Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4392. 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 17-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\pah111\3rdyearcomplab\Se2P2_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------- Se2P2 population analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.26832 1.50457 0.00002 P 0.16918 -0.57388 0.00002 Se -0.03532 1.65523 -0.00002 Se -2.06468 -0.72445 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.268315 1.504571 0.000016 2 15 0 0.169183 -0.573879 0.000016 3 34 0 -0.035322 1.655229 -0.000016 4 34 0 -2.064680 -0.724450 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 3.203335 0.000000 3 Se 2.238070 2.238470 0.000000 4 Se 2.238303 2.238932 3.127486 0.000000 Symmetry turned off by external request. Stoichiometry P2Se2 Framework group C1[X(P2Se2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1801563 1.2930638 0.9192807 Standard basis: 6-31G(d,p) (6D, 7F) 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 715.0309771059 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 off. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 98 RedAO= T EigKep= 6.23D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 ExpMin= 9.98D-02 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12841530. 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. DSYEVD-2 returned Info= 148 IAlg= 4 N= 98 NDim= 98 NE2= 2618451 trying DSYEV. SCF Done: E(RB3LYP) = -5481.51300679 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.89162-453.89154 -77.12489 -77.12489 -57.49464 Alpha occ. eigenvalues -- -57.49404 -52.17472 -52.17451 -52.17407 -52.17383 Alpha occ. eigenvalues -- -52.17301 -52.17296 -7.75011 -7.74998 -6.59366 Alpha occ. eigenvalues -- -6.59365 -5.79269 -5.79266 -5.78984 -5.78981 Alpha occ. eigenvalues -- -5.78640 -5.78637 -4.75677 -4.75677 -4.75418 Alpha occ. eigenvalues -- -4.75415 -4.75117 -4.75115 -2.14885 -2.14878 Alpha occ. eigenvalues -- -2.14869 -2.14862 -2.14540 -2.14537 -2.14312 Alpha occ. eigenvalues -- -2.14308 -2.14286 -2.14278 -0.79815 -0.70228 Alpha occ. eigenvalues -- -0.61199 -0.49813 -0.40502 -0.36418 -0.34809 Alpha occ. eigenvalues -- -0.30089 -0.27877 -0.26735 -0.21944 Alpha virt. eigenvalues -- -0.10915 -0.08373 -0.07727 0.00928 0.02897 Alpha virt. eigenvalues -- 0.17816 0.18894 0.22917 0.25733 0.26252 Alpha virt. eigenvalues -- 0.26857 0.30654 0.32077 0.32087 0.32418 Alpha virt. eigenvalues -- 0.33593 0.35029 0.37678 0.38473 0.39791 Alpha virt. eigenvalues -- 0.41797 0.43833 0.44624 0.45494 0.47649 Alpha virt. eigenvalues -- 0.48772 0.50911 0.61285 0.61559 0.65072 Alpha virt. eigenvalues -- 0.75028 0.75739 0.76983 0.77457 0.77606 Alpha virt. eigenvalues -- 0.84475 0.86981 1.00289 1.00885 1.02501 Alpha virt. eigenvalues -- 1.13685 1.53379 1.53740 3.37534 3.38824 Alpha virt. eigenvalues -- 8.00543 8.02101 72.27760 72.89314 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -453.89162-453.89154 -77.12489 -77.12489 -57.49464 1 1 P 1S 0.00000 -0.00002 -0.45815 0.88466 0.00000 2 2S -0.00001 -0.00007 -0.00650 0.01257 -0.00001 3 2PX 0.00004 0.00001 -0.00004 0.00008 0.00031 4 2PY 0.00004 -0.00002 0.00003 -0.00007 0.00036 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00009 -0.00064 0.01248 -0.02371 -0.00011 7 3PX -0.00032 -0.00014 0.00008 -0.00019 -0.00244 8 3PY -0.00033 0.00020 -0.00006 0.00017 -0.00279 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00074 0.00508 -0.00226 0.00381 0.00088 11 4PX 0.00117 0.00170 -0.00028 0.00028 0.00769 12 4PY 0.00083 -0.00172 0.00024 -0.00024 0.00838 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00026 -0.00023 -0.00432 0.00821 -0.00193 15 5YY 0.00019 -0.00031 -0.00431 0.00821 0.00183 16 5ZZ -0.00003 -0.00018 -0.00430 0.00828 -0.00003 17 5XY -0.00005 -0.00006 0.00003 0.00002 -0.00036 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 -0.00002 0.88466 0.45816 0.00000 21 2S -0.00001 -0.00007 0.01257 0.00652 -0.00001 22 2PX 0.00004 -0.00002 -0.00008 -0.00005 0.00031 23 2PY 0.00005 0.00001 0.00007 0.00004 0.00037 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00009 -0.00064 -0.02387 -0.01216 -0.00011 26 3PX -0.00027 0.00022 0.00017 0.00011 -0.00237 27 3PY -0.00037 -0.00010 -0.00015 -0.00010 -0.00284 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00074 0.00508 0.00404 0.00181 0.00088 30 4PX 0.00063 -0.00196 -0.00039 -0.00007 0.00705 31 4PY 0.00128 0.00141 0.00034 0.00006 0.00891 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00019 -0.00029 0.00827 0.00421 0.00184 34 5YY -0.00027 -0.00024 0.00826 0.00422 -0.00193 35 5ZZ -0.00003 -0.00018 0.00829 0.00428 -0.00003 36 5XY 0.00003 -0.00007 -0.00001 0.00003 0.00034 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Se 1S 0.79942 0.59673 0.00001 0.00003 -0.30182 40 2S 0.02578 0.01915 0.00005 0.00017 0.85966 41 3S -0.04366 -0.03231 -0.00016 -0.00050 -0.25739 42 4S -0.06165 -0.04560 -0.00019 -0.00060 -0.43316 43 5S -0.03526 -0.02510 -0.00003 -0.00009 -0.24838 44 6S -0.02280 -0.02013 -0.00051 -0.00161 -0.16193 45 7PX -0.00002 -0.00002 0.00000 -0.00001 -0.00043 46 7PY -0.00002 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-0.00024 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Se 1S -0.59676 0.79941 0.00001 0.00003 0.28947 70 2S -0.01927 0.02569 0.00005 0.00017 -0.82452 71 3S 0.03267 -0.04339 -0.00016 -0.00050 0.24691 72 4S 0.04614 -0.06124 -0.00019 -0.00060 0.41553 73 5S 0.02667 -0.03409 -0.00003 -0.00009 0.23864 74 6S 0.01613 -0.02578 -0.00051 -0.00161 0.15407 75 7PX -0.00001 0.00002 0.00001 0.00000 -0.00041 76 7PY -0.00002 0.00003 0.00000 0.00001 -0.00048 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8PX 0.00004 -0.00008 -0.00003 -0.00001 0.00037 79 8PY 0.00005 -0.00009 0.00001 -0.00003 0.00043 80 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9PX -0.00019 0.00042 0.00020 0.00006 -0.00196 82 9PY -0.00023 0.00049 -0.00010 0.00017 -0.00230 83 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10PX 0.00064 -0.00181 -0.00023 0.00002 0.00701 85 10PY 0.00076 -0.00213 0.00017 -0.00011 0.00823 86 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 11XX -0.03975 0.05278 0.00020 0.00059 -0.35677 88 11YY -0.03975 0.05278 0.00017 0.00060 -0.35676 89 11ZZ -0.03974 0.05273 0.00019 0.00060 -0.35660 90 11XY 0.00001 0.00000 0.00000 0.00000 0.00005 91 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 12XX -0.00983 0.01345 0.00031 0.00052 -0.09062 94 12YY -0.00983 0.01346 0.00005 0.00060 -0.09056 95 12ZZ -0.00999 0.01385 0.00010 0.00032 -0.09230 96 12XY 0.00003 0.00003 0.00003 0.00000 0.00025 97 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -57.49404 -52.17472 -52.17451 -52.17407 -52.17383 1 1 P 1S -0.00017 0.00000 -0.00002 -0.00001 0.00000 2 2S -0.00061 0.00001 0.00015 0.00006 0.00000 3 2PX 0.00012 0.00019 0.00013 0.00016 0.00008 4 2PY -0.00012 0.00020 -0.00013 -0.00013 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00503 0.00005 0.00083 0.00086 -0.00004 7 3PX -0.00140 -0.00048 -0.00016 -0.00002 0.00016 8 3PY 0.00130 -0.00054 0.00019 0.00003 0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.04180 0.00018 0.00312 0.00800 -0.00037 11 4PX 0.01495 0.00275 -0.00007 0.00315 0.00072 12 4PY -0.01306 0.00321 -0.00025 -0.00261 0.00114 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00219 -0.00076 -0.00073 -0.00096 -0.00071 15 5YY -0.00242 0.00067 -0.00074 -0.00092 0.00080 16 5ZZ -0.00154 0.00001 0.00022 0.00002 0.00000 17 5XY -0.00052 -0.00012 0.00027 -0.00012 -0.00013 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S -0.00017 0.00000 0.00002 -0.00002 0.00000 21 2S -0.00061 -0.00001 -0.00015 0.00006 0.00000 22 2PX -0.00014 -0.00017 0.00015 -0.00015 0.00009 23 2PY 0.00010 -0.00022 -0.00010 0.00014 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00501 -0.00005 -0.00082 0.00085 -0.00004 26 3PX 0.00150 0.00046 -0.00021 0.00003 0.00017 27 3PY -0.00118 0.00056 0.00013 -0.00001 0.00019 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.04177 -0.00018 -0.00312 0.00800 -0.00038 30 4PX -0.01525 -0.00273 0.00024 -0.00307 0.00101 31 4PY 0.01269 -0.00322 0.00011 0.00270 0.00089 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00228 -0.00066 0.00081 -0.00088 0.00079 34 5YY -0.00234 0.00075 0.00066 -0.00099 -0.00071 35 5ZZ -0.00154 -0.00001 -0.00022 0.00002 0.00000 36 5XY -0.00053 -0.00015 -0.00025 -0.00011 0.00014 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Se 1S -0.28956 0.00000 0.00000 0.00003 -0.00005 40 2S 0.82406 0.00000 0.00000 0.00198 0.00150 41 3S -0.24549 0.00000 0.00000 -0.00504 -0.00334 42 4S -0.41348 0.00000 0.00000 -0.00358 -0.00258 43 5S -0.22826 0.00000 0.00000 0.00141 0.00203 44 6S -0.18414 0.00000 0.00000 -0.02208 -0.01559 45 7PX -0.00042 0.55457 0.49509 0.46870 0.42677 46 7PY -0.00049 -0.47286 -0.42217 0.54966 0.50051 47 7PZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 48 8PX 0.00055 0.03540 0.03152 0.02996 0.02720 49 8PY 0.00065 -0.03018 -0.02688 0.03514 0.03190 50 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PX -0.00310 -0.01126 -0.00962 -0.00968 -0.00872 52 9PY -0.00363 0.00960 0.00820 -0.01135 -0.01022 53 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10PX 0.01373 0.00768 0.00515 0.00689 0.00629 55 10PY 0.01610 -0.00655 -0.00440 0.00807 0.00738 56 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11XX 0.35508 0.00003 0.00000 0.00511 0.00348 58 11YY 0.35509 -0.00003 0.00000 0.00510 0.00351 59 11ZZ 0.35469 0.00000 0.00000 0.00503 0.00335 60 11XY 0.00004 0.00001 0.00000 -0.00005 0.00011 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.09302 -0.00038 -0.00017 0.00548 0.00383 64 12YY 0.09309 0.00038 0.00017 0.00556 0.00354 65 12ZZ 0.09598 0.00000 0.00000 0.00622 0.00490 66 12XY 0.00026 -0.00007 -0.00003 0.00029 -0.00102 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Se 1S 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0.73146 42 4S 1.71410 43 5S 1.23650 44 6S 0.72956 45 7PX 1.99665 46 7PY 1.99668 47 7PZ 1.99704 48 8PX 1.99162 49 8PY 1.99176 50 8PZ 1.99271 51 9PX 0.73246 52 9PY 0.74815 53 9PZ 0.81286 54 10PX 0.53048 55 10PY 0.55516 56 10PZ 0.81719 57 11XX 1.00471 58 11YY 1.00476 59 11ZZ 1.00699 60 11XY 1.98594 61 11XZ 1.98658 62 11YZ 1.98655 63 12XX 0.11873 64 12YY 0.11677 65 12ZZ 0.06522 66 12XY 0.04060 67 12XZ 0.03730 68 12YZ 0.03477 69 4 Se 1S 2.00573 70 2S 2.23346 71 3S 0.73147 72 4S 1.71410 73 5S 1.23649 74 6S 0.72969 75 7PX 1.99665 76 7PY 1.99668 77 7PZ 1.99704 78 8PX 1.99162 79 8PY 1.99176 80 8PZ 1.99271 81 9PX 0.73232 82 9PY 0.74805 83 9PZ 0.81292 84 10PX 0.53081 85 10PY 0.55495 86 10PZ 0.81733 87 11XX 1.00472 88 11YY 1.00476 89 11ZZ 1.00699 90 11XY 1.98594 91 11XZ 1.98658 92 11YZ 1.98655 93 12XX 0.11870 94 12YY 0.11678 95 12ZZ 0.06520 96 12XY 0.04057 97 12XZ 0.03725 98 12YZ 0.03476 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.446566 -0.054205 0.202515 0.202498 2 P -0.054205 14.446913 0.202443 0.202428 3 Se 0.202515 0.202443 33.838786 -0.041274 4 Se 0.202498 0.202428 -0.041274 33.838926 Mulliken charges: 1 1 P 0.202627 2 P 0.202421 3 Se -0.202470 4 Se -0.202578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.202627 2 P 0.202421 3 Se -0.202470 4 Se -0.202578 Electronic spatial extent (au): = 1468.4422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0008 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.8453 YY= -60.3962 ZZ= -64.7552 XY= 1.4036 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1536 YY= 1.6027 ZZ= -2.7563 XY= 1.4036 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 191.6322 YYY= -84.3228 ZZZ= 0.0004 XYY= 64.7139 XXY= -31.2626 XXZ= 0.0002 XZZ= 67.9787 YZZ= -30.1302 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.4748 YYYY= -606.4453 ZZZZ= -91.6967 XXXY= 72.9639 XXXZ= -0.0008 YYYX= 60.6464 YYYZ= 0.0002 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -271.9469 XXZZ= -180.6049 YYZZ= -125.8373 XXYZ= 0.0007 YYXZ= -0.0004 ZZXY= 23.5576 N-N= 7.150309771059D+02 E-N=-1.451138132872D+04 KE= 5.459721840811D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -453.891617 551.217129 2 O -453.891536 551.199145 3 O -77.124894 106.046045 4 O -77.124887 106.046759 5 O -57.494645 111.772897 6 O -57.494040 111.804865 7 O -52.174720 110.240862 8 O -52.174514 110.248604 9 O -52.174070 110.236680 10 O -52.173827 110.245441 11 O -52.173013 110.257474 12 O -52.172961 110.259020 13 O -7.750111 25.373011 14 O -7.749976 25.377015 15 O -6.593657 15.685443 16 O -6.593646 15.686327 17 O -5.792692 24.031834 18 O -5.792662 24.033059 19 O -5.789840 24.031776 20 O -5.789809 24.034616 21 O -5.786402 24.046792 22 O -5.786371 24.046880 23 O -4.756772 14.707349 24 O -4.756768 14.707418 25 O -4.754176 14.707042 26 O -4.754146 14.712362 27 O -4.751167 14.722590 28 O -4.751154 14.722616 29 O -2.148852 19.161020 30 O -2.148785 19.165709 31 O -2.148688 19.181130 32 O -2.148618 19.179801 33 O -2.145402 19.190189 34 O -2.145371 19.190385 35 O -2.143116 19.190494 36 O -2.143081 19.190593 37 O -2.142858 19.186652 38 O -2.142782 19.184189 39 O -0.798155 2.467148 40 O -0.702280 3.244468 41 O -0.611987 2.073529 42 O -0.498131 2.917220 43 O -0.405017 1.918395 44 O -0.364182 1.796430 45 O -0.348087 1.556783 46 O -0.300890 2.318421 47 O -0.278767 2.062026 48 O -0.267348 2.079216 49 O -0.219436 1.406072 50 V -0.109150 1.951837 51 V -0.083732 1.852295 52 V -0.077272 1.955062 53 V 0.009283 2.170433 54 V 0.028966 2.316436 55 V 0.178161 1.416021 56 V 0.188943 1.373934 57 V 0.229170 1.606365 58 V 0.257326 1.530783 59 V 0.262522 1.806865 60 V 0.268572 2.071353 61 V 0.306543 1.758981 62 V 0.320770 1.603456 63 V 0.320867 1.881088 64 V 0.324182 1.881052 65 V 0.335928 1.908633 66 V 0.350287 2.120318 67 V 0.376784 2.285001 68 V 0.384733 2.465589 69 V 0.397907 2.239802 70 V 0.417973 2.041271 71 V 0.438332 3.018655 72 V 0.446238 2.828765 73 V 0.454939 2.955799 74 V 0.476493 2.250377 75 V 0.487719 2.568293 76 V 0.509113 2.450044 77 V 0.612848 2.442598 78 V 0.615592 3.065538 79 V 0.650717 2.987319 80 V 0.750282 2.165840 81 V 0.757389 3.125062 82 V 0.769833 2.222947 83 V 0.774567 2.208206 84 V 0.776059 2.417700 85 V 0.844753 2.283137 86 V 0.869808 2.390425 87 V 1.002887 2.531071 88 V 1.008855 2.660787 89 V 1.025010 2.837101 90 V 1.136848 3.118019 91 V 1.533790 6.148384 92 V 1.537395 6.196318 93 V 3.375338 10.933837 94 V 3.388242 11.011306 95 V 8.005429 31.068287 96 V 8.021006 31.145206 97 V 72.277597 329.643825 98 V 72.893136 332.070983 Total kinetic energy from orbitals= 5.459721840811D+03 ******************************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: Se2P2 population analysis Storage needed: 29468 in NPA, 38756 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.67623 2 P 1 S Cor( 2S) 1.99972 -6.91774 3 P 1 S Val( 3S) 1.80967 -0.61278 4 P 1 S Ryd( 4S) 0.00731 1.02815 5 P 1 S Ryd( 5S) 0.00000 3.37609 6 P 1 px Cor( 2p) 1.99993 -4.75334 7 P 1 px Val( 3p) 0.89332 -0.19071 8 P 1 px Ryd( 4p) 0.00438 0.31823 9 P 1 py Cor( 2p) 1.99993 -4.75370 10 P 1 py Val( 3p) 0.84034 -0.18793 11 P 1 py Ryd( 4p) 0.00547 0.31853 12 P 1 pz Cor( 2p) 1.99996 -4.75017 13 P 1 pz Val( 3p) 1.35824 -0.20356 14 P 1 pz Ryd( 4p) 0.00347 0.32285 15 P 1 dxy Ryd( 3d) 0.00303 0.76702 16 P 1 dxz Ryd( 3d) 0.00297 0.72360 17 P 1 dyz Ryd( 3d) 0.00300 0.72081 18 P 1 dx2y2 Ryd( 3d) 0.00742 1.01002 19 P 1 dz2 Ryd( 3d) 0.00340 0.82919 20 P 2 S Cor( 1S) 2.00000 -76.67673 21 P 2 S Cor( 2S) 1.99972 -6.91732 22 P 2 S Val( 3S) 1.80994 -0.61277 23 P 2 S Ryd( 4S) 0.00730 1.02774 24 P 2 S Ryd( 5S) 0.00000 3.37611 25 P 2 px Cor( 2p) 1.99993 -4.75334 26 P 2 px Val( 3p) 0.89306 -0.19070 27 P 2 px Ryd( 4p) 0.00438 0.31826 28 P 2 py Cor( 2p) 1.99993 -4.75370 29 P 2 py Val( 3p) 0.84003 -0.18790 30 P 2 py Ryd( 4p) 0.00547 0.31856 31 P 2 pz Cor( 2p) 1.99997 -4.75016 32 P 2 pz Val( 3p) 1.35885 -0.20355 33 P 2 pz Ryd( 4p) 0.00347 0.32287 34 P 2 dxy Ryd( 3d) 0.00302 0.76692 35 P 2 dxz Ryd( 3d) 0.00296 0.72348 36 P 2 dyz Ryd( 3d) 0.00300 0.72080 37 P 2 dx2y2 Ryd( 3d) 0.00742 1.00998 38 P 2 dz2 Ryd( 3d) 0.00339 0.82915 39 Se 3 S Cor( 1S) 2.00000 -447.54145 40 Se 3 S Cor( 3S) 1.99985 -9.66664 41 Se 3 S Cor( 2S) 1.99983 -61.64115 42 Se 3 S Val( 4S) 1.80977 -0.86357 43 Se 3 S Ryd( 6S) 0.00158 5.74445 44 Se 3 S Ryd( 5S) 0.00014 2.06026 45 Se 3 S Ryd( 8S) 0.00000 52.13631 46 Se 3 S Ryd( 7S) 0.00000 21.97206 47 Se 3 px Cor( 2p) 1.99999 -51.67407 48 Se 3 px Cor( 3p) 1.99989 -6.28684 49 Se 3 px Val( 4p) 1.26603 -0.25934 50 Se 3 px Ryd( 5p) 0.00182 0.46259 51 Se 3 py Cor( 2p) 1.99999 -51.67392 52 Se 3 py Cor( 3p) 1.99990 -6.28647 53 Se 3 py Val( 4p) 1.31372 -0.26241 54 Se 3 py Ryd( 5p) 0.00147 0.45535 55 Se 3 pz Cor( 2p) 2.00000 -51.67295 56 Se 3 pz Cor( 3p) 1.99996 -6.28318 57 Se 3 pz Val( 4p) 1.61694 -0.26148 58 Se 3 pz Ryd( 5p) 0.00110 0.45008 59 Se 3 dxy Cor( 3d) 1.99995 -2.14825 60 Se 3 dxy Ryd( 4d) 0.00849 0.45356 61 Se 3 dxz Cor( 3d) 1.99999 -2.14439 62 Se 3 dxz Ryd( 4d) 0.00697 0.42920 63 Se 3 dyz Cor( 3d) 1.99998 -2.14403 64 Se 3 dyz Ryd( 4d) 0.00701 0.42884 65 Se 3 dx2y2 Cor( 3d) 1.99976 -2.14831 66 Se 3 dx2y2 Ryd( 4d) 0.01504 0.59545 67 Se 3 dz2 Cor( 3d) 1.99994 -2.14300 68 Se 3 dz2 Ryd( 4d) 0.00911 0.47715 69 Se 4 S Cor( 1S) 2.00000 -447.54143 70 Se 4 S Cor( 3S) 1.99985 -9.54807 71 Se 4 S Cor( 2S) 1.99983 -61.75975 72 Se 4 S Val( 4S) 1.80992 -0.86352 73 Se 4 S Ryd( 6S) 0.00157 5.74373 74 Se 4 S Ryd( 5S) 0.00014 2.06438 75 Se 4 S Ryd( 8S) 0.00000 52.13338 76 Se 4 S Ryd( 7S) 0.00000 21.97036 77 Se 4 px Cor( 2p) 1.99999 -51.67381 78 Se 4 px Cor( 3p) 1.99989 -6.28706 79 Se 4 px Val( 4p) 1.26614 -0.25931 80 Se 4 px Ryd( 5p) 0.00182 0.46268 81 Se 4 py Cor( 2p) 1.99999 -51.67366 82 Se 4 py Cor( 3p) 1.99990 -6.28669 83 Se 4 py Val( 4p) 1.31345 -0.26237 84 Se 4 py Ryd( 5p) 0.00147 0.45532 85 Se 4 pz Cor( 2p) 2.00000 -51.67268 86 Se 4 pz Cor( 3p) 1.99996 -6.28339 87 Se 4 pz Val( 4p) 1.61717 -0.26145 88 Se 4 pz Ryd( 5p) 0.00110 0.45009 89 Se 4 dxy Cor( 3d) 1.99995 -2.14822 90 Se 4 dxy Ryd( 4d) 0.00848 0.45361 91 Se 4 dxz Cor( 3d) 1.99999 -2.14436 92 Se 4 dxz Ryd( 4d) 0.00695 0.42923 93 Se 4 dyz Cor( 3d) 1.99998 -2.14400 94 Se 4 dyz Ryd( 4d) 0.00701 0.42887 95 Se 4 dx2y2 Cor( 3d) 1.99976 -2.14828 96 Se 4 dx2y2 Ryd( 4d) 0.01503 0.59537 97 Se 4 dz2 Cor( 3d) 1.99994 -2.14297 98 Se 4 dz2 Ryd( 4d) 0.00910 0.47717 WARNING: Population inversion found on atom Se 3 Population inversion found on atom Se 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.05842 9.99956 4.90158 0.04045 14.94158 P 2 0.05816 9.99956 4.90188 0.04040 14.94184 Se 3 -0.05820 27.99902 6.00646 0.05272 34.05820 Se 4 -0.05838 27.99903 6.00668 0.05267 34.05838 ======================================================================= * Total * 0.00000 75.99716 21.81659 0.18625 98.00000 Natural Population -------------------------------------------------------- Core 75.99716 ( 99.9963% of 76) Valence 21.81659 ( 99.1663% of 22) Natural Minimal Basis 97.81375 ( 99.8100% of 98) Natural Rydberg Basis 0.18625 ( 0.1900% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.81)3p( 3.09)4S( 0.01)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.81)3p( 3.09)4S( 0.01)3d( 0.02)4p( 0.01) Se 3 [core]4S( 1.81)4p( 4.20)4d( 0.05) Se 4 [core]4S( 1.81)4p( 4.20)4d( 0.05) 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 96.92026 1.07974 38 7 0 4 1 1 0.41 2(2) 1.90 97.17420 0.82580 38 7 0 4 1 1 0.19 3(3) 1.90 96.92026 1.07974 38 7 0 4 1 1 0.41 4(4) 1.90 97.17420 0.82580 38 7 0 4 1 1 0.19 5(1) 1.80 97.17420 0.82580 38 7 0 4 1 1 0.19 6(2) 1.80 96.92026 1.07974 38 7 0 4 1 1 0.41 7(3) 1.80 97.17420 0.82580 38 7 0 4 1 1 0.19 8(1) 1.70 97.17420 0.82580 38 7 0 4 1 1 0.19 9(2) 1.70 96.92026 1.07974 38 7 0 4 1 1 0.41 10(3) 1.70 97.17420 0.82580 38 7 0 4 1 1 0.19 11(1) 1.60 97.17605 0.82395 38 5 0 6 0 1 0.19 12(2) 1.60 97.17605 0.82395 38 5 0 6 0 1 0.19 13(1) 1.50 97.17605 0.82395 38 5 0 6 0 1 0.19 14(2) 1.50 97.17605 0.82395 38 5 0 6 0 1 0.19 15(1) 1.60 97.17605 0.82395 38 5 0 6 0 1 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 1 has been relabelled BD* NBO 94 has been relabelled BD -------------------------------------------------------- Core 75.99714 ( 99.996% of 76) Valence Lewis 19.93034 ( 90.592% of 22) ================== ============================ Total Lewis 95.92748 ( 97.885% of 98) ----------------------------------------------------- Valence non-Lewis 2.01490 ( 2.056% of 98) Rydberg non-Lewis 0.05762 ( 0.059% of 98) ================== ============================ Total non-Lewis 2.07252 ( 2.115% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98638) BD*( 1) P 1 - P 2 ( 49.98%) 0.7069* P 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9980 -0.0589 0.0000 0.0174 -0.0148 0.0000 0.0000 ( 50.02%) -0.7073* P 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9980 -0.0588 0.0000 -0.0174 0.0148 0.0000 0.0000 2. (1.99147) BD ( 1) P 1 -Se 3 ( 39.26%) 0.6265* P 1 s( 8.51%)p10.67( 90.77%)d 0.08( 0.72%) 0.0000 0.0000 -0.2853 0.0608 0.0000 -0.0001 -0.9432 -0.0439 0.0000 -0.1156 -0.0526 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0729 0.0431 ( 60.74%) 0.7794*Se 3 s( 12.62%)p 6.84( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 -0.3548 0.0186 -0.0038 0.0001 0.0000 0.0000 0.0000 0.9286 0.0219 0.0000 0.0000 0.0073 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0587 3. (1.99148) BD ( 1) P 1 -Se 4 ( 39.26%) 0.6266* P 1 s( 8.51%)p10.67( 90.78%)d 0.08( 0.72%) 0.0000 0.0000 0.2853 -0.0607 0.0000 0.0000 0.0346 -0.0450 -0.0001 -0.9497 -0.0516 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0699 -0.0430 ( 60.74%) 0.7794*Se 4 s( 12.61%)p 6.85( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 0.3547 -0.0186 0.0038 -0.0001 0.0000 0.0000 0.0000 -0.1394 -0.0288 0.0000 0.0000 0.9182 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 0.0000 -0.0587 4. (1.99147) BD ( 1) P 2 -Se 3 ( 39.25%) 0.6265* P 2 s( 8.50%)p10.68( 90.78%)d 0.08( 0.72%) 0.0000 0.0000 -0.2851 0.0608 0.0000 0.0000 0.0349 -0.0449 -0.0001 -0.9497 -0.0517 0.0000 0.0000 0.0000 0.0206 0.0000 0.0000 0.0699 0.0430 ( 60.75%) 0.7794*Se 3 s( 12.61%)p 6.85( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 -0.3547 0.0185 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.1398 -0.0289 0.0000 0.0000 0.9181 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0813 0.0000 0.0586 5. (1.99147) BD ( 1) P 2 -Se 4 ( 39.25%) 0.6265* P 2 s( 8.49%)p10.69( 90.79%)d 0.08( 0.72%) 0.0000 0.0000 0.2850 -0.0607 0.0000 -0.0001 -0.9433 -0.0439 0.0000 -0.1158 -0.0525 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0729 -0.0430 ( 60.75%) 0.7794*Se 4 s( 12.60%)p 6.85( 86.38%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 0.3545 -0.0185 0.0038 0.0000 0.0000 0.0000 0.0000 0.9288 0.0219 0.0000 0.0000 0.0071 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 0.0000 -0.0586 6. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99972) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99972) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99994) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99993) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99996) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Se 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99985) CR ( 2)Se 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99983) CR ( 3)Se 3 s(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 4)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99989) CR ( 5)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 6)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99990) CR ( 7)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 8)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99995) CR ( 9)Se 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99995) CR (10)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR (11)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR (12)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99976) CR (13)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 29. (1.99994) CR (14)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (2.00000) CR ( 1)Se 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99985) CR ( 2)Se 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99983) CR ( 3)Se 4 s(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 4)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99989) CR ( 5)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99999) CR ( 6)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99990) CR ( 7)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (2.00000) CR ( 8)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99995) CR ( 9)Se 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99995) CR (10)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR (11)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99998) CR (12)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99976) CR (13)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 43. (1.99994) CR (14)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 44. (1.99570) LP ( 1) P 1 s( 83.66%)p 0.20( 16.33%)d 0.00( 0.01%) 0.0000 0.0000 0.9145 0.0163 0.0000 0.0000 -0.3073 0.0105 0.0000 0.2620 -0.0090 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0014 0.0074 45. (1.99571) LP ( 1) P 2 s( 83.69%)p 0.19( 16.30%)d 0.00( 0.01%) 0.0000 0.0000 0.9147 0.0163 0.0000 0.0000 0.3070 -0.0105 0.0000 -0.2618 0.0089 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0014 0.0074 46. (1.99377) LP ( 1)Se 3 s( 74.73%)p 0.34( 25.22%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.8644 0.0091 -0.0022 0.0000 0.0000 0.0000 0.0000 0.3258 -0.0052 0.0000 0.0000 0.3821 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0095 47. (1.62373) LP ( 2)Se 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0009 0.9979 -0.0222 0.0000 0.0000 0.0006 -0.0394 0.0007 -0.0461 0.0000 0.0000 0.0000 0.0000 48. (1.99379) LP ( 1)Se 4 s( 74.75%)p 0.34( 25.20%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.8645 0.0091 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.3256 0.0052 0.0000 0.0000 -0.3819 0.0061 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0095 49. (1.62395) LP ( 2)Se 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0009 0.9979 -0.0222 0.0000 0.0000 -0.0006 0.0393 -0.0007 0.0462 0.0000 0.0000 0.0000 0.0000 50. (0.00398) RY*( 1) P 1 s( 8.84%)p 2.91( 25.70%)d 7.40( 65.46%) 0.0000 0.0000 0.0087 0.2970 0.0107 0.0000 0.0238 -0.3849 0.0000 -0.0203 0.3285 0.0000 0.0000 0.0000 0.7965 0.0000 0.0000 -0.1275 -0.0619 51. (0.00309) RY*( 2) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.6497 0.7602 0.0000 0.0000 52. (0.00280) RY*( 3) P 1 s( 0.00%)p 1.00( 57.09%)d 0.75( 42.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.7550 0.0000 0.4972 -0.4264 0.0000 0.0000 53. (0.00168) RY*( 4) P 1 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0712 0.6396 0.0000 -0.0835 0.7498 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 0.1271 -0.0001 54. (0.00040) RY*( 5) P 1 s( 0.00%)p 1.00( 2.70%)d36.01( 97.30%) 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0573 -0.0894 0.0000 -0.0672 -0.1059 0.0000 0.0000 0.0000 0.1564 0.0000 0.0000 0.9739 -0.0001 55. (0.00020) RY*( 6) P 1 s( 48.61%)p 0.36( 17.54%)d 0.70( 33.84%) 0.0000 0.0000 0.0259 0.6944 -0.0569 0.0000 0.0511 -0.3146 0.0000 -0.0436 0.2683 0.0000 0.0000 0.0000 -0.4872 0.0000 0.0000 0.0786 0.3079 56. (0.00009) RY*( 7) P 1 s( 41.56%)p 1.20( 50.00%)d 0.20( 8.44%) 57. (0.00003) RY*( 8) P 1 s( 0.71%)p10.85( 7.72%)d99.99( 91.57%) 58. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 42.96%)d 1.33( 57.04%) 59. (0.00000) RY*(10) P 1 s( 99.59%)p 0.00( 0.12%)d 0.00( 0.29%) 60. (0.00397) RY*( 1) P 2 s( 8.90%)p 2.89( 25.72%)d 7.35( 65.38%) 0.0000 0.0000 0.0087 0.2980 0.0107 0.0000 -0.0238 0.3851 0.0000 0.0204 -0.3284 0.0000 0.0000 0.0000 0.7961 0.0000 0.0000 -0.1272 -0.0616 61. (0.00308) RY*( 2) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0053 0.0000 0.6455 0.7638 0.0000 0.0000 62. (0.00280) RY*( 3) P 2 s( 0.00%)p 1.00( 57.06%)d 0.75( 42.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.7548 0.0000 0.5031 -0.4199 0.0000 0.0000 63. (0.00168) RY*( 4) P 2 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0711 -0.6394 0.0000 0.0835 -0.7501 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.1267 0.0001 64. (0.00039) RY*( 5) P 2 s( 0.00%)p 1.00( 2.69%)d36.14( 97.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0573 0.0897 0.0000 0.0673 0.1052 0.0000 0.0000 0.0000 0.1557 0.0000 0.0000 0.9741 0.0000 65. (0.00020) RY*( 6) P 2 s( 48.51%)p 0.36( 17.55%)d 0.70( 33.94%) 0.0000 0.0000 0.0259 0.6936 -0.0571 0.0000 -0.0510 0.3150 0.0000 0.0435 -0.2680 0.0000 0.0000 0.0000 -0.4885 0.0000 0.0000 0.0780 0.3078 66. (0.00009) RY*( 7) P 2 s( 41.62%)p 1.20( 50.00%)d 0.20( 8.38%) 67. (0.00003) RY*( 8) P 2 s( 0.71%)p10.80( 7.69%)d99.99( 91.60%) 68. (0.00000) RY*( 9) P 2 s( 0.00%)p 1.00( 42.99%)d 1.33( 57.01%) 69. (0.00000) RY*(10) P 2 s( 99.59%)p 0.00( 0.12%)d 0.00( 0.29%) 70. (0.00682) RY*( 1)Se 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.7610 0.0000 -0.6488 0.0000 0.0000 0.0000 0.0000 71. (0.00636) RY*( 2)Se 3 s( 2.49%)p 1.21( 3.00%)d38.01( 94.52%) 0.0000 0.0000 0.0000 -0.0007 0.1545 0.0267 -0.0169 -0.0031 0.0000 0.0000 -0.0260 0.1092 0.0000 0.0000 -0.0305 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9591 0.0000 0.0000 0.0000 0.0000 0.0000 0.1536 0.0000 -0.0420 72. (0.00148) RY*( 3)Se 3 s( 0.00%)p 1.00( 20.22%)d 3.94( 79.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0443 -0.4475 0.0000 0.0000 0.0000 0.5794 0.0000 0.6797 0.0000 0.0000 0.0000 0.0000 73. (0.00077) RY*( 4)Se 3 s( 0.04%)p99.99( 9.06%)d99.99( 90.90%) 0.0000 0.0000 0.0000 0.0002 0.0181 0.0072 0.0004 0.0001 0.0000 0.0000 0.0703 0.2241 0.0000 0.0000 -0.0605 -0.1784 0.0000 0.0000 0.0000 0.0000 0.0000 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.9407 0.0000 0.0038 74. (0.00073) RY*( 5)Se 3 s( 75.30%)p 0.23( 17.43%)d 0.10( 7.26%) 0.0000 0.0000 0.0000 0.0114 0.8038 0.3262 0.0186 0.0031 0.0000 0.0000 -0.0151 0.2655 0.0000 0.0000 -0.0145 0.3216 0.0000 0.0000 0.0000 0.0000 0.0000 0.1960 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0531 0.0000 0.1771 75. (0.00018) RY*( 6)Se 3 s( 0.00%)p 1.00( 92.15%)d 0.09( 7.85%) 0.0000 0.0000 0.0000 -0.0005 0.0036 0.0023 0.0003 -0.0001 0.0000 0.0000 0.0590 -0.7304 0.0000 0.0000 -0.0490 0.6181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.2762 0.0000 -0.0135 76. (0.00018) RY*( 7)Se 3 s( 8.57%)p 0.61( 5.25%)d10.06( 86.18%) 0.0000 0.0000 0.0000 -0.0306 0.2479 0.1507 0.0235 -0.0069 0.0000 0.0000 0.0412 -0.1317 0.0000 0.0000 0.0500 -0.1759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0000 -0.9274 77. (0.00001) RY*( 8)Se 3 s( 16.01%)p 4.60( 73.65%)d 0.65( 10.34%) 78. (0.00000) RY*( 9)Se 3 s( 97.99%)p 0.02( 1.50%)d 0.01( 0.51%) 79. (0.00000) RY*(10)Se 3 s( 99.64%)p 0.00( 0.02%)d 0.00( 0.34%) 80. (0.00000) RY*(11)Se 3 s( 0.00%)p 1.00( 80.15%)d 0.25( 19.85%) 81. (0.00000) RY*(12)Se 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 82. (0.00681) RY*( 1)Se 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0000 0.0000 0.0000 0.7607 0.0000 -0.6491 0.0000 0.0000 0.0000 0.0000 83. (0.00636) RY*( 2)Se 4 s( 2.50%)p 1.20( 3.00%)d37.75( 94.49%) 0.0000 0.0000 0.0000 -0.0007 0.1550 0.0269 -0.0169 -0.0031 0.0000 0.0000 0.0260 -0.1095 0.0000 0.0000 0.0305 -0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 0.1532 0.0000 -0.0420 84. (0.00148) RY*( 3)Se 4 s( 0.00%)p 1.00( 20.21%)d 3.95( 79.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 0.4474 0.0000 0.0000 0.0000 0.5799 0.0000 0.6794 0.0000 0.0000 0.0000 0.0000 85. (0.00077) RY*( 4)Se 4 s( 0.02%)p99.99( 9.04%)d99.99( 90.94%) 0.0000 0.0000 0.0000 0.0002 0.0143 0.0057 0.0003 0.0000 0.0000 0.0000 0.0708 0.2128 0.0000 0.0000 -0.0599 -0.1911 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1469 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9422 0.0000 0.0031 86. (0.00073) RY*( 5)Se 4 s( 75.32%)p 0.23( 17.42%)d 0.10( 7.26%) 0.0000 0.0000 0.0000 0.0114 0.8040 0.3261 0.0187 0.0032 0.0000 0.0000 0.0122 -0.2746 0.0000 0.0000 0.0169 -0.3137 0.0000 0.0000 0.0000 0.0000 0.0000 0.2027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.1768 87. (0.00018) RY*( 6)Se 4 s( 0.00%)p 1.00( 92.17%)d 0.08( 7.83%) 0.0000 0.0000 0.0000 -0.0004 0.0037 0.0022 0.0004 -0.0001 0.0000 0.0000 -0.0589 0.7299 0.0000 0.0000 0.0491 -0.6189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.2759 0.0000 -0.0132 88. (0.00018) RY*( 7)Se 4 s( 8.54%)p 0.61( 5.25%)d10.09( 86.21%) 0.0000 0.0000 0.0000 -0.0306 0.2475 0.1505 0.0235 -0.0069 0.0000 0.0000 -0.0412 0.1319 0.0000 0.0000 -0.0500 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0000 -0.9275 89. (0.00001) RY*( 8)Se 4 s( 16.02%)p 4.60( 73.65%)d 0.64( 10.33%) 90. (0.00000) RY*( 9)Se 4 s( 97.99%)p 0.02( 1.50%)d 0.01( 0.51%) 91. (0.00000) RY*(10)Se 4 s( 99.64%)p 0.00( 0.02%)d 0.00( 0.34%) 92. (0.00000) RY*(11)Se 4 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 93. (0.00000) RY*(12)Se 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 94. (0.73781) BD ( 1) P 1 - P 2 ( 50.02%) 0.7073* P 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9980 -0.0589 0.0000 0.0174 -0.0148 0.0000 0.0000 ( 49.98%) 0.7069* P 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9980 -0.0588 0.0000 -0.0174 0.0148 0.0000 0.0000 95. (0.00714) BD*( 1) P 1 -Se 3 ( 60.74%) 0.7794* P 1 s( 8.51%)p10.67( 90.77%)d 0.08( 0.72%) 0.0000 0.0000 -0.2853 0.0608 0.0000 -0.0001 -0.9432 -0.0439 0.0000 -0.1156 -0.0526 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0729 0.0431 ( 39.26%) -0.6265*Se 3 s( 12.62%)p 6.84( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 -0.3548 0.0186 -0.0038 0.0001 0.0000 0.0000 0.0000 0.9286 0.0219 0.0000 0.0000 0.0073 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0587 96. (0.00714) BD*( 1) P 1 -Se 4 ( 60.74%) 0.7794* P 1 s( 8.51%)p10.67( 90.78%)d 0.08( 0.72%) 0.0000 0.0000 0.2853 -0.0607 0.0000 0.0000 0.0346 -0.0450 -0.0001 -0.9497 -0.0516 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0699 -0.0430 ( 39.26%) -0.6266*Se 4 s( 12.61%)p 6.85( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 0.3547 -0.0186 0.0038 -0.0001 0.0000 0.0000 0.0000 -0.1394 -0.0288 0.0000 0.0000 0.9182 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 0.0000 -0.0587 97. (0.00712) BD*( 1) P 2 -Se 3 ( 60.75%) 0.7794* P 2 s( 8.50%)p10.68( 90.78%)d 0.08( 0.72%) 0.0000 0.0000 -0.2851 0.0608 0.0000 0.0000 0.0349 -0.0449 -0.0001 -0.9497 -0.0517 0.0000 0.0000 0.0000 0.0206 0.0000 0.0000 0.0699 0.0430 ( 39.25%) -0.6265*Se 3 s( 12.61%)p 6.85( 86.36%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 -0.3547 0.0185 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.1398 -0.0289 0.0000 0.0000 0.9181 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0813 0.0000 0.0586 98. (0.00713) BD*( 1) P 2 -Se 4 ( 60.75%) 0.7794* P 2 s( 8.49%)p10.69( 90.79%)d 0.08( 0.72%) 0.0000 0.0000 0.2850 -0.0607 0.0000 -0.0001 -0.9433 -0.0439 0.0000 -0.1158 -0.0525 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0729 -0.0430 ( 39.25%) -0.6265*Se 4 s( 12.60%)p 6.85( 86.38%)d 0.08( 1.02%) 0.0000 0.0000 0.0000 0.3545 -0.0185 0.0038 0.0000 0.0000 0.0000 0.0000 0.9288 0.0219 0.0000 0.0000 0.0071 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 0.0000 -0.0586 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) P 1 - P 2 90.0 319.5 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 1) P 1 -Se 3 90.0 3.9 90.0 9.7 5.8 90.0 178.9 5.0 3. BD ( 1) P 1 -Se 4 90.0 275.2 90.0 269.4 5.8 90.0 100.2 5.0 4. BD ( 1) P 2 -Se 3 90.0 95.2 90.0 89.4 5.8 90.0 280.2 5.0 5. BD ( 1) P 2 -Se 4 90.0 183.9 90.0 189.7 5.8 90.0 358.9 5.0 46. LP ( 1)Se 3 -- -- 90.0 49.5 -- -- -- -- 47. LP ( 2)Se 3 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Se 4 -- -- 90.0 229.5 -- -- -- -- 49. LP ( 2)Se 4 -- -- 0.0 0.0 -- -- -- -- 94. BD ( 1) P 1 - P 2 90.0 319.5 0.0 0.0 90.0 0.0 0.0 90.0 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) P 1 - P 2 / 70. RY*( 1)Se 3 3.09 0.65 0.040 1. BD*( 1) P 1 - P 2 / 82. RY*( 1)Se 4 3.09 0.65 0.040 2. BD ( 1) P 1 -Se 3 / 83. RY*( 2)Se 4 0.92 1.17 0.029 3. BD ( 1) P 1 -Se 4 / 71. RY*( 2)Se 3 0.92 1.17 0.029 4. BD ( 1) P 2 -Se 3 / 83. RY*( 2)Se 4 0.92 1.17 0.029 5. BD ( 1) P 2 -Se 4 / 71. RY*( 2)Se 3 0.92 1.17 0.029 18. CR ( 3)Se 3 / 53. RY*( 4) P 1 1.34 61.95 0.258 18. CR ( 3)Se 3 / 55. RY*( 6) P 1 1.48 62.44 0.272 18. CR ( 3)Se 3 / 63. RY*( 4) P 2 1.34 61.95 0.258 18. CR ( 3)Se 3 / 65. RY*( 6) P 2 1.48 62.44 0.271 32. CR ( 3)Se 4 / 53. RY*( 4) P 1 1.34 62.07 0.258 32. CR ( 3)Se 4 / 55. RY*( 6) P 1 1.49 62.56 0.272 32. CR ( 3)Se 4 / 63. RY*( 4) P 2 1.34 62.07 0.257 32. CR ( 3)Se 4 / 65. RY*( 6) P 2 1.48 62.56 0.272 46. LP ( 1)Se 3 / 50. RY*( 1) P 1 0.54 1.37 0.024 46. LP ( 1)Se 3 / 53. RY*( 4) P 1 0.91 1.05 0.028 46. LP ( 1)Se 3 / 60. RY*( 1) P 2 0.54 1.37 0.024 46. LP ( 1)Se 3 / 63. RY*( 4) P 2 0.91 1.05 0.028 47. LP ( 2)Se 3 / 51. RY*( 2) P 1 0.84 0.98 0.028 47. LP ( 2)Se 3 / 52. RY*( 3) P 1 1.06 0.72 0.027 47. LP ( 2)Se 3 / 61. RY*( 2) P 2 0.85 0.98 0.028 47. LP ( 2)Se 3 / 62. RY*( 3) P 2 1.05 0.72 0.027 47. LP ( 2)Se 3 / 72. RY*( 3)Se 3 0.56 0.67 0.019 47. LP ( 2)Se 3 / 94. BD ( 1) P 1 - P 2 107.49 0.07 0.084 48. LP ( 1)Se 4 / 50. RY*( 1) P 1 0.54 1.37 0.024 48. LP ( 1)Se 4 / 53. RY*( 4) P 1 0.91 1.05 0.028 48. LP ( 1)Se 4 / 60. RY*( 1) P 2 0.53 1.37 0.024 48. LP ( 1)Se 4 / 63. RY*( 4) P 2 0.91 1.05 0.028 49. LP ( 2)Se 4 / 51. RY*( 2) P 1 0.84 0.98 0.028 49. LP ( 2)Se 4 / 52. RY*( 3) P 1 1.07 0.72 0.027 49. LP ( 2)Se 4 / 61. RY*( 2) P 2 0.83 0.98 0.028 49. LP ( 2)Se 4 / 62. RY*( 3) P 2 1.08 0.72 0.028 49. LP ( 2)Se 4 / 84. RY*( 3)Se 4 0.55 0.67 0.019 49. LP ( 2)Se 4 / 94. BD ( 1) P 1 - P 2 107.41 0.07 0.084 94. BD ( 1) P 1 - P 2 / 72. RY*( 3)Se 3 1.03 0.60 0.037 94. BD ( 1) P 1 - P 2 / 84. RY*( 3)Se 4 1.03 0.60 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2Se2) 1. BD*( 1) P 1 - P 2 1.98638 -0.21564 70(v),82(v) 2. BD ( 1) P 1 -Se 3 1.99147 -0.54026 83(v) 3. BD ( 1) P 1 -Se 4 1.99148 -0.54012 71(v) 4. BD ( 1) P 2 -Se 3 1.99147 -0.54006 83(v) 5. BD ( 1) P 2 -Se 4 1.99147 -0.53981 71(v) 6. CR ( 1) P 1 2.00000 -76.67623 7. CR ( 2) P 1 1.99972 -6.91770 8. CR ( 3) P 1 1.99994 -4.75333 9. CR ( 4) P 1 1.99993 -4.75370 10. CR ( 5) P 1 1.99996 -4.75016 94(g) 11. CR ( 1) P 2 2.00000 -76.67672 12. CR ( 2) P 2 1.99972 -6.91729 13. CR ( 3) P 2 1.99994 -4.75333 14. CR ( 4) P 2 1.99993 -4.75369 15. CR ( 5) P 2 1.99996 -4.75015 94(g) 16. CR ( 1)Se 3 2.00000 -447.54145 17. CR ( 2)Se 3 1.99985 -9.66664 18. CR ( 3)Se 3 1.99983 -61.64156 55(v),65(v),53(v),63(v) 19. CR ( 4)Se 3 1.99999 -51.67407 20. CR ( 5)Se 3 1.99989 -6.28683 21. CR ( 6)Se 3 1.99999 -51.67392 22. CR ( 7)Se 3 1.99990 -6.28646 23. CR ( 8)Se 3 2.00000 -51.67291 24. CR ( 9)Se 3 1.99995 -6.28296 25. CR ( 10)Se 3 1.99995 -2.14825 26. CR ( 11)Se 3 1.99999 -2.14439 27. CR ( 12)Se 3 1.99998 -2.14403 28. CR ( 13)Se 3 1.99976 -2.14831 29. CR ( 14)Se 3 1.99994 -2.14300 30. CR ( 1)Se 4 2.00000 -447.54143 31. CR ( 2)Se 4 1.99985 -9.54806 32. CR ( 3)Se 4 1.99983 -61.76016 55(v),65(v),53(v),63(v) 33. CR ( 4)Se 4 1.99999 -51.67381 34. CR ( 5)Se 4 1.99989 -6.28705 35. CR ( 6)Se 4 1.99999 -51.67365 36. CR ( 7)Se 4 1.99990 -6.28668 37. CR ( 8)Se 4 2.00000 -51.67264 38. CR ( 9)Se 4 1.99995 -6.28318 39. CR ( 10)Se 4 1.99995 -2.14822 40. CR ( 11)Se 4 1.99999 -2.14436 41. CR ( 12)Se 4 1.99998 -2.14400 42. CR ( 13)Se 4 1.99976 -2.14828 43. CR ( 14)Se 4 1.99994 -2.14297 44. LP ( 1) P 1 1.99570 -0.56506 45. LP ( 1) P 2 1.99571 -0.56513 46. LP ( 1)Se 3 1.99377 -0.74098 53(v),63(v),60(v),50(v) 47. LP ( 2)Se 3 1.62373 -0.26264 94(v),52(v),62(v),61(v) 51(v),72(g) 48. LP ( 1)Se 4 1.99379 -0.74103 53(v),63(v),50(v),60(v) 49. LP ( 2)Se 4 1.62395 -0.26261 94(v),62(v),52(v),51(v) 61(v),84(g) 50. RY*( 1) P 1 0.00398 0.62526 51. RY*( 2) P 1 0.00309 0.71347 52. RY*( 3) P 1 0.00280 0.45794 53. RY*( 4) P 1 0.00168 0.30758 54. RY*( 5) P 1 0.00040 1.00011 55. RY*( 6) P 1 0.00020 0.80215 56. RY*( 7) P 1 0.00009 0.71165 57. RY*( 8) P 1 0.00003 0.81410 58. RY*( 9) P 1 0.00000 0.59729 59. RY*( 10) P 1 0.00000 3.34312 60. RY*( 1) P 2 0.00397 0.62521 61. RY*( 2) P 2 0.00308 0.71339 62. RY*( 3) P 2 0.00280 0.45808 63. RY*( 4) P 2 0.00168 0.30760 64. RY*( 5) P 2 0.00039 1.00014 65. RY*( 6) P 2 0.00020 0.80175 66. RY*( 7) P 2 0.00009 0.71159 67. RY*( 8) P 2 0.00003 0.81423 68. RY*( 9) P 2 0.00000 0.59712 69. RY*( 10) P 2 0.00000 3.34300 70. RY*( 1)Se 3 0.00682 0.43019 71. RY*( 2)Se 3 0.00636 0.63059 72. RY*( 3)Se 3 0.00148 0.40628 73. RY*( 4)Se 3 0.00077 0.64660 74. RY*( 5)Se 3 0.00073 2.41777 75. RY*( 6)Se 3 0.00018 0.42407 76. RY*( 7)Se 3 0.00018 0.57404 77. RY*( 8)Se 3 0.00001 3.19182 78. RY*( 9)Se 3 0.00000 50.14691 79. RY*( 10)Se 3 0.00000 4.30955 80. RY*( 11)Se 3 0.00000 0.47255 81. RY*( 12)Se 3 0.00000 21.99711 82. RY*( 1)Se 4 0.00681 0.43023 83. RY*( 2)Se 4 0.00636 0.63117 84. RY*( 3)Se 4 0.00148 0.40632 85. RY*( 4)Se 4 0.00077 0.64608 86. RY*( 5)Se 4 0.00073 2.41667 87. RY*( 6)Se 4 0.00018 0.42415 88. RY*( 7)Se 4 0.00018 0.57326 89. RY*( 8)Se 4 0.00001 3.19431 90. RY*( 9)Se 4 0.00000 50.14115 91. RY*( 10)Se 4 0.00000 4.31502 92. RY*( 11)Se 4 0.00000 0.47255 93. RY*( 12)Se 4 0.00000 21.99548 94. BD ( 1) P 1 - P 2 0.73781 -0.19436 72(v),84(v) 95. BD*( 1) P 1 -Se 3 0.00714 0.03608 96. BD*( 1) P 1 -Se 4 0.00714 0.03599 97. BD*( 1) P 2 -Se 3 0.00712 0.03593 98. BD*( 1) P 2 -Se 4 0.00713 0.03575 ------------------------------- Total Lewis 95.92748 ( 97.8852%) Valence non-Lewis 2.01490 ( 2.0560%) Rydberg non-Lewis 0.05762 ( 0.0588%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP50|SP|RB3LYP|6-31G(d,p)|P2Se2|PAH111|17- Oct-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ||Se2P2 population analysis||0,1|P,0,-2.26831534,1.50457146,0.00001608 |P,0,0.16918311,-0.57387913,0.0000161|Se,0,-0.03532191,1.65522923,-0.0 0001607|Se,0,-2.06468036,-0.72444958,-0.00001611||Version=EM64W-G09Rev D.01|HF=-5481.5130068|RMSD=8.909e-009|Dipole=0.0001267,0.0003095,0.000 0017|Quadrupole=0.8576658,1.1915958,-2.0492616,1.0435681,-0.0000032,0. 0000015|PG=C01 [X(P2Se2)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 7 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 17:43:07 2013.