Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3528. 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 19-Nov-2014 ****************************************** %NoSave %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\1\PJM_PCH34_MO.chk %rwf=PJM_PCH34_MO.rwf 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; ----- p+ MO ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.18355 0.97437 -0.97406 H 1.6819 1.70578 -0.3322 H 1.93648 0.31463 -1.41351 H 0.66078 1.50216 -1.7762 C -0.82124 -1.20891 -1.07848 H -0.07891 -1.87925 -1.51997 H -1.53546 -1.80035 -0.49938 H -1.35479 -0.69107 -1.88 C 0.88144 -0.87267 1.32696 H 1.37838 -0.15148 1.98134 H 0.17578 -1.46257 1.91801 H 1.63278 -1.54115 0.89812 C -1.24382 1.10723 0.72564 H -1.77869 1.63724 -0.06701 H -1.96095 0.52785 1.31329 H -0.75732 1.83801 1.37721 P -0.00004 0.00006 0.00011 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183552 0.974372 -0.974063 2 1 0 1.681896 1.705782 -0.332199 3 1 0 1.936481 0.314630 -1.413512 4 1 0 0.660778 1.502161 -1.776203 5 6 0 -0.821239 -1.208905 -1.078478 6 1 0 -0.078914 -1.879248 -1.519967 7 1 0 -1.535457 -1.800350 -0.499383 8 1 0 -1.354793 -0.691070 -1.880004 9 6 0 0.881438 -0.872670 1.326961 10 1 0 1.378382 -0.151478 1.981344 11 1 0 0.175782 -1.462572 1.918014 12 1 0 1.632776 -1.541145 0.898115 13 6 0 -1.243816 1.107228 0.725637 14 1 0 -1.778690 1.637237 -0.067013 15 1 0 -1.960954 0.527853 1.313288 16 1 0 -0.757320 1.838011 1.377212 17 15 0 -0.000042 0.000059 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093287 1.780268 0.000000 4 H 1.093290 1.780250 1.780223 0.000000 5 C 2.965938 3.913824 3.168348 3.167503 0.000000 6 H 3.167803 4.166975 2.980981 3.470840 1.093306 7 H 3.913747 4.761541 4.166908 4.166569 1.093282 8 H 3.168221 4.166783 3.472972 2.980531 1.093287 9 C 2.966066 3.168905 3.167489 3.913840 2.966193 10 H 3.168584 2.982284 3.471855 4.167570 3.913949 11 H 3.913874 4.167770 4.166242 4.761523 3.168180 12 H 3.167756 3.472552 2.979892 4.166350 3.168516 13 C 2.966268 3.168134 3.913880 3.169015 2.966121 14 H 3.168124 3.471409 4.167115 2.981708 3.168643 15 H 3.913984 4.167193 4.761397 4.167458 3.167937 16 H 3.168809 2.981500 4.167181 3.473877 3.913847 17 P 1.816369 2.418437 2.418142 2.418323 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780242 1.780240 0.000000 9 C 3.168671 3.168202 3.913864 0.000000 10 H 4.167503 4.166922 4.761451 1.093292 0.000000 11 H 3.472492 2.980980 4.166871 1.093288 1.780232 12 H 2.981831 3.472447 4.167270 1.093287 1.780246 13 C 3.913920 3.168555 3.167895 2.966191 3.168132 14 H 4.167251 3.473199 2.981214 3.913959 4.166818 15 H 4.166959 2.981166 3.471357 3.168729 3.472601 16 H 4.761501 4.167107 4.166855 3.167940 2.980648 17 P 2.418399 2.418360 2.418232 1.816368 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780224 0.000000 13 C 3.168737 3.913874 0.000000 14 H 4.167626 4.761479 1.093295 0.000000 15 H 2.982134 4.167495 1.093296 1.780220 0.000000 16 H 3.472318 4.166628 1.093285 1.780251 1.780263 17 P 2.418378 2.418225 1.816365 2.418356 2.418300 16 17 16 H 0.000000 17 P 2.418252 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092149 3.3091218 3.3087678 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810114135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=48791460. 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) = -500.827045126 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80825 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63375 -0.60227 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11007 -0.11005 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04127 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00637 0.00638 0.00638 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19722 0.19723 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29673 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46736 0.46737 0.46742 0.47404 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57686 0.57689 0.57696 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69735 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71623 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81614 0.81615 0.81618 1.09564 Alpha virt. eigenvalues -- 1.09568 1.09580 1.22825 1.22825 1.22826 Alpha virt. eigenvalues -- 1.23838 1.30723 1.30725 1.50570 1.50575 Alpha virt. eigenvalues -- 1.50586 1.75111 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88007 1.88008 Alpha virt. eigenvalues -- 1.88009 1.93272 1.93273 1.93274 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14680 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19107 2.19108 2.19110 2.19408 2.19410 Alpha virt. eigenvalues -- 2.41967 2.47510 2.47510 2.47511 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65369 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67390 2.95829 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00657 3.22459 3.22460 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25157 3.25159 3.25159 3.34976 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.05680 -0.03906 -0.26730 0.95379 2 2S 0.00007 -0.00279 -0.00193 -0.01331 0.04830 3 2PX -0.00006 0.00004 -0.00002 0.00009 -0.00026 4 2PY -0.00005 0.00004 0.00004 0.00006 -0.00021 5 2PZ 0.00005 0.00002 -0.00002 -0.00009 0.00021 6 3S 0.00069 0.00035 0.00037 0.00301 -0.01626 7 3PX 0.00005 0.00023 0.00027 0.00050 0.00155 8 3PY 0.00004 0.00014 -0.00003 0.00048 0.00128 9 3PZ -0.00004 -0.00039 -0.00005 -0.00036 -0.00126 10 4XX -0.00006 0.00049 0.00040 0.00242 -0.00871 11 4YY -0.00003 0.00049 0.00032 0.00244 -0.00865 12 4ZZ -0.00003 0.00055 0.00034 0.00241 -0.00865 13 4XY -0.00008 -0.00004 -0.00001 0.00000 -0.00017 14 4XZ 0.00008 -0.00001 -0.00001 0.00002 0.00017 15 4YZ 0.00007 0.00000 0.00003 0.00000 0.00014 16 2 H 1S -0.00007 0.00000 0.00002 0.00009 -0.00008 17 2S -0.00033 0.00028 -0.00019 -0.00117 0.00160 18 3PX 0.00002 -0.00005 -0.00002 0.00002 0.00009 19 3PY 0.00003 -0.00005 0.00002 0.00000 0.00014 20 3PZ 0.00001 0.00001 -0.00001 -0.00005 0.00016 21 3 H 1S -0.00007 0.00004 0.00004 0.00007 -0.00008 22 2S -0.00033 -0.00057 -0.00067 -0.00074 0.00165 23 3PX 0.00003 0.00005 0.00004 -0.00004 0.00014 24 3PY -0.00001 0.00002 0.00002 0.00003 -0.00017 25 3PZ -0.00002 0.00000 -0.00005 0.00001 -0.00007 26 4 H 1S -0.00007 0.00004 -0.00001 0.00008 -0.00008 27 2S -0.00033 -0.00059 0.00037 -0.00093 0.00164 28 3PX 0.00000 0.00002 -0.00002 0.00004 -0.00014 29 3PY 0.00002 0.00005 -0.00003 -0.00002 0.00009 30 3PZ -0.00003 -0.00001 0.00006 0.00001 -0.00015 31 5 C 1S 0.00000 0.96188 0.06562 0.20622 0.11780 32 2S 0.00007 0.04859 0.00335 0.01057 0.00614 33 2PX 0.00004 0.00019 -0.00002 0.00006 -0.00001 34 2PY 0.00006 0.00027 0.00005 0.00005 0.00001 35 2PZ 0.00005 0.00025 0.00000 0.00001 0.00004 36 3S 0.00069 -0.01558 -0.00127 -0.00439 -0.00319 37 3PX -0.00003 -0.00073 -0.00001 -0.00071 -0.00056 38 3PY -0.00005 -0.00107 -0.00035 -0.00091 -0.00088 39 3PZ -0.00004 -0.00098 -0.00012 -0.00068 -0.00093 40 4XX -0.00002 -0.00870 -0.00062 -0.00184 -0.00107 41 4YY -0.00007 -0.00878 -0.00056 -0.00189 -0.00111 42 4ZZ -0.00005 -0.00874 -0.00062 -0.00191 -0.00105 43 4XY -0.00007 -0.00012 -0.00002 -0.00003 -0.00007 44 4XZ -0.00006 -0.00011 -0.00004 -0.00005 -0.00005 45 4YZ -0.00009 -0.00016 -0.00001 -0.00009 -0.00006 46 6 H 1S -0.00007 -0.00011 0.00003 0.00000 0.00004 47 2S -0.00033 0.00189 -0.00042 0.00040 -0.00036 48 3PX 0.00001 0.00018 0.00001 0.00005 0.00002 49 3PY -0.00003 -0.00011 -0.00005 0.00001 -0.00006 50 3PZ -0.00002 -0.00006 -0.00006 -0.00001 -0.00002 51 7 H 1S -0.00007 -0.00011 0.00000 0.00004 0.00001 52 2S -0.00033 0.00196 -0.00001 -0.00039 0.00022 53 3PX -0.00003 -0.00012 -0.00004 -0.00007 0.00000 54 3PY -0.00003 -0.00009 0.00001 -0.00008 0.00001 55 3PZ 0.00000 0.00016 0.00000 0.00002 0.00004 56 8 H 1S -0.00007 -0.00011 -0.00003 0.00001 0.00004 57 2S -0.00033 0.00186 0.00062 0.00021 -0.00038 58 3PX -0.00002 -0.00009 0.00002 0.00000 -0.00006 59 3PY 0.00000 0.00014 0.00004 0.00004 0.00001 60 3PZ -0.00003 -0.00014 0.00005 -0.00005 -0.00005 61 9 C 1S 0.00000 -0.18735 0.80670 0.52136 0.16804 62 2S 0.00007 -0.00937 0.04072 0.02646 0.00867 63 2PX -0.00004 0.00006 -0.00018 -0.00007 -0.00005 64 2PY 0.00004 -0.00001 0.00018 0.00010 0.00001 65 2PZ -0.00006 0.00009 -0.00024 -0.00017 -0.00003 66 3S 0.00069 0.00239 -0.01286 -0.00932 -0.00397 67 3PX 0.00003 0.00009 0.00061 0.00070 0.00082 68 3PY -0.00003 -0.00029 -0.00062 -0.00080 -0.00064 69 3PZ 0.00005 0.00013 0.00079 0.00133 0.00102 70 4XX -0.00002 0.00169 -0.00729 -0.00474 -0.00149 71 4YY -0.00002 0.00173 -0.00729 -0.00472 -0.00153 72 4ZZ -0.00009 0.00168 -0.00740 -0.00477 -0.00158 73 4XY 0.00006 -0.00002 0.00006 0.00009 0.00004 74 4XZ -0.00008 -0.00001 -0.00011 -0.00012 -0.00005 75 4YZ 0.00008 -0.00003 0.00011 0.00010 0.00008 76 10 H 1S -0.00007 0.00002 -0.00011 -0.00003 0.00004 77 2S -0.00033 -0.00004 0.00185 0.00073 -0.00029 78 3PX 0.00002 -0.00005 0.00004 0.00008 0.00003 79 3PY 0.00001 -0.00002 0.00015 0.00010 0.00003 80 3PZ 0.00003 -0.00007 0.00007 0.00006 0.00007 81 11 H 1S -0.00007 0.00006 -0.00011 -0.00001 0.00001 82 2S -0.00033 -0.00081 0.00177 0.00037 0.00034 83 3PX -0.00001 0.00003 -0.00015 -0.00009 -0.00005 84 3PY -0.00002 0.00001 -0.00006 -0.00011 0.00000 85 3PZ 0.00003 0.00003 0.00007 0.00009 -0.00001 86 12 H 1S -0.00007 0.00006 -0.00008 -0.00005 0.00004 87 2S -0.00033 -0.00088 0.00137 0.00116 -0.00024 88 3PX 0.00003 0.00003 0.00014 0.00006 0.00004 89 3PY -0.00003 0.00001 -0.00012 -0.00003 -0.00007 90 3PZ 0.00000 0.00005 -0.00009 -0.00009 -0.00001 91 13 C 1S 0.00000 -0.14952 -0.57383 0.77469 0.18474 92 2S 0.00007 -0.00746 -0.02890 0.03924 0.00951 93 2PX 0.00006 -0.00002 -0.00018 0.00022 0.00002 94 2PY -0.00005 0.00007 0.00017 -0.00017 -0.00006 95 2PZ -0.00004 0.00006 0.00007 -0.00015 -0.00001 96 3S 0.00069 0.00180 0.00873 -0.01328 -0.00423 97 3PX -0.00005 -0.00035 0.00033 -0.00139 -0.00094 98 3PY 0.00004 0.00012 -0.00032 0.00114 0.00100 99 3PZ 0.00003 0.00003 -0.00006 0.00088 0.00054 100 4XX -0.00007 0.00139 0.00522 -0.00708 -0.00173 101 4YY -0.00005 0.00133 0.00520 -0.00708 -0.00166 102 4ZZ -0.00001 0.00134 0.00520 -0.00697 -0.00167 103 4XY 0.00010 -0.00001 -0.00006 0.00018 0.00007 104 4XZ 0.00007 0.00000 -0.00007 0.00009 0.00007 105 4YZ -0.00006 -0.00003 0.00006 -0.00009 -0.00005 106 14 H 1S -0.00007 0.00006 0.00007 -0.00008 0.00003 107 2S -0.00033 -0.00082 -0.00092 0.00158 -0.00022 108 3PX -0.00003 -0.00001 0.00008 -0.00004 -0.00006 109 3PY 0.00002 0.00004 -0.00007 0.00006 0.00003 110 3PZ -0.00001 0.00003 0.00010 -0.00016 -0.00004 111 15 H 1S -0.00007 0.00005 0.00010 -0.00004 0.00000 112 2S -0.00033 -0.00072 -0.00156 0.00098 0.00038 113 3PX -0.00003 0.00000 0.00002 -0.00014 0.00000 114 3PY 0.00000 0.00004 0.00010 -0.00011 -0.00005 115 3PZ 0.00002 0.00003 -0.00005 0.00011 0.00001 116 16 H 1S -0.00007 0.00001 0.00010 -0.00006 0.00004 117 2S -0.00033 0.00005 -0.00148 0.00134 -0.00025 118 3PX 0.00000 0.00001 -0.00009 0.00012 0.00001 119 3PY 0.00003 -0.00006 -0.00004 0.00012 0.00005 120 3PZ 0.00002 -0.00005 -0.00007 0.00009 0.00007 121 17 P 1S 0.99624 0.00000 0.00000 -0.00001 -0.00001 122 2S 0.01418 -0.00010 -0.00004 -0.00021 -0.00024 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 -0.00032 -0.00015 -0.00069 -0.00080 127 3PX 0.00000 -0.00020 0.00032 -0.00024 0.00023 128 3PY 0.00000 -0.00030 -0.00035 -0.00003 0.00021 129 3PZ 0.00000 -0.00032 0.00015 0.00031 -0.00017 130 4S 0.00415 0.00454 0.00207 0.00986 0.01137 131 4PX 0.00000 -0.00106 0.00168 -0.00126 0.00121 132 4PY 0.00000 -0.00155 -0.00185 -0.00014 0.00107 133 4PZ 0.00000 -0.00170 0.00079 0.00164 -0.00089 134 5XX 0.00946 -0.00007 -0.00004 -0.00014 -0.00015 135 5YY 0.00946 -0.00006 -0.00003 -0.00014 -0.00016 136 5ZZ 0.00946 -0.00006 -0.00001 -0.00014 -0.00016 137 5XY 0.00000 0.00003 0.00000 -0.00003 0.00002 138 5XZ 0.00000 0.00002 0.00003 0.00001 -0.00002 139 5YZ 0.00000 0.00003 -0.00003 0.00001 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -6.80825 -4.96980 -4.96980 -4.96980 -0.99276 1 1 C 1S -0.00007 -0.00007 0.00009 -0.00004 -0.07889 2 2S 0.00007 0.00071 -0.00090 0.00040 0.14682 3 2PX 0.00034 0.00019 -0.00052 0.00016 -0.03050 4 2PY 0.00028 0.00039 -0.00030 0.00001 -0.02512 5 2PZ -0.00028 -0.00030 0.00024 -0.00032 0.02510 6 3S -0.00138 -0.00295 0.00377 -0.00167 0.13653 7 3PX -0.00085 0.00017 -0.00057 0.00016 -0.01409 8 3PY -0.00070 0.00044 -0.00030 -0.00002 -0.01160 9 3PZ 0.00070 -0.00032 0.00023 -0.00037 0.01161 10 4XX -0.00009 0.00006 0.00050 -0.00005 -0.00063 11 4YY -0.00012 -0.00040 0.00011 0.00015 -0.00193 12 4ZZ -0.00012 -0.00017 0.00004 -0.00039 -0.00193 13 4XY 0.00007 -0.00016 0.00025 0.00001 0.00382 14 4XZ -0.00007 0.00013 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0.00021 0.00001 0.00002 138 5XZ -0.00004 -0.00001 0.00000 0.00002 0.00000 139 5YZ 0.00002 -0.00001 0.00001 0.00000 0.00002 106 107 108 109 110 106 14 H 1S 0.20911 107 2S 0.08934 0.09545 108 3PX 0.00000 0.00000 0.00025 109 3PY 0.00000 0.00000 0.00000 0.00024 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 111 15 H 1S -0.00032 -0.00390 0.00001 0.00003 0.00005 112 2S -0.00390 -0.00885 0.00003 0.00006 0.00012 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00010 0.00000 0.00000 0.00000 115 3PZ 0.00006 0.00014 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00003 0.00001 0.00006 117 2S -0.00390 -0.00885 0.00004 0.00003 0.00014 118 3PX 0.00004 0.00010 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00006 0.00014 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 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0.00004 0.00016 0.00001 118 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00007 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00002 0.00001 0.00000 127 3PX -0.00080 -0.00672 0.00008 0.00003 0.00004 128 3PY -0.00018 -0.00078 0.00001 -0.00001 0.00000 129 3PZ -0.00032 -0.00291 0.00005 0.00001 0.00001 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00080 0.00077 0.00001 0.00003 0.00005 132 4PY -0.00178 -0.00274 -0.00002 -0.00002 -0.00001 133 4PZ 0.00100 0.00132 0.00006 0.00001 0.00000 134 5XX 0.00011 0.00067 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00049 0.00000 0.00000 0.00000 136 5ZZ 0.00002 0.00028 0.00000 0.00000 0.00000 137 5XY -0.00003 -0.00028 0.00000 0.00000 0.00000 138 5XZ 0.00013 0.00054 0.00001 0.00000 0.00000 139 5YZ -0.00001 -0.00011 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.20911 117 2S 0.08934 0.09546 118 3PX 0.00000 0.00000 0.00022 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00000 127 3PX -0.00029 -0.00142 0.00000 0.00002 0.00001 128 3PY -0.00067 -0.00582 0.00004 0.00005 0.00004 129 3PZ -0.00033 -0.00317 0.00002 0.00004 0.00001 130 4S -0.00215 -0.00431 0.00003 -0.00002 -0.00002 131 4PX -0.00248 -0.00385 -0.00002 -0.00003 -0.00002 132 4PY 0.00119 0.00142 0.00004 0.00000 0.00005 133 4PZ 0.00131 0.00177 0.00002 0.00006 0.00000 134 5XX -0.00003 -0.00065 0.00000 0.00000 0.00000 135 5YY 0.00009 0.00069 0.00000 0.00000 0.00000 136 5ZZ 0.00003 0.00040 0.00000 0.00000 0.00000 137 5XY -0.00003 -0.00029 0.00000 0.00000 0.00000 138 5XZ -0.00001 -0.00014 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00060 0.00000 0.00001 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28869 123 2PX 0.00000 0.00000 2.04480 124 2PY 0.00000 0.00000 0.00000 2.04480 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 126 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03922 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91164 127 3PX 0.00000 0.51057 128 3PY 0.00000 0.00000 0.51057 129 3PZ 0.00000 0.00000 0.00000 0.51056 130 4S 0.19964 0.00000 0.00000 0.00000 0.08839 131 4PX 0.00000 0.05785 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05786 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05787 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04361 132 4PY 0.00000 0.04360 133 4PZ 0.00000 0.00000 0.04362 134 5XX 0.00000 0.00000 0.00000 0.00729 135 5YY 0.00000 0.00000 0.00000 -0.00059 0.00683 136 5ZZ 0.00000 0.00000 0.00000 -0.00086 -0.00071 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00764 137 5XY 0.00000 0.01558 138 5XZ 0.00000 0.00000 0.01450 139 5YZ 0.00000 0.00000 0.00000 0.01512 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.70421 4 2PY 0.71526 5 2PZ 0.71522 6 3S 0.69083 7 3PX 0.33296 8 3PY 0.34559 9 3PZ 0.34567 10 4XX -0.01054 11 4YY -0.01103 12 4ZZ -0.01069 13 4XY 0.00724 14 4XZ 0.00656 15 4YZ 0.00700 16 2 H 1S 0.51537 17 2S 0.27859 18 3PX 0.00372 19 3PY 0.00502 20 3PZ 0.00408 21 3 H 1S 0.51538 22 2S 0.27859 23 3PX 0.00528 24 3PY 0.00419 25 3PZ 0.00336 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00350 29 3PY 0.00378 30 3PZ 0.00554 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.72193 34 2PY 0.70272 35 2PZ 0.71000 36 3S 0.69084 37 3PX 0.35334 38 3PY 0.33128 39 3PZ 0.33964 40 4XX -0.01100 41 4YY -0.01070 42 4ZZ -0.01057 43 4XY 0.00722 44 4XZ 0.00661 45 4YZ 0.00695 46 6 H 1S 0.51536 47 2S 0.27858 48 3PX 0.00470 49 3PY 0.00472 50 3PZ 0.00341 51 7 H 1S 0.51537 52 2S 0.27857 53 3PX 0.00484 54 3PY 0.00423 55 3PZ 0.00375 56 8 H 1S 0.51538 57 2S 0.27857 58 3PX 0.00376 59 3PY 0.00348 60 3PZ 0.00559 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71943 64 2PY 0.71981 65 2PZ 0.69544 66 3S 0.69082 67 3PX 0.35045 68 3PY 0.35086 69 3PZ 0.32290 70 4XX -0.01094 71 4YY -0.01114 72 4ZZ -0.01011 73 4XY 0.00735 74 4XZ 0.00649 75 4YZ 0.00688 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00359 79 3PY 0.00456 80 3PZ 0.00467 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00446 84 3PY 0.00408 85 3PZ 0.00428 86 12 H 1S 0.51538 87 2S 0.27859 88 3PX 0.00513 89 3PY 0.00456 90 3PZ 0.00314 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.70066 94 2PY 0.70847 95 2PZ 0.72556 96 3S 0.69083 97 3PX 0.32888 98 3PY 0.33790 99 3PZ 0.35744 100 4XX -0.01043 101 4YY -0.01086 102 4ZZ -0.01092 103 4XY 0.00724 104 4XZ 0.00651 105 4YZ 0.00699 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00393 109 3PY 0.00385 110 3PZ 0.00504 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00505 114 3PY 0.00376 115 3PZ 0.00402 116 16 H 1S 0.51538 117 2S 0.27858 118 3PX 0.00335 119 3PY 0.00508 120 3PZ 0.00439 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21057 127 3PX 0.79626 128 3PY 0.79626 129 3PZ 0.79625 130 4S 0.14953 131 4PX 0.13210 132 4PY 0.13210 133 4PZ 0.13214 134 5XX 0.00281 135 5YY 0.00171 136 5ZZ 0.00362 137 5XY 0.05739 138 5XZ 0.05359 139 5YZ 0.05577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135732 0.377510 0.377524 0.377517 -0.032278 -0.001795 2 H 0.377510 0.484061 -0.016360 -0.016361 0.001668 0.000006 3 H 0.377524 -0.016360 0.484075 -0.016360 -0.001794 0.000785 4 H 0.377517 -0.016361 -0.016360 0.484048 -0.001801 -0.000138 5 C -0.032278 0.001668 -0.001794 -0.001801 5.135673 0.377506 6 H -0.001795 0.000006 0.000785 -0.000138 0.377506 0.484053 7 H 0.001669 -0.000029 0.000006 0.000006 0.377531 -0.016354 8 H -0.001795 0.000006 -0.000137 0.000786 0.377490 -0.016365 9 C -0.032274 -0.001791 -0.001799 0.001668 -0.032264 -0.001795 10 H -0.001791 0.000783 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 -0.000137 12 H -0.001800 -0.000137 0.000787 0.000006 -0.001795 0.000784 13 C -0.032268 -0.001794 0.001668 -0.001792 -0.032265 0.001668 14 H -0.001796 -0.000138 0.000006 0.000784 -0.001794 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001797 0.000006 16 H -0.001793 0.000785 0.000006 -0.000137 0.001668 -0.000029 17 P 0.345242 -0.021442 -0.021446 -0.021422 0.345333 -0.021433 7 8 9 10 11 12 1 C 0.001669 -0.001795 -0.032274 -0.001791 0.001668 -0.001800 2 H -0.000029 0.000006 -0.001791 0.000783 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001799 -0.000137 0.000006 0.000787 4 H 0.000006 0.000786 0.001668 0.000006 -0.000029 0.000006 5 C 0.377531 0.377490 -0.032264 0.001668 -0.001796 -0.001795 6 H -0.016354 -0.016365 -0.001795 0.000006 -0.000137 0.000784 7 H 0.484039 -0.016359 -0.001796 0.000006 0.000786 -0.000137 8 H -0.016359 0.484077 0.001668 -0.000029 0.000006 0.000006 9 C -0.001796 0.001668 5.135643 0.377524 0.377516 0.377504 10 H 0.000006 -0.000029 0.377524 0.484064 -0.016364 -0.016361 11 H 0.000786 0.000006 0.377516 -0.016364 0.484066 -0.016360 12 H -0.000137 0.000006 0.377504 -0.016361 -0.016360 0.484073 13 C -0.001794 -0.001798 -0.032262 -0.001797 -0.001792 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000138 -0.001793 -0.000137 0.000783 0.000006 16 H 0.000006 0.000006 -0.001798 0.000787 -0.000137 0.000006 17 P -0.021455 -0.021432 0.345293 -0.021453 -0.021442 -0.021430 13 14 15 16 17 1 C -0.032268 -0.001796 0.001668 -0.001793 0.345242 2 H -0.001794 -0.000138 0.000006 0.000785 -0.021442 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021446 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021422 5 C -0.032265 -0.001794 -0.001797 0.001668 0.345333 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021433 7 H -0.001794 -0.000137 0.000785 0.000006 -0.021455 8 H -0.001798 0.000785 -0.000138 0.000006 -0.021432 9 C -0.032262 0.001668 -0.001793 -0.001798 0.345293 10 H -0.001797 0.000006 -0.000137 0.000787 -0.021453 11 H -0.001792 0.000006 0.000783 -0.000137 -0.021442 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021430 13 C 5.135694 0.377523 0.377507 0.377516 0.345252 14 H 0.377523 0.484051 -0.016361 -0.016363 -0.021436 15 H 0.377507 -0.016361 0.484059 -0.016358 -0.021433 16 H 0.377516 -0.016363 -0.016358 0.484065 -0.021446 17 P 0.345252 -0.021436 -0.021433 -0.021446 13.151030 Mulliken charges: 1 1 C -0.510940 2 H 0.193223 3 H 0.193200 4 H 0.193213 5 C -0.510955 6 H 0.193226 7 H 0.193228 8 H 0.193224 9 C -0.510913 10 H 0.193221 11 H 0.193216 12 H 0.193212 13 C -0.510935 14 H 0.193220 15 H 0.193223 16 H 0.193218 17 P 0.725119 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068696 5 C 0.068723 9 C 0.068735 13 C 0.068726 17 P 0.725119 Electronic spatial extent (au): = 603.1059 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2635 YY= -31.2642 ZZ= -31.2634 XY= -0.0006 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0005 ZZ= 0.0003 XY= -0.0006 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0575 YYY= -0.0658 ZZZ= 0.2292 XYY= -0.4013 XXY= 0.6797 XXZ= 0.0253 XZZ= 0.4601 YZZ= -0.6170 YYZ= -0.2577 XYZ= -1.8133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.4483 YYYY= -246.1293 ZZZZ= -244.9211 XXXY= -1.0816 XXXZ= -3.6825 YYYX= 0.6843 YYYZ= 2.7030 ZZZX= 3.7283 ZZZY= -2.4459 XXYY= -74.4751 XXZZ= -75.7356 YYZZ= -75.0041 XXYZ= -0.2639 YYXZ= -0.0397 ZZXY= 0.4160 N-N= 2.626810114135D+02 E-N=-1.693579262868D+03 KE= 4.978542969325D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342835 106.043707 2 O -10.376121 15.881708 3 O -10.376117 15.881654 4 O -10.376114 15.881953 5 O -10.376106 15.882056 6 O -6.808254 15.682452 7 O -4.969797 14.704866 8 O -4.969797 14.704868 9 O -4.969796 14.704869 10 O -0.992756 1.499404 11 O -0.890863 1.374174 12 O -0.890862 1.374172 13 O -0.890848 1.374196 14 O -0.733005 1.627654 15 O -0.633760 1.029735 16 O -0.633757 1.029767 17 O -0.633747 1.029739 18 O -0.602270 0.965634 19 O -0.602261 0.965668 20 O -0.578765 1.048143 21 O -0.578763 1.048144 22 O -0.578760 1.048147 23 O -0.539291 1.381480 24 O -0.539286 1.381473 25 O -0.539280 1.381487 26 V -0.110066 1.504266 27 V -0.110049 1.504119 28 V -0.110030 1.504098 29 V -0.101537 0.893032 30 V -0.050976 2.726493 31 V -0.041294 0.829328 32 V -0.041273 0.829356 33 V -0.038253 0.862975 34 V -0.038244 0.862946 35 V -0.038229 0.862928 36 V 0.006372 1.143463 37 V 0.006376 1.143534 38 V 0.006382 1.143606 39 V 0.025562 1.012194 40 V 0.025573 1.012223 41 V 0.025575 1.012227 42 V 0.197220 1.952138 43 V 0.197230 1.952106 44 V 0.197238 1.952109 45 V 0.247596 1.735052 46 V 0.247618 1.735073 47 V 0.296731 1.650437 48 V 0.435770 1.924912 49 V 0.435790 1.925247 50 V 0.435805 1.925195 51 V 0.467361 1.878362 52 V 0.467375 1.878371 53 V 0.467416 1.878649 54 V 0.474036 1.859531 55 V 0.569669 1.890912 56 V 0.569679 1.890944 57 V 0.576860 1.779491 58 V 0.576892 1.779468 59 V 0.576958 1.779525 60 V 0.685455 2.264798 61 V 0.685472 2.265018 62 V 0.685487 2.265038 63 V 0.697351 2.477546 64 V 0.697376 2.477503 65 V 0.697380 2.477504 66 V 0.711066 2.552105 67 V 0.716200 2.657991 68 V 0.716213 2.657870 69 V 0.716230 2.657876 70 V 0.741093 2.422246 71 V 0.741102 2.422186 72 V 0.816145 2.752776 73 V 0.816151 2.752767 74 V 0.816178 2.752744 75 V 1.095643 2.254608 76 V 1.095679 2.254658 77 V 1.095797 2.254801 78 V 1.228248 2.454548 79 V 1.228251 2.454553 80 V 1.228255 2.454556 81 V 1.238381 2.314788 82 V 1.307234 2.554027 83 V 1.307251 2.554055 84 V 1.505695 2.729247 85 V 1.505751 2.729320 86 V 1.505858 2.729449 87 V 1.751113 3.728115 88 V 1.852316 2.841557 89 V 1.852317 2.841546 90 V 1.852317 2.841549 91 V 1.853296 2.835621 92 V 1.874337 3.113406 93 V 1.874344 3.113416 94 V 1.880065 3.197176 95 V 1.880075 3.197197 96 V 1.880086 3.197209 97 V 1.932722 3.277251 98 V 1.932734 3.277252 99 V 1.932737 3.277263 100 V 1.965382 3.591632 101 V 1.965389 3.591684 102 V 1.965399 3.591712 103 V 2.146799 3.208583 104 V 2.146811 3.208599 105 V 2.146832 3.208618 106 V 2.191071 3.327918 107 V 2.191080 3.327944 108 V 2.191098 3.327990 109 V 2.194081 3.379231 110 V 2.194100 3.379258 111 V 2.419667 3.507189 112 V 2.475097 3.540470 113 V 2.475099 3.540486 114 V 2.475111 3.540494 115 V 2.611362 3.783958 116 V 2.611364 3.783954 117 V 2.653655 3.780591 118 V 2.653668 3.780606 119 V 2.653687 3.780627 120 V 2.673872 3.825379 121 V 2.673878 3.825390 122 V 2.673904 3.825416 123 V 2.958286 5.191215 124 V 3.006545 4.925790 125 V 3.006547 4.925796 126 V 3.006565 4.925818 127 V 3.224591 5.073286 128 V 3.224603 5.073292 129 V 3.224607 5.073294 130 V 3.243346 5.076157 131 V 3.243351 5.076170 132 V 3.251573 5.055272 133 V 3.251592 5.055286 134 V 3.251595 5.055286 135 V 3.349762 10.516713 136 V 4.262496 9.986738 137 V 4.273416 10.005130 138 V 4.273425 10.005137 139 V 4.273467 10.005214 Total kinetic energy from orbitals= 4.978542969325D+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: p+ MO Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25525 2 C 1 S Val( 2S) 1.20598 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.27227 -0.32107 6 C 1 px Ryd( 3p) 0.00162 0.48633 7 C 1 py Val( 2p) 1.28689 -0.31505 8 C 1 py Ryd( 3p) 0.00138 0.49183 9 C 1 pz Val( 2p) 1.28686 -0.31505 10 C 1 pz Ryd( 3p) 0.00138 0.49181 11 C 1 dxy Ryd( 3d) 0.00095 2.22487 12 C 1 dxz Ryd( 3d) 0.00090 2.16625 13 C 1 dyz Ryd( 3d) 0.00085 2.23550 14 C 1 dx2y2 Ryd( 3d) 0.00012 1.77476 15 C 1 dz2 Ryd( 3d) 0.00018 1.82608 16 H 2 S Val( 1S) 0.70113 -0.07622 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00014 2.27816 19 H 2 py Ryd( 2p) 0.00020 2.44995 20 H 2 pz Ryd( 2p) 0.00015 2.36774 21 H 3 S Val( 1S) 0.70115 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00022 2.46626 24 H 3 py Ryd( 2p) 0.00015 2.38118 25 H 3 pz Ryd( 2p) 0.00012 2.24846 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00012 2.28319 29 H 4 py Ryd( 2p) 0.00014 2.29898 30 H 4 pz Ryd( 2p) 0.00022 2.51371 31 C 5 S Cor( 1S) 1.99942 -10.25527 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10823 35 C 5 px Val( 2p) 1.29574 -0.31139 36 C 5 px Ryd( 3p) 0.00123 0.49513 37 C 5 py Val( 2p) 1.27032 -0.32188 38 C 5 py Ryd( 3p) 0.00166 0.48561 39 C 5 pz Val( 2p) 1.27994 -0.31790 40 C 5 pz Ryd( 3p) 0.00150 0.48922 41 C 5 dxy Ryd( 3d) 0.00087 2.24990 42 C 5 dxz Ryd( 3d) 0.00080 2.21083 43 C 5 dyz Ryd( 3d) 0.00101 2.17221 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.77385 45 C 5 dz2 Ryd( 3d) 0.00015 1.82061 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.45116 49 H 6 py Ryd( 2p) 0.00019 2.39657 50 H 6 pz Ryd( 2p) 0.00012 2.24808 51 H 7 S Val( 1S) 0.70113 -0.07622 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00019 2.43676 54 H 7 py Ryd( 2p) 0.00016 2.33782 55 H 7 pz Ryd( 2p) 0.00013 2.32130 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00013 2.30421 59 H 8 py Ryd( 2p) 0.00012 2.27966 60 H 8 pz Ryd( 2p) 0.00023 2.51203 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00832 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.29242 -0.31276 66 C 9 px Ryd( 3p) 0.00129 0.49390 67 C 9 py Val( 2p) 1.29292 -0.31255 68 C 9 py Ryd( 3p) 0.00128 0.49408 69 C 9 pz Val( 2p) 1.26067 -0.32586 70 C 9 pz Ryd( 3p) 0.00182 0.48201 71 C 9 dxy Ryd( 3d) 0.00082 2.28731 72 C 9 dxz Ryd( 3d) 0.00089 2.15962 73 C 9 dyz Ryd( 3d) 0.00092 2.19535 74 C 9 dx2y2 Ryd( 3d) 0.00019 1.79771 75 C 9 dz2 Ryd( 3d) 0.00018 1.78744 76 H 10 S Val( 1S) 0.70112 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00013 2.28134 79 H 10 py Ryd( 2p) 0.00017 2.43229 80 H 10 pz Ryd( 2p) 0.00019 2.38224 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00016 2.41930 84 H 11 py Ryd( 2p) 0.00015 2.34096 85 H 11 pz Ryd( 2p) 0.00017 2.33561 86 H 12 S Val( 1S) 0.70114 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00020 2.46821 89 H 12 py Ryd( 2p) 0.00017 2.39915 90 H 12 pz Ryd( 2p) 0.00011 2.22852 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.26757 -0.32301 96 C 13 px Ryd( 3p) 0.00170 0.48459 97 C 13 py Val( 2p) 1.27793 -0.31874 98 C 13 py Ryd( 3p) 0.00153 0.48843 99 C 13 pz Val( 2p) 1.30052 -0.30942 100 C 13 pz Ryd( 3p) 0.00115 0.49693 101 C 13 dxy Ryd( 3d) 0.00108 2.18198 102 C 13 dxz Ryd( 3d) 0.00078 2.20275 103 C 13 dyz Ryd( 3d) 0.00079 2.25442 104 C 13 dx2y2 Ryd( 3d) 0.00006 1.76532 105 C 13 dz2 Ryd( 3d) 0.00029 1.82296 106 H 14 S Val( 1S) 0.70112 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00015 2.29955 109 H 14 py Ryd( 2p) 0.00014 2.29858 110 H 14 pz Ryd( 2p) 0.00019 2.49770 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00021 2.43434 114 H 15 py Ryd( 2p) 0.00013 2.32083 115 H 15 pz Ryd( 2p) 0.00014 2.34068 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00012 2.26076 119 H 16 py Ryd( 2p) 0.00020 2.44790 120 H 16 pz Ryd( 2p) 0.00016 2.38722 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46652 123 P 17 S Val( 3S) 1.03685 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25260 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75042 -0.24741 128 P 17 px Ryd( 4p) 0.00056 0.22892 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75044 -0.24744 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75043 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01128 0.87675 136 P 17 dxz Ryd( 3d) 0.01056 0.85293 137 P 17 dyz Ryd( 3d) 0.01098 0.86660 138 P 17 dx2y2 Ryd( 3d) 0.00481 0.66220 139 P 17 dz2 Ryd( 3d) 0.00533 0.67921 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06024 1.99942 5.05199 0.00883 7.06024 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06023 1.99942 5.05198 0.00882 7.06023 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29781 0.00000 0.70114 0.00104 0.70219 C 9 -1.06023 1.99942 5.05199 0.00882 7.06023 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06024 1.99942 5.05200 0.00882 7.06024 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66705 9.99814 3.28814 0.04667 13.33295 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.3918 0.0137 0.5776 0.0106 0.5130 -0.0135 0.0086 0.0083 0.0152 -0.0041 0.0062 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0115 -0.0156 -0.0104 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5940 0.0131 -0.5272 0.0136 -0.3457 -0.0112 -0.0153 -0.0079 0.0078 -0.0036 -0.0077 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0164 0.0108 0.0101 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4192 0.0159 0.4159 0.0110 -0.6337 -0.0104 -0.0084 0.0146 -0.0106 0.0048 0.0032 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0078 -0.0117 0.0169 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5630 0.0103 -0.4633 0.0085 0.4635 -0.0085 0.0176 -0.0176 -0.0145 0.0034 -0.0020 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5611 -0.0008 0.0000 0.4620 -0.0007 0.0000 -0.4617 0.0006 0.0559 -0.0559 -0.0460 0.0109 -0.0063 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5923 -0.0118 -0.5283 -0.0136 -0.3470 -0.0125 -0.0144 -0.0083 0.0068 0.0070 -0.0077 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0126 0.0148 0.0103 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5644 -0.0087 -0.4656 -0.0138 0.4635 -0.0147 0.0104 -0.0142 -0.0098 0.0027 0.0042 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0150 0.0133 -0.0091 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4210 -0.0091 0.4153 -0.0162 -0.6329 -0.0117 -0.0090 0.0109 -0.0142 -0.0045 0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0116 -0.0077 0.0171 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3906 -0.0072 0.5750 -0.0106 0.5131 -0.0094 0.0151 0.0135 0.0199 -0.0060 0.0008 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3893 0.0006 0.0000 -0.5732 0.0008 0.0000 -0.5113 0.0008 0.0481 0.0429 0.0632 -0.0191 0.0027 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3917 0.0099 0.5757 -0.0124 0.5152 0.0151 0.0105 0.0078 0.0131 -0.0090 -0.0028 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0110 -0.0121 -0.0148 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5634 0.0125 -0.4655 -0.0096 0.4649 0.0153 0.0129 -0.0111 -0.0083 0.0072 -0.0046 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0118 0.0127 -0.0135 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5937 0.0094 -0.5280 -0.0094 -0.3450 0.0175 -0.0133 -0.0120 0.0104 0.0017 0.0000 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0158 0.0142 0.0058 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4193 0.0077 0.4151 -0.0076 -0.6311 0.0116 -0.0117 0.0178 -0.0177 0.0001 0.0087 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4178 -0.0006 0.0000 -0.4137 0.0006 0.0000 0.6290 -0.0009 -0.0373 0.0567 -0.0561 0.0004 0.0277 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4206 -0.0144 0.4172 0.0127 -0.6320 0.0108 -0.0065 0.0109 -0.0114 0.0000 0.0118 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0123 -0.0120 0.0137 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5653 -0.0140 -0.4639 0.0151 0.4643 0.0078 0.0127 -0.0106 -0.0116 -0.0029 -0.0037 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0158 0.0090 -0.0124 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3905 -0.0166 0.5767 0.0122 0.5150 0.0076 0.0119 0.0115 0.0124 0.0008 -0.0016 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0070 -0.0158 -0.0136 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.5916 -0.0108 -0.5267 0.0097 -0.3451 0.0063 -0.0210 -0.0138 0.0122 0.0024 -0.0076 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5896 0.0008 0.0000 0.5249 -0.0007 0.0000 0.3440 -0.0005 -0.0667 -0.0437 0.0389 0.0078 -0.0241 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 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 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 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. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 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 24. (1.99983) CR ( 4) P 17 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 25. (1.99983) CR ( 5) P 17 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0120 0.3914 0.0099 0.3239 -0.0099 -0.3198 0.1001 -0.1012 -0.0831 0.0200 -0.0111 27. (0.00095) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0011 0.0001 0.0046 0.6141 -0.0054 -0.7347 0.0001 0.0098 0.0820 0.1647 -0.1458 -0.1585 0.0517 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0021 0.0002 -0.0028 -0.3877 -0.0025 -0.3349 -0.0060 -0.8090 0.1829 0.0757 0.1472 -0.0106 -0.1486 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0185 -0.4900 0.0152 -0.4033 -0.0153 0.4033 0.2705 -0.2706 -0.2227 0.0530 -0.0306 30. (0.00001) RY*( 5) C 1 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 6.27%)p 1.09( 6.82%)d13.85( 86.91%) 32. (0.00001) RY*( 7) C 1 s( 5.77%)p 1.07( 6.18%)d15.27( 88.05%) 33. (0.00001) RY*( 8) C 1 s( 3.39%)p 1.81( 6.13%)d26.71( 90.48%) 34. (0.00001) RY*( 9) C 1 s( 0.18%)p13.66( 2.48%)d99.99( 97.34%) 35. (0.00001) RY*(10) C 1 s( 0.05%)p43.62( 2.36%)d99.99( 97.58%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1235 -0.0841 0.1585 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.90( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1097 -0.1596 0.1001 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.85( 95.42%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1787 -0.0953 0.0804 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0083 -0.2724 -0.0123 -0.3988 -0.0109 -0.3566 0.0867 0.0772 0.1141 -0.0345 0.0048 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0010 0.0001 0.0058 0.7827 -0.0041 -0.5511 0.0001 0.0205 0.1060 0.1677 -0.1582 0.1268 0.0516 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0025 -0.3410 -0.0034 -0.4556 0.0057 0.7701 -0.1925 0.1182 0.0648 0.0181 0.1659 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0129 0.3400 -0.0189 0.5005 -0.0169 0.4465 0.2330 0.2078 0.3059 -0.0924 0.0129 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 4.67%)p 1.49( 6.95%)d18.92( 88.38%) 54. (0.00001) RY*( 7) C 5 s( 3.41%)p 1.72( 5.87%)d26.58( 90.72%) 55. (0.00001) RY*( 8) C 5 s( 7.01%)p 0.93( 6.50%)d12.34( 86.49%) 56. (0.00001) RY*( 9) C 5 s( 0.56%)p 3.25( 1.81%)d99.99( 97.63%) 57. (0.00001) RY*(10) C 5 s( 0.01%)p99.99( 2.87%)d99.99( 97.12%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1445 0.1173 0.1132 59. (0.00006) RY*( 2) H 6 s( 3.54%)p27.23( 96.46%) 60. (0.00005) RY*( 3) H 6 s( 1.02%)p96.65( 98.98%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0657 0.1216 0.1684 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0755 0.1816 0.0937 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0089 0.2896 -0.0088 -0.2891 0.0134 0.4393 -0.0675 0.1025 -0.1009 0.0008 0.0498 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0010 0.0001 0.0036 0.4809 0.0059 0.8013 0.0016 0.2086 -0.0579 -0.1880 -0.1837 -0.0813 -0.0635 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0013 0.0001 0.0051 0.6861 -0.0019 -0.2505 -0.0046 -0.6193 0.2148 -0.0217 -0.0834 -0.0441 0.1659 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0138 -0.3650 -0.0137 0.3613 0.0208 -0.5493 -0.1805 0.2744 -0.2717 0.0018 0.1343 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 2.88%)p 2.20( 6.33%)d31.53( 90.79%) 76. (0.00001) RY*( 7) C 9 s( 6.07%)p 1.05( 6.39%)d14.41( 87.54%) 77. (0.00001) RY*( 8) C 9 s( 5.51%)p 1.25( 6.87%)d15.91( 87.62%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 79. (0.00001) RY*(10) C 9 s( 1.20%)p 2.98( 3.59%)d79.08( 95.21%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0852 0.1499 -0.1332 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1502 0.0790 -0.1366 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0714 0.0747 -0.1918 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0126 -0.4112 0.0112 0.3643 0.0074 0.2421 -0.1208 -0.0783 0.0701 0.0138 -0.0436 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0011 0.0001 0.0047 0.6386 0.0053 0.7135 0.0001 0.0077 0.0287 -0.1455 -0.1582 0.1893 -0.0110 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0021 0.0001 -0.0021 -0.2814 0.0020 0.2613 -0.0065 -0.8772 0.1650 -0.1587 0.1562 -0.0120 0.0778 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0195 0.5149 0.0173 -0.4585 0.0114 -0.3003 -0.3231 -0.2117 0.1886 0.0376 -0.1165 96. (0.00003) RY*( 5) C 13 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.65%) 97. (0.00000) RY*( 6) C 13 s( 80.89%)p 0.02( 1.80%)d 0.21( 17.31%) 98. (0.00001) RY*( 7) C 13 s( 3.96%)p 1.70( 6.74%)d22.56( 89.30%) 99. (0.00001) RY*( 8) C 13 s( 2.12%)p 2.81( 5.96%)d43.29( 91.92%) 100. (0.00001) RY*( 9) C 13 s( 0.08%)p41.85( 3.45%)d99.99( 96.47%) 101. (0.00000) RY*(10) C 13 s( 0.15%)p 0.50( 0.07%)d99.99( 99.78%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1291 -0.1120 -0.1351 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1192 -0.1721 -0.0605 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1844 -0.1012 -0.0569 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0357 -0.0410 0.0000 0.0225 0.0257 0.0000 0.0972 0.1117 0.9833 -0.0132 0.0058 -0.0765 0.0316 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0057 -0.0065 0.0000 0.1026 0.1180 0.0000 -0.0259 -0.0294 -0.0092 0.9291 0.0015 -0.1574 0.2930 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 0.1144 0.0000 0.0139 0.0162 0.0000 0.0333 0.0385 -0.0093 0.0341 0.9611 -0.1266 -0.1818 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0003 -0.0774 -0.1665 -0.1229 -0.9753 0.0020 118. (0.00448) RY*( 5) P 17 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 0.0001 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 -0.0327 -0.2908 0.1911 0.0301 0.9364 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0002 -0.0002 0.0000 0.0002 -0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0027 0.0000 -0.0116 0.9926 -0.1108 0.0274 -0.0380 0.0087 0.0121 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0417 0.0016 -0.1107 0.0104 0.0241 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0028 -0.0239 -0.1110 -0.0159 0.0226 -0.0325 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.3918 -0.0137 -0.5776 -0.0106 -0.5130 0.0135 -0.0086 -0.0083 -0.0152 0.0041 -0.0062 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0115 0.0156 0.0104 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5940 -0.0131 0.5272 -0.0136 0.3457 0.0112 0.0153 0.0079 -0.0078 0.0036 0.0077 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0164 -0.0108 -0.0101 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4192 -0.0159 -0.4159 -0.0110 0.6337 0.0104 0.0084 -0.0146 0.0106 -0.0048 -0.0032 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0078 0.0117 -0.0169 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.5630 -0.0103 0.4633 -0.0085 -0.4635 0.0085 -0.0176 0.0176 0.0145 -0.0034 0.0020 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.5611 0.0008 0.0000 -0.4620 0.0007 0.0000 0.4617 -0.0006 -0.0559 0.0559 0.0460 -0.0109 0.0063 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5923 0.0118 0.5283 0.0136 0.3470 0.0125 0.0144 0.0083 -0.0068 -0.0070 0.0077 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0126 -0.0148 -0.0103 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5644 0.0087 0.4656 0.0138 -0.4635 0.0147 -0.0104 0.0142 0.0098 -0.0027 -0.0042 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0150 -0.0133 0.0091 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4210 0.0091 -0.4153 0.0162 0.6329 0.0117 0.0090 -0.0109 0.0142 0.0045 -0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0116 0.0077 -0.0171 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3906 0.0072 -0.5750 0.0106 -0.5131 0.0094 -0.0151 -0.0135 -0.0199 0.0060 -0.0008 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.3893 -0.0006 0.0000 0.5732 -0.0008 0.0000 0.5113 -0.0008 -0.0481 -0.0429 -0.0632 0.0191 -0.0027 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3917 -0.0099 -0.5757 0.0124 -0.5152 -0.0151 -0.0105 -0.0078 -0.0131 0.0090 0.0028 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0110 0.0121 0.0148 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5634 -0.0125 0.4655 0.0096 -0.4649 -0.0153 -0.0129 0.0111 0.0083 -0.0072 0.0046 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0118 -0.0127 0.0135 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5937 -0.0094 0.5280 0.0094 0.3450 -0.0175 0.0133 0.0120 -0.0104 -0.0017 0.0000 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0158 -0.0142 -0.0058 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4193 -0.0077 -0.4151 0.0076 0.6311 -0.0116 0.0117 -0.0178 0.0177 -0.0001 -0.0087 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4178 0.0006 0.0000 0.4137 -0.0006 0.0000 -0.6290 0.0009 0.0373 -0.0567 0.0561 -0.0004 -0.0277 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4206 0.0144 -0.4172 -0.0127 0.6320 -0.0108 0.0065 -0.0109 0.0114 0.0000 -0.0118 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0123 0.0120 -0.0137 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5653 0.0140 0.4639 -0.0151 -0.4643 -0.0078 -0.0127 0.0106 0.0116 0.0029 0.0037 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0158 -0.0090 0.0124 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3905 0.0166 -0.5767 -0.0122 -0.5150 -0.0076 -0.0119 -0.0115 -0.0124 -0.0008 0.0016 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0070 0.0158 0.0136 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.5916 0.0108 0.5267 -0.0097 0.3451 -0.0063 0.0210 0.0138 -0.0122 -0.0024 0.0076 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.5896 -0.0008 0.0000 -0.5249 0.0007 0.0000 -0.3440 0.0005 0.0667 0.0437 -0.0389 -0.0078 0.0241 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 54.0 55.7 55.0 55.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 113.7 318.8 114.2 319.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 137.2 134.7 137.6 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 113.8 317.9 114.4 317.0 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 58.0 219.6 59.0 219.9 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 137.1 135.9 137.7 137.1 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 53.2 55.4 52.5 54.5 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 57.3 219.9 56.6 220.8 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 113.1 318.3 112.1 318.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 136.5 135.3 135.5 135.3 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 57.5 218.9 57.2 217.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 53.4 56.3 53.2 57.6 1.0 -- -- -- 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) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.51 10.49 0.066 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.53 10.49 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /120. RY*( 7) P 17 0.64 10.49 0.073 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.57 10.49 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69147 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78613 139(g),131(g),135(g),133(v) 129(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 139(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78613 139(g),135(g),127(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78616 139(g),127(g),131(g),136(v) 126(v),130(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69147 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78615 127(g),135(g),131(g),128(v) 134(v),125(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v),121(v) 18. CR ( 1) C 5 1.99942 -10.25525 58(v),62(v),66(v),122(v) 19. CR ( 1) C 9 1.99942 -10.25525 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 121(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49159 22. CR ( 2) P 17 1.99865 -7.46627 139(g),127(g),135(g),131(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96567 27. RY*( 2) C 1 0.00095 0.65339 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83840 30. RY*( 5) C 1 0.00001 4.05530 31. RY*( 6) C 1 0.00001 2.01369 32. RY*( 7) C 1 0.00001 1.99027 33. RY*( 8) C 1 0.00001 2.07989 34. RY*( 9) C 1 0.00001 1.75308 35. RY*( 10) C 1 0.00001 1.80035 36. RY*( 1) H 2 0.00059 0.56851 37. RY*( 2) H 2 0.00007 2.06283 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81564 40. RY*( 1) H 3 0.00059 0.56870 41. RY*( 2) H 3 0.00007 2.06273 42. RY*( 3) H 3 0.00005 2.14040 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56859 45. RY*( 2) H 4 0.00007 2.06277 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81566 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65372 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83838 52. RY*( 5) C 5 0.00001 4.05535 53. RY*( 6) C 5 0.00001 2.05087 54. RY*( 7) C 5 0.00001 2.05820 55. RY*( 8) C 5 0.00001 1.98018 56. RY*( 9) C 5 0.00001 1.75948 57. RY*( 10) C 5 0.00001 1.78814 58. RY*( 1) H 6 0.00059 0.56851 59. RY*( 2) H 6 0.00006 2.08019 60. RY*( 3) H 6 0.00005 2.12302 61. RY*( 4) H 6 0.00000 2.81563 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06278 64. RY*( 3) H 7 0.00005 2.14041 65. RY*( 4) H 7 0.00000 2.81566 66. RY*( 1) H 8 0.00059 0.56857 67. RY*( 2) H 8 0.00007 2.06282 68. RY*( 3) H 8 0.00005 2.14041 69. RY*( 4) H 8 0.00000 2.81567 70. RY*( 1) C 9 0.00114 0.96571 71. RY*( 2) C 9 0.00094 0.65374 72. RY*( 3) C 9 0.00094 0.65358 73. RY*( 4) C 9 0.00016 0.83836 74. RY*( 5) C 9 0.00001 4.05536 75. RY*( 6) C 9 0.00001 2.11351 76. RY*( 7) C 9 0.00001 1.97609 77. RY*( 8) C 9 0.00001 2.01082 78. RY*( 9) C 9 0.00000 1.80379 79. RY*( 10) C 9 0.00001 1.73276 80. RY*( 1) H 10 0.00059 0.56855 81. RY*( 2) H 10 0.00007 2.06280 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81565 84. RY*( 1) H 11 0.00059 0.56854 85. RY*( 2) H 11 0.00007 2.06280 86. RY*( 3) H 11 0.00005 2.14041 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56859 89. RY*( 2) H 12 0.00007 2.06280 90. RY*( 3) H 12 0.00005 2.14039 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) C 13 0.00114 0.96568 93. RY*( 2) C 13 0.00094 0.65360 94. RY*( 3) C 13 0.00094 0.65361 95. RY*( 4) C 13 0.00016 0.83838 96. RY*( 5) C 13 0.00003 2.13146 97. RY*( 6) C 13 0.00000 3.56318 98. RY*( 7) C 13 0.00001 2.14987 99. RY*( 8) C 13 0.00001 2.18961 100. RY*( 9) C 13 0.00001 1.73036 101. RY*( 10) C 13 0.00000 1.92790 102. RY*( 1) H 14 0.00059 0.56855 103. RY*( 2) H 14 0.00007 2.06278 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56859 107. RY*( 2) H 15 0.00007 2.06277 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81564 110. RY*( 1) H 16 0.00059 0.56860 111. RY*( 2) H 16 0.00007 2.06278 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81566 114. RY*( 1) P 17 0.00546 0.85501 115. RY*( 2) P 17 0.00546 0.85504 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65132 118. RY*( 5) P 17 0.00448 0.65132 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22991 122. RY*( 9) P 17 0.00048 0.22990 123. RY*( 10) P 17 0.00000 3.25260 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27760 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04344 0.03231 128. BD*( 1) C 5 - H 6 0.00439 0.27759 129. BD*( 1) C 5 - H 7 0.00439 0.27763 130. BD*( 1) C 5 - H 8 0.00439 0.27760 131. BD*( 1) C 5 - P 17 0.04344 0.03227 132. BD*( 1) C 9 - H 10 0.00439 0.27761 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27760 135. BD*( 1) C 9 - P 17 0.04345 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27760 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|PJM11| 19-Nov-2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity||p+ MO||1,1|C,0,1.183552,0.974372,-0.974063|H,0,1.681896,1.705782, -0.332199|H,0,1.936481,0.31463,-1.413512|H,0,0.660778,1.502161,-1.7762 03|C,0,-0.821239,-1.208905,-1.078478|H,0,-0.078914,-1.879248,-1.519967 |H,0,-1.535457,-1.80035,-0.499383|H,0,-1.354793,-0.69107,-1.880004|C,0 ,0.881438,-0.87267,1.326961|H,0,1.378382,-0.151478,1.981344|H,0,0.1757 82,-1.462572,1.918014|H,0,1.632776,-1.541145,0.898115|C,0,-1.243816,1. 107228,0.725637|H,0,-1.77869,1.637237,-0.067013|H,0,-1.960954,0.527853 ,1.313288|H,0,-0.75732,1.838011,1.377212|P,0,-0.000042,0.000059,0.0001 12||Version=EM64W-G09RevD.01|HF=-500.8270451|RMSD=4.532e-009|Dipole=-0 .0000457,-0.0000546,0.0000337|Quadrupole=0.0001509,-0.0003824,0.000231 6,-0.0004773,0.0000024,0.0001215|PG=C01 [X(C4H12P1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 13:53:12 2014.