0.03692 21 3 H 1S -0.03432 0.00524 -0.05280 -0.37503 0.46036 22 2S 0.19652 0.20338 0.02719 -0.34782 0.32047 23 3PX 0.14317 -0.42645 -0.16412 -0.24558 0.16140 24 3PY -0.50616 0.02204 0.42446 -0.13194 0.16849 25 3PZ -0.13878 -0.14826 0.02410 0.68954 -0.61329 26 4 H 1S -0.01517 0.01561 0.02670 -0.41669 -0.30988 27 2S -0.25865 -0.02119 0.12327 -0.39098 -0.18800 28 3PX 0.08681 -0.09972 -0.24899 -0.59225 -0.39755 29 3PY 0.01933 0.37825 -0.27490 0.41107 0.22162 30 3PZ -0.02316 0.57987 0.21175 -0.36752 -0.15581 31 5 C 1S 0.01953 0.00515 0.05311 -0.02907 -0.09631 32 2S -0.10023 -0.04508 -0.27508 0.06864 0.70036 33 2PX -0.37689 0.02013 -0.32484 -0.12357 0.05388 34 2PY 0.34044 -0.11012 0.09447 0.05554 0.60935 35 2PZ -0.01542 -0.03452 0.02463 -0.01129 -0.03978 36 3S -0.62366 -0.06655 -1.05120 0.45253 0.63681 37 3PX -0.04114 -0.10659 -0.29019 -0.14638 -0.09076 38 3PY 0.34203 0.03427 0.70365 -0.10005 0.38665 39 3PZ 0.04207 0.10556 -0.00645 0.00492 -0.00524 40 4XX -0.00619 -0.01486 -0.23754 0.05067 -0.73747 41 4YY -0.01872 -0.01014 0.06940 0.12844 0.67197 42 4ZZ 0.11794 -0.01141 0.34242 -0.17505 -0.52139 43 4XY 0.70827 -0.08282 0.72810 0.22708 -0.07628 44 4XZ 0.05860 0.13173 -0.08288 0.00618 0.00319 45 4YZ -0.10630 0.18614 0.04399 -0.01365 -0.06573 46 6 H 1S -0.04443 0.04822 -0.00087 -0.13699 -0.71964 47 2S -0.17176 0.06936 -0.12096 -0.03669 -0.55627 48 3PX -0.35940 0.08514 -0.31096 -0.06604 0.04710 49 3PY 0.24701 -0.18864 -0.13380 0.19380 1.07086 50 3PZ 0.04279 -0.14126 -0.02969 -0.02344 -0.10393 51 7 O 1S -0.04762 0.01591 -0.04470 0.00758 -0.02393 52 2S -0.27633 -0.07434 -0.38491 0.00264 0.03611 53 2PX -0.01016 0.01523 -0.03796 -0.01568 -0.00455 54 2PY 0.05928 -0.02337 0.03826 0.02905 0.01587 55 2PZ -0.00216 0.00827 -0.00095 0.00574 -0.00664 56 3S 1.10022 0.03064 1.47382 -0.09027 0.18868 57 3PX -0.60215 -0.00563 -0.66076 0.01529 0.01770 58 3PY 0.28570 0.05069 0.48279 -0.02556 0.02914 59 3PZ 0.00043 -0.02632 0.04154 -0.01382 0.01416 60 4XX 0.32761 -0.00545 0.19913 0.03178 -0.25549 61 4YY -0.19022 0.08332 -0.01937 0.03727 0.07993 62 4ZZ -0.35857 0.05070 -0.32475 0.03053 -0.04463 63 4XY -0.49519 0.01829 -0.55514 -0.02631 -0.04350 64 4XZ 0.01091 -0.02368 -0.05804 0.00941 0.00152 65 4YZ -0.02757 -0.03525 0.05487 0.00146 -0.00166 61 62 63 64 65 V V V V V Eigenvalues -- 3.45117 3.48626 3.65480 4.18507 4.50772 1 1 C 1S 0.00043 0.00032 -0.03143 -0.23530 -0.43526 2 2S 0.01112 0.06543 0.32659 1.24188 2.38282 3 2PX -0.37066 0.31015 0.05752 0.13929 0.05918 4 2PY 0.67087 -0.43380 0.06106 0.09147 0.03175 5 2PZ 0.61924 0.61546 -0.01906 -0.02606 0.00799 6 3S -0.06423 -0.27840 0.20996 0.92143 2.46903 7 3PX -0.25476 0.14571 0.03241 -0.03119 0.24648 8 3PY 0.41769 -0.40809 -0.23949 -0.01622 0.18451 9 3PZ 0.39370 0.41323 -0.24695 0.04174 0.01390 10 4XX 0.28094 -0.46124 -0.05066 -0.71611 -1.82583 11 4YY -0.81201 -0.08016 -0.19822 -0.92719 -1.82716 12 4ZZ 0.49589 0.49922 -0.12136 -1.06614 -1.86412 13 4XY 0.05120 0.59500 -0.02156 0.13881 0.07288 14 4XZ 0.02057 -0.65227 0.05206 0.02794 -0.01131 15 4YZ -0.89682 0.24413 -0.03917 0.00250 0.00990 16 2 H 1S 0.87344 -0.12316 0.05687 0.15799 0.22118 17 2S 0.57282 -0.07955 -0.28200 -0.21081 -0.32949 18 3PX -0.15104 0.07391 0.02030 -0.06364 -0.04608 19 3PY 1.03011 -0.12771 -0.00927 0.12428 0.25546 20 3PZ 0.57211 -0.09355 0.00550 0.06295 0.14787 21 3 H 1S -0.51878 -0.51035 0.03533 0.19552 0.22245 22 2S -0.33531 -0.34972 0.15868 -0.28373 -0.35413 23 3PX -0.20609 -0.23447 0.05709 0.02245 0.07684 24 3PY -0.12820 -0.09510 0.05175 0.01157 0.04640 25 3PZ 0.66027 0.66105 -0.02835 -0.16874 -0.28257 26 4 H 1S -0.29302 0.75037 -0.02972 0.13621 0.24517 27 2S -0.18996 0.50029 -0.13433 -0.22034 -0.33975 28 3PX -0.27325 0.63133 -0.09105 0.07377 0.21917 29 3PY 0.21781 -0.54100 0.06870 -0.08573 -0.18202 30 3PZ -0.18893 0.49272 0.00855 0.04414 0.15602 31 5 C 1S -0.01421 -0.09030 -0.01929 -0.38551 0.21229 32 2S 0.07893 0.54173 0.16795 2.53745 -1.39607 33 2PX 0.01618 0.05237 -0.07447 -0.10177 0.01750 34 2PY 0.06005 0.36231 -0.11301 -0.15349 0.02550 35 2PZ -0.00943 -0.03450 0.01874 0.02909 -0.01817 36 3S 0.14780 0.67074 -1.27367 0.76944 -1.07095 37 3PX 0.03886 -0.14812 -0.83118 -0.05615 0.48883 38 3PY 0.00632 0.18982 0.94527 0.00242 -0.02706 39 3PZ -0.05773 -0.05576 0.04966 -0.01661 0.01895 40 4XX -0.04287 -0.53038 -0.04723 -1.54001 1.03319 41 4YY 0.05521 0.38385 -0.25751 -2.03953 1.13330 42 4ZZ -0.09694 -0.48277 0.04562 -1.41395 0.76420 43 4XY -0.07017 -0.08841 -0.05136 0.19396 0.05169 44 4XZ -0.03357 0.01760 -0.01283 0.00639 0.00290 45 4YZ 0.02964 -0.10040 0.00892 0.04266 -0.01279 46 6 H 1S -0.07014 -0.46714 0.13677 0.48688 -0.18966 47 2S -0.09575 -0.34959 -0.23435 -0.20302 0.17870 48 3PX 0.04889 0.03752 0.19441 -0.02181 -0.05520 49 3PY 0.12674 0.64811 -0.18657 -0.45515 0.23134 50 3PZ -0.02849 -0.02790 -0.00635 0.04060 -0.02373 51 7 O 1S 0.00409 -0.04014 -0.48798 0.04413 0.03098 52 2S -0.00605 0.09654 -0.01599 -0.09730 0.15663 53 2PX 0.01602 0.00391 0.16813 -0.08518 -0.00958 54 2PY -0.00845 -0.00493 -0.12337 0.05285 -0.00498 55 2PZ -0.00669 0.00418 -0.00232 0.00230 0.00294 56 3S -0.05392 0.16452 4.71271 -0.30441 -0.51881 57 3PX -0.00168 0.07989 -0.85811 -0.15166 0.26043 58 3PY -0.02455 0.03345 0.61308 0.13779 -0.17012 59 3PZ 0.02769 -0.01777 0.01547 0.00842 -0.01773 60 4XX 0.00968 -0.29384 -1.45895 0.39656 -0.07622 61 4YY -0.00617 -0.01911 -1.60099 0.22455 0.04968 62 4ZZ 0.01585 -0.09923 -1.71306 0.06613 0.19959 63 4XY 0.02828 -0.02496 -0.18054 -0.24753 0.13222 64 4XZ -0.01642 0.04221 -0.01060 -0.01681 0.01201 65 4YZ 0.01511 -0.00131 0.00376 0.00997 -0.00555 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05217 2 2S -0.05649 0.30826 3 2PX 0.00175 -0.00119 0.38878 4 2PY 0.00434 -0.00985 -0.02139 0.40327 5 2PZ 0.00139 -0.00191 -0.00496 0.00116 0.40491 6 3S -0.18405 0.28937 0.05392 0.00347 -0.01147 7 3PX -0.00137 -0.00007 0.16794 0.00057 -0.00845 8 3PY -0.00414 0.00515 0.00183 0.17902 0.01186 9 3PZ 0.00248 -0.00479 -0.01349 0.00705 0.17985 10 4XX -0.01441 -0.00853 0.00423 0.01265 -0.00343 11 4YY -0.01488 -0.00715 0.00343 -0.00720 -0.01121 12 4ZZ -0.01466 -0.00709 -0.00674 -0.00484 0.01477 13 4XY -0.00074 0.00092 0.01641 0.00210 0.00766 14 4XZ 0.00002 -0.00017 -0.00349 0.00788 -0.00875 15 4YZ -0.00022 0.00039 0.00860 -0.01256 -0.00420 16 2 H 1S -0.05937 0.11580 0.04608 -0.23166 -0.12520 17 2S -0.01049 0.03205 0.02514 -0.18218 -0.08753 18 3PX 0.00124 -0.00212 0.00602 0.00181 0.00146 19 3PY -0.00482 0.00897 0.00100 -0.00377 -0.00590 20 3PZ -0.00270 0.00501 0.00075 -0.00612 0.00437 21 3 H 1S -0.05739 0.11078 -0.07871 -0.04701 0.24850 22 2S -0.00980 0.03018 -0.06636 -0.04030 0.20252 23 3PX -0.00172 0.00331 0.00652 -0.00160 0.00422 24 3PY -0.00090 0.00164 -0.00156 0.00734 0.00287 25 3PZ 0.00540 -0.00970 0.00464 0.00267 -0.00491 26 4 H 1S -0.05565 0.10552 -0.18955 0.14752 -0.12412 27 2S -0.00506 0.01901 -0.18106 0.12752 -0.10897 28 3PX -0.00394 0.00723 -0.00022 0.00517 -0.00519 29 3PY 0.00317 -0.00563 0.00491 0.00367 0.00331 30 3PZ -0.00264 0.00471 -0.00534 0.00380 0.00445 31 5 C 1S 0.01096 -0.02110 -0.06347 -0.03341 -0.00198 32 2S -0.02108 0.03734 0.14040 0.07316 0.00332 33 2PX 0.05261 -0.10380 -0.23634 -0.15049 -0.00351 34 2PY 0.03296 -0.06612 -0.14445 -0.07673 -0.00007 35 2PZ -0.00039 -0.00036 0.00211 -0.00077 0.05378 36 3S 0.00403 0.00685 0.13008 0.05534 0.00870 37 3PX 0.00156 -0.01131 -0.06568 -0.06156 0.00090 38 3PY -0.00047 -0.00429 -0.01626 -0.00609 -0.00805 39 3PZ -0.00044 -0.00031 0.00253 -0.00431 0.01032 40 4XX -0.00577 0.00974 0.00167 0.01075 -0.00041 41 4YY 0.00244 -0.00562 -0.01000 -0.01566 -0.00059 42 4ZZ 0.00101 -0.00254 -0.00393 -0.00271 0.00039 43 4XY -0.00545 0.01011 0.01455 -0.00111 0.00036 44 4XZ -0.00017 0.00023 -0.00006 0.00068 -0.01231 45 4YZ -0.00019 0.00043 0.00112 -0.00038 -0.00351 46 6 H 1S 0.01502 -0.03201 -0.04680 -0.04676 0.00082 47 2S 0.02075 -0.04114 -0.09372 -0.07984 0.00374 48 3PX 0.00090 -0.00147 -0.00394 -0.00323 0.00005 49 3PY 0.00006 -0.00010 -0.00157 -0.00155 -0.00013 50 3PZ 0.00006 -0.00011 -0.00005 -0.00012 0.00095 51 7 O 1S -0.00238 0.00508 0.01009 -0.00414 -0.00041 52 2S 0.00563 -0.01255 -0.03017 0.00563 0.00308 53 2PX -0.02766 0.05425 0.10550 0.01821 -0.00477 54 2PY -0.01266 0.02202 0.02335 0.00709 -0.00642 55 2PZ 0.00041 -0.00294 -0.00469 -0.00595 -0.06116 56 3S 0.00603 -0.01030 -0.02641 0.03684 -0.00459 57 3PX -0.02130 0.04093 0.08345 0.00715 -0.00123 58 3PY -0.01155 0.02143 0.02724 0.01676 -0.00623 59 3PZ 0.00050 -0.00217 -0.00410 -0.00346 -0.04972 60 4XX 0.00000 -0.00016 0.00213 -0.00010 0.00063 61 4YY -0.00026 -0.00005 -0.00327 -0.00305 0.00059 62 4ZZ -0.00041 -0.00008 -0.00181 -0.00149 0.00082 63 4XY -0.00025 0.00070 0.00091 -0.00171 -0.00003 64 4XZ -0.00008 0.00019 0.00024 -0.00007 0.00047 65 4YZ -0.00001 -0.00006 -0.00006 -0.00020 -0.00148 6 7 8 9 10 6 3S 0.34985 7 3PX 0.03317 0.07571 8 3PY 0.02879 0.00779 0.08637 9 3PZ -0.01934 -0.00932 0.00612 0.08228 10 4XX -0.00773 0.00161 0.00464 -0.00128 0.00109 11 4YY -0.00504 0.00157 -0.00356 -0.00512 0.00012 12 4ZZ -0.00611 -0.00314 -0.00175 0.00666 -0.00008 13 4XY 0.00315 0.00683 0.00162 0.00289 0.00016 14 4XZ 0.00012 -0.00097 0.00278 -0.00395 0.00030 15 4YZ 0.00152 0.00362 -0.00556 -0.00244 -0.00029 16 2 H 1S 0.11259 0.01708 -0.10177 -0.06186 -0.00873 17 2S 0.01547 0.00766 -0.08444 -0.03965 -0.00594 18 3PX -0.00219 0.00250 0.00077 0.00075 0.00021 19 3PY 0.00842 0.00042 -0.00158 -0.00273 -0.00026 20 3PZ 0.00442 0.00012 -0.00245 0.00180 -0.00034 21 3 H 1S 0.08859 -0.03929 -0.01149 0.11081 -0.00727 22 2S 0.00976 -0.03417 -0.01253 0.09206 -0.00443 23 3PX 0.00431 0.00281 -0.00026 0.00154 -0.00010 24 3PY 0.00153 -0.00052 0.00330 0.00139 0.00016 25 3PZ -0.00830 0.00214 0.00092 -0.00218 0.00041 26 4 H 1S 0.08021 -0.07659 0.05850 -0.04895 0.00117 27 2S -0.02173 -0.07560 0.04150 -0.03933 0.00325 28 3PX 0.00726 0.00017 0.00243 -0.00228 0.00000 29 3PY -0.00456 0.00217 0.00175 0.00146 0.00027 30 3PZ 0.00361 -0.00230 0.00175 0.00215 -0.00008 31 5 C 1S 0.00078 -0.01415 -0.00336 0.00041 -0.00458 32 2S 0.00708 0.03908 0.01343 -0.00283 0.00835 33 2PX -0.12427 -0.11474 -0.08114 -0.00402 -0.00041 34 2PY -0.10227 -0.06751 -0.04213 0.00710 -0.00764 35 2PZ 0.00975 0.00798 -0.01004 0.01485 -0.00055 36 3S -0.01150 0.03692 0.00938 -0.00117 0.00711 37 3PX 0.01135 -0.02930 -0.02275 -0.00544 -0.00204 38 3PY 0.01236 -0.00538 0.00123 -0.00631 -0.00192 39 3PZ 0.00722 0.00636 -0.01008 -0.00212 -0.00026 40 4XX 0.01954 0.00236 0.00763 -0.00164 0.00008 41 4YY -0.01670 -0.00568 -0.00982 0.00142 -0.00036 42 4ZZ -0.00059 -0.00077 -0.00021 0.00029 -0.00033 43 4XY 0.01414 0.00696 0.00136 -0.00046 -0.00056 44 4XZ 0.00059 0.00049 -0.00064 -0.00578 0.00011 45 4YZ 0.00062 0.00035 0.00027 -0.00134 0.00004 46 6 H 1S -0.08854 -0.03449 -0.03847 0.00662 -0.00161 47 2S -0.11709 -0.05158 -0.05536 0.01307 -0.00310 48 3PX -0.00194 -0.00200 -0.00173 -0.00006 0.00000 49 3PY 0.00086 0.00004 -0.00017 0.00002 -0.00011 50 3PZ -0.00008 0.00007 -0.00034 0.00024 -0.00002 51 7 O 1S 0.00370 -0.00074 -0.00339 -0.00209 -0.00089 52 2S -0.00962 -0.00272 0.00420 0.00405 0.00203 53 2PX 0.21390 0.07715 0.06135 -0.02071 -0.01081 54 2PY 0.17624 0.01124 0.03452 -0.03575 0.00172 55 2PZ 0.00785 0.00909 -0.02379 -0.03994 0.00048 56 3S -0.00582 0.00927 0.02347 0.00562 -0.00032 57 3PX 0.15353 0.05545 0.03919 -0.01526 -0.00654 58 3PY 0.13187 0.01545 0.03160 -0.02486 0.00064 59 3PZ 0.00471 0.00590 -0.01622 -0.03059 0.00038 60 4XX -0.00617 -0.00076 -0.00223 0.00073 0.00063 61 4YY 0.00435 -0.00199 -0.00066 -0.00095 -0.00002 62 4ZZ 0.00022 -0.00091 -0.00060 0.00024 -0.00006 63 4XY 0.00061 0.00123 -0.00013 0.00044 -0.00045 64 4XZ -0.00012 -0.00029 0.00078 0.00070 -0.00002 65 4YZ 0.00042 0.00033 -0.00071 -0.00109 0.00001 11 12 13 14 15 11 4YY 0.00089 12 4ZZ -0.00008 0.00104 13 4XY -0.00006 -0.00006 0.00098 14 4XZ 0.00010 -0.00040 -0.00028 0.00059 15 4YZ 0.00043 -0.00016 0.00020 -0.00012 0.00065 16 2 H 1S 0.00579 -0.00464 -0.00162 -0.00193 0.00933 17 2S 0.00570 -0.00208 -0.00168 -0.00193 0.00690 18 3PX -0.00002 -0.00004 0.00027 -0.00008 0.00003 19 3PY 0.00004 -0.00037 -0.00007 0.00003 0.00018 20 3PZ -0.00011 0.00012 0.00009 -0.00022 0.00016 21 3 H 1S -0.00902 0.00885 0.00157 -0.00619 -0.00288 22 2S -0.00621 0.00849 0.00097 -0.00548 -0.00258 23 3PX -0.00010 -0.00001 0.00036 -0.00014 0.00016 24 3PY -0.00026 -0.00001 0.00004 0.00011 -0.00027 25 3PZ 0.00032 -0.00010 0.00009 0.00012 0.00006 26 4 H 1S -0.00309 -0.00541 -0.00925 0.00736 -0.00693 27 2S -0.00153 -0.00340 -0.00936 0.00707 -0.00622 28 3PX -0.00009 -0.00040 -0.00004 0.00020 -0.00011 29 3PY 0.00000 0.00010 0.00029 -0.00005 -0.00005 30 3PZ -0.00034 0.00010 -0.00010 0.00002 -0.00027 31 5 C 1S -0.00047 0.00214 -0.00513 -0.00018 -0.00031 32 2S 0.00001 -0.00537 0.01060 0.00044 0.00068 33 2PX 0.00087 0.00847 -0.01166 -0.00047 -0.00067 34 2PY 0.00804 0.00442 -0.00208 -0.00094 0.00029 35 2PZ -0.00053 0.00073 0.00045 0.00584 0.00285 36 3S 0.00042 -0.00391 0.00939 0.00008 0.00097 37 3PX 0.00019 0.00286 -0.00324 -0.00056 0.00047 38 3PY 0.00238 0.00038 0.00083 0.00023 0.00039 39 3PZ 0.00059 -0.00050 -0.00011 0.00483 0.00253 40 4XX -0.00055 -0.00021 0.00003 0.00024 -0.00028 41 4YY 0.00045 0.00033 -0.00054 -0.00023 0.00026 42 4ZZ 0.00001 0.00024 -0.00036 -0.00005 -0.00001 43 4XY 0.00010 -0.00040 0.00071 -0.00018 0.00037 44 4XZ 0.00038 -0.00052 -0.00026 0.00059 0.00025 45 4YZ 0.00003 -0.00010 -0.00003 -0.00018 -0.00005 46 6 H 1S 0.00509 0.00108 0.00168 -0.00106 0.00080 47 2S 0.00414 0.00256 -0.00250 -0.00126 0.00062 48 3PX 0.00000 0.00015 -0.00020 -0.00002 0.00001 49 3PY -0.00015 0.00008 -0.00032 0.00002 0.00000 50 3PZ 0.00002 0.00001 0.00003 0.00013 0.00007 51 7 O 1S -0.00023 -0.00029 0.00037 -0.00014 0.00035 52 2S 0.00023 0.00119 -0.00130 0.00027 -0.00089 53 2PX 0.00532 -0.00097 0.00735 -0.00077 0.00314 54 2PY -0.00174 0.00128 0.00291 0.00041 0.00040 55 2PZ 0.00333 -0.00392 -0.00224 0.01185 0.00570 56 3S 0.00190 0.00039 -0.00089 0.00088 -0.00126 57 3PX 0.00307 -0.00076 0.00543 -0.00072 0.00240 58 3PY -0.00104 0.00038 0.00248 0.00043 0.00025 59 3PZ 0.00249 -0.00295 -0.00170 0.00822 0.00391 60 4XX -0.00033 -0.00012 -0.00003 -0.00002 -0.00004 61 4YY -0.00004 0.00020 -0.00002 -0.00004 0.00002 62 4ZZ -0.00005 0.00009 -0.00010 -0.00002 0.00000 63 4XY 0.00015 -0.00001 -0.00004 -0.00006 0.00010 64 4XZ -0.00007 0.00009 0.00005 -0.00043 -0.00019 65 4YZ 0.00009 -0.00011 -0.00006 0.00037 0.00018 16 17 18 19 20 16 2 H 1S 0.21462 17 2S 0.14364 0.11147 18 3PX -0.00181 -0.00090 0.00016 19 3PY 0.00721 0.00386 -0.00007 0.00039 20 3PZ 0.00399 0.00236 -0.00003 0.00014 0.00022 21 3 H 1S -0.01642 -0.02543 -0.00123 -0.00006 0.00509 22 2S -0.03490 -0.02475 -0.00050 -0.00174 0.00321 23 3PX 0.00141 0.00029 0.00008 0.00006 0.00013 24 3PY -0.00452 -0.00383 0.00001 -0.00006 -0.00005 25 3PZ -0.00312 -0.00088 0.00013 -0.00023 -0.00024 26 4 H 1S -0.02305 -0.03790 -0.00336 0.00324 -0.00208 27 2S -0.04747 -0.03626 -0.00239 0.00075 -0.00297 28 3PX 0.00132 -0.00044 -0.00005 0.00024 -0.00002 29 3PY -0.00468 -0.00265 0.00015 -0.00023 -0.00010 30 3PZ -0.00225 -0.00241 -0.00008 0.00003 0.00006 31 5 C 1S 0.00585 0.01187 -0.00099 -0.00025 0.00018 32 2S -0.01628 -0.02683 0.00227 0.00057 -0.00031 33 2PX 0.02143 0.02306 -0.00398 -0.00234 -0.00009 34 2PY 0.02023 0.05456 -0.00334 -0.00188 0.00014 35 2PZ -0.00917 -0.01358 -0.00106 -0.00141 0.00053 36 3S -0.02033 -0.02597 0.00203 -0.00035 -0.00055 37 3PX 0.02295 0.00856 -0.00187 -0.00017 0.00047 38 3PY 0.00753 0.00700 -0.00104 -0.00023 -0.00008 39 3PZ 0.00450 -0.00170 -0.00091 -0.00059 0.00013 40 4XX -0.00253 -0.00681 -0.00009 0.00017 -0.00004 41 4YY 0.00625 0.00921 -0.00006 0.00001 0.00016 42 4ZZ 0.00013 0.00075 -0.00006 -0.00006 0.00000 43 4XY 0.00591 0.00269 0.00008 0.00031 0.00021 44 4XZ 0.00377 0.00241 -0.00010 0.00015 -0.00014 45 4YZ 0.00123 0.00087 0.00005 0.00009 -0.00002 46 6 H 1S 0.01766 0.03860 -0.00099 -0.00072 0.00032 47 2S 0.02582 0.05339 -0.00116 -0.00060 0.00070 48 3PX 0.00076 0.00055 -0.00007 -0.00003 0.00001 49 3PY 0.00046 0.00024 0.00000 0.00002 0.00002 50 3PZ -0.00007 -0.00011 -0.00003 -0.00003 0.00001 51 7 O 1S 0.00414 -0.00271 -0.00024 0.00001 0.00003 52 2S -0.00965 0.00266 0.00050 -0.00022 -0.00013 53 2PX 0.03497 0.00645 -0.00167 0.00086 0.00066 54 2PY 0.00340 -0.06332 -0.00275 -0.00038 -0.00058 55 2PZ 0.03079 0.01276 -0.00222 -0.00011 -0.00073 56 3S -0.01811 0.01033 0.00074 -0.00021 -0.00041 57 3PX 0.02703 0.00122 -0.00102 0.00071 0.00056 58 3PY 0.00056 -0.04391 -0.00173 -0.00012 -0.00044 59 3PZ 0.02297 0.01041 -0.00154 0.00003 -0.00059 60 4XX -0.00089 -0.00095 0.00017 0.00003 0.00000 61 4YY 0.00101 -0.00156 -0.00019 -0.00004 0.00001 62 4ZZ 0.00029 -0.00011 -0.00005 -0.00001 0.00002 63 4XY 0.00169 0.00252 0.00001 0.00005 0.00006 64 4XZ -0.00041 0.00007 0.00008 0.00004 0.00001 65 4YZ 0.00086 0.00027 -0.00007 -0.00001 -0.00002 21 22 23 24 25 21 3 H 1S 0.21545 22 2S 0.15519 0.12304 23 3PX 0.00261 0.00135 0.00020 24 3PY 0.00174 0.00099 0.00000 0.00017 25 3PZ -0.00780 -0.00448 -0.00009 -0.00006 0.00044 26 4 H 1S -0.01815 -0.03618 -0.00375 0.00304 -0.00318 27 2S -0.04140 -0.03748 -0.00436 0.00233 -0.00068 28 3PX -0.00110 -0.00239 0.00001 0.00010 -0.00014 29 3PY -0.00142 -0.00010 0.00004 0.00004 0.00022 30 3PZ 0.00506 0.00319 0.00000 0.00015 -0.00024 31 5 C 1S 0.00752 0.01064 -0.00095 -0.00050 -0.00041 32 2S -0.02127 -0.02291 0.00229 0.00114 0.00085 33 2PX 0.02609 0.04630 -0.00474 -0.00258 -0.00036 34 2PY 0.01490 0.02541 -0.00288 -0.00180 -0.00022 35 2PZ 0.01591 -0.00127 0.00173 0.00107 -0.00065 36 3S -0.02495 -0.02080 0.00199 0.00068 0.00158 37 3PX 0.01799 0.01661 -0.00089 -0.00100 -0.00073 38 3PY -0.00211 -0.00262 -0.00024 -0.00028 0.00003 39 3PZ -0.00593 -0.01520 0.00098 0.00050 -0.00013 40 4XX 0.00183 -0.00101 0.00014 0.00025 -0.00019 41 4YY 0.00130 0.00285 -0.00024 -0.00029 -0.00006 42 4ZZ 0.00047 0.00075 -0.00007 -0.00005 0.00002 43 4XY 0.00119 -0.00145 0.00039 -0.00002 -0.00015 44 4XZ -0.00828 -0.00740 -0.00008 -0.00004 0.00014 45 4YZ -0.00161 -0.00092 -0.00005 -0.00005 0.00004 46 6 H 1S 0.00442 0.01278 -0.00122 -0.00114 0.00000 47 2S 0.01515 0.02454 -0.00203 -0.00152 -0.00057 48 3PX 0.00068 0.00095 -0.00007 -0.00005 -0.00002 49 3PY 0.00028 0.00018 -0.00002 -0.00001 -0.00002 50 3PZ 0.00021 -0.00012 0.00003 0.00002 -0.00001 51 7 O 1S 0.00012 -0.00153 0.00036 -0.00007 0.00001 52 2S 0.00256 0.00692 -0.00081 0.00022 -0.00005 53 2PX -0.00367 -0.02573 0.00317 -0.00019 0.00002 54 2PY 0.00337 -0.00786 0.00119 -0.00002 0.00025 55 2PZ -0.06200 -0.07088 0.00091 0.00052 0.00069 56 3S -0.00654 -0.00254 -0.00083 0.00066 0.00014 57 3PX -0.00129 -0.01708 0.00242 -0.00020 -0.00001 58 3PY -0.00030 -0.00947 0.00106 0.00018 0.00020 59 3PZ -0.04704 -0.05206 0.00051 0.00031 0.00057 60 4XX -0.00017 0.00040 0.00000 0.00002 0.00001 61 4YY 0.00159 0.00117 -0.00002 -0.00005 -0.00004 62 4ZZ 0.00102 0.00081 -0.00001 -0.00001 -0.00004 63 4XY 0.00019 -0.00013 0.00004 -0.00004 -0.00003 64 4XZ 0.00131 0.00185 -0.00005 -0.00004 -0.00001 65 4YZ -0.00168 -0.00203 0.00004 0.00002 0.00002 26 27 28 29 30 26 4 H 1S 0.21827 27 2S 0.17370 0.16358 28 3PX 0.00605 0.00345 0.00032 29 3PY -0.00410 -0.00253 -0.00013 0.00023 30 3PZ 0.00416 0.00273 0.00011 -0.00008 0.00023 31 5 C 1S 0.01032 0.01351 -0.00063 -0.00077 0.00018 32 2S -0.02640 -0.03063 0.00145 0.00174 -0.00039 33 2PX 0.02837 0.05849 -0.00523 -0.00283 0.00009 34 2PY 0.00478 0.01630 -0.00174 -0.00110 -0.00010 35 2PZ -0.00940 0.00740 -0.00092 0.00018 0.00055 36 3S -0.04094 -0.03827 0.00048 0.00207 -0.00091 37 3PX 0.00528 0.00027 -0.00131 -0.00123 0.00004 38 3PY 0.00191 -0.00716 0.00013 -0.00014 -0.00014 39 3PZ 0.00023 0.01161 -0.00035 -0.00013 0.00004 40 4XX 0.00660 0.00069 0.00035 -0.00005 0.00020 41 4YY -0.00241 0.00260 -0.00032 -0.00019 -0.00008 42 4ZZ -0.00023 0.00013 -0.00008 -0.00002 -0.00002 43 4XY -0.00439 -0.00795 0.00028 0.00002 -0.00006 44 4XZ 0.00456 0.00476 0.00016 -0.00011 -0.00012 45 4YZ 0.00035 -0.00037 0.00005 -0.00002 -0.00005 46 6 H 1S -0.01185 0.00317 -0.00105 -0.00036 -0.00032 47 2S -0.00265 0.02470 -0.00176 -0.00116 -0.00002 48 3PX 0.00033 0.00085 -0.00010 -0.00006 0.00000 49 3PY 0.00049 0.00083 -0.00003 -0.00004 0.00001 50 3PZ -0.00020 0.00018 -0.00002 0.00000 0.00001 51 7 O 1S -0.00428 -0.00519 0.00012 -0.00001 -0.00010 52 2S 0.01134 0.01330 -0.00055 -0.00004 0.00036 53 2PX -0.04187 -0.10969 0.00270 0.00114 -0.00114 54 2PY -0.00080 -0.05830 -0.00008 -0.00002 -0.00042 55 2PZ 0.03142 0.05379 0.00029 -0.00101 -0.00068 56 3S 0.01912 0.01787 0.00050 0.00035 0.00047 57 3PX -0.03376 -0.08097 0.00169 0.00079 -0.00088 58 3PY 0.00009 -0.04248 0.00039 0.00015 -0.00027 59 3PZ 0.02440 0.03937 0.00031 -0.00076 -0.00054 60 4XX -0.00029 0.00215 -0.00007 0.00000 0.00001 61 4YY 0.00021 -0.00152 -0.00008 -0.00007 0.00000 62 4ZZ 0.00013 0.00012 -0.00004 -0.00003 0.00002 63 4XY -0.00113 -0.00109 0.00005 0.00000 -0.00002 64 4XZ -0.00076 -0.00175 0.00001 0.00002 0.00000 65 4YZ 0.00082 0.00149 0.00000 -0.00003 -0.00002 31 32 33 34 35 31 5 C 1S 2.05331 32 2S -0.07891 0.37296 33 2PX 0.00919 -0.01922 0.39878 34 2PY -0.00921 0.01343 0.02348 0.42638 35 2PZ 0.00009 0.00058 -0.00192 -0.00667 0.23793 36 3S -0.16247 0.30322 -0.01312 0.01578 0.00314 37 3PX 0.01685 -0.02756 0.12299 0.00032 0.00011 38 3PY -0.01171 0.02240 -0.00195 0.10492 0.00455 39 3PZ -0.00140 0.00443 0.00006 0.00111 0.17052 40 4XX -0.01533 -0.00598 -0.00133 -0.01919 0.00080 41 4YY -0.01592 -0.00359 0.00755 0.01647 -0.00077 42 4ZZ -0.01058 -0.01719 -0.00102 -0.00111 -0.00023 43 4XY 0.00045 -0.00164 -0.02159 0.00303 0.00018 44 4XZ -0.00010 0.00019 -0.00070 0.00048 0.00857 45 4YZ 0.00033 -0.00088 -0.00007 -0.00246 -0.00824 46 6 H 1S -0.06993 0.14171 0.02362 0.26502 -0.01254 47 2S -0.01350 0.03338 0.04212 0.22300 -0.00850 48 3PX -0.00028 0.00025 0.00782 -0.00062 -0.00005 49 3PY 0.00627 -0.01212 0.00012 -0.00897 0.00099 50 3PZ -0.00052 0.00093 -0.00005 0.00127 0.00514 51 7 O 1S 0.00286 0.00136 -0.01791 0.01290 0.00058 52 2S -0.00660 -0.00183 0.05898 -0.03971 -0.00218 53 2PX 0.06074 -0.13392 -0.23428 0.17692 0.01226 54 2PY -0.05465 0.12365 0.21017 -0.12359 -0.00216 55 2PZ -0.00506 0.01215 0.00974 0.00444 0.33878 56 3S 0.02665 -0.07399 -0.05542 0.03830 0.00216 57 3PX 0.03128 -0.06758 -0.13650 0.08778 0.00758 58 3PY -0.02949 0.06617 0.10645 -0.07749 -0.00033 59 3PZ -0.00334 0.00776 0.00603 0.00470 0.22826 60 4XX -0.00578 0.01099 0.00809 -0.01423 -0.00079 61 4YY -0.00345 0.00662 0.01373 -0.00041 -0.00040 62 4ZZ 0.00101 -0.00151 0.00285 -0.00096 0.00036 63 4XY 0.00620 -0.01177 -0.01140 0.00623 0.00039 64 4XZ 0.00034 -0.00067 -0.00046 0.00013 -0.01363 65 4YZ -0.00029 0.00055 0.00046 0.00000 0.01081 36 37 38 39 40 36 3S 0.26520 37 3PX -0.01601 0.05631 38 3PY 0.01661 0.00700 0.04145 39 3PZ 0.00517 0.00028 0.00573 0.12440 40 4XX -0.00513 0.00389 -0.00049 0.00027 0.00276 41 4YY -0.00299 -0.00225 -0.00051 -0.00027 -0.00216 42 4ZZ -0.01254 0.00098 -0.00124 -0.00040 0.00037 43 4XY 0.00034 -0.00362 0.00175 0.00014 0.00018 44 4XZ 0.00003 -0.00045 0.00055 0.00717 -0.00002 45 4YZ -0.00086 0.00014 -0.00073 -0.00583 0.00012 46 6 H 1S 0.11695 -0.01526 0.06199 -0.00395 -0.01717 47 2S 0.02341 -0.01669 0.03248 -0.00296 -0.01853 48 3PX 0.00023 0.00240 -0.00030 -0.00002 0.00000 49 3PY -0.01007 0.00055 -0.00322 0.00048 0.00040 50 3PZ 0.00084 -0.00008 0.00050 0.00373 -0.00006 51 7 O 1S 0.03185 0.00757 -0.00987 0.00038 -0.00328 52 2S -0.07595 -0.01515 0.02359 -0.00151 0.00831 53 2PX -0.11163 -0.00092 0.11452 0.01075 0.01651 54 2PY 0.12879 0.14470 0.04161 -0.00039 0.02793 55 2PZ 0.01156 0.00019 0.01153 0.25303 -0.00011 56 3S -0.15191 -0.05783 0.04644 0.00216 0.00669 57 3PX -0.05403 0.00909 0.07164 0.00656 0.01271 58 3PY 0.07144 0.08868 0.03155 0.00049 0.01955 59 3PZ 0.00720 -0.00039 0.00819 0.17111 -0.00019 60 4XX 0.01001 -0.00001 -0.00638 -0.00071 -0.00050 61 4YY 0.00760 0.00745 0.00187 -0.00022 0.00069 62 4ZZ -0.00028 0.00162 -0.00067 0.00017 0.00003 63 4XY -0.00944 -0.00321 0.00039 0.00023 -0.00039 64 4XZ -0.00063 0.00002 -0.00032 -0.01004 0.00000 65 4YZ 0.00049 0.00011 0.00041 0.00804 0.00003 41 42 43 44 45 41 4YY 0.00278 42 4ZZ 0.00017 0.00094 43 4XY -0.00064 0.00027 0.00195 44 4XZ 0.00004 -0.00004 0.00001 0.00083 45 4YZ -0.00008 0.00005 0.00000 -0.00025 0.00031 46 6 H 1S 0.01355 -0.00683 -0.00066 0.00006 -0.00155 47 2S 0.01837 -0.00232 -0.00286 0.00011 -0.00129 48 3PX 0.00013 -0.00005 -0.00043 -0.00002 0.00000 49 3PY -0.00010 0.00054 -0.00002 0.00003 0.00005 50 3PZ 0.00003 -0.00005 0.00001 0.00020 -0.00019 51 7 O 1S -0.00069 0.00195 0.00654 0.00015 -0.00020 52 2S 0.00170 -0.00412 -0.01581 -0.00054 0.00050 53 2PX -0.01930 0.00693 0.02277 0.00045 -0.00061 54 2PY -0.03103 -0.00477 -0.00228 -0.00134 0.00102 55 2PZ 0.00046 -0.00114 -0.00070 0.01724 -0.01129 56 3S 0.00442 -0.00137 -0.01147 0.00028 0.00006 57 3PX -0.01485 0.00375 0.01453 0.00007 -0.00022 58 3PY -0.02176 -0.00235 0.00052 -0.00073 0.00067 59 3PZ 0.00045 -0.00077 -0.00048 0.01193 -0.00759 60 4XX 0.00043 -0.00046 -0.00076 -0.00006 0.00007 61 4YY -0.00088 -0.00024 -0.00019 -0.00009 0.00001 62 4ZZ -0.00006 0.00010 0.00003 -0.00002 -0.00001 63 4XY 0.00039 0.00058 0.00083 0.00005 -0.00003 64 4XZ -0.00001 0.00005 0.00005 -0.00062 0.00046 65 4YZ -0.00001 -0.00004 -0.00003 0.00053 -0.00036 46 47 48 49 50 46 6 H 1S 0.22372 47 2S 0.17133 0.17106 48 3PX 0.00009 0.00042 0.00016 49 3PY -0.00957 -0.00478 0.00001 0.00059 50 3PZ 0.00093 0.00062 0.00000 -0.00004 0.00012 51 7 O 1S 0.00409 -0.00041 -0.00027 0.00007 0.00003 52 2S -0.01471 -0.00488 0.00129 0.00010 -0.00016 53 2PX -0.00446 -0.06571 -0.00544 -0.00132 0.00054 54 2PY -0.08751 -0.19165 0.00453 -0.00381 -0.00020 55 2PZ -0.00358 -0.00053 0.00013 0.00091 0.00747 56 3S 0.00442 0.02684 -0.00134 0.00079 0.00004 57 3PX -0.01490 -0.06184 -0.00311 -0.00104 0.00030 58 3PY -0.06460 -0.13360 0.00230 -0.00219 -0.00013 59 3PZ -0.00142 0.00077 0.00007 0.00060 0.00505 60 4XX -0.00220 -0.00089 0.00022 0.00002 -0.00004 61 4YY 0.00034 -0.00412 0.00028 -0.00028 0.00000 62 4ZZ -0.00124 -0.00079 0.00006 0.00007 0.00000 63 4XY -0.00045 0.00265 -0.00026 0.00028 0.00000 64 4XZ 0.00024 0.00009 -0.00001 -0.00004 -0.00030 65 4YZ -0.00018 -0.00019 0.00001 0.00002 0.00024 51 52 53 54 55 51 7 O 1S 2.08135 52 2S -0.18998 0.53513 53 2PX -0.03163 0.05172 0.68852 54 2PY 0.02935 -0.04648 0.16013 0.70213 55 2PZ 0.00101 -0.00401 0.00227 -0.00818 0.53227 56 3S -0.26469 0.62179 0.19915 -0.19925 0.00237 57 3PX -0.01665 0.02617 0.43823 0.15733 -0.00027 58 3PY 0.01734 -0.02808 0.15104 0.45388 -0.00485 59 3PZ 0.00052 -0.00256 0.00170 -0.00797 0.36168 60 4XX -0.01133 -0.00785 -0.03289 -0.00107 -0.00078 61 4YY -0.01063 -0.00945 0.00082 0.02925 -0.00067 62 4ZZ -0.01226 -0.00651 -0.00214 0.00347 0.00023 63 4XY 0.00204 -0.00514 0.01164 -0.01615 0.00017 64 4XZ 0.00002 0.00002 0.00042 0.00035 -0.02073 65 4YZ -0.00009 0.00015 0.00028 0.00033 0.01681 56 57 58 59 60 56 3S 0.80262 57 3PX 0.10319 0.28447 58 3PY -0.11328 0.13130 0.29756 59 3PZ 0.00274 -0.00039 -0.00479 0.24595 60 4XX -0.01726 -0.02002 -0.00288 -0.00059 0.00194 61 4YY -0.01805 0.00278 0.01826 -0.00056 0.00033 62 4ZZ -0.00852 -0.00106 0.00203 0.00012 0.00027 63 4XY 0.00173 0.00586 -0.00923 0.00018 -0.00071 64 4XZ -0.00010 0.00032 0.00025 -0.01405 0.00000 65 4YZ 0.00026 0.00017 0.00023 0.01141 -0.00003 61 62 63 64 65 61 4YY 0.00158 62 4ZZ 0.00037 0.00023 63 4XY -0.00073 -0.00003 0.00093 64 4XZ 0.00003 -0.00001 0.00001 0.00082 65 4YZ 0.00000 0.00001 -0.00001 -0.00066 0.00053 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05217 2 2S -0.01237 0.30826 3 2PX 0.00000 0.00000 0.38878 4 2PY 0.00000 0.00000 0.00000 0.40327 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40491 6 3S -0.03391 0.23504 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09568 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10200 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10247 10 4XX -0.00114 -0.00606 0.00000 0.00000 0.00000 11 4YY -0.00118 -0.00508 0.00000 0.00000 0.00000 12 4ZZ -0.00116 -0.00504 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 H 1S -0.00212 0.03317 0.00233 0.07682 0.02290 17 2S -0.00099 0.01555 0.00088 0.04207 0.01115 18 3PX -0.00001 0.00008 0.00092 0.00011 0.00005 19 3PY -0.00022 0.00235 0.00006 0.00090 0.00130 20 3PZ -0.00007 0.00072 0.00003 0.00135 0.00018 21 3 H 1S -0.00205 0.03173 0.00902 0.00320 0.08896 22 2S -0.00093 0.01464 0.00530 0.00191 0.05049 23 3PX -0.00003 0.00030 0.00074 0.00005 0.00063 24 3PY -0.00001 0.00009 0.00004 0.00106 0.00025 25 3PZ -0.00026 0.00275 0.00069 0.00024 0.00149 26 4 H 1S -0.00199 0.03023 0.05028 0.03046 0.02253 27 2S -0.00048 0.00922 0.03345 0.01833 0.01378 28 3PX -0.00014 0.00152 0.00002 0.00103 0.00091 29 3PY -0.00009 0.00092 0.00098 0.00003 0.00045 30 3PZ -0.00006 0.00068 0.00093 0.00052 0.00019 31 5 C 1S 0.00000 -0.00016 -0.00101 -0.00031 0.00000 32 2S -0.00016 0.00453 0.02256 0.00690 0.00001 33 2PX -0.00083 0.01668 0.04067 0.02084 0.00002 34 2PY -0.00031 0.00623 0.02001 0.00133 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00343 36 3S 0.00019 0.00191 0.02500 0.00624 0.00003 37 3PX -0.00014 0.00488 0.00805 0.01116 -0.00001 38 3PY 0.00003 0.00109 0.00295 -0.00049 0.00003 39 3PZ 0.00000 0.00000 -0.00002 0.00002 0.00192 40 4XX -0.00008 0.00173 0.00032 0.00187 0.00000 41 4YY 0.00001 -0.00052 -0.00150 -0.00042 0.00000 42 4ZZ 0.00000 -0.00012 -0.00028 -0.00012 0.00000 43 4XY -0.00007 0.00132 0.00255 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 6 H 1S 0.00000 -0.00013 -0.00025 -0.00035 0.00000 47 2S 0.00021 -0.00344 -0.00499 -0.00593 -0.00001 48 3PX 0.00000 0.00000 0.00001 0.00002 0.00000 49 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 53 2PX 0.00000 -0.00007 -0.00038 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 56 3S 0.00001 -0.00022 -0.00091 -0.00006 0.00000 57 3PX 0.00011 -0.00280 -0.00816 0.00004 0.00000 58 3PY 0.00000 0.00007 0.00015 0.00024 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 60 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 61 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.34985 7 3PX 0.00000 0.07571 8 3PY 0.00000 0.00000 0.08637 9 3PZ 0.00000 0.00000 0.00000 0.08228 10 4XX -0.00487 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00317 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00385 0.00000 0.00000 0.00000 -0.00003 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 H 1S 0.04335 0.00117 0.04561 0.01529 -0.00114 17 2S 0.01104 0.00059 0.04246 0.01099 -0.00214 18 3PX 0.00005 0.00051 0.00002 0.00001 0.00001 19 3PY 0.00127 0.00001 -0.00003 0.00028 -0.00003 20 3PZ 0.00037 0.00000 0.00025 0.00027 -0.00002 21 3 H 1S 0.03411 0.00609 0.00106 0.05361 -0.00113 22 2S 0.00697 0.00594 0.00129 0.04997 -0.00162 23 3PX 0.00022 0.00052 0.00000 0.00011 0.00000 24 3PY 0.00005 0.00001 0.00066 0.00006 0.00001 25 3PZ 0.00135 0.00015 0.00004 0.00002 -0.00007 26 4 H 1S 0.03088 0.02746 0.01632 0.01201 0.00034 27 2S -0.01551 0.03041 0.01299 0.01083 0.00129 28 3PX 0.00088 0.00001 0.00023 0.00019 0.00000 29 3PY 0.00043 0.00020 0.00024 0.00009 -0.00007 30 3PZ 0.00030 0.00019 0.00011 0.00033 -0.00002 31 5 C 1S 0.00004 -0.00131 -0.00018 0.00000 -0.00006 32 2S 0.00198 0.01685 0.00340 -0.00002 0.00148 33 2PX 0.02388 0.01407 0.01471 0.00002 0.00008 34 2PY 0.01153 0.01224 -0.00337 -0.00003 0.00133 35 2PZ -0.00004 -0.00005 0.00004 0.00277 0.00000 36 3S -0.00563 0.01863 0.00278 -0.00001 0.00189 37 3PX -0.00573 0.00090 0.00694 0.00006 0.00064 38 3PY -0.00366 0.00164 0.00038 0.00004 0.00051 39 3PZ -0.00007 -0.00006 0.00006 -0.00104 0.00000 40 4XX 0.00518 0.00074 0.00202 -0.00001 0.00002 41 4YY -0.00364 -0.00211 -0.00134 0.00001 -0.00007 42 4ZZ -0.00011 -0.00025 -0.00004 0.00000 -0.00002 43 4XY 0.00103 0.00037 -0.00006 0.00000 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 6 H 1S -0.00485 -0.00312 -0.00485 -0.00002 -0.00001 47 2S -0.02558 -0.01132 -0.01694 -0.00012 -0.00022 48 3PX 0.00005 0.00004 0.00011 0.00000 0.00000 49 3PY -0.00003 0.00000 0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 7 O 1S 0.00001 -0.00001 0.00000 0.00000 0.00000 52 2S -0.00028 -0.00025 -0.00002 0.00000 0.00000 53 2PX -0.00601 -0.00597 0.00027 0.00000 0.00003 54 2PY 0.00024 0.00005 0.00050 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 56 3S -0.00061 0.00226 -0.00028 0.00000 -0.00001 57 3PX -0.02964 -0.01932 0.00085 -0.00001 0.00071 58 3PY 0.00122 0.00033 0.00319 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 -0.00312 0.00000 60 4XX -0.00045 -0.00014 0.00002 0.00000 0.00001 61 4YY 0.00014 -0.00020 0.00000 0.00000 0.00000 62 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 63 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00089 12 4ZZ -0.00003 0.00104 13 4XY 0.00000 0.00000 0.00098 14 4XZ 0.00000 0.00000 0.00000 0.00059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 16 2 H 1S 0.00223 -0.00095 0.00011 0.00007 0.00233 17 2S 0.00238 -0.00078 0.00003 0.00002 0.00039 18 3PX 0.00000 0.00000 -0.00007 0.00001 0.00000 19 3PY 0.00001 -0.00009 0.00001 0.00000 0.00005 20 3PZ -0.00003 0.00000 -0.00001 0.00000 -0.00001 21 3 H 1S -0.00122 0.00380 0.00005 0.00105 0.00029 22 2S -0.00224 0.00364 0.00001 0.00021 0.00006 23 3PX 0.00000 0.00000 -0.00001 -0.00003 -0.00001 24 3PY 0.00001 0.00000 0.00000 -0.00001 -0.00007 25 3PZ -0.00005 0.00003 -0.00001 0.00003 0.00001 26 4 H 1S -0.00070 -0.00110 0.00209 0.00146 0.00107 27 2S -0.00059 -0.00128 0.00048 0.00032 0.00022 28 3PX -0.00002 -0.00008 0.00001 0.00002 0.00002 29 3PY 0.00000 -0.00002 0.00001 0.00001 0.00000 30 3PZ -0.00005 0.00000 0.00002 0.00000 -0.00001 31 5 C 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 32 2S 0.00000 -0.00026 0.00138 0.00000 0.00000 33 2PX -0.00013 -0.00061 0.00205 0.00000 0.00000 34 2PY -0.00021 -0.00019 0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00053 0.00015 36 3S 0.00009 -0.00076 0.00068 0.00000 0.00000 37 3PX -0.00007 -0.00094 0.00017 0.00000 0.00000 38 3PY -0.00032 -0.00007 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00058 0.00018 40 4XX -0.00010 -0.00001 0.00001 0.00000 0.00000 41 4YY 0.00001 0.00001 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 6 H 1S 0.00003 0.00000 0.00001 0.00000 0.00000 47 2S 0.00036 0.00013 -0.00011 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00002 0.00000 0.00000 0.00000 0.00000 57 3PX -0.00010 0.00003 0.00004 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 60 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21462 17 2S 0.09456 0.11147 18 3PX 0.00000 0.00000 0.00016 19 3PY 0.00000 0.00000 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00035 -0.00400 0.00001 0.00000 0.00011 22 2S -0.00549 -0.01027 0.00001 -0.00008 0.00029 23 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00017 0.00000 0.00000 0.00000 25 3PZ 0.00006 0.00008 0.00000 0.00000 0.00000 26 4 H 1S -0.00049 -0.00597 0.00004 0.00007 0.00000 27 2S -0.00747 -0.01505 0.00013 0.00007 0.00000 28 3PX 0.00002 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00010 0.00024 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00016 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00286 0.00001 0.00000 0.00000 33 2PX -0.00019 -0.00141 0.00002 0.00002 0.00000 34 2PY -0.00025 -0.00481 0.00003 0.00002 0.00000 35 2PZ 0.00004 0.00038 0.00000 0.00001 0.00000 36 3S -0.00145 -0.00667 0.00006 -0.00002 -0.00001 37 3PX -0.00243 -0.00198 0.00003 0.00001 -0.00001 38 3PY -0.00115 -0.00233 0.00008 0.00002 0.00000 39 3PZ -0.00022 0.00018 0.00002 0.00002 0.00000 40 4XX -0.00001 -0.00059 0.00000 0.00000 0.00000 41 4YY 0.00006 0.00098 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00006 0.00012 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 47 2S 0.00022 0.00366 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2S 0.00000 0.00007 0.00000 0.00000 0.00000 53 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00056 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 56 3S -0.00020 0.00105 0.00001 0.00000 0.00000 57 3PX -0.00095 -0.00021 0.00003 -0.00001 0.00000 58 3PY -0.00001 0.00265 0.00002 0.00000 0.00000 59 3PZ -0.00018 -0.00040 0.00001 0.00000 0.00000 60 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00005 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21545 22 2S 0.10216 0.12304 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 26 4 H 1S -0.00038 -0.00570 0.00002 0.00003 0.00007 27 2S -0.00652 -0.01556 0.00011 0.00011 0.00006 28 3PX -0.00001 -0.00006 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00010 0.00029 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00015 0.00000 0.00000 0.00000 32 2S -0.00016 -0.00244 0.00001 0.00000 0.00000 33 2PX -0.00032 -0.00394 0.00005 0.00002 0.00000 34 2PY -0.00011 -0.00127 0.00002 0.00000 0.00000 35 2PZ 0.00011 -0.00006 0.00001 0.00000 0.00000 36 3S -0.00178 -0.00534 0.00009 0.00002 -0.00004 37 3PX -0.00265 -0.00534 0.00006 0.00006 -0.00004 38 3PY 0.00018 0.00050 0.00001 0.00000 0.00000 39 3PZ -0.00052 -0.00289 0.00006 0.00002 0.00000 40 4XX 0.00002 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00023 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 43 4XY 0.00001 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00007 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 47 2S 0.00024 0.00247 -0.00002 -0.00002 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00006 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00023 0.00000 0.00000 0.00000 56 3S -0.00001 -0.00011 0.00000 0.00000 0.00000 57 3PX 0.00001 0.00146 -0.00002 0.00000 0.00000 58 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 59 3PZ -0.00014 -0.00162 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21827 27 2S 0.11434 0.16358 28 3PX 0.00000 0.00000 0.00032 29 3PY 0.00000 0.00000 0.00000 0.00023 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 31 5 C 1S 0.00000 0.00019 0.00000 0.00000 0.00000 32 2S -0.00019 -0.00326 0.00001 0.00000 0.00000 33 2PX -0.00043 -0.00625 0.00008 0.00000 0.00000 34 2PY -0.00001 -0.00017 0.00000 0.00000 0.00000 35 2PZ 0.00004 -0.00020 0.00000 0.00000 0.00000 36 3S -0.00293 -0.00983 0.00003 0.00001 -0.00001 37 3PX -0.00098 -0.00011 0.00016 0.00002 0.00000 38 3PY -0.00003 0.00028 0.00000 0.00000 0.00000 39 3PZ -0.00001 -0.00121 0.00001 0.00000 0.00000 40 4XX 0.00010 0.00009 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00018 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00008 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 0.00012 0.00000 0.00000 0.00000 47 2S -0.00010 0.00428 -0.00005 -0.00002 0.00000 48 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00036 0.00000 0.00000 0.00000 54 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 56 3S 0.00001 0.00034 0.00000 0.00000 0.00000 57 3PX 0.00007 0.00356 0.00000 0.00000 0.00000 58 3PY 0.00000 -0.00041 0.00000 0.00000 0.00000 59 3PZ -0.00001 -0.00028 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05331 32 2S -0.01728 0.37296 33 2PX 0.00000 0.00000 0.39878 34 2PY 0.00000 0.00000 0.00000 0.42638 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.23793 36 3S -0.02994 0.24629 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07007 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05978 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09716 40 4XX -0.00121 -0.00425 0.00000 0.00000 0.00000 41 4YY -0.00126 -0.00255 0.00000 0.00000 0.00000 42 4ZZ -0.00084 -0.01221 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 6 H 1S -0.00250 0.04059 -0.00004 0.10097 0.00036 47 2S -0.00128 0.01620 -0.00004 0.05916 0.00017 48 3PX 0.00000 0.00000 0.00127 0.00000 0.00000 49 3PY -0.00032 0.00365 0.00000 0.00327 0.00004 50 3PZ 0.00000 0.00002 0.00000 0.00005 0.00082 51 7 O 1S 0.00000 0.00001 -0.00025 -0.00015 0.00000 52 2S -0.00001 -0.00016 0.00698 0.00379 0.00001 53 2PX -0.00020 0.01219 0.02239 0.01945 0.00004 54 2PY -0.00015 0.00906 0.02310 0.00587 0.00001 55 2PZ 0.00000 0.00003 0.00003 -0.00001 0.01386 56 3S 0.00105 -0.01927 -0.01166 -0.00649 -0.00001 57 3PX -0.00255 0.02508 0.01715 0.02248 0.00006 58 3PY -0.00193 0.01978 0.02725 0.00107 0.00000 59 3PZ -0.00001 0.00007 0.00005 -0.00003 0.04386 60 4XX -0.00012 0.00220 0.00129 0.00333 0.00001 61 4YY -0.00005 0.00102 0.00302 0.00003 0.00000 62 4ZZ 0.00000 -0.00011 0.00025 0.00007 0.00000 63 4XY -0.00017 0.00212 0.00216 0.00070 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 36 37 38 39 40 36 3S 0.26520 37 3PX 0.00000 0.05631 38 3PY 0.00000 0.00000 0.04145 39 3PZ 0.00000 0.00000 0.00000 0.12440 40 4XX -0.00323 0.00000 0.00000 0.00000 0.00276 41 4YY -0.00188 0.00000 0.00000 0.00000 -0.00072 42 4ZZ -0.00790 0.00000 0.00000 0.00000 0.00012 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 6 H 1S 0.04503 0.00003 0.03192 0.00015 -0.00214 47 2S 0.01671 0.00004 0.01876 0.00013 -0.00665 48 3PX 0.00000 0.00050 0.00000 0.00000 0.00000 49 3PY 0.00174 0.00000 0.00013 0.00001 -0.00005 50 3PZ 0.00001 0.00000 0.00001 0.00077 0.00000 51 7 O 1S 0.00114 0.00046 0.00048 0.00000 -0.00004 52 2S -0.01632 -0.00478 -0.00600 0.00001 0.00104 53 2PX 0.01114 0.00003 0.01380 0.00004 -0.00169 54 2PY 0.01034 0.01743 0.00077 0.00000 0.00391 55 2PZ 0.00003 0.00000 -0.00003 0.02918 0.00000 56 3S -0.06830 -0.02766 -0.01789 -0.00003 0.00172 57 3PX 0.02043 0.00032 0.02321 0.00007 -0.00309 58 3PY 0.02175 0.02873 0.00557 0.00000 0.00661 59 3PZ 0.00007 0.00000 -0.00007 0.07481 0.00000 60 4XX 0.00287 0.00000 0.00210 0.00001 -0.00008 61 4YY 0.00202 0.00283 -0.00037 0.00000 0.00018 62 4ZZ -0.00006 0.00053 0.00018 0.00000 0.00000 63 4XY 0.00078 0.00007 -0.00001 0.00000 0.00009 64 4XZ 0.00000 0.00000 0.00000 0.00119 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00077 0.00000 41 42 43 44 45 41 4YY 0.00278 42 4ZZ 0.00006 0.00094 43 4XY 0.00000 0.00000 0.00195 44 4XZ 0.00000 0.00000 0.00000 0.00083 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 46 6 H 1S 0.00637 -0.00086 0.00000 0.00000 0.00007 47 2S 0.00804 -0.00083 0.00000 0.00000 0.00001 48 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 49 3PY 0.00004 -0.00007 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 7 O 1S -0.00001 0.00000 -0.00010 0.00000 0.00000 52 2S 0.00015 -0.00009 0.00229 0.00000 0.00000 53 2PX 0.00236 -0.00019 0.00353 0.00000 0.00000 54 2PY -0.00126 -0.00010 0.00023 0.00001 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00107 0.00056 56 3S 0.00098 -0.00022 0.00154 0.00000 0.00000 57 3PX 0.00541 -0.00098 0.00141 0.00000 0.00000 58 3PY -0.00328 -0.00049 -0.00001 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00182 0.00093 60 4XX 0.00012 -0.00004 0.00017 0.00000 0.00000 61 4YY -0.00006 -0.00001 0.00002 0.00000 0.00000 62 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XY -0.00005 -0.00005 0.00015 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00008 0.00007 65 4YZ 0.00000 0.00000 0.00000 0.00008 0.00003 46 47 48 49 50 46 6 H 1S 0.22372 47 2S 0.11278 0.17106 48 3PX 0.00000 0.00000 0.00016 49 3PY 0.00000 0.00000 0.00000 0.00059 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00024 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00138 0.00000 0.00000 0.00000 54 2PY -0.00011 -0.00708 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00010 0.00405 -0.00002 -0.00002 0.00000 57 3PX 0.00055 0.00766 0.00003 -0.00004 0.00000 58 3PY -0.00416 -0.02908 0.00008 0.00012 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 60 4XX -0.00001 -0.00006 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00039 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 63 4XY 0.00000 -0.00010 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 O 1S 2.08135 52 2S -0.04440 0.53513 53 2PX 0.00000 0.00000 0.68852 54 2PY 0.00000 0.00000 0.00000 0.70213 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.53227 56 3S -0.04428 0.47483 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.21978 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.22763 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.18139 60 4XX -0.00038 -0.00430 0.00000 0.00000 0.00000 61 4YY -0.00036 -0.00517 0.00000 0.00000 0.00000 62 4ZZ -0.00041 -0.00356 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.80262 57 3PX 0.00000 0.28447 58 3PY 0.00000 0.00000 0.29756 59 3PZ 0.00000 0.00000 0.00000 0.24595 60 4XX -0.01207 0.00000 0.00000 0.00000 0.00194 61 4YY -0.01262 0.00000 0.00000 0.00000 0.00011 62 4ZZ -0.00596 0.00000 0.00000 0.00000 0.00009 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00158 62 4ZZ 0.00012 0.00023 63 4XY 0.00000 0.00000 0.00093 64 4XZ 0.00000 0.00000 0.00000 0.00082 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68969 3 2PX 0.69488 4 2PY 0.72428 5 2PZ 0.72863 6 3S 0.61382 7 3PX 0.26858 8 3PY 0.31784 9 3PZ 0.33752 10 4XX -0.00937 11 4YY -0.00922 12 4ZZ -0.00858 13 4XY 0.00807 14 4XZ 0.00497 15 4YZ 0.00530 16 2 H 1S 0.53002 17 2S 0.29354 18 3PX 0.00237 19 3PY 0.00639 20 3PZ 0.00364 21 3 H 1S 0.53016 22 2S 0.30656 23 3PX 0.00312 24 3PY 0.00279 25 3PZ 0.00706 26 4 H 1S 0.53719 27 2S 0.33494 28 3PX 0.00509 29 3PY 0.00379 30 3PZ 0.00373 31 5 C 1S 1.99198 32 2S 0.74513 33 2PX 0.68093 34 2PY 0.74184 35 2PZ 0.40398 36 3S 0.54109 37 3PX 0.15761 38 3PY 0.17350 39 3PZ 0.32571 40 4XX 0.00448 41 4YY 0.00711 42 4ZZ -0.02459 43 4XY 0.01614 44 4XZ 0.00615 45 4YZ 0.00230 46 6 H 1S 0.53992 47 2S 0.31308 48 3PX 0.00211 49 3PY 0.00908 50 3PZ 0.00180 51 7 O 1S 1.99306 52 2S 0.93877 53 2PX 0.98087 54 2PY 0.99313 55 2PZ 0.75744 56 3S 1.06171 57 3PX 0.56712 58 3PY 0.60473 59 3PZ 0.54264 60 4XX -0.00335 61 4YY -0.00817 62 4ZZ -0.00875 63 4XY 0.00667 64 4XZ 0.00367 65 4YZ 0.00240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071520 0.385415 0.375289 0.345715 0.331389 -0.081272 2 H 0.385415 0.515981 -0.019392 -0.028340 -0.024032 0.004197 3 H 0.375289 -0.019392 0.543629 -0.027401 -0.024992 0.002875 4 H 0.345715 -0.028340 -0.027401 0.611307 -0.024363 0.004188 5 C 0.331389 -0.024032 -0.024992 -0.024363 4.766721 0.342081 6 H -0.081272 0.004197 0.002875 0.004188 0.342081 0.621210 7 O -0.069713 0.002129 -0.000329 0.003626 0.406555 -0.027293 7 1 C -0.069713 2 H 0.002129 3 H -0.000329 4 H 0.003626 5 C 0.406555 6 H -0.027293 7 O 8.116966 Mulliken charges: 1 1 C -0.358344 2 H 0.164042 3 H 0.150321 4 H 0.115268 5 C 0.226641 6 H 0.134013 7 O -0.431941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071287 5 C 0.360654 7 O -0.431941 Electronic spatial extent (au): = 173.9085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8117 Y= 1.5395 Z= 0.0454 Tot= 3.2059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1283 YY= -16.5998 ZZ= -17.8252 XY= 1.0785 XZ= -0.1196 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6105 YY= 1.9179 ZZ= 0.6926 XY= 1.0785 XZ= -0.1196 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7264 YYY= 1.3807 ZZZ= 0.6112 XYY= 0.8122 XXY= 0.0179 XXZ= 0.1061 XZZ= 0.5681 YZZ= -0.6854 YYZ= -0.6310 XYZ= 0.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.5732 YYYY= -43.5546 ZZZZ= -22.2116 XXXY= -1.9723 XXXZ= 0.0270 YYYX= -0.0302 YYYZ= 0.5098 ZZZX= -1.1746 ZZZY= -0.2349 XXYY= -31.8703 XXZZ= -26.3884 YYZZ= -11.6881 XXYZ= -0.6589 YYXZ= 0.4013 ZZXY= -0.1437 N-N= 6.600311235208D+01 E-N=-4.910098878419D+02 KE= 1.520137929053D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.153955 29.037986 2 O -10.302525 15.890837 3 O -10.198154 15.880552 4 O -0.945930 2.540502 5 O -0.755144 1.546362 6 O -0.612790 1.470518 7 O -0.463284 1.406197 8 O -0.442766 0.989452 9 O -0.415595 1.218995 10 O -0.383397 1.876236 11 O -0.313869 1.816803 12 O -0.251193 2.332456 13 V -0.075422 1.839803 14 V 0.106814 1.225002 15 V 0.118456 1.089520 16 V 0.143215 1.403499 17 V 0.170260 0.968163 18 V 0.195182 1.403492 19 V 0.244811 1.762449 20 V 0.502277 2.027556 21 V 0.526890 1.900877 22 V 0.549921 2.368300 23 V 0.559203 1.912632 24 V 0.589793 1.807624 25 V 0.692327 2.076492 26 V 0.740403 2.044374 27 V 0.843486 2.421663 28 V 0.852629 2.489540 29 V 0.868426 2.483304 30 V 0.921913 2.690961 31 V 0.935073 2.475925 32 V 0.976139 3.437059 33 V 1.057182 3.174435 34 V 1.201079 2.182874 35 V 1.275954 2.367615 36 V 1.374296 2.716465 37 V 1.410726 2.476005 38 V 1.578248 2.601934 39 V 1.746947 2.913037 40 V 1.759575 2.795763 41 V 1.778345 3.230779 42 V 1.870268 2.872180 43 V 1.880078 2.948432 44 V 1.942718 3.182996 45 V 2.027731 2.858305 46 V 2.073768 3.230570 47 V 2.086164 3.203944 48 V 2.193252 3.246563 49 V 2.227107 3.216790 50 V 2.321821 3.617106 51 V 2.470730 3.541635 52 V 2.524294 3.750755 53 V 2.538187 3.646929 54 V 2.601721 3.760716 55 V 2.718681 4.100057 56 V 2.817183 4.100277 57 V 2.876174 3.916503 58 V 2.957163 4.242866 59 V 3.243195 4.973376 60 V 3.359631 5.244554 61 V 3.451171 5.211993 62 V 3.486255 5.412324 63 V 3.654795 9.781454 64 V 4.185072 9.644845 65 V 4.507717 9.978597 Total kinetic energy from orbitals= 1.520137929053D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of ethanal Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.06887 2 C 1 S Val( 2S) 1.13779 -0.28939 3 C 1 S Ryd( 3S) 0.00031 1.20277 4 C 1 S Ryd( 4S) 0.00001 4.29230 5 C 1 px Val( 2p) 1.13548 -0.10575 6 C 1 px Ryd( 3p) 0.00150 0.55148 7 C 1 py Val( 2p) 1.23372 -0.10440 8 C 1 py Ryd( 3p) 0.00140 0.59886 9 C 1 pz Val( 2p) 1.25800 -0.10034 10 C 1 pz Ryd( 3p) 0.00022 0.59457 11 C 1 dxy Ryd( 3d) 0.00084 2.30834 12 C 1 dxz Ryd( 3d) 0.00043 2.21279 13 C 1 dyz Ryd( 3d) 0.00047 2.34480 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.21888 15 C 1 dz2 Ryd( 3d) 0.00059 2.36515 16 H 2 S Val( 1S) 0.72921 0.10434 17 H 2 S Ryd( 2S) 0.00137 0.62384 18 H 2 px Ryd( 2p) 0.00011 2.29809 19 H 2 py Ryd( 2p) 0.00026 2.87043 20 H 2 pz Ryd( 2p) 0.00013 2.49180 21 H 3 S Val( 1S) 0.73763 0.08466 22 H 3 S Ryd( 2S) 0.00069 0.61625 23 H 3 px Ryd( 2p) 0.00014 2.35765 24 H 3 py Ryd( 2p) 0.00010 2.34103 25 H 3 pz Ryd( 2p) 0.00031 2.94539 26 H 4 S Val( 1S) 0.76177 0.07791 27 H 4 S Ryd( 2S) 0.00139 0.61716 28 H 4 px Ryd( 2p) 0.00025 2.64743 29 H 4 py Ryd( 2p) 0.00014 2.50361 30 H 4 pz Ryd( 2p) 0.00016 2.48023 31 C 5 S Cor( 1S) 1.99941 -10.20743 32 C 5 S Val( 2S) 1.05743 -0.31266 33 C 5 S Ryd( 3S) 0.00174 0.84960 34 C 5 S Ryd( 4S) 0.00006 4.08177 35 C 5 px Val( 2p) 0.83586 -0.07807 36 C 5 px Ryd( 3p) 0.00635 0.56809 37 C 5 py Val( 2p) 1.04196 -0.05216 38 C 5 py Ryd( 3p) 0.00308 0.77983 39 C 5 pz Val( 2p) 0.70745 -0.14831 40 C 5 pz Ryd( 3p) 0.00362 0.55257 41 C 5 dxy Ryd( 3d) 0.00130 2.27451 42 C 5 dxz Ryd( 3d) 0.00086 1.85207 43 C 5 dyz Ryd( 3d) 0.00037 1.88491 44 C 5 dx2y2 Ryd( 3d) 0.00258 2.38385 45 C 5 dz2 Ryd( 3d) 0.00033 2.15796 46 H 6 S Val( 1S) 0.80656 0.05010 47 H 6 S Ryd( 2S) 0.00243 0.53855 48 H 6 px Ryd( 2p) 0.00013 2.32609 49 H 6 py Ryd( 2p) 0.00056 2.99523 50 H 6 pz Ryd( 2p) 0.00006 2.18641 51 O 7 S Cor( 1S) 1.99991 -18.96203 52 O 7 S Val( 2S) 1.82385 -0.91651 53 O 7 S Ryd( 3S) 0.00145 1.51189 54 O 7 S Ryd( 4S) 0.00001 3.56012 55 O 7 px Val( 2p) 1.66717 -0.25177 56 O 7 px Ryd( 3p) 0.00084 1.00653 57 O 7 py Val( 2p) 1.70031 -0.25059 58 O 7 py Ryd( 3p) 0.00105 1.03243 59 O 7 pz Val( 2p) 1.32470 -0.23204 60 O 7 pz Ryd( 3p) 0.00013 0.97393 61 O 7 dxy Ryd( 3d) 0.00123 2.29132 62 O 7 dxz Ryd( 3d) 0.00092 1.91515 63 O 7 dyz Ryd( 3d) 0.00061 1.89240 64 O 7 dx2y2 Ryd( 3d) 0.00108 2.06898 65 O 7 dz2 Ryd( 3d) 0.00033 2.01671 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.77064 1.99942 4.76499 0.00623 6.77064 H 2 0.26892 0.00000 0.72921 0.00187 0.73108 H 3 0.26112 0.00000 0.73763 0.00124 0.73888 H 4 0.23629 0.00000 0.76177 0.00194 0.76371 C 5 0.33763 1.99941 3.64270 0.02027 5.66237 H 6 0.19027 0.00000 0.80656 0.00317 0.80973 O 7 -0.52359 1.99991 6.51603 0.00765 8.52359 ======================================================================= * Total * 0.00000 5.99874 17.95890 0.04237 24.00000 Natural Population -------------------------------------------------------- Core 5.99874 ( 99.9790% of 6) Valence 17.95890 ( 99.7716% of 18) Natural Minimal Basis 23.95763 ( 99.8235% of 24) Natural Rydberg Basis 0.04237 ( 0.1765% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.63) H 2 1S( 0.73) H 3 1S( 0.74) H 4 1S( 0.76) C 5 [core]2S( 1.06)2p( 2.59)3p( 0.01)3d( 0.01) H 6 1S( 0.81) O 7 [core]2S( 1.82)2p( 4.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.84792 0.15208 3 7 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99874 ( 99.979% of 6) Valence Lewis 17.84918 ( 99.162% of 18) ================== ============================ Total Lewis 23.84792 ( 99.366% of 24) ----------------------------------------------------- Valence non-Lewis 0.12844 ( 0.535% of 24) Rydberg non-Lewis 0.02364 ( 0.099% of 24) ================== ============================ Total non-Lewis 0.15208 ( 0.634% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98397) BD ( 1) C 1 - H 2 ( 63.39%) 0.7961* C 1 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0000 -0.5105 -0.0028 0.0001 -0.1205 0.0107 0.7446 -0.0029 0.4121 -0.0047 0.0040 0.0032 -0.0143 0.0130 0.0028 ( 36.61%) 0.6051* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 0.0040 -0.0183 -0.0100 2. (1.96825) BD ( 1) C 1 - H 3 ( 62.72%) 0.7919* C 1 s( 24.79%)p 3.03( 75.16%)d 0.00( 0.05%) 0.0000 0.4979 0.0017 -0.0002 -0.2599 -0.0085 -0.1508 -0.0080 0.8131 -0.0046 0.0014 -0.0088 -0.0039 0.0014 0.0190 ( 37.28%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 0.0071 0.0051 -0.0197 3. (1.98321) BD ( 1) C 1 - H 4 ( 61.82%) 0.7863* C 1 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) -0.0001 0.4941 0.0019 -0.0002 -0.6073 -0.0077 0.4672 -0.0106 -0.4100 -0.0002 -0.0154 0.0109 -0.0113 0.0021 -0.0041 ( 38.18%) 0.6179* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0160 -0.0100 0.0106 4. (1.99654) BD ( 1) C 1 - C 5 ( 51.68%) 0.7189* C 1 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) 0.0002 0.4972 -0.0098 0.0005 0.7403 0.0079 0.4514 0.0019 0.0162 0.0016 0.0191 0.0015 0.0007 0.0073 -0.0100 ( 48.32%) 0.6951* C 5 s( 34.44%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0001 0.5868 0.0039 0.0017 -0.7064 -0.0136 -0.3948 -0.0006 0.0010 -0.0007 0.0178 0.0004 0.0004 0.0143 -0.0089 5. (1.99360) BD ( 1) C 5 - H 6 ( 60.45%) 0.7775* C 5 s( 36.78%)p 1.72( 63.15%)d 0.00( 0.07%) -0.0001 0.6063 0.0161 0.0004 0.0607 0.0145 0.7912 -0.0004 -0.0390 0.0006 -0.0007 0.0000 -0.0029 -0.0251 -0.0094 ( 39.55%) 0.6289* H 6 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0083 -0.0006 -0.0253 0.0024 6. (1.99598) BD ( 1) C 5 - O 7 ( 37.09%) 0.6090* C 5 s( 28.66%)p 2.48( 71.23%)d 0.00( 0.11%) 0.0001 0.5344 -0.0326 -0.0035 0.7019 0.0530 -0.4645 -0.0258 -0.0189 -0.0005 -0.0301 -0.0022 0.0006 0.0086 -0.0115 ( 62.91%) 0.7931* O 7 s( 22.86%)p 3.37( 77.02%)d 0.01( 0.12%) 0.0000 0.4772 -0.0306 0.0002 -0.6425 0.0031 0.5977 0.0027 0.0101 0.0002 -0.0303 -0.0008 0.0007 0.0054 -0.0143 7. (1.99182) BD ( 2) C 5 - O 7 ( 34.18%) 0.5847* C 5 s( 0.11%)p99.99( 99.76%)d 1.18( 0.13%) 0.0000 0.0331 0.0023 0.0002 0.0165 -0.0001 0.0224 -0.0028 0.9963 -0.0653 -0.0007 0.0285 -0.0221 0.0011 -0.0016 ( 65.82%) 0.8113* O 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 -0.0039 0.0011 0.0000 0.0190 0.0005 0.0066 -0.0004 0.9992 0.0084 0.0003 -0.0265 0.0213 -0.0008 0.0010 8. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99941) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99991) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99102) LP ( 1) O 7 s( 76.08%)p 0.31( 23.91%)d 0.00( 0.01%) -0.0002 0.8722 0.0103 -0.0002 0.4296 0.0008 -0.2336 -0.0012 -0.0032 0.0000 0.0031 0.0001 0.0002 -0.0031 0.0057 12. (1.94480) LP ( 2) O 7 s( 1.14%)p86.74( 98.81%)d 0.04( 0.05%) 0.0000 0.1067 0.0016 0.0007 -0.6331 0.0041 -0.7661 0.0041 0.0175 -0.0004 0.0037 -0.0008 0.0000 0.0223 -0.0006 13. (0.00215) RY*( 1) C 1 s( 0.54%)p99.99( 93.60%)d10.84( 5.86%) 0.0000 -0.0021 0.0717 -0.0160 0.0007 -0.6835 0.0127 0.6681 0.0031 -0.1498 0.0682 -0.0002 0.0081 -0.2310 -0.0218 14. (0.00062) RY*( 2) C 1 s( 29.65%)p 1.72( 51.06%)d 0.65( 19.29%) 0.0000 -0.0075 0.5445 -0.0061 0.0081 -0.4001 0.0078 -0.5426 -0.0003 0.2367 0.2994 0.1202 0.0779 -0.2829 0.0525 15. (0.00030) RY*( 3) C 1 s( 0.15%)p99.99( 35.59%)d99.99( 64.26%) 0.0000 -0.0029 0.0390 -0.0031 0.0081 -0.1622 0.0022 -0.2663 -0.0152 -0.5083 0.0075 -0.7285 -0.3033 0.0310 0.1377 16. (0.00014) RY*( 4) C 1 s( 8.64%)p 4.61( 39.85%)d 5.96( 51.51%) 0.0000 0.0070 0.2703 0.1156 -0.0197 0.5186 0.0031 0.3521 -0.0065 0.0715 0.5809 -0.2556 -0.0430 -0.3235 0.0760 17. (0.00004) RY*( 5) C 1 s( 38.37%)p 0.32( 12.33%)d 1.28( 49.29%) 18. (0.00000) RY*( 6) C 1 s( 86.47%)p 0.05( 4.54%)d 0.10( 8.99%) 19. (0.00000) RY*( 7) C 1 s( 5.68%)p 9.28( 52.71%)d 7.33( 41.61%) 20. (0.00000) RY*( 8) C 1 s( 0.23%)p21.75( 5.06%)d99.99( 94.71%) 21. (0.00000) RY*( 9) C 1 s( 29.26%)p 0.15( 4.44%)d 2.27( 66.30%) 22. (0.00000) RY*(10) C 1 s( 1.00%)p 1.01( 1.01%)d97.79( 97.99%) 23. (0.00138) RY*( 1) H 2 s( 99.39%)p 0.01( 0.61%) -0.0011 0.9969 0.0396 0.0371 -0.0563 24. (0.00009) RY*( 2) H 2 s( 0.20%)p99.99( 99.80%) 25. (0.00006) RY*( 3) H 2 s( 0.40%)p99.99( 99.60%) 26. (0.00001) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 27. (0.00073) RY*( 1) H 3 s( 94.89%)p 0.05( 5.11%) -0.0010 0.9741 0.2136 0.0482 0.0562 28. (0.00008) RY*( 2) H 3 s( 4.77%)p19.96( 95.23%) 29. (0.00009) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 30. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 31. (0.00141) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0012 0.9933 0.0665 0.0628 -0.0708 32. (0.00010) RY*( 2) H 4 s( 1.29%)p76.48( 98.71%) 33. (0.00007) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 35. (0.00543) RY*( 1) C 5 s( 6.23%)p13.22( 82.44%)d 1.82( 11.33%) 0.0000 0.0310 0.2409 -0.0577 0.0541 -0.8443 -0.0069 0.3280 0.0005 0.0302 0.0051 -0.0164 -0.0053 0.3345 -0.0325 36. (0.00320) RY*( 2) C 5 s( 4.84%)p11.42( 55.26%)d 8.25( 39.90%) 0.0000 0.0036 0.2125 -0.0569 -0.0024 0.1363 -0.0269 0.7266 0.0067 0.0724 -0.3218 0.0088 -0.0056 -0.5395 -0.0653 37. (0.00194) RY*( 3) C 5 s( 0.02%)p99.99( 73.69%)d99.99( 26.30%) 0.0000 0.0018 0.0051 0.0112 0.0000 0.0249 0.0018 -0.0501 0.0700 0.8537 0.0480 -0.5077 -0.0151 0.0121 0.0503 38. (0.00093) RY*( 4) C 5 s( 21.58%)p 1.38( 29.77%)d 2.25( 48.65%) 0.0000 0.0057 0.4639 0.0233 0.0224 -0.3028 -0.0300 -0.4505 -0.0020 -0.0415 0.2323 -0.0257 0.0576 -0.6527 0.0502 39. (0.00010) RY*( 5) C 5 s( 63.77%)p 0.17( 10.54%)d 0.40( 25.69%) 0.0000 -0.0047 0.7672 0.2216 -0.0044 0.3087 -0.0041 -0.0978 -0.0040 -0.0213 -0.2976 -0.0027 -0.0245 0.3822 0.1472 40. (0.00007) RY*( 6) C 5 s( 17.87%)p 0.95( 17.02%)d 3.64( 65.11%) 41. (0.00000) RY*( 7) C 5 s( 0.18%)p99.99( 25.47%)d99.99( 74.35%) 42. (0.00000) RY*( 8) C 5 s( 0.10%)p 1.08( 0.11%)d99.99( 99.80%) 43. (0.00000) RY*( 9) C 5 s( 83.91%)p 0.06( 4.66%)d 0.14( 11.43%) 44. (0.00000) RY*(10) C 5 s( 1.52%)p 0.93( 1.41%)d63.90( 97.07%) 45. (0.00249) RY*( 1) H 6 s( 99.70%)p 0.00( 0.30%) -0.0070 0.9985 0.0068 0.0445 -0.0311 46. (0.00013) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0030 0.0033 -0.9822 0.1527 0.1096 47. (0.00005) RY*( 3) H 6 s( 0.10%)p99.99( 99.90%) 48. (0.00002) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 49. (0.00183) RY*( 1) O 7 s( 0.36%)p99.99( 96.86%)d 7.76( 2.79%) 0.0000 -0.0022 0.0465 0.0377 0.0032 0.6507 -0.0002 0.7365 0.0001 -0.0529 -0.0522 -0.0026 0.0005 -0.1584 0.0064 50. (0.00010) RY*( 2) O 7 s( 57.65%)p 0.67( 38.77%)d 0.06( 3.58%) 51. (0.00003) RY*( 3) O 7 s( 10.52%)p 5.80( 61.03%)d 2.71( 28.45%) 52. (0.00004) RY*( 4) O 7 s( 14.06%)p 4.67( 65.63%)d 1.45( 20.31%) 53. (0.00000) RY*( 5) O 7 s( 95.00%)p 0.03( 3.20%)d 0.02( 1.80%) 54. (0.00000) RY*( 6) O 7 s( 16.59%)p 0.99( 16.43%)d 4.04( 66.98%) 55. (0.00000) RY*( 7) O 7 s( 1.09%)p 9.18( 10.02%)d81.39( 88.89%) 56. (0.00000) RY*( 8) O 7 s( 0.02%)p24.50( 0.53%)d99.99( 99.45%) 57. (0.00001) RY*( 9) O 7 s( 4.06%)p 1.42( 5.75%)d22.23( 90.20%) 58. (0.00000) RY*(10) O 7 s( 0.58%)p 3.75( 2.16%)d99.99( 97.26%) 59. (0.00490) BD*( 1) C 1 - H 2 ( 36.61%) 0.6051* C 1 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0000 0.5105 0.0028 -0.0001 0.1205 -0.0107 -0.7446 0.0029 -0.4121 0.0047 -0.0040 -0.0032 0.0143 -0.0130 -0.0028 ( 63.39%) -0.7961* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 -0.0040 0.0183 0.0100 60. (0.00666) BD*( 1) C 1 - H 3 ( 37.28%) 0.6106* C 1 s( 24.79%)p 3.03( 75.16%)d 0.00( 0.05%) 0.0000 -0.4979 -0.0017 0.0002 0.2599 0.0085 0.1508 0.0080 -0.8131 0.0046 -0.0014 0.0088 0.0039 -0.0014 -0.0190 ( 62.72%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 -0.0071 -0.0051 0.0197 61. (0.00801) BD*( 1) C 1 - H 4 ( 38.18%) 0.6179* C 1 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0001 -0.4941 -0.0019 0.0002 0.6073 0.0077 -0.4672 0.0106 0.4100 0.0002 0.0154 -0.0109 0.0113 -0.0021 0.0041 ( 61.82%) -0.7863* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0160 0.0100 -0.0106 62. (0.02242) BD*( 1) C 1 - C 5 ( 48.32%) 0.6951* C 1 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) -0.0002 -0.4972 0.0098 -0.0005 -0.7403 -0.0079 -0.4514 -0.0019 -0.0162 -0.0016 -0.0191 -0.0015 -0.0007 -0.0073 0.0100 ( 51.68%) -0.7189* C 5 s( 34.44%)p 1.90( 65.50%)d 0.00( 0.06%) -0.0001 -0.5868 -0.0039 -0.0017 0.7064 0.0136 0.3948 0.0006 -0.0010 0.0007 -0.0178 -0.0004 -0.0004 -0.0143 0.0089 63. (0.03083) BD*( 1) C 5 - H 6 ( 39.55%) 0.6289* C 5 s( 36.78%)p 1.72( 63.15%)d 0.00( 0.07%) 0.0001 -0.6063 -0.0161 -0.0004 -0.0607 -0.0145 -0.7912 0.0004 0.0390 -0.0006 0.0007 0.0000 0.0029 0.0251 0.0094 ( 60.45%) -0.7775* H 6 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0083 0.0006 0.0253 -0.0024 64. (0.01048) BD*( 1) C 5 - O 7 ( 62.91%) 0.7931* C 5 s( 28.66%)p 2.48( 71.23%)d 0.00( 0.11%) 0.0001 0.5344 -0.0326 -0.0035 0.7019 0.0530 -0.4645 -0.0258 -0.0189 -0.0005 -0.0301 -0.0022 0.0006 0.0086 -0.0115 ( 37.09%) -0.6090* O 7 s( 22.86%)p 3.37( 77.02%)d 0.01( 0.12%) 0.0000 0.4772 -0.0306 0.0002 -0.6425 0.0031 0.5977 0.0027 0.0101 0.0002 -0.0303 -0.0008 0.0007 0.0054 -0.0143 65. (0.04512) BD*( 2) C 5 - O 7 ( 65.82%) 0.8113* C 5 s( 0.11%)p99.99( 99.76%)d 1.18( 0.13%) 0.0000 0.0331 0.0023 0.0002 0.0165 -0.0001 0.0224 -0.0028 0.9963 -0.0653 -0.0007 0.0285 -0.0221 0.0011 -0.0016 ( 34.18%) -0.5847* O 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 -0.0039 0.0011 0.0000 0.0190 0.0005 0.0066 -0.0004 0.9992 0.0084 0.0003 -0.0265 0.0213 -0.0008 0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) C 1 - H 4 118.4 142.1 118.2 143.4 1.2 -- -- -- 4. BD ( 1) C 1 - C 5 89.0 30.4 -- -- -- 90.0 208.8 1.9 5. BD ( 1) C 5 - H 6 94.3 90.2 92.8 84.6 5.8 -- -- -- 6. BD ( 1) C 5 - O 7 91.1 321.2 91.2 327.0 5.8 89.3 136.8 4.4 7. BD ( 2) C 5 - O 7 91.1 321.2 1.6 50.1 91.1 178.8 197.7 90.5 12. LP ( 2) O 7 -- -- 89.0 230.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 35. RY*( 1) C 5 0.54 1.34 0.024 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 5 - H 6 1.95 1.01 0.040 1. BD ( 1) C 1 - H 2 / 64. BD*( 1) C 5 - O 7 1.01 0.80 0.025 1. BD ( 1) C 1 - H 2 / 65. BD*( 2) C 5 - O 7 1.39 0.46 0.023 2. BD ( 1) C 1 - H 3 / 37. RY*( 3) C 5 0.90 1.42 0.032 2. BD ( 1) C 1 - H 3 / 65. BD*( 2) C 5 - O 7 4.86 0.47 0.043 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 5 - O 7 2.11 0.81 0.037 3. BD ( 1) C 1 - H 4 / 65. BD*( 2) C 5 - O 7 1.60 0.47 0.025 4. BD ( 1) C 1 - C 5 / 49. RY*( 1) O 7 0.90 1.69 0.035 4. BD ( 1) C 1 - C 5 / 60. BD*( 1) C 1 - H 3 0.52 1.10 0.021 5. BD ( 1) C 5 - H 6 / 13. RY*( 1) C 1 0.90 1.32 0.031 5. BD ( 1) C 5 - H 6 / 49. RY*( 1) O 7 0.57 1.66 0.027 5. BD ( 1) C 5 - H 6 / 59. BD*( 1) C 1 - H 2 1.08 1.09 0.031 5. BD ( 1) C 5 - H 6 / 64. BD*( 1) C 5 - O 7 1.10 0.88 0.028 6. BD ( 1) C 5 - O 7 / 61. BD*( 1) C 1 - H 4 0.96 1.24 0.031 7. BD ( 2) C 5 - O 7 / 60. BD*( 1) C 1 - H 3 2.10 0.80 0.036 7. BD ( 2) C 5 - O 7 / 61. BD*( 1) C 1 - H 4 0.62 0.79 0.020 8. CR ( 1) C 1 / 23. RY*( 1) H 2 0.55 10.70 0.069 8. CR ( 1) C 1 / 36. RY*( 2) C 5 0.51 11.48 0.069 9. CR ( 1) C 5 / 14. RY*( 2) C 1 0.67 11.26 0.078 9. CR ( 1) C 5 / 45. RY*( 1) H 6 0.60 10.74 0.071 9. CR ( 1) C 5 / 64. BD*( 1) C 5 - O 7 1.26 10.49 0.103 10. CR ( 1) O 7 / 35. RY*( 1) C 5 1.74 19.78 0.166 11. LP ( 1) O 7 / 35. RY*( 1) C 5 4.02 1.60 0.072 11. LP ( 1) O 7 / 36. RY*( 2) C 5 0.68 2.19 0.034 11. LP ( 1) O 7 / 63. BD*( 1) C 5 - H 6 1.71 1.27 0.042 12. LP ( 2) O 7 / 36. RY*( 2) C 5 1.37 1.67 0.043 12. LP ( 2) O 7 / 61. BD*( 1) C 1 - H 4 0.75 0.73 0.021 12. LP ( 2) O 7 / 62. BD*( 1) C 1 - C 5 6.86 0.61 0.058 12. LP ( 2) O 7 / 63. BD*( 1) C 5 - H 6 9.07 0.75 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.98397 -0.52369 63(v),65(v),64(v),35(v) 2. BD ( 1) C 1 - H 3 1.96825 -0.52974 65(v),37(v) 3. BD ( 1) C 1 - H 4 1.98321 -0.52865 64(v),65(v) 4. BD ( 1) C 1 - C 5 1.99654 -0.62996 49(v),60(g) 5. BD ( 1) C 5 - H 6 1.99360 -0.59857 64(g),59(v),13(v),49(v) 6. BD ( 1) C 5 - O 7 1.99598 -0.76449 61(v) 7. BD ( 2) C 5 - O 7 1.99182 -0.32228 60(v),61(v) 8. CR ( 1) C 1 1.99942 -10.06882 23(v),36(v) 9. CR ( 1) C 5 1.99941 -10.20738 64(g),14(v),45(v) 10. CR ( 1) O 7 1.99991 -18.96256 35(v) 11. LP ( 1) O 7 1.99102 -0.78361 35(v),63(v),36(v) 12. LP ( 2) O 7 1.94480 -0.26034 63(v),62(v),36(v),61(r) 13. RY*( 1) C 1 0.00215 0.71701 14. RY*( 2) C 1 0.00062 1.05587 15. RY*( 3) C 1 0.00030 1.64257 16. RY*( 4) C 1 0.00014 1.55109 17. RY*( 5) C 1 0.00004 2.38381 18. RY*( 6) C 1 0.00000 3.32008 19. RY*( 7) C 1 0.00000 1.39190 20. RY*( 8) C 1 0.00000 2.29479 21. RY*( 9) C 1 0.00000 2.02941 22. RY*( 10) C 1 0.00000 2.28451 23. RY*( 1) H 2 0.00138 0.63310 24. RY*( 2) H 2 0.00009 2.28924 25. RY*( 3) H 2 0.00006 2.32533 26. RY*( 4) H 2 0.00001 3.03106 27. RY*( 1) H 3 0.00073 0.70661 28. RY*( 2) H 3 0.00008 2.21986 29. RY*( 3) H 3 0.00009 2.32273 30. RY*( 4) H 3 0.00000 3.00611 31. RY*( 1) H 4 0.00141 0.63396 32. RY*( 2) H 4 0.00010 2.26928 33. RY*( 3) H 4 0.00007 2.29919 34. RY*( 4) H 4 0.00001 3.04027 35. RY*( 1) C 5 0.00543 0.81886 36. RY*( 2) C 5 0.00320 1.41058 37. RY*( 3) C 5 0.00194 0.89349 38. RY*( 4) C 5 0.00093 1.51588 39. RY*( 5) C 5 0.00010 1.25778 40. RY*( 6) C 5 0.00007 2.16171 41. RY*( 7) C 5 0.00000 1.53336 42. RY*( 8) C 5 0.00000 1.89337 43. RY*( 9) C 5 0.00000 3.75155 44. RY*( 10) C 5 0.00000 2.12752 45. RY*( 1) H 6 0.00249 0.53004 46. RY*( 2) H 6 0.00013 2.34147 47. RY*( 3) H 6 0.00005 2.19078 48. RY*( 4) H 6 0.00002 2.97357 49. RY*( 1) O 7 0.00183 1.05944 50. RY*( 2) O 7 0.00010 1.41326 51. RY*( 3) O 7 0.00003 1.51993 52. RY*( 4) O 7 0.00004 1.27229 53. RY*( 5) O 7 0.00000 3.42079 54. RY*( 6) O 7 0.00000 1.73886 55. RY*( 7) O 7 0.00000 1.84356 56. RY*( 8) O 7 0.00000 1.88760 57. RY*( 9) O 7 0.00001 2.09107 58. RY*( 10) O 7 0.00000 2.01867 59. BD*( 1) C 1 - H 2 0.00490 0.48909 60. BD*( 1) C 1 - H 3 0.00666 0.47400 61. BD*( 1) C 1 - H 4 0.00801 0.47243 62. BD*( 1) C 1 - C 5 0.02242 0.34654 63. BD*( 1) C 5 - H 6 0.03083 0.48669 64. BD*( 1) C 5 - O 7 0.01048 0.28008 65. BD*( 2) C 5 - O 7 0.04512 -0.06154 ------------------------------- Total Lewis 23.84792 ( 99.3663%) Valence non-Lewis 0.12844 ( 0.5352%) Rydberg non-Lewis 0.02364 ( 0.0985%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 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 -0.010717851 0.024078273 -0.031328675 2 1 0.008938774 -0.010050621 -0.003771732 3 1 0.007091895 0.008492014 0.014821293 4 1 -0.016929776 -0.001418423 0.008880198 5 6 0.161158809 -0.101859462 -0.049053765 6 1 -0.003186687 0.016989827 -0.013907842 7 8 -0.146355164 0.063768392 0.074360523 ------------------------------------------------------------------- Cartesian Forces: Max 0.161158809 RMS 0.058895622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174278217 RMS 0.040496913 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00302 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22019 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 RFO step: Lambda=-7.58174482D-02 EMin= 2.36824077D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.04931368 RMS(Int)= 0.01513880 Iteration 2 RMS(Cart)= 0.01427817 RMS(Int)= 0.00033976 Iteration 3 RMS(Cart)= 0.00007959 RMS(Int)= 0.00033412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01335 0.00000 0.02176 0.02176 2.04376 R2 2.02201 0.01841 0.00000 0.03000 0.03000 2.05201 R3 2.02201 0.01856 0.00000 0.03024 0.03024 2.05224 R4 2.91018 -0.02016 0.00000 -0.04078 -0.04078 2.86939 R5 2.02201 0.01645 0.00000 0.02681 0.02681 2.04882 R6 2.70231 -0.17428 0.00000 -0.26199 -0.26199 2.44032 A1 1.91063 0.00018 0.00000 -0.00234 -0.00239 1.90824 A2 1.91063 0.00188 0.00000 0.00934 0.00938 1.92001 A3 1.91063 -0.00495 0.00000 -0.01501 -0.01501 1.89562 A4 1.91063 -0.00375 0.00000 -0.01224 -0.01225 1.89838 A5 1.91063 0.00065 0.00000 0.00025 0.00021 1.91085 A6 1.91063 0.00599 0.00000 0.02000 0.02001 1.93064 A7 2.09440 -0.00290 0.00000 0.00422 0.00334 2.09773 A8 1.93260 0.03633 0.00000 0.09098 0.09010 2.02270 A9 2.24829 -0.03222 0.00000 -0.08643 -0.08731 2.16099 D1 2.52006 0.00551 0.00000 0.04183 0.04181 2.56187 D2 -0.49842 -0.00147 0.00000 -0.01987 -0.01993 -0.51835 D3 -1.66873 0.00309 0.00000 0.02993 0.02996 -1.63877 D4 1.59598 -0.00388 0.00000 -0.03178 -0.03178 1.56420 D5 0.42566 0.00256 0.00000 0.02734 0.02738 0.45305 D6 -2.59281 -0.00441 0.00000 -0.03437 -0.03436 -2.62717 Item Value Threshold Converged? Maximum Force 0.174278 0.000450 NO RMS Force 0.040497 0.000300 NO Maximum Displacement 0.162028 0.001800 NO RMS Displacement 0.057520 0.001200 NO Predicted change in Energy=-3.879198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849264 -1.180045 2.254010 2 1 0 -3.382318 -2.145791 2.116288 3 1 0 -3.352351 -0.652496 3.062649 4 1 0 -4.896680 -1.307038 2.511277 5 6 0 -3.707107 -0.385245 0.968056 6 1 0 -4.483700 0.309060 0.667545 7 8 0 -2.662988 -0.648187 0.255110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081513 0.000000 3 H 1.085876 1.768170 0.000000 4 H 1.086000 1.775617 1.765613 0.000000 5 C 1.518418 2.126840 2.141166 2.155532 0.000000 6 H 2.266454 3.055846 2.817989 2.486297 1.084188 7 O 2.384475 2.494842 2.890936 3.242492 1.291362 6 7 6 H 0.000000 7 O 2.097955 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.155568 -0.167188 -0.003240 2 1 0 -1.081113 -1.109454 -0.528847 3 1 0 -1.480844 -0.349167 1.016664 4 1 0 -1.882161 0.474786 -0.492453 5 6 0 0.213626 0.489081 0.011326 6 1 0 0.300996 1.569112 -0.025601 7 8 0 1.224347 -0.314580 -0.002284 --------------------------------------------------------------------- Rotational constants (GHZ): 48.6688013 10.3508586 9.0135715 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.3852194297 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.28D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.002771 -0.000792 0.016922 Ang= -1.97 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=3221787. 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) = -153.823155156 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0104 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 -0.012129249 0.011897568 -0.011324314 2 1 0.004429153 -0.004358575 -0.000367208 3 1 0.002414796 0.003056204 0.006057033 4 1 -0.005563754 -0.000558842 0.004771790 5 6 0.096879015 -0.053770487 -0.035638628 6 1 -0.004271242 0.010681507 -0.005195724 7 8 -0.081758719 0.033052626 0.041697051 ------------------------------------------------------------------- Cartesian Forces: Max 0.096879015 RMS 0.033653288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095855910 RMS 0.022467163 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.51D-02 DEPred=-3.88D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2909D-01 Trust test= 1.16D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.07119 0.07318 0.15927 Eigenvalues --- 0.16000 0.16000 0.16397 0.19507 0.28731 Eigenvalues --- 0.32414 0.37230 0.37230 0.37357 0.37790 RFO step: Lambda=-9.63893910D-03 EMin= 2.36807793D-03 Quartic linear search produced a step of 0.62175. Iteration 1 RMS(Cart)= 0.07880723 RMS(Int)= 0.05875087 Iteration 2 RMS(Cart)= 0.04068337 RMS(Int)= 0.02134389 Iteration 3 RMS(Cart)= 0.00236113 RMS(Int)= 0.02115802 Iteration 4 RMS(Cart)= 0.00009705 RMS(Int)= 0.02115782 Iteration 5 RMS(Cart)= 0.00000549 RMS(Int)= 0.02115782 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.02115782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04376 0.00585 0.01353 -0.00247 0.01106 2.05482 R2 2.05201 0.00710 0.01865 -0.00756 0.01109 2.06310 R3 2.05224 0.00656 0.01880 -0.01017 0.00863 2.06087 R4 2.86939 -0.00497 -0.02536 0.03096 0.00560 2.87500 R5 2.04882 0.01134 0.01667 0.01468 0.03135 2.08016 R6 2.44032 -0.09586 -0.16289 -0.05576 -0.21865 2.22167 A1 1.90824 -0.00093 -0.00149 -0.00468 -0.00621 1.90203 A2 1.92001 0.00018 0.00583 -0.01473 -0.00898 1.91103 A3 1.89562 -0.00103 -0.00933 0.02052 0.01112 1.90674 A4 1.89838 -0.00273 -0.00762 -0.00361 -0.01125 1.88713 A5 1.91085 0.00018 0.00013 0.00030 0.00040 1.91125 A6 1.93064 0.00430 0.01244 0.00211 0.01450 1.94514 A7 2.09773 -0.00840 0.00208 -0.07995 -0.12749 1.97025 A8 2.02270 0.02631 0.05602 0.03248 0.04018 2.06288 A9 2.16099 -0.01765 -0.05428 0.01042 -0.10575 2.05523 D1 2.56187 0.00353 0.02600 -0.32688 -0.28951 2.27236 D2 -0.51835 -0.00039 -0.01239 0.31658 0.29285 -0.22550 D3 -1.63877 0.00190 0.01863 -0.32016 -0.29016 -1.92893 D4 1.56420 -0.00202 -0.01976 0.32330 0.29220 1.85640 D5 0.45305 0.00132 0.01702 -0.32313 -0.29477 0.15828 D6 -2.62717 -0.00260 -0.02136 0.32034 0.28759 -2.33958 Item Value Threshold Converged? Maximum Force 0.095856 0.000450 NO RMS Force 0.022467 0.000300 NO Maximum Displacement 0.245957 0.001800 NO RMS Displacement 0.110660 0.001200 NO Predicted change in Energy=-1.424055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828849 -1.155773 2.251875 2 1 0 -3.382882 -2.135381 2.097476 3 1 0 -3.369945 -0.690602 3.126477 4 1 0 -4.895691 -1.268415 2.448070 5 6 0 -3.576952 -0.291123 1.025688 6 1 0 -4.490215 0.194941 0.649656 7 8 0 -2.789875 -0.663390 0.235693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087363 0.000000 3 H 1.091744 1.773809 0.000000 4 H 1.090565 1.778521 1.766920 0.000000 5 C 1.521383 2.141887 2.148430 2.171944 0.000000 6 H 2.197485 2.958508 2.858992 2.353744 1.100776 7 O 2.320969 2.446354 2.948534 3.113699 1.175655 6 7 6 H 0.000000 7 O 1.949167 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.142260 -0.135880 -0.016678 2 1 0 -1.087747 -1.122168 -0.471235 3 1 0 -1.599477 -0.224786 0.970720 4 1 0 -1.774050 0.511279 -0.626070 5 6 0 0.262924 0.430228 0.123270 6 1 0 0.353315 1.453898 -0.271239 7 8 0 1.172997 -0.298039 -0.030217 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9073272 10.7457496 9.5744250 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7439437672 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.34D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.013062 0.005562 0.012932 Ang= 2.20 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=3221787. 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) = -153.812864960 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0078 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 0.006978503 0.016199420 0.017015662 2 1 0.003686724 -0.000511358 -0.001155896 3 1 -0.000620051 -0.002225609 0.007387592 4 1 -0.002812558 0.002956745 -0.000175402 5 6 -0.075339602 -0.049226460 0.019638828 6 1 -0.000449910 0.031087783 0.006127257 7 8 0.068556894 0.001719479 -0.048838040 ------------------------------------------------------------------- Cartesian Forces: Max 0.075339602 RMS 0.028677002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078170268 RMS 0.021639715 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.03D-02 DEPred=-1.42D-02 R=-7.23D-01 Trust test=-7.23D-01 RLast= 7.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62489. Iteration 1 RMS(Cart)= 0.07218064 RMS(Int)= 0.01096639 Iteration 2 RMS(Cart)= 0.00931075 RMS(Int)= 0.00472275 Iteration 3 RMS(Cart)= 0.00005710 RMS(Int)= 0.00472244 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00472244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00214 -0.00691 0.00000 -0.00691 2.04791 R2 2.06310 0.00471 -0.00693 0.00000 -0.00693 2.05617 R3 2.06087 0.00241 -0.00539 0.00000 -0.00539 2.05548 R4 2.87500 0.00807 -0.00350 0.00000 -0.00350 2.87150 R5 2.08016 0.01201 -0.01959 0.00000 -0.01959 2.06058 R6 2.22167 0.07817 0.13664 0.00000 0.13664 2.35830 A1 1.90203 -0.00254 0.00388 0.00000 0.00388 1.90592 A2 1.91103 0.00373 0.00561 0.00000 0.00564 1.91667 A3 1.90674 -0.00352 -0.00695 0.00000 -0.00694 1.89981 A4 1.88713 -0.00292 0.00703 0.00000 0.00703 1.89416 A5 1.91125 0.00981 -0.00025 0.00000 -0.00025 1.91100 A6 1.94514 -0.00451 -0.00906 0.00000 -0.00905 1.93610 A7 1.97025 0.01014 0.07966 0.00000 0.09187 2.06212 A8 2.06288 0.02952 -0.02511 0.00000 -0.01289 2.04999 A9 2.05523 -0.00984 0.06608 0.00000 0.07885 2.13408 D1 2.27236 0.01928 0.18091 0.00000 0.17981 2.45217 D2 -0.22550 -0.01946 -0.18300 0.00000 -0.18191 -0.40741 D3 -1.92893 0.01995 0.18132 0.00000 0.18022 -1.74870 D4 1.85640 -0.01879 -0.18259 0.00000 -0.18150 1.67490 D5 0.15828 0.01987 0.18420 0.00000 0.18311 0.34139 D6 -2.33958 -0.01887 -0.17971 0.00000 -0.17861 -2.51819 Item Value Threshold Converged? Maximum Force 0.078170 0.000450 NO RMS Force 0.021640 0.000300 NO Maximum Displacement 0.151840 0.001800 NO RMS Displacement 0.070337 0.001200 NO Predicted change in Energy=-6.720122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.841866 -1.172268 2.255587 2 1 0 -3.380772 -2.142547 2.112852 3 1 0 -3.360977 -0.666896 3.090605 4 1 0 -4.897226 -1.296117 2.487953 5 6 0 -3.657303 -0.350171 0.991046 6 1 0 -4.486648 0.274496 0.657922 7 8 0 -2.709617 -0.656239 0.238971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083708 0.000000 3 H 1.088077 1.770294 0.000000 4 H 1.087712 1.776733 1.766118 0.000000 5 C 1.519530 2.132494 2.143892 2.161702 0.000000 6 H 2.249756 3.030162 2.841004 2.446306 1.090410 7 O 2.369602 2.484148 2.925098 3.202030 1.247959 6 7 6 H 0.000000 7 O 2.049299 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.154732 -0.154910 -0.008630 2 1 0 -1.087114 -1.116800 -0.503217 3 1 0 -1.533996 -0.297627 1.001174 4 1 0 -1.844281 0.489870 -0.548905 5 6 0 0.231709 0.463903 0.053213 6 1 0 0.324330 1.536771 -0.118162 7 8 0 1.209900 -0.308272 -0.012298 --------------------------------------------------------------------- Rotational constants (GHZ): 50.8793073 10.4362039 9.1671480 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1515571261 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.99D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005685 0.002354 0.004940 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007600 -0.003160 -0.007952 Ang= -1.31 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.827468462 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 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 -0.004833176 0.014473501 -0.002613732 2 1 0.004115746 -0.002857252 -0.000754830 3 1 0.001327949 0.001162253 0.006557494 4 1 -0.004594740 0.000721443 0.002876331 5 6 0.040180467 -0.058698903 -0.029073038 6 1 -0.001388104 0.016046418 -0.000339318 7 8 -0.034808143 0.029152540 0.023347094 ------------------------------------------------------------------- Cartesian Forces: Max 0.058698903 RMS 0.020831219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047652785 RMS 0.013202152 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02271 0.07080 0.07285 0.15438 Eigenvalues --- 0.15997 0.16040 0.16686 0.19426 0.28287 Eigenvalues --- 0.35931 0.37230 0.37231 0.37909 0.44926 RFO step: Lambda=-2.64700113D-02 EMin= 2.36804560D-03 Quartic linear search produced a step of 0.00612. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.07771158 RMS(Int)= 0.01740972 Iteration 2 RMS(Cart)= 0.01415871 RMS(Int)= 0.00837826 Iteration 3 RMS(Cart)= 0.00012782 RMS(Int)= 0.00837732 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00837732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04791 0.00441 0.00003 0.01051 0.01053 2.05844 R2 2.05617 0.00616 0.00003 0.01128 0.01131 2.06748 R3 2.05548 0.00499 0.00002 0.00598 0.00600 2.06148 R4 2.87150 -0.00177 0.00001 0.01635 0.01636 2.88786 R5 2.06058 0.01035 0.00007 0.03988 0.03995 2.10053 R6 2.35830 -0.04765 -0.00050 -0.18857 -0.18907 2.16923 A1 1.90592 -0.00141 -0.00001 -0.01409 -0.01415 1.89177 A2 1.91667 0.00154 -0.00002 0.00106 0.00099 1.91765 A3 1.89981 -0.00207 0.00003 0.00448 0.00445 1.90426 A4 1.89416 -0.00275 -0.00003 -0.01943 -0.01950 1.87466 A5 1.91100 0.00358 0.00000 0.01872 0.01867 1.92967 A6 1.93610 0.00110 0.00003 0.00895 0.00892 1.94502 A7 2.06212 -0.00454 -0.00022 -0.03242 -0.05477 2.00735 A8 2.04999 0.02375 0.00017 0.14698 0.12503 2.17502 A9 2.13408 -0.01431 -0.00016 -0.01412 -0.03649 2.09759 D1 2.45217 0.00890 -0.00067 0.19929 0.19807 2.65024 D2 -0.40741 -0.00692 0.00068 -0.17165 -0.17041 -0.57782 D3 -1.74870 0.00807 -0.00067 0.19591 0.19468 -1.55402 D4 1.67490 -0.00775 0.00068 -0.17503 -0.17381 1.50110 D5 0.34139 0.00765 -0.00068 0.18945 0.18821 0.52960 D6 -2.51819 -0.00817 0.00067 -0.18149 -0.18027 -2.69846 Item Value Threshold Converged? Maximum Force 0.047653 0.000450 NO RMS Force 0.013202 0.000300 NO Maximum Displacement 0.185915 0.001800 NO RMS Displacement 0.076107 0.001200 NO Predicted change in Energy=-1.724287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846063 -1.189542 2.246901 2 1 0 -3.387637 -2.174930 2.173470 3 1 0 -3.365657 -0.645498 3.065556 4 1 0 -4.902973 -1.289989 2.497670 5 6 0 -3.653705 -0.448552 0.924294 6 1 0 -4.439064 0.301493 0.687250 7 8 0 -2.739310 -0.562724 0.239794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089282 0.000000 3 H 1.094061 1.770724 0.000000 4 H 1.090887 1.784508 1.761024 0.000000 5 C 1.528188 2.147466 2.169508 2.178118 0.000000 6 H 2.237711 3.073600 2.775849 2.454720 1.111551 7 O 2.376191 2.599738 2.895530 3.210663 1.147909 6 7 6 H 0.000000 7 O 1.958636 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170043 -0.126778 -0.001134 2 1 0 -1.215852 -1.077134 -0.531473 3 1 0 -1.508696 -0.288338 1.026572 4 1 0 -1.853504 0.588088 -0.461443 5 6 0 0.269336 0.386325 -0.017552 6 1 0 0.374829 1.491745 0.032100 7 8 0 1.200933 -0.283956 0.005795 --------------------------------------------------------------------- Rotational constants (GHZ): 58.4860325 10.3224887 9.2784557 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7303715160 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.24D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.009383 -0.003461 0.010151 Ang= -1.63 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=3221787. 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) = -153.827316917 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0075 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 -0.003468672 -0.002630860 -0.005257517 2 1 0.001991222 -0.002108836 0.001212099 3 1 0.001554997 0.002586079 -0.000726711 4 1 -0.002201154 -0.000084327 0.000048704 5 6 -0.090433957 0.018362718 0.080371939 6 1 -0.007792363 0.001573390 0.000568753 7 8 0.100349926 -0.017698163 -0.076217268 ------------------------------------------------------------------- Cartesian Forces: Max 0.100349926 RMS 0.038607936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127145017 RMS 0.027879769 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.52D-04 DEPred=-1.72D-02 R=-8.79D-03 Trust test=-8.79D-03 RLast= 5.13D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48371. Iteration 1 RMS(Cart)= 0.03564807 RMS(Int)= 0.00405905 Iteration 2 RMS(Cart)= 0.00328358 RMS(Int)= 0.00198916 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00198913 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00266 -0.00510 0.00000 -0.00510 2.05335 R2 2.06748 0.00143 -0.00547 0.00000 -0.00547 2.06201 R3 2.06148 0.00215 -0.00290 0.00000 -0.00290 2.05858 R4 2.88786 -0.00274 -0.00791 0.00000 -0.00791 2.87994 R5 2.10053 0.00645 -0.01932 0.00000 -0.01932 2.08120 R6 2.16923 0.12715 0.09145 0.00000 0.09145 2.26069 A1 1.89177 0.00034 0.00684 0.00000 0.00685 1.89862 A2 1.91765 0.00019 -0.00048 0.00000 -0.00046 1.91719 A3 1.90426 0.00234 -0.00215 0.00000 -0.00214 1.90212 A4 1.87466 0.00170 0.00943 0.00000 0.00945 1.88410 A5 1.92967 -0.00463 -0.00903 0.00000 -0.00902 1.92065 A6 1.94502 0.00004 -0.00432 0.00000 -0.00430 1.94072 A7 2.00735 -0.00327 0.02649 0.00000 0.03175 2.03909 A8 2.17502 -0.00116 -0.06048 0.00000 -0.05523 2.11979 A9 2.09759 0.00471 0.01765 0.00000 0.02293 2.12051 D1 2.65024 -0.00071 -0.09581 0.00000 -0.09596 2.55429 D2 -0.57782 0.00342 0.08243 0.00000 0.08257 -0.49525 D3 -1.55402 -0.00164 -0.09417 0.00000 -0.09431 -1.64834 D4 1.50110 0.00248 0.08407 0.00000 0.08422 1.58531 D5 0.52960 -0.00255 -0.09104 0.00000 -0.09118 0.43842 D6 -2.69846 0.00158 0.08720 0.00000 0.08734 -2.61112 Item Value Threshold Converged? Maximum Force 0.127145 0.000450 NO RMS Force 0.027880 0.000300 NO Maximum Displacement 0.087141 0.001800 NO RMS Displacement 0.036068 0.001200 NO Predicted change in Energy=-6.888451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844406 -1.181919 2.252311 2 1 0 -3.386641 -2.161554 2.145374 3 1 0 -3.361827 -0.656878 3.078201 4 1 0 -4.900530 -1.291771 2.495667 5 6 0 -3.655767 -0.402439 0.956394 6 1 0 -4.464025 0.288565 0.669779 7 8 0 -2.721213 -0.603746 0.237208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086586 0.000000 3 H 1.091167 1.770545 0.000000 4 H 1.089351 1.780755 1.763530 0.000000 5 C 1.524000 2.140230 2.157129 2.170186 0.000000 6 H 2.247368 3.056341 2.812330 2.453949 1.101325 7 O 2.378338 2.551599 2.912809 3.213010 1.196304 6 7 6 H 0.000000 7 O 2.005175 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.165192 -0.139819 -0.004826 2 1 0 -1.158811 -1.094076 -0.524462 3 1 0 -1.521013 -0.297266 1.014608 4 1 0 -1.853160 0.545525 -0.498475 5 6 0 0.251247 0.422134 0.017229 6 1 0 0.352394 1.517451 -0.037223 7 8 0 1.208032 -0.295690 -0.003608 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8525531 10.3396742 9.1968841 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8877327690 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.59D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006552 -0.001983 0.005405 Ang= -1.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002837 0.001476 -0.004720 Ang= 0.65 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833422419 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0087 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 -0.004117961 0.006169316 -0.004886748 2 1 0.003067472 -0.002472150 0.000154384 3 1 0.001467704 0.001953253 0.002758542 4 1 -0.003312101 0.000324883 0.001419554 5 6 -0.014388830 -0.016323074 0.017892951 6 1 -0.003451380 0.008139177 0.000802744 7 8 0.020735097 0.002208595 -0.018141427 ------------------------------------------------------------------- Cartesian Forces: Max 0.020735097 RMS 0.009148218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026732739 RMS 0.006903808 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04435 0.07023 0.07243 0.15573 Eigenvalues --- 0.15991 0.16025 0.16613 0.19685 0.28637 Eigenvalues --- 0.36030 0.37230 0.37240 0.37513 0.77282 RFO step: Lambda=-2.98799608D-03 EMin= 2.36748971D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.04217735 RMS(Int)= 0.00202655 Iteration 2 RMS(Cart)= 0.00171455 RMS(Int)= 0.00068954 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00068954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 0.00351 0.00000 0.01000 0.01000 2.06335 R2 2.06201 0.00368 0.00000 0.00983 0.00983 2.07183 R3 2.05858 0.00350 0.00000 0.00993 0.00993 2.06850 R4 2.87994 -0.00317 0.00000 -0.01416 -0.01416 2.86578 R5 2.08120 0.00743 -0.00001 0.01981 0.01980 2.10100 R6 2.26069 0.02673 0.00004 0.03498 0.03503 2.29571 A1 1.89862 -0.00046 0.00000 -0.00811 -0.00817 1.89045 A2 1.91719 0.00091 0.00000 0.01213 0.01197 1.92916 A3 1.90212 -0.00002 0.00000 0.00356 0.00344 1.90556 A4 1.88410 -0.00044 0.00000 -0.00582 -0.00578 1.87833 A5 1.92065 -0.00066 0.00000 -0.01610 -0.01611 1.90454 A6 1.94072 0.00065 0.00000 0.01382 0.01375 1.95447 A7 2.03909 -0.00487 0.00001 -0.02156 -0.02337 2.01573 A8 2.11979 0.00954 -0.00003 0.04723 0.04538 2.16518 A9 2.12051 -0.00419 0.00001 -0.01655 -0.01836 2.10215 D1 2.55429 0.00395 -0.00005 0.13692 0.13691 2.69119 D2 -0.49525 -0.00156 0.00004 0.02733 0.02742 -0.46783 D3 -1.64834 0.00298 -0.00005 0.11956 0.11954 -1.52879 D4 1.58531 -0.00252 0.00004 0.00997 0.01006 1.59537 D5 0.43842 0.00241 -0.00004 0.11061 0.11048 0.54890 D6 -2.61112 -0.00309 0.00004 0.00102 0.00099 -2.61012 Item Value Threshold Converged? Maximum Force 0.026733 0.000450 NO RMS Force 0.006904 0.000300 NO Maximum Displacement 0.084316 0.001800 NO RMS Displacement 0.042589 0.001200 NO Predicted change in Energy=-1.583294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854874 -1.190941 2.246794 2 1 0 -3.363879 -2.163391 2.172935 3 1 0 -3.386360 -0.629601 3.063746 4 1 0 -4.914175 -1.313479 2.493824 5 6 0 -3.658857 -0.433857 0.947489 6 1 0 -4.436361 0.325918 0.714397 7 8 0 -2.719902 -0.604390 0.195748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091875 0.000000 3 H 1.096366 1.773855 0.000000 4 H 1.094605 1.796869 1.768253 0.000000 5 C 1.516507 2.140098 2.142689 2.177317 0.000000 6 H 2.233210 3.078021 2.744988 2.466230 1.111801 7 O 2.416401 2.598935 2.944523 3.255579 1.214839 6 7 6 H 0.000000 7 O 2.020074 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.176143 -0.142343 -0.004720 2 1 0 -1.175133 -1.132990 -0.463860 3 1 0 -1.522221 -0.242869 1.030723 4 1 0 -1.874577 0.521044 -0.524592 5 6 0 0.236831 0.408382 -0.005001 6 1 0 0.318253 1.517142 0.006041 7 8 0 1.236193 -0.282320 0.001251 --------------------------------------------------------------------- Rotational constants (GHZ): 56.2134021 10.0513551 9.0022460 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3220141959 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.80D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011941 -0.000609 -0.004073 Ang= 1.45 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=3221787. 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) = -153.834858575 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0094 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 0.000879331 -0.000792139 -0.004103601 2 1 0.000486586 -0.000273269 0.001238001 3 1 0.000005972 0.000943909 0.000336584 4 1 0.000300775 0.000487942 -0.000925677 5 6 0.004131450 -0.001513184 -0.001105475 6 1 -0.000204479 0.001030471 0.000134833 7 8 -0.005599635 0.000116269 0.004425335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599635 RMS 0.002126137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007082637 RMS 0.001884333 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 4 6 7 DE= -1.44D-03 DEPred=-1.58D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.1213D-01 6.8314D-01 Trust test= 9.07D-01 RLast= 2.28D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.04362 0.06839 0.07374 0.15376 Eigenvalues --- 0.15970 0.16036 0.16567 0.20893 0.28241 Eigenvalues --- 0.35385 0.37220 0.37238 0.37728 0.88785 RFO step: Lambda=-5.51181325D-04 EMin= 2.19852725D-03 Quartic linear search produced a step of -0.01884. Iteration 1 RMS(Cart)= 0.07052457 RMS(Int)= 0.00284357 Iteration 2 RMS(Cart)= 0.00292615 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00003613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 0.00038 -0.00019 0.00275 0.00256 2.06591 R2 2.07183 0.00074 -0.00019 0.00357 0.00338 2.07521 R3 2.06850 -0.00055 -0.00019 0.00000 -0.00019 2.06831 R4 2.86578 -0.00336 0.00027 -0.01329 -0.01303 2.85275 R5 2.10100 0.00082 -0.00037 0.00632 0.00595 2.10694 R6 2.29571 -0.00708 -0.00066 -0.00634 -0.00700 2.28871 A1 1.89045 -0.00035 0.00015 -0.00207 -0.00189 1.88856 A2 1.92916 0.00016 -0.00023 0.00579 0.00557 1.93473 A3 1.90556 0.00213 -0.00006 0.01696 0.01691 1.92247 A4 1.87833 0.00049 0.00011 -0.00250 -0.00250 1.87582 A5 1.90454 -0.00084 0.00030 -0.00944 -0.00917 1.89537 A6 1.95447 -0.00161 -0.00026 -0.00917 -0.00947 1.94500 A7 2.01573 0.00048 0.00044 -0.00410 -0.00367 2.01206 A8 2.16518 -0.00092 -0.00086 0.00396 0.00309 2.16827 A9 2.10215 0.00044 0.00035 -0.00015 0.00019 2.10234 D1 2.69119 0.00052 -0.00258 0.16698 0.16441 2.85560 D2 -0.46783 0.00052 -0.00052 0.14781 0.14730 -0.32053 D3 -1.52879 0.00085 -0.00225 0.16883 0.16652 -1.36227 D4 1.59537 0.00084 -0.00019 0.14966 0.14942 1.74479 D5 0.54890 -0.00009 -0.00208 0.15385 0.15182 0.70071 D6 -2.61012 -0.00010 -0.00002 0.13469 0.13471 -2.47541 Item Value Threshold Converged? Maximum Force 0.007083 0.000450 NO RMS Force 0.001884 0.000300 NO Maximum Displacement 0.121612 0.001800 NO RMS Displacement 0.070540 0.001200 NO Predicted change in Energy=-3.195814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852956 -1.196567 2.240224 2 1 0 -3.312728 -2.146304 2.204093 3 1 0 -3.439718 -0.597848 3.062850 4 1 0 -4.914048 -1.359787 2.453252 5 6 0 -3.659568 -0.438858 0.948942 6 1 0 -4.383288 0.390272 0.770394 7 8 0 -2.772103 -0.660649 0.155180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093230 0.000000 3 H 1.098155 1.775192 0.000000 4 H 1.094503 1.801365 1.767996 0.000000 5 C 1.509613 2.147341 2.131248 2.164435 0.000000 6 H 2.227041 3.104160 2.668719 2.485241 1.114947 7 O 2.408912 2.587951 2.983990 3.218362 1.211132 6 7 6 H 0.000000 7 O 2.019613 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.171231 -0.144157 -0.005517 2 1 0 -1.167289 -1.191821 -0.317828 3 1 0 -1.565234 -0.092783 1.018234 4 1 0 -1.833680 0.449882 -0.642868 5 6 0 0.235120 0.404568 -0.008209 6 1 0 0.312415 1.516590 0.015032 7 8 0 1.233807 -0.280542 0.001224 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4120419 10.1087820 9.0530970 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4804209306 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.62D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 0.030346 0.002406 0.000181 Ang= 3.49 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=3221787. 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) = -153.835299713 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0093 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 0.001736120 -0.001348964 -0.000639329 2 1 -0.000655938 0.000633972 -0.000075503 3 1 -0.001137071 0.000574643 0.000151743 4 1 0.000014709 0.000057163 -0.000092742 5 6 0.001013311 0.001277583 0.000465855 6 1 0.000139589 -0.000534072 0.000325022 7 8 -0.001110720 -0.000660325 -0.000135047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736120 RMS 0.000778064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253328 RMS 0.000496539 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.41D-04 DEPred=-3.20D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 3.5676D-01 1.1256D+00 Trust test= 1.38D+00 RLast= 3.75D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.05217 0.06738 0.07551 0.15351 Eigenvalues --- 0.15986 0.16509 0.17009 0.21304 0.28920 Eigenvalues --- 0.36609 0.37204 0.37735 0.38849 0.95316 RFO step: Lambda=-2.35845550D-04 EMin= 8.57725451D-04 Quartic linear search produced a step of 0.79870. Iteration 1 RMS(Cart)= 0.09205356 RMS(Int)= 0.02221226 Iteration 2 RMS(Cart)= 0.01927961 RMS(Int)= 0.00023801 Iteration 3 RMS(Cart)= 0.00022689 RMS(Int)= 0.00007235 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 -0.00087 0.00205 -0.00311 -0.00106 2.06484 R2 2.07521 0.00000 0.00270 0.00094 0.00364 2.07885 R3 2.06831 -0.00004 -0.00015 0.00169 0.00154 2.06985 R4 2.85275 -0.00051 -0.01041 -0.00089 -0.01129 2.84146 R5 2.10694 -0.00054 0.00475 -0.00084 0.00391 2.11086 R6 2.28871 -0.00060 -0.00559 0.00291 -0.00269 2.28602 A1 1.88856 0.00058 -0.00151 0.01300 0.01145 1.90002 A2 1.93473 -0.00004 0.00445 -0.00130 0.00318 1.93791 A3 1.92247 0.00026 0.01351 -0.00033 0.01317 1.93564 A4 1.87582 -0.00040 -0.00200 -0.01065 -0.01286 1.86296 A5 1.89537 0.00005 -0.00733 0.00424 -0.00321 1.89216 A6 1.94500 -0.00043 -0.00757 -0.00450 -0.01215 1.93285 A7 2.01206 -0.00044 -0.00293 -0.00689 -0.00985 2.00221 A8 2.16827 0.00020 0.00247 0.00930 0.01173 2.18000 A9 2.10234 0.00026 0.00015 -0.00183 -0.00172 2.10062 D1 2.85560 -0.00041 0.13131 0.10004 0.23132 3.08692 D2 -0.32053 0.00038 0.11765 0.11936 0.23699 -0.08354 D3 -1.36227 0.00047 0.13300 0.11816 0.25108 -1.11119 D4 1.74479 0.00125 0.11934 0.13748 0.25675 2.00154 D5 0.70071 -0.00025 0.12126 0.10509 0.22644 0.92716 D6 -2.47541 0.00054 0.10759 0.12441 0.23211 -2.24330 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.183200 0.001800 NO RMS Displacement 0.110028 0.001200 NO Predicted change in Energy=-3.668830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846658 -1.200964 2.236084 2 1 0 -3.240893 -2.110287 2.246300 3 1 0 -3.534698 -0.556387 3.071175 4 1 0 -4.905513 -1.432164 2.394498 5 6 0 -3.653490 -0.442028 0.952485 6 1 0 -4.286342 0.472809 0.851001 7 8 0 -2.866815 -0.740722 0.083391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092667 0.000000 3 H 1.100080 1.783632 0.000000 4 H 1.095318 1.803544 1.761820 0.000000 5 C 1.503637 2.151112 2.125097 2.151123 0.000000 6 H 2.216596 3.116441 2.559958 2.528770 1.117017 7 O 2.409565 2.587241 3.067067 3.158417 1.209711 6 7 6 H 0.000000 7 O 2.019143 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.168962 -0.148328 -0.004746 2 1 0 -1.162934 -1.238250 -0.081922 3 1 0 -1.652558 0.138608 0.940758 4 1 0 -1.760653 0.299567 -0.810361 5 6 0 0.232151 0.397385 -0.006313 6 1 0 0.299237 1.512184 0.014921 7 8 0 1.237222 -0.275807 0.000370 --------------------------------------------------------------------- Rotational constants (GHZ): 57.0514209 10.0997785 9.0611641 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5497272697 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.49D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998814 0.048445 0.004745 -0.000490 Ang= 5.58 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=3221787. 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) = -153.835614317 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 0.002747406 0.000435817 0.003272605 2 1 -0.001374132 0.000146811 -0.000902545 3 1 -0.001277661 -0.000694177 -0.000505734 4 1 -0.000178893 -0.000535816 -0.000222820 5 6 -0.000805724 0.003461429 -0.000542848 6 1 0.000122966 -0.001452309 0.000171402 7 8 0.000766038 -0.001361755 -0.001270061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461429 RMS 0.001431693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746752 RMS 0.000903447 Search for a local minimum. Step number 9 out of a maximum of 31 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 8 9 DE= -3.15D-04 DEPred=-3.67D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 6.0000D-01 1.7617D+00 Trust test= 8.58D-01 RLast= 5.87D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00122 0.05032 0.06758 0.07446 0.15359 Eigenvalues --- 0.15976 0.16571 0.17209 0.21617 0.29410 Eigenvalues --- 0.36707 0.37323 0.37728 0.38849 0.96544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.64633041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09651 -0.09651 Iteration 1 RMS(Cart)= 0.02780303 RMS(Int)= 0.00048060 Iteration 2 RMS(Cart)= 0.00046843 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00089 -0.00010 -0.00175 -0.00185 2.06299 R2 2.07885 -0.00115 0.00035 -0.00244 -0.00209 2.07676 R3 2.06985 0.00025 0.00015 0.00093 0.00108 2.07094 R4 2.84146 0.00174 -0.00109 0.00376 0.00267 2.84413 R5 2.11086 -0.00127 0.00038 -0.00267 -0.00229 2.10857 R6 2.28602 0.00175 -0.00026 0.00074 0.00048 2.28651 A1 1.90002 0.00074 0.00111 0.01073 0.01177 1.91179 A2 1.93791 -0.00045 0.00031 -0.00849 -0.00825 1.92966 A3 1.93564 -0.00066 0.00127 -0.00273 -0.00153 1.93411 A4 1.86296 -0.00035 -0.00124 -0.00164 -0.00288 1.86009 A5 1.89216 0.00119 -0.00031 0.01107 0.01073 1.90289 A6 1.93285 -0.00038 -0.00117 -0.00798 -0.00919 1.92366 A7 2.00221 -0.00004 -0.00095 0.00018 -0.00081 2.00139 A8 2.18000 -0.00067 0.00113 -0.00273 -0.00164 2.17836 A9 2.10062 0.00073 -0.00017 0.00295 0.00274 2.10336 D1 3.08692 -0.00125 0.02232 0.01514 0.03746 3.12439 D2 -0.08354 -0.00037 0.02287 0.03104 0.05391 -0.02963 D3 -1.11119 0.00000 0.02423 0.03361 0.05787 -1.05332 D4 2.00154 0.00089 0.02478 0.04951 0.07432 2.07586 D5 0.92716 0.00006 0.02185 0.03367 0.05549 0.98265 D6 -2.24330 0.00095 0.02240 0.04957 0.07194 -2.17136 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.052690 0.001800 NO RMS Displacement 0.027803 0.001200 NO Predicted change in Energy=-5.863350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840894 -1.197501 2.239295 2 1 0 -3.226810 -2.100008 2.251963 3 1 0 -3.560748 -0.550490 3.082286 4 1 0 -4.898500 -1.449622 2.376711 5 6 0 -3.649892 -0.438615 0.953689 6 1 0 -4.262868 0.489534 0.865248 7 8 0 -2.894697 -0.763040 0.065742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091686 0.000000 3 H 1.098972 1.789401 0.000000 4 H 1.095892 1.798085 1.759504 0.000000 5 C 1.505049 2.150521 2.133399 2.146194 0.000000 6 H 2.216338 3.114823 2.547524 2.539463 1.115806 7 O 2.410058 2.584056 3.096505 3.134837 1.209967 6 7 6 H 0.000000 7 O 2.019913 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.169231 -0.149233 -0.002375 2 1 0 -1.159633 -1.240545 -0.029293 3 1 0 -1.686608 0.191476 0.905357 4 1 0 -1.732631 0.251801 -0.852510 5 6 0 0.232749 0.398147 -0.002798 6 1 0 0.297853 1.512013 0.006484 7 8 0 1.237488 -0.276028 0.000125 --------------------------------------------------------------------- Rotational constants (GHZ): 57.0052923 10.0945671 9.0552251 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5351950821 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.48D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012375 0.001857 -0.000089 Ang= 1.43 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=3221787. 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) = -153.835699553 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.001413659 0.000762227 0.002191647 2 1 -0.000595779 -0.000034375 -0.000528047 3 1 -0.000583213 -0.000624737 -0.000434956 4 1 -0.000276839 -0.000385917 -0.000168617 5 6 -0.000708346 0.001697236 -0.000185453 6 1 0.000129367 -0.000717524 0.000016117 7 8 0.000621151 -0.000696912 -0.000890692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191647 RMS 0.000839636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228052 RMS 0.000537487 Search for a local minimum. Step number 10 out of a maximum of 31 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 9 10 DE= -8.52D-05 DEPred=-5.86D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0091D+00 4.4382D-01 Trust test= 1.45D+00 RLast= 1.48D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00121 0.04116 0.06010 0.06908 0.15344 Eigenvalues --- 0.15906 0.16035 0.16825 0.21033 0.28583 Eigenvalues --- 0.35747 0.37001 0.37704 0.37933 0.94023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.54217623D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94287 -1.08753 0.14466 Iteration 1 RMS(Cart)= 0.01383812 RMS(Int)= 0.00015425 Iteration 2 RMS(Cart)= 0.00012864 RMS(Int)= 0.00006328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 -0.00031 -0.00159 0.00056 -0.00103 2.06195 R2 2.07676 -0.00085 -0.00250 -0.00118 -0.00368 2.07308 R3 2.07094 0.00033 0.00080 0.00099 0.00178 2.07272 R4 2.84413 0.00105 0.00415 0.00028 0.00443 2.84856 R5 2.10857 -0.00067 -0.00272 -0.00013 -0.00286 2.10571 R6 2.28651 0.00123 0.00085 0.00053 0.00138 2.28789 A1 1.91179 0.00032 0.00944 -0.00074 0.00865 1.92044 A2 1.92966 -0.00021 -0.00824 -0.00023 -0.00864 1.92102 A3 1.93411 -0.00050 -0.00335 -0.00170 -0.00516 1.92895 A4 1.86009 -0.00011 -0.00085 0.00172 0.00092 1.86101 A5 1.90289 0.00076 0.01058 0.00160 0.01218 1.91507 A6 1.92366 -0.00023 -0.00691 -0.00049 -0.00746 1.91620 A7 2.00139 0.00007 0.00066 0.00095 0.00156 2.00295 A8 2.17836 -0.00033 -0.00324 0.00028 -0.00302 2.17535 A9 2.10336 0.00026 0.00283 -0.00125 0.00153 2.10489 D1 3.12439 -0.00063 0.00186 0.00576 0.00767 3.13205 D2 -0.02963 -0.00026 0.01655 0.00409 0.02069 -0.00894 D3 -1.05332 -0.00004 0.01824 0.00481 0.02309 -1.03022 D4 2.07586 0.00032 0.03293 0.00314 0.03611 2.11197 D5 0.98265 0.00014 0.01957 0.00755 0.02703 1.00968 D6 -2.17136 0.00051 0.03426 0.00588 0.04004 -2.13132 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.026117 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy=-2.849897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836737 -1.193012 2.243608 2 1 0 -3.221583 -2.094184 2.251159 3 1 0 -3.572789 -0.550700 3.092863 4 1 0 -4.893904 -1.457948 2.367119 5 6 0 -3.647793 -0.435042 0.954416 6 1 0 -4.253086 0.496492 0.867706 7 8 0 -2.908518 -0.775348 0.058062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091138 0.000000 3 H 1.097027 1.792807 0.000000 4 H 1.096836 1.793015 1.759303 0.000000 5 C 1.507393 2.148476 2.142885 2.143562 0.000000 6 H 2.218305 3.112803 2.551615 2.545333 1.114295 7 O 2.410943 2.578180 3.114762 3.120809 1.210697 6 7 6 H 0.000000 7 O 2.020140 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170204 -0.149089 -0.000165 2 1 0 -1.154180 -1.240070 -0.009438 3 1 0 -1.708876 0.211333 0.884932 4 1 0 -1.715845 0.226717 -0.874290 5 6 0 0.233619 0.400012 0.000019 6 1 0 0.299659 1.512349 -0.000439 7 8 0 1.237344 -0.276984 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8667517 10.0878366 9.0463432 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5034605263 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.50D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005496 0.001166 -0.000036 Ang= 0.64 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=3221787. 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) = -153.835727850 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0093 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 -0.000009935 0.000103600 0.000007514 2 1 0.000088007 -0.000027605 -0.000018586 3 1 -0.000005817 -0.000011040 -0.000020442 4 1 -0.000041308 0.000006316 -0.000021073 5 6 -0.000077138 -0.000176480 0.000039006 6 1 0.000044396 0.000069596 -0.000000761 7 8 0.000001796 0.000035613 0.000014342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176480 RMS 0.000057493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084689 RMS 0.000038806 Search for a local minimum. Step number 11 out of a maximum of 31 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 9 10 11 DE= -2.83D-05 DEPred=-2.85D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.0091D+00 2.1425D-01 Trust test= 9.93D-01 RLast= 7.14D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00113 0.04426 0.05988 0.06849 0.15260 Eigenvalues --- 0.15752 0.16070 0.16907 0.21228 0.28720 Eigenvalues --- 0.35739 0.36958 0.37710 0.38126 0.94017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.01024507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25102 -0.47466 0.30968 -0.08603 Iteration 1 RMS(Cart)= 0.00660674 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00002547 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06195 0.00007 0.00006 0.00008 0.00014 2.06210 R2 2.07308 -0.00002 -0.00014 0.00002 -0.00012 2.07296 R3 2.07272 0.00004 0.00034 -0.00009 0.00025 2.07297 R4 2.84856 -0.00008 -0.00046 -0.00007 -0.00052 2.84804 R5 2.10571 0.00003 0.00013 -0.00001 0.00012 2.10584 R6 2.28789 -0.00002 0.00001 0.00000 0.00001 2.28790 A1 1.92044 0.00001 0.00052 0.00034 0.00086 1.92130 A2 1.92102 0.00005 -0.00005 0.00007 0.00006 1.92109 A3 1.92895 -0.00005 0.00018 -0.00037 -0.00017 1.92878 A4 1.86101 0.00002 -0.00023 -0.00003 -0.00027 1.86073 A5 1.91507 0.00001 0.00038 0.00004 0.00041 1.91548 A6 1.91620 -0.00003 -0.00086 -0.00004 -0.00089 1.91531 A7 2.00295 0.00003 -0.00028 0.00008 -0.00019 2.00276 A8 2.17535 0.00001 0.00062 -0.00032 0.00031 2.17566 A9 2.10489 -0.00004 -0.00038 0.00024 -0.00013 2.10476 D1 3.13205 0.00006 0.01345 0.00066 0.01409 -3.13704 D2 -0.00894 0.00000 0.01352 -0.00011 0.01340 0.00446 D3 -1.03022 0.00003 0.01446 0.00088 0.01533 -1.01490 D4 2.11197 -0.00003 0.01453 0.00011 0.01463 2.12660 D5 1.00968 0.00004 0.01385 0.00084 0.01472 1.02439 D6 -2.13132 -0.00002 0.01393 0.00007 0.01402 -2.11730 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012760 0.001800 NO RMS Displacement 0.006607 0.001200 NO Predicted change in Energy=-4.807034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836447 -1.192933 2.243689 2 1 0 -3.217329 -2.091460 2.253238 3 1 0 -3.578598 -0.548792 3.093348 4 1 0 -4.892981 -1.462474 2.363770 5 6 0 -3.647759 -0.435306 0.954582 6 1 0 -4.246334 0.500994 0.871811 7 8 0 -2.914961 -0.779771 0.054498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091215 0.000000 3 H 1.096962 1.793356 0.000000 4 H 1.096967 1.793224 1.759177 0.000000 5 C 1.507116 2.148168 2.142891 2.142770 0.000000 6 H 2.217982 3.112556 2.546203 2.549373 1.114360 7 O 2.410891 2.578064 3.119034 3.116310 1.210703 6 7 6 H 0.000000 7 O 2.020127 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170118 -0.149203 0.000050 2 1 0 -1.153859 -1.240287 0.004606 3 1 0 -1.713736 0.223072 0.877100 4 1 0 -1.710652 0.215549 -0.882058 5 6 0 0.233429 0.399845 0.000012 6 1 0 0.299229 1.512261 0.000109 7 8 0 1.237394 -0.276805 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8827009 10.0886322 9.0473129 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5065296455 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.49D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002808 0.000298 -0.000048 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.835728181 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0093 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 -0.000012060 0.000046830 0.000070474 2 1 -0.000012372 -0.000027815 0.000001539 3 1 0.000025379 -0.000032669 -0.000010537 4 1 0.000010186 -0.000030986 -0.000015686 5 6 0.000007294 0.000048955 -0.000024746 6 1 -0.000009395 0.000002051 -0.000042318 7 8 -0.000009031 -0.000006366 0.000021272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070474 RMS 0.000028357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060217 RMS 0.000026717 Search for a local minimum. Step number 12 out of a maximum of 31 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 9 10 11 12 DE= -3.32D-07 DEPred=-4.81D-07 R= 6.90D-01 Trust test= 6.90D-01 RLast= 3.53D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00130 0.04479 0.05973 0.06868 0.14992 Eigenvalues --- 0.15879 0.16131 0.16829 0.21478 0.28823 Eigenvalues --- 0.35797 0.36920 0.37676 0.37827 0.94035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.26643217D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67394 0.42682 -0.19247 0.10619 -0.01447 Iteration 1 RMS(Cart)= 0.00177990 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06210 0.00002 0.00000 0.00005 0.00005 2.06215 R2 2.07296 -0.00002 -0.00009 0.00003 -0.00005 2.07290 R3 2.07297 0.00000 0.00002 -0.00006 -0.00004 2.07293 R4 2.84804 0.00006 0.00021 0.00000 0.00021 2.84825 R5 2.10584 0.00001 -0.00006 0.00005 -0.00001 2.10582 R6 2.28790 -0.00002 0.00005 -0.00006 0.00000 2.28789 A1 1.92130 -0.00002 -0.00032 0.00002 -0.00030 1.92101 A2 1.92109 -0.00003 -0.00009 -0.00006 -0.00014 1.92095 A3 1.92878 0.00000 -0.00013 -0.00006 -0.00019 1.92859 A4 1.86073 0.00002 0.00026 0.00009 0.00034 1.86108 A5 1.91548 0.00003 0.00006 0.00002 0.00008 1.91556 A6 1.91531 0.00000 0.00021 0.00000 0.00021 1.91552 A7 2.00276 0.00006 0.00015 0.00020 0.00035 2.00312 A8 2.17566 -0.00005 -0.00009 -0.00017 -0.00025 2.17541 A9 2.10476 -0.00001 -0.00008 -0.00003 -0.00010 2.10466 D1 -3.13704 -0.00003 -0.00391 0.00013 -0.00378 -3.14082 D2 0.00446 -0.00001 -0.00380 0.00010 -0.00370 0.00076 D3 -1.01490 -0.00003 -0.00435 0.00013 -0.00422 -1.01912 D4 2.12660 -0.00001 -0.00423 0.00010 -0.00414 2.12246 D5 1.02439 0.00001 -0.00389 0.00025 -0.00363 1.02076 D6 -2.11730 0.00002 -0.00378 0.00022 -0.00355 -2.12085 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.001780 0.001200 NO Predicted change in Energy=-1.407418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836566 -1.192869 2.243765 2 1 0 -3.218429 -2.092111 2.252535 3 1 0 -3.576951 -0.549417 3.093373 4 1 0 -4.893240 -1.461404 2.364664 5 6 0 -3.647864 -0.435178 0.954566 6 1 0 -4.248094 0.499931 0.870441 7 8 0 -2.913264 -0.778695 0.055591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.096934 1.793168 0.000000 4 H 1.096945 1.793142 1.759362 0.000000 5 C 1.507229 2.148153 2.143030 2.143007 0.000000 6 H 2.218321 3.112728 2.548135 2.548676 1.114353 7 O 2.410837 2.577741 3.117879 3.117405 1.210701 6 7 6 H 0.000000 7 O 2.020059 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170150 -0.149114 0.000012 2 1 0 -1.153687 -1.240230 0.000786 3 1 0 -1.712522 0.219722 0.879248 4 1 0 -1.711982 0.218427 -0.880114 5 6 0 0.233503 0.399973 0.000002 6 1 0 0.299700 1.512358 0.000016 7 8 0 1.237296 -0.276929 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8686747 10.0889912 9.0473530 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5056688245 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.50D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000763 -0.000076 0.000027 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.835728327 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0093 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 -0.000011317 0.000013633 0.000005646 2 1 -0.000000419 -0.000004238 -0.000001291 3 1 0.000006231 -0.000004766 0.000001742 4 1 0.000004485 -0.000005809 -0.000002096 5 6 0.000008493 -0.000002924 -0.000001933 6 1 -0.000003698 0.000003529 -0.000007383 7 8 -0.000003774 0.000000575 0.000005315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013633 RMS 0.000005758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008571 RMS 0.000004576 Search for a local minimum. Step number 13 out of a maximum of 31 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 9 10 11 12 13 DE= -1.46D-07 DEPred=-1.41D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.45D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00132 0.04498 0.05930 0.06309 0.14519 Eigenvalues --- 0.15874 0.16080 0.16734 0.21866 0.29022 Eigenvalues --- 0.35670 0.36815 0.37303 0.37791 0.93709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.37494878D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20527 -0.19918 -0.00465 -0.00404 0.00260 Iteration 1 RMS(Cart)= 0.00037711 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00001 0.00000 0.00001 2.06216 R2 2.07290 0.00000 -0.00001 0.00001 0.00000 2.07291 R3 2.07293 0.00000 -0.00001 -0.00001 -0.00002 2.07291 R4 2.84825 0.00000 0.00004 -0.00002 0.00002 2.84827 R5 2.10582 0.00001 0.00000 0.00001 0.00001 2.10584 R6 2.28789 -0.00001 0.00000 -0.00001 0.00000 2.28789 A1 1.92101 0.00000 -0.00007 -0.00001 -0.00008 1.92092 A2 1.92095 0.00000 -0.00002 -0.00001 -0.00003 1.92092 A3 1.92859 0.00000 -0.00004 -0.00004 -0.00008 1.92851 A4 1.86108 0.00000 0.00008 0.00001 0.00009 1.86116 A5 1.91556 0.00001 0.00001 0.00003 0.00003 1.91560 A6 1.91552 0.00000 0.00005 0.00002 0.00007 1.91559 A7 2.00312 0.00001 0.00008 -0.00001 0.00007 2.00319 A8 2.17541 -0.00001 -0.00005 0.00001 -0.00004 2.17537 A9 2.10466 0.00000 -0.00003 0.00000 -0.00003 2.10463 D1 -3.14082 0.00000 -0.00078 -0.00001 -0.00079 3.14158 D2 0.00076 0.00000 -0.00079 0.00002 -0.00077 -0.00001 D3 -1.01912 -0.00001 -0.00089 -0.00003 -0.00092 -1.02004 D4 2.12246 0.00000 -0.00090 0.00000 -0.00090 2.12156 D5 1.02076 0.00000 -0.00076 0.00001 -0.00075 1.02001 D6 -2.12085 0.00001 -0.00077 0.00004 -0.00073 -2.12158 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-4.860603D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5072 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1144 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0623 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6318 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7537 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7512 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.7702 -DE/DX = 0.0 ! ! A8 A(1,5,7) 124.6418 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.588 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0442 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 0.0433 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -58.3911 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 121.608 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 58.4853 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -121.5156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836566 -1.192869 2.243765 2 1 0 -3.218429 -2.092111 2.252535 3 1 0 -3.576951 -0.549417 3.093373 4 1 0 -4.893240 -1.461404 2.364664 5 6 0 -3.647864 -0.435178 0.954566 6 1 0 -4.248094 0.499931 0.870441 7 8 0 -2.913264 -0.778695 0.055591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.096934 1.793168 0.000000 4 H 1.096945 1.793142 1.759362 0.000000 5 C 1.507229 2.148153 2.143030 2.143007 0.000000 6 H 2.218321 3.112728 2.548135 2.548676 1.114353 7 O 2.410837 2.577741 3.117879 3.117405 1.210701 6 7 6 H 0.000000 7 O 2.020059 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170150 -0.149114 0.000012 2 1 0 -1.153687 -1.240230 0.000786 3 1 0 -1.712522 0.219722 0.879248 4 1 0 -1.711982 0.218427 -0.880114 5 6 0 0.233503 0.399973 0.000002 6 1 0 0.299700 1.512358 0.000016 7 8 0 1.237296 -0.276929 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8686747 10.0889912 9.0473530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15065 -10.28184 -10.19838 -1.04627 -0.75400 Alpha occ. eigenvalues -- -0.58068 -0.47681 -0.44442 -0.43353 -0.39827 Alpha occ. eigenvalues -- -0.36399 -0.25500 Alpha virt. eigenvalues -- -0.02223 0.10724 0.13098 0.15239 0.15428 Alpha virt. eigenvalues -- 0.25427 0.27920 0.52320 0.53296 0.58094 Alpha virt. eigenvalues -- 0.58864 0.66330 0.69407 0.73839 0.82737 Alpha virt. eigenvalues -- 0.83448 0.86856 0.89838 0.91078 0.98577 Alpha virt. eigenvalues -- 1.07745 1.24703 1.29542 1.44133 1.46278 Alpha virt. eigenvalues -- 1.59382 1.71079 1.76736 1.78447 1.90242 Alpha virt. eigenvalues -- 1.97892 2.01165 2.01929 2.05700 2.09155 Alpha virt. eigenvalues -- 2.23840 2.28140 2.34030 2.52338 2.57482 Alpha virt. eigenvalues -- 2.62842 2.66843 2.81608 2.85918 2.94559 Alpha virt. eigenvalues -- 2.97390 3.17668 3.39034 3.40098 3.43440 Alpha virt. eigenvalues -- 3.85530 4.17157 4.52609 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15065 -10.28184 -10.19838 -1.04627 -0.75400 1 1 C 1S 0.00001 0.00136 0.99290 -0.01752 -0.18197 2 2S 0.00003 -0.00005 0.05012 0.03143 0.35206 3 2PX 0.00003 -0.00029 -0.00011 0.02633 0.03667 4 2PY 0.00006 -0.00012 0.00014 0.00397 0.03187 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00011 0.00324 -0.01756 0.01340 0.30627 7 3PX 0.00011 0.00166 -0.00132 0.00457 0.00503 8 3PY -0.00083 0.00110 -0.00065 -0.01097 0.00938 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00050 -0.00917 0.00706 -0.00401 11 4YY 0.00004 -0.00026 -0.00901 -0.00158 -0.00814 12 4ZZ 0.00002 -0.00018 -0.00898 -0.00163 -0.00915 13 4XY 0.00003 -0.00010 -0.00008 0.00180 0.00380 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 H 1S -0.00003 -0.00005 -0.00010 0.00770 0.10752 17 2S -0.00046 0.00034 0.00260 -0.00327 0.02533 18 3PX 0.00005 -0.00002 0.00005 0.00082 0.00004 19 3PY -0.00003 0.00008 -0.00016 0.00111 0.01111 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3 H 1S 0.00003 -0.00014 -0.00011 0.00573 0.11782 22 2S 0.00010 0.00029 0.00264 0.00058 0.03077 23 3PX -0.00003 0.00009 -0.00006 0.00001 0.00642 24 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00324 25 3PZ -0.00002 -0.00005 0.00019 -0.00066 -0.00920 26 4 H 1S 0.00003 -0.00014 -0.00011 0.00573 0.11782 27 2S 0.00010 0.00029 0.00264 0.00058 0.03077 28 3PX -0.00003 0.00009 -0.00006 0.00001 0.00641 29 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00323 30 3PZ 0.00002 0.00005 -0.00019 0.00066 0.00921 31 5 C 1S 0.00002 0.99284 -0.00162 -0.11873 -0.08034 32 2S 0.00051 0.04860 -0.00037 0.23117 0.16339 33 2PX -0.00007 0.00071 0.00013 0.15060 -0.18335 34 2PY 0.00001 -0.00045 0.00012 -0.10779 0.01344 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00286 -0.00893 0.00479 0.08084 0.11795 37 3PX -0.00221 0.00298 -0.00258 -0.02039 -0.03662 38 3PY 0.00191 -0.00096 -0.00135 0.01903 0.01270 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00061 -0.00869 -0.00043 0.00985 0.00265 41 4YY -0.00027 -0.00900 -0.00016 -0.00850 -0.00323 42 4ZZ -0.00001 -0.00968 -0.00018 -0.01967 -0.00584 43 4XY 0.00046 -0.00054 -0.00014 -0.02348 0.01407 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 6 H 1S -0.00004 -0.00036 -0.00011 0.03001 0.05457 47 2S -0.00048 0.00207 0.00041 -0.00829 0.01187 48 3PX 0.00002 -0.00013 0.00005 0.00148 -0.00235 49 3PY 0.00005 0.00022 -0.00006 -0.00678 -0.00465 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.99277 -0.00017 -0.00003 -0.19509 0.05406 52 2S 0.02576 0.00033 -0.00013 0.42665 -0.12359 53 2PX -0.00098 0.00005 0.00002 -0.13656 -0.01766 54 2PY 0.00066 0.00000 -0.00002 0.09062 -0.01506 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.01345 -0.00247 0.00026 0.39010 -0.12761 57 3PX -0.00129 0.00144 0.00013 -0.04515 -0.01451 58 3PY 0.00080 -0.00125 0.00037 0.02882 -0.00112 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00769 -0.00015 -0.00005 0.00451 0.00546 61 4YY -0.00791 -0.00001 0.00002 -0.00417 -0.00026 62 4ZZ -0.00809 0.00037 -0.00018 -0.00561 -0.00043 63 4XY -0.00028 0.00032 -0.00005 -0.01123 -0.00063 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.58068 -0.47681 -0.44442 -0.43353 -0.39827 1 1 C 1S 0.07185 -0.01348 -0.00001 -0.00693 0.00350 2 2S -0.14324 0.02368 0.00001 0.01254 -0.00691 3 2PX 0.13300 -0.27530 0.00001 -0.19722 -0.11550 4 2PY 0.11060 0.11866 0.00001 -0.20505 0.35903 5 2PZ 0.00001 -0.00001 0.38136 0.00003 0.00002 6 3S -0.16898 0.03493 0.00001 0.01428 -0.01884 7 3PX 0.03489 -0.10763 0.00000 -0.09340 -0.05240 8 3PY 0.02926 0.06762 0.00000 -0.10713 0.15483 9 3PZ 0.00000 -0.00001 0.16709 0.00003 0.00000 10 4XX 0.01153 -0.01164 0.00001 -0.00796 0.00857 11 4YY 0.00130 -0.00160 0.00003 0.00762 -0.02022 12 4ZZ -0.00060 0.01100 -0.00003 0.00240 0.01303 13 4XY 0.01035 -0.00465 -0.00001 -0.00774 -0.00624 14 4XZ 0.00000 -0.00001 -0.00817 0.00000 -0.00001 15 4YZ 0.00000 0.00002 0.01405 -0.00001 0.00003 16 2 H 1S -0.11271 -0.05617 0.00017 0.13158 -0.24724 17 2S -0.06183 -0.03187 0.00014 0.08020 -0.21747 18 3PX 0.00156 -0.00590 0.00000 -0.00425 -0.00079 19 3PY -0.00710 -0.00133 0.00001 0.00362 -0.00663 20 3PZ 0.00001 0.00000 0.00688 0.00000 0.00001 21 3 H 1S -0.07423 0.11779 0.19386 0.02829 0.11897 22 2S -0.03654 0.08570 0.15798 0.02258 0.10646 23 3PX -0.00052 -0.00078 0.00656 -0.00307 0.00040 24 3PY 0.00391 -0.00012 -0.00309 -0.00414 0.00498 25 3PZ 0.00485 -0.00574 -0.00166 -0.00132 -0.00544 26 4 H 1S -0.07427 0.11764 -0.19405 0.02835 0.11861 27 2S -0.03657 0.08558 -0.15813 0.02264 0.10612 28 3PX -0.00052 -0.00079 -0.00656 -0.00307 0.00038 29 3PY 0.00390 -0.00011 0.00308 -0.00414 0.00499 30 3PZ -0.00486 0.00574 -0.00168 0.00132 0.00543 31 5 C 1S -0.13616 0.04630 0.00000 -0.00888 -0.00535 32 2S 0.29257 -0.11133 -0.00001 0.03095 0.02146 33 2PX -0.02974 0.09606 -0.00004 0.36734 0.06757 34 2PY 0.21522 0.31460 0.00001 -0.00583 -0.20786 35 2PZ 0.00000 0.00000 0.23333 0.00002 0.00000 36 3S 0.27466 -0.08757 -0.00002 0.00207 -0.02012 37 3PX -0.03995 0.05140 -0.00002 0.09179 -0.01963 38 3PY 0.07910 0.08670 0.00001 0.02063 -0.05252 39 3PZ 0.00000 0.00000 0.12100 0.00001 0.00000 40 4XX -0.01482 0.00929 0.00000 0.00107 0.00792 41 4YY -0.00132 0.00124 0.00000 -0.00446 -0.01489 42 4ZZ -0.00996 0.00444 0.00000 -0.00478 -0.00231 43 4XY 0.00543 -0.00115 0.00000 -0.00576 -0.01671 44 4XZ 0.00000 0.00000 -0.00156 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00944 0.00000 0.00000 46 6 H 1S 0.21398 0.12178 0.00001 0.01638 -0.12766 47 2S 0.11015 0.10940 0.00001 0.00241 -0.12522 48 3PX -0.00175 0.00021 0.00000 0.00581 0.00066 49 3PY -0.01333 -0.00373 0.00000 -0.00135 0.00308 50 3PZ 0.00000 0.00000 0.00409 0.00000 0.00000 51 7 O 1S 0.07004 -0.05294 -0.00001 0.06668 0.02451 52 2S -0.16063 0.11483 0.00001 -0.13192 -0.04482 53 2PX -0.06118 0.29932 0.00003 -0.24281 -0.25889 54 2PY 0.12791 0.06364 -0.00004 0.34902 0.06771 55 2PZ 0.00000 -0.00001 0.20785 0.00003 -0.00001 56 3S -0.20789 0.20754 0.00005 -0.31557 -0.11669 57 3PX -0.03797 0.15965 0.00001 -0.11364 -0.14255 58 3PY 0.06793 0.04068 -0.00002 0.18424 0.03813 59 3PZ 0.00000 -0.00001 0.11758 0.00002 -0.00001 60 4XX 0.00458 -0.02561 0.00000 0.01142 0.01604 61 4YY 0.00958 0.00760 0.00000 0.01980 -0.00124 62 4ZZ -0.00209 0.00142 0.00000 0.00118 0.00036 63 4XY -0.01059 0.00243 0.00000 -0.01729 -0.00669 64 4XZ 0.00000 0.00000 -0.01338 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00822 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.36399 -0.25500 -0.02223 0.10724 0.13098 1 1 C 1S 0.00000 -0.03797 0.00000 -0.12269 -0.09173 2 2S -0.00001 0.07293 -0.00001 0.14408 0.11555 3 2PX 0.00000 0.22299 0.00000 -0.23186 0.08249 4 2PY 0.00003 0.06506 -0.00002 0.02857 -0.11055 5 2PZ -0.22604 0.00002 -0.02225 -0.00003 -0.00046 6 3S -0.00001 0.29476 0.00000 2.06180 1.46345 7 3PX -0.00001 0.16159 0.00005 -0.60557 0.29573 8 3PY 0.00005 0.04118 -0.00017 0.00067 -0.10163 9 3PZ -0.10219 0.00007 0.03745 -0.00013 -0.00159 10 4XX 0.00000 0.00286 0.00000 -0.00631 -0.00385 11 4YY -0.00002 -0.00538 -0.00002 -0.00867 -0.01733 12 4ZZ 0.00003 -0.00401 0.00002 -0.02034 -0.00175 13 4XY 0.00001 0.00564 0.00001 0.00922 -0.01336 14 4XZ 0.01724 0.00000 0.03304 0.00001 -0.00001 15 4YZ -0.00704 0.00000 0.00418 -0.00001 0.00003 16 2 H 1S -0.00014 -0.01827 -0.00010 -0.00815 -0.05315 17 2S -0.00010 -0.09651 -0.00038 -0.64794 -0.96180 18 3PX 0.00000 0.00151 0.00000 -0.00740 0.00656 19 3PY -0.00001 0.00004 0.00000 0.00274 0.00661 20 3PZ -0.00415 0.00000 -0.00115 0.00000 -0.00002 21 3 H 1S -0.13875 -0.03193 -0.09998 -0.04012 0.01251 22 2S -0.14273 -0.06862 -0.22097 -1.22000 -0.24612 23 3PX -0.00303 0.00390 0.00521 -0.00217 0.00171 24 3PY 0.00249 0.00149 0.00258 -0.00337 -0.00213 25 3PZ 0.00100 0.00165 0.00034 -0.00688 -0.00085 26 4 H 1S 0.13889 -0.03193 0.10008 -0.04008 0.01227 27 2S 0.14284 -0.06854 0.22136 -1.21968 -0.25005 28 3PX 0.00303 0.00390 -0.00522 -0.00218 0.00172 29 3PY -0.00248 0.00149 -0.00258 -0.00335 -0.00215 30 3PZ 0.00102 -0.00165 0.00034 0.00689 0.00085 31 5 C 1S 0.00000 -0.00190 0.00000 -0.03135 0.10428 32 2S 0.00000 0.01677 0.00000 0.10636 -0.14242 33 2PX 0.00000 -0.09014 0.00001 -0.01400 0.05886 34 2PY -0.00001 -0.11821 0.00000 0.14363 -0.26892 35 2PZ 0.27407 0.00000 0.51063 0.00001 0.00007 36 3S 0.00001 -0.02429 0.00004 0.25937 -1.61823 37 3PX 0.00001 0.06471 0.00000 -0.02156 0.35479 38 3PY -0.00002 0.03913 0.00005 0.40989 -0.63227 39 3PZ 0.16488 -0.00001 0.55626 0.00003 0.00043 40 4XX 0.00000 0.03877 0.00000 0.00400 0.00847 41 4YY 0.00000 -0.04088 0.00000 0.00304 0.02043 42 4ZZ 0.00000 0.00116 0.00000 -0.00502 0.00079 43 4XY 0.00000 0.01704 0.00000 -0.00087 0.01090 44 4XZ 0.02856 0.00000 -0.02362 0.00000 0.00001 45 4YZ -0.01344 0.00000 0.01642 0.00000 0.00003 46 6 H 1S -0.00001 -0.17846 0.00001 0.01550 0.10248 47 2S -0.00001 -0.29247 -0.00003 -0.64374 1.62024 48 3PX 0.00000 0.00004 0.00000 0.00123 0.00410 49 3PY 0.00000 0.00282 0.00000 -0.00311 0.00895 50 3PZ 0.00472 0.00000 0.01854 0.00000 0.00001 51 7 O 1S 0.00000 -0.00033 0.00000 -0.01170 -0.00144 52 2S 0.00001 0.00441 0.00000 0.01810 0.02445 53 2PX 0.00000 0.32472 0.00000 -0.04996 -0.01772 54 2PY 0.00001 0.47827 -0.00002 -0.07171 0.04654 55 2PZ 0.47288 -0.00002 -0.42900 -0.00002 -0.00002 56 3S -0.00003 -0.01349 0.00001 0.17618 -0.09294 57 3PX 0.00001 0.23207 -0.00001 -0.12305 0.02186 58 3PY 0.00000 0.33797 -0.00002 -0.06845 0.09787 59 3PZ 0.30483 -0.00001 -0.44797 -0.00001 -0.00012 60 4XX 0.00000 -0.01339 0.00000 0.00172 0.01011 61 4YY 0.00000 0.01520 0.00000 -0.00532 0.00554 62 4ZZ 0.00000 0.00139 0.00000 -0.00450 0.00206 63 4XY 0.00000 -0.00714 0.00000 -0.00605 0.00416 64 4XZ -0.02404 0.00000 -0.00042 0.00000 0.00001 65 4YZ 0.01645 0.00000 0.00078 0.00000 0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.15239 0.15428 0.25427 0.27920 0.52320 1 1 C 1S -0.00663 0.00013 -0.07402 -0.02509 0.00000 2 2S 0.00771 -0.00017 0.03626 0.04697 0.00002 3 2PX -0.00822 -0.00001 0.13435 0.17403 0.00001 4 2PY 0.33607 -0.00089 0.12307 -0.17357 0.00001 5 2PZ -0.00121 -0.42135 -0.00007 0.00017 0.32839 6 3S -0.01726 -0.00187 1.66377 -0.01813 0.00004 7 3PX -0.11369 0.00008 1.65785 0.71192 0.00005 8 3PY 1.28172 -0.00389 0.61297 -0.71630 -0.00001 9 3PZ -0.00407 -1.38879 -0.00016 0.00023 -0.63080 10 4XX -0.01276 0.00005 -0.03978 -0.03299 0.00003 11 4YY 0.02636 -0.00002 -0.00201 0.03205 0.00009 12 4ZZ -0.01338 0.00001 0.01793 0.00002 -0.00011 13 4XY -0.00393 0.00002 -0.02506 0.00704 -0.00005 14 4XZ 0.00000 -0.00823 -0.00001 0.00001 -0.02768 15 4YZ 0.00000 0.01331 0.00001 -0.00002 0.04888 16 2 H 1S 0.13365 -0.00025 0.02547 0.10824 0.00020 17 2S 1.66728 -0.00257 0.14530 -0.73044 0.00014 18 3PX 0.00212 -0.00001 0.01549 -0.00693 -0.00001 19 3PY -0.00295 -0.00001 0.00140 0.00101 -0.00001 20 3PZ -0.00003 -0.01217 0.00000 0.00000 -0.02292 21 3 H 1S -0.04763 0.07671 0.09376 0.00321 0.26441 22 2S -0.64619 1.50190 0.09702 0.46791 0.14017 23 3PX 0.00199 -0.00222 0.01097 0.01272 -0.01303 24 3PY 0.01012 0.00680 0.00356 0.00501 -0.00293 25 3PZ -0.00452 0.00007 0.00094 0.00607 -0.01884 26 4 H 1S -0.04790 -0.07654 0.09369 0.00336 -0.26457 27 2S -0.65278 -1.49854 0.09660 0.46750 -0.14032 28 3PX 0.00199 0.00220 0.01098 0.01269 0.01304 29 3PY 0.01009 -0.00684 0.00356 0.00499 0.00293 30 3PZ 0.00451 0.00006 -0.00094 -0.00607 -0.01884 31 5 C 1S 0.06952 -0.00032 0.05228 0.05780 0.00000 32 2S -0.08570 0.00047 -0.11093 -0.02736 0.00010 33 2PX 0.00729 -0.00014 0.39884 0.04129 -0.00003 34 2PY -0.05553 0.00050 0.30160 0.24188 0.00007 35 2PZ 0.00029 0.07354 0.00000 -0.00003 0.88707 36 3S -1.21338 0.00502 -0.89928 -1.80620 -0.00024 37 3PX -0.11681 -0.00054 1.81125 -1.43692 0.00006 38 3PY -0.24117 0.00175 0.68788 1.54315 -0.00006 39 3PZ 0.00118 0.39469 0.00003 -0.00006 -0.84306 40 4XX 0.02614 -0.00007 0.00133 -0.00822 0.00001 41 4YY -0.00173 -0.00001 -0.00117 0.00067 0.00002 42 4ZZ -0.01127 0.00002 0.00011 -0.01543 -0.00001 43 4XY -0.02230 0.00005 0.00795 -0.00113 0.00001 44 4XZ 0.00003 0.01219 0.00000 -0.00001 0.00990 45 4YZ 0.00004 0.01985 0.00000 0.00000 -0.00365 46 6 H 1S 0.00664 -0.00013 0.00484 0.06730 0.00002 47 2S 0.71811 -0.00412 -0.78162 -0.60781 0.00003 48 3PX -0.00940 0.00001 0.01396 -0.01118 0.00000 49 3PY 0.00127 -0.00002 -0.00580 -0.00365 -0.00001 50 3PZ 0.00002 0.00977 0.00000 0.00000 0.00486 51 7 O 1S -0.02973 0.00006 0.03164 -0.10929 0.00000 52 2S 0.04371 -0.00019 -0.03323 0.10348 -0.00005 53 2PX -0.09467 0.00030 -0.07064 -0.14884 0.00004 54 2PY 0.10833 -0.00027 -0.13244 0.05803 0.00002 55 2PZ -0.00021 -0.04032 0.00000 0.00005 0.06096 56 3S 0.38878 -0.00040 -0.64125 2.20497 0.00012 57 3PX -0.17160 0.00031 -0.04120 -0.81236 -0.00006 58 3PY 0.17922 -0.00047 -0.43857 0.42778 0.00001 59 3PZ -0.00040 -0.12295 -0.00001 0.00003 0.05122 60 4XX -0.00991 0.00000 -0.00048 -0.01857 -0.00002 61 4YY -0.00626 -0.00001 0.02270 -0.03803 -0.00002 62 4ZZ -0.01704 0.00001 0.01390 -0.06813 -0.00002 63 4XY -0.00153 0.00000 0.01296 -0.04248 0.00000 64 4XZ 0.00001 0.00618 0.00000 0.00000 -0.04548 65 4YZ 0.00001 0.00456 0.00000 0.00000 0.04051 21 22 23 24 25 V V V V V Eigenvalues -- 0.53296 0.58094 0.58864 0.66330 0.69407 1 1 C 1S 0.01679 -0.00890 0.00001 0.02044 0.01247 2 2S -0.23124 0.07900 -0.00009 -0.15343 -0.02972 3 2PX -0.78363 0.49093 -0.00081 -0.32538 -0.05511 4 2PY -0.51151 -0.48911 0.00100 0.14290 0.23286 5 2PZ -0.00013 -0.00137 -0.70399 -0.00005 0.00004 6 3S -0.04084 0.32092 -0.00084 1.18992 0.33077 7 3PX 0.82483 -0.84391 0.00137 1.42669 0.66985 8 3PY 0.85720 1.46336 -0.00311 -0.46359 -0.67809 9 3PZ 0.00020 0.00330 1.77078 0.00007 -0.00026 10 4XX -0.03862 0.00924 -0.00005 0.02222 0.00758 11 4YY 0.00891 0.08098 -0.00029 0.03175 0.02628 12 4ZZ -0.02608 -0.06859 0.00028 -0.02035 0.00587 13 4XY -0.01456 0.01048 0.00003 0.09803 0.01767 14 4XZ 0.00002 0.00013 0.03356 -0.00002 -0.00002 15 4YZ -0.00005 -0.00029 -0.06253 0.00002 0.00000 16 2 H 1S 0.22896 0.39745 -0.00111 0.10374 0.16365 17 2S 0.18965 0.37615 -0.00115 -0.40996 -0.30554 18 3PX -0.00105 -0.00339 -0.00002 -0.04003 -0.04686 19 3PY 0.02647 0.03151 -0.00007 -0.03500 -0.04247 20 3PZ -0.00001 0.00007 0.03327 0.00000 0.00000 21 3 H 1S 0.00787 -0.25600 -0.29797 0.03814 0.05692 22 2S -0.02052 -0.26414 -0.37024 0.45474 0.22855 23 3PX 0.00549 -0.02451 -0.03251 0.00404 0.02243 24 3PY 0.00590 0.03298 -0.00843 -0.01844 0.00626 25 3PZ -0.01259 0.00027 0.03707 0.00091 0.00513 26 4 H 1S 0.00806 -0.25434 0.29921 0.03816 0.05678 27 2S -0.02029 -0.26225 0.37164 0.45402 0.22797 28 3PX 0.00550 -0.02435 0.03265 0.00401 0.02238 29 3PY 0.00592 0.03302 0.00831 -0.01846 0.00624 30 3PZ 0.01261 -0.00014 0.03708 -0.00090 -0.00514 31 5 C 1S -0.06371 0.00046 0.00001 0.03410 -0.04919 32 2S -0.11051 -0.00933 -0.00016 -0.20633 0.33870 33 2PX 0.07514 -0.02496 0.00015 -0.91819 0.34930 34 2PY -0.06592 -0.02845 -0.00009 -0.18842 -0.86843 35 2PZ 0.00011 0.00104 0.51362 0.00002 -0.00003 36 3S -0.00479 0.56034 -0.00052 -0.84626 -0.11474 37 3PX -0.19952 0.92869 -0.00206 1.51495 -0.09020 38 3PY -0.20227 -0.36927 0.00091 1.69856 2.09581 39 3PZ -0.00018 -0.00224 -1.14869 -0.00002 0.00015 40 4XX -0.13207 0.05866 -0.00012 0.01685 -0.08462 41 4YY -0.06298 -0.03612 0.00007 -0.01530 0.00543 42 4ZZ 0.06279 -0.00001 0.00000 -0.01636 0.06499 43 4XY -0.06046 -0.01203 0.00004 -0.09929 0.10491 44 4XZ 0.00001 0.00000 -0.00620 0.00000 0.00001 45 4YZ -0.00001 -0.00011 -0.04525 0.00002 0.00003 46 6 H 1S -0.21821 -0.32722 0.00072 -0.15488 -0.07737 47 2S 0.13710 0.15238 -0.00047 -0.85168 -1.10747 48 3PX -0.04368 0.00256 0.00001 -0.00363 0.04246 49 3PY -0.01800 -0.01187 0.00005 0.02536 0.05085 50 3PZ 0.00000 -0.00004 -0.01977 0.00001 0.00001 51 7 O 1S 0.01525 0.02083 -0.00004 -0.03797 0.02689 52 2S -0.13596 -0.00038 0.00015 0.14214 -0.06474 53 2PX 0.11437 -0.17854 0.00030 -0.28227 0.20404 54 2PY 0.06702 -0.17187 0.00027 -0.03417 -0.35162 55 2PZ -0.00003 -0.00001 0.03604 0.00007 0.00003 56 3S 0.08536 -0.78731 0.00131 0.17692 0.46053 57 3PX 0.09897 0.24844 -0.00040 -0.41975 -0.04658 58 3PY 0.03989 -0.19440 0.00038 0.02407 -0.12913 59 3PZ 0.00004 0.00040 0.18263 -0.00005 -0.00006 60 4XX -0.00673 -0.03337 0.00012 -0.00210 0.13924 61 4YY -0.04097 0.01584 0.00002 -0.02908 0.00505 62 4ZZ -0.01699 0.02662 0.00000 0.04095 -0.04338 63 4XY -0.01344 0.00143 -0.00001 0.09331 -0.10198 64 4XZ -0.00001 -0.00010 -0.04808 0.00001 0.00001 65 4YZ 0.00000 0.00000 -0.00126 0.00000 0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.73839 0.82737 0.83448 0.86856 0.89838 1 1 C 1S -0.04590 -0.00002 -0.01323 -0.02727 -0.00012 2 2S 0.13929 0.00012 0.09645 -0.05640 -0.20961 3 2PX -0.04738 0.00024 0.06552 0.18705 -0.03146 4 2PY 0.45324 -0.00053 -0.16140 -0.48040 0.33298 5 2PZ -0.00006 -0.71968 0.00052 0.00080 0.00011 6 3S -0.78810 -0.00057 -0.38875 0.16933 0.26739 7 3PX -0.56030 -0.00081 -0.31240 -0.47746 -0.31166 8 3PY -1.50096 0.00088 0.16951 0.75683 -0.21913 9 3PZ -0.00006 1.24846 -0.00110 -0.00166 -0.00030 10 4XX -0.12053 0.00007 -0.02997 0.02628 -0.01666 11 4YY 0.04590 0.00018 -0.02070 -0.18241 0.15473 12 4ZZ -0.01210 -0.00029 0.01564 0.10205 -0.16490 13 4XY 0.07176 -0.00023 -0.02013 -0.03275 -0.09934 14 4XZ -0.00004 -0.21169 0.00009 0.00009 0.00019 15 4YZ 0.00001 0.11992 -0.00004 0.00017 -0.00046 16 2 H 1S -0.10466 0.00003 -0.10383 -0.65445 0.63233 17 2S -0.92996 -0.00001 0.29257 1.18575 -0.94901 18 3PX -0.02406 0.00002 -0.00925 -0.00265 0.03417 19 3PY -0.01996 -0.00002 0.02794 0.07942 -0.05629 20 3PZ -0.00003 -0.04428 0.00000 -0.00005 0.00012 21 3 H 1S -0.34661 0.67514 -0.04332 0.09783 -0.24738 22 2S 0.32897 -1.43281 -0.08977 -0.60985 0.15565 23 3PX 0.05743 -0.06040 0.01509 0.00611 -0.01736 24 3PY -0.02057 0.03724 0.00434 -0.01263 0.05645 25 3PZ -0.02709 0.04684 0.00320 0.02860 -0.05457 26 4 H 1S -0.34671 -0.67553 -0.04267 0.09838 -0.24646 27 2S 0.32808 1.43292 -0.09151 -0.61155 0.15415 28 3PX 0.05737 0.06041 0.01503 0.00607 -0.01743 29 3PY -0.02055 -0.03714 0.00439 -0.01264 0.05664 30 3PZ 0.02711 0.04697 -0.00324 -0.02862 0.05444 31 5 C 1S -0.01463 0.00002 0.04932 -0.02695 -0.01007 32 2S -0.93116 -0.00126 -0.74250 -0.91117 -0.66454 33 2PX 0.37072 -0.00003 0.12614 -0.06601 -0.04740 34 2PY 0.10160 -0.00031 -0.49601 -0.14526 -0.01437 35 2PZ -0.00001 -0.06845 0.00002 0.00005 0.00000 36 3S 2.32719 0.00259 2.35547 1.34010 1.12795 37 3PX -1.18933 -0.00019 -0.01974 -0.05846 0.05539 38 3PY 0.19570 0.00048 0.72333 0.73967 -0.40360 39 3PZ 0.00012 -0.02404 0.00013 0.00011 0.00011 40 4XX 0.01836 -0.00015 0.01378 -0.16019 -0.12451 41 4YY -0.20035 0.00010 0.14486 -0.03652 0.06291 42 4ZZ 0.01576 -0.00008 -0.12109 0.01049 -0.02765 43 4XY -0.05914 0.00004 -0.10951 0.10884 0.07190 44 4XZ 0.00002 0.06705 -0.00003 -0.00007 0.00002 45 4YZ 0.00004 0.03220 0.00000 -0.00003 -0.00001 46 6 H 1S -0.56940 0.00060 0.65004 0.00495 0.54826 47 2S 0.04097 -0.00150 -1.65433 -0.91515 -0.54021 48 3PX -0.00233 0.00000 -0.03439 0.00138 0.02155 49 3PY -0.00463 0.00009 0.09543 0.02786 0.03438 50 3PZ 0.00002 0.00321 0.00000 -0.00002 0.00002 51 7 O 1S 0.00013 -0.00001 0.00393 -0.00836 0.00545 52 2S -0.05803 0.00036 -0.26343 0.31585 0.25874 53 2PX -0.12386 0.00003 -0.36554 0.27158 0.36960 54 2PY -0.01477 -0.00003 0.33760 -0.21789 -0.04693 55 2PZ 0.00013 -0.22811 0.00009 0.00001 0.00019 56 3S 0.12340 -0.00072 0.03766 -0.35429 -0.74838 57 3PX 0.17983 -0.00016 0.69036 -0.64565 -0.43949 58 3PY -0.02497 0.00011 -0.56199 0.33285 0.23647 59 3PZ -0.00015 0.20632 -0.00010 -0.00001 -0.00022 60 4XX -0.07403 0.00011 -0.11869 0.12935 0.12190 61 4YY -0.00165 0.00006 -0.16183 0.11625 0.06718 62 4ZZ 0.02232 0.00015 -0.06952 0.12552 0.13143 63 4XY 0.00192 0.00002 0.06765 -0.00939 0.01496 64 4XZ 0.00001 -0.01420 0.00001 0.00000 0.00001 65 4YZ 0.00002 -0.00299 0.00001 0.00000 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.91078 0.98577 1.07745 1.24703 1.29542 1 1 C 1S 0.04193 0.00001 0.02072 -0.13566 0.00004 2 2S -1.19261 -0.00001 0.14197 -1.97292 0.00063 3 2PX 0.39741 -0.00008 0.09479 -0.07694 0.00005 4 2PY 0.09701 0.00032 -0.03560 -0.04335 0.00009 5 2PZ 0.00000 0.18058 -0.00011 -0.00010 -0.08516 6 3S 2.10936 -0.00018 0.36167 6.61658 -0.00212 7 3PX -1.07443 0.00007 0.29854 1.25228 -0.00033 8 3PY -0.41095 -0.00092 -0.07112 0.35600 -0.00053 9 3PZ -0.00003 -0.24283 0.00032 0.00023 0.09527 10 4XX -0.14304 -0.00005 0.02887 -0.03411 0.00008 11 4YY 0.00392 -0.00004 0.02527 -0.07707 0.00057 12 4ZZ 0.09618 0.00011 0.00424 -0.14734 -0.00057 13 4XY -0.05633 0.00006 0.05274 0.06129 -0.00024 14 4XZ -0.00005 0.02514 0.00000 0.00007 0.35251 15 4YZ 0.00011 -0.07530 0.00006 0.00012 0.44728 16 2 H 1S 0.37355 0.00014 0.09045 -0.45365 0.00019 17 2S -1.00039 -0.00062 -0.08409 -0.80358 -0.00008 18 3PX 0.02081 -0.00001 -0.03089 -0.03478 0.00017 19 3PY -0.06719 -0.00001 0.00033 0.00071 -0.00014 20 3PZ 0.00004 0.02407 -0.00004 -0.00007 -0.18707 21 3 H 1S 0.55150 -0.14288 0.10914 -0.48699 0.05839 22 2S -1.18846 0.38366 0.05143 -0.64649 -0.06826 23 3PX -0.00556 -0.01463 -0.00667 -0.00293 0.09417 24 3PY 0.02532 -0.02643 -0.00207 0.00332 0.15769 25 3PZ 0.08480 -0.01424 0.01741 0.00295 0.00705 26 4 H 1S 0.55129 0.14295 0.10905 -0.48707 -0.05815 27 2S -1.18822 -0.38334 0.05182 -0.64612 0.06893 28 3PX -0.00549 0.01468 -0.00671 -0.00304 -0.09434 29 3PY 0.02517 0.02639 -0.00213 0.00321 -0.15758 30 3PZ -0.08484 -0.01429 -0.01737 -0.00292 0.00740 31 5 C 1S -0.02304 -0.00001 -0.00076 0.03790 -0.00003 32 2S -0.41264 -0.00010 -0.02831 0.56797 -0.00034 33 2PX 0.07420 0.00003 -0.13097 -0.02662 0.00001 34 2PY 0.06117 0.00001 -0.23413 -0.05262 -0.00001 35 2PZ 0.00000 0.11588 0.00000 0.00002 0.01854 36 3S 1.09404 0.00044 0.24026 -3.55951 0.00055 37 3PX -0.56394 -0.00028 0.87137 1.56779 -0.00116 38 3PY -0.23183 0.00003 1.42683 1.37434 0.00023 39 3PZ 0.00003 -0.54080 -0.00007 -0.00014 -0.14129 40 4XX -0.04896 0.00001 0.13418 0.02240 -0.00005 41 4YY -0.06045 -0.00004 -0.15059 0.10181 0.00006 42 4ZZ 0.03900 0.00001 0.01239 -0.12430 -0.00002 43 4XY -0.06924 -0.00002 0.04364 0.03546 0.00002 44 4XZ 0.00001 -0.04682 -0.00002 -0.00008 -0.41077 45 4YZ 0.00001 -0.01311 -0.00002 -0.00008 -0.24803 46 6 H 1S -0.18580 -0.00005 -0.22444 0.04056 -0.00004 47 2S 0.15909 0.00001 -0.69735 -0.35440 -0.00017 48 3PX -0.03304 0.00000 0.01967 0.04598 -0.00004 49 3PY -0.00215 0.00000 0.01852 -0.03051 0.00001 50 3PZ -0.00001 -0.04213 -0.00001 -0.00006 -0.14313 51 7 O 1S -0.00161 0.00000 0.00263 -0.01724 -0.00003 52 2S -0.06633 0.00002 0.05299 -0.21220 -0.00057 53 2PX -0.09486 -0.00001 0.43669 0.07985 0.00006 54 2PY 0.01105 0.00001 0.69400 0.08220 -0.00014 55 2PZ 0.00006 -0.91710 -0.00002 -0.00008 -0.00711 56 3S 0.07220 -0.00004 -0.12140 0.92396 0.00170 57 3PX 0.16367 0.00007 -0.77208 -0.50962 -0.00033 58 3PY 0.05673 0.00000 -1.28709 -0.24875 0.00048 59 3PZ -0.00007 1.23821 0.00004 0.00016 0.14167 60 4XX -0.03402 0.00001 -0.08111 -0.00617 -0.00016 61 4YY -0.04393 0.00000 0.10768 0.04173 -0.00022 62 4ZZ 0.01371 0.00002 0.01781 -0.23689 -0.00011 63 4XY 0.00901 0.00001 -0.04920 0.03309 0.00004 64 4XZ 0.00000 0.02615 0.00000 0.00001 0.01204 65 4YZ 0.00001 -0.02075 -0.00001 -0.00003 -0.17155 36 37 38 39 40 V V V V V Eigenvalues -- 1.44133 1.46278 1.59382 1.71079 1.76736 1 1 C 1S 0.00976 -0.00001 0.01808 -0.00001 0.00642 2 2S 0.22610 -0.00027 0.13279 0.00018 0.49422 3 2PX 0.06398 -0.00001 -0.05834 0.00014 0.18698 4 2PY 0.02966 -0.00012 0.10423 0.00003 0.05033 5 2PZ -0.00020 -0.07018 -0.00009 -0.04510 -0.00001 6 3S -0.57026 0.00075 -0.63080 0.00008 -0.90837 7 3PX 0.04598 -0.00026 0.26547 -0.00006 -0.39564 8 3PY -0.31744 0.00094 -1.11295 0.00005 -0.08850 9 3PZ 0.00089 0.32998 0.00042 0.47896 0.00010 10 4XX -0.09656 0.00002 0.40928 -0.00009 -0.22104 11 4YY 0.03932 -0.00003 -0.07842 0.00041 0.11949 12 4ZZ 0.08252 -0.00002 -0.32388 -0.00034 0.04365 13 4XY 0.22486 -0.00012 -0.45574 -0.00023 -0.00351 14 4XZ -0.00029 0.00838 0.00019 0.17697 -0.00019 15 4YZ 0.00026 0.08457 -0.00066 0.28692 -0.00001 16 2 H 1S 0.06061 0.00002 -0.04277 -0.00018 0.00099 17 2S -0.08857 0.00028 -0.39968 -0.00002 0.10922 18 3PX -0.17858 0.00010 0.22096 0.00028 -0.12150 19 3PY -0.00195 0.00000 -0.01798 0.00000 0.03672 20 3PZ -0.00003 0.01467 0.00021 -0.05763 -0.00003 21 3 H 1S 0.04691 -0.03054 0.15009 -0.11213 0.05089 22 2S 0.14046 -0.15138 0.22877 -0.13422 0.06660 23 3PX 0.08107 0.01337 -0.15378 0.22308 0.06808 24 3PY -0.02901 0.00428 0.01010 0.15251 0.02366 25 3PZ 0.06928 0.01209 -0.10000 0.05715 0.01269 26 4 H 1S 0.04705 0.03033 0.15004 0.11213 0.05103 27 2S 0.14139 0.15083 0.22867 0.13439 0.06671 28 3PX 0.08085 -0.01345 -0.15371 -0.22329 0.06803 29 3PY -0.02919 -0.00419 0.01055 -0.15248 0.02367 30 3PZ -0.06909 0.01219 0.09985 0.05736 -0.01267 31 5 C 1S -0.02545 0.00003 -0.02379 -0.00001 -0.02320 32 2S -0.04777 0.00014 -0.35891 0.00012 -0.09726 33 2PX -0.07110 0.00007 -0.04431 -0.00004 0.03771 34 2PY 0.03859 0.00001 -0.09045 -0.00001 0.04477 35 2PZ 0.00014 0.17562 0.00005 -0.02528 0.00001 36 3S -2.31393 0.00194 -0.22575 0.00021 1.16001 37 3PX -1.49494 0.00167 -1.33668 0.00050 0.21661 38 3PY 0.89296 -0.00139 1.78287 0.00012 0.02012 39 3PZ -0.00041 -0.34628 -0.00015 -0.33464 0.00002 40 4XX -0.03080 0.00002 -0.00860 -0.00015 -0.22029 41 4YY 0.02951 -0.00004 0.14847 0.00014 0.38020 42 4ZZ 0.00117 0.00003 -0.18123 -0.00002 -0.22573 43 4XY 0.17401 -0.00017 0.21557 -0.00019 -0.10410 44 4XZ -0.00003 -0.26294 0.00006 0.39738 -0.00005 45 4YZ 0.00062 0.60815 0.00017 0.18579 0.00000 46 6 H 1S 0.11907 0.00002 -0.41747 -0.00017 -0.47801 47 2S -0.02580 0.00027 -0.65712 -0.00003 0.04753 48 3PX -0.03821 0.00006 -0.12530 -0.00002 0.01507 49 3PY 0.00177 0.00000 -0.03465 -0.00006 -0.16000 50 3PZ 0.00026 0.28096 0.00012 -0.01762 0.00004 51 7 O 1S -0.08101 0.00008 -0.05617 0.00001 0.01313 52 2S -1.58406 0.00151 -0.69097 0.00015 0.19267 53 2PX 0.26539 -0.00020 -0.04809 0.00008 0.13029 54 2PY -0.17845 0.00016 -0.00781 0.00007 0.16394 55 2PZ 0.00000 0.06675 0.00000 -0.10991 0.00002 56 3S 4.71860 -0.00474 2.78577 -0.00056 -0.77668 57 3PX -1.36457 0.00130 -0.64587 0.00004 0.05483 58 3PY 0.93935 -0.00086 0.30096 -0.00024 -0.34321 59 3PZ 0.00025 0.23236 0.00006 0.15761 -0.00002 60 4XX -0.46409 0.00044 -0.23492 0.00020 0.58419 61 4YY -0.35915 0.00031 0.07411 -0.00022 -0.05174 62 4ZZ -0.31672 0.00034 -0.38263 0.00008 -0.41254 63 4XY 0.13989 -0.00014 0.11818 0.00000 0.39536 64 4XZ 0.00033 0.43841 0.00016 0.15137 -0.00013 65 4YZ -0.00001 -0.11307 0.00005 0.64294 -0.00026 41 42 43 44 45 V V V V V Eigenvalues -- 1.78447 1.90242 1.97892 2.01165 2.01929 1 1 C 1S 0.06010 -0.00001 0.00247 0.00000 0.00241 2 2S 0.15118 0.00011 -0.16398 -0.00011 0.04242 3 2PX -0.24690 0.00008 -0.06272 -0.00001 0.06850 4 2PY -0.13755 0.00002 -0.05118 0.00000 -0.08515 5 2PZ 0.00004 -0.00852 -0.00003 0.05965 0.00015 6 3S -2.02307 0.00017 0.16459 0.00018 -0.15831 7 3PX -0.61881 0.00011 0.18185 0.00005 -0.50639 8 3PY 0.37471 -0.00011 0.06692 -0.00027 0.39567 9 3PZ -0.00007 -0.33011 0.00008 -0.24078 -0.00063 10 4XX 0.17493 -0.00018 0.34866 -0.00002 -0.18007 11 4YY -0.08363 -0.00033 -0.33935 -0.00053 -0.40181 12 4ZZ -0.02693 0.00046 0.04341 0.00055 0.54018 13 4XY 0.36418 0.00009 0.03045 -0.00001 -0.26530 14 4XZ 0.00006 0.07145 -0.00031 0.22511 0.00024 15 4YZ 0.00035 -0.22423 0.00046 -0.16335 0.00054 16 2 H 1S 0.33325 0.00004 0.26273 0.00022 0.37373 17 2S 0.25205 0.00005 -0.12875 -0.00019 0.00243 18 3PX -0.19989 -0.00024 -0.14555 -0.00022 0.09347 19 3PY -0.05781 0.00001 -0.17170 0.00029 -0.16835 20 3PZ -0.00005 0.05692 -0.00024 0.62051 -0.00025 21 3 H 1S 0.21592 0.20375 -0.04383 0.19617 -0.29704 22 2S -0.06826 -0.01639 -0.00962 -0.01731 0.00031 23 3PX -0.02800 -0.21669 0.03356 -0.11775 0.16839 24 3PY -0.00178 -0.09622 -0.04811 0.47001 -0.08275 25 3PZ 0.04781 -0.01851 -0.00086 -0.12864 -0.06271 26 4 H 1S 0.21600 -0.20396 -0.04332 -0.19648 -0.29747 27 2S -0.06817 0.01649 -0.00980 0.01737 0.00041 28 3PX -0.02812 0.21698 0.03331 0.11806 0.16776 29 3PY -0.00209 0.09632 -0.04767 -0.47027 -0.08208 30 3PZ -0.04777 -0.01855 0.00090 -0.12780 0.06387 31 5 C 1S -0.00947 0.00001 0.02392 0.00003 0.02020 32 2S -0.58665 0.00020 -0.20587 0.00003 0.20055 33 2PX 0.23966 -0.00009 0.06692 -0.00015 -0.27582 34 2PY 0.11771 -0.00001 0.11944 0.00004 0.00691 35 2PZ -0.00003 0.00967 0.00000 -0.01945 -0.00008 36 3S 2.35138 -0.00077 -0.26719 -0.00074 -0.20033 37 3PX -0.66354 -0.00002 -0.42544 -0.00064 -0.11745 38 3PY -1.64447 0.00047 0.47325 0.00074 -0.29331 39 3PZ -0.00003 0.35329 0.00002 0.03884 0.00010 40 4XX 0.35723 -0.00016 -0.16021 -0.00029 -0.25099 41 4YY -0.07575 0.00001 0.24832 0.00007 -0.09039 42 4ZZ -0.24933 0.00015 -0.11361 0.00031 0.45545 43 4XY 0.26180 0.00002 0.44517 0.00047 0.23788 44 4XZ 0.00006 -0.33450 -0.00006 0.01906 0.00002 45 4YZ 0.00001 -0.27518 -0.00002 0.00466 0.00003 46 6 H 1S 0.18307 -0.00006 -0.32485 -0.00015 0.14343 47 2S 0.34015 -0.00003 0.00854 -0.00011 0.12096 48 3PX 0.14636 -0.00001 0.34066 0.00032 0.06367 49 3PY 0.06524 -0.00002 -0.20232 -0.00010 0.05635 50 3PZ -0.00006 -0.31469 -0.00015 0.08781 0.00010 51 7 O 1S 0.02676 0.00000 -0.01549 -0.00002 0.00055 52 2S 0.50026 -0.00020 0.07517 -0.00005 0.12229 53 2PX -0.17182 0.00002 -0.20136 -0.00027 -0.21380 54 2PY -0.11200 0.00008 0.21813 0.00026 0.15234 55 2PZ -0.00002 0.09020 0.00000 -0.00290 -0.00004 56 3S -1.73646 0.00072 0.54766 0.00114 0.02975 57 3PX 0.77297 -0.00028 -0.09701 -0.00023 0.05572 58 3PY 0.10309 -0.00001 -0.09714 -0.00002 0.01029 59 3PZ 0.00002 -0.18502 0.00001 -0.00159 0.00006 60 4XX 0.10905 0.00007 0.09431 0.00005 -0.03332 61 4YY 0.53614 -0.00002 -0.48669 -0.00009 0.43676 62 4ZZ -0.33262 -0.00009 0.44534 0.00013 -0.24228 63 4XY 0.13986 0.00014 -0.08322 0.00011 0.15457 64 4XZ 0.00007 0.54686 0.00001 -0.04944 -0.00025 65 4YZ 0.00030 0.49786 0.00006 -0.03760 -0.00004 46 47 48 49 50 V V V V V Eigenvalues -- 2.05700 2.09155 2.23840 2.28140 2.34030 1 1 C 1S 0.00001 0.01086 0.02211 0.00000 -0.08211 2 2S 0.00015 -0.01037 0.08829 -0.00006 -0.23914 3 2PX 0.00013 -0.09505 -0.07598 0.00001 0.24456 4 2PY -0.00024 0.08675 0.03005 0.00004 0.09601 5 2PZ -0.14164 -0.00020 0.00006 0.00158 -0.00007 6 3S -0.00033 -0.47962 -0.70605 0.00018 2.67605 7 3PX -0.00096 -0.02721 -0.34511 -0.00002 1.60107 8 3PY 0.00145 -0.91503 -0.30901 -0.00007 0.24711 9 3PZ 0.56288 0.00085 -0.00022 0.52586 0.00021 10 4XX -0.00004 -0.11740 -0.06608 -0.00003 0.53585 11 4YY -0.00003 0.36030 -0.07703 0.00001 -0.32496 12 4ZZ 0.00001 -0.24429 0.12897 0.00002 -0.18574 13 4XY -0.00056 -0.19829 -0.23373 -0.00003 0.16003 14 4XZ -0.47337 -0.00021 -0.00005 0.33969 -0.00002 15 4YZ 0.34775 -0.00039 0.00004 0.13115 0.00012 16 2 H 1S 0.00056 -0.41601 0.03860 0.00001 -0.01584 17 2S 0.00021 -0.12009 -0.15175 -0.00031 -0.26085 18 3PX 0.00015 -0.18760 -0.46071 -0.00033 -0.51376 19 3PY -0.00022 0.22487 0.01420 -0.00022 -0.13575 20 3PZ 0.00444 -0.00040 0.00011 -0.27181 -0.00003 21 3 H 1S -0.43213 0.16553 -0.00838 -0.00446 -0.07906 22 2S 0.04760 0.05856 0.10605 -0.23127 0.07567 23 3PX -0.13503 0.06001 0.24634 -0.38689 -0.23873 24 3PY 0.11018 0.32347 0.30374 -0.07703 0.09241 25 3PZ -0.46282 -0.00774 -0.02509 -0.15107 -0.06627 26 4 H 1S 0.43140 0.16614 -0.00843 0.00445 -0.07900 27 2S -0.04771 0.05829 0.10571 0.23147 0.07552 28 3PX 0.13568 0.05989 0.24553 0.38730 -0.23904 29 3PY -0.11123 0.32344 0.30360 0.07728 0.09242 30 3PZ -0.46249 0.00674 0.02536 -0.15085 0.06590 31 5 C 1S -0.00002 0.02335 -0.03480 -0.00001 0.09442 32 2S 0.00019 0.02908 -0.01971 0.00017 0.21037 33 2PX -0.00021 -0.17137 -0.19858 -0.00001 0.23717 34 2PY -0.00011 0.08586 -0.08099 -0.00006 0.17549 35 2PZ 0.04043 0.00008 0.00001 -0.21920 -0.00001 36 3S 0.00090 -0.32603 1.02812 -0.00023 -2.59287 37 3PX 0.00090 -1.08586 0.05932 0.00006 1.42658 38 3PY -0.00145 0.54549 -0.71772 -0.00001 1.00582 39 3PZ -0.11905 -0.00026 0.00009 -0.41221 -0.00010 40 4XX -0.00007 -0.15802 -0.08594 -0.00005 -0.38343 41 4YY 0.00005 -0.15689 0.27453 0.00012 -0.05955 42 4ZZ 0.00000 0.46369 -0.38361 -0.00018 0.68498 43 4XY -0.00013 0.38472 0.09378 0.00002 -0.21978 44 4XZ -0.01168 0.00011 -0.00002 -0.19453 0.00005 45 4YZ 0.02737 0.00004 0.00002 -0.00388 0.00009 46 6 H 1S 0.00023 -0.00855 -0.14749 -0.00010 0.08088 47 2S 0.00034 -0.08980 0.37859 0.00019 -0.27075 48 3PX -0.00036 0.41906 -0.40170 -0.00013 -0.36737 49 3PY 0.00004 0.08855 -0.13463 -0.00008 0.12099 50 3PZ -0.17248 -0.00006 -0.00015 0.62222 -0.00007 51 7 O 1S 0.00003 -0.01902 0.00861 0.00001 -0.00366 52 2S 0.00033 -0.02646 0.28256 -0.00007 0.04187 53 2PX 0.00005 -0.31117 -0.05278 0.00005 -0.01812 54 2PY -0.00003 0.14933 -0.01850 0.00001 0.10813 55 2PZ 0.00776 -0.00001 -0.00001 -0.05891 -0.00003 56 3S -0.00176 1.13506 -0.95870 0.00000 0.20383 57 3PX 0.00041 -0.07676 0.35936 -0.00004 -0.27952 58 3PY -0.00012 0.16573 0.07253 -0.00002 -0.27077 59 3PZ 0.00940 0.00004 0.00000 0.29739 0.00008 60 4XX -0.00022 0.02884 -0.33073 -0.00010 0.15724 61 4YY 0.00067 0.02732 0.32545 0.00006 -0.07698 62 4ZZ -0.00025 -0.00296 0.10258 0.00012 -0.05691 63 4XY -0.00005 0.11266 -0.35442 -0.00001 0.14583 64 4XZ 0.05889 0.00011 -0.00001 -0.37503 -0.00008 65 4YZ 0.05305 -0.00003 -0.00004 0.37775 -0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 2.52338 2.57482 2.62842 2.66843 2.81608 1 1 C 1S 0.00001 -0.00001 -0.00760 0.03746 -0.00002 2 2S 0.00006 0.00001 0.04699 -0.05538 -0.03872 3 2PX -0.00005 0.00005 0.00704 0.02487 0.05111 4 2PY 0.00008 0.00004 -0.13082 -0.18129 -0.03175 5 2PZ 0.14674 -0.04309 0.00000 0.00004 0.00004 6 3S -0.00028 0.00018 0.29789 -0.74502 0.11646 7 3PX -0.00007 0.00003 -0.25485 0.24721 -0.04589 8 3PY 0.00006 0.00108 -0.51687 -0.59796 0.42209 9 3PZ 0.48582 0.20069 0.00033 0.00021 -0.00020 10 4XX -0.00025 -0.00019 0.41912 -0.27719 0.28797 11 4YY -0.00028 0.00008 -0.33353 -0.07573 0.15298 12 4ZZ 0.00052 0.00011 -0.11827 0.39133 -0.46858 13 4XY 0.00020 0.00005 0.14167 -0.34198 -0.48995 14 4XZ 0.37983 0.00052 0.00006 -0.00009 0.00078 15 4YZ -0.10134 -0.21277 0.00007 0.00029 -0.00052 16 2 H 1S 0.00003 0.00000 0.02960 -0.01568 0.01138 17 2S -0.00017 0.00047 -0.42688 -0.26487 0.24161 18 3PX -0.00003 -0.00018 0.39042 -0.39178 -0.34285 19 3PY -0.00035 -0.00021 -0.17054 -0.11176 0.00484 20 3PZ -0.45535 -0.30483 0.00010 0.00012 -0.00005 21 3 H 1S 0.04809 0.00342 0.00195 0.03769 -0.01096 22 2S -0.34845 -0.06855 0.00676 0.33166 -0.07682 23 3PX -0.34479 0.04891 0.39007 -0.20971 0.29387 24 3PY 0.10069 0.13367 0.42025 0.07363 -0.39394 25 3PZ -0.06337 -0.10938 0.02149 -0.39594 0.27046 26 4 H 1S -0.04808 -0.00347 0.00189 0.03764 -0.01094 27 2S 0.34873 0.06826 0.00680 0.33138 -0.07665 28 3PX 0.34469 -0.04907 0.38997 -0.21010 0.29429 29 3PY -0.10039 -0.13482 0.42008 0.07435 -0.39418 30 3PZ -0.06271 -0.10958 -0.02209 0.39563 -0.26971 31 5 C 1S 0.00000 0.00006 -0.03737 -0.07464 -0.04845 32 2S 0.00019 -0.00004 0.06752 -0.05455 -0.37468 33 2PX 0.00005 -0.00003 0.04996 -0.19008 -0.44841 34 2PY -0.00019 -0.00018 0.23973 0.19193 0.56744 35 2PZ 0.04697 0.19227 0.00017 0.00011 -0.00005 36 3S -0.00001 -0.00034 0.31738 0.20061 -0.36908 37 3PX -0.00008 0.00059 0.03176 -0.63859 0.02810 38 3PY -0.00014 -0.00106 0.56705 0.56648 0.15731 39 3PZ 0.05206 0.03302 0.00004 0.00001 0.00013 40 4XX 0.00001 -0.00046 0.22297 0.45445 -0.12224 41 4YY 0.00010 0.00037 -0.28272 -0.21807 -0.02908 42 4ZZ -0.00020 0.00029 -0.15377 -0.41780 0.02967 43 4XY 0.00006 0.00021 -0.10248 -0.17256 0.16301 44 4XZ 0.52752 0.54543 0.00064 0.00041 0.00018 45 4YZ 0.40922 -0.70333 -0.00057 -0.00045 0.00030 46 6 H 1S -0.00006 0.00009 -0.06133 -0.05479 -0.05247 47 2S 0.00025 0.00064 -0.41041 -0.39685 -0.23433 48 3PX -0.00008 -0.00024 -0.07297 0.34294 0.02154 49 3PY -0.00018 -0.00032 0.27903 0.26546 0.40542 50 3PZ -0.51235 0.50400 0.00035 0.00028 -0.00025 51 7 O 1S 0.00003 -0.00001 0.00627 0.00777 -0.03339 52 2S -0.00004 0.00055 -0.24967 -0.52442 -0.22459 53 2PX 0.00004 -0.00020 0.11719 0.16486 -0.06765 54 2PY 0.00001 0.00012 -0.03422 -0.13562 0.04901 55 2PZ 0.02396 -0.03105 -0.00004 -0.00005 0.00003 56 3S -0.00021 -0.00117 0.39287 1.06919 1.01068 57 3PX 0.00009 0.00051 -0.35106 -0.44164 -0.61243 58 3PY -0.00005 0.00002 -0.15289 0.19848 0.31060 59 3PZ -0.14990 -0.30081 -0.00029 -0.00015 -0.00006 60 4XX -0.00011 -0.00040 0.40596 0.27552 0.40875 61 4YY 0.00011 0.00042 -0.33706 -0.22052 -0.15761 62 4ZZ 0.00019 0.00002 -0.05847 -0.04725 -0.36484 63 4XY 0.00009 -0.00017 0.12265 -0.07693 -0.46685 64 4XZ 0.09770 0.71655 0.00065 0.00043 -0.00006 65 4YZ -0.30965 -0.34945 -0.00039 -0.00024 -0.00008 56 57 58 59 60 V V V V V Eigenvalues -- 2.85918 2.94559 2.97390 3.17668 3.39034 1 1 C 1S -0.00002 -0.05786 -0.00997 -0.09834 0.00925 2 2S 0.00022 0.60310 -0.04754 0.73611 0.00358 3 2PX 0.00007 0.06812 -0.05364 -0.48221 0.31710 4 2PY -0.00005 -0.04708 0.11414 -0.12557 -0.39002 5 2PZ -0.03560 0.00006 -0.00018 -0.00001 0.00882 6 3S -0.00017 -0.35730 0.41013 0.74489 -0.32571 7 3PX -0.00001 -0.22406 0.22087 -0.40837 0.17792 8 3PY -0.00026 -0.35270 -0.11794 -0.01840 -0.32884 9 3PZ -0.31289 0.00026 -0.00002 -0.00010 0.00617 10 4XX 0.00007 0.14377 -0.24809 -0.63063 -0.12561 11 4YY 0.00083 -0.14384 -0.07296 0.13949 0.62076 12 4ZZ -0.00093 -0.21316 0.25403 0.30424 -0.45616 13 4XY -0.00002 0.06890 0.29160 -0.39292 0.49271 14 4XZ 0.38354 -0.00011 0.00004 -0.00003 -0.00960 15 4YZ 0.71780 -0.00036 0.00081 0.00011 0.00588 16 2 H 1S -0.00005 -0.08258 0.02737 -0.29366 -0.39156 17 2S -0.00006 -0.24509 -0.04297 -0.27600 -0.20205 18 3PX -0.00031 0.04355 0.23758 0.00622 0.15907 19 3PY 0.00027 -0.33053 0.14167 -0.64143 -0.53748 20 3PZ 0.63113 0.00001 0.00034 0.00048 0.00049 21 3 H 1S 0.02123 0.00951 -0.03673 -0.35385 0.29433 22 2S 0.16025 -0.04785 -0.00051 -0.38846 0.21528 23 3PX -0.18083 -0.02118 -0.20123 -0.38438 0.11287 24 3PY -0.43467 0.15169 0.10892 0.20796 -0.10089 25 3PZ 0.01257 0.15685 -0.09385 0.58222 -0.39470 26 4 H 1S -0.02121 0.00949 -0.03690 -0.35378 0.30722 27 2S -0.16028 -0.04766 -0.00053 -0.38847 0.22446 28 3PX 0.18104 -0.02118 -0.20094 -0.38395 0.12240 29 3PY 0.43475 0.15114 0.10969 0.20711 -0.10681 30 3PZ 0.01179 -0.15707 0.09340 -0.58270 0.41003 31 5 C 1S 0.00007 0.00569 -0.02100 -0.03631 -0.05476 32 2S 0.00048 -0.72197 -1.11174 0.28140 0.37195 33 2PX 0.00061 -0.31780 -0.94945 -0.04153 0.05917 34 2PY -0.00057 0.06449 0.55187 0.06974 0.43259 35 2PZ 0.02577 -0.00001 0.00003 0.00000 0.00003 36 3S 0.00035 -0.65373 -1.43756 0.76215 0.56090 37 3PX -0.00007 -1.00115 -0.35724 0.08961 -0.06108 38 3PY -0.00054 -0.12919 0.72739 -0.01480 0.20092 39 3PZ 0.18046 -0.00009 0.00005 0.00000 -0.00052 40 4XX -0.00013 -0.41230 -0.33577 0.12906 -0.84267 41 4YY 0.00027 0.27631 -0.04602 0.11378 0.85672 42 4ZZ 0.00016 0.27785 0.37274 -0.28800 -0.30452 43 4XY -0.00060 -0.58178 0.82427 0.26725 0.07865 44 4XZ 0.46970 -0.00013 0.00025 -0.00002 0.00014 45 4YZ -0.15528 0.00006 -0.00014 0.00000 -0.00098 46 6 H 1S 0.00004 0.06879 0.01495 -0.20098 -0.58654 47 2S 0.00039 0.36211 -0.11446 -0.18690 -0.34718 48 3PX 0.00030 0.60278 -0.26926 -0.10458 0.05214 49 3PY -0.00028 -0.30051 -0.08282 0.35631 0.90137 50 3PZ 0.00974 -0.00001 0.00006 0.00002 0.00055 51 7 O 1S 0.00002 0.00431 -0.02433 0.00775 -0.00222 52 2S 0.00030 -0.65427 -0.47541 0.19422 0.19546 53 2PX 0.00013 0.10097 -0.30809 -0.03807 -0.08708 54 2PY -0.00010 -0.06513 0.21880 0.03614 0.11926 55 2PZ -0.01390 0.00000 -0.00001 -0.00001 0.00003 56 3S -0.00125 1.56806 2.30899 -0.55036 -0.19077 57 3PX 0.00092 -0.46816 -1.27655 0.18419 0.18759 58 3PY -0.00022 0.78580 0.68604 -0.22653 0.05863 59 3PZ -0.20031 0.00008 -0.00009 0.00002 -0.00030 60 4XX -0.00082 -0.13683 0.85005 0.01732 -0.30557 61 4YY 0.00041 0.53105 -0.05409 -0.09376 0.26625 62 4ZZ 0.00033 -0.25268 -0.46171 0.11567 0.06917 63 4XY 0.00050 -0.52064 -0.93803 0.10156 -0.17557 64 4XZ 0.27473 -0.00009 0.00015 -0.00001 0.00064 65 4YZ -0.25236 0.00007 -0.00011 0.00000 0.00002 61 62 63 64 65 V V V V V Eigenvalues -- 3.40098 3.43440 3.85530 4.17157 4.52609 1 1 C 1S 0.00007 0.00891 -0.01375 -0.25059 -0.42296 2 2S 0.00011 -0.00775 0.17095 1.38388 2.37892 3 2PX 0.00354 -0.11890 0.02818 0.19048 0.01421 4 2PY -0.00576 0.73672 0.08315 0.05119 0.00229 5 2PZ -0.86760 -0.00211 -0.00005 0.00006 -0.00001 6 3S -0.00278 -0.35718 0.02392 0.93739 2.54622 7 3PX 0.00214 -0.21278 0.18595 0.00994 0.30516 8 3PY -0.00462 0.51530 -0.63686 -0.13610 0.26913 9 3PZ -0.61483 -0.00162 0.00043 0.00001 -0.00008 10 4XX -0.00243 0.36313 -0.02060 -0.75845 -1.80526 11 4YY 0.00688 -0.95527 -0.21514 -1.00484 -1.82772 12 4ZZ -0.00412 0.59204 0.03954 -1.10253 -1.79052 13 4XY 0.00559 0.03874 -0.03230 0.14155 0.01269 14 4XZ 0.97998 0.00171 -0.00004 -0.00004 0.00002 15 4YZ -0.68306 0.00002 0.00014 0.00000 0.00001 16 2 H 1S -0.00508 0.71337 0.03647 0.12131 0.21298 17 2S -0.00299 0.56818 -0.32227 -0.28390 -0.26334 18 3PX 0.00144 0.04941 0.05125 -0.01948 -0.02239 19 3PY -0.00710 1.03360 0.05661 0.11887 0.29769 20 3PZ -0.00776 -0.00074 -0.00003 -0.00006 -0.00023 21 3 H 1S 0.67271 -0.23293 -0.00401 0.16685 0.17345 22 2S 0.48068 -0.18303 0.12052 -0.22171 -0.32940 23 3PX 0.50175 -0.19049 -0.04495 0.03876 0.13833 24 3PY -0.34068 0.12905 0.08192 -0.06447 -0.10248 25 3PZ -0.78441 0.26652 -0.03247 -0.13923 -0.22555 26 4 H 1S -0.66599 -0.23538 -0.00409 0.16690 0.17342 27 2S -0.47579 -0.18485 0.12089 -0.22175 -0.32943 28 3PX -0.49828 -0.19212 -0.04477 0.03872 0.13815 29 3PY 0.33704 0.12985 0.08196 -0.06427 -0.10215 30 3PZ -0.77651 -0.26968 0.03236 0.13942 0.22575 31 5 C 1S -0.00044 -0.06809 0.02424 -0.40274 0.24299 32 2S 0.00305 0.39228 -0.49954 2.42698 -1.32783 33 2PX 0.00048 0.08925 -0.02226 -0.22517 0.08459 34 2PY 0.00356 0.30381 -0.02828 -0.03200 -0.06274 35 2PZ -0.00359 0.00002 -0.00001 0.00000 0.00000 36 3S 0.00461 0.74720 -2.35554 0.23965 -0.83676 37 3PX -0.00075 0.01500 -1.45823 -0.40609 0.84975 38 3PY 0.00175 0.05599 1.36207 0.34096 -0.08685 39 3PZ 0.05043 0.00020 -0.00007 -0.00001 0.00000 40 4XX -0.00717 -0.57611 0.26271 -1.64059 1.23854 41 4YY 0.00736 0.52622 0.24000 -1.91809 1.08805 42 4ZZ -0.00245 -0.40550 0.26616 -1.38988 0.79798 43 4XY 0.00097 -0.15261 -0.12267 0.17233 0.03937 44 4XZ -0.02250 0.00004 0.00004 0.00000 -0.00001 45 4YZ 0.10734 0.00008 0.00000 -0.00001 0.00000 46 6 H 1S -0.00496 -0.41903 -0.01821 0.35125 -0.14603 47 2S -0.00276 -0.34606 -0.25040 -0.26090 0.09317 48 3PX 0.00019 0.18071 0.18114 0.01366 -0.05145 49 3PY 0.00750 0.67296 0.03396 -0.37999 0.22058 50 3PZ -0.05767 -0.00005 0.00001 0.00000 0.00001 51 7 O 1S -0.00010 0.03413 -0.54533 -0.05959 0.07082 52 2S 0.00192 0.02606 -0.42053 -0.04391 0.15720 53 2PX -0.00084 0.02067 0.25819 -0.18380 0.07159 54 2PY 0.00105 0.03961 -0.16317 0.09385 -0.05434 55 2PZ -0.00223 0.00000 -0.00001 0.00000 0.00000 56 3S -0.00120 -0.45240 6.61517 1.13568 -1.28645 57 3PX 0.00172 0.14550 -1.25218 -0.46552 0.41813 58 3PY 0.00057 -0.00008 0.77823 0.33113 -0.36955 59 3PZ 0.03421 -0.00002 0.00003 0.00001 0.00001 60 4XX -0.00291 -0.11745 -1.66749 0.06747 0.05492 61 4YY 0.00206 0.27288 -1.78536 -0.12613 0.11302 62 4ZZ 0.00039 0.15347 -1.87768 -0.26644 0.34218 63 4XY -0.00156 -0.06150 -0.16614 -0.19607 0.17415 64 4XZ -0.07023 -0.00004 0.00000 -0.00001 0.00000 65 4YZ 0.00177 -0.00004 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05225 2 2S -0.05668 0.30809 3 2PX -0.00296 0.00550 0.39495 4 2PY 0.00166 -0.00398 -0.00641 0.40505 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.39307 6 3S -0.19474 0.30840 0.08917 0.00950 0.00002 7 3PX -0.00804 0.01055 0.19016 0.00423 0.00001 8 3PY -0.00248 0.00185 -0.00448 0.18350 -0.00002 9 3PZ -0.00001 0.00001 0.00003 -0.00001 0.17364 10 4XX -0.01508 -0.00706 0.01199 0.00938 0.00001 11 4YY -0.01449 -0.00750 -0.00019 -0.01897 0.00003 12 4ZZ -0.01447 -0.00746 -0.01272 0.00973 -0.00004 13 4XY -0.00035 0.00032 0.01269 0.00087 -0.00001 14 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.01402 15 4YZ 0.00000 0.00000 -0.00001 0.00003 0.01390 16 2 H 1S -0.05645 0.10986 0.00630 -0.26522 0.00019 17 2S -0.00727 0.02503 -0.02166 -0.22125 0.00014 18 3PX 0.00037 -0.00052 0.00624 0.00033 0.00000 19 3PY -0.00549 0.01003 -0.00016 -0.00741 0.00001 20 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00712 21 3 H 1S -0.05429 0.10457 -0.12854 0.08875 0.21059 22 2S -0.00790 0.02559 -0.11872 0.07247 0.18502 23 3PX -0.00276 0.00511 0.00362 0.00216 0.00637 24 3PY 0.00192 -0.00336 0.00201 0.00609 -0.00348 25 3PZ 0.00446 -0.00788 0.00625 -0.00403 -0.00172 26 4 H 1S -0.05428 0.10457 -0.12840 0.08844 -0.21080 27 2S -0.00790 0.02559 -0.11857 0.07219 -0.18518 28 3PX -0.00276 0.00511 0.00363 0.00215 -0.00637 29 3PY 0.00191 -0.00335 0.00200 0.00611 0.00347 30 3PZ -0.00446 0.00789 -0.00625 0.00402 -0.00174 31 5 C 1S 0.01231 -0.02351 -0.07053 -0.02587 0.00000 32 2S -0.02467 0.04337 0.15356 0.05543 0.00000 33 2PX 0.05706 -0.11142 -0.26703 -0.10812 0.00000 34 2PY 0.02917 -0.05857 -0.12306 -0.03998 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.05407 36 3S 0.00722 0.00257 0.12718 0.02968 -0.00002 37 3PX -0.00453 -0.00143 -0.04550 -0.04246 -0.00001 38 3PY -0.00258 -0.00160 -0.00332 -0.00205 0.00001 39 3PZ 0.00000 0.00000 -0.00001 0.00001 0.01775 40 4XX -0.00747 0.01270 0.00670 0.00947 0.00000 41 4YY 0.00397 -0.00826 -0.01475 -0.01445 0.00000 42 4ZZ 0.00084 -0.00222 -0.00362 -0.00123 0.00000 43 4XY -0.00509 0.00938 0.01561 -0.00578 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01410 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00112 46 6 H 1S 0.01877 -0.03908 -0.06112 -0.04166 0.00000 47 2S 0.03096 -0.05937 -0.13297 -0.07794 -0.00001 48 3PX 0.00056 -0.00090 -0.00310 -0.00238 0.00000 49 3PY -0.00018 0.00027 -0.00111 -0.00105 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 51 7 O 1S -0.00212 0.00457 0.00942 -0.00484 0.00000 52 2S 0.00477 -0.01080 -0.02819 0.00972 -0.00001 53 2PX -0.02872 0.05553 0.11084 0.01121 0.00001 54 2PY -0.02174 0.03904 0.06264 0.01087 0.00001 55 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05525 56 3S 0.00239 -0.00419 -0.01297 0.04211 0.00002 57 3PX -0.01968 0.03836 0.07981 0.00264 0.00000 58 3PY -0.01916 0.03691 0.06635 0.02063 0.00001 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04813 60 4XX 0.00008 -0.00029 0.00178 0.00041 0.00000 61 4YY 0.00002 -0.00010 -0.00262 -0.00316 0.00000 62 4ZZ -0.00046 0.00022 -0.00160 -0.00024 0.00000 63 4XY -0.00032 0.00061 0.00039 -0.00054 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 65 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00116 6 7 8 9 10 6 3S 0.42303 7 3PX 0.07852 0.10087 8 3PY 0.01570 0.00458 0.08557 9 3PZ 0.00005 0.00002 -0.00001 0.07672 10 4XX -0.00552 0.00487 0.00348 0.00000 0.00113 11 4YY -0.00746 -0.00068 -0.00858 0.00001 -0.00022 12 4ZZ -0.00715 -0.00561 0.00452 -0.00002 0.00011 13 4XY 0.00190 0.00570 0.00020 -0.00001 0.00039 14 4XZ 0.00000 0.00000 0.00000 -0.00625 0.00000 15 4YZ 0.00000 -0.00001 0.00001 0.00613 0.00000 16 2 H 1S 0.10254 0.00081 -0.11860 0.00009 -0.00848 17 2S -0.01240 -0.02061 -0.09986 0.00005 -0.00654 18 3PX -0.00010 0.00275 0.00007 0.00000 0.00025 19 3PY 0.00952 -0.00006 -0.00324 0.00000 -0.00037 20 3PZ -0.00001 0.00000 0.00000 0.00315 0.00000 21 3 H 1S 0.08315 -0.05737 0.04180 0.09314 -0.00391 22 2S -0.00670 -0.05824 0.03247 0.08195 -0.00205 23 3PX 0.00625 0.00199 0.00109 0.00281 0.00003 24 3PY -0.00275 0.00100 0.00270 -0.00154 0.00028 25 3PZ -0.00656 0.00282 -0.00192 -0.00076 0.00024 26 4 H 1S 0.08316 -0.05732 0.04169 -0.09324 -0.00392 27 2S -0.00666 -0.05817 0.03238 -0.08205 -0.00206 28 3PX 0.00625 0.00199 0.00108 -0.00281 0.00003 29 3PY -0.00274 0.00099 0.00271 0.00154 0.00028 30 3PZ 0.00657 -0.00282 0.00191 -0.00077 -0.00024 31 5 C 1S 0.00218 -0.01645 0.00167 0.00000 -0.00617 32 2S 0.00991 0.04569 0.00156 0.00001 0.01122 33 2PX -0.13670 -0.12805 -0.06070 0.00000 -0.00454 34 2PY -0.10744 -0.06888 -0.01510 -0.00002 -0.00814 35 2PZ 0.00000 -0.00001 0.00002 0.02196 0.00000 36 3S -0.03826 0.03377 -0.00402 -0.00001 0.00797 37 3PX 0.03574 -0.00857 -0.01603 0.00001 -0.00350 38 3PY 0.01329 0.00146 -0.00129 0.00001 -0.00101 39 3PZ -0.00001 -0.00001 0.00001 0.00674 0.00000 40 4XX 0.03009 0.00855 0.00562 0.00001 -0.00008 41 4YY -0.02540 -0.01132 -0.00683 0.00000 -0.00056 42 4ZZ 0.00015 -0.00041 0.00072 0.00000 -0.00051 43 4XY 0.01658 0.00889 -0.00160 0.00000 -0.00039 44 4XZ 0.00000 0.00000 0.00000 -0.00636 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 46 6 H 1S -0.12950 -0.05782 -0.02838 -0.00002 -0.00138 47 2S -0.19017 -0.09766 -0.04173 -0.00004 -0.00409 48 3PX -0.00063 -0.00132 -0.00119 0.00000 -0.00009 49 3PY 0.00272 0.00061 0.00025 0.00000 -0.00019 50 3PZ 0.00000 0.00000 0.00000 0.00040 0.00000 51 7 O 1S 0.00108 0.00014 -0.00613 0.00000 -0.00100 52 2S -0.00143 -0.00250 0.00915 -0.00001 0.00200 53 2PX 0.22136 0.10730 0.03816 0.00003 -0.00888 54 2PY 0.24379 0.07818 -0.00060 0.00007 0.00121 55 2PZ -0.00002 -0.00002 0.00004 -0.02719 0.00000 56 3S 0.00445 0.00991 0.03529 0.00000 -0.00015 57 3PX 0.15283 0.07359 0.01941 0.00002 -0.00442 58 3PY 0.18302 0.06704 0.00899 0.00005 0.00068 59 3PZ -0.00001 -0.00001 0.00002 -0.02301 0.00000 60 4XX -0.00804 -0.00221 -0.00176 0.00000 0.00074 61 4YY 0.00660 0.00033 -0.00169 0.00000 -0.00026 62 4ZZ 0.00124 -0.00032 0.00017 0.00000 -0.00016 63 4XY -0.00139 0.00025 0.00099 0.00000 -0.00033 64 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 65 4YZ 0.00000 0.00000 0.00000 -0.00061 0.00000 11 12 13 14 15 11 4YY 0.00130 12 4ZZ -0.00017 0.00096 13 4XY 0.00005 -0.00043 0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 -0.00047 0.00049 16 2 H 1S 0.01031 -0.00876 -0.00012 0.00000 -0.00002 17 2S 0.01055 -0.00563 -0.00042 0.00000 -0.00001 18 3PX -0.00003 -0.00019 0.00018 0.00000 0.00000 19 3PY 0.00013 -0.00038 -0.00002 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00026 0.00025 21 3 H 1S -0.00652 0.00398 -0.00400 -0.00796 0.00741 22 2S -0.00413 0.00473 -0.00377 -0.00751 0.00646 23 3PX -0.00021 -0.00017 0.00013 -0.00021 0.00023 24 3PY -0.00022 0.00015 0.00008 0.00014 -0.00012 25 3PZ 0.00036 -0.00013 0.00019 0.00006 -0.00006 26 4 H 1S -0.00654 0.00401 -0.00399 0.00796 -0.00740 27 2S -0.00414 0.00476 -0.00376 0.00750 -0.00645 28 3PX -0.00021 -0.00017 0.00013 0.00021 -0.00023 29 3PY -0.00022 0.00015 0.00008 -0.00014 0.00012 30 3PZ -0.00036 0.00013 -0.00019 0.00006 -0.00006 31 5 C 1S 0.00080 0.00254 -0.00430 0.00000 0.00000 32 2S -0.00287 -0.00598 0.00860 0.00000 0.00000 33 2PX 0.00595 0.00926 -0.00991 0.00000 0.00000 34 2PY 0.00926 0.00227 0.00259 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00564 0.00270 36 3S -0.00016 -0.00508 0.00763 0.00000 0.00000 37 3PX 0.00193 0.00137 -0.00210 0.00000 0.00000 38 3PY 0.00170 -0.00004 0.00177 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00371 0.00108 40 4XX -0.00085 0.00005 -0.00001 0.00000 0.00000 41 4YY 0.00105 0.00004 -0.00030 0.00000 0.00000 42 4ZZ 0.00013 0.00019 -0.00024 0.00000 0.00000 43 4XY 0.00027 -0.00081 0.00064 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00101 -0.00045 45 4YZ 0.00000 0.00000 0.00000 -0.00031 -0.00008 46 6 H 1S 0.00652 -0.00049 0.00314 0.00000 0.00000 47 2S 0.00801 0.00117 -0.00045 0.00000 0.00000 48 3PX 0.00009 0.00009 -0.00015 0.00000 0.00000 49 3PY -0.00010 0.00009 -0.00029 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00010 0.00005 51 7 O 1S 0.00019 -0.00061 0.00037 0.00000 0.00000 52 2S -0.00036 0.00176 -0.00115 0.00000 0.00000 53 2PX 0.00288 -0.00309 0.00598 0.00000 0.00000 54 2PY -0.00248 0.00083 0.00142 0.00000 0.00000 55 2PZ -0.00001 0.00001 0.00000 0.01291 -0.00082 56 3S -0.00031 0.00143 0.00038 0.00000 0.00000 57 3PX 0.00130 -0.00216 0.00361 0.00000 0.00000 58 3PY -0.00241 -0.00010 0.00161 0.00000 0.00000 59 3PZ -0.00001 0.00001 0.00000 0.00859 -0.00099 60 4XX -0.00034 -0.00010 -0.00014 0.00000 0.00000 61 4YY 0.00020 0.00011 -0.00001 0.00000 0.00000 62 4ZZ 0.00001 0.00007 -0.00009 0.00000 0.00000 63 4XY 0.00010 -0.00008 -0.00002 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00061 -0.00004 65 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 16 17 18 19 20 16 2 H 1S 0.21251 17 2S 0.15508 0.13707 18 3PX -0.00045 -0.00045 0.00012 19 3PY 0.00838 0.00497 -0.00002 0.00047 20 3PZ -0.00001 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.02119 -0.03336 -0.00213 0.00200 0.00382 22 2S -0.03886 -0.02874 -0.00169 -0.00027 0.00336 23 3PX 0.00044 -0.00098 0.00005 0.00013 0.00012 24 3PY -0.00517 -0.00376 0.00005 -0.00022 -0.00006 25 3PZ -0.00016 0.00114 0.00011 -0.00020 -0.00003 26 4 H 1S -0.02117 -0.03334 -0.00212 0.00200 -0.00382 27 2S -0.03885 -0.02873 -0.00169 -0.00028 -0.00336 28 3PX 0.00044 -0.00098 0.00005 0.00012 -0.00012 29 3PY -0.00517 -0.00376 0.00004 -0.00022 0.00006 30 3PZ 0.00016 -0.00114 -0.00011 0.00020 -0.00003 31 5 C 1S 0.00667 0.01253 -0.00113 -0.00007 0.00000 32 2S -0.01783 -0.02989 0.00237 0.00023 0.00000 33 2PX 0.02535 0.03421 -0.00449 -0.00182 0.00000 34 2PY 0.02294 0.06701 -0.00320 -0.00113 0.00000 35 2PZ 0.00001 0.00001 0.00000 0.00000 0.00094 36 3S -0.01409 -0.00914 0.00197 -0.00059 0.00000 37 3PX 0.02654 0.01070 -0.00132 0.00050 0.00000 38 3PY 0.00542 0.00380 -0.00072 -0.00018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 40 4XX -0.00203 -0.00945 -0.00004 0.00017 0.00000 41 4YY 0.00702 0.01362 -0.00009 0.00009 0.00000 42 4ZZ 0.00003 0.00079 -0.00007 -0.00005 0.00000 43 4XY 0.00769 0.00332 0.00012 0.00037 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00026 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 6 H 1S 0.02424 0.06094 -0.00119 -0.00029 0.00000 47 2S 0.03854 0.09137 -0.00167 0.00005 0.00000 48 3PX 0.00109 0.00071 -0.00006 0.00001 0.00000 49 3PY 0.00034 -0.00040 0.00001 0.00003 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 7 O 1S 0.00416 -0.00209 0.00002 0.00001 0.00000 52 2S -0.00941 0.00096 0.00005 -0.00018 0.00000 53 2PX 0.02652 -0.00053 -0.00049 0.00108 0.00000 54 2PY 0.00306 -0.08701 -0.00183 -0.00046 0.00000 55 2PZ -0.00004 -0.00002 0.00000 0.00000 -0.00106 56 3S -0.02274 0.00619 0.00037 -0.00031 0.00000 57 3PX 0.01891 -0.00694 -0.00018 0.00078 0.00000 58 3PY -0.00241 -0.06351 -0.00083 -0.00018 0.00000 59 3PZ -0.00003 -0.00002 0.00000 0.00000 -0.00091 60 4XX -0.00135 -0.00124 0.00016 0.00000 0.00000 61 4YY 0.00213 -0.00087 -0.00019 -0.00001 0.00000 62 4ZZ 0.00021 -0.00005 -0.00004 0.00001 0.00000 63 4XY 0.00083 0.00271 0.00006 0.00007 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 65 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 22 23 24 25 21 3 H 1S 0.21222 22 2S 0.16472 0.14303 23 3PX 0.00446 0.00265 0.00024 24 3PY -0.00241 -0.00152 -0.00006 0.00017 25 3PZ -0.00664 -0.00416 -0.00013 0.00008 0.00036 26 4 H 1S -0.01535 -0.03720 -0.00231 0.00137 -0.00479 27 2S -0.03719 -0.03846 -0.00323 0.00185 -0.00253 28 3PX -0.00231 -0.00323 0.00003 0.00005 -0.00007 29 3PY 0.00138 0.00185 0.00005 0.00011 0.00004 30 3PZ 0.00479 0.00253 0.00007 -0.00005 -0.00034 31 5 C 1S 0.00890 0.01209 -0.00076 -0.00057 -0.00023 32 2S -0.02275 -0.02645 0.00194 0.00123 0.00054 33 2PX 0.02817 0.05087 -0.00538 -0.00172 -0.00022 34 2PY 0.00187 0.01060 -0.00160 -0.00084 0.00025 35 2PZ 0.01442 -0.00451 0.00140 -0.00008 -0.00022 36 3S -0.03581 -0.02857 0.00115 0.00110 0.00153 37 3PX 0.00556 0.00052 -0.00058 -0.00085 -0.00009 38 3PY -0.00193 -0.00574 0.00008 -0.00006 0.00016 39 3PZ 0.00116 -0.00883 0.00059 0.00007 -0.00007 40 4XX 0.00460 -0.00074 0.00034 0.00005 -0.00027 41 4YY -0.00155 0.00233 -0.00035 -0.00022 0.00008 42 4ZZ 0.00003 0.00023 -0.00004 -0.00002 0.00003 43 4XY -0.00342 -0.00591 0.00033 -0.00011 0.00009 44 4XZ -0.00853 -0.00865 -0.00019 0.00015 0.00006 45 4YZ 0.00007 0.00085 -0.00004 -0.00001 0.00000 46 6 H 1S -0.00792 0.00668 -0.00131 -0.00065 0.00039 47 2S 0.00115 0.02502 -0.00253 -0.00138 -0.00001 48 3PX 0.00026 0.00042 -0.00006 -0.00004 0.00000 49 3PY 0.00040 0.00025 -0.00001 -0.00002 -0.00001 50 3PZ 0.00027 -0.00006 0.00002 0.00000 0.00000 51 7 O 1S -0.00269 -0.00261 0.00024 -0.00003 0.00006 52 2S 0.00826 0.00821 -0.00078 0.00012 -0.00032 53 2PX -0.02219 -0.05611 0.00319 -0.00002 0.00100 54 2PY -0.00122 -0.03474 0.00121 0.00028 0.00059 55 2PZ -0.05064 -0.06932 -0.00014 0.00107 0.00026 56 3S 0.00943 0.00615 0.00001 0.00051 -0.00051 57 3PX -0.01586 -0.03813 0.00200 -0.00002 0.00074 58 3PY -0.00253 -0.02798 0.00139 0.00039 0.00039 59 3PZ -0.03900 -0.04987 -0.00031 0.00079 0.00022 60 4XX -0.00006 0.00138 -0.00006 0.00003 -0.00002 61 4YY 0.00011 -0.00088 -0.00003 -0.00006 0.00003 62 4ZZ 0.00054 0.00030 0.00000 -0.00002 -0.00002 63 4XY -0.00025 -0.00009 0.00004 -0.00002 -0.00001 64 4XZ 0.00148 0.00263 -0.00003 -0.00004 0.00000 65 4YZ -0.00138 -0.00210 0.00001 0.00003 0.00001 26 27 28 29 30 26 4 H 1S 0.21221 27 2S 0.16470 0.14299 28 3PX 0.00446 0.00264 0.00024 29 3PY -0.00240 -0.00152 -0.00006 0.00017 30 3PZ 0.00665 0.00416 0.00013 -0.00008 0.00036 31 5 C 1S 0.00890 0.01208 -0.00076 -0.00057 0.00023 32 2S -0.02274 -0.02644 0.00194 0.00123 -0.00054 33 2PX 0.02817 0.05085 -0.00538 -0.00172 0.00022 34 2PY 0.00188 0.01063 -0.00160 -0.00084 -0.00025 35 2PZ -0.01443 0.00450 -0.00140 0.00008 -0.00023 36 3S -0.03577 -0.02854 0.00115 0.00110 -0.00153 37 3PX 0.00559 0.00056 -0.00058 -0.00085 0.00009 38 3PY -0.00194 -0.00573 0.00008 -0.00007 -0.00016 39 3PZ -0.00116 0.00884 -0.00059 -0.00007 -0.00007 40 4XX 0.00459 -0.00074 0.00034 0.00005 0.00027 41 4YY -0.00155 0.00233 -0.00035 -0.00022 -0.00008 42 4ZZ 0.00003 0.00023 -0.00004 -0.00002 -0.00003 43 4XY -0.00341 -0.00590 0.00033 -0.00011 -0.00009 44 4XZ 0.00854 0.00865 0.00019 -0.00015 0.00006 45 4YZ -0.00007 -0.00085 0.00004 0.00001 0.00000 46 6 H 1S -0.00789 0.00670 -0.00131 -0.00065 -0.00039 47 2S 0.00118 0.02501 -0.00253 -0.00138 0.00001 48 3PX 0.00026 0.00042 -0.00006 -0.00004 0.00000 49 3PY 0.00040 0.00025 -0.00001 -0.00002 0.00001 50 3PZ -0.00027 0.00006 -0.00002 0.00000 0.00000 51 7 O 1S -0.00268 -0.00261 0.00024 -0.00003 -0.00006 52 2S 0.00825 0.00820 -0.00078 0.00012 0.00032 53 2PX -0.02214 -0.05601 0.00319 -0.00002 -0.00100 54 2PY -0.00121 -0.03466 0.00122 0.00028 -0.00059 55 2PZ 0.05069 0.06935 0.00014 -0.00107 0.00026 56 3S 0.00937 0.00610 0.00000 0.00051 0.00051 57 3PX -0.01581 -0.03806 0.00200 -0.00003 -0.00074 58 3PY -0.00253 -0.02793 0.00139 0.00039 -0.00039 59 3PZ 0.03904 0.04989 0.00031 -0.00079 0.00022 60 4XX -0.00006 0.00138 -0.00006 0.00003 0.00002 61 4YY 0.00012 -0.00087 -0.00003 -0.00006 -0.00003 62 4ZZ 0.00054 0.00030 0.00000 -0.00002 0.00002 63 4XY -0.00025 -0.00009 0.00004 -0.00002 0.00001 64 4XZ -0.00148 -0.00264 0.00003 0.00004 0.00000 65 4YZ 0.00138 0.00210 -0.00001 -0.00003 0.00001 31 32 33 34 35 31 5 C 1S 2.05417 32 2S -0.07546 0.36438 33 2PX 0.00519 -0.00640 0.42807 34 2PY -0.00416 -0.00284 -0.00082 0.42861 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.25912 36 3S -0.13854 0.25371 -0.04889 0.06297 0.00000 37 3PX 0.03063 -0.04892 0.07266 0.01034 0.00000 38 3PY -0.02193 0.04017 0.01403 0.09718 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14684 40 4XX -0.01538 -0.00446 -0.00048 -0.01505 0.00000 41 4YY -0.01447 -0.00920 0.00101 0.01787 0.00000 42 4ZZ -0.01038 -0.01912 -0.00638 0.00334 0.00000 43 4XY 0.00087 -0.00338 -0.02234 0.01004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01492 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01177 46 6 H 1S -0.06185 0.11932 0.02666 0.25880 0.00000 47 2S -0.01328 0.02531 0.04520 0.23953 0.00000 48 3PX 0.00016 -0.00078 0.00580 -0.00135 0.00000 49 3PY 0.00606 -0.01146 -0.00134 -0.00868 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 51 7 O 1S 0.01192 -0.01360 -0.04070 0.02948 0.00000 52 2S -0.02361 0.02743 0.10167 -0.07306 0.00000 53 2PX 0.08560 -0.18659 -0.24542 0.22465 0.00001 54 2PY -0.05678 0.13821 0.21678 -0.07013 0.00000 55 2PZ 0.00000 0.00000 0.00001 0.00000 0.35620 56 3S 0.00569 -0.05442 -0.02866 0.00895 -0.00001 57 3PX 0.04369 -0.08861 -0.11994 0.09917 0.00001 58 3PY -0.02883 0.06790 0.09245 -0.04931 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.22196 60 4XX -0.00620 0.01318 0.00714 -0.01861 0.00000 61 4YY -0.00128 0.00357 0.01137 0.00649 0.00000 62 4ZZ 0.00280 -0.00411 -0.00046 0.00070 0.00000 63 4XY 0.00691 -0.01370 -0.01437 0.00405 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01942 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.01286 36 37 38 39 40 36 3S 0.20933 37 3PX -0.04492 0.03803 38 3PY 0.03463 0.01179 0.03804 39 3PZ 0.00000 0.00000 -0.00001 0.08365 40 4XX -0.00960 0.00640 0.00197 0.00000 0.00411 41 4YY -0.00035 -0.00476 -0.00220 0.00000 -0.00338 42 4ZZ -0.01062 0.00179 -0.00155 0.00000 0.00017 43 4XY 0.00253 0.00117 0.00298 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00904 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00671 0.00000 46 6 H 1S 0.12782 -0.02488 0.05762 0.00000 -0.01902 47 2S 0.06204 -0.03057 0.02674 0.00001 -0.02603 48 3PX -0.00131 0.00132 -0.00007 0.00000 0.00010 49 3PY -0.00913 0.00130 -0.00329 0.00000 0.00043 50 3PZ 0.00000 0.00000 0.00000 0.00255 0.00000 51 7 O 1S 0.02259 -0.00020 -0.00021 0.00000 -0.00731 52 2S -0.06764 -0.00570 0.00731 0.00000 0.01396 53 2PX -0.11864 0.05014 0.07916 0.00000 0.02515 54 2PY 0.04570 0.11704 0.07905 -0.00001 0.03800 55 2PZ 0.00001 0.00001 -0.00002 0.20623 0.00000 56 3S -0.11356 -0.02379 0.01295 0.00000 0.01348 57 3PX -0.06557 0.03713 0.04803 0.00000 0.01859 58 3PY 0.01741 0.07372 0.04892 -0.00001 0.02653 59 3PZ 0.00001 0.00001 -0.00001 0.12898 0.00000 60 4XX 0.00912 -0.00382 -0.00570 0.00000 -0.00124 61 4YY 0.00263 0.00589 0.00477 0.00000 0.00099 62 4ZZ -0.00244 0.00100 -0.00022 0.00000 0.00010 63 4XY -0.00767 -0.00223 -0.00227 0.00000 -0.00057 64 4XZ 0.00000 0.00000 0.00000 -0.01117 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00742 0.00000 41 42 43 44 45 41 4YY 0.00416 42 4ZZ 0.00060 0.00133 43 4XY -0.00054 0.00082 0.00277 44 4XZ 0.00000 0.00000 0.00000 0.00164 45 4YZ 0.00000 0.00000 0.00000 -0.00074 0.00054 46 6 H 1S 0.01713 -0.00497 0.00017 0.00000 0.00000 47 2S 0.02763 -0.00120 -0.00414 0.00000 0.00000 48 3PX -0.00008 -0.00005 -0.00024 0.00000 0.00000 49 3PY -0.00014 0.00055 0.00006 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00020 51 7 O 1S 0.00082 0.00441 0.01088 0.00000 0.00000 52 2S -0.00362 -0.00965 -0.02233 0.00000 0.00000 53 2PX -0.01333 0.01372 0.02708 0.00000 0.00000 54 2PY -0.04587 -0.00791 0.00658 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.02636 -0.01663 56 3S 0.00269 -0.00430 -0.01755 0.00000 0.00000 57 3PX -0.01238 0.00637 0.01491 0.00000 0.00000 58 3PY -0.03096 -0.00324 0.00738 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.01704 -0.01041 60 4XX 0.00033 -0.00077 -0.00108 0.00000 0.00000 61 4YY -0.00131 -0.00010 0.00060 0.00000 0.00000 62 4ZZ -0.00003 0.00026 0.00024 0.00000 0.00000 63 4XY 0.00116 0.00086 0.00057 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00090 65 4YZ 0.00000 0.00000 0.00000 0.00091 -0.00060 46 47 48 49 50 46 6 H 1S 0.22582 47 2S 0.21102 0.25108 48 3PX -0.00086 -0.00058 0.00009 49 3PY -0.00936 -0.00618 0.00004 0.00056 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 7 O 1S 0.00724 0.00179 -0.00026 0.00073 0.00000 52 2S -0.02311 -0.01229 0.00086 -0.00110 0.00000 53 2PX -0.02116 -0.07242 -0.00311 0.00231 0.00000 54 2PY -0.10252 -0.25479 0.00410 -0.00280 0.00000 55 2PZ 0.00000 0.00001 0.00000 0.00000 0.00616 56 3S -0.00466 0.02568 -0.00125 -0.00005 0.00000 57 3PX -0.03182 -0.07362 -0.00135 0.00131 0.00000 58 3PY -0.08374 -0.18300 0.00209 -0.00085 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00384 60 4XX -0.00235 -0.00066 0.00011 -0.00005 0.00000 61 4YY 0.00121 -0.00464 0.00019 -0.00023 0.00000 62 4ZZ -0.00148 -0.00095 0.00001 0.00013 0.00000 63 4XY -0.00099 0.00414 -0.00020 0.00039 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00034 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 51 52 53 54 55 51 7 O 1S 2.07866 52 2S -0.18314 0.51278 53 2PX -0.03613 0.06632 0.68744 54 2PY 0.02505 -0.03932 0.10428 0.76799 55 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.53363 56 3S -0.23818 0.57316 0.25252 -0.20119 -0.00002 57 3PX -0.03104 0.05867 0.39277 0.12621 0.00000 58 3PY 0.02164 -0.03662 0.11848 0.48487 -0.00001 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.33717 60 4XX -0.01076 -0.00982 -0.03985 -0.00411 0.00000 61 4YY -0.01100 -0.01021 0.00544 0.03086 0.00000 62 4ZZ -0.01420 -0.00443 0.00281 0.00084 0.00000 63 4XY -0.00062 -0.00039 0.01307 -0.02422 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02830 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.01898 56 57 58 59 60 56 3S 0.73665 57 3PX 0.14922 0.23254 58 3PY -0.12286 0.10937 0.31345 59 3PZ -0.00001 0.00000 0.00000 0.21350 60 4XX -0.02120 -0.02246 -0.00484 0.00000 0.00271 61 4YY -0.01685 0.00501 0.01915 0.00000 -0.00022 62 4ZZ -0.00390 0.00143 0.00090 0.00000 -0.00002 63 4XY 0.00947 0.00514 -0.01359 0.00000 -0.00074 64 4XZ 0.00000 0.00000 0.00000 -0.01780 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.01196 0.00000 61 62 63 64 65 61 4YY 0.00171 62 4ZZ 0.00024 0.00021 63 4XY -0.00095 0.00012 0.00128 64 4XZ 0.00000 0.00000 0.00000 0.00151 65 4YZ 0.00000 0.00000 0.00000 -0.00101 0.00068 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05225 2 2S -0.01242 0.30809 3 2PX 0.00000 0.00000 0.39495 4 2PY 0.00000 0.00000 0.00000 0.40505 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39307 6 3S -0.03588 0.25051 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10835 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10455 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09893 10 4XX -0.00119 -0.00501 0.00000 0.00000 0.00000 11 4YY -0.00115 -0.00532 0.00000 0.00000 0.00000 12 4ZZ -0.00114 -0.00530 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 H 1S -0.00184 0.02998 0.00004 0.09774 0.00000 17 2S -0.00067 0.01191 -0.00009 0.05879 0.00000 18 3PX 0.00000 0.00000 0.00094 0.00000 0.00000 19 3PY -0.00025 0.00293 0.00000 0.00268 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 21 3 H 1S -0.00172 0.02816 0.02319 0.01089 0.06160 22 2S -0.00072 0.01210 0.01559 0.00647 0.03939 23 3PX -0.00006 0.00073 0.00009 0.00018 0.00129 24 3PY -0.00003 0.00033 0.00017 0.00056 0.00048 25 3PZ -0.00016 0.00183 0.00126 0.00055 0.00031 26 4 H 1S -0.00172 0.02816 0.02315 0.01081 0.06172 27 2S -0.00072 0.01211 0.01556 0.00642 0.03946 28 3PX -0.00006 0.00073 0.00009 0.00018 0.00129 29 3PY -0.00003 0.00032 0.00017 0.00056 0.00048 30 3PZ -0.00016 0.00183 0.00126 0.00055 0.00031 31 5 C 1S 0.00000 -0.00021 -0.00141 -0.00020 0.00000 32 2S -0.00022 0.00577 0.02876 0.00406 0.00000 33 2PX -0.00114 0.02087 0.05951 0.01243 0.00000 34 2PY -0.00023 0.00429 0.01415 -0.00104 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00384 36 3S 0.00036 0.00075 0.02707 0.00247 0.00000 37 3PX 0.00047 0.00068 0.00758 0.00601 0.00000 38 3PY 0.00010 0.00030 0.00047 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00347 40 4XX -0.00014 0.00273 0.00176 0.00143 0.00000 41 4YY 0.00001 -0.00065 -0.00195 -0.00004 0.00000 42 4ZZ 0.00000 -0.00012 -0.00031 -0.00004 0.00000 43 4XY -0.00006 0.00102 0.00253 0.00016 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00152 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 46 6 H 1S 0.00000 -0.00021 -0.00048 -0.00037 0.00000 47 2S 0.00036 -0.00553 -0.00878 -0.00582 0.00000 48 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 49 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 -0.00006 0.00000 0.00000 53 2PX 0.00000 -0.00009 -0.00048 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 56 3S 0.00000 -0.00010 -0.00049 -0.00008 0.00000 57 3PX 0.00011 -0.00287 -0.00842 0.00002 0.00000 58 3PY -0.00001 0.00015 0.00043 0.00032 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 60 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 61 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.42303 7 3PX 0.00000 0.10087 8 3PY 0.00000 0.00000 0.08557 9 3PZ 0.00000 0.00000 0.00000 0.07672 10 4XX -0.00348 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00470 0.00000 0.00000 0.00000 -0.00007 12 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00004 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 H 1S 0.03861 0.00001 0.06106 0.00000 -0.00099 17 2S -0.00873 -0.00018 0.05819 0.00000 -0.00229 18 3PX 0.00000 0.00056 0.00000 0.00000 0.00000 19 3PY 0.00165 0.00000 0.00016 0.00000 -0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 21 3 H 1S 0.03112 0.01459 0.00723 0.03841 -0.00077 22 2S -0.00470 0.01681 0.00637 0.03835 -0.00076 23 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 24 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 25 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 26 4 H 1S 0.03112 0.01457 0.00719 0.03849 -0.00077 27 2S -0.00467 0.01677 0.00633 0.03843 -0.00076 28 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 29 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 30 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 31 5 C 1S 0.00011 -0.00170 0.00007 0.00000 -0.00012 32 2S 0.00289 0.02178 0.00029 0.00000 0.00241 33 2PX 0.02910 0.02132 0.00859 0.00000 0.00119 34 2PY 0.00895 0.00975 -0.00211 0.00000 0.00123 35 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 36 3S -0.01930 0.01856 -0.00086 0.00000 0.00229 37 3PX -0.01964 0.00081 0.00375 0.00000 0.00127 38 3PY -0.00286 -0.00034 -0.00053 0.00000 0.00020 39 3PZ 0.00000 0.00000 0.00000 0.00340 0.00000 40 4XX 0.00865 0.00311 0.00114 0.00000 -0.00003 41 4YY -0.00549 -0.00440 -0.00063 0.00000 -0.00009 42 4ZZ 0.00003 -0.00015 0.00010 0.00000 -0.00004 43 4XY 0.00095 0.00045 0.00015 0.00000 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.00085 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 6 H 1S -0.00799 -0.00653 -0.00363 0.00000 -0.00001 47 2S -0.04464 -0.02556 -0.01235 0.00000 -0.00034 48 3PX 0.00002 0.00005 0.00009 0.00000 0.00000 49 3PY -0.00010 -0.00004 -0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00004 -0.00025 -0.00005 0.00000 0.00000 53 2PX -0.00668 -0.00874 0.00020 0.00000 0.00003 54 2PY 0.00039 0.00041 -0.00001 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 56 3S 0.00049 0.00253 -0.00048 0.00000 -0.00001 57 3PX -0.03091 -0.02627 0.00048 0.00000 0.00052 58 3PY 0.00196 0.00166 0.00096 0.00000 0.00001 59 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 60 4XX -0.00062 -0.00043 0.00002 0.00000 0.00001 61 4YY 0.00023 0.00004 0.00001 0.00000 0.00000 62 4ZZ 0.00004 -0.00003 0.00000 0.00000 0.00000 63 4XY 0.00001 0.00000 -0.00004 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00130 12 4ZZ -0.00006 0.00096 13 4XY 0.00000 0.00000 0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 16 2 H 1S 0.00469 -0.00103 0.00000 0.00000 0.00000 17 2S 0.00455 -0.00198 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 19 3PY 0.00006 -0.00005 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 3 H 1S -0.00100 0.00132 0.00039 0.00183 0.00116 22 2S -0.00148 0.00190 0.00009 0.00042 0.00024 23 3PX -0.00002 -0.00005 0.00000 0.00000 0.00003 24 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 25 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 26 4 H 1S -0.00100 0.00133 0.00038 0.00183 0.00115 27 2S -0.00148 0.00191 0.00009 0.00042 0.00024 28 3PX -0.00002 -0.00004 0.00000 0.00000 0.00003 29 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 30 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 32 2S -0.00023 -0.00033 0.00093 0.00000 0.00000 33 2PX -0.00079 -0.00080 0.00161 0.00000 0.00000 34 2PY -0.00003 -0.00008 0.00007 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00061 0.00011 36 3S -0.00003 -0.00103 0.00043 0.00000 0.00000 37 3PX -0.00075 -0.00050 0.00011 0.00000 0.00000 38 3PY -0.00016 0.00001 0.00017 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00050 0.00006 40 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00004 -0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 6 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 47 2S 0.00072 0.00007 -0.00002 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00002 0.00000 0.00000 0.00000 57 3PX -0.00005 0.00008 0.00003 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 60 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21251 17 2S 0.10209 0.13707 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00047 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.00037 -0.00487 0.00001 0.00003 0.00004 22 2S -0.00567 -0.01139 0.00005 -0.00002 0.00016 23 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 26 4 H 1S -0.00037 -0.00486 0.00001 0.00003 0.00004 27 2S -0.00567 -0.01138 0.00005 -0.00002 0.00016 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00013 -0.00318 0.00001 0.00000 0.00000 33 2PX -0.00026 -0.00245 0.00003 0.00002 0.00000 34 2PY -0.00028 -0.00567 0.00003 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00101 -0.00235 0.00007 -0.00003 0.00000 37 3PX -0.00328 -0.00289 0.00005 -0.00004 0.00000 38 3PY -0.00079 -0.00122 0.00006 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.00001 -0.00088 0.00000 0.00000 0.00000 41 4YY 0.00007 0.00141 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00009 0.00017 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 6 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 47 2S 0.00028 0.00561 -0.00001 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2S 0.00000 0.00002 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00073 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00019 0.00054 0.00000 0.00000 0.00000 57 3PX -0.00051 0.00106 0.00000 -0.00001 0.00000 58 3PY 0.00003 0.00390 0.00001 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00005 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21222 22 2S 0.10844 0.14303 23 3PX 0.00000 0.00000 0.00024 24 3PY 0.00000 0.00000 0.00000 0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00031 -0.00574 0.00000 0.00000 0.00011 27 2S -0.00574 -0.01577 0.00000 0.00000 0.00026 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00017 -0.00284 0.00001 0.00000 0.00000 33 2PX -0.00041 -0.00516 0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 35 2PZ 0.00010 -0.00021 0.00001 0.00000 0.00000 36 3S -0.00259 -0.00739 0.00006 0.00001 -0.00004 37 3PX -0.00098 -0.00020 0.00006 0.00001 -0.00001 38 3PY 0.00003 0.00020 0.00000 0.00000 0.00000 39 3PZ 0.00009 -0.00152 0.00004 0.00000 0.00000 40 4XX 0.00006 -0.00009 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00008 0.00034 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 47 2S 0.00004 0.00386 -0.00005 -0.00002 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 54 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 56 3S 0.00001 0.00018 0.00000 0.00000 0.00000 57 3PX 0.00006 0.00236 -0.00001 0.00000 0.00000 58 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 59 3PZ -0.00005 -0.00092 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21221 27 2S 0.10842 0.14299 28 3PX 0.00000 0.00000 0.00024 29 3PY 0.00000 0.00000 0.00000 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00017 -0.00284 0.00001 0.00000 0.00000 33 2PX -0.00041 -0.00516 0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 35 2PZ 0.00010 -0.00021 0.00001 0.00000 0.00000 36 3S -0.00259 -0.00738 0.00006 0.00001 -0.00004 37 3PX -0.00098 -0.00021 0.00006 0.00001 -0.00001 38 3PY 0.00003 0.00020 0.00000 0.00000 0.00000 39 3PZ 0.00009 -0.00153 0.00004 0.00000 0.00000 40 4XX 0.00006 -0.00009 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00008 0.00034 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 47 2S 0.00004 0.00385 -0.00005 -0.00002 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 54 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 56 3S 0.00001 0.00017 0.00000 0.00000 0.00000 57 3PX 0.00006 0.00236 -0.00001 0.00000 0.00000 58 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 59 3PZ -0.00005 -0.00092 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05417 32 2S -0.01653 0.36438 33 2PX 0.00000 0.00000 0.42807 34 2PY 0.00000 0.00000 0.00000 0.42861 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.25912 36 3S -0.02553 0.20608 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04140 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05537 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08366 40 4XX -0.00122 -0.00317 0.00000 0.00000 0.00000 41 4YY -0.00114 -0.00653 0.00000 0.00000 0.00000 42 4ZZ -0.00082 -0.01358 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 6 H 1S -0.00182 0.03086 0.00056 0.09144 0.00000 47 2S -0.00119 0.01177 0.00071 0.06340 0.00000 48 3PX 0.00000 0.00001 0.00081 0.00004 0.00000 49 3PY -0.00024 0.00321 0.00004 0.00306 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 51 7 O 1S 0.00000 -0.00029 -0.00149 -0.00073 0.00000 52 2S -0.00019 0.00474 0.02313 0.01121 0.00000 53 2PX -0.00140 0.03161 0.03995 0.03834 0.00000 54 2PY -0.00063 0.01579 0.03700 0.00174 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.03217 56 3S 0.00038 -0.02038 -0.00800 -0.00169 0.00000 57 3PX -0.00544 0.04247 0.01182 0.02553 0.00000 58 3PY -0.00242 0.02195 0.02380 -0.00540 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.06285 60 4XX -0.00043 0.00434 0.00167 0.00602 0.00000 61 4YY -0.00004 0.00080 0.00347 -0.00026 0.00000 62 4ZZ 0.00001 -0.00057 -0.00007 -0.00008 0.00000 63 4XY -0.00054 0.00307 0.00330 0.00016 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00413 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 36 37 38 39 40 36 3S 0.20933 37 3PX 0.00000 0.03803 38 3PY 0.00000 0.00000 0.03804 39 3PZ 0.00000 0.00000 0.00000 0.08365 40 4XX -0.00605 0.00000 0.00000 0.00000 0.00411 41 4YY -0.00022 0.00000 0.00000 0.00000 -0.00113 42 4ZZ -0.00669 0.00000 0.00000 0.00000 0.00006 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 6 H 1S 0.04695 -0.00076 0.02950 0.00000 -0.00211 47 2S 0.04302 -0.00106 0.01565 0.00000 -0.00892 48 3PX 0.00001 0.00026 0.00000 0.00000 0.00000 49 3PY 0.00157 -0.00002 0.00019 0.00000 -0.00005 50 3PZ 0.00000 0.00000 0.00000 0.00051 0.00000 51 7 O 1S 0.00114 -0.00002 0.00001 0.00000 -0.00031 52 2S -0.01955 -0.00218 -0.00189 0.00000 0.00363 53 2PX 0.01444 -0.00042 0.00879 0.00000 -0.00451 54 2PY 0.00375 0.01299 0.00643 0.00000 0.00895 55 2PZ 0.00000 0.00000 0.00000 0.03222 0.00000 56 3S -0.06329 -0.01271 -0.00467 0.00000 0.00488 57 3PX 0.02770 0.00509 0.01312 0.00000 -0.00543 58 3PY 0.00496 0.02014 0.01751 0.00000 0.00955 59 3PZ 0.00000 0.00000 0.00000 0.06994 0.00000 60 4XX 0.00336 -0.00118 0.00182 0.00000 -0.00028 61 4YY 0.00088 0.00252 -0.00085 0.00000 0.00036 62 4ZZ -0.00074 0.00039 0.00006 0.00000 0.00002 63 4XY 0.00058 0.00000 0.00018 0.00000 0.00015 64 4XZ 0.00000 0.00000 0.00000 0.00159 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 41 42 43 44 45 41 4YY 0.00416 42 4ZZ 0.00020 0.00133 43 4XY 0.00000 0.00000 0.00277 44 4XZ 0.00000 0.00000 0.00000 0.00164 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 46 6 H 1S 0.00747 -0.00055 0.00001 0.00000 0.00000 47 2S 0.01172 -0.00041 -0.00003 0.00000 0.00000 48 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 49 3PY 0.00006 -0.00006 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 7 O 1S 0.00002 0.00000 -0.00053 0.00000 0.00000 52 2S -0.00053 -0.00052 0.00536 0.00000 0.00000 53 2PX 0.00256 -0.00084 0.00641 0.00000 0.00000 54 2PY -0.00070 -0.00033 -0.00052 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00388 0.00165 56 3S 0.00080 -0.00104 0.00244 0.00000 0.00000 57 3PX 0.00542 -0.00228 0.00095 0.00000 0.00000 58 3PY -0.00410 -0.00078 0.00052 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00357 0.00147 60 4XX 0.00012 -0.00012 0.00028 0.00000 0.00000 61 4YY -0.00011 -0.00001 -0.00003 0.00000 0.00000 62 4ZZ 0.00000 0.00003 -0.00003 0.00000 0.00000 63 4XY -0.00005 -0.00012 0.00004 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00031 0.00021 65 4YZ 0.00000 0.00000 0.00000 0.00022 0.00002 46 47 48 49 50 46 6 H 1S 0.22582 47 2S 0.13891 0.25108 48 3PX 0.00000 0.00000 0.00009 49 3PY 0.00000 0.00000 0.00000 0.00056 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 52 2S -0.00007 -0.00098 0.00000 0.00000 0.00000 53 2PX 0.00006 0.00214 0.00000 0.00000 0.00000 54 2PY -0.00052 -0.01435 0.00001 0.00001 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00022 0.00561 -0.00003 0.00000 0.00000 57 3PX 0.00199 0.01108 0.00001 0.00008 0.00000 58 3PY -0.01000 -0.05256 0.00013 0.00008 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 60 4XX -0.00002 -0.00007 0.00000 0.00000 0.00000 61 4YY 0.00003 -0.00066 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 63 4XY 0.00002 -0.00020 0.00000 0.00001 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 O 1S 2.07866 52 2S -0.04280 0.51278 53 2PX 0.00000 0.00000 0.68744 54 2PY 0.00000 0.00000 0.00000 0.76799 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.53363 56 3S -0.03984 0.43769 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.19698 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.24317 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.16910 60 4XX -0.00036 -0.00537 0.00000 0.00000 0.00000 61 4YY -0.00037 -0.00559 0.00000 0.00000 0.00000 62 4ZZ -0.00048 -0.00242 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.73665 57 3PX 0.00000 0.23254 58 3PY 0.00000 0.00000 0.31345 59 3PZ 0.00000 0.00000 0.00000 0.21350 60 4XX -0.01482 0.00000 0.00000 0.00000 0.00271 61 4YY -0.01178 0.00000 0.00000 0.00000 -0.00007 62 4ZZ -0.00272 0.00000 0.00000 0.00000 -0.00001 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00171 62 4ZZ 0.00008 0.00021 63 4XY 0.00000 0.00000 0.00128 64 4XZ 0.00000 0.00000 0.00000 0.00151 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.68846 3 2PX 0.70467 4 2PY 0.72504 5 2PZ 0.70749 6 3S 0.62815 7 3PX 0.27955 8 3PY 0.33311 9 3PZ 0.33631 10 4XX -0.00669 11 4YY -0.00721 12 4ZZ -0.00930 13 4XY 0.00480 14 4XZ 0.00643 15 4YZ 0.00349 16 2 H 1S 0.52495 17 2S 0.32201 18 3PX 0.00197 19 3PY 0.00760 20 3PZ 0.00218 21 3 H 1S 0.52222 22 2S 0.33234 23 3PX 0.00375 24 3PY 0.00277 25 3PZ 0.00569 26 4 H 1S 0.52221 27 2S 0.33232 28 3PX 0.00375 29 3PY 0.00277 30 3PZ 0.00570 31 5 C 1S 1.99200 32 2S 0.73687 33 2PX 0.74442 34 2PY 0.74560 35 2PZ 0.45306 36 3S 0.44921 37 3PX 0.09385 38 3PY 0.17487 39 3PZ 0.27693 40 4XX 0.01611 41 4YY 0.00660 42 4ZZ -0.02699 43 4XY 0.02278 44 4XZ 0.01268 45 4YZ 0.00393 46 6 H 1S 0.53926 47 2S 0.38623 48 3PX 0.00147 49 3PY 0.00836 50 3PZ 0.00127 51 7 O 1S 1.99265 52 2S 0.91615 53 2PX 1.00643 54 2PY 1.08226 55 2PZ 0.77196 56 3S 1.00988 57 3PX 0.49977 58 3PY 0.58886 59 3PZ 0.51550 60 4XX -0.00342 61 4YY -0.00967 62 4ZZ -0.00641 63 4XY 0.00789 64 4XZ 0.00771 65 4YZ 0.00347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209041 0.358012 0.357086 0.357117 0.305459 -0.120959 2 H 0.358012 0.554471 -0.021710 -0.021701 -0.022207 0.006318 3 H 0.357086 -0.021710 0.572886 -0.026816 -0.020226 0.004015 4 H 0.357117 -0.021701 -0.026816 0.572819 -0.020234 0.004013 5 C 0.305459 -0.022207 -0.020226 -0.020234 4.526264 0.346128 6 H -0.120959 0.006318 0.004015 0.004013 0.346128 0.755459 7 O -0.079504 0.005530 0.001550 0.001543 0.586720 -0.058383 7 1 C -0.079504 2 H 0.005530 3 H 0.001550 4 H 0.001543 5 C 0.586720 6 H -0.058383 7 O 7.925560 Mulliken charges: 1 1 C -0.386252 2 H 0.141288 3 H 0.133216 4 H 0.133259 5 C 0.298096 6 H 0.063409 7 O -0.383016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021511 5 C 0.361505 7 O -0.383016 Electronic spatial extent (au): = 167.4127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4305 Y= 1.0537 Z= -0.0002 Tot= 2.6491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4695 YY= -17.7922 ZZ= -17.6004 XY= 0.8386 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8488 YY= 0.8285 ZZ= 1.0203 XY= 0.8386 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5303 YYY= -1.2056 ZZZ= -0.0018 XYY= 1.0400 XXY= 0.7187 XXZ= -0.0004 XZZ= 0.8612 YZZ= 0.0167 YYZ= 0.0012 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.4397 YYYY= -41.1085 ZZZZ= -22.1668 XXXY= -1.9806 XXXZ= 0.0003 YYYX= 0.4231 YYYZ= -0.0013 ZZZX= 0.0030 ZZZY= 0.0003 XXYY= -31.0644 XXZZ= -25.4087 YYZZ= -11.2416 XXYZ= 0.0014 YYXZ= -0.0017 ZZXY= -1.2292 N-N= 6.950566882454D+01 E-N=-4.981913895151D+02 KE= 1.524241376658D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150654 29.029274 2 O -10.281839 15.884016 3 O -10.198384 15.881304 4 O -1.046273 2.685180 5 O -0.754003 1.464287 6 O -0.580682 1.515553 7 O -0.476813 1.477976 8 O -0.444424 1.073840 9 O -0.433533 1.946912 10 O -0.398270 1.322493 11 O -0.363985 1.739169 12 O -0.254996 2.192064 13 V -0.022230 1.895245 14 V 0.107244 0.982333 15 V 0.130976 1.129215 16 V 0.152389 1.043181 17 V 0.154279 0.915929 18 V 0.254273 1.524103 19 V 0.279198 1.544770 20 V 0.523203 1.924506 21 V 0.532962 2.123763 22 V 0.580937 1.828816 23 V 0.588639 1.762094 24 V 0.663297 2.634662 25 V 0.694070 2.917337 26 V 0.738395 2.107782 27 V 0.827374 2.452325 28 V 0.834482 2.709108 29 V 0.868564 2.287539 30 V 0.898385 2.363651 31 V 0.910779 2.508022 32 V 0.985773 3.437106 33 V 1.077454 3.082350 34 V 1.247031 2.146006 35 V 1.295417 2.377276 36 V 1.441333 2.697451 37 V 1.462775 2.612382 38 V 1.593816 2.621494 39 V 1.710787 2.771475 40 V 1.767359 3.044460 41 V 1.784472 3.088383 42 V 1.902420 2.942705 43 V 1.978925 3.304341 44 V 2.011655 2.878642 45 V 2.019294 3.376977 46 V 2.056999 3.111484 47 V 2.091550 3.403187 48 V 2.238403 3.250632 49 V 2.281402 3.251453 50 V 2.340296 3.627120 51 V 2.523383 3.567693 52 V 2.574819 3.692594 53 V 2.628419 3.732711 54 V 2.668425 4.040513 55 V 2.816077 4.083612 56 V 2.859179 3.921752 57 V 2.945586 4.486214 58 V 2.973905 4.881560 59 V 3.176677 4.838824 60 V 3.390341 5.043796 61 V 3.400984 5.053895 62 V 3.434397 5.179254 63 V 3.855304 10.376862 64 V 4.171574 9.948987 65 V 4.526094 10.063013 Total kinetic energy from orbitals= 1.524241376658D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of ethanal Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.07205 2 C 1 S Val( 2S) 1.14783 -0.29661 3 C 1 S Ryd( 3S) 0.00027 1.21992 4 C 1 S Ryd( 4S) 0.00001 4.30514 5 C 1 px Val( 2p) 1.14072 -0.10871 6 C 1 px Ryd( 3p) 0.00124 0.53662 7 C 1 py Val( 2p) 1.25341 -0.10473 8 C 1 py Ryd( 3p) 0.00139 0.62537 9 C 1 pz Val( 2p) 1.24675 -0.10857 10 C 1 pz Ryd( 3p) 0.00011 0.59808 11 C 1 dxy Ryd( 3d) 0.00049 2.16966 12 C 1 dxz Ryd( 3d) 0.00050 2.31820 13 C 1 dyz Ryd( 3d) 0.00043 2.16613 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.43039 15 C 1 dz2 Ryd( 3d) 0.00052 2.33688 16 H 2 S Val( 1S) 0.74226 0.08262 17 H 2 S Ryd( 2S) 0.00212 0.63208 18 H 2 px Ryd( 2p) 0.00007 2.28702 19 H 2 py Ryd( 2p) 0.00034 3.00487 20 H 2 pz Ryd( 2p) 0.00006 2.29669 21 H 3 S Val( 1S) 0.74306 0.06007 22 H 3 S Ryd( 2S) 0.00090 0.63040 23 H 3 px Ryd( 2p) 0.00018 2.44691 24 H 3 py Ryd( 2p) 0.00009 2.37739 25 H 3 pz Ryd( 2p) 0.00026 2.74976 26 H 4 S Val( 1S) 0.74303 0.06006 27 H 4 S Ryd( 2S) 0.00090 0.63041 28 H 4 px Ryd( 2p) 0.00018 2.44650 29 H 4 py Ryd( 2p) 0.00009 2.37694 30 H 4 pz Ryd( 2p) 0.00026 2.75055 31 C 5 S Cor( 1S) 1.99955 -10.16456 32 C 5 S Val( 2S) 0.94917 -0.23090 33 C 5 S Ryd( 3S) 0.00677 1.09884 34 C 5 S Ryd( 4S) 0.00011 3.77347 35 C 5 px Val( 2p) 0.85060 -0.00893 36 C 5 px Ryd( 3p) 0.01175 0.58799 37 C 5 py Val( 2p) 1.04649 -0.04868 38 C 5 py Ryd( 3p) 0.00480 0.76391 39 C 5 pz Val( 2p) 0.71367 -0.12595 40 C 5 pz Ryd( 3p) 0.00160 0.54064 41 C 5 dxy Ryd( 3d) 0.00134 2.45236 42 C 5 dxz Ryd( 3d) 0.00110 2.13425 43 C 5 dyz Ryd( 3d) 0.00037 1.98996 44 C 5 dx2y2 Ryd( 3d) 0.00289 2.70540 45 C 5 dz2 Ryd( 3d) 0.00029 2.30059 46 H 6 S Val( 1S) 0.85612 0.01638 47 H 6 S Ryd( 2S) 0.00397 0.61910 48 H 6 px Ryd( 2p) 0.00008 2.45741 49 H 6 py Ryd( 2p) 0.00054 2.96145 50 H 6 pz Ryd( 2p) 0.00004 2.19760 51 O 7 S Cor( 1S) 1.99981 -18.88966 52 O 7 S Val( 2S) 1.70565 -0.89981 53 O 7 S Ryd( 3S) 0.00113 1.58563 54 O 7 S Ryd( 4S) 0.00002 3.49745 55 O 7 px Val( 2p) 1.68748 -0.29497 56 O 7 px Ryd( 3p) 0.00138 1.15623 57 O 7 py Val( 2p) 1.78962 -0.27744 58 O 7 py Ryd( 3p) 0.00269 1.12190 59 O 7 pz Val( 2p) 1.31801 -0.24574 60 O 7 pz Ryd( 3p) 0.00022 0.98056 61 O 7 dxy Ryd( 3d) 0.00491 2.29701 62 O 7 dxz Ryd( 3d) 0.00311 1.82592 63 O 7 dyz Ryd( 3d) 0.00140 1.81788 64 O 7 dx2y2 Ryd( 3d) 0.00427 2.03341 65 O 7 dz2 Ryd( 3d) 0.00145 1.98898 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.79378 1.99942 4.78871 0.00566 6.79378 H 2 0.25515 0.00000 0.74226 0.00259 0.74485 H 3 0.25550 0.00000 0.74306 0.00144 0.74450 H 4 0.25553 0.00000 0.74303 0.00144 0.74447 C 5 0.40949 1.99955 3.55993 0.03102 5.59051 H 6 0.13925 0.00000 0.85612 0.00463 0.86075 O 7 -0.52114 1.99981 6.50075 0.02058 8.52114 ======================================================================= * Total * 0.00000 5.99878 17.93386 0.06735 24.00000 Natural Population -------------------------------------------------------- Core 5.99878 ( 99.9797% of 6) Valence 17.93386 ( 99.6326% of 18) Natural Minimal Basis 23.93265 ( 99.7194% of 24) Natural Rydberg Basis 0.06735 ( 0.2806% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.15)2p( 3.64) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) C 5 [core]2S( 0.95)2p( 2.61)3S( 0.01)3p( 0.02)3d( 0.01) H 6 1S( 0.86) O 7 [core]2S( 1.71)2p( 4.80)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.33225 0.66775 3 8 0 1 2 1 0.07 2(2) 1.90 23.33225 0.66775 3 8 0 1 2 1 0.07 3(1) 1.80 23.77851 0.22149 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99878 ( 99.980% of 6) Valence Lewis 17.77973 ( 98.776% of 18) ================== ============================ Total Lewis 23.77851 ( 99.077% of 24) ----------------------------------------------------- Valence non-Lewis 0.18646 ( 0.777% of 24) Rydberg non-Lewis 0.03503 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.22149 ( 0.923% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99040) BD ( 1) C 1 - H 2 ( 62.92%) 0.7932* C 1 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 -0.5051 -0.0023 -0.0001 -0.0054 0.0107 0.8627 -0.0059 -0.0006 0.0000 0.0015 0.0000 0.0000 0.0174 0.0103 ( 37.08%) 0.6089* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0008 -0.0213 0.0000 2. (1.97226) BD ( 1) C 1 - H 3 ( 62.49%) 0.7905* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 -0.4250 -0.0072 0.2839 -0.0102 0.7065 -0.0031 -0.0068 -0.0121 0.0131 0.0013 0.0103 ( 37.51%) 0.6124* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0119 -0.0059 -0.0171 3. (1.97223) BD ( 1) C 1 - H 4 ( 62.50%) 0.7905* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 -0.4245 -0.0072 0.2829 -0.0102 -0.7072 0.0031 -0.0068 0.0121 -0.0131 0.0014 0.0103 ( 37.50%) 0.6124* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0119 -0.0058 0.0171 4. (1.99571) BD ( 1) C 1 - C 5 ( 52.28%) 0.7230* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 0.7987 0.0100 0.3071 0.0069 0.0000 0.0000 0.0146 0.0000 0.0000 0.0144 -0.0101 ( 47.72%) 0.6908* C 5 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6089 0.0025 0.0001 -0.7223 -0.0058 -0.3271 0.0010 0.0000 0.0000 0.0150 0.0000 0.0000 0.0156 -0.0075 5. (1.98984) BD ( 1) C 5 - H 6 ( 58.87%) 0.7673* C 5 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) -0.0001 0.5615 0.0325 0.0016 0.1017 0.0146 0.8198 -0.0198 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0239 -0.0091 ( 41.13%) 0.6413* H 6 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0139 -0.0030 -0.0235 0.0000 6. (1.99828) BD ( 1) C 5 - O 7 ( 33.78%) 0.5812* C 5 s( 31.44%)p 2.18( 68.43%)d 0.00( 0.13%) 0.0000 0.5573 -0.0619 -0.0038 0.6794 0.0705 -0.4653 -0.0352 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0128 -0.0135 ( 66.22%) 0.8137* O 7 s( 42.06%)p 1.37( 57.54%)d 0.01( 0.40%) 0.0000 0.6482 -0.0225 -0.0005 -0.6251 0.0094 0.4294 -0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 0.0218 -0.0286 7. (1.99179) BD ( 2) C 5 - O 7 ( 34.39%) 0.5865* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 0.0330 -0.0232 0.0000 0.0000 ( 65.61%) 0.8100* O 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0106 0.0000 -0.0486 0.0323 0.0000 0.0000 8. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99981) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98299) LP ( 1) O 7 s( 57.94%)p 0.73( 42.01%)d 0.00( 0.05%) -0.0004 0.7611 0.0127 0.0002 0.5369 0.0005 -0.3631 -0.0006 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0072 0.0133 12. (1.88623) LP ( 2) O 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0036 0.0036 -0.0004 -0.5631 -0.0073 -0.8250 -0.0105 0.0000 0.0000 0.0180 0.0000 0.0000 0.0433 -0.0004 13. (0.00173) RY*( 1) C 1 s( 1.34%)p67.71( 90.69%)d 5.95( 7.97%) 0.0000 -0.0020 0.1157 -0.0032 -0.0009 -0.6347 0.0164 0.7098 0.0000 0.0002 0.1664 0.0000 -0.0001 -0.2270 -0.0232 14. (0.00051) RY*( 2) C 1 s( 23.41%)p 3.13( 73.38%)d 0.14( 3.21%) 0.0000 -0.0056 0.4826 -0.0347 0.0188 -0.5790 0.0002 -0.6310 0.0000 -0.0005 0.1777 -0.0001 0.0000 0.0225 0.0003 15. (0.00025) RY*( 3) C 1 s( 0.00%)p 1.00( 34.65%)d 1.89( 65.35%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0004 0.0000 0.0004 -0.0163 -0.5884 0.0002 -0.8083 -0.0076 0.0000 -0.0003 16. (0.00010) RY*( 4) C 1 s( 27.38%)p 0.84( 22.98%)d 1.81( 49.64%) 17. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 65.37%)d 0.53( 34.63%) 18. (0.00001) RY*( 6) C 1 s( 48.92%)p 0.13( 6.60%)d 0.91( 44.48%) 19. (0.00001) RY*( 7) C 1 s( 98.77%)p 0.01( 0.69%)d 0.01( 0.54%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 21. (0.00000) RY*( 9) C 1 s( 0.04%)p99.99( 5.51%)d99.99( 94.46%) 22. (0.00001) RY*(10) C 1 s( 0.14%)p 2.03( 0.28%)d99.99( 99.58%) 23. (0.00213) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) -0.0026 0.9990 0.0446 -0.0019 0.0001 24. (0.00007) RY*( 2) H 2 s( 0.20%)p99.99( 99.80%) 25. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 27. (0.00092) RY*( 1) H 3 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 0.1298 0.0546 0.0472 28. (0.00010) RY*( 2) H 3 s( 1.27%)p77.79( 98.73%) 29. (0.00007) RY*( 3) H 3 s( 0.92%)p99.99( 99.08%) 30. (0.00000) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 31. (0.00092) RY*( 1) H 4 s( 97.79%)p 0.02( 2.21%) -0.0011 0.9889 0.1300 0.0547 -0.0471 32. (0.00010) RY*( 2) H 4 s( 1.27%)p77.66( 98.73%) 33. (0.00007) RY*( 3) H 4 s( 0.92%)p99.99( 99.08%) 34. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 35. (0.01278) RY*( 1) C 5 s( 17.75%)p 4.59( 81.53%)d 0.04( 0.72%) 0.0000 0.0536 0.4142 -0.0559 0.0712 -0.7875 -0.0352 0.4345 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0824 -0.0168 36. (0.00399) RY*( 2) C 5 s( 23.03%)p 0.41( 9.53%)d 2.93( 67.43%) 0.0000 0.0005 0.4786 0.0353 -0.0034 0.2621 -0.0418 0.1576 0.0000 -0.0001 -0.2944 0.0000 0.0000 -0.7663 -0.0207 37. (0.00146) RY*( 3) C 5 s( 0.00%)p 1.00( 58.28%)d 0.72( 41.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0536 0.7615 0.0001 -0.6427 0.0644 -0.0001 -0.0001 38. (0.00134) RY*( 4) C 5 s( 9.43%)p 7.44( 70.22%)d 2.16( 20.35%) 0.0000 -0.0027 0.3023 0.0540 0.0190 -0.3007 -0.0337 -0.7812 0.0000 -0.0002 0.3926 0.0003 -0.0002 -0.2207 -0.0247 39. (0.00010) RY*( 5) C 5 s( 37.78%)p 0.58( 21.82%)d 1.07( 40.40%) 40. (0.00009) RY*( 6) C 5 s( 61.68%)p 0.09( 5.55%)d 0.53( 32.77%) 41. (0.00002) RY*( 7) C 5 s( 20.06%)p 0.45( 9.06%)d 3.53( 70.88%) 42. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 43. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 41.59%)d 1.40( 58.41%) 44. (0.00000) RY*(10) C 5 s( 30.12%)p 0.09( 2.68%)d 2.23( 67.20%) 45. (0.00415) RY*( 1) H 6 s( 99.54%)p 0.00( 0.46%) -0.0127 0.9976 0.0525 0.0434 0.0000 46. (0.00006) RY*( 2) H 6 s( 0.36%)p99.99( 99.64%) 47. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 48. (0.00002) RY*( 4) H 6 s( 0.17%)p99.99( 99.83%) 49. (0.00343) RY*( 1) O 7 s( 0.29%)p99.99( 99.54%)d 0.61( 0.18%) 0.0000 -0.0002 0.0474 -0.0252 0.0065 -0.5579 0.0130 -0.8270 0.0000 0.0000 0.0381 0.0000 0.0000 0.0171 0.0019 50. (0.00034) RY*( 2) O 7 s( 29.76%)p 1.45( 43.27%)d 0.91( 26.97%) 0.0000 0.0208 0.5365 -0.0966 -0.0403 -0.5178 0.0325 0.4024 0.0000 -0.0002 0.4687 0.0000 0.0000 -0.1368 0.1769 51. (0.00010) RY*( 3) O 7 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 52. (0.00005) RY*( 4) O 7 s( 48.77%)p 0.02( 0.82%)d 1.03( 50.41%) 53. (0.00001) RY*( 5) O 7 s( 29.25%)p 1.90( 55.48%)d 0.52( 15.27%) 54. (0.00001) RY*( 6) O 7 s( 74.11%)p 0.00( 0.28%)d 0.35( 25.61%) 55. (0.00000) RY*( 7) O 7 s( 0.00%)p 1.00( 1.25%)d78.86( 98.75%) 56. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 2.19%)d44.56( 97.81%) 57. (0.00000) RY*( 9) O 7 s( 12.00%)p 0.10( 1.20%)d 7.23( 86.80%) 58. (0.00000) RY*(10) O 7 s( 5.82%)p 0.01( 0.08%)d16.17( 94.10%) 59. (0.00734) BD*( 1) C 1 - H 2 ( 37.08%) 0.6089* C 1 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 0.5051 0.0023 0.0001 0.0054 -0.0107 -0.8627 0.0059 0.0006 0.0000 -0.0015 0.0000 0.0000 -0.0174 -0.0103 ( 62.92%) -0.7932* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0008 0.0213 0.0000 60. (0.00594) BD*( 1) C 1 - H 3 ( 37.51%) 0.6124* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 0.4250 0.0072 -0.2839 0.0102 -0.7065 0.0031 0.0068 0.0121 -0.0131 -0.0013 -0.0103 ( 62.49%) -0.7905* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0119 0.0059 0.0171 61. (0.00594) BD*( 1) C 1 - H 4 ( 37.50%) 0.6124* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 0.4245 0.0072 -0.2829 0.0102 0.7072 -0.0031 0.0068 -0.0121 0.0131 -0.0014 -0.0103 ( 62.50%) -0.7905* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0119 0.0058 -0.0171 62. (0.04965) BD*( 1) C 1 - C 5 ( 47.72%) 0.6908* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) -0.0002 -0.5167 0.0102 0.0001 -0.7987 -0.0100 -0.3071 -0.0069 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0144 0.0101 ( 52.28%) -0.7230* C 5 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) -0.0001 -0.6089 -0.0025 -0.0001 0.7223 0.0058 0.3271 -0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0156 0.0075 63. (0.06464) BD*( 1) C 5 - H 6 ( 41.13%) 0.6413* C 5 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) 0.0001 -0.5615 -0.0325 -0.0016 -0.1017 -0.0146 -0.8198 0.0198 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0239 0.0091 ( 58.87%) -0.7673* H 6 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0139 0.0030 0.0235 0.0000 64. (0.00683) BD*( 1) C 5 - O 7 ( 66.22%) 0.8137* C 5 s( 31.44%)p 2.18( 68.43%)d 0.00( 0.13%) 0.0000 0.5573 -0.0619 -0.0038 0.6794 0.0705 -0.4653 -0.0352 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0128 -0.0135 ( 33.78%) -0.5812* O 7 s( 42.06%)p 1.37( 57.54%)d 0.01( 0.40%) 0.0000 0.6482 -0.0225 -0.0005 -0.6251 0.0094 0.4294 -0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 0.0218 -0.0286 65. (0.04613) BD*( 2) C 5 - O 7 ( 65.61%) 0.8100* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 0.0330 -0.0232 0.0000 0.0000 ( 34.39%) -0.5865* O 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0106 0.0000 -0.0486 0.0323 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 270.9 90.0 269.6 1.2 -- -- -- 2. BD ( 1) C 1 - H 3 36.7 145.8 36.0 147.7 1.3 -- -- -- 3. BD ( 1) C 1 - H 4 143.4 145.8 144.0 147.7 1.3 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 21.4 -- -- -- 90.0 204.1 2.8 5. BD ( 1) C 5 - H 6 90.0 86.6 90.0 81.7 4.9 -- -- -- 7. BD ( 2) C 5 - O 7 90.0 326.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 7 -- -- 90.0 325.9 -- -- -- -- 12. LP ( 2) O 7 -- -- 90.0 235.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 35. RY*( 1) C 5 0.62 1.18 0.024 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 5 - H 6 2.79 0.92 0.046 1. BD ( 1) C 1 - H 2 / 64. BD*( 1) C 5 - O 7 0.75 1.13 0.026 2. BD ( 1) C 1 - H 3 / 37. RY*( 3) C 5 0.60 1.72 0.029 2. BD ( 1) C 1 - H 3 / 64. BD*( 1) C 5 - O 7 1.69 1.13 0.039 2. BD ( 1) C 1 - H 3 / 65. BD*( 2) C 5 - O 7 4.87 0.53 0.045 3. BD ( 1) C 1 - H 4 / 37. RY*( 3) C 5 0.60 1.72 0.029 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 5 - O 7 1.69 1.13 0.039 3. BD ( 1) C 1 - H 4 / 65. BD*( 2) C 5 - O 7 4.88 0.53 0.045 4. BD ( 1) C 1 - C 5 / 49. RY*( 1) O 7 1.38 1.78 0.044 5. BD ( 1) C 5 - H 6 / 13. RY*( 1) C 1 0.91 1.31 0.031 5. BD ( 1) C 5 - H 6 / 49. RY*( 1) O 7 1.69 1.68 0.048 5. BD ( 1) C 5 - H 6 / 59. BD*( 1) C 1 - H 2 2.34 1.00 0.043 6. BD ( 1) C 5 - O 7 / 35. RY*( 1) C 5 1.30 1.74 0.043 7. BD ( 2) C 5 - O 7 / 60. BD*( 1) C 1 - H 3 1.53 0.81 0.031 7. BD ( 2) C 5 - O 7 / 61. BD*( 1) C 1 - H 4 1.53 0.81 0.032 9. CR ( 1) C 5 / 14. RY*( 2) C 1 1.06 10.95 0.096 9. CR ( 1) C 5 / 50. RY*( 2) O 7 0.54 11.69 0.071 10. CR ( 1) O 7 / 35. RY*( 1) C 5 5.33 19.55 0.289 11. LP ( 1) O 7 / 35. RY*( 1) C 5 12.73 1.36 0.117 11. LP ( 1) O 7 / 62. BD*( 1) C 1 - C 5 1.46 1.09 0.036 11. LP ( 1) O 7 / 63. BD*( 1) C 5 - H 6 1.11 1.10 0.032 12. LP ( 2) O 7 / 36. RY*( 2) C 5 2.06 2.39 0.064 12. LP ( 2) O 7 / 45. RY*( 1) H 6 0.55 0.88 0.020 12. LP ( 2) O 7 / 62. BD*( 1) C 1 - C 5 19.83 0.66 0.104 12. LP ( 2) O 7 / 63. BD*( 1) C 5 - H 6 22.12 0.67 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.99040 -0.51622 63(v),64(v),35(v) 2. BD ( 1) C 1 - H 3 1.97226 -0.51811 65(v),64(v),37(v) 3. BD ( 1) C 1 - H 4 1.97223 -0.51810 65(v),64(v),37(v) 4. BD ( 1) C 1 - C 5 1.99571 -0.65105 49(v) 5. BD ( 1) C 5 - H 6 1.98984 -0.54345 59(v),49(v),13(v) 6. BD ( 1) C 5 - O 7 1.99828 -1.07915 35(g) 7. BD ( 2) C 5 - O 7 1.99179 -0.38194 61(v),60(v) 8. CR ( 1) C 1 1.99942 -10.07203 9. CR ( 1) C 5 1.99956 -10.16461 14(v),50(v) 10. CR ( 1) O 7 1.99981 -18.89079 35(v) 11. LP ( 1) O 7 1.98299 -0.69361 35(v),62(v),63(v) 12. LP ( 2) O 7 1.88623 -0.26477 63(v),62(v),36(v),45(r) 13. RY*( 1) C 1 0.00173 0.76643 14. RY*( 2) C 1 0.00051 0.78268 15. RY*( 3) C 1 0.00025 1.73087 16. RY*( 4) C 1 0.00010 1.52422 17. RY*( 5) C 1 0.00000 1.17918 18. RY*( 6) C 1 0.00001 1.60577 19. RY*( 7) C 1 0.00001 4.27213 20. RY*( 8) C 1 0.00000 2.16725 21. RY*( 9) C 1 0.00000 2.32225 22. RY*( 10) C 1 0.00001 2.33719 23. RY*( 1) H 2 0.00213 0.63339 24. RY*( 2) H 2 0.00007 2.28628 25. RY*( 3) H 2 0.00006 2.29669 26. RY*( 4) H 2 0.00000 2.99837 27. RY*( 1) H 3 0.00092 0.66863 28. RY*( 2) H 3 0.00010 2.29425 29. RY*( 3) H 3 0.00007 2.26682 30. RY*( 4) H 3 0.00000 2.96999 31. RY*( 1) H 4 0.00092 0.66875 32. RY*( 2) H 4 0.00010 2.29418 33. RY*( 3) H 4 0.00007 2.26679 34. RY*( 4) H 4 0.00000 2.96992 35. RY*( 1) C 5 0.01278 0.66403 36. RY*( 2) C 5 0.00399 2.12151 37. RY*( 3) C 5 0.00146 1.19851 38. RY*( 4) C 5 0.00134 1.13201 39. RY*( 5) C 5 0.00010 2.40956 40. RY*( 6) C 5 0.00009 1.92983 41. RY*( 7) C 5 0.00002 2.83279 42. RY*( 8) C 5 0.00000 1.96831 43. RY*( 9) C 5 0.00000 1.49877 44. RY*( 10) C 5 0.00000 2.54595 45. RY*( 1) H 6 0.00415 0.61132 46. RY*( 2) H 6 0.00006 2.46334 47. RY*( 3) H 6 0.00004 2.19760 48. RY*( 4) H 6 0.00002 2.95173 49. RY*( 1) O 7 0.00343 1.13316 50. RY*( 2) O 7 0.00034 1.52280 51. RY*( 3) O 7 0.00010 1.00682 52. RY*( 4) O 7 0.00005 2.41967 53. RY*( 5) O 7 0.00001 1.30998 54. RY*( 6) O 7 0.00001 3.13234 55. RY*( 7) O 7 0.00000 1.82902 56. RY*( 8) O 7 0.00000 1.78940 57. RY*( 9) O 7 0.00000 2.16966 58. RY*( 10) O 7 0.00000 1.98962 59. BD*( 1) C 1 - H 2 0.00734 0.45361 60. BD*( 1) C 1 - H 3 0.00594 0.42963 61. BD*( 1) C 1 - H 4 0.00594 0.42960 62. BD*( 1) C 1 - C 5 0.04965 0.39154 63. BD*( 1) C 5 - H 6 0.06464 0.40636 64. BD*( 1) C 5 - O 7 0.00683 0.61038 65. BD*( 2) C 5 - O 7 0.04613 0.00864 ------------------------------- Total Lewis 23.77851 ( 99.0771%) Valence non-Lewis 0.18646 ( 0.7769%) Rydberg non-Lewis 0.03503 ( 0.1460%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RB3LYP|6-31G(d,p)|C2H4O1|JD2615|25 -Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Optimisation of ethanal||0,1|C,-3.8365657 568,-1.1928686422,2.2437651205|H,-3.2184289369,-2.0921105336,2.2525349 952|H,-3.576951389,-0.5494171237,3.0933732457|H,-4.8932403908,-1.46140 38687,2.3646636231|C,-3.6478641352,-0.4351783579,0.9545656577|H,-4.248 0943106,0.4999313196,0.8704410639|O,-2.9132636906,-0.7786947334,0.0555 90774||Version=EM64W-G09RevD.01|State=1-A|HF=-153.8357283|RMSD=4.281e- 009|RMSF=5.758e-006|Dipole=-0.5707493,0.1365897,0.8612865|Quadrupole=0 .1996343,0.7843324,-0.9839667,0.010373,0.9982725,-0.0508735|PG=C01 [X( C2H4O1)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 16:43:06 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.chk" ----------------------- Optimisation of ethanal ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8365657568,-1.1928686422,2.2437651205 H,0,-3.2184289369,-2.0921105336,2.2525349952 H,0,-3.576951389,-0.5494171237,3.0933732457 H,0,-4.8932403908,-1.4614038687,2.3646636231 C,0,-3.6478641352,-0.4351783579,0.9545656577 H,0,-4.2480943106,0.4999313196,0.8704410639 O,0,-2.9132636906,-0.7786947334,0.055590774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5072 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.1144 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2107 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0623 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5002 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.6318 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7537 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7512 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.7702 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 124.6418 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.588 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.9558 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 0.0433 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -58.3911 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 121.608 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 58.4853 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -121.5156 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 -3.836566 -1.192869 2.243765 2 1 0 -3.218429 -2.092111 2.252535 3 1 0 -3.576951 -0.549417 3.093373 4 1 0 -4.893240 -1.461404 2.364664 5 6 0 -3.647864 -0.435178 0.954566 6 1 0 -4.248094 0.499931 0.870441 7 8 0 -2.913264 -0.778695 0.055591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.096934 1.793168 0.000000 4 H 1.096945 1.793142 1.759362 0.000000 5 C 1.507229 2.148153 2.143030 2.143007 0.000000 6 H 2.218321 3.112728 2.548135 2.548676 1.114353 7 O 2.410837 2.577741 3.117879 3.117405 1.210701 6 7 6 H 0.000000 7 O 2.020059 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -1.170150 -0.149114 0.000012 2 1 0 -1.153687 -1.240230 0.000786 3 1 0 -1.712522 0.219722 0.879248 4 1 0 -1.711982 0.218427 -0.880114 5 6 0 0.233503 0.399973 0.000002 6 1 0 0.299700 1.512358 0.000016 7 8 0 1.237296 -0.276929 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8686747 10.0889912 9.0473530 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5056688245 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 5.50D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt.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=3221787. 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) = -153.835728327 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 65 NBasis= 65 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 65 NOA= 12 NOB= 12 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=3189232. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.65D-15 4.17D-09 XBig12= 2.26D+01 3.52D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.65D-15 4.17D-09 XBig12= 5.41D+00 6.30D-01. 21 vectors produced by pass 2 Test12= 2.65D-15 4.17D-09 XBig12= 2.81D-02 4.60D-02. 21 vectors produced by pass 3 Test12= 2.65D-15 4.17D-09 XBig12= 6.39D-05 1.47D-03. 21 vectors produced by pass 4 Test12= 2.65D-15 4.17D-09 XBig12= 7.77D-08 5.61D-05. 9 vectors produced by pass 5 Test12= 2.65D-15 4.17D-09 XBig12= 4.46D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 2.65D-15 4.17D-09 XBig12= 3.78D-14 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 116 with 24 vectors. Isotropic polarizability for W= 0.000000 24.06 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15065 -10.28184 -10.19838 -1.04627 -0.75400 Alpha occ. eigenvalues -- -0.58068 -0.47681 -0.44442 -0.43353 -0.39827 Alpha occ. eigenvalues -- -0.36399 -0.25500 Alpha virt. eigenvalues -- -0.02223 0.10724 0.13098 0.15239 0.15428 Alpha virt. eigenvalues -- 0.25427 0.27920 0.52320 0.53296 0.58094 Alpha virt. eigenvalues -- 0.58864 0.66330 0.69407 0.73839 0.82737 Alpha virt. eigenvalues -- 0.83448 0.86856 0.89838 0.91078 0.98577 Alpha virt. eigenvalues -- 1.07745 1.24703 1.29542 1.44133 1.46278 Alpha virt. eigenvalues -- 1.59382 1.71079 1.76736 1.78447 1.90242 Alpha virt. eigenvalues -- 1.97892 2.01165 2.01929 2.05700 2.09155 Alpha virt. eigenvalues -- 2.23840 2.28140 2.34030 2.52338 2.57482 Alpha virt. eigenvalues -- 2.62842 2.66843 2.81608 2.85918 2.94559 Alpha virt. eigenvalues -- 2.97390 3.17668 3.39034 3.40098 3.43440 Alpha virt. eigenvalues -- 3.85530 4.17157 4.52609 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15065 -10.28184 -10.19838 -1.04627 -0.75400 1 1 C 1S 0.00001 0.00136 0.99290 -0.01752 -0.18197 2 2S 0.00003 -0.00005 0.05012 0.03143 0.35206 3 2PX 0.00003 -0.00029 -0.00011 0.02633 0.03667 4 2PY 0.00006 -0.00012 0.00014 0.00397 0.03187 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00011 0.00324 -0.01756 0.01340 0.30627 7 3PX 0.00011 0.00166 -0.00132 0.00457 0.00503 8 3PY -0.00083 0.00110 -0.00065 -0.01097 0.00938 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00050 -0.00917 0.00706 -0.00401 11 4YY 0.00004 -0.00026 -0.00901 -0.00158 -0.00814 12 4ZZ 0.00002 -0.00018 -0.00898 -0.00163 -0.00915 13 4XY 0.00003 -0.00010 -0.00008 0.00180 0.00380 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 H 1S -0.00003 -0.00005 -0.00010 0.00770 0.10752 17 2S -0.00046 0.00034 0.00260 -0.00327 0.02533 18 3PX 0.00005 -0.00002 0.00005 0.00082 0.00004 19 3PY -0.00003 0.00008 -0.00016 0.00111 0.01111 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3 H 1S 0.00003 -0.00014 -0.00011 0.00573 0.11782 22 2S 0.00010 0.00029 0.00264 0.00058 0.03077 23 3PX -0.00003 0.00009 -0.00006 0.00001 0.00642 24 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00324 25 3PZ -0.00002 -0.00005 0.00019 -0.00066 -0.00920 26 4 H 1S 0.00003 -0.00014 -0.00011 0.00573 0.11782 27 2S 0.00010 0.00029 0.00264 0.00058 0.03077 28 3PX -0.00003 0.00009 -0.00006 0.00001 0.00641 29 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00323 30 3PZ 0.00002 0.00005 -0.00019 0.00066 0.00921 31 5 C 1S 0.00002 0.99284 -0.00162 -0.11873 -0.08034 32 2S 0.00051 0.04860 -0.00037 0.23117 0.16339 33 2PX -0.00007 0.00071 0.00013 0.15060 -0.18335 34 2PY 0.00001 -0.00045 0.00012 -0.10779 0.01344 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00286 -0.00893 0.00479 0.08084 0.11795 37 3PX -0.00221 0.00298 -0.00258 -0.02039 -0.03662 38 3PY 0.00191 -0.00096 -0.00135 0.01903 0.01270 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00061 -0.00869 -0.00043 0.00985 0.00265 41 4YY -0.00027 -0.00900 -0.00016 -0.00850 -0.00323 42 4ZZ -0.00001 -0.00968 -0.00018 -0.01967 -0.00584 43 4XY 0.00046 -0.00054 -0.00014 -0.02348 0.01407 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 6 H 1S -0.00004 -0.00036 -0.00011 0.03001 0.05457 47 2S -0.00048 0.00207 0.00041 -0.00829 0.01187 48 3PX 0.00002 -0.00013 0.00005 0.00148 -0.00235 49 3PY 0.00005 0.00022 -0.00006 -0.00678 -0.00465 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.99277 -0.00017 -0.00003 -0.19509 0.05406 52 2S 0.02576 0.00033 -0.00013 0.42665 -0.12359 53 2PX -0.00098 0.00005 0.00002 -0.13656 -0.01766 54 2PY 0.00066 0.00000 -0.00002 0.09062 -0.01506 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.01345 -0.00247 0.00026 0.39010 -0.12761 57 3PX -0.00129 0.00144 0.00013 -0.04515 -0.01451 58 3PY 0.00080 -0.00125 0.00037 0.02882 -0.00112 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00769 -0.00015 -0.00005 0.00451 0.00546 61 4YY -0.00791 -0.00001 0.00002 -0.00417 -0.00026 62 4ZZ -0.00809 0.00037 -0.00018 -0.00561 -0.00043 63 4XY -0.00028 0.00032 -0.00005 -0.01123 -0.00063 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.58068 -0.47681 -0.44442 -0.43353 -0.39827 1 1 C 1S 0.07185 -0.01348 -0.00001 -0.00693 0.00350 2 2S -0.14324 0.02368 0.00001 0.01254 -0.00691 3 2PX 0.13300 -0.27530 0.00001 -0.19722 -0.11550 4 2PY 0.11060 0.11866 0.00001 -0.20505 0.35903 5 2PZ 0.00001 -0.00001 0.38136 0.00003 0.00002 6 3S -0.16898 0.03493 0.00001 0.01428 -0.01884 7 3PX 0.03489 -0.10763 0.00000 -0.09340 -0.05240 8 3PY 0.02926 0.06762 0.00000 -0.10713 0.15483 9 3PZ 0.00000 -0.00001 0.16709 0.00003 0.00000 10 4XX 0.01153 -0.01164 0.00001 -0.00796 0.00857 11 4YY 0.00130 -0.00160 0.00003 0.00762 -0.02022 12 4ZZ -0.00060 0.01100 -0.00003 0.00240 0.01303 13 4XY 0.01035 -0.00465 -0.00001 -0.00774 -0.00624 14 4XZ 0.00000 -0.00001 -0.00817 0.00000 -0.00001 15 4YZ 0.00000 0.00002 0.01405 -0.00001 0.00003 16 2 H 1S -0.11271 -0.05617 0.00017 0.13158 -0.24724 17 2S -0.06183 -0.03187 0.00014 0.08020 -0.21747 18 3PX 0.00156 -0.00590 0.00000 -0.00425 -0.00079 19 3PY -0.00710 -0.00133 0.00001 0.00362 -0.00663 20 3PZ 0.00001 0.00000 0.00688 0.00000 0.00001 21 3 H 1S -0.07423 0.11779 0.19386 0.02829 0.11897 22 2S -0.03654 0.08570 0.15798 0.02258 0.10646 23 3PX -0.00052 -0.00078 0.00656 -0.00307 0.00040 24 3PY 0.00391 -0.00012 -0.00309 -0.00414 0.00498 25 3PZ 0.00485 -0.00574 -0.00166 -0.00132 -0.00544 26 4 H 1S -0.07427 0.11764 -0.19405 0.02835 0.11861 27 2S -0.03657 0.08558 -0.15813 0.02264 0.10612 28 3PX -0.00052 -0.00079 -0.00656 -0.00307 0.00038 29 3PY 0.00390 -0.00011 0.00308 -0.00414 0.00499 30 3PZ -0.00486 0.00574 -0.00168 0.00132 0.00543 31 5 C 1S -0.13616 0.04630 0.00000 -0.00888 -0.00535 32 2S 0.29257 -0.11133 -0.00001 0.03095 0.02146 33 2PX -0.02974 0.09606 -0.00004 0.36734 0.06757 34 2PY 0.21522 0.31460 0.00001 -0.00583 -0.20786 35 2PZ 0.00000 0.00000 0.23333 0.00002 0.00000 36 3S 0.27466 -0.08757 -0.00002 0.00207 -0.02012 37 3PX -0.03995 0.05140 -0.00002 0.09179 -0.01963 38 3PY 0.07910 0.08670 0.00001 0.02063 -0.05252 39 3PZ 0.00000 0.00000 0.12100 0.00001 0.00000 40 4XX -0.01482 0.00929 0.00000 0.00107 0.00792 41 4YY -0.00132 0.00124 0.00000 -0.00446 -0.01489 42 4ZZ -0.00996 0.00444 0.00000 -0.00478 -0.00231 43 4XY 0.00543 -0.00115 0.00000 -0.00576 -0.01671 44 4XZ 0.00000 0.00000 -0.00156 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00944 0.00000 0.00000 46 6 H 1S 0.21398 0.12178 0.00001 0.01638 -0.12766 47 2S 0.11015 0.10940 0.00001 0.00241 -0.12522 48 3PX -0.00175 0.00021 0.00000 0.00581 0.00066 49 3PY -0.01333 -0.00373 0.00000 -0.00135 0.00308 50 3PZ 0.00000 0.00000 0.00409 0.00000 0.00000 51 7 O 1S 0.07004 -0.05294 -0.00001 0.06668 0.02451 52 2S -0.16063 0.11483 0.00001 -0.13192 -0.04482 53 2PX -0.06118 0.29932 0.00003 -0.24281 -0.25889 54 2PY 0.12791 0.06364 -0.00004 0.34902 0.06771 55 2PZ 0.00000 -0.00001 0.20785 0.00003 -0.00001 56 3S -0.20789 0.20754 0.00005 -0.31557 -0.11669 57 3PX -0.03797 0.15965 0.00001 -0.11364 -0.14255 58 3PY 0.06793 0.04068 -0.00002 0.18424 0.03813 59 3PZ 0.00000 -0.00001 0.11758 0.00002 -0.00001 60 4XX 0.00458 -0.02561 0.00000 0.01142 0.01604 61 4YY 0.00958 0.00760 0.00000 0.01980 -0.00124 62 4ZZ -0.00209 0.00142 0.00000 0.00118 0.00036 63 4XY -0.01059 0.00243 0.00000 -0.01729 -0.00669 64 4XZ 0.00000 0.00000 -0.01338 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00822 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.36399 -0.25500 -0.02223 0.10724 0.13098 1 1 C 1S 0.00000 -0.03797 0.00000 -0.12269 -0.09173 2 2S -0.00001 0.07293 -0.00001 0.14408 0.11555 3 2PX 0.00000 0.22299 0.00000 -0.23186 0.08249 4 2PY 0.00003 0.06506 -0.00002 0.02857 -0.11055 5 2PZ -0.22604 0.00002 -0.02225 -0.00003 -0.00046 6 3S -0.00001 0.29476 0.00000 2.06180 1.46345 7 3PX -0.00001 0.16159 0.00005 -0.60557 0.29573 8 3PY 0.00005 0.04118 -0.00017 0.00067 -0.10163 9 3PZ -0.10219 0.00007 0.03745 -0.00013 -0.00159 10 4XX 0.00000 0.00286 0.00000 -0.00631 -0.00385 11 4YY -0.00002 -0.00538 -0.00002 -0.00867 -0.01733 12 4ZZ 0.00003 -0.00401 0.00002 -0.02034 -0.00175 13 4XY 0.00001 0.00564 0.00001 0.00922 -0.01336 14 4XZ 0.01724 0.00000 0.03304 0.00001 -0.00001 15 4YZ -0.00704 0.00000 0.00418 -0.00001 0.00003 16 2 H 1S -0.00014 -0.01827 -0.00010 -0.00815 -0.05315 17 2S -0.00010 -0.09651 -0.00038 -0.64794 -0.96180 18 3PX 0.00000 0.00151 0.00000 -0.00740 0.00656 19 3PY -0.00001 0.00004 0.00000 0.00274 0.00661 20 3PZ -0.00415 0.00000 -0.00115 0.00000 -0.00002 21 3 H 1S -0.13875 -0.03193 -0.09998 -0.04012 0.01251 22 2S -0.14273 -0.06862 -0.22097 -1.22000 -0.24612 23 3PX -0.00303 0.00390 0.00521 -0.00217 0.00171 24 3PY 0.00249 0.00149 0.00258 -0.00337 -0.00213 25 3PZ 0.00100 0.00165 0.00034 -0.00688 -0.00085 26 4 H 1S 0.13889 -0.03193 0.10008 -0.04008 0.01227 27 2S 0.14284 -0.06854 0.22136 -1.21968 -0.25005 28 3PX 0.00303 0.00390 -0.00522 -0.00218 0.00172 29 3PY -0.00248 0.00149 -0.00258 -0.00335 -0.00215 30 3PZ 0.00102 -0.00165 0.00034 0.00689 0.00085 31 5 C 1S 0.00000 -0.00190 0.00000 -0.03135 0.10428 32 2S 0.00000 0.01677 0.00000 0.10636 -0.14242 33 2PX 0.00000 -0.09014 0.00001 -0.01400 0.05886 34 2PY -0.00001 -0.11821 0.00000 0.14363 -0.26892 35 2PZ 0.27407 0.00000 0.51063 0.00001 0.00007 36 3S 0.00001 -0.02429 0.00004 0.25937 -1.61823 37 3PX 0.00001 0.06471 0.00000 -0.02156 0.35479 38 3PY -0.00002 0.03913 0.00005 0.40989 -0.63227 39 3PZ 0.16488 -0.00001 0.55626 0.00003 0.00043 40 4XX 0.00000 0.03877 0.00000 0.00400 0.00847 41 4YY 0.00000 -0.04088 0.00000 0.00304 0.02043 42 4ZZ 0.00000 0.00116 0.00000 -0.00502 0.00079 43 4XY 0.00000 0.01704 0.00000 -0.00087 0.01090 44 4XZ 0.02856 0.00000 -0.02362 0.00000 0.00001 45 4YZ -0.01344 0.00000 0.01642 0.00000 0.00003 46 6 H 1S -0.00001 -0.17846 0.00001 0.01550 0.10248 47 2S -0.00001 -0.29247 -0.00003 -0.64374 1.62024 48 3PX 0.00000 0.00004 0.00000 0.00123 0.00410 49 3PY 0.00000 0.00282 0.00000 -0.00311 0.00895 50 3PZ 0.00472 0.00000 0.01854 0.00000 0.00001 51 7 O 1S 0.00000 -0.00033 0.00000 -0.01170 -0.00144 52 2S 0.00001 0.00441 0.00000 0.01810 0.02445 53 2PX 0.00000 0.32472 0.00000 -0.04996 -0.01772 54 2PY 0.00001 0.47827 -0.00002 -0.07171 0.04654 55 2PZ 0.47288 -0.00002 -0.42900 -0.00002 -0.00002 56 3S -0.00002 -0.01349 0.00001 0.17618 -0.09294 57 3PX 0.00001 0.23207 -0.00001 -0.12305 0.02186 58 3PY 0.00000 0.33797 -0.00002 -0.06845 0.09787 59 3PZ 0.30483 -0.00001 -0.44797 -0.00001 -0.00012 60 4XX 0.00000 -0.01339 0.00000 0.00172 0.01011 61 4YY 0.00000 0.01520 0.00000 -0.00532 0.00554 62 4ZZ 0.00000 0.00139 0.00000 -0.00450 0.00206 63 4XY 0.00000 -0.00714 0.00000 -0.00605 0.00416 64 4XZ -0.02404 0.00000 -0.00042 0.00000 0.00001 65 4YZ 0.01645 0.00000 0.00078 0.00000 0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.15239 0.15428 0.25427 0.27920 0.52320 1 1 C 1S -0.00663 0.00013 -0.07402 -0.02509 0.00000 2 2S 0.00771 -0.00017 0.03626 0.04697 0.00002 3 2PX -0.00822 -0.00001 0.13435 0.17403 0.00001 4 2PY 0.33607 -0.00089 0.12307 -0.17357 0.00001 5 2PZ -0.00121 -0.42135 -0.00007 0.00017 0.32839 6 3S -0.01726 -0.00187 1.66377 -0.01813 0.00004 7 3PX -0.11369 0.00008 1.65785 0.71192 0.00005 8 3PY 1.28172 -0.00389 0.61297 -0.71630 -0.00001 9 3PZ -0.00407 -1.38879 -0.00016 0.00023 -0.63080 10 4XX -0.01276 0.00005 -0.03978 -0.03299 0.00003 11 4YY 0.02636 -0.00002 -0.00201 0.03205 0.00009 12 4ZZ -0.01338 0.00001 0.01793 0.00002 -0.00011 13 4XY -0.00393 0.00002 -0.02506 0.00704 -0.00005 14 4XZ 0.00000 -0.00823 -0.00001 0.00001 -0.02768 15 4YZ 0.00000 0.01331 0.00001 -0.00002 0.04888 16 2 H 1S 0.13365 -0.00025 0.02547 0.10824 0.00020 17 2S 1.66728 -0.00257 0.14530 -0.73044 0.00014 18 3PX 0.00212 -0.00001 0.01549 -0.00693 -0.00001 19 3PY -0.00295 -0.00001 0.00140 0.00101 -0.00001 20 3PZ -0.00003 -0.01217 0.00000 0.00000 -0.02292 21 3 H 1S -0.04763 0.07671 0.09376 0.00321 0.26441 22 2S -0.64619 1.50190 0.09702 0.46791 0.14017 23 3PX 0.00199 -0.00222 0.01097 0.01272 -0.01303 24 3PY 0.01012 0.00680 0.00356 0.00501 -0.00293 25 3PZ -0.00452 0.00007 0.00094 0.00607 -0.01884 26 4 H 1S -0.04790 -0.07654 0.09369 0.00336 -0.26457 27 2S -0.65278 -1.49854 0.09660 0.46750 -0.14032 28 3PX 0.00199 0.00220 0.01098 0.01269 0.01304 29 3PY 0.01009 -0.00684 0.00356 0.00499 0.00293 30 3PZ 0.00451 0.00006 -0.00094 -0.00607 -0.01884 31 5 C 1S 0.06952 -0.00032 0.05228 0.05780 0.00000 32 2S -0.08570 0.00047 -0.11093 -0.02736 0.00010 33 2PX 0.00729 -0.00014 0.39884 0.04129 -0.00003 34 2PY -0.05553 0.00050 0.30160 0.24188 0.00007 35 2PZ 0.00029 0.07354 0.00000 -0.00003 0.88707 36 3S -1.21338 0.00502 -0.89928 -1.80620 -0.00024 37 3PX -0.11681 -0.00054 1.81124 -1.43692 0.00006 38 3PY -0.24117 0.00175 0.68788 1.54315 -0.00006 39 3PZ 0.00118 0.39469 0.00003 -0.00006 -0.84306 40 4XX 0.02614 -0.00007 0.00133 -0.00822 0.00001 41 4YY -0.00173 -0.00001 -0.00117 0.00067 0.00002 42 4ZZ -0.01127 0.00002 0.00011 -0.01543 -0.00001 43 4XY -0.02230 0.00005 0.00795 -0.00113 0.00001 44 4XZ 0.00003 0.01219 0.00000 -0.00001 0.00990 45 4YZ 0.00004 0.01985 0.00000 0.00000 -0.00365 46 6 H 1S 0.00664 -0.00013 0.00484 0.06730 0.00002 47 2S 0.71811 -0.00412 -0.78162 -0.60781 0.00003 48 3PX -0.00940 0.00001 0.01396 -0.01118 0.00000 49 3PY 0.00127 -0.00002 -0.00580 -0.00365 -0.00001 50 3PZ 0.00002 0.00977 0.00000 0.00000 0.00486 51 7 O 1S -0.02973 0.00006 0.03164 -0.10929 0.00000 52 2S 0.04371 -0.00019 -0.03323 0.10348 -0.00005 53 2PX -0.09467 0.00030 -0.07064 -0.14884 0.00004 54 2PY 0.10833 -0.00027 -0.13244 0.05803 0.00002 55 2PZ -0.00021 -0.04032 0.00000 0.00005 0.06096 56 3S 0.38878 -0.00040 -0.64125 2.20497 0.00012 57 3PX -0.17160 0.00031 -0.04120 -0.81236 -0.00006 58 3PY 0.17922 -0.00047 -0.43857 0.42779 0.00001 59 3PZ -0.00040 -0.12295 -0.00001 0.00003 0.05122 60 4XX -0.00991 0.00000 -0.00048 -0.01857 -0.00002 61 4YY -0.00626 -0.00001 0.02270 -0.03803 -0.00002 62 4ZZ -0.01704 0.00001 0.01390 -0.06813 -0.00002 63 4XY -0.00153 0.00000 0.01296 -0.04248 0.00000 64 4XZ 0.00001 0.00618 0.00000 0.00000 -0.04548 65 4YZ 0.00001 0.00456 0.00000 0.00000 0.04051 21 22 23 24 25 V V V V V Eigenvalues -- 0.53296 0.58094 0.58864 0.66330 0.69407 1 1 C 1S 0.01679 -0.00890 0.00001 0.02044 0.01247 2 2S -0.23124 0.07900 -0.00009 -0.15343 -0.02972 3 2PX -0.78363 0.49093 -0.00081 -0.32538 -0.05511 4 2PY -0.51151 -0.48911 0.00100 0.14290 0.23286 5 2PZ -0.00013 -0.00137 -0.70399 -0.00005 0.00004 6 3S -0.04084 0.32092 -0.00084 1.18992 0.33077 7 3PX 0.82483 -0.84391 0.00137 1.42669 0.66985 8 3PY 0.85720 1.46336 -0.00311 -0.46359 -0.67809 9 3PZ 0.00020 0.00330 1.77078 0.00007 -0.00026 10 4XX -0.03862 0.00924 -0.00005 0.02222 0.00758 11 4YY 0.00891 0.08098 -0.00029 0.03175 0.02628 12 4ZZ -0.02608 -0.06859 0.00028 -0.02035 0.00587 13 4XY -0.01456 0.01048 0.00003 0.09803 0.01767 14 4XZ 0.00002 0.00013 0.03356 -0.00002 -0.00002 15 4YZ -0.00005 -0.00029 -0.06253 0.00002 0.00000 16 2 H 1S 0.22896 0.39745 -0.00111 0.10374 0.16365 17 2S 0.18965 0.37615 -0.00115 -0.40996 -0.30554 18 3PX -0.00105 -0.00339 -0.00002 -0.04003 -0.04686 19 3PY 0.02647 0.03151 -0.00007 -0.03500 -0.04247 20 3PZ -0.00001 0.00007 0.03327 0.00000 0.00000 21 3 H 1S 0.00787 -0.25600 -0.29797 0.03814 0.05692 22 2S -0.02052 -0.26414 -0.37024 0.45474 0.22855 23 3PX 0.00549 -0.02451 -0.03251 0.00404 0.02243 24 3PY 0.00590 0.03298 -0.00843 -0.01844 0.00626 25 3PZ -0.01259 0.00027 0.03707 0.00091 0.00513 26 4 H 1S 0.00806 -0.25434 0.29921 0.03816 0.05678 27 2S -0.02029 -0.26225 0.37164 0.45402 0.22797 28 3PX 0.00550 -0.02435 0.03265 0.00401 0.02238 29 3PY 0.00592 0.03302 0.00831 -0.01846 0.00624 30 3PZ 0.01261 -0.00014 0.03708 -0.00090 -0.00514 31 5 C 1S -0.06371 0.00046 0.00001 0.03410 -0.04919 32 2S -0.11051 -0.00933 -0.00016 -0.20633 0.33870 33 2PX 0.07514 -0.02496 0.00015 -0.91819 0.34930 34 2PY -0.06592 -0.02845 -0.00009 -0.18842 -0.86843 35 2PZ 0.00011 0.00104 0.51362 0.00002 -0.00003 36 3S -0.00479 0.56034 -0.00052 -0.84626 -0.11474 37 3PX -0.19952 0.92869 -0.00206 1.51495 -0.09020 38 3PY -0.20227 -0.36927 0.00091 1.69856 2.09581 39 3PZ -0.00018 -0.00224 -1.14869 -0.00002 0.00015 40 4XX -0.13207 0.05866 -0.00012 0.01685 -0.08462 41 4YY -0.06298 -0.03612 0.00007 -0.01530 0.00543 42 4ZZ 0.06279 -0.00001 0.00000 -0.01636 0.06499 43 4XY -0.06046 -0.01203 0.00004 -0.09929 0.10491 44 4XZ 0.00001 0.00000 -0.00620 0.00000 0.00001 45 4YZ -0.00001 -0.00011 -0.04525 0.00002 0.00003 46 6 H 1S -0.21821 -0.32722 0.00072 -0.15488 -0.07737 47 2S 0.13710 0.15238 -0.00047 -0.85168 -1.10747 48 3PX -0.04368 0.00256 0.00001 -0.00363 0.04246 49 3PY -0.01800 -0.01187 0.00005 0.02536 0.05085 50 3PZ 0.00000 -0.00004 -0.01977 0.00001 0.00001 51 7 O 1S 0.01525 0.02083 -0.00004 -0.03797 0.02689 52 2S -0.13596 -0.00038 0.00015 0.14214 -0.06474 53 2PX 0.11437 -0.17854 0.00030 -0.28227 0.20404 54 2PY 0.06702 -0.17187 0.00027 -0.03417 -0.35162 55 2PZ -0.00003 -0.00001 0.03604 0.00007 0.00003 56 3S 0.08536 -0.78731 0.00131 0.17692 0.46053 57 3PX 0.09897 0.24844 -0.00040 -0.41975 -0.04658 58 3PY 0.03989 -0.19440 0.00038 0.02407 -0.12913 59 3PZ 0.00004 0.00040 0.18263 -0.00005 -0.00006 60 4XX -0.00673 -0.03337 0.00012 -0.00210 0.13924 61 4YY -0.04097 0.01584 0.00002 -0.02908 0.00505 62 4ZZ -0.01699 0.02662 0.00000 0.04095 -0.04338 63 4XY -0.01344 0.00143 -0.00001 0.09331 -0.10198 64 4XZ -0.00001 -0.00010 -0.04808 0.00001 0.00001 65 4YZ 0.00000 0.00000 -0.00126 0.00000 0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.73839 0.82737 0.83448 0.86856 0.89838 1 1 C 1S -0.04590 -0.00002 -0.01323 -0.02727 -0.00012 2 2S 0.13929 0.00012 0.09645 -0.05640 -0.20961 3 2PX -0.04738 0.00024 0.06552 0.18705 -0.03146 4 2PY 0.45324 -0.00053 -0.16140 -0.48040 0.33298 5 2PZ -0.00006 -0.71968 0.00052 0.00080 0.00011 6 3S -0.78810 -0.00057 -0.38875 0.16933 0.26739 7 3PX -0.56030 -0.00081 -0.31240 -0.47746 -0.31166 8 3PY -1.50096 0.00088 0.16951 0.75683 -0.21913 9 3PZ -0.00006 1.24846 -0.00110 -0.00166 -0.00030 10 4XX -0.12053 0.00007 -0.02997 0.02628 -0.01666 11 4YY 0.04590 0.00018 -0.02070 -0.18241 0.15473 12 4ZZ -0.01210 -0.00029 0.01564 0.10205 -0.16490 13 4XY 0.07176 -0.00023 -0.02013 -0.03275 -0.09934 14 4XZ -0.00004 -0.21169 0.00009 0.00009 0.00019 15 4YZ 0.00001 0.11992 -0.00004 0.00017 -0.00046 16 2 H 1S -0.10466 0.00003 -0.10383 -0.65445 0.63233 17 2S -0.92996 -0.00001 0.29257 1.18575 -0.94901 18 3PX -0.02406 0.00002 -0.00925 -0.00265 0.03417 19 3PY -0.01996 -0.00002 0.02794 0.07942 -0.05629 20 3PZ -0.00003 -0.04428 0.00000 -0.00005 0.00012 21 3 H 1S -0.34661 0.67514 -0.04332 0.09783 -0.24738 22 2S 0.32897 -1.43281 -0.08977 -0.60985 0.15565 23 3PX 0.05743 -0.06040 0.01509 0.00611 -0.01736 24 3PY -0.02057 0.03724 0.00434 -0.01263 0.05645 25 3PZ -0.02709 0.04684 0.00320 0.02860 -0.05457 26 4 H 1S -0.34671 -0.67553 -0.04267 0.09838 -0.24646 27 2S 0.32808 1.43292 -0.09151 -0.61155 0.15415 28 3PX 0.05737 0.06041 0.01503 0.00607 -0.01743 29 3PY -0.02055 -0.03714 0.00439 -0.01264 0.05664 30 3PZ 0.02711 0.04697 -0.00324 -0.02862 0.05444 31 5 C 1S -0.01463 0.00002 0.04932 -0.02695 -0.01007 32 2S -0.93116 -0.00126 -0.74250 -0.91117 -0.66454 33 2PX 0.37072 -0.00003 0.12614 -0.06601 -0.04740 34 2PY 0.10160 -0.00031 -0.49601 -0.14526 -0.01437 35 2PZ -0.00001 -0.06845 0.00002 0.00005 0.00000 36 3S 2.32719 0.00259 2.35547 1.34010 1.12795 37 3PX -1.18933 -0.00019 -0.01974 -0.05846 0.05539 38 3PY 0.19570 0.00048 0.72333 0.73967 -0.40360 39 3PZ 0.00012 -0.02404 0.00013 0.00011 0.00011 40 4XX 0.01836 -0.00015 0.01378 -0.16019 -0.12451 41 4YY -0.20035 0.00010 0.14486 -0.03652 0.06291 42 4ZZ 0.01576 -0.00008 -0.12109 0.01049 -0.02765 43 4XY -0.05914 0.00004 -0.10951 0.10884 0.07190 44 4XZ 0.00002 0.06705 -0.00003 -0.00007 0.00002 45 4YZ 0.00004 0.03220 0.00000 -0.00003 -0.00001 46 6 H 1S -0.56940 0.00060 0.65004 0.00495 0.54826 47 2S 0.04097 -0.00150 -1.65433 -0.91514 -0.54021 48 3PX -0.00233 0.00000 -0.03439 0.00138 0.02155 49 3PY -0.00463 0.00009 0.09543 0.02786 0.03438 50 3PZ 0.00002 0.00321 0.00000 -0.00002 0.00002 51 7 O 1S 0.00013 -0.00001 0.00393 -0.00836 0.00545 52 2S -0.05803 0.00036 -0.26343 0.31585 0.25874 53 2PX -0.12386 0.00003 -0.36554 0.27158 0.36960 54 2PY -0.01477 -0.00003 0.33760 -0.21789 -0.04693 55 2PZ 0.00013 -0.22811 0.00009 0.00001 0.00019 56 3S 0.12340 -0.00072 0.03766 -0.35429 -0.74838 57 3PX 0.17983 -0.00016 0.69036 -0.64565 -0.43949 58 3PY -0.02497 0.00011 -0.56199 0.33285 0.23647 59 3PZ -0.00015 0.20632 -0.00010 -0.00001 -0.00022 60 4XX -0.07403 0.00011 -0.11869 0.12935 0.12190 61 4YY -0.00165 0.00006 -0.16183 0.11625 0.06718 62 4ZZ 0.02232 0.00015 -0.06952 0.12552 0.13143 63 4XY 0.00192 0.00002 0.06765 -0.00939 0.01496 64 4XZ 0.00001 -0.01420 0.00001 0.00000 0.00001 65 4YZ 0.00002 -0.00299 0.00001 0.00000 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.91078 0.98577 1.07745 1.24703 1.29542 1 1 C 1S 0.04193 0.00001 0.02072 -0.13566 0.00004 2 2S -1.19261 -0.00001 0.14197 -1.97292 0.00063 3 2PX 0.39741 -0.00008 0.09479 -0.07694 0.00005 4 2PY 0.09701 0.00032 -0.03560 -0.04335 0.00009 5 2PZ 0.00000 0.18058 -0.00011 -0.00010 -0.08516 6 3S 2.10936 -0.00018 0.36167 6.61658 -0.00212 7 3PX -1.07443 0.00007 0.29854 1.25228 -0.00033 8 3PY -0.41095 -0.00092 -0.07112 0.35600 -0.00053 9 3PZ -0.00003 -0.24283 0.00032 0.00023 0.09527 10 4XX -0.14304 -0.00005 0.02887 -0.03411 0.00008 11 4YY 0.00392 -0.00004 0.02527 -0.07707 0.00057 12 4ZZ 0.09618 0.00011 0.00424 -0.14734 -0.00057 13 4XY -0.05633 0.00006 0.05274 0.06129 -0.00024 14 4XZ -0.00005 0.02514 0.00000 0.00007 0.35251 15 4YZ 0.00011 -0.07530 0.00006 0.00012 0.44728 16 2 H 1S 0.37355 0.00014 0.09045 -0.45365 0.00019 17 2S -1.00039 -0.00062 -0.08409 -0.80358 -0.00008 18 3PX 0.02081 -0.00001 -0.03089 -0.03478 0.00017 19 3PY -0.06719 -0.00001 0.00033 0.00071 -0.00014 20 3PZ 0.00004 0.02407 -0.00004 -0.00007 -0.18707 21 3 H 1S 0.55150 -0.14288 0.10914 -0.48699 0.05839 22 2S -1.18846 0.38366 0.05143 -0.64649 -0.06826 23 3PX -0.00556 -0.01463 -0.00667 -0.00293 0.09417 24 3PY 0.02532 -0.02643 -0.00207 0.00332 0.15769 25 3PZ 0.08480 -0.01424 0.01741 0.00295 0.00705 26 4 H 1S 0.55129 0.14295 0.10905 -0.48707 -0.05815 27 2S -1.18822 -0.38334 0.05182 -0.64612 0.06893 28 3PX -0.00549 0.01468 -0.00671 -0.00304 -0.09435 29 3PY 0.02517 0.02639 -0.00213 0.00321 -0.15758 30 3PZ -0.08484 -0.01429 -0.01737 -0.00292 0.00740 31 5 C 1S -0.02304 -0.00001 -0.00076 0.03790 -0.00003 32 2S -0.41264 -0.00010 -0.02831 0.56797 -0.00034 33 2PX 0.07420 0.00003 -0.13097 -0.02662 0.00001 34 2PY 0.06117 0.00001 -0.23413 -0.05262 -0.00001 35 2PZ 0.00000 0.11588 0.00000 0.00002 0.01854 36 3S 1.09404 0.00044 0.24026 -3.55951 0.00055 37 3PX -0.56394 -0.00028 0.87137 1.56779 -0.00116 38 3PY -0.23183 0.00003 1.42683 1.37434 0.00023 39 3PZ 0.00003 -0.54080 -0.00007 -0.00014 -0.14129 40 4XX -0.04896 0.00001 0.13418 0.02240 -0.00005 41 4YY -0.06045 -0.00004 -0.15059 0.10181 0.00006 42 4ZZ 0.03900 0.00001 0.01239 -0.12430 -0.00002 43 4XY -0.06924 -0.00002 0.04364 0.03546 0.00002 44 4XZ 0.00001 -0.04682 -0.00002 -0.00008 -0.41077 45 4YZ 0.00001 -0.01311 -0.00002 -0.00008 -0.24803 46 6 H 1S -0.18580 -0.00005 -0.22444 0.04056 -0.00004 47 2S 0.15909 0.00001 -0.69735 -0.35440 -0.00017 48 3PX -0.03304 0.00000 0.01967 0.04598 -0.00004 49 3PY -0.00215 0.00000 0.01852 -0.03051 0.00001 50 3PZ -0.00001 -0.04213 -0.00001 -0.00006 -0.14313 51 7 O 1S -0.00161 0.00000 0.00263 -0.01724 -0.00003 52 2S -0.06633 0.00002 0.05299 -0.21219 -0.00057 53 2PX -0.09486 -0.00001 0.43669 0.07985 0.00006 54 2PY 0.01105 0.00001 0.69400 0.08220 -0.00014 55 2PZ 0.00006 -0.91710 -0.00002 -0.00008 -0.00711 56 3S 0.07220 -0.00004 -0.12140 0.92396 0.00170 57 3PX 0.16367 0.00007 -0.77208 -0.50962 -0.00033 58 3PY 0.05673 0.00000 -1.28709 -0.24875 0.00048 59 3PZ -0.00007 1.23821 0.00004 0.00016 0.14167 60 4XX -0.03402 0.00001 -0.08111 -0.00617 -0.00016 61 4YY -0.04393 0.00000 0.10768 0.04173 -0.00022 62 4ZZ 0.01371 0.00002 0.01781 -0.23689 -0.00011 63 4XY 0.00901 0.00001 -0.04920 0.03309 0.00004 64 4XZ 0.00000 0.02615 0.00000 0.00001 0.01204 65 4YZ 0.00001 -0.02075 -0.00001 -0.00003 -0.17155 36 37 38 39 40 V V V V V Eigenvalues -- 1.44133 1.46278 1.59382 1.71079 1.76736 1 1 C 1S 0.00976 -0.00001 0.01808 -0.00001 0.00642 2 2S 0.22610 -0.00027 0.13279 0.00018 0.49422 3 2PX 0.06398 -0.00001 -0.05834 0.00014 0.18698 4 2PY 0.02966 -0.00012 0.10423 0.00003 0.05033 5 2PZ -0.00020 -0.07018 -0.00009 -0.04510 -0.00001 6 3S -0.57026 0.00075 -0.63080 0.00008 -0.90837 7 3PX 0.04598 -0.00026 0.26547 -0.00006 -0.39564 8 3PY -0.31744 0.00094 -1.11295 0.00005 -0.08850 9 3PZ 0.00089 0.32998 0.00042 0.47896 0.00010 10 4XX -0.09656 0.00002 0.40928 -0.00009 -0.22104 11 4YY 0.03932 -0.00003 -0.07842 0.00041 0.11949 12 4ZZ 0.08252 -0.00002 -0.32388 -0.00034 0.04365 13 4XY 0.22486 -0.00012 -0.45574 -0.00023 -0.00351 14 4XZ -0.00029 0.00838 0.00019 0.17697 -0.00019 15 4YZ 0.00026 0.08457 -0.00066 0.28692 -0.00001 16 2 H 1S 0.06061 0.00002 -0.04277 -0.00018 0.00099 17 2S -0.08857 0.00028 -0.39968 -0.00002 0.10922 18 3PX -0.17858 0.00010 0.22096 0.00028 -0.12150 19 3PY -0.00195 0.00000 -0.01798 0.00000 0.03672 20 3PZ -0.00003 0.01467 0.00021 -0.05763 -0.00003 21 3 H 1S 0.04691 -0.03054 0.15009 -0.11213 0.05089 22 2S 0.14046 -0.15138 0.22877 -0.13422 0.06660 23 3PX 0.08107 0.01337 -0.15378 0.22308 0.06808 24 3PY -0.02901 0.00428 0.01010 0.15251 0.02366 25 3PZ 0.06928 0.01209 -0.10000 0.05715 0.01269 26 4 H 1S 0.04705 0.03033 0.15004 0.11213 0.05103 27 2S 0.14139 0.15083 0.22867 0.13439 0.06671 28 3PX 0.08085 -0.01345 -0.15371 -0.22329 0.06803 29 3PY -0.02919 -0.00419 0.01055 -0.15248 0.02367 30 3PZ -0.06909 0.01219 0.09985 0.05736 -0.01267 31 5 C 1S -0.02545 0.00003 -0.02379 -0.00001 -0.02320 32 2S -0.04777 0.00014 -0.35891 0.00012 -0.09726 33 2PX -0.07110 0.00007 -0.04431 -0.00004 0.03771 34 2PY 0.03859 0.00001 -0.09045 -0.00001 0.04477 35 2PZ 0.00014 0.17562 0.00005 -0.02528 0.00001 36 3S -2.31393 0.00194 -0.22575 0.00021 1.16001 37 3PX -1.49494 0.00167 -1.33668 0.00050 0.21661 38 3PY 0.89296 -0.00139 1.78287 0.00012 0.02012 39 3PZ -0.00041 -0.34628 -0.00015 -0.33464 0.00002 40 4XX -0.03080 0.00002 -0.00860 -0.00015 -0.22029 41 4YY 0.02951 -0.00004 0.14847 0.00014 0.38020 42 4ZZ 0.00117 0.00003 -0.18123 -0.00002 -0.22573 43 4XY 0.17401 -0.00017 0.21557 -0.00019 -0.10410 44 4XZ -0.00003 -0.26294 0.00006 0.39738 -0.00005 45 4YZ 0.00062 0.60815 0.00017 0.18579 0.00000 46 6 H 1S 0.11907 0.00002 -0.41747 -0.00017 -0.47801 47 2S -0.02580 0.00027 -0.65712 -0.00003 0.04753 48 3PX -0.03821 0.00006 -0.12530 -0.00002 0.01507 49 3PY 0.00177 0.00000 -0.03465 -0.00006 -0.16000 50 3PZ 0.00026 0.28096 0.00012 -0.01762 0.00004 51 7 O 1S -0.08101 0.00008 -0.05617 0.00001 0.01313 52 2S -1.58406 0.00151 -0.69097 0.00015 0.19267 53 2PX 0.26539 -0.00020 -0.04809 0.00008 0.13029 54 2PY -0.17845 0.00016 -0.00781 0.00007 0.16394 55 2PZ 0.00000 0.06675 0.00000 -0.10991 0.00002 56 3S 4.71860 -0.00474 2.78577 -0.00056 -0.77668 57 3PX -1.36457 0.00130 -0.64587 0.00004 0.05483 58 3PY 0.93935 -0.00086 0.30096 -0.00024 -0.34321 59 3PZ 0.00025 0.23236 0.00006 0.15761 -0.00002 60 4XX -0.46409 0.00044 -0.23492 0.00020 0.58419 61 4YY -0.35915 0.00031 0.07411 -0.00022 -0.05174 62 4ZZ -0.31672 0.00034 -0.38263 0.00008 -0.41254 63 4XY 0.13989 -0.00014 0.11818 0.00000 0.39536 64 4XZ 0.00033 0.43841 0.00016 0.15137 -0.00013 65 4YZ -0.00001 -0.11307 0.00005 0.64294 -0.00026 41 42 43 44 45 V V V V V Eigenvalues -- 1.78447 1.90242 1.97892 2.01165 2.01929 1 1 C 1S 0.06010 -0.00001 0.00247 0.00000 0.00241 2 2S 0.15118 0.00011 -0.16398 -0.00011 0.04242 3 2PX -0.24690 0.00008 -0.06272 -0.00001 0.06850 4 2PY -0.13755 0.00002 -0.05118 0.00000 -0.08515 5 2PZ 0.00004 -0.00852 -0.00003 0.05965 0.00015 6 3S -2.02307 0.00017 0.16459 0.00018 -0.15831 7 3PX -0.61881 0.00011 0.18185 0.00005 -0.50639 8 3PY 0.37471 -0.00011 0.06692 -0.00027 0.39567 9 3PZ -0.00007 -0.33011 0.00008 -0.24078 -0.00063 10 4XX 0.17493 -0.00018 0.34866 -0.00002 -0.18007 11 4YY -0.08363 -0.00033 -0.33935 -0.00053 -0.40181 12 4ZZ -0.02693 0.00046 0.04341 0.00055 0.54018 13 4XY 0.36418 0.00009 0.03045 -0.00001 -0.26530 14 4XZ 0.00006 0.07145 -0.00031 0.22511 0.00024 15 4YZ 0.00035 -0.22423 0.00046 -0.16335 0.00054 16 2 H 1S 0.33325 0.00004 0.26273 0.00022 0.37373 17 2S 0.25205 0.00005 -0.12875 -0.00019 0.00243 18 3PX -0.19989 -0.00024 -0.14555 -0.00022 0.09347 19 3PY -0.05781 0.00001 -0.17170 0.00029 -0.16835 20 3PZ -0.00005 0.05692 -0.00024 0.62051 -0.00025 21 3 H 1S 0.21592 0.20375 -0.04383 0.19617 -0.29704 22 2S -0.06826 -0.01639 -0.00962 -0.01731 0.00031 23 3PX -0.02800 -0.21669 0.03356 -0.11775 0.16839 24 3PY -0.00178 -0.09622 -0.04811 0.47001 -0.08275 25 3PZ 0.04781 -0.01851 -0.00086 -0.12864 -0.06271 26 4 H 1S 0.21600 -0.20396 -0.04332 -0.19648 -0.29747 27 2S -0.06817 0.01649 -0.00980 0.01737 0.00041 28 3PX -0.02812 0.21698 0.03331 0.11806 0.16776 29 3PY -0.00209 0.09632 -0.04767 -0.47027 -0.08208 30 3PZ -0.04777 -0.01855 0.00090 -0.12780 0.06387 31 5 C 1S -0.00947 0.00001 0.02392 0.00003 0.02020 32 2S -0.58665 0.00020 -0.20587 0.00003 0.20055 33 2PX 0.23966 -0.00009 0.06692 -0.00015 -0.27582 34 2PY 0.11771 -0.00001 0.11944 0.00004 0.00691 35 2PZ -0.00003 0.00967 0.00000 -0.01945 -0.00008 36 3S 2.35138 -0.00077 -0.26719 -0.00074 -0.20033 37 3PX -0.66354 -0.00002 -0.42544 -0.00064 -0.11745 38 3PY -1.64447 0.00047 0.47325 0.00074 -0.29331 39 3PZ -0.00003 0.35329 0.00002 0.03884 0.00010 40 4XX 0.35723 -0.00016 -0.16021 -0.00029 -0.25099 41 4YY -0.07575 0.00001 0.24832 0.00007 -0.09039 42 4ZZ -0.24933 0.00015 -0.11361 0.00031 0.45545 43 4XY 0.26180 0.00002 0.44517 0.00047 0.23788 44 4XZ 0.00006 -0.33450 -0.00006 0.01906 0.00002 45 4YZ 0.00001 -0.27518 -0.00002 0.00466 0.00003 46 6 H 1S 0.18307 -0.00006 -0.32485 -0.00015 0.14343 47 2S 0.34015 -0.00003 0.00854 -0.00011 0.12096 48 3PX 0.14636 -0.00001 0.34066 0.00032 0.06367 49 3PY 0.06524 -0.00002 -0.20232 -0.00010 0.05635 50 3PZ -0.00006 -0.31469 -0.00015 0.08781 0.00010 51 7 O 1S 0.02676 0.00000 -0.01549 -0.00002 0.00055 52 2S 0.50026 -0.00020 0.07517 -0.00005 0.12229 53 2PX -0.17182 0.00002 -0.20136 -0.00027 -0.21380 54 2PY -0.11200 0.00008 0.21813 0.00026 0.15234 55 2PZ -0.00002 0.09020 0.00000 -0.00290 -0.00004 56 3S -1.73646 0.00072 0.54766 0.00114 0.02975 57 3PX 0.77297 -0.00028 -0.09701 -0.00023 0.05572 58 3PY 0.10309 -0.00001 -0.09714 -0.00002 0.01029 59 3PZ 0.00002 -0.18502 0.00001 -0.00159 0.00006 60 4XX 0.10905 0.00007 0.09431 0.00005 -0.03332 61 4YY 0.53614 -0.00002 -0.48669 -0.00009 0.43677 62 4ZZ -0.33262 -0.00009 0.44534 0.00013 -0.24228 63 4XY 0.13986 0.00014 -0.08322 0.00011 0.15457 64 4XZ 0.00007 0.54686 0.00001 -0.04944 -0.00025 65 4YZ 0.00030 0.49786 0.00006 -0.03760 -0.00004 46 47 48 49 50 V V V V V Eigenvalues -- 2.05700 2.09155 2.23840 2.28140 2.34030 1 1 C 1S 0.00001 0.01086 0.02211 0.00000 -0.08211 2 2S 0.00015 -0.01037 0.08829 -0.00006 -0.23914 3 2PX 0.00013 -0.09505 -0.07598 0.00001 0.24456 4 2PY -0.00024 0.08675 0.03005 0.00004 0.09601 5 2PZ -0.14164 -0.00020 0.00006 0.00158 -0.00007 6 3S -0.00033 -0.47962 -0.70605 0.00018 2.67605 7 3PX -0.00096 -0.02721 -0.34511 -0.00002 1.60107 8 3PY 0.00145 -0.91503 -0.30901 -0.00007 0.24711 9 3PZ 0.56288 0.00085 -0.00022 0.52586 0.00021 10 4XX -0.00004 -0.11740 -0.06608 -0.00003 0.53585 11 4YY -0.00003 0.36030 -0.07703 0.00001 -0.32496 12 4ZZ 0.00001 -0.24429 0.12897 0.00002 -0.18574 13 4XY -0.00056 -0.19829 -0.23373 -0.00003 0.16003 14 4XZ -0.47337 -0.00021 -0.00005 0.33969 -0.00002 15 4YZ 0.34775 -0.00039 0.00004 0.13115 0.00012 16 2 H 1S 0.00056 -0.41601 0.03860 0.00001 -0.01584 17 2S 0.00021 -0.12009 -0.15175 -0.00031 -0.26085 18 3PX 0.00015 -0.18760 -0.46071 -0.00033 -0.51376 19 3PY -0.00022 0.22487 0.01420 -0.00022 -0.13575 20 3PZ 0.00444 -0.00040 0.00011 -0.27181 -0.00003 21 3 H 1S -0.43213 0.16553 -0.00838 -0.00446 -0.07906 22 2S 0.04760 0.05856 0.10605 -0.23127 0.07567 23 3PX -0.13503 0.06001 0.24634 -0.38689 -0.23873 24 3PY 0.11018 0.32347 0.30374 -0.07703 0.09241 25 3PZ -0.46282 -0.00774 -0.02509 -0.15107 -0.06627 26 4 H 1S 0.43140 0.16614 -0.00843 0.00445 -0.07900 27 2S -0.04771 0.05829 0.10571 0.23147 0.07552 28 3PX 0.13568 0.05989 0.24553 0.38730 -0.23904 29 3PY -0.11123 0.32344 0.30360 0.07728 0.09242 30 3PZ -0.46249 0.00674 0.02536 -0.15085 0.06590 31 5 C 1S -0.00002 0.02335 -0.03480 -0.00001 0.09442 32 2S 0.00019 0.02908 -0.01971 0.00017 0.21037 33 2PX -0.00021 -0.17137 -0.19858 -0.00001 0.23717 34 2PY -0.00011 0.08586 -0.08099 -0.00006 0.17549 35 2PZ 0.04043 0.00008 0.00001 -0.21920 -0.00001 36 3S 0.00090 -0.32603 1.02812 -0.00023 -2.59287 37 3PX 0.00090 -1.08586 0.05932 0.00006 1.42658 38 3PY -0.00145 0.54549 -0.71772 -0.00001 1.00582 39 3PZ -0.11905 -0.00026 0.00009 -0.41221 -0.00010 40 4XX -0.00007 -0.15802 -0.08594 -0.00005 -0.38343 41 4YY 0.00005 -0.15689 0.27453 0.00012 -0.05955 42 4ZZ 0.00000 0.46369 -0.38361 -0.00018 0.68498 43 4XY -0.00013 0.38473 0.09378 0.00002 -0.21978 44 4XZ -0.01168 0.00011 -0.00002 -0.19453 0.00005 45 4YZ 0.02737 0.00004 0.00002 -0.00388 0.00009 46 6 H 1S 0.00023 -0.00855 -0.14749 -0.00010 0.08088 47 2S 0.00034 -0.08980 0.37859 0.00019 -0.27075 48 3PX -0.00036 0.41906 -0.40170 -0.00013 -0.36737 49 3PY 0.00004 0.08855 -0.13463 -0.00008 0.12099 50 3PZ -0.17248 -0.00006 -0.00015 0.62222 -0.00007 51 7 O 1S 0.00003 -0.01902 0.00861 0.00001 -0.00366 52 2S 0.00033 -0.02646 0.28256 -0.00007 0.04187 53 2PX 0.00005 -0.31117 -0.05278 0.00005 -0.01812 54 2PY -0.00003 0.14933 -0.01850 0.00001 0.10813 55 2PZ 0.00776 -0.00001 -0.00001 -0.05891 -0.00003 56 3S -0.00176 1.13506 -0.95870 0.00000 0.20383 57 3PX 0.00041 -0.07676 0.35936 -0.00004 -0.27952 58 3PY -0.00012 0.16573 0.07253 -0.00002 -0.27077 59 3PZ 0.00940 0.00004 0.00000 0.29739 0.00008 60 4XX -0.00022 0.02884 -0.33073 -0.00010 0.15724 61 4YY 0.00067 0.02732 0.32545 0.00006 -0.07698 62 4ZZ -0.00025 -0.00296 0.10258 0.00012 -0.05691 63 4XY -0.00005 0.11266 -0.35442 -0.00001 0.14583 64 4XZ 0.05889 0.00011 -0.00001 -0.37503 -0.00008 65 4YZ 0.05305 -0.00003 -0.00004 0.37775 -0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 2.52338 2.57482 2.62842 2.66843 2.81608 1 1 C 1S 0.00001 -0.00001 -0.00760 0.03746 -0.00002 2 2S 0.00006 0.00001 0.04699 -0.05538 -0.03872 3 2PX -0.00005 0.00005 0.00704 0.02487 0.05111 4 2PY 0.00008 0.00004 -0.13082 -0.18129 -0.03175 5 2PZ 0.14674 -0.04309 0.00000 0.00004 0.00004 6 3S -0.00028 0.00018 0.29789 -0.74502 0.11646 7 3PX -0.00007 0.00003 -0.25485 0.24721 -0.04589 8 3PY 0.00006 0.00108 -0.51687 -0.59796 0.42209 9 3PZ 0.48582 0.20069 0.00033 0.00021 -0.00020 10 4XX -0.00025 -0.00019 0.41912 -0.27719 0.28797 11 4YY -0.00028 0.00008 -0.33353 -0.07573 0.15298 12 4ZZ 0.00052 0.00011 -0.11827 0.39133 -0.46858 13 4XY 0.00020 0.00005 0.14167 -0.34198 -0.48995 14 4XZ 0.37983 0.00052 0.00006 -0.00009 0.00078 15 4YZ -0.10134 -0.21277 0.00007 0.00029 -0.00052 16 2 H 1S 0.00003 0.00000 0.02960 -0.01568 0.01138 17 2S -0.00017 0.00047 -0.42688 -0.26487 0.24161 18 3PX -0.00003 -0.00018 0.39042 -0.39178 -0.34285 19 3PY -0.00035 -0.00021 -0.17054 -0.11176 0.00484 20 3PZ -0.45535 -0.30483 0.00010 0.00012 -0.00005 21 3 H 1S 0.04809 0.00342 0.00195 0.03769 -0.01096 22 2S -0.34845 -0.06855 0.00676 0.33166 -0.07682 23 3PX -0.34479 0.04891 0.39007 -0.20971 0.29387 24 3PY 0.10069 0.13367 0.42025 0.07363 -0.39394 25 3PZ -0.06337 -0.10938 0.02149 -0.39594 0.27046 26 4 H 1S -0.04808 -0.00347 0.00189 0.03764 -0.01094 27 2S 0.34873 0.06826 0.00680 0.33138 -0.07665 28 3PX 0.34469 -0.04907 0.38997 -0.21010 0.29429 29 3PY -0.10039 -0.13482 0.42008 0.07435 -0.39418 30 3PZ -0.06271 -0.10958 -0.02209 0.39563 -0.26971 31 5 C 1S 0.00000 0.00006 -0.03737 -0.07464 -0.04845 32 2S 0.00019 -0.00004 0.06752 -0.05455 -0.37468 33 2PX 0.00005 -0.00003 0.04996 -0.19008 -0.44841 34 2PY -0.00019 -0.00018 0.23973 0.19193 0.56744 35 2PZ 0.04697 0.19227 0.00017 0.00011 -0.00005 36 3S -0.00001 -0.00034 0.31738 0.20061 -0.36908 37 3PX -0.00008 0.00059 0.03176 -0.63859 0.02810 38 3PY -0.00014 -0.00106 0.56705 0.56648 0.15731 39 3PZ 0.05206 0.03302 0.00004 0.00001 0.00013 40 4XX 0.00001 -0.00046 0.22297 0.45445 -0.12224 41 4YY 0.00010 0.00037 -0.28272 -0.21807 -0.02908 42 4ZZ -0.00020 0.00029 -0.15377 -0.41780 0.02967 43 4XY 0.00006 0.00021 -0.10248 -0.17256 0.16301 44 4XZ 0.52752 0.54542 0.00064 0.00041 0.00018 45 4YZ 0.40922 -0.70333 -0.00057 -0.00045 0.00030 46 6 H 1S -0.00006 0.00009 -0.06133 -0.05479 -0.05247 47 2S 0.00025 0.00064 -0.41041 -0.39685 -0.23433 48 3PX -0.00008 -0.00024 -0.07297 0.34294 0.02154 49 3PY -0.00018 -0.00032 0.27903 0.26546 0.40542 50 3PZ -0.51235 0.50400 0.00035 0.00028 -0.00025 51 7 O 1S 0.00003 -0.00001 0.00627 0.00777 -0.03339 52 2S -0.00004 0.00055 -0.24967 -0.52442 -0.22459 53 2PX 0.00004 -0.00020 0.11719 0.16486 -0.06765 54 2PY 0.00001 0.00012 -0.03422 -0.13562 0.04901 55 2PZ 0.02396 -0.03105 -0.00004 -0.00005 0.00003 56 3S -0.00021 -0.00117 0.39287 1.06919 1.01068 57 3PX 0.00009 0.00051 -0.35106 -0.44164 -0.61243 58 3PY -0.00005 0.00002 -0.15289 0.19848 0.31060 59 3PZ -0.14990 -0.30081 -0.00029 -0.00015 -0.00006 60 4XX -0.00011 -0.00040 0.40596 0.27552 0.40875 61 4YY 0.00011 0.00042 -0.33706 -0.22052 -0.15761 62 4ZZ 0.00019 0.00002 -0.05847 -0.04725 -0.36484 63 4XY 0.00009 -0.00017 0.12265 -0.07693 -0.46685 64 4XZ 0.09770 0.71655 0.00065 0.00043 -0.00006 65 4YZ -0.30965 -0.34945 -0.00039 -0.00024 -0.00008 56 57 58 59 60 V V V V V Eigenvalues -- 2.85918 2.94559 2.97390 3.17668 3.39034 1 1 C 1S -0.00002 -0.05786 -0.00997 -0.09834 0.00925 2 2S 0.00022 0.60310 -0.04754 0.73611 0.00358 3 2PX 0.00007 0.06812 -0.05364 -0.48221 0.31710 4 2PY -0.00005 -0.04708 0.11414 -0.12557 -0.39002 5 2PZ -0.03560 0.00006 -0.00018 -0.00001 0.00882 6 3S -0.00017 -0.35730 0.41013 0.74489 -0.32571 7 3PX -0.00001 -0.22406 0.22087 -0.40837 0.17792 8 3PY -0.00026 -0.35270 -0.11794 -0.01840 -0.32884 9 3PZ -0.31289 0.00026 -0.00002 -0.00010 0.00617 10 4XX 0.00007 0.14377 -0.24809 -0.63063 -0.12562 11 4YY 0.00083 -0.14384 -0.07296 0.13949 0.62076 12 4ZZ -0.00093 -0.21316 0.25403 0.30424 -0.45616 13 4XY -0.00002 0.06890 0.29160 -0.39292 0.49271 14 4XZ 0.38354 -0.00011 0.00004 -0.00003 -0.00960 15 4YZ 0.71780 -0.00036 0.00081 0.00011 0.00588 16 2 H 1S -0.00005 -0.08258 0.02737 -0.29366 -0.39156 17 2S -0.00006 -0.24509 -0.04297 -0.27600 -0.20205 18 3PX -0.00031 0.04355 0.23758 0.00622 0.15907 19 3PY 0.00027 -0.33053 0.14167 -0.64143 -0.53748 20 3PZ 0.63113 0.00001 0.00034 0.00048 0.00049 21 3 H 1S 0.02123 0.00951 -0.03673 -0.35385 0.29433 22 2S 0.16025 -0.04785 -0.00051 -0.38846 0.21528 23 3PX -0.18083 -0.02118 -0.20123 -0.38438 0.11287 24 3PY -0.43467 0.15169 0.10892 0.20796 -0.10089 25 3PZ 0.01257 0.15685 -0.09385 0.58222 -0.39470 26 4 H 1S -0.02121 0.00949 -0.03690 -0.35378 0.30722 27 2S -0.16028 -0.04766 -0.00053 -0.38847 0.22446 28 3PX 0.18104 -0.02118 -0.20094 -0.38395 0.12240 29 3PY 0.43475 0.15114 0.10969 0.20711 -0.10681 30 3PZ 0.01179 -0.15707 0.09340 -0.58270 0.41003 31 5 C 1S 0.00007 0.00569 -0.02100 -0.03631 -0.05476 32 2S 0.00048 -0.72197 -1.11174 0.28140 0.37195 33 2PX 0.00061 -0.31780 -0.94945 -0.04153 0.05917 34 2PY -0.00057 0.06449 0.55187 0.06974 0.43259 35 2PZ 0.02577 -0.00001 0.00003 0.00000 0.00003 36 3S 0.00035 -0.65373 -1.43756 0.76215 0.56090 37 3PX -0.00007 -1.00115 -0.35724 0.08961 -0.06108 38 3PY -0.00054 -0.12919 0.72739 -0.01480 0.20092 39 3PZ 0.18046 -0.00009 0.00005 0.00000 -0.00052 40 4XX -0.00013 -0.41230 -0.33577 0.12906 -0.84267 41 4YY 0.00027 0.27631 -0.04602 0.11378 0.85672 42 4ZZ 0.00016 0.27785 0.37274 -0.28800 -0.30452 43 4XY -0.00060 -0.58178 0.82427 0.26725 0.07865 44 4XZ 0.46970 -0.00013 0.00025 -0.00002 0.00014 45 4YZ -0.15528 0.00006 -0.00014 0.00000 -0.00098 46 6 H 1S 0.00004 0.06879 0.01495 -0.20098 -0.58654 47 2S 0.00039 0.36211 -0.11446 -0.18690 -0.34718 48 3PX 0.00030 0.60278 -0.26926 -0.10458 0.05214 49 3PY -0.00028 -0.30051 -0.08282 0.35631 0.90137 50 3PZ 0.00974 -0.00001 0.00006 0.00002 0.00055 51 7 O 1S 0.00002 0.00431 -0.02433 0.00775 -0.00222 52 2S 0.00030 -0.65427 -0.47541 0.19422 0.19546 53 2PX 0.00013 0.10097 -0.30809 -0.03807 -0.08708 54 2PY -0.00010 -0.06513 0.21880 0.03614 0.11926 55 2PZ -0.01390 0.00000 -0.00001 -0.00001 0.00003 56 3S -0.00125 1.56806 2.30899 -0.55036 -0.19077 57 3PX 0.00092 -0.46816 -1.27655 0.18419 0.18759 58 3PY -0.00022 0.78580 0.68604 -0.22653 0.05863 59 3PZ -0.20031 0.00008 -0.00009 0.00002 -0.00030 60 4XX -0.00082 -0.13683 0.85005 0.01732 -0.30557 61 4YY 0.00041 0.53105 -0.05409 -0.09376 0.26625 62 4ZZ 0.00033 -0.25268 -0.46171 0.11567 0.06917 63 4XY 0.00050 -0.52064 -0.93803 0.10156 -0.17557 64 4XZ 0.27473 -0.00009 0.00015 -0.00001 0.00064 65 4YZ -0.25236 0.00007 -0.00011 0.00000 0.00002 61 62 63 64 65 V V V V V Eigenvalues -- 3.40098 3.43440 3.85530 4.17157 4.52609 1 1 C 1S 0.00007 0.00891 -0.01375 -0.25059 -0.42296 2 2S 0.00011 -0.00775 0.17095 1.38388 2.37891 3 2PX 0.00354 -0.11890 0.02818 0.19048 0.01421 4 2PY -0.00576 0.73672 0.08315 0.05119 0.00229 5 2PZ -0.86760 -0.00211 -0.00005 0.00006 -0.00001 6 3S -0.00278 -0.35718 0.02392 0.93740 2.54622 7 3PX 0.00214 -0.21278 0.18595 0.00994 0.30516 8 3PY -0.00462 0.51530 -0.63686 -0.13610 0.26913 9 3PZ -0.61483 -0.00162 0.00043 0.00001 -0.00008 10 4XX -0.00243 0.36313 -0.02060 -0.75845 -1.80526 11 4YY 0.00688 -0.95527 -0.21514 -1.00484 -1.82772 12 4ZZ -0.00412 0.59204 0.03954 -1.10253 -1.79052 13 4XY 0.00559 0.03874 -0.03230 0.14155 0.01269 14 4XZ 0.97998 0.00171 -0.00004 -0.00004 0.00002 15 4YZ -0.68306 0.00002 0.00014 0.00000 0.00001 16 2 H 1S -0.00508 0.71337 0.03647 0.12131 0.21298 17 2S -0.00299 0.56818 -0.32227 -0.28390 -0.26334 18 3PX 0.00144 0.04941 0.05125 -0.01948 -0.02239 19 3PY -0.00710 1.03360 0.05661 0.11887 0.29769 20 3PZ -0.00776 -0.00074 -0.00003 -0.00006 -0.00023 21 3 H 1S 0.67271 -0.23293 -0.00401 0.16685 0.17345 22 2S 0.48068 -0.18303 0.12052 -0.22171 -0.32940 23 3PX 0.50175 -0.19049 -0.04495 0.03876 0.13833 24 3PY -0.34068 0.12905 0.08192 -0.06447 -0.10248 25 3PZ -0.78441 0.26652 -0.03247 -0.13923 -0.22555 26 4 H 1S -0.66599 -0.23538 -0.00409 0.16690 0.17342 27 2S -0.47579 -0.18485 0.12089 -0.22175 -0.32943 28 3PX -0.49828 -0.19212 -0.04477 0.03872 0.13815 29 3PY 0.33704 0.12985 0.08196 -0.06427 -0.10215 30 3PZ -0.77651 -0.26968 0.03236 0.13942 0.22575 31 5 C 1S -0.00044 -0.06809 0.02424 -0.40274 0.24299 32 2S 0.00305 0.39228 -0.49954 2.42698 -1.32783 33 2PX 0.00048 0.08925 -0.02226 -0.22517 0.08459 34 2PY 0.00356 0.30381 -0.02828 -0.03200 -0.06274 35 2PZ -0.00359 0.00002 -0.00001 0.00000 0.00000 36 3S 0.00461 0.74720 -2.35554 0.23965 -0.83676 37 3PX -0.00075 0.01500 -1.45823 -0.40609 0.84975 38 3PY 0.00175 0.05599 1.36207 0.34096 -0.08685 39 3PZ 0.05043 0.00020 -0.00007 -0.00001 0.00000 40 4XX -0.00717 -0.57611 0.26271 -1.64059 1.23854 41 4YY 0.00736 0.52623 0.24000 -1.91809 1.08805 42 4ZZ -0.00245 -0.40550 0.26616 -1.38988 0.79798 43 4XY 0.00097 -0.15261 -0.12267 0.17233 0.03937 44 4XZ -0.02250 0.00004 0.00004 0.00000 -0.00001 45 4YZ 0.10734 0.00008 0.00000 -0.00001 0.00000 46 6 H 1S -0.00496 -0.41903 -0.01821 0.35125 -0.14603 47 2S -0.00276 -0.34606 -0.25040 -0.26090 0.09317 48 3PX 0.00019 0.18071 0.18114 0.01366 -0.05145 49 3PY 0.00750 0.67296 0.03396 -0.37999 0.22058 50 3PZ -0.05767 -0.00005 0.00001 0.00000 0.00001 51 7 O 1S -0.00010 0.03413 -0.54533 -0.05959 0.07082 52 2S 0.00192 0.02606 -0.42053 -0.04391 0.15720 53 2PX -0.00084 0.02067 0.25819 -0.18380 0.07159 54 2PY 0.00105 0.03961 -0.16317 0.09385 -0.05434 55 2PZ -0.00223 0.00000 -0.00001 0.00000 0.00000 56 3S -0.00120 -0.45240 6.61517 1.13568 -1.28645 57 3PX 0.00172 0.14550 -1.25218 -0.46552 0.41813 58 3PY 0.00057 -0.00008 0.77823 0.33113 -0.36955 59 3PZ 0.03421 -0.00002 0.00003 0.00001 0.00001 60 4XX -0.00291 -0.11745 -1.66749 0.06747 0.05492 61 4YY 0.00206 0.27288 -1.78536 -0.12613 0.11302 62 4ZZ 0.00039 0.15347 -1.87768 -0.26644 0.34218 63 4XY -0.00156 -0.06150 -0.16614 -0.19607 0.17415 64 4XZ -0.07023 -0.00004 0.00000 -0.00001 0.00000 65 4YZ 0.00177 -0.00004 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05225 2 2S -0.05668 0.30809 3 2PX -0.00296 0.00550 0.39495 4 2PY 0.00166 -0.00398 -0.00641 0.40505 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.39307 6 3S -0.19474 0.30840 0.08917 0.00950 0.00002 7 3PX -0.00804 0.01055 0.19016 0.00423 0.00001 8 3PY -0.00248 0.00185 -0.00448 0.18350 -0.00002 9 3PZ -0.00001 0.00001 0.00003 -0.00001 0.17364 10 4XX -0.01508 -0.00706 0.01199 0.00938 0.00001 11 4YY -0.01449 -0.00750 -0.00019 -0.01897 0.00003 12 4ZZ -0.01447 -0.00746 -0.01272 0.00973 -0.00004 13 4XY -0.00035 0.00032 0.01269 0.00087 -0.00001 14 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.01402 15 4YZ 0.00000 0.00000 -0.00001 0.00003 0.01390 16 2 H 1S -0.05645 0.10986 0.00630 -0.26522 0.00019 17 2S -0.00727 0.02503 -0.02166 -0.22125 0.00014 18 3PX 0.00037 -0.00052 0.00624 0.00033 0.00000 19 3PY -0.00549 0.01003 -0.00016 -0.00741 0.00001 20 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00712 21 3 H 1S -0.05429 0.10457 -0.12854 0.08875 0.21059 22 2S -0.00790 0.02559 -0.11872 0.07247 0.18502 23 3PX -0.00276 0.00511 0.00362 0.00216 0.00637 24 3PY 0.00192 -0.00336 0.00201 0.00609 -0.00348 25 3PZ 0.00446 -0.00788 0.00625 -0.00403 -0.00172 26 4 H 1S -0.05428 0.10457 -0.12840 0.08844 -0.21080 27 2S -0.00790 0.02559 -0.11857 0.07219 -0.18518 28 3PX -0.00276 0.00511 0.00363 0.00215 -0.00637 29 3PY 0.00191 -0.00335 0.00200 0.00611 0.00347 30 3PZ -0.00446 0.00789 -0.00625 0.00402 -0.00174 31 5 C 1S 0.01231 -0.02351 -0.07053 -0.02587 0.00000 32 2S -0.02467 0.04337 0.15356 0.05543 0.00000 33 2PX 0.05706 -0.11142 -0.26703 -0.10812 0.00000 34 2PY 0.02917 -0.05857 -0.12306 -0.03998 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.05407 36 3S 0.00722 0.00257 0.12718 0.02968 -0.00002 37 3PX -0.00453 -0.00143 -0.04550 -0.04246 -0.00001 38 3PY -0.00258 -0.00160 -0.00332 -0.00205 0.00001 39 3PZ 0.00000 0.00000 -0.00001 0.00001 0.01775 40 4XX -0.00747 0.01270 0.00670 0.00947 0.00000 41 4YY 0.00397 -0.00826 -0.01475 -0.01445 0.00000 42 4ZZ 0.00084 -0.00222 -0.00362 -0.00123 0.00000 43 4XY -0.00509 0.00938 0.01561 -0.00578 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01410 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00112 46 6 H 1S 0.01877 -0.03908 -0.06112 -0.04166 0.00000 47 2S 0.03096 -0.05937 -0.13297 -0.07794 -0.00001 48 3PX 0.00056 -0.00090 -0.00310 -0.00238 0.00000 49 3PY -0.00018 0.00027 -0.00111 -0.00105 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 51 7 O 1S -0.00212 0.00457 0.00942 -0.00484 0.00000 52 2S 0.00477 -0.01080 -0.02819 0.00972 -0.00001 53 2PX -0.02872 0.05553 0.11084 0.01121 0.00001 54 2PY -0.02174 0.03904 0.06264 0.01087 0.00001 55 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05525 56 3S 0.00239 -0.00419 -0.01297 0.04211 0.00002 57 3PX -0.01968 0.03836 0.07981 0.00264 0.00000 58 3PY -0.01916 0.03691 0.06635 0.02063 0.00001 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04813 60 4XX 0.00008 -0.00029 0.00178 0.00041 0.00000 61 4YY 0.00002 -0.00010 -0.00262 -0.00316 0.00000 62 4ZZ -0.00046 0.00022 -0.00160 -0.00024 0.00000 63 4XY -0.00032 0.00061 0.00039 -0.00054 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 65 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00116 6 7 8 9 10 6 3S 0.42303 7 3PX 0.07852 0.10087 8 3PY 0.01570 0.00458 0.08557 9 3PZ 0.00005 0.00002 -0.00001 0.07672 10 4XX -0.00552 0.00487 0.00348 0.00000 0.00113 11 4YY -0.00746 -0.00068 -0.00858 0.00001 -0.00022 12 4ZZ -0.00715 -0.00561 0.00452 -0.00002 0.00011 13 4XY 0.00190 0.00570 0.00020 -0.00001 0.00039 14 4XZ 0.00000 0.00000 0.00000 -0.00625 0.00000 15 4YZ 0.00000 -0.00001 0.00001 0.00613 0.00000 16 2 H 1S 0.10254 0.00081 -0.11860 0.00009 -0.00848 17 2S -0.01240 -0.02061 -0.09986 0.00005 -0.00654 18 3PX -0.00010 0.00275 0.00007 0.00000 0.00025 19 3PY 0.00952 -0.00006 -0.00324 0.00000 -0.00037 20 3PZ -0.00001 0.00000 0.00000 0.00315 0.00000 21 3 H 1S 0.08315 -0.05737 0.04180 0.09314 -0.00391 22 2S -0.00670 -0.05824 0.03247 0.08195 -0.00205 23 3PX 0.00625 0.00199 0.00109 0.00281 0.00003 24 3PY -0.00275 0.00100 0.00270 -0.00154 0.00028 25 3PZ -0.00656 0.00282 -0.00192 -0.00076 0.00024 26 4 H 1S 0.08316 -0.05732 0.04169 -0.09324 -0.00392 27 2S -0.00666 -0.05817 0.03238 -0.08205 -0.00206 28 3PX 0.00625 0.00199 0.00108 -0.00281 0.00003 29 3PY -0.00274 0.00099 0.00271 0.00154 0.00028 30 3PZ 0.00657 -0.00282 0.00191 -0.00077 -0.00024 31 5 C 1S 0.00218 -0.01645 0.00167 0.00000 -0.00617 32 2S 0.00991 0.04569 0.00156 0.00001 0.01122 33 2PX -0.13670 -0.12805 -0.06070 0.00000 -0.00454 34 2PY -0.10744 -0.06888 -0.01510 -0.00002 -0.00814 35 2PZ 0.00000 -0.00001 0.00002 0.02196 0.00000 36 3S -0.03826 0.03377 -0.00402 -0.00001 0.00797 37 3PX 0.03574 -0.00857 -0.01603 0.00001 -0.00350 38 3PY 0.01329 0.00146 -0.00129 0.00001 -0.00101 39 3PZ -0.00001 -0.00001 0.00001 0.00674 0.00000 40 4XX 0.03009 0.00855 0.00562 0.00001 -0.00008 41 4YY -0.02540 -0.01132 -0.00683 0.00000 -0.00056 42 4ZZ 0.00015 -0.00041 0.00072 0.00000 -0.00051 43 4XY 0.01658 0.00889 -0.00160 0.00000 -0.00039 44 4XZ 0.00000 0.00000 0.00000 -0.00636 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 46 6 H 1S -0.12950 -0.05782 -0.02838 -0.00002 -0.00138 47 2S -0.19017 -0.09766 -0.04173 -0.00004 -0.00409 48 3PX -0.00063 -0.00132 -0.00119 0.00000 -0.00009 49 3PY 0.00272 0.00061 0.00025 0.00000 -0.00019 50 3PZ 0.00000 0.00000 0.00000 0.00040 0.00000 51 7 O 1S 0.00108 0.00014 -0.00613 0.00000 -0.00100 52 2S -0.00143 -0.00250 0.00915 -0.00001 0.00200 53 2PX 0.22136 0.10730 0.03816 0.00003 -0.00888 54 2PY 0.24379 0.07818 -0.00060 0.00007 0.00121 55 2PZ -0.00002 -0.00002 0.00004 -0.02719 0.00000 56 3S 0.00445 0.00991 0.03529 0.00000 -0.00015 57 3PX 0.15283 0.07360 0.01941 0.00002 -0.00442 58 3PY 0.18302 0.06704 0.00899 0.00005 0.00068 59 3PZ -0.00001 -0.00001 0.00002 -0.02301 0.00000 60 4XX -0.00804 -0.00221 -0.00176 0.00000 0.00074 61 4YY 0.00660 0.00033 -0.00169 0.00000 -0.00026 62 4ZZ 0.00124 -0.00032 0.00017 0.00000 -0.00016 63 4XY -0.00139 0.00025 0.00099 0.00000 -0.00033 64 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 65 4YZ 0.00000 0.00000 0.00000 -0.00061 0.00000 11 12 13 14 15 11 4YY 0.00130 12 4ZZ -0.00017 0.00096 13 4XY 0.00005 -0.00043 0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 -0.00047 0.00049 16 2 H 1S 0.01031 -0.00876 -0.00012 0.00000 -0.00002 17 2S 0.01055 -0.00563 -0.00042 0.00000 -0.00001 18 3PX -0.00003 -0.00019 0.00018 0.00000 0.00000 19 3PY 0.00013 -0.00038 -0.00002 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00026 0.00025 21 3 H 1S -0.00652 0.00398 -0.00400 -0.00796 0.00741 22 2S -0.00413 0.00473 -0.00377 -0.00751 0.00646 23 3PX -0.00021 -0.00017 0.00013 -0.00021 0.00023 24 3PY -0.00022 0.00015 0.00008 0.00014 -0.00012 25 3PZ 0.00036 -0.00013 0.00019 0.00006 -0.00006 26 4 H 1S -0.00654 0.00401 -0.00399 0.00796 -0.00740 27 2S -0.00414 0.00476 -0.00376 0.00750 -0.00645 28 3PX -0.00021 -0.00017 0.00013 0.00021 -0.00023 29 3PY -0.00022 0.00015 0.00008 -0.00014 0.00012 30 3PZ -0.00036 0.00013 -0.00019 0.00006 -0.00006 31 5 C 1S 0.00080 0.00254 -0.00430 0.00000 0.00000 32 2S -0.00287 -0.00598 0.00860 0.00000 0.00000 33 2PX 0.00595 0.00926 -0.00991 0.00000 0.00000 34 2PY 0.00926 0.00227 0.00259 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00564 0.00270 36 3S -0.00016 -0.00508 0.00763 0.00000 0.00000 37 3PX 0.00193 0.00137 -0.00210 0.00000 0.00000 38 3PY 0.00170 -0.00004 0.00177 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00371 0.00108 40 4XX -0.00085 0.00005 -0.00001 0.00000 0.00000 41 4YY 0.00105 0.00004 -0.00030 0.00000 0.00000 42 4ZZ 0.00013 0.00019 -0.00024 0.00000 0.00000 43 4XY 0.00027 -0.00081 0.00064 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00101 -0.00045 45 4YZ 0.00000 0.00000 0.00000 -0.00031 -0.00008 46 6 H 1S 0.00652 -0.00049 0.00314 0.00000 0.00000 47 2S 0.00801 0.00117 -0.00045 0.00000 0.00000 48 3PX 0.00009 0.00009 -0.00015 0.00000 0.00000 49 3PY -0.00010 0.00009 -0.00029 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00010 0.00005 51 7 O 1S 0.00019 -0.00061 0.00037 0.00000 0.00000 52 2S -0.00036 0.00176 -0.00115 0.00000 0.00000 53 2PX 0.00288 -0.00309 0.00598 0.00000 0.00000 54 2PY -0.00248 0.00083 0.00142 0.00000 0.00000 55 2PZ -0.00001 0.00001 0.00000 0.01291 -0.00082 56 3S -0.00031 0.00143 0.00038 0.00000 0.00000 57 3PX 0.00130 -0.00216 0.00361 0.00000 0.00000 58 3PY -0.00241 -0.00010 0.00161 0.00000 0.00000 59 3PZ -0.00001 0.00001 0.00000 0.00859 -0.00099 60 4XX -0.00034 -0.00010 -0.00014 0.00000 0.00000 61 4YY 0.00020 0.00011 -0.00001 0.00000 0.00000 62 4ZZ 0.00001 0.00007 -0.00009 0.00000 0.00000 63 4XY 0.00010 -0.00008 -0.00002 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00061 -0.00004 65 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 16 17 18 19 20 16 2 H 1S 0.21251 17 2S 0.15508 0.13707 18 3PX -0.00045 -0.00045 0.00012 19 3PY 0.00838 0.00497 -0.00002 0.00047 20 3PZ -0.00001 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.02119 -0.03336 -0.00213 0.00200 0.00382 22 2S -0.03886 -0.02874 -0.00169 -0.00027 0.00336 23 3PX 0.00044 -0.00098 0.00005 0.00013 0.00012 24 3PY -0.00517 -0.00376 0.00005 -0.00022 -0.00006 25 3PZ -0.00016 0.00114 0.00011 -0.00020 -0.00003 26 4 H 1S -0.02117 -0.03334 -0.00212 0.00200 -0.00382 27 2S -0.03885 -0.02873 -0.00169 -0.00028 -0.00336 28 3PX 0.00044 -0.00098 0.00005 0.00012 -0.00012 29 3PY -0.00517 -0.00376 0.00004 -0.00022 0.00006 30 3PZ 0.00016 -0.00114 -0.00011 0.00020 -0.00003 31 5 C 1S 0.00667 0.01253 -0.00113 -0.00007 0.00000 32 2S -0.01783 -0.02989 0.00237 0.00023 0.00000 33 2PX 0.02535 0.03421 -0.00449 -0.00182 0.00000 34 2PY 0.02294 0.06701 -0.00320 -0.00113 0.00000 35 2PZ 0.00001 0.00001 0.00000 0.00000 0.00094 36 3S -0.01409 -0.00914 0.00197 -0.00059 0.00000 37 3PX 0.02654 0.01070 -0.00132 0.00050 0.00000 38 3PY 0.00542 0.00380 -0.00072 -0.00018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 40 4XX -0.00203 -0.00945 -0.00004 0.00017 0.00000 41 4YY 0.00702 0.01362 -0.00009 0.00009 0.00000 42 4ZZ 0.00003 0.00079 -0.00007 -0.00005 0.00000 43 4XY 0.00769 0.00332 0.00012 0.00037 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00026 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 6 H 1S 0.02424 0.06094 -0.00119 -0.00029 0.00000 47 2S 0.03854 0.09137 -0.00167 0.00005 0.00000 48 3PX 0.00109 0.00071 -0.00006 0.00001 0.00000 49 3PY 0.00034 -0.00040 0.00001 0.00003 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 7 O 1S 0.00416 -0.00209 0.00002 0.00001 0.00000 52 2S -0.00941 0.00096 0.00005 -0.00018 0.00000 53 2PX 0.02652 -0.00053 -0.00049 0.00108 0.00000 54 2PY 0.00306 -0.08701 -0.00183 -0.00046 0.00000 55 2PZ -0.00004 -0.00002 0.00000 0.00000 -0.00106 56 3S -0.02274 0.00619 0.00037 -0.00031 0.00000 57 3PX 0.01891 -0.00694 -0.00018 0.00078 0.00000 58 3PY -0.00241 -0.06351 -0.00083 -0.00018 0.00000 59 3PZ -0.00003 -0.00002 0.00000 0.00000 -0.00091 60 4XX -0.00135 -0.00124 0.00016 0.00000 0.00000 61 4YY 0.00213 -0.00087 -0.00019 -0.00001 0.00000 62 4ZZ 0.00021 -0.00005 -0.00004 0.00001 0.00000 63 4XY 0.00083 0.00271 0.00006 0.00007 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 65 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 22 23 24 25 21 3 H 1S 0.21222 22 2S 0.16472 0.14303 23 3PX 0.00446 0.00265 0.00024 24 3PY -0.00241 -0.00152 -0.00006 0.00017 25 3PZ -0.00664 -0.00416 -0.00013 0.00008 0.00036 26 4 H 1S -0.01535 -0.03720 -0.00231 0.00137 -0.00479 27 2S -0.03719 -0.03846 -0.00323 0.00185 -0.00253 28 3PX -0.00231 -0.00323 0.00003 0.00005 -0.00007 29 3PY 0.00138 0.00185 0.00005 0.00011 0.00004 30 3PZ 0.00479 0.00253 0.00007 -0.00005 -0.00034 31 5 C 1S 0.00890 0.01209 -0.00076 -0.00057 -0.00023 32 2S -0.02275 -0.02645 0.00194 0.00123 0.00054 33 2PX 0.02817 0.05087 -0.00538 -0.00172 -0.00022 34 2PY 0.00187 0.01060 -0.00160 -0.00084 0.00025 35 2PZ 0.01442 -0.00451 0.00140 -0.00008 -0.00022 36 3S -0.03581 -0.02857 0.00115 0.00110 0.00153 37 3PX 0.00556 0.00052 -0.00058 -0.00085 -0.00009 38 3PY -0.00193 -0.00574 0.00008 -0.00006 0.00016 39 3PZ 0.00116 -0.00883 0.00059 0.00007 -0.00007 40 4XX 0.00460 -0.00074 0.00034 0.00005 -0.00027 41 4YY -0.00155 0.00233 -0.00035 -0.00022 0.00008 42 4ZZ 0.00003 0.00023 -0.00004 -0.00002 0.00003 43 4XY -0.00342 -0.00591 0.00033 -0.00011 0.00009 44 4XZ -0.00853 -0.00865 -0.00019 0.00015 0.00006 45 4YZ 0.00007 0.00085 -0.00004 -0.00001 0.00000 46 6 H 1S -0.00792 0.00668 -0.00131 -0.00065 0.00039 47 2S 0.00115 0.02502 -0.00253 -0.00138 -0.00001 48 3PX 0.00026 0.00042 -0.00006 -0.00004 0.00000 49 3PY 0.00040 0.00025 -0.00001 -0.00002 -0.00001 50 3PZ 0.00027 -0.00006 0.00002 0.00000 0.00000 51 7 O 1S -0.00269 -0.00261 0.00024 -0.00003 0.00006 52 2S 0.00826 0.00821 -0.00078 0.00012 -0.00032 53 2PX -0.02219 -0.05611 0.00319 -0.00002 0.00100 54 2PY -0.00122 -0.03474 0.00121 0.00028 0.00059 55 2PZ -0.05064 -0.06932 -0.00014 0.00107 0.00026 56 3S 0.00943 0.00615 0.00001 0.00051 -0.00051 57 3PX -0.01586 -0.03813 0.00200 -0.00002 0.00074 58 3PY -0.00253 -0.02798 0.00139 0.00039 0.00039 59 3PZ -0.03900 -0.04987 -0.00031 0.00079 0.00022 60 4XX -0.00006 0.00138 -0.00006 0.00003 -0.00002 61 4YY 0.00011 -0.00088 -0.00003 -0.00006 0.00003 62 4ZZ 0.00054 0.00030 0.00000 -0.00002 -0.00002 63 4XY -0.00025 -0.00009 0.00004 -0.00002 -0.00001 64 4XZ 0.00148 0.00263 -0.00003 -0.00004 0.00000 65 4YZ -0.00138 -0.00210 0.00001 0.00003 0.00001 26 27 28 29 30 26 4 H 1S 0.21221 27 2S 0.16470 0.14299 28 3PX 0.00446 0.00264 0.00024 29 3PY -0.00240 -0.00152 -0.00006 0.00017 30 3PZ 0.00665 0.00416 0.00013 -0.00008 0.00036 31 5 C 1S 0.00890 0.01208 -0.00076 -0.00057 0.00023 32 2S -0.02274 -0.02644 0.00194 0.00123 -0.00054 33 2PX 0.02817 0.05085 -0.00538 -0.00172 0.00022 34 2PY 0.00188 0.01063 -0.00160 -0.00084 -0.00025 35 2PZ -0.01443 0.00450 -0.00140 0.00008 -0.00023 36 3S -0.03577 -0.02854 0.00115 0.00110 -0.00153 37 3PX 0.00559 0.00056 -0.00058 -0.00085 0.00009 38 3PY -0.00194 -0.00573 0.00008 -0.00007 -0.00016 39 3PZ -0.00116 0.00884 -0.00059 -0.00007 -0.00007 40 4XX 0.00459 -0.00074 0.00034 0.00005 0.00027 41 4YY -0.00155 0.00233 -0.00035 -0.00022 -0.00008 42 4ZZ 0.00003 0.00023 -0.00004 -0.00002 -0.00003 43 4XY -0.00341 -0.00590 0.00033 -0.00011 -0.00009 44 4XZ 0.00854 0.00865 0.00019 -0.00015 0.00006 45 4YZ -0.00007 -0.00085 0.00004 0.00001 0.00000 46 6 H 1S -0.00789 0.00670 -0.00131 -0.00065 -0.00039 47 2S 0.00118 0.02501 -0.00253 -0.00138 0.00001 48 3PX 0.00026 0.00042 -0.00006 -0.00004 0.00000 49 3PY 0.00040 0.00025 -0.00001 -0.00002 0.00001 50 3PZ -0.00027 0.00006 -0.00002 0.00000 0.00000 51 7 O 1S -0.00268 -0.00261 0.00024 -0.00003 -0.00006 52 2S 0.00825 0.00820 -0.00078 0.00012 0.00032 53 2PX -0.02214 -0.05601 0.00319 -0.00002 -0.00100 54 2PY -0.00121 -0.03466 0.00122 0.00028 -0.00059 55 2PZ 0.05069 0.06935 0.00014 -0.00107 0.00026 56 3S 0.00937 0.00610 0.00000 0.00051 0.00051 57 3PX -0.01581 -0.03806 0.00200 -0.00003 -0.00074 58 3PY -0.00253 -0.02793 0.00139 0.00039 -0.00039 59 3PZ 0.03904 0.04989 0.00031 -0.00079 0.00022 60 4XX -0.00006 0.00138 -0.00006 0.00003 0.00002 61 4YY 0.00012 -0.00087 -0.00003 -0.00006 -0.00003 62 4ZZ 0.00054 0.00030 0.00000 -0.00002 0.00002 63 4XY -0.00025 -0.00009 0.00004 -0.00002 0.00001 64 4XZ -0.00148 -0.00264 0.00003 0.00004 0.00000 65 4YZ 0.00138 0.00210 -0.00001 -0.00003 0.00001 31 32 33 34 35 31 5 C 1S 2.05417 32 2S -0.07546 0.36438 33 2PX 0.00519 -0.00640 0.42807 34 2PY -0.00416 -0.00284 -0.00082 0.42861 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.25912 36 3S -0.13854 0.25371 -0.04889 0.06297 0.00000 37 3PX 0.03063 -0.04892 0.07266 0.01034 0.00000 38 3PY -0.02193 0.04017 0.01403 0.09718 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14684 40 4XX -0.01538 -0.00446 -0.00048 -0.01505 0.00000 41 4YY -0.01447 -0.00920 0.00101 0.01787 0.00000 42 4ZZ -0.01038 -0.01912 -0.00638 0.00334 0.00000 43 4XY 0.00087 -0.00338 -0.02234 0.01004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01492 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01177 46 6 H 1S -0.06185 0.11932 0.02666 0.25880 0.00000 47 2S -0.01328 0.02531 0.04520 0.23953 0.00000 48 3PX 0.00016 -0.00078 0.00580 -0.00135 0.00000 49 3PY 0.00606 -0.01146 -0.00134 -0.00868 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 51 7 O 1S 0.01192 -0.01360 -0.04070 0.02948 0.00000 52 2S -0.02361 0.02743 0.10167 -0.07306 0.00000 53 2PX 0.08560 -0.18659 -0.24542 0.22465 0.00001 54 2PY -0.05678 0.13821 0.21678 -0.07013 0.00000 55 2PZ 0.00000 0.00000 0.00001 0.00000 0.35620 56 3S 0.00569 -0.05442 -0.02866 0.00895 -0.00001 57 3PX 0.04369 -0.08861 -0.11994 0.09917 0.00001 58 3PY -0.02883 0.06790 0.09245 -0.04931 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.22196 60 4XX -0.00620 0.01318 0.00714 -0.01861 0.00000 61 4YY -0.00128 0.00357 0.01137 0.00649 0.00000 62 4ZZ 0.00280 -0.00411 -0.00046 0.00070 0.00000 63 4XY 0.00691 -0.01370 -0.01437 0.00405 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01942 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.01286 36 37 38 39 40 36 3S 0.20933 37 3PX -0.04492 0.03803 38 3PY 0.03463 0.01179 0.03804 39 3PZ 0.00000 0.00000 -0.00001 0.08365 40 4XX -0.00960 0.00640 0.00197 0.00000 0.00411 41 4YY -0.00035 -0.00476 -0.00220 0.00000 -0.00338 42 4ZZ -0.01062 0.00179 -0.00155 0.00000 0.00017 43 4XY 0.00253 0.00117 0.00298 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00904 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00671 0.00000 46 6 H 1S 0.12782 -0.02488 0.05762 0.00000 -0.01902 47 2S 0.06204 -0.03057 0.02674 0.00001 -0.02603 48 3PX -0.00131 0.00132 -0.00007 0.00000 0.00010 49 3PY -0.00913 0.00130 -0.00329 0.00000 0.00043 50 3PZ 0.00000 0.00000 0.00000 0.00255 0.00000 51 7 O 1S 0.02259 -0.00020 -0.00021 0.00000 -0.00731 52 2S -0.06764 -0.00570 0.00731 0.00000 0.01396 53 2PX -0.11864 0.05014 0.07916 0.00000 0.02515 54 2PY 0.04570 0.11704 0.07905 -0.00001 0.03800 55 2PZ 0.00001 0.00001 -0.00002 0.20623 0.00000 56 3S -0.11356 -0.02379 0.01295 0.00000 0.01348 57 3PX -0.06557 0.03713 0.04803 0.00000 0.01859 58 3PY 0.01741 0.07372 0.04892 -0.00001 0.02653 59 3PZ 0.00001 0.00001 -0.00001 0.12898 0.00000 60 4XX 0.00912 -0.00382 -0.00570 0.00000 -0.00124 61 4YY 0.00263 0.00589 0.00477 0.00000 0.00099 62 4ZZ -0.00244 0.00100 -0.00022 0.00000 0.00010 63 4XY -0.00767 -0.00223 -0.00227 0.00000 -0.00057 64 4XZ 0.00000 0.00000 0.00000 -0.01117 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00742 0.00000 41 42 43 44 45 41 4YY 0.00416 42 4ZZ 0.00060 0.00133 43 4XY -0.00054 0.00082 0.00277 44 4XZ 0.00000 0.00000 0.00000 0.00164 45 4YZ 0.00000 0.00000 0.00000 -0.00074 0.00054 46 6 H 1S 0.01713 -0.00497 0.00017 0.00000 0.00000 47 2S 0.02763 -0.00120 -0.00414 0.00000 0.00000 48 3PX -0.00008 -0.00005 -0.00024 0.00000 0.00000 49 3PY -0.00014 0.00055 0.00006 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00020 51 7 O 1S 0.00082 0.00441 0.01088 0.00000 0.00000 52 2S -0.00362 -0.00965 -0.02233 0.00000 0.00000 53 2PX -0.01333 0.01372 0.02708 0.00000 0.00000 54 2PY -0.04587 -0.00791 0.00658 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.02636 -0.01663 56 3S 0.00269 -0.00430 -0.01755 0.00000 0.00000 57 3PX -0.01238 0.00637 0.01491 0.00000 0.00000 58 3PY -0.03096 -0.00324 0.00738 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.01704 -0.01041 60 4XX 0.00033 -0.00077 -0.00108 0.00000 0.00000 61 4YY -0.00131 -0.00010 0.00060 0.00000 0.00000 62 4ZZ -0.00003 0.00026 0.00024 0.00000 0.00000 63 4XY 0.00116 0.00086 0.00057 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00090 65 4YZ 0.00000 0.00000 0.00000 0.00091 -0.00060 46 47 48 49 50 46 6 H 1S 0.22582 47 2S 0.21102 0.25108 48 3PX -0.00086 -0.00058 0.00009 49 3PY -0.00936 -0.00618 0.00004 0.00056 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 7 O 1S 0.00724 0.00179 -0.00026 0.00073 0.00000 52 2S -0.02311 -0.01229 0.00086 -0.00110 0.00000 53 2PX -0.02116 -0.07242 -0.00311 0.00231 0.00000 54 2PY -0.10252 -0.25479 0.00410 -0.00280 0.00000 55 2PZ 0.00000 0.00001 0.00000 0.00000 0.00616 56 3S -0.00466 0.02568 -0.00125 -0.00005 0.00000 57 3PX -0.03182 -0.07362 -0.00135 0.00131 0.00000 58 3PY -0.08374 -0.18300 0.00209 -0.00085 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00384 60 4XX -0.00235 -0.00066 0.00011 -0.00005 0.00000 61 4YY 0.00121 -0.00464 0.00019 -0.00023 0.00000 62 4ZZ -0.00148 -0.00095 0.00001 0.00013 0.00000 63 4XY -0.00099 0.00414 -0.00020 0.00039 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00034 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 51 52 53 54 55 51 7 O 1S 2.07866 52 2S -0.18314 0.51278 53 2PX -0.03613 0.06632 0.68744 54 2PY 0.02505 -0.03932 0.10428 0.76799 55 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.53363 56 3S -0.23818 0.57316 0.25252 -0.20119 -0.00002 57 3PX -0.03104 0.05867 0.39277 0.12621 0.00000 58 3PY 0.02164 -0.03662 0.11848 0.48487 -0.00001 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.33717 60 4XX -0.01076 -0.00982 -0.03985 -0.00411 0.00000 61 4YY -0.01100 -0.01021 0.00544 0.03086 0.00000 62 4ZZ -0.01420 -0.00443 0.00281 0.00084 0.00000 63 4XY -0.00062 -0.00039 0.01307 -0.02422 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02830 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.01898 56 57 58 59 60 56 3S 0.73665 57 3PX 0.14922 0.23254 58 3PY -0.12286 0.10937 0.31345 59 3PZ -0.00001 0.00000 0.00000 0.21350 60 4XX -0.02120 -0.02246 -0.00484 0.00000 0.00271 61 4YY -0.01685 0.00501 0.01915 0.00000 -0.00022 62 4ZZ -0.00390 0.00143 0.00090 0.00000 -0.00002 63 4XY 0.00947 0.00514 -0.01359 0.00000 -0.00074 64 4XZ 0.00000 0.00000 0.00000 -0.01780 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.01196 0.00000 61 62 63 64 65 61 4YY 0.00171 62 4ZZ 0.00024 0.00021 63 4XY -0.00095 0.00012 0.00128 64 4XZ 0.00000 0.00000 0.00000 0.00151 65 4YZ 0.00000 0.00000 0.00000 -0.00101 0.00068 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05225 2 2S -0.01242 0.30809 3 2PX 0.00000 0.00000 0.39495 4 2PY 0.00000 0.00000 0.00000 0.40505 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39307 6 3S -0.03588 0.25051 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10835 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10455 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09893 10 4XX -0.00119 -0.00501 0.00000 0.00000 0.00000 11 4YY -0.00115 -0.00532 0.00000 0.00000 0.00000 12 4ZZ -0.00114 -0.00530 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 H 1S -0.00184 0.02998 0.00004 0.09774 0.00000 17 2S -0.00067 0.01191 -0.00009 0.05879 0.00000 18 3PX 0.00000 0.00000 0.00094 0.00000 0.00000 19 3PY -0.00025 0.00293 0.00000 0.00268 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 21 3 H 1S -0.00172 0.02816 0.02319 0.01089 0.06160 22 2S -0.00072 0.01210 0.01559 0.00647 0.03939 23 3PX -0.00006 0.00073 0.00009 0.00018 0.00129 24 3PY -0.00003 0.00033 0.00017 0.00056 0.00048 25 3PZ -0.00016 0.00183 0.00126 0.00055 0.00031 26 4 H 1S -0.00172 0.02816 0.02315 0.01081 0.06172 27 2S -0.00072 0.01211 0.01556 0.00642 0.03946 28 3PX -0.00006 0.00073 0.00009 0.00018 0.00129 29 3PY -0.00003 0.00032 0.00017 0.00056 0.00048 30 3PZ -0.00016 0.00183 0.00126 0.00055 0.00031 31 5 C 1S 0.00000 -0.00021 -0.00141 -0.00020 0.00000 32 2S -0.00022 0.00577 0.02876 0.00406 0.00000 33 2PX -0.00114 0.02087 0.05951 0.01243 0.00000 34 2PY -0.00023 0.00429 0.01415 -0.00104 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00384 36 3S 0.00036 0.00075 0.02707 0.00247 0.00000 37 3PX 0.00047 0.00068 0.00758 0.00601 0.00000 38 3PY 0.00010 0.00030 0.00047 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00347 40 4XX -0.00014 0.00273 0.00176 0.00143 0.00000 41 4YY 0.00001 -0.00065 -0.00195 -0.00004 0.00000 42 4ZZ 0.00000 -0.00012 -0.00031 -0.00004 0.00000 43 4XY -0.00006 0.00102 0.00253 0.00016 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00152 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 46 6 H 1S 0.00000 -0.00021 -0.00048 -0.00037 0.00000 47 2S 0.00036 -0.00553 -0.00878 -0.00582 0.00000 48 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 49 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 -0.00006 0.00000 0.00000 53 2PX 0.00000 -0.00009 -0.00048 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 56 3S 0.00000 -0.00010 -0.00049 -0.00008 0.00000 57 3PX 0.00011 -0.00287 -0.00842 0.00002 0.00000 58 3PY -0.00001 0.00015 0.00043 0.00032 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 60 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 61 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.42303 7 3PX 0.00000 0.10087 8 3PY 0.00000 0.00000 0.08557 9 3PZ 0.00000 0.00000 0.00000 0.07672 10 4XX -0.00348 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00470 0.00000 0.00000 0.00000 -0.00007 12 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00004 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 H 1S 0.03861 0.00001 0.06106 0.00000 -0.00099 17 2S -0.00873 -0.00018 0.05819 0.00000 -0.00229 18 3PX 0.00000 0.00056 0.00000 0.00000 0.00000 19 3PY 0.00165 0.00000 0.00016 0.00000 -0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 21 3 H 1S 0.03112 0.01459 0.00723 0.03841 -0.00077 22 2S -0.00470 0.01681 0.00637 0.03835 -0.00076 23 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 24 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 25 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 26 4 H 1S 0.03112 0.01457 0.00719 0.03849 -0.00077 27 2S -0.00467 0.01677 0.00633 0.03843 -0.00076 28 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 29 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 30 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 31 5 C 1S 0.00011 -0.00170 0.00007 0.00000 -0.00012 32 2S 0.00289 0.02178 0.00029 0.00000 0.00241 33 2PX 0.02910 0.02132 0.00859 0.00000 0.00119 34 2PY 0.00895 0.00975 -0.00211 0.00000 0.00123 35 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 36 3S -0.01930 0.01856 -0.00086 0.00000 0.00229 37 3PX -0.01964 0.00081 0.00375 0.00000 0.00127 38 3PY -0.00286 -0.00034 -0.00053 0.00000 0.00020 39 3PZ 0.00000 0.00000 0.00000 0.00340 0.00000 40 4XX 0.00865 0.00311 0.00114 0.00000 -0.00003 41 4YY -0.00549 -0.00440 -0.00063 0.00000 -0.00009 42 4ZZ 0.00003 -0.00015 0.00010 0.00000 -0.00004 43 4XY 0.00095 0.00045 0.00015 0.00000 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.00085 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 6 H 1S -0.00799 -0.00653 -0.00363 0.00000 -0.00001 47 2S -0.04464 -0.02556 -0.01235 0.00000 -0.00034 48 3PX 0.00002 0.00005 0.00009 0.00000 0.00000 49 3PY -0.00010 -0.00004 -0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00004 -0.00025 -0.00005 0.00000 0.00000 53 2PX -0.00668 -0.00874 0.00020 0.00000 0.00003 54 2PY 0.00039 0.00041 -0.00001 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 56 3S 0.00049 0.00253 -0.00048 0.00000 -0.00001 57 3PX -0.03091 -0.02627 0.00048 0.00000 0.00052 58 3PY 0.00196 0.00166 0.00096 0.00000 0.00001 59 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 60 4XX -0.00062 -0.00043 0.00002 0.00000 0.00001 61 4YY 0.00023 0.00004 0.00001 0.00000 0.00000 62 4ZZ 0.00004 -0.00003 0.00000 0.00000 0.00000 63 4XY 0.00001 0.00000 -0.00004 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00130 12 4ZZ -0.00006 0.00096 13 4XY 0.00000 0.00000 0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 16 2 H 1S 0.00469 -0.00103 0.00000 0.00000 0.00000 17 2S 0.00455 -0.00198 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 19 3PY 0.00006 -0.00005 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 3 H 1S -0.00100 0.00132 0.00039 0.00183 0.00116 22 2S -0.00148 0.00190 0.00009 0.00042 0.00024 23 3PX -0.00002 -0.00005 0.00000 0.00000 0.00003 24 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 25 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 26 4 H 1S -0.00100 0.00133 0.00038 0.00183 0.00115 27 2S -0.00148 0.00191 0.00009 0.00042 0.00024 28 3PX -0.00002 -0.00004 0.00000 0.00000 0.00003 29 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 30 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 32 2S -0.00023 -0.00033 0.00093 0.00000 0.00000 33 2PX -0.00079 -0.00080 0.00161 0.00000 0.00000 34 2PY -0.00003 -0.00008 0.00007 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00061 0.00011 36 3S -0.00003 -0.00103 0.00043 0.00000 0.00000 37 3PX -0.00075 -0.00050 0.00011 0.00000 0.00000 38 3PY -0.00016 0.00001 0.00017 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00050 0.00006 40 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00004 -0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 6 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 47 2S 0.00072 0.00007 -0.00002 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00002 0.00000 0.00000 0.00000 57 3PX -0.00005 0.00008 0.00003 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 60 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21251 17 2S 0.10209 0.13707 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00047 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.00037 -0.00487 0.00001 0.00003 0.00004 22 2S -0.00567 -0.01139 0.00005 -0.00002 0.00016 23 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 26 4 H 1S -0.00037 -0.00486 0.00001 0.00003 0.00004 27 2S -0.00567 -0.01138 0.00005 -0.00002 0.00016 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00013 -0.00318 0.00001 0.00000 0.00000 33 2PX -0.00026 -0.00245 0.00003 0.00002 0.00000 34 2PY -0.00028 -0.00567 0.00003 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00101 -0.00235 0.00007 -0.00003 0.00000 37 3PX -0.00328 -0.00289 0.00005 -0.00004 0.00000 38 3PY -0.00079 -0.00122 0.00006 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.00001 -0.00088 0.00000 0.00000 0.00000 41 4YY 0.00007 0.00141 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00009 0.00017 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 6 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 47 2S 0.00028 0.00561 -0.00001 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2S 0.00000 0.00002 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PY 0.00000 0.00073 0.00000 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00019 0.00054 0.00000 0.00000 0.00000 57 3PX -0.00051 0.00106 0.00000 -0.00001 0.00000 58 3PY 0.00003 0.00390 0.00001 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00005 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21222 22 2S 0.10844 0.14303 23 3PX 0.00000 0.00000 0.00024 24 3PY 0.00000 0.00000 0.00000 0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00031 -0.00574 0.00000 0.00000 0.00011 27 2S -0.00574 -0.01577 0.00000 0.00000 0.00026 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00017 -0.00284 0.00001 0.00000 0.00000 33 2PX -0.00041 -0.00516 0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 35 2PZ 0.00010 -0.00021 0.00001 0.00000 0.00000 36 3S -0.00259 -0.00739 0.00006 0.00001 -0.00004 37 3PX -0.00098 -0.00020 0.00006 0.00001 -0.00001 38 3PY 0.00003 0.00020 0.00000 0.00000 0.00000 39 3PZ 0.00009 -0.00152 0.00004 0.00000 0.00000 40 4XX 0.00006 -0.00009 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00008 0.00034 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 47 2S 0.00004 0.00386 -0.00005 -0.00002 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 54 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 56 3S 0.00001 0.00018 0.00000 0.00000 0.00000 57 3PX 0.00006 0.00236 -0.00001 0.00000 0.00000 58 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 59 3PZ -0.00005 -0.00092 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21221 27 2S 0.10842 0.14299 28 3PX 0.00000 0.00000 0.00024 29 3PY 0.00000 0.00000 0.00000 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 31 5 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 32 2S -0.00017 -0.00284 0.00001 0.00000 0.00000 33 2PX -0.00041 -0.00516 0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 35 2PZ 0.00010 -0.00021 0.00001 0.00000 0.00000 36 3S -0.00259 -0.00738 0.00006 0.00001 -0.00004 37 3PX -0.00098 -0.00021 0.00006 0.00001 -0.00001 38 3PY 0.00003 0.00020 0.00000 0.00000 0.00000 39 3PZ 0.00009 -0.00153 0.00004 0.00000 0.00000 40 4XX 0.00006 -0.00009 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00005 0.00000 0.00000 0.00000 44 4XZ 0.00008 0.00034 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 47 2S 0.00004 0.00385 -0.00005 -0.00002 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00004 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 54 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 55 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 56 3S 0.00001 0.00017 0.00000 0.00000 0.00000 57 3PX 0.00006 0.00236 -0.00001 0.00000 0.00000 58 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 59 3PZ -0.00005 -0.00092 0.00000 0.00000 0.00000 60 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 61 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05417 32 2S -0.01653 0.36438 33 2PX 0.00000 0.00000 0.42807 34 2PY 0.00000 0.00000 0.00000 0.42861 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.25912 36 3S -0.02553 0.20608 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04140 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05537 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08366 40 4XX -0.00122 -0.00317 0.00000 0.00000 0.00000 41 4YY -0.00114 -0.00653 0.00000 0.00000 0.00000 42 4ZZ -0.00082 -0.01358 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 6 H 1S -0.00182 0.03086 0.00056 0.09144 0.00000 47 2S -0.00119 0.01177 0.00071 0.06340 0.00000 48 3PX 0.00000 0.00001 0.00081 0.00004 0.00000 49 3PY -0.00024 0.00321 0.00004 0.00306 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 51 7 O 1S 0.00000 -0.00029 -0.00149 -0.00073 0.00000 52 2S -0.00019 0.00474 0.02313 0.01121 0.00000 53 2PX -0.00140 0.03161 0.03995 0.03834 0.00000 54 2PY -0.00063 0.01579 0.03700 0.00174 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.03217 56 3S 0.00038 -0.02038 -0.00800 -0.00169 0.00000 57 3PX -0.00544 0.04247 0.01182 0.02553 0.00000 58 3PY -0.00242 0.02195 0.02380 -0.00540 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.06285 60 4XX -0.00043 0.00434 0.00167 0.00602 0.00000 61 4YY -0.00004 0.00080 0.00347 -0.00026 0.00000 62 4ZZ 0.00001 -0.00057 -0.00007 -0.00008 0.00000 63 4XY -0.00054 0.00307 0.00330 0.00016 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00413 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 36 37 38 39 40 36 3S 0.20933 37 3PX 0.00000 0.03803 38 3PY 0.00000 0.00000 0.03804 39 3PZ 0.00000 0.00000 0.00000 0.08365 40 4XX -0.00605 0.00000 0.00000 0.00000 0.00411 41 4YY -0.00022 0.00000 0.00000 0.00000 -0.00113 42 4ZZ -0.00669 0.00000 0.00000 0.00000 0.00006 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 6 H 1S 0.04695 -0.00076 0.02950 0.00000 -0.00211 47 2S 0.04302 -0.00106 0.01565 0.00000 -0.00892 48 3PX 0.00001 0.00026 0.00000 0.00000 0.00000 49 3PY 0.00157 -0.00002 0.00019 0.00000 -0.00005 50 3PZ 0.00000 0.00000 0.00000 0.00051 0.00000 51 7 O 1S 0.00114 -0.00002 0.00001 0.00000 -0.00031 52 2S -0.01955 -0.00218 -0.00189 0.00000 0.00363 53 2PX 0.01444 -0.00042 0.00879 0.00000 -0.00451 54 2PY 0.00375 0.01299 0.00643 0.00000 0.00895 55 2PZ 0.00000 0.00000 0.00000 0.03222 0.00000 56 3S -0.06329 -0.01271 -0.00467 0.00000 0.00488 57 3PX 0.02770 0.00509 0.01312 0.00000 -0.00543 58 3PY 0.00496 0.02014 0.01751 0.00000 0.00955 59 3PZ 0.00000 0.00000 0.00000 0.06994 0.00000 60 4XX 0.00336 -0.00118 0.00182 0.00000 -0.00028 61 4YY 0.00088 0.00252 -0.00085 0.00000 0.00036 62 4ZZ -0.00074 0.00039 0.00006 0.00000 0.00002 63 4XY 0.00058 0.00000 0.00018 0.00000 0.00015 64 4XZ 0.00000 0.00000 0.00000 0.00159 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 41 42 43 44 45 41 4YY 0.00416 42 4ZZ 0.00020 0.00133 43 4XY 0.00000 0.00000 0.00277 44 4XZ 0.00000 0.00000 0.00000 0.00164 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 46 6 H 1S 0.00747 -0.00055 0.00001 0.00000 0.00000 47 2S 0.01172 -0.00041 -0.00003 0.00000 0.00000 48 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 49 3PY 0.00006 -0.00006 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 7 O 1S 0.00002 0.00000 -0.00053 0.00000 0.00000 52 2S -0.00053 -0.00052 0.00536 0.00000 0.00000 53 2PX 0.00256 -0.00084 0.00641 0.00000 0.00000 54 2PY -0.00070 -0.00033 -0.00052 0.00000 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00388 0.00165 56 3S 0.00080 -0.00104 0.00244 0.00000 0.00000 57 3PX 0.00542 -0.00228 0.00095 0.00000 0.00000 58 3PY -0.00410 -0.00078 0.00052 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00357 0.00147 60 4XX 0.00012 -0.00012 0.00028 0.00000 0.00000 61 4YY -0.00011 -0.00001 -0.00003 0.00000 0.00000 62 4ZZ 0.00000 0.00003 -0.00003 0.00000 0.00000 63 4XY -0.00005 -0.00012 0.00004 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00031 0.00021 65 4YZ 0.00000 0.00000 0.00000 0.00022 0.00002 46 47 48 49 50 46 6 H 1S 0.22582 47 2S 0.13891 0.25108 48 3PX 0.00000 0.00000 0.00009 49 3PY 0.00000 0.00000 0.00000 0.00056 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 52 2S -0.00007 -0.00098 0.00000 0.00000 0.00000 53 2PX 0.00006 0.00214 0.00000 0.00000 0.00000 54 2PY -0.00052 -0.01435 0.00001 0.00001 0.00000 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.00022 0.00561 -0.00003 0.00000 0.00000 57 3PX 0.00199 0.01108 0.00001 0.00008 0.00000 58 3PY -0.01000 -0.05256 0.00013 0.00008 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 60 4XX -0.00002 -0.00007 0.00000 0.00000 0.00000 61 4YY 0.00003 -0.00066 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 63 4XY 0.00002 -0.00020 0.00000 0.00001 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 O 1S 2.07866 52 2S -0.04280 0.51278 53 2PX 0.00000 0.00000 0.68744 54 2PY 0.00000 0.00000 0.00000 0.76799 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.53363 56 3S -0.03984 0.43769 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.19698 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.24317 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.16910 60 4XX -0.00036 -0.00537 0.00000 0.00000 0.00000 61 4YY -0.00037 -0.00559 0.00000 0.00000 0.00000 62 4ZZ -0.00048 -0.00242 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.73665 57 3PX 0.00000 0.23254 58 3PY 0.00000 0.00000 0.31345 59 3PZ 0.00000 0.00000 0.00000 0.21350 60 4XX -0.01482 0.00000 0.00000 0.00000 0.00271 61 4YY -0.01178 0.00000 0.00000 0.00000 -0.00007 62 4ZZ -0.00272 0.00000 0.00000 0.00000 -0.00001 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00171 62 4ZZ 0.00008 0.00021 63 4XY 0.00000 0.00000 0.00128 64 4XZ 0.00000 0.00000 0.00000 0.00151 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.68846 3 2PX 0.70467 4 2PY 0.72504 5 2PZ 0.70749 6 3S 0.62815 7 3PX 0.27955 8 3PY 0.33311 9 3PZ 0.33631 10 4XX -0.00669 11 4YY -0.00721 12 4ZZ -0.00930 13 4XY 0.00480 14 4XZ 0.00643 15 4YZ 0.00349 16 2 H 1S 0.52495 17 2S 0.32201 18 3PX 0.00197 19 3PY 0.00760 20 3PZ 0.00218 21 3 H 1S 0.52222 22 2S 0.33234 23 3PX 0.00375 24 3PY 0.00277 25 3PZ 0.00569 26 4 H 1S 0.52221 27 2S 0.33232 28 3PX 0.00375 29 3PY 0.00277 30 3PZ 0.00570 31 5 C 1S 1.99200 32 2S 0.73687 33 2PX 0.74442 34 2PY 0.74560 35 2PZ 0.45306 36 3S 0.44921 37 3PX 0.09385 38 3PY 0.17487 39 3PZ 0.27693 40 4XX 0.01611 41 4YY 0.00660 42 4ZZ -0.02699 43 4XY 0.02278 44 4XZ 0.01268 45 4YZ 0.00393 46 6 H 1S 0.53926 47 2S 0.38623 48 3PX 0.00147 49 3PY 0.00836 50 3PZ 0.00127 51 7 O 1S 1.99265 52 2S 0.91615 53 2PX 1.00643 54 2PY 1.08226 55 2PZ 0.77196 56 3S 1.00988 57 3PX 0.49977 58 3PY 0.58886 59 3PZ 0.51550 60 4XX -0.00342 61 4YY -0.00967 62 4ZZ -0.00641 63 4XY 0.00789 64 4XZ 0.00771 65 4YZ 0.00347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209041 0.358012 0.357086 0.357117 0.305459 -0.120959 2 H 0.358012 0.554471 -0.021710 -0.021701 -0.022207 0.006318 3 H 0.357086 -0.021710 0.572886 -0.026816 -0.020226 0.004015 4 H 0.357117 -0.021701 -0.026816 0.572819 -0.020234 0.004013 5 C 0.305459 -0.022207 -0.020226 -0.020234 4.526264 0.346128 6 H -0.120959 0.006318 0.004015 0.004013 0.346128 0.755459 7 O -0.079504 0.005530 0.001550 0.001543 0.586720 -0.058383 7 1 C -0.079504 2 H 0.005530 3 H 0.001550 4 H 0.001543 5 C 0.586720 6 H -0.058383 7 O 7.925560 Mulliken charges: 1 1 C -0.386252 2 H 0.141288 3 H 0.133216 4 H 0.133259 5 C 0.298096 6 H 0.063409 7 O -0.383016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021511 5 C 0.361505 7 O -0.383016 APT charges: 1 1 C -0.108121 2 H 0.013257 3 H 0.019889 4 H 0.019929 5 C 0.750078 6 H -0.099491 7 O -0.595542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055045 5 C 0.650587 7 O -0.595542 Electronic spatial extent (au): = 167.4127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4305 Y= 1.0537 Z= -0.0002 Tot= 2.6491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4695 YY= -17.7922 ZZ= -17.6004 XY= 0.8386 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8488 YY= 0.8285 ZZ= 1.0203 XY= 0.8386 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5303 YYY= -1.2056 ZZZ= -0.0018 XYY= 1.0400 XXY= 0.7187 XXZ= -0.0004 XZZ= 0.8612 YZZ= 0.0167 YYZ= 0.0012 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.4397 YYYY= -41.1085 ZZZZ= -22.1668 XXXY= -1.9806 XXXZ= 0.0003 YYYX= 0.4231 YYYZ= -0.0013 ZZZX= 0.0030 ZZZY= 0.0003 XXYY= -31.0644 XXZZ= -25.4087 YYZZ= -11.2416 XXYZ= 0.0014 YYXZ= -0.0017 ZZXY= -1.2292 N-N= 6.950566882454D+01 E-N=-4.981913890713D+02 KE= 1.524241374949D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150653 29.029274 2 O -10.281839 15.884016 3 O -10.198384 15.881304 4 O -1.046273 2.685180 5 O -0.754003 1.464287 6 O -0.580682 1.515553 7 O -0.476813 1.477976 8 O -0.444424 1.073840 9 O -0.433533 1.946912 10 O -0.398270 1.322493 11 O -0.363985 1.739169 12 O -0.254996 2.192064 13 V -0.022230 1.895245 14 V 0.107244 0.982333 15 V 0.130976 1.129215 16 V 0.152389 1.043181 17 V 0.154279 0.915929 18 V 0.254273 1.524103 19 V 0.279198 1.544770 20 V 0.523203 1.924505 21 V 0.532962 2.123763 22 V 0.580937 1.828816 23 V 0.588639 1.762094 24 V 0.663297 2.634662 25 V 0.694070 2.917338 26 V 0.738395 2.107782 27 V 0.827374 2.452325 28 V 0.834482 2.709108 29 V 0.868564 2.287539 30 V 0.898385 2.363651 31 V 0.910779 2.508022 32 V 0.985773 3.437106 33 V 1.077454 3.082350 34 V 1.247031 2.146006 35 V 1.295417 2.377276 36 V 1.441333 2.697451 37 V 1.462775 2.612382 38 V 1.593816 2.621494 39 V 1.710787 2.771475 40 V 1.767359 3.044460 41 V 1.784472 3.088383 42 V 1.902420 2.942705 43 V 1.978925 3.304341 44 V 2.011655 2.878642 45 V 2.019294 3.376977 46 V 2.056999 3.111484 47 V 2.091550 3.403187 48 V 2.238403 3.250632 49 V 2.281402 3.251453 50 V 2.340296 3.627120 51 V 2.523383 3.567693 52 V 2.574819 3.692594 53 V 2.628419 3.732711 54 V 2.668425 4.040513 55 V 2.816077 4.083612 56 V 2.859179 3.921752 57 V 2.945586 4.486214 58 V 2.973905 4.881560 59 V 3.176677 4.838824 60 V 3.390341 5.043796 61 V 3.400984 5.053895 62 V 3.434397 5.179254 63 V 3.855304 10.376862 64 V 4.171574 9.948987 65 V 4.526094 10.063013 Total kinetic energy from orbitals= 1.524241374949D+02 Exact polarizability: 29.196 -1.765 25.404 0.001 0.000 17.591 Approx polarizability: 42.568 -7.714 35.323 0.001 0.000 23.837 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of ethanal Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.07205 2 C 1 S Val( 2S) 1.14783 -0.29661 3 C 1 S Ryd( 3S) 0.00027 1.21992 4 C 1 S Ryd( 4S) 0.00001 4.30514 5 C 1 px Val( 2p) 1.14072 -0.10871 6 C 1 px Ryd( 3p) 0.00124 0.53662 7 C 1 py Val( 2p) 1.25341 -0.10473 8 C 1 py Ryd( 3p) 0.00139 0.62537 9 C 1 pz Val( 2p) 1.24675 -0.10857 10 C 1 pz Ryd( 3p) 0.00011 0.59808 11 C 1 dxy Ryd( 3d) 0.00049 2.16966 12 C 1 dxz Ryd( 3d) 0.00050 2.31820 13 C 1 dyz Ryd( 3d) 0.00043 2.16613 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.43039 15 C 1 dz2 Ryd( 3d) 0.00052 2.33688 16 H 2 S Val( 1S) 0.74226 0.08262 17 H 2 S Ryd( 2S) 0.00212 0.63208 18 H 2 px Ryd( 2p) 0.00007 2.28702 19 H 2 py Ryd( 2p) 0.00034 3.00487 20 H 2 pz Ryd( 2p) 0.00006 2.29669 21 H 3 S Val( 1S) 0.74306 0.06007 22 H 3 S Ryd( 2S) 0.00090 0.63040 23 H 3 px Ryd( 2p) 0.00018 2.44691 24 H 3 py Ryd( 2p) 0.00009 2.37739 25 H 3 pz Ryd( 2p) 0.00026 2.74976 26 H 4 S Val( 1S) 0.74303 0.06006 27 H 4 S Ryd( 2S) 0.00090 0.63041 28 H 4 px Ryd( 2p) 0.00018 2.44650 29 H 4 py Ryd( 2p) 0.00009 2.37694 30 H 4 pz Ryd( 2p) 0.00026 2.75055 31 C 5 S Cor( 1S) 1.99955 -10.16456 32 C 5 S Val( 2S) 0.94917 -0.23090 33 C 5 S Ryd( 3S) 0.00677 1.09884 34 C 5 S Ryd( 4S) 0.00011 3.77347 35 C 5 px Val( 2p) 0.85060 -0.00893 36 C 5 px Ryd( 3p) 0.01175 0.58799 37 C 5 py Val( 2p) 1.04649 -0.04868 38 C 5 py Ryd( 3p) 0.00480 0.76391 39 C 5 pz Val( 2p) 0.71367 -0.12595 40 C 5 pz Ryd( 3p) 0.00160 0.54064 41 C 5 dxy Ryd( 3d) 0.00134 2.45236 42 C 5 dxz Ryd( 3d) 0.00110 2.13425 43 C 5 dyz Ryd( 3d) 0.00037 1.98996 44 C 5 dx2y2 Ryd( 3d) 0.00289 2.70540 45 C 5 dz2 Ryd( 3d) 0.00029 2.30059 46 H 6 S Val( 1S) 0.85612 0.01638 47 H 6 S Ryd( 2S) 0.00397 0.61910 48 H 6 px Ryd( 2p) 0.00008 2.45741 49 H 6 py Ryd( 2p) 0.00054 2.96145 50 H 6 pz Ryd( 2p) 0.00004 2.19760 51 O 7 S Cor( 1S) 1.99981 -18.88966 52 O 7 S Val( 2S) 1.70565 -0.89981 53 O 7 S Ryd( 3S) 0.00113 1.58563 54 O 7 S Ryd( 4S) 0.00002 3.49745 55 O 7 px Val( 2p) 1.68748 -0.29497 56 O 7 px Ryd( 3p) 0.00138 1.15623 57 O 7 py Val( 2p) 1.78962 -0.27744 58 O 7 py Ryd( 3p) 0.00269 1.12190 59 O 7 pz Val( 2p) 1.31801 -0.24574 60 O 7 pz Ryd( 3p) 0.00022 0.98056 61 O 7 dxy Ryd( 3d) 0.00491 2.29701 62 O 7 dxz Ryd( 3d) 0.00311 1.82592 63 O 7 dyz Ryd( 3d) 0.00140 1.81788 64 O 7 dx2y2 Ryd( 3d) 0.00427 2.03341 65 O 7 dz2 Ryd( 3d) 0.00145 1.98898 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.79378 1.99942 4.78871 0.00566 6.79378 H 2 0.25515 0.00000 0.74226 0.00259 0.74485 H 3 0.25550 0.00000 0.74306 0.00144 0.74450 H 4 0.25553 0.00000 0.74303 0.00144 0.74447 C 5 0.40949 1.99955 3.55993 0.03102 5.59051 H 6 0.13925 0.00000 0.85612 0.00463 0.86075 O 7 -0.52114 1.99981 6.50075 0.02058 8.52114 ======================================================================= * Total * 0.00000 5.99878 17.93386 0.06735 24.00000 Natural Population -------------------------------------------------------- Core 5.99878 ( 99.9797% of 6) Valence 17.93386 ( 99.6326% of 18) Natural Minimal Basis 23.93265 ( 99.7194% of 24) Natural Rydberg Basis 0.06735 ( 0.2806% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.15)2p( 3.64) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) C 5 [core]2S( 0.95)2p( 2.61)3S( 0.01)3p( 0.02)3d( 0.01) H 6 1S( 0.86) O 7 [core]2S( 1.71)2p( 4.80)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.33225 0.66775 3 8 0 1 2 1 0.07 2(2) 1.90 23.33225 0.66775 3 8 0 1 2 1 0.07 3(1) 1.80 23.77851 0.22149 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99878 ( 99.980% of 6) Valence Lewis 17.77973 ( 98.776% of 18) ================== ============================ Total Lewis 23.77851 ( 99.077% of 24) ----------------------------------------------------- Valence non-Lewis 0.18646 ( 0.777% of 24) Rydberg non-Lewis 0.03503 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.22149 ( 0.923% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99040) BD ( 1) C 1 - H 2 ( 62.92%) 0.7932* C 1 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 -0.5051 -0.0023 -0.0001 -0.0054 0.0107 0.8627 -0.0059 -0.0006 0.0000 0.0015 0.0000 0.0000 0.0174 0.0103 ( 37.08%) 0.6089* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0008 -0.0213 0.0000 2. (1.97226) BD ( 1) C 1 - H 3 ( 62.49%) 0.7905* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 -0.4250 -0.0072 0.2839 -0.0102 0.7065 -0.0031 -0.0068 -0.0121 0.0131 0.0013 0.0103 ( 37.51%) 0.6124* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0119 -0.0059 -0.0171 3. (1.97223) BD ( 1) C 1 - H 4 ( 62.50%) 0.7905* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 -0.4245 -0.0072 0.2829 -0.0102 -0.7072 0.0031 -0.0068 0.0121 -0.0131 0.0014 0.0103 ( 37.50%) 0.6124* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0119 -0.0058 0.0171 4. (1.99571) BD ( 1) C 1 - C 5 ( 52.28%) 0.7230* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 0.7987 0.0100 0.3071 0.0069 0.0000 0.0000 0.0146 0.0000 0.0000 0.0144 -0.0101 ( 47.72%) 0.6908* C 5 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6089 0.0025 0.0001 -0.7223 -0.0058 -0.3271 0.0010 0.0000 0.0000 0.0150 0.0000 0.0000 0.0156 -0.0075 5. (1.98984) BD ( 1) C 5 - H 6 ( 58.87%) 0.7673* C 5 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) -0.0001 0.5615 0.0325 0.0016 0.1017 0.0146 0.8198 -0.0198 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0239 -0.0091 ( 41.13%) 0.6413* H 6 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0139 -0.0030 -0.0235 0.0000 6. (1.99828) BD ( 1) C 5 - O 7 ( 33.78%) 0.5812* C 5 s( 31.44%)p 2.18( 68.43%)d 0.00( 0.13%) 0.0000 0.5573 -0.0619 -0.0038 0.6794 0.0705 -0.4653 -0.0352 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0128 -0.0135 ( 66.22%) 0.8137* O 7 s( 42.06%)p 1.37( 57.54%)d 0.01( 0.40%) 0.0000 0.6482 -0.0225 -0.0005 -0.6251 0.0094 0.4294 -0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 0.0218 -0.0286 7. (1.99179) BD ( 2) C 5 - O 7 ( 34.39%) 0.5865* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 0.0330 -0.0232 0.0000 0.0000 ( 65.61%) 0.8100* O 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0106 0.0000 -0.0486 0.0323 0.0000 0.0000 8. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99981) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98299) LP ( 1) O 7 s( 57.94%)p 0.73( 42.01%)d 0.00( 0.05%) -0.0004 0.7611 0.0127 0.0002 0.5369 0.0005 -0.3631 -0.0006 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0072 0.0133 12. (1.88623) LP ( 2) O 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0036 0.0036 -0.0004 -0.5631 -0.0073 -0.8250 -0.0105 0.0000 0.0000 0.0180 0.0000 0.0000 0.0433 -0.0004 13. (0.00173) RY*( 1) C 1 s( 1.34%)p67.71( 90.69%)d 5.95( 7.97%) 0.0000 -0.0020 0.1157 -0.0032 -0.0009 -0.6347 0.0164 0.7098 0.0000 0.0002 0.1664 0.0000 -0.0001 -0.2270 -0.0232 14. (0.00051) RY*( 2) C 1 s( 23.41%)p 3.13( 73.38%)d 0.14( 3.21%) 0.0000 -0.0056 0.4826 -0.0347 0.0188 -0.5790 0.0002 -0.6310 0.0000 -0.0005 0.1777 -0.0001 0.0000 0.0225 0.0003 15. (0.00025) RY*( 3) C 1 s( 0.00%)p 1.00( 34.65%)d 1.89( 65.35%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0004 0.0000 0.0004 -0.0163 -0.5884 0.0002 -0.8083 -0.0076 0.0000 -0.0003 16. (0.00010) RY*( 4) C 1 s( 27.38%)p 0.84( 22.98%)d 1.81( 49.64%) 17. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 65.37%)d 0.53( 34.63%) 18. (0.00001) RY*( 6) C 1 s( 48.92%)p 0.13( 6.60%)d 0.91( 44.48%) 19. (0.00001) RY*( 7) C 1 s( 98.77%)p 0.01( 0.69%)d 0.01( 0.54%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 21. (0.00000) RY*( 9) C 1 s( 0.04%)p99.99( 5.51%)d99.99( 94.46%) 22. (0.00001) RY*(10) C 1 s( 0.14%)p 2.03( 0.28%)d99.99( 99.58%) 23. (0.00213) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) -0.0026 0.9990 0.0446 -0.0019 0.0001 24. (0.00007) RY*( 2) H 2 s( 0.20%)p99.99( 99.80%) 25. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 27. (0.00092) RY*( 1) H 3 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 0.1298 0.0546 0.0472 28. (0.00010) RY*( 2) H 3 s( 1.27%)p77.79( 98.73%) 29. (0.00007) RY*( 3) H 3 s( 0.92%)p99.99( 99.08%) 30. (0.00000) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 31. (0.00092) RY*( 1) H 4 s( 97.79%)p 0.02( 2.21%) -0.0011 0.9889 0.1300 0.0547 -0.0471 32. (0.00010) RY*( 2) H 4 s( 1.27%)p77.66( 98.73%) 33. (0.00007) RY*( 3) H 4 s( 0.92%)p99.99( 99.08%) 34. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 35. (0.01278) RY*( 1) C 5 s( 17.75%)p 4.59( 81.53%)d 0.04( 0.72%) 0.0000 0.0536 0.4142 -0.0559 0.0712 -0.7875 -0.0352 0.4345 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0824 -0.0168 36. (0.00399) RY*( 2) C 5 s( 23.03%)p 0.41( 9.53%)d 2.93( 67.43%) 0.0000 0.0005 0.4786 0.0353 -0.0034 0.2621 -0.0418 0.1576 0.0000 -0.0001 -0.2944 0.0000 0.0000 -0.7663 -0.0207 37. (0.00146) RY*( 3) C 5 s( 0.00%)p 1.00( 58.28%)d 0.72( 41.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0536 0.7615 0.0001 -0.6427 0.0644 -0.0001 -0.0001 38. (0.00134) RY*( 4) C 5 s( 9.43%)p 7.44( 70.22%)d 2.16( 20.35%) 0.0000 -0.0027 0.3023 0.0540 0.0190 -0.3007 -0.0337 -0.7812 0.0000 -0.0002 0.3926 0.0003 -0.0002 -0.2207 -0.0247 39. (0.00010) RY*( 5) C 5 s( 37.78%)p 0.58( 21.82%)d 1.07( 40.40%) 40. (0.00009) RY*( 6) C 5 s( 61.68%)p 0.09( 5.55%)d 0.53( 32.77%) 41. (0.00002) RY*( 7) C 5 s( 20.06%)p 0.45( 9.06%)d 3.53( 70.88%) 42. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 43. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 41.59%)d 1.40( 58.41%) 44. (0.00000) RY*(10) C 5 s( 30.12%)p 0.09( 2.68%)d 2.23( 67.20%) 45. (0.00415) RY*( 1) H 6 s( 99.54%)p 0.00( 0.46%) -0.0127 0.9976 0.0525 0.0434 0.0000 46. (0.00006) RY*( 2) H 6 s( 0.36%)p99.99( 99.64%) 47. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 48. (0.00002) RY*( 4) H 6 s( 0.17%)p99.99( 99.83%) 49. (0.00343) RY*( 1) O 7 s( 0.29%)p99.99( 99.54%)d 0.61( 0.18%) 0.0000 -0.0002 0.0474 -0.0252 0.0065 -0.5579 0.0130 -0.8270 0.0000 0.0000 0.0381 0.0000 0.0000 0.0171 0.0019 50. (0.00034) RY*( 2) O 7 s( 29.76%)p 1.45( 43.27%)d 0.91( 26.97%) 0.0000 0.0208 0.5365 -0.0966 -0.0403 -0.5178 0.0325 0.4024 0.0000 -0.0002 0.4687 0.0000 0.0000 -0.1368 0.1769 51. (0.00010) RY*( 3) O 7 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 52. (0.00005) RY*( 4) O 7 s( 48.77%)p 0.02( 0.82%)d 1.03( 50.41%) 53. (0.00001) RY*( 5) O 7 s( 29.25%)p 1.90( 55.48%)d 0.52( 15.27%) 54. (0.00001) RY*( 6) O 7 s( 74.11%)p 0.00( 0.28%)d 0.35( 25.61%) 55. (0.00000) RY*( 7) O 7 s( 0.00%)p 1.00( 1.25%)d78.86( 98.75%) 56. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 2.19%)d44.56( 97.81%) 57. (0.00000) RY*( 9) O 7 s( 12.00%)p 0.10( 1.20%)d 7.23( 86.80%) 58. (0.00000) RY*(10) O 7 s( 5.82%)p 0.01( 0.08%)d16.17( 94.10%) 59. (0.00734) BD*( 1) C 1 - H 2 ( 37.08%) 0.6089* C 1 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 0.5051 0.0023 0.0001 0.0054 -0.0107 -0.8627 0.0059 0.0006 0.0000 -0.0015 0.0000 0.0000 -0.0174 -0.0103 ( 62.92%) -0.7932* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0008 0.0213 0.0000 60. (0.00594) BD*( 1) C 1 - H 3 ( 37.51%) 0.6124* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 0.4250 0.0072 -0.2839 0.0102 -0.7065 0.0031 0.0068 0.0121 -0.0131 -0.0013 -0.0103 ( 62.49%) -0.7905* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0119 0.0059 0.0171 61. (0.00594) BD*( 1) C 1 - H 4 ( 37.50%) 0.6124* C 1 s( 23.90%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 0.4245 0.0072 -0.2829 0.0102 0.7072 -0.0031 0.0068 -0.0121 0.0131 -0.0014 -0.0103 ( 62.50%) -0.7905* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0119 0.0058 -0.0171 62. (0.04965) BD*( 1) C 1 - C 5 ( 47.72%) 0.6908* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) -0.0002 -0.5167 0.0102 0.0001 -0.7987 -0.0100 -0.3071 -0.0069 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0144 0.0101 ( 52.28%) -0.7230* C 5 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) -0.0001 -0.6089 -0.0025 -0.0001 0.7223 0.0058 0.3271 -0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0156 0.0075 63. (0.06464) BD*( 1) C 5 - H 6 ( 41.13%) 0.6413* C 5 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) 0.0001 -0.5615 -0.0325 -0.0016 -0.1017 -0.0146 -0.8198 0.0198 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0239 0.0091 ( 58.87%) -0.7673* H 6 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0139 0.0030 0.0235 0.0000 64. (0.00683) BD*( 1) C 5 - O 7 ( 66.22%) 0.8137* C 5 s( 31.44%)p 2.18( 68.43%)d 0.00( 0.13%) 0.0000 0.5573 -0.0619 -0.0038 0.6794 0.0705 -0.4653 -0.0352 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0128 -0.0135 ( 33.78%) -0.5812* O 7 s( 42.06%)p 1.37( 57.54%)d 0.01( 0.40%) 0.0000 0.6482 -0.0225 -0.0005 -0.6251 0.0094 0.4294 -0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 0.0218 -0.0286 65. (0.04613) BD*( 2) C 5 - O 7 ( 65.61%) 0.8100* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 0.0330 -0.0232 0.0000 0.0000 ( 34.39%) -0.5865* O 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0106 0.0000 -0.0486 0.0323 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 270.9 90.0 269.6 1.2 -- -- -- 2. BD ( 1) C 1 - H 3 36.7 145.8 36.0 147.7 1.3 -- -- -- 3. BD ( 1) C 1 - H 4 143.4 145.8 144.0 147.7 1.3 -- -- -- 4. BD ( 1) C 1 - C 5 90.0 21.4 -- -- -- 90.0 204.1 2.8 5. BD ( 1) C 5 - H 6 90.0 86.6 90.0 81.7 4.9 -- -- -- 7. BD ( 2) C 5 - O 7 90.0 326.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 7 -- -- 90.0 325.9 -- -- -- -- 12. LP ( 2) O 7 -- -- 90.0 235.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 35. RY*( 1) C 5 0.62 1.18 0.024 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 5 - H 6 2.79 0.92 0.046 1. BD ( 1) C 1 - H 2 / 64. BD*( 1) C 5 - O 7 0.75 1.13 0.026 2. BD ( 1) C 1 - H 3 / 37. RY*( 3) C 5 0.60 1.72 0.029 2. BD ( 1) C 1 - H 3 / 64. BD*( 1) C 5 - O 7 1.69 1.13 0.039 2. BD ( 1) C 1 - H 3 / 65. BD*( 2) C 5 - O 7 4.87 0.53 0.045 3. BD ( 1) C 1 - H 4 / 37. RY*( 3) C 5 0.60 1.72 0.029 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 5 - O 7 1.69 1.13 0.039 3. BD ( 1) C 1 - H 4 / 65. BD*( 2) C 5 - O 7 4.88 0.53 0.045 4. BD ( 1) C 1 - C 5 / 49. RY*( 1) O 7 1.38 1.78 0.044 5. BD ( 1) C 5 - H 6 / 13. RY*( 1) C 1 0.91 1.31 0.031 5. BD ( 1) C 5 - H 6 / 49. RY*( 1) O 7 1.69 1.68 0.048 5. BD ( 1) C 5 - H 6 / 59. BD*( 1) C 1 - H 2 2.34 1.00 0.043 6. BD ( 1) C 5 - O 7 / 35. RY*( 1) C 5 1.30 1.74 0.043 7. BD ( 2) C 5 - O 7 / 60. BD*( 1) C 1 - H 3 1.53 0.81 0.031 7. BD ( 2) C 5 - O 7 / 61. BD*( 1) C 1 - H 4 1.53 0.81 0.032 9. CR ( 1) C 5 / 14. RY*( 2) C 1 1.06 10.95 0.096 9. CR ( 1) C 5 / 50. RY*( 2) O 7 0.54 11.69 0.071 10. CR ( 1) O 7 / 35. RY*( 1) C 5 5.33 19.55 0.289 11. LP ( 1) O 7 / 35. RY*( 1) C 5 12.73 1.36 0.117 11. LP ( 1) O 7 / 62. BD*( 1) C 1 - C 5 1.46 1.09 0.036 11. LP ( 1) O 7 / 63. BD*( 1) C 5 - H 6 1.11 1.10 0.032 12. LP ( 2) O 7 / 36. RY*( 2) C 5 2.06 2.39 0.064 12. LP ( 2) O 7 / 45. RY*( 1) H 6 0.55 0.88 0.020 12. LP ( 2) O 7 / 62. BD*( 1) C 1 - C 5 19.83 0.66 0.104 12. LP ( 2) O 7 / 63. BD*( 1) C 5 - H 6 22.12 0.67 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.99040 -0.51622 63(v),64(v),35(v) 2. BD ( 1) C 1 - H 3 1.97226 -0.51811 65(v),64(v),37(v) 3. BD ( 1) C 1 - H 4 1.97223 -0.51810 65(v),64(v),37(v) 4. BD ( 1) C 1 - C 5 1.99571 -0.65105 49(v) 5. BD ( 1) C 5 - H 6 1.98984 -0.54345 59(v),49(v),13(v) 6. BD ( 1) C 5 - O 7 1.99828 -1.07915 35(g) 7. BD ( 2) C 5 - O 7 1.99179 -0.38194 61(v),60(v) 8. CR ( 1) C 1 1.99942 -10.07203 9. CR ( 1) C 5 1.99956 -10.16461 14(v),50(v) 10. CR ( 1) O 7 1.99981 -18.89079 35(v) 11. LP ( 1) O 7 1.98299 -0.69361 35(v),62(v),63(v) 12. LP ( 2) O 7 1.88623 -0.26477 63(v),62(v),36(v),45(r) 13. RY*( 1) C 1 0.00173 0.76643 14. RY*( 2) C 1 0.00051 0.78268 15. RY*( 3) C 1 0.00025 1.73087 16. RY*( 4) C 1 0.00010 1.52422 17. RY*( 5) C 1 0.00000 1.17918 18. RY*( 6) C 1 0.00001 1.60577 19. RY*( 7) C 1 0.00001 4.27213 20. RY*( 8) C 1 0.00000 2.16725 21. RY*( 9) C 1 0.00000 2.32225 22. RY*( 10) C 1 0.00001 2.33719 23. RY*( 1) H 2 0.00213 0.63339 24. RY*( 2) H 2 0.00007 2.28628 25. RY*( 3) H 2 0.00006 2.29669 26. RY*( 4) H 2 0.00000 2.99837 27. RY*( 1) H 3 0.00092 0.66863 28. RY*( 2) H 3 0.00010 2.29425 29. RY*( 3) H 3 0.00007 2.26682 30. RY*( 4) H 3 0.00000 2.96999 31. RY*( 1) H 4 0.00092 0.66875 32. RY*( 2) H 4 0.00010 2.29418 33. RY*( 3) H 4 0.00007 2.26679 34. RY*( 4) H 4 0.00000 2.96992 35. RY*( 1) C 5 0.01278 0.66403 36. RY*( 2) C 5 0.00399 2.12151 37. RY*( 3) C 5 0.00146 1.19851 38. RY*( 4) C 5 0.00134 1.13201 39. RY*( 5) C 5 0.00010 2.40956 40. RY*( 6) C 5 0.00009 1.92983 41. RY*( 7) C 5 0.00002 2.83279 42. RY*( 8) C 5 0.00000 1.96831 43. RY*( 9) C 5 0.00000 1.49877 44. RY*( 10) C 5 0.00000 2.54595 45. RY*( 1) H 6 0.00415 0.61132 46. RY*( 2) H 6 0.00006 2.46334 47. RY*( 3) H 6 0.00004 2.19760 48. RY*( 4) H 6 0.00002 2.95173 49. RY*( 1) O 7 0.00343 1.13316 50. RY*( 2) O 7 0.00034 1.52280 51. RY*( 3) O 7 0.00010 1.00682 52. RY*( 4) O 7 0.00005 2.41967 53. RY*( 5) O 7 0.00001 1.30998 54. RY*( 6) O 7 0.00001 3.13233 55. RY*( 7) O 7 0.00000 1.82902 56. RY*( 8) O 7 0.00000 1.78940 57. RY*( 9) O 7 0.00000 2.16966 58. RY*( 10) O 7 0.00000 1.98962 59. BD*( 1) C 1 - H 2 0.00734 0.45361 60. BD*( 1) C 1 - H 3 0.00594 0.42963 61. BD*( 1) C 1 - H 4 0.00594 0.42960 62. BD*( 1) C 1 - C 5 0.04965 0.39154 63. BD*( 1) C 5 - H 6 0.06464 0.40636 64. BD*( 1) C 5 - O 7 0.00683 0.61038 65. BD*( 2) C 5 - O 7 0.04613 0.00864 ------------------------------- Total Lewis 23.77851 ( 99.0771%) Valence non-Lewis 0.18646 ( 0.7769%) Rydberg non-Lewis 0.03503 ( 0.1460%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 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 --- -6.7137 -0.0011 0.0006 0.0007 3.1494 3.5877 Low frequencies --- 155.7081 505.1592 775.6225 Diagonal vibrational polarizability: 2.8629467 1.6404948 0.4992276 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 -- 155.7081 505.1592 775.6225 Red. masses -- 1.2394 2.5205 1.1230 Frc consts -- 0.0177 0.3790 0.3981 IR Inten -- 0.2754 12.9822 0.7019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.16 -0.02 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.43 0.76 -0.02 0.00 0.00 0.00 0.27 3 1 -0.28 0.39 -0.34 -0.01 -0.33 0.02 0.46 0.20 0.14 4 1 0.28 -0.39 -0.34 -0.01 -0.33 -0.02 -0.46 -0.20 0.14 5 6 0.00 0.00 0.11 0.02 0.21 0.00 0.00 0.00 -0.06 6 1 0.00 0.00 0.32 0.23 0.18 0.00 0.00 0.00 0.62 7 8 0.00 0.00 -0.08 -0.20 -0.10 0.00 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 889.2091 1129.4027 1138.6437 Red. masses -- 2.1496 2.0900 1.7680 Frc consts -- 1.0014 1.5707 1.3506 IR Inten -- 8.2415 24.9257 1.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.02 0.00 0.02 0.19 0.00 0.00 0.00 0.14 2 1 -0.24 -0.01 0.00 0.82 0.20 0.00 0.00 0.00 -0.29 3 1 0.44 0.38 -0.05 -0.05 -0.23 0.12 -0.41 -0.06 -0.10 4 1 0.44 0.38 0.05 -0.05 -0.23 -0.12 0.41 0.06 -0.10 5 6 -0.13 -0.08 0.00 -0.14 -0.20 0.00 0.00 0.00 -0.22 6 1 -0.40 -0.06 0.00 -0.11 -0.21 0.00 0.00 0.00 0.70 7 8 -0.11 0.03 0.00 0.05 0.03 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 1387.4248 1437.9867 1473.3493 Red. masses -- 1.2629 1.2043 1.0560 Frc consts -- 1.4323 1.4672 1.3506 IR Inten -- 19.4378 11.7389 16.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.00 -0.05 0.02 0.00 -0.01 -0.05 0.00 2 1 -0.45 0.05 0.00 0.10 0.02 0.00 0.45 -0.03 0.00 3 1 -0.48 -0.26 -0.23 0.11 -0.05 0.13 -0.28 0.42 -0.36 4 1 -0.48 -0.26 0.23 0.11 -0.05 -0.13 -0.28 0.43 0.35 5 6 -0.01 -0.01 0.00 0.06 0.06 0.00 -0.01 0.01 0.00 6 1 -0.25 0.00 0.00 -0.94 0.15 0.00 -0.13 0.01 0.00 7 8 0.01 -0.01 0.00 0.03 -0.07 0.00 0.03 -0.02 0.00 10 11 12 A A A Frequencies -- 1484.7956 1840.2843 2885.3931 Red. masses -- 1.0474 9.1466 1.0835 Frc consts -- 1.3605 18.2507 5.3150 IR Inten -- 9.0499 156.0023 133.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.72 0.25 0.00 0.00 0.00 0.01 0.00 3 1 -0.16 -0.45 0.06 -0.17 0.02 -0.08 -0.01 0.02 0.03 4 1 0.16 0.45 0.05 -0.16 0.02 0.08 -0.01 0.02 -0.03 5 6 0.00 0.00 -0.03 0.59 -0.34 0.00 0.01 0.08 0.00 6 1 0.00 0.00 0.08 -0.39 -0.22 0.00 -0.08 -0.99 0.00 7 8 0.00 0.00 0.00 -0.38 0.25 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 3038.4465 3098.7468 3162.5907 Red. masses -- 1.0374 1.0991 1.1028 Frc consts -- 5.6427 6.2178 6.4990 IR Inten -- 2.2286 8.6484 9.6517 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.09 0.02 -0.09 0.00 2 1 0.01 -0.41 0.00 0.00 0.00 0.02 -0.01 0.92 0.00 3 1 -0.31 0.21 0.52 0.36 -0.24 -0.56 -0.13 0.08 0.23 4 1 -0.31 0.21 -0.52 -0.36 0.24 -0.56 -0.13 0.08 -0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.73524 178.88223 199.47726 X 0.99967 0.02562 0.00000 Y -0.02562 0.99967 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72926 0.48419 0.43420 Rotational constants (GHZ): 56.86867 10.08899 9.04735 Zero-point vibrational energy 145960.9 (Joules/Mol) 34.88550 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.03 726.81 1115.95 1279.37 1624.96 (Kelvin) 1638.25 1996.19 2068.94 2119.82 2136.29 2647.76 4151.43 4371.64 4458.40 4550.26 Zero-point correction= 0.055594 (Hartree/Particle) Thermal correction to Energy= 0.059492 Thermal correction to Enthalpy= 0.060436 Thermal correction to Gibbs Free Energy= 0.030636 Sum of electronic and zero-point Energies= -153.780135 Sum of electronic and thermal Energies= -153.776237 Sum of electronic and thermal Enthalpies= -153.775293 Sum of electronic and thermal Free Energies= -153.805092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.332 11.195 62.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.654 Vibrational 35.554 5.233 3.792 Vibration 1 0.620 1.896 2.601 Vibration 2 0.860 1.239 0.645 Q Log10(Q) Ln(Q) Total Bot 0.809545D-14 -14.091759 -32.447475 Total V=0 0.301620D+12 11.479460 26.432434 Vib (Bot) 0.585290D-25 -25.232629 -58.100276 Vib (Bot) 1 0.130005D+01 0.113962 0.262406 Vib (Bot) 2 0.323856D+00 -0.489647 -1.127455 Vib (V=0) 0.218067D+01 0.338590 0.779633 Vib (V=0) 1 0.189289D+01 0.277125 0.638105 Vib (V=0) 2 0.109572D+01 0.039700 0.091412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.120461D+05 4.080848 9.396499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011313 0.000013641 0.000005640 2 1 -0.000000419 -0.000004241 -0.000001290 3 1 0.000006231 -0.000004765 0.000001746 4 1 0.000004480 -0.000005811 -0.000002095 5 6 0.000008517 -0.000002928 -0.000001965 6 1 -0.000003698 0.000003523 -0.000007380 7 8 -0.000003799 0.000000582 0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013641 RMS 0.000005763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008567 RMS 0.000004578 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 --- 0.00128 0.04471 0.05446 0.05630 0.11020 Eigenvalues --- 0.12253 0.13150 0.15949 0.22503 0.28701 Eigenvalues --- 0.29860 0.33478 0.34071 0.35168 0.88912 Angle between quadratic step and forces= 76.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037257 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00002 0.00002 2.06216 R2 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 R3 2.07293 0.00000 0.00000 -0.00002 -0.00002 2.07291 R4 2.84825 0.00000 0.00000 0.00002 0.00002 2.84827 R5 2.10582 0.00001 0.00000 0.00002 0.00002 2.10584 R6 2.28789 -0.00001 0.00000 -0.00001 -0.00001 2.28789 A1 1.92101 0.00000 0.00000 -0.00009 -0.00009 1.92092 A2 1.92095 0.00000 0.00000 -0.00003 -0.00003 1.92092 A3 1.92859 0.00000 0.00000 -0.00009 -0.00009 1.92851 A4 1.86108 0.00000 0.00000 0.00009 0.00009 1.86116 A5 1.91556 0.00001 0.00000 0.00004 0.00004 1.91560 A6 1.91552 0.00000 0.00000 0.00008 0.00008 1.91560 A7 2.00312 0.00001 0.00000 0.00007 0.00007 2.00319 A8 2.17541 -0.00001 0.00000 -0.00005 -0.00005 2.17536 A9 2.10466 0.00000 0.00000 -0.00003 -0.00003 2.10463 D1 -3.14082 0.00000 0.00000 -0.00077 -0.00077 -3.14159 D2 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D3 -1.01912 -0.00001 0.00000 -0.00091 -0.00091 -1.02003 D4 2.12246 0.00000 0.00000 -0.00089 -0.00089 2.12157 D5 1.02076 0.00000 0.00000 -0.00073 -0.00073 1.02003 D6 -2.12085 0.00001 0.00000 -0.00072 -0.00072 -2.12157 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-4.915085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5072 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1144 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0623 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6318 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7537 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7512 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.7702 -DE/DX = 0.0 ! ! A8 A(1,5,7) 124.6418 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.588 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.9558 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 0.0433 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -58.3911 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 121.608 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 58.4853 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -121.5156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|C2H4O1|JD2615|25 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Optimisation of ethanal||0,1|C,-3.8365657568,-1.1928686 422,2.2437651205|H,-3.2184289369,-2.0921105336,2.2525349952|H,-3.57695 1389,-0.5494171237,3.0933732457|H,-4.8932403908,-1.4614038687,2.364663 6231|C,-3.6478641352,-0.4351783579,0.9545656577|H,-4.2480943106,0.4999 313196,0.8704410639|O,-2.9132636906,-0.7786947334,0.055590774||Version =EM64W-G09RevD.01|State=1-A|HF=-153.8357283|RMSD=1.398e-009|RMSF=5.763 e-006|ZeroPoint=0.0555936|Thermal=0.0594916|Dipole=-0.5707492,0.136589 8,0.8612865|DipoleDeriv=0.0349755,0.0019572,0.0748944,-0.0170672,-0.05 53542,0.1973005,0.0985075,0.1628985,-0.303983,0.0245191,0.0779049,-0.0 064351,0.0597435,-0.0346491,0.0292112,0.0163512,-0.0036122,0.0499018,0 .0891145,-0.0121856,-0.0468862,-0.0392562,-0.0120797,-0.0623902,-0.020 0508,-0.0493325,-0.0173685,-0.0760268,-0.0336315,0.0047405,-0.0192984, 0.0662524,0.0477968,-0.0061072,0.0118009,0.0695622,0.5272842,-0.305625 3,-0.310604,-0.2558442,0.7102289,-0.2453006,-0.3727664,-0.155425,1.012 7216,-0.057132,0.1532736,-0.010774,0.1410517,-0.2166636,0.0696063,0.00 45312,0.0474476,-0.0246776,-0.5427347,0.1183067,0.2950645,0.1306708,-0 .4577348,-0.036224,0.2795345,-0.0137773,-0.7861565|Polar=22.1993339,-3 .0424134,22.8553503,-4.52935,-1.0826529,27.1363071|PG=C01 [X(C2H4O1)]| NImag=0||0.55289202,-0.04553209,0.55874144,-0.00323837,0.03333527,0.48 383189,-0.13909543,0.12999651,-0.00102950,0.14428443,0.12852856,-0.235 78602,0.00082932,-0.14149788,0.25247724,0.00080629,-0.00182034,-0.0488 0227,0.00060041,-0.00206005,0.04807995,-0.05550920,-0.03362390,-0.0512 6887,0.00526242,0.00937215,0.01585192,0.06002682,-0.03326011,-0.138777 54,-0.11701336,-0.00868963,-0.01275983,-0.01931889,0.04087351,0.145702 07,-0.05385695,-0.12152385,-0.20368574,0.00103602,0.00188335,0.0017635 5,0.05399940,0.13141298,0.22016291,-0.29114561,-0.06035473,0.02548901, -0.01399450,-0.00587286,0.00122361,-0.00776343,-0.00156441,0.00097057, 0.31497523,-0.06229232,-0.06426902,0.01049450,0.02549548,0.00960180,-0 .00314457,-0.01830564,-0.00541090,0.00242551,0.06902630,0.06230953,0.0 3004473,0.01218909,-0.04251592,-0.00061134,-0.00031316,-0.00134447,-0. 02586348,-0.00689842,0.00374363,-0.03039235,-0.00926828,0.04856900,-0. 08751947,0.00415702,-0.00356310,0.00210053,0.01188272,-0.02071087,-0.0 0089497,0.00649606,-0.00518549,-0.00334907,-0.01709004,0.03301621,0.53 427303,0.00396720,-0.13841285,0.05765167,-0.00446708,-0.01682741,0.027 69946,0.00365973,0.01413838,-0.02228955,0.00127325,-0.00267629,0.00380 421,-0.22609439,0.50720451,-0.00332029,0.05727107,-0.15230643,-0.00024 635,-0.00183179,0.00162049,0.00657085,0.01249652,-0.02129545,0.0018233 0,-0.00290942,-0.00203004,-0.30411630,0.03684319,0.71374519,0.01257372 ,0.00262814,0.00494523,0.00155110,-0.00006813,0.00175384,-0.00025751,- 0.00077432,0.00132631,0.00043460,0.00223091,-0.00316430,-0.10833821,0. 08368496,-0.02154567,0.10701384,0.01465202,-0.00697103,0.00363995,0.00 011634,-0.00021495,0.00315091,0.00008502,-0.00090726,0.00254885,-0.000 45213,0.00046566,-0.00111900,0.08058791,-0.20771973,0.03606698,-0.1197 1499,0.21729506,-0.01009589,0.02538268,0.00361318,0.00152022,0.0034884 1,-0.00463487,-0.00034576,-0.00201989,0.00188429,0.00078776,0.00016162 ,-0.00018628,-0.01766786,0.03045583,-0.06850991,-0.00362144,-0.0275096 5,0.06318372,0.00780398,0.00272904,0.02866559,-0.00010855,-0.00234457, 0.00047480,-0.00086413,-0.00308110,0.00171014,0.00084278,0.00093532,-0 .00302948,-0.33627185,0.13797632,0.32083446,-0.01297754,0.02472583,0.0 2942296,0.34157531,-0.00606327,0.02547502,0.01106266,-0.00095374,0.003 50917,-0.00450652,-0.00206087,-0.00198492,0.00554270,-0.00205543,-0.00 002077,0.00160555,0.14006072,-0.15570659,-0.13793655,0.03201343,-0.001 94775,-0.02995900,-0.16094084,0.13067585,0.03966047,-0.00483392,-0.040 13472,-0.00126946,-0.00199608,0.00331762,0.00105593,0.00134105,-0.0025 7318,0.00009809,0.00224065,-0.00623592,0.31822741,-0.13416482,-0.47122 384,0.02030604,-0.01677804,0.00464987,-0.37807847,0.15419116,0.5122001 7||0.00001131,-0.00001364,-0.00000564,0.00000042,0.00000424,0.00000129 ,-0.00000623,0.00000477,-0.00000175,-0.00000448,0.00000581,0.00000209, -0.00000852,0.00000293,0.00000196,0.00000370,-0.00000352,0.00000738,0. 00000380,-0.00000058,-0.00000534|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 16:43:32 2016.