Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88679/Gau-16436.inp" -scrdir="/home/scan-user-1/run/88679/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16437. 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: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6614290.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- [P(CH3)4]+ MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.23206 1.27322 -0.40321 H 0.73071 2.17677 -0.76028 H 1.81847 1.51921 0.48609 H 1.90471 0.90676 -1.18334 C -1.10898 0.61969 1.29917 H -1.62217 1.52033 0.95159 H -1.85328 -0.14165 1.54735 H -0.53326 0.86121 2.19664 C -0.9695 -0.39677 -1.48455 H -0.30955 -0.77054 -2.27202 H -1.71365 -1.1627 -1.25019 H -1.48182 0.49952 -1.84419 C 0.84637 -1.49625 0.58865 H 1.43255 -1.26546 1.48218 H 0.11183 -2.268 0.834 H 1.5151 -1.87453 -0.18908 P 0.00005 -0.00002 0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232056 1.273222 -0.403210 2 1 0 0.730705 2.176773 -0.760284 3 1 0 1.818466 1.519208 0.486094 4 1 0 1.904712 0.906758 -1.183338 5 6 0 -1.108980 0.619695 1.299167 6 1 0 -1.622168 1.520332 0.951591 7 1 0 -1.853283 -0.141648 1.547354 8 1 0 -0.533261 0.861208 2.196637 9 6 0 -0.969498 -0.396768 -1.484547 10 1 0 -0.309548 -0.770541 -2.272022 11 1 0 -1.713651 -1.162698 -1.250188 12 1 0 -1.481818 0.499518 -1.844190 13 6 0 0.846367 -1.496250 0.588647 14 1 0 1.432552 -1.265458 1.482178 15 1 0 0.111834 -2.267999 0.834004 16 1 0 1.515100 -1.874529 -0.189083 17 15 0 0.000046 -0.000021 0.000061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093274 1.780189 0.000000 4 H 1.093327 1.780507 1.780319 0.000000 5 C 2.967429 3.170217 3.168620 3.915046 0.000000 6 H 3.169092 2.982859 3.471982 4.168127 1.093306 7 H 3.914827 4.168604 4.167308 4.762180 1.093264 8 H 3.169432 3.474436 2.981534 4.167736 1.093267 9 C 2.967321 3.168337 3.914989 3.170330 2.966769 10 H 3.169538 3.471907 4.168764 2.983540 3.914747 11 H 3.915133 4.167367 4.762682 4.168893 3.168874 12 H 3.168619 2.980485 4.166757 3.474357 3.167672 13 C 2.966903 3.914599 3.169934 3.167724 2.967397 14 H 3.168561 4.167754 2.982528 3.470797 3.169650 15 H 3.914824 4.762432 4.168522 4.166913 3.169470 16 H 3.167696 4.165884 3.473520 2.979244 3.914312 17 P 1.817037 2.418764 2.418871 2.418767 1.817049 6 7 8 9 10 6 H 0.000000 7 H 1.780597 0.000000 8 H 1.780534 1.780377 0.000000 9 C 3.167968 3.168373 3.914578 0.000000 10 H 4.166864 4.167284 4.762516 1.093324 0.000000 11 H 3.472010 2.981322 4.167747 1.093314 1.780291 12 H 2.979623 3.471549 4.166397 1.093226 1.780535 13 C 3.914737 3.168939 3.169639 2.967215 3.169577 14 H 4.168149 3.473313 2.982881 3.914834 4.168197 15 H 4.167979 2.981932 3.473449 3.169616 3.473808 16 H 4.761163 4.167024 4.167936 3.167844 2.981068 17 P 2.418360 2.418471 2.418900 1.816999 2.419072 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.169584 3.914362 0.000000 14 H 4.168330 4.761661 1.093286 0.000000 15 H 2.982942 4.167925 1.093314 1.780313 0.000000 16 H 3.472388 4.166172 1.093234 1.780700 1.780641 17 P 2.419028 2.417999 1.816974 2.418692 2.419025 16 17 16 H 0.000000 17 P 2.417631 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232058 -1.273219 0.403210 2 1 0 0.730710 -2.176771 0.760284 3 1 0 1.818470 -1.519204 -0.486094 4 1 0 1.904714 -0.906754 1.183338 5 6 0 -1.108979 -0.619697 -1.299167 6 1 0 -1.622165 -1.520336 -0.951591 7 1 0 -1.853283 0.141644 -1.547354 8 1 0 -0.533259 -0.861209 -2.196637 9 6 0 -0.969499 0.396766 1.484547 10 1 0 -0.309550 0.770540 2.272022 11 1 0 -1.713653 1.162695 1.250188 12 1 0 -1.481816 -0.499521 1.844190 13 6 0 0.846364 1.496252 -0.588647 14 1 0 1.432549 1.265461 -1.482178 15 1 0 0.111829 2.268000 -0.834004 16 1 0 1.515096 1.874532 0.189083 17 15 0 0.000046 0.000021 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078628 3.3068893 3.3067159 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6167752312 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827013909 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34288 -10.37618 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96982 -0.99257 Alpha occ. eigenvalues -- -0.89082 -0.89079 -0.89078 -0.73296 -0.63372 Alpha occ. eigenvalues -- -0.63368 -0.63365 -0.60226 -0.60226 -0.57883 Alpha occ. eigenvalues -- -0.57879 -0.57876 -0.53925 -0.53921 -0.53915 Alpha virt. eigenvalues -- -0.11014 -0.11012 -0.11011 -0.10154 -0.05141 Alpha virt. eigenvalues -- -0.04124 -0.04116 -0.03828 -0.03823 -0.03821 Alpha virt. eigenvalues -- 0.00629 0.00631 0.00632 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19717 0.19731 0.24749 Alpha virt. eigenvalues -- 0.24752 0.29685 0.43566 0.43570 0.43576 Alpha virt. eigenvalues -- 0.46719 0.46736 0.46741 0.47382 0.56971 Alpha virt. eigenvalues -- 0.56976 0.57658 0.57672 0.57678 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69742 0.69743 0.69754 Alpha virt. eigenvalues -- 0.71107 0.71583 0.71585 0.71587 0.74103 Alpha virt. eigenvalues -- 0.74108 0.81593 0.81603 0.81603 1.09527 Alpha virt. eigenvalues -- 1.09571 1.09578 1.22824 1.22827 1.22829 Alpha virt. eigenvalues -- 1.23849 1.30712 1.30718 1.50555 1.50568 Alpha virt. eigenvalues -- 1.50576 1.75075 1.85223 1.85225 1.85227 Alpha virt. eigenvalues -- 1.85323 1.87401 1.87409 1.87987 1.87990 Alpha virt. eigenvalues -- 1.87994 1.93261 1.93262 1.93265 1.96497 Alpha virt. eigenvalues -- 1.96504 1.96516 2.14686 2.14696 2.14705 Alpha virt. eigenvalues -- 2.19100 2.19112 2.19116 2.19418 2.19419 Alpha virt. eigenvalues -- 2.41922 2.47451 2.47470 2.47486 2.61138 Alpha virt. eigenvalues -- 2.61142 2.65361 2.65372 2.65378 2.67366 Alpha virt. eigenvalues -- 2.67384 2.67392 2.95824 3.00652 3.00663 Alpha virt. eigenvalues -- 3.00668 3.22451 3.22454 3.22461 3.24320 Alpha virt. eigenvalues -- 3.24323 3.25150 3.25152 3.25159 3.34961 Alpha virt. eigenvalues -- 4.26248 4.27319 4.27336 4.27338 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34288 -10.37618 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.98925 0.05450 0.00575 0.06560 2 2S 0.00007 0.05000 0.00286 0.00031 0.00353 3 2PX -0.00006 -0.00029 0.00001 -0.00003 0.00000 4 2PY 0.00006 0.00029 0.00001 -0.00004 0.00000 5 2PZ -0.00002 -0.00009 -0.00005 -0.00001 0.00002 6 3S 0.00068 -0.01627 -0.00162 -0.00020 -0.00253 7 3PX 0.00005 0.00129 0.00047 0.00021 0.00103 8 3PY -0.00005 -0.00133 -0.00055 0.00007 -0.00105 9 3PZ 0.00002 0.00042 0.00034 0.00007 0.00024 10 4XX -0.00007 -0.00904 -0.00053 -0.00001 -0.00062 11 4YY -0.00008 -0.00905 -0.00051 -0.00010 -0.00063 12 4ZZ 0.00001 -0.00888 -0.00046 -0.00004 -0.00057 13 4XY 0.00011 0.00021 0.00006 0.00001 0.00008 14 4XZ -0.00004 -0.00007 0.00001 0.00001 -0.00004 15 4YZ 0.00004 0.00007 -0.00002 0.00000 0.00004 16 2 H 1S -0.00007 -0.00010 0.00004 -0.00002 0.00004 17 2S -0.00033 0.00189 -0.00040 0.00051 -0.00024 18 3PX 0.00000 -0.00015 0.00001 -0.00003 -0.00001 19 3PY -0.00004 -0.00016 -0.00006 0.00005 -0.00002 20 3PZ 0.00001 0.00007 -0.00001 -0.00004 0.00002 21 3 H 1S -0.00007 -0.00010 -0.00001 0.00000 0.00006 22 2S -0.00033 0.00187 0.00042 -0.00004 -0.00061 23 3PX 0.00003 0.00010 -0.00004 -0.00002 0.00006 24 3PY -0.00002 -0.00002 0.00004 -0.00003 -0.00004 25 3PZ -0.00002 -0.00021 -0.00001 -0.00001 -0.00003 26 4 H 1S -0.00007 -0.00010 0.00004 0.00003 0.00004 27 2S -0.00033 0.00189 -0.00040 -0.00054 -0.00017 28 3PX 0.00003 0.00011 0.00006 0.00004 0.00001 29 3PY 0.00000 0.00012 0.00000 -0.00004 0.00001 30 3PZ 0.00002 0.00016 0.00001 0.00004 0.00003 31 5 C 1S 0.00000 -0.03939 -0.10951 -0.64898 0.74242 32 2S 0.00007 -0.00187 -0.00541 -0.03271 0.03766 33 2PX 0.00005 -0.00004 -0.00001 -0.00018 0.00018 34 2PY 0.00003 0.00003 -0.00002 -0.00012 0.00008 35 2PZ 0.00006 -0.00002 -0.00007 -0.00019 0.00023 36 3S 0.00069 -0.00018 0.00095 0.01003 -0.01312 37 3PX -0.00004 -0.00034 -0.00049 0.00043 -0.00138 38 3PY -0.00002 -0.00039 -0.00020 0.00032 -0.00070 39 3PZ -0.00005 -0.00050 -0.00030 0.00039 -0.00168 40 4XX -0.00005 0.00033 0.00102 0.00589 -0.00677 41 4YY 0.00000 0.00039 0.00100 0.00584 -0.00668 42 4ZZ -0.00008 0.00034 0.00095 0.00595 -0.00680 43 4XY -0.00005 0.00000 0.00000 0.00003 -0.00010 44 4XZ -0.00010 -0.00005 -0.00001 0.00010 -0.00018 45 4YZ -0.00006 0.00001 -0.00002 0.00004 -0.00011 46 6 H 1S -0.00007 0.00005 0.00006 0.00007 -0.00006 47 2S -0.00033 -0.00059 -0.00080 -0.00106 0.00139 48 3PX -0.00002 -0.00005 -0.00001 0.00008 -0.00005 49 3PY -0.00003 -0.00001 -0.00003 0.00014 -0.00013 50 3PZ 0.00000 -0.00001 -0.00004 -0.00005 0.00010 51 7 H 1S -0.00007 0.00001 0.00005 0.00010 -0.00004 52 2S -0.00033 0.00019 -0.00067 -0.00163 0.00095 53 3PX -0.00003 0.00004 0.00000 0.00005 -0.00014 54 3PY 0.00001 0.00000 -0.00001 -0.00013 0.00014 55 3PZ -0.00002 0.00004 -0.00004 0.00000 -0.00003 56 8 H 1S -0.00007 0.00005 0.00002 0.00010 -0.00004 57 2S -0.00033 -0.00061 0.00003 -0.00162 0.00102 58 3PX 0.00000 -0.00002 0.00001 -0.00011 0.00012 59 3PY -0.00001 0.00001 0.00003 -0.00001 -0.00005 60 3PZ -0.00004 -0.00005 0.00006 0.00008 -0.00015 61 9 C 1S 0.00000 -0.06417 0.97872 0.01475 0.15391 62 2S 0.00007 -0.00312 0.04947 0.00076 0.00798 63 2PX 0.00005 -0.00005 0.00022 -0.00003 0.00004 64 2PY -0.00002 0.00004 -0.00009 -0.00004 -0.00002 65 2PZ -0.00007 0.00001 -0.00034 -0.00001 -0.00002 66 3S 0.00068 0.00021 -0.01607 -0.00035 -0.00391 67 3PX -0.00004 -0.00027 -0.00098 0.00006 -0.00091 68 3PY 0.00002 0.00003 0.00039 0.00018 0.00040 69 3PZ 0.00006 0.00064 0.00153 0.00015 0.00124 70 4XX -0.00003 0.00056 -0.00888 -0.00016 -0.00138 71 4YY 0.00001 0.00058 -0.00879 -0.00012 -0.00135 72 4ZZ -0.00011 0.00059 -0.00901 -0.00012 -0.00149 73 4XY 0.00003 0.00003 0.00005 -0.00001 0.00001 74 4XZ 0.00010 0.00003 0.00019 0.00003 0.00008 75 4YZ -0.00004 -0.00003 -0.00008 0.00003 -0.00003 76 10 H 1S -0.00007 0.00005 -0.00010 0.00003 0.00002 77 2S -0.00033 -0.00065 0.00183 -0.00052 0.00005 78 3PX 0.00001 -0.00002 0.00017 -0.00001 0.00004 79 3PY 0.00001 0.00004 0.00008 0.00001 0.00000 80 3PZ 0.00004 0.00003 0.00013 0.00007 0.00003 81 11 H 1S -0.00007 0.00001 -0.00011 0.00000 0.00005 82 2S -0.00033 0.00012 0.00195 -0.00003 -0.00046 83 3PX -0.00003 0.00004 -0.00013 -0.00003 -0.00007 84 3PY 0.00002 -0.00003 0.00015 -0.00002 0.00006 85 3PZ 0.00001 -0.00003 -0.00010 -0.00001 0.00002 86 12 H 1S -0.00007 0.00005 -0.00010 -0.00003 0.00003 87 2S -0.00033 -0.00065 0.00182 0.00054 -0.00003 88 3PX -0.00002 -0.00005 -0.00009 0.00003 -0.00001 89 3PY -0.00002 0.00001 -0.00021 0.00001 -0.00005 90 3PZ 0.00002 0.00002 0.00004 -0.00006 0.00002 91 13 C 1S 0.00000 -0.04033 -0.11422 0.75130 0.63780 92 2S 0.00007 -0.00192 -0.00565 0.03790 0.03238 93 2PX -0.00004 -0.00002 0.00004 -0.00017 -0.00010 94 2PY -0.00007 0.00005 0.00003 -0.00027 -0.00021 95 2PZ 0.00003 -0.00002 -0.00006 0.00008 0.00010 96 3S 0.00069 -0.00016 0.00102 -0.01186 -0.01148 97 3PX 0.00003 0.00048 0.00022 0.00051 0.00094 98 3PY 0.00006 0.00049 0.00056 0.00082 0.00177 99 3PZ -0.00002 -0.00021 -0.00005 -0.00022 -0.00079 100 4XX -0.00002 0.00040 0.00103 -0.00678 -0.00578 101 4YY -0.00012 0.00031 0.00105 -0.00690 -0.00592 102 4ZZ 0.00000 0.00037 0.00102 -0.00678 -0.00571 103 4XY -0.00009 0.00000 -0.00001 -0.00010 -0.00016 104 4XZ 0.00004 0.00000 0.00003 0.00005 0.00005 105 4YZ 0.00006 0.00003 0.00003 0.00010 0.00008 106 14 H 1S -0.00007 0.00005 0.00002 -0.00011 -0.00002 107 2S -0.00033 -0.00061 0.00002 0.00175 0.00077 108 3PX 0.00002 0.00001 -0.00004 0.00005 0.00010 109 3PY 0.00001 0.00004 -0.00003 -0.00008 -0.00005 110 3PZ -0.00003 -0.00004 0.00004 -0.00013 -0.00013 111 15 H 1S -0.00007 0.00001 0.00005 -0.00011 -0.00002 112 2S -0.00033 0.00018 -0.00068 0.00175 0.00070 113 3PX -0.00001 -0.00001 0.00002 -0.00014 -0.00012 114 3PY 0.00003 -0.00005 0.00002 0.00006 0.00013 115 3PZ -0.00001 0.00002 -0.00003 -0.00003 -0.00003 116 16 H 1S -0.00007 0.00005 0.00006 -0.00008 -0.00005 117 2S -0.00033 -0.00060 -0.00081 0.00125 0.00121 118 3PX 0.00003 0.00001 0.00004 0.00011 0.00007 119 3PY 0.00002 0.00005 0.00003 0.00006 0.00001 120 3PZ 0.00001 0.00001 -0.00002 0.00014 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119 3PY 0.00333 120 3PZ 0.00495 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21071 127 3PX 0.79613 128 3PY 0.79614 129 3PZ 0.79611 130 4S 0.14976 131 4PX 0.13208 132 4PY 0.13213 133 4PZ 0.13216 134 5XX 0.00202 135 5YY 0.01172 136 5ZZ 0.01187 137 5XY 0.05637 138 5XZ 0.05604 139 5YZ 0.03659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135759 0.377514 0.377520 0.377513 -0.032194 -0.001788 2 H 0.377514 0.484063 -0.016376 -0.016352 -0.001783 0.000783 3 H 0.377520 -0.016376 0.484030 -0.016369 -0.001792 -0.000137 4 H 0.377513 -0.016352 -0.016369 0.484045 0.001663 0.000005 5 C -0.032194 -0.001783 -0.001792 0.001663 5.135544 0.377519 6 H -0.001788 0.000783 -0.000137 0.000005 0.377519 0.484131 7 H 0.001664 0.000005 0.000006 -0.000029 0.377525 -0.016356 8 H -0.001788 -0.000137 0.000786 0.000006 0.377550 -0.016355 9 C -0.032177 -0.001795 0.001663 -0.001783 -0.032218 -0.001796 10 H -0.001787 -0.000138 0.000006 0.000781 0.001664 0.000006 11 H 0.001663 0.000006 -0.000029 0.000005 -0.001790 -0.000137 12 H -0.001794 0.000787 0.000006 -0.000136 -0.001796 0.000789 13 C -0.032207 0.001665 -0.001785 -0.001796 -0.032184 0.001666 14 H -0.001789 0.000006 0.000783 -0.000138 -0.001786 0.000005 15 H 0.001664 -0.000029 0.000005 0.000006 -0.001788 0.000006 16 H -0.001798 0.000006 -0.000137 0.000789 0.001667 -0.000029 17 P 0.345126 -0.021451 -0.021432 -0.021437 0.345066 -0.021467 7 8 9 10 11 12 1 C 0.001664 -0.001788 -0.032177 -0.001787 0.001663 -0.001794 2 H 0.000005 -0.000137 -0.001795 -0.000138 0.000006 0.000787 3 H 0.000006 0.000786 0.001663 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001783 0.000781 0.000005 -0.000136 5 C 0.377525 0.377550 -0.032218 0.001664 -0.001790 -0.001796 6 H -0.016356 -0.016355 -0.001796 0.000006 -0.000137 0.000789 7 H 0.484103 -0.016369 -0.001789 0.000006 0.000785 -0.000137 8 H -0.016369 0.484050 0.001665 -0.000029 0.000006 0.000006 9 C -0.001789 0.001665 5.135670 0.377528 0.377521 0.377518 10 H 0.000006 -0.000029 0.377528 0.484040 -0.016375 -0.016348 11 H 0.000785 0.000006 0.377521 -0.016375 0.484036 -0.016371 12 H -0.000137 0.000006 0.377518 -0.016348 -0.016371 0.484148 13 C -0.001792 -0.001787 -0.032206 -0.001787 -0.001785 0.001666 14 H -0.000137 0.000783 0.001665 0.000005 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001787 -0.000137 0.000783 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000137 0.000006 17 P -0.021464 -0.021450 0.345107 -0.021438 -0.021425 -0.021489 13 14 15 16 17 1 C -0.032207 -0.001789 0.001664 -0.001798 0.345126 2 H 0.001665 0.000006 -0.000029 0.000006 -0.021451 3 H -0.001785 0.000783 0.000005 -0.000137 -0.021432 4 H -0.001796 -0.000138 0.000006 0.000789 -0.021437 5 C -0.032184 -0.001786 -0.001788 0.001667 0.345066 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021467 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021464 8 H -0.001787 0.000783 -0.000137 0.000006 -0.021450 9 C -0.032206 0.001665 -0.001787 -0.001797 0.345107 10 H -0.001787 0.000005 -0.000137 0.000786 -0.021438 11 H -0.001785 0.000006 0.000783 -0.000137 -0.021425 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021489 13 C 5.135537 0.377532 0.377541 0.377518 0.345092 14 H 0.377532 0.484066 -0.016377 -0.016341 -0.021456 15 H 0.377541 -0.016377 0.484024 -0.016344 -0.021447 16 H 0.377518 -0.016341 -0.016344 0.484146 -0.021490 17 P 0.345092 -0.021456 -0.021447 -0.021490 13.151652 Mulliken charges: 1 1 C -0.511103 2 H 0.193228 3 H 0.193252 4 H 0.193228 5 C -0.510869 6 H 0.193155 7 H 0.193189 8 H 0.193195 9 C -0.510988 10 H 0.193216 11 H 0.193239 12 H 0.193169 13 C -0.510886 14 H 0.193202 15 H 0.193227 16 H 0.193143 17 P 0.725402 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068605 5 C 0.068671 9 C 0.068636 13 C 0.068685 17 P 0.725402 Electronic spatial extent (au): = 603.3731 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0005 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2632 YY= -31.2650 ZZ= -31.2656 XY= -0.0038 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0004 ZZ= -0.0010 XY= -0.0038 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0901 YYY= 0.4720 ZZZ= 0.3964 XYY= 1.4208 XXY= -0.5413 XXZ= 0.0013 XZZ= -1.5077 YZZ= 0.0669 YYZ= -0.3988 XYZ= -1.2182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.1717 YYYY= -239.7017 ZZZZ= -239.5651 XXXY= -2.4405 XXXZ= 1.9973 YYYX= 1.1739 YYYZ= -5.8803 ZZZX= -2.0353 ZZZY= 5.5580 XXYY= -74.8476 XXZZ= -74.9504 YYZZ= -81.2620 XXYZ= 0.3290 YYXZ= 0.0317 ZZXY= 1.2040 N-N= 2.626167752312D+02 E-N=-1.693449072876D+03 KE= 4.978512798285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342884 106.043714 2 O -10.376183 15.881803 3 O -10.376164 15.881790 4 O -10.376155 15.881656 5 O -10.376152 15.882180 6 O -6.808274 15.682490 7 O -4.969819 14.704911 8 O -4.969819 14.704899 9 O -4.969816 14.704912 10 O -0.992572 1.498940 11 O -0.890821 1.373938 12 O -0.890794 1.374013 13 O -0.890780 1.374017 14 O -0.732962 1.628145 15 O -0.633718 1.029349 16 O -0.633680 1.029323 17 O -0.633649 1.029477 18 O -0.602261 0.965624 19 O -0.602256 0.965697 20 O -0.578831 1.048091 21 O -0.578793 1.048074 22 O -0.578764 1.048077 23 O -0.539248 1.381390 24 O -0.539210 1.381532 25 O -0.539147 1.381596 26 V -0.110144 1.504760 27 V -0.110119 1.504836 28 V -0.110106 1.504676 29 V -0.101539 0.893153 30 V -0.051407 2.725392 31 V -0.041235 0.829162 32 V -0.041161 0.829201 33 V -0.038279 0.862900 34 V -0.038233 0.862807 35 V -0.038212 0.862877 36 V 0.006289 1.143323 37 V 0.006306 1.143676 38 V 0.006316 1.143537 39 V 0.025548 1.012096 40 V 0.025555 1.012035 41 V 0.025612 1.012081 42 V 0.197158 1.952209 43 V 0.197173 1.952081 44 V 0.197308 1.951798 45 V 0.247491 1.734964 46 V 0.247524 1.735010 47 V 0.296845 1.650885 48 V 0.435659 1.924698 49 V 0.435699 1.924838 50 V 0.435761 1.925822 51 V 0.467192 1.877881 52 V 0.467358 1.878583 53 V 0.467408 1.878222 54 V 0.473818 1.858926 55 V 0.569714 1.891152 56 V 0.569757 1.891164 57 V 0.576578 1.779382 58 V 0.576718 1.779416 59 V 0.576775 1.779447 60 V 0.685438 2.265130 61 V 0.685467 2.265513 62 V 0.685484 2.265436 63 V 0.697424 2.477649 64 V 0.697427 2.477567 65 V 0.697537 2.477413 66 V 0.711068 2.551814 67 V 0.715825 2.657092 68 V 0.715852 2.657222 69 V 0.715870 2.657148 70 V 0.741032 2.422047 71 V 0.741076 2.421908 72 V 0.815932 2.751487 73 V 0.816030 2.751459 74 V 0.816034 2.751488 75 V 1.095269 2.254251 76 V 1.095713 2.254746 77 V 1.095777 2.254832 78 V 1.228236 2.454420 79 V 1.228269 2.454465 80 V 1.228291 2.454491 81 V 1.238490 2.314938 82 V 1.307121 2.553827 83 V 1.307177 2.553942 84 V 1.505550 2.728927 85 V 1.505683 2.729104 86 V 1.505763 2.729214 87 V 1.750753 3.727889 88 V 1.852226 2.841397 89 V 1.852246 2.841467 90 V 1.852271 2.841488 91 V 1.853228 2.835555 92 V 1.874012 3.113160 93 V 1.874089 3.113210 94 V 1.879865 3.196840 95 V 1.879898 3.196977 96 V 1.879935 3.196973 97 V 1.932612 3.276870 98 V 1.932621 3.276769 99 V 1.932648 3.276980 100 V 1.964967 3.590620 101 V 1.965042 3.590659 102 V 1.965161 3.591000 103 V 2.146862 3.208716 104 V 2.146955 3.208903 105 V 2.147054 3.209130 106 V 2.191000 3.327767 107 V 2.191119 3.328273 108 V 2.191160 3.328092 109 V 2.194179 3.378954 110 V 2.194194 3.379174 111 V 2.419220 3.506548 112 V 2.474513 3.539648 113 V 2.474696 3.539839 114 V 2.474862 3.540097 115 V 2.611381 3.783884 116 V 2.611420 3.783979 117 V 2.653610 3.780500 118 V 2.653717 3.780622 119 V 2.653778 3.780690 120 V 2.673660 3.825009 121 V 2.673840 3.825235 122 V 2.673919 3.825355 123 V 2.958244 5.192501 124 V 3.006516 4.925787 125 V 3.006634 4.925898 126 V 3.006681 4.925856 127 V 3.224509 5.073342 128 V 3.224542 5.073364 129 V 3.224605 5.073350 130 V 3.243200 5.076113 131 V 3.243232 5.076081 132 V 3.251502 5.055398 133 V 3.251516 5.055330 134 V 3.251593 5.055363 135 V 3.349607 10.514923 136 V 4.262482 9.986695 137 V 4.273193 10.004429 138 V 4.273364 10.004763 139 V 4.273384 10.004769 Total kinetic energy from orbitals= 4.978512798285D+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(CH3)4]+ MOs Storage needed: 58986 in NPA, 78009 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25536 2 C 1 S Val( 2S) 1.20604 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00817 4 C 1 S Ryd( 4S) 0.00001 4.10810 5 C 1 px Val( 2p) 1.26835 -0.32258 6 C 1 px Ryd( 3p) 0.00169 0.48489 7 C 1 py Val( 2p) 1.26501 -0.32394 8 C 1 py Ryd( 3p) 0.00174 0.48365 9 C 1 pz Val( 2p) 1.31221 -0.30455 10 C 1 pz Ryd( 3p) 0.00096 0.50112 11 C 1 dxy Ryd( 3d) 0.00119 2.12612 12 C 1 dxz Ryd( 3d) 0.00069 2.28359 13 C 1 dyz Ryd( 3d) 0.00042 1.98411 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.83506 15 C 1 dz2 Ryd( 3d) 0.00062 1.99799 16 H 2 S Val( 1S) 0.70118 -0.07622 17 H 2 S Ryd( 2S) 0.00056 0.49623 18 H 2 px Ryd( 2p) 0.00012 2.26938 19 H 2 py Ryd( 2p) 0.00028 2.61184 20 H 2 pz Ryd( 2p) 0.00008 2.21445 21 H 3 S Val( 1S) 0.70116 -0.07621 22 H 3 S Ryd( 2S) 0.00056 0.49622 23 H 3 px Ryd( 2p) 0.00016 2.33390 24 H 3 py Ryd( 2p) 0.00009 2.16463 25 H 3 pz Ryd( 2p) 0.00023 2.59720 26 H 4 S Val( 1S) 0.70117 -0.07627 27 H 4 S Ryd( 2S) 0.00056 0.49626 28 H 4 px Ryd( 2p) 0.00019 2.39793 29 H 4 py Ryd( 2p) 0.00010 2.20144 30 H 4 pz Ryd( 2p) 0.00020 2.49615 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20603 -0.52898 33 C 5 S Ryd( 3S) 0.00142 1.00811 34 C 5 S Ryd( 4S) 0.00001 4.10817 35 C 5 px Val( 2p) 1.27760 -0.31872 36 C 5 px Ryd( 3p) 0.00153 0.48835 37 C 5 py Val( 2p) 1.30498 -0.30745 38 C 5 py Ryd( 3p) 0.00107 0.49846 39 C 5 pz Val( 2p) 1.26287 -0.32479 40 C 5 pz Ryd( 3p) 0.00178 0.48288 41 C 5 dxy Ryd( 3d) 0.00077 2.27782 42 C 5 dxz Ryd( 3d) 0.00110 2.14855 43 C 5 dyz Ryd( 3d) 0.00051 1.95395 44 C 5 dx2y2 Ryd( 3d) 0.00031 1.86347 45 C 5 dz2 Ryd( 3d) 0.00033 1.98332 46 H 6 S Val( 1S) 0.70124 -0.07629 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00014 2.28809 49 H 6 py Ryd( 2p) 0.00025 2.61433 50 H 6 pz Ryd( 2p) 0.00009 2.19320 51 H 7 S Val( 1S) 0.70122 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00021 2.45960 54 H 7 py Ryd( 2p) 0.00018 2.47130 55 H 7 pz Ryd( 2p) 0.00009 2.16489 56 H 8 S Val( 1S) 0.70119 -0.07619 57 H 8 S Ryd( 2S) 0.00056 0.49623 58 H 8 px Ryd( 2p) 0.00013 2.31827 59 H 8 py Ryd( 2p) 0.00007 2.17237 60 H 8 pz Ryd( 2p) 0.00028 2.60506 61 C 9 S Cor( 1S) 1.99942 -10.25534 62 C 9 S Val( 2S) 1.20603 -0.52899 63 C 9 S Ryd( 3S) 0.00142 1.00819 64 C 9 S Ryd( 4S) 0.00001 4.10813 65 C 9 px Val( 2p) 1.28703 -0.31488 66 C 9 px Ryd( 3p) 0.00137 0.49187 67 C 9 py Val( 2p) 1.31237 -0.30445 68 C 9 py Ryd( 3p) 0.00095 0.50122 69 C 9 pz Val( 2p) 1.24616 -0.33170 70 C 9 pz Ryd( 3p) 0.00206 0.47663 71 C 9 dxy Ryd( 3d) 0.00073 2.30931 72 C 9 dxz Ryd( 3d) 0.00107 2.14300 73 C 9 dyz Ryd( 3d) 0.00038 1.96306 74 C 9 dx2y2 Ryd( 3d) 0.00036 1.87827 75 C 9 dz2 Ryd( 3d) 0.00047 1.93336 76 H 10 S Val( 1S) 0.70116 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49621 78 H 10 px Ryd( 2p) 0.00015 2.38131 79 H 10 py Ryd( 2p) 0.00009 2.22161 80 H 10 pz Ryd( 2p) 0.00025 2.49259 81 H 11 S Val( 1S) 0.70115 -0.07622 82 H 11 S Ryd( 2S) 0.00056 0.49622 83 H 11 px Ryd( 2p) 0.00020 2.46094 84 H 11 py Ryd( 2p) 0.00019 2.48337 85 H 11 pz Ryd( 2p) 0.00009 2.15130 86 H 12 S Val( 1S) 0.70125 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49633 88 H 12 px Ryd( 2p) 0.00013 2.28952 89 H 12 py Ryd( 2p) 0.00023 2.60463 90 H 12 pz Ryd( 2p) 0.00012 2.20180 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20602 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00808 94 C 13 S Ryd( 4S) 0.00001 4.10818 95 C 13 px Val( 2p) 1.29421 -0.31190 96 C 13 px Ryd( 3p) 0.00125 0.49449 97 C 13 py Val( 2p) 1.24502 -0.33215 98 C 13 py Ryd( 3p) 0.00207 0.47620 99 C 13 pz Val( 2p) 1.30625 -0.30694 100 C 13 pz Ryd( 3p) 0.00105 0.49893 101 C 13 dxy Ryd( 3d) 0.00096 2.17912 102 C 13 dxz Ryd( 3d) 0.00076 2.30012 103 C 13 dyz Ryd( 3d) 0.00049 1.93329 104 C 13 dx2y2 Ryd( 3d) 0.00028 1.80694 105 C 13 dz2 Ryd( 3d) 0.00053 2.00767 106 H 14 S Val( 1S) 0.70119 -0.07622 107 H 14 S Ryd( 2S) 0.00056 0.49625 108 H 14 px Ryd( 2p) 0.00015 2.33860 109 H 14 py Ryd( 2p) 0.00009 2.15008 110 H 14 pz Ryd( 2p) 0.00025 2.60700 111 H 15 S Val( 1S) 0.70116 -0.07621 112 H 15 S Ryd( 2S) 0.00056 0.49624 113 H 15 px Ryd( 2p) 0.00017 2.44387 114 H 15 py Ryd( 2p) 0.00024 2.47791 115 H 15 pz Ryd( 2p) 0.00007 2.17376 116 H 16 S Val( 1S) 0.70129 -0.07629 117 H 16 S Ryd( 2S) 0.00056 0.49640 118 H 16 px Ryd( 2p) 0.00017 2.39961 119 H 16 py Ryd( 2p) 0.00013 2.20979 120 H 16 pz Ryd( 2p) 0.00018 2.48648 121 P 17 S Cor( 1S) 2.00000 -76.49229 122 P 17 S Cor( 2S) 1.99865 -7.46616 123 P 17 S Val( 3S) 1.03763 -0.56921 124 P 17 S Ryd( 4S) 0.00204 0.50136 125 P 17 S Ryd( 5S) 0.00000 3.25214 126 P 17 px Cor( 2p) 1.99983 -4.96021 127 P 17 px Val( 3p) 0.75046 -0.24754 128 P 17 px Ryd( 4p) 0.00056 0.22906 129 P 17 py Cor( 2p) 1.99983 -4.96021 130 P 17 py Val( 3p) 0.75054 -0.24762 131 P 17 py Ryd( 4p) 0.00056 0.22895 132 P 17 pz Cor( 2p) 1.99983 -4.96021 133 P 17 pz Val( 3p) 0.75056 -0.24764 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01109 0.87056 136 P 17 dxz Ryd( 3d) 0.01103 0.86855 137 P 17 dyz Ryd( 3d) 0.00735 0.74639 138 P 17 dx2y2 Ryd( 3d) 0.00577 0.69393 139 P 17 dz2 Ryd( 3d) 0.00766 0.75686 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 -1.05986 1.99942 5.05161 0.00883 7.05986 H 2 0.29777 0.00000 0.70118 0.00104 0.70223 H 3 0.29780 0.00000 0.70116 0.00104 0.70220 H 4 0.29778 0.00000 0.70117 0.00104 0.70222 C 5 -1.05972 1.99942 5.05147 0.00883 7.05972 H 6 0.29772 0.00000 0.70124 0.00105 0.70228 H 7 0.29774 0.00000 0.70122 0.00105 0.70226 H 8 0.29776 0.00000 0.70119 0.00104 0.70224 C 9 -1.05983 1.99942 5.05159 0.00883 7.05983 H 10 0.29779 0.00000 0.70116 0.00104 0.70221 H 11 0.29781 0.00000 0.70115 0.00104 0.70219 H 12 0.29770 0.00000 0.70125 0.00105 0.70230 C 13 -1.05975 1.99942 5.05150 0.00883 7.05975 H 14 0.29776 0.00000 0.70119 0.00104 0.70224 H 15 0.29779 0.00000 0.70116 0.00104 0.70221 H 16 0.29767 0.00000 0.70129 0.00105 0.70233 P 17 1.66606 9.99814 3.28918 0.04662 13.33394 ======================================================================= * Total * 1.00000 17.99581 31.90972 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90972 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% 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 49.72335 0.27665 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 31.72755 ( 99.149% of 32) ================== ============================ Total Lewis 49.72335 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22640 ( 0.453% of 50) Rydberg non-Lewis 0.05025 ( 0.100% of 50) ================== ============================ Total non-Lewis 0.27665 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98387) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4023 0.0164 -0.7132 -0.0139 0.2823 0.0043 0.0154 -0.0064 -0.0085 -0.0027 -0.0086 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0073 0.0194 -0.0075 2. (1.98387) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4615 0.0141 -0.1910 -0.0153 -0.7076 0.0069 -0.0028 -0.0138 0.0027 0.0031 0.0147 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0133 0.0069 0.0161 3. (1.98387) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5300 0.0139 0.2952 -0.0167 0.6182 0.0034 0.0080 0.0137 0.0125 0.0002 0.0045 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0149 -0.0047 -0.0155 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 -0.5859 0.0108 0.6055 -0.0111 -0.1918 0.0035 -0.0239 0.0076 -0.0078 -0.0008 -0.0124 ( 40.44%) 0.6359* 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 0.5838 -0.0008 0.0000 -0.6034 0.0009 0.0000 0.1911 -0.0003 -0.0759 0.0241 -0.0249 -0.0025 -0.0393 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4040 -0.0127 -0.7131 -0.0058 0.2801 -0.0169 0.0115 -0.0053 -0.0135 -0.0089 -0.0029 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0117 0.0182 -0.0043 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5875 -0.0122 0.6065 -0.0093 -0.1928 -0.0157 -0.0170 0.0033 -0.0020 -0.0051 -0.0100 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0161 -0.0133 0.0070 7. (1.98388) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.90%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4609 -0.0150 -0.1898 -0.0072 -0.7083 -0.0143 -0.0035 -0.0168 0.0050 0.0084 0.0062 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0089 0.0057 0.0193 8. (1.98028) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.5276 -0.0097 0.2947 -0.0054 0.6177 -0.0114 0.0105 0.0219 0.0123 0.0064 0.0077 ( 40.44%) 0.6359* 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 -0.5255 0.0008 0.0000 -0.2938 0.0004 0.0000 -0.6157 0.0009 0.0333 0.0697 0.0390 0.0205 0.0246 9. (1.98388) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5274 -0.0135 0.2954 0.0041 0.6203 0.0168 0.0084 0.0151 0.0074 0.0088 0.0013 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0108 -0.0078 -0.0176 10. (1.98387) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5876 -0.0105 0.6069 0.0033 -0.1912 0.0190 -0.0159 0.0076 -0.0096 -0.0017 -0.0049 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0158 -0.0152 0.0018 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8048* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4037 -0.0110 -0.7130 0.0068 0.2809 0.0178 0.0126 -0.0038 -0.0055 -0.0122 -0.0089 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0114 0.0163 -0.0094 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4613 -0.0085 -0.1883 0.0035 -0.7061 0.0130 -0.0059 -0.0219 0.0090 0.0060 0.0146 ( 40.44%) 0.6359* 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 -0.4593 0.0007 0.0000 0.1881 -0.0003 0.0000 0.7036 -0.0010 -0.0186 -0.0697 0.0285 0.0189 0.0463 13. (1.98387) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4628 0.0093 -0.1882 0.0191 -0.7075 -0.0054 -0.0057 -0.0142 0.0107 0.0006 0.0089 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0126 0.0017 0.0180 14. (1.98388) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.90%)p 3.01( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5861 0.0121 0.6078 0.0170 -0.1927 -0.0068 -0.0160 0.0046 -0.0044 0.0052 -0.0104 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0124 -0.0173 0.0057 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8048* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5284 0.0091 0.2958 0.0179 0.6193 -0.0090 0.0051 0.0161 0.0051 0.0042 0.0100 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0142 -0.0098 -0.0137 16. (1.98029) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4029 0.0074 -0.7116 0.0131 0.2796 -0.0052 0.0193 -0.0076 -0.0134 -0.0116 -0.0099 ( 40.44%) 0.6359* 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 0.4010 -0.0006 0.0000 0.7091 -0.0010 0.0000 -0.2791 0.0004 0.0613 -0.0241 -0.0427 -0.0369 -0.0316 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 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 -0.0001 0.0000 -0.0002 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 0.0000 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 0.0001 0.0000 0.0002 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( 61.12%)p 0.59( 36.12%)d 0.05( 2.75%) 0.0000 -0.0233 0.7794 0.0566 0.0125 0.4050 -0.0129 -0.4226 0.0041 0.1353 -0.1369 0.0430 -0.0440 -0.0038 -0.0706 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0023 0.0002 0.0051 0.6897 0.0049 0.6642 0.0000 -0.0019 0.0504 -0.0915 -0.1141 -0.2338 -0.0675 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0016 0.0001 0.0011 0.1470 -0.0012 -0.1553 -0.0069 -0.9333 0.1037 0.2351 -0.1277 -0.0142 0.0245 29. (0.00016) RY*( 4) C 1 s( 23.44%)p 2.41( 56.56%)d 0.85( 19.99%) 0.0000 0.0306 0.4809 0.0476 0.0193 -0.5096 -0.0199 0.5266 0.0063 -0.1668 -0.3679 0.1166 -0.1205 -0.0121 -0.1905 30. (0.00003) RY*( 5) C 1 s( 28.35%)p 0.21( 5.99%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 32. (0.00001) RY*( 7) C 1 s( 0.90%)p 7.89( 7.13%)d99.99( 91.97%) 33. (0.00001) RY*( 8) C 1 s( 0.92%)p 3.62( 3.32%)d99.99( 95.77%) 34. (0.00000) RY*( 9) C 1 s( 85.37%)p 0.02( 1.43%)d 0.15( 13.20%) 35. (0.00000) RY*(10) C 1 s( 0.01%)p 1.00( 0.38%)d99.99( 99.61%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1835 0.1128 -0.0320 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1248 0.1482 -0.0992 41. (0.00006) RY*( 2) H 3 s( 2.61%)p37.26( 97.39%) 42. (0.00006) RY*( 3) H 3 s( 1.95%)p50.38( 98.05%) 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 -0.1200 0.1816 -0.0092 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 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( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0567 -0.0112 -0.3647 -0.0063 -0.2032 -0.0132 -0.4319 0.0604 0.1256 0.0697 0.0367 0.0435 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0007 0.0000 0.0029 0.4033 -0.0064 -0.8657 0.0005 0.0681 -0.1916 0.1352 -0.1205 0.1138 -0.0272 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0001 0.0029 0.0002 -0.0048 -0.6434 -0.0018 -0.2473 0.0049 0.6644 -0.1321 -0.0638 0.0817 -0.0028 0.2347 51. (0.00016) RY*( 4) C 5 s( 23.45%)p 2.41( 56.58%)d 0.85( 19.97%) 0.0000 0.0306 0.4809 0.0477 -0.0174 0.4588 -0.0097 0.2565 -0.0203 0.5373 0.1611 0.3378 0.1887 0.0991 0.1193 52. (0.00003) RY*( 5) C 5 s( 28.33%)p 0.21( 5.98%)d 2.32( 65.68%) 53. (0.00001) RY*( 6) C 5 s( 2.86%)p 2.35( 6.72%)d31.65( 90.42%) 54. (0.00000) RY*( 7) C 5 s( 80.95%)p 0.02( 1.81%)d 0.21( 17.25%) 55. (0.00001) RY*( 8) C 5 s( 2.42%)p 1.39( 3.36%)d38.88( 94.22%) 56. (0.00000) RY*( 9) C 5 s( 0.23%)p 1.23( 0.29%)d99.99( 99.48%) 57. (0.00001) RY*(10) C 5 s( 0.75%)p 7.88( 5.88%)d99.99( 93.37%) 58. (0.00059) RY*( 1) H 6 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.1134 0.0299 0.1841 59. (0.00007) RY*( 2) H 6 s( 4.59%)p20.80( 95.41%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1009 0.1202 0.1517 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.81( 95.42%) 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 0.9759 0.1722 0.0657 0.1165 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.86( 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( 61.13%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0566 -0.0098 -0.3180 0.0040 0.1287 0.0151 0.4931 -0.0342 -0.1256 0.0513 0.0342 0.0823 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0015 0.0001 0.0017 0.2328 0.0068 0.9241 -0.0006 -0.0932 0.1831 -0.1217 -0.1863 0.0097 0.0019 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0001 0.0030 0.0002 -0.0058 -0.7766 0.0011 0.1410 -0.0040 -0.5420 0.1448 0.1137 0.0680 -0.0438 0.2067 73. (0.00016) RY*( 4) C 9 s( 23.44%)p 2.41( 56.57%)d 0.85( 19.99%) 0.0000 0.0306 0.4808 0.0476 -0.0152 0.4011 0.0062 -0.1640 0.0232 -0.6141 -0.0899 -0.3377 0.1380 0.0916 0.2242 74. (0.00003) RY*( 5) C 9 s( 28.34%)p 0.21( 5.99%)d 2.32( 65.67%) 75. (0.00001) RY*( 6) C 9 s( 1.19%)p 4.83( 5.73%)d78.47( 93.09%) 76. (0.00000) RY*( 7) C 9 s( 83.08%)p 0.02( 1.57%)d 0.18( 15.35%) 77. (0.00001) RY*( 8) C 9 s( 2.04%)p 2.48( 5.06%)d45.53( 92.90%) 78. (0.00000) RY*( 9) C 9 s( 0.66%)p 0.11( 0.07%)d99.99( 99.27%) 79. (0.00001) RY*(10) C 9 s( 0.24%)p23.56( 5.62%)d99.99( 94.14%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1587 -0.0298 -0.1460 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.92( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0831 -0.0087 -0.2010 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.93( 95.44%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0956 -0.0989 -0.1695 89. (0.00007) RY*( 2) H 12 s( 4.59%)p20.80( 95.41%) 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( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0567 0.0086 0.2790 0.0152 0.4943 -0.0060 -0.1965 0.1108 -0.0428 -0.0762 -0.0662 -0.0570 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0005 0.0000 0.0061 0.8304 -0.0035 -0.4763 -0.0001 -0.0175 -0.1710 0.0982 -0.0902 -0.1681 -0.0892 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.66%)d 0.09( 8.34%) 0.0000 -0.0001 0.0018 0.0002 0.0012 0.1692 0.0019 0.2617 0.0067 0.9052 -0.1122 -0.1998 -0.1419 0.0197 0.1018 95. (0.00016) RY*( 4) C 13 s( 23.45%)p 2.41( 56.59%)d 0.85( 19.96%) 0.0000 0.0307 0.4809 0.0477 0.0133 -0.3503 0.0234 -0.6190 -0.0092 0.2433 0.2971 -0.1165 -0.2063 -0.1785 -0.1529 96. (0.00003) RY*( 5) C 13 s( 28.33%)p 0.21( 5.98%)d 2.32( 65.69%) 97. (0.00000) RY*( 6) C 13 s( 80.18%)p 0.02( 1.83%)d 0.22( 17.99%) 98. (0.00001) RY*( 7) C 13 s( 1.36%)p 4.23( 5.77%)d68.06( 92.86%) 99. (0.00001) RY*( 8) C 13 s( 3.69%)p 1.22( 4.50%)d24.90( 91.81%) 100. (0.00001) RY*( 9) C 13 s( 1.97%)p 1.77( 3.49%)d47.88( 94.54%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 2.48%)d39.32( 97.52%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0763 -0.2027 0.0261 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.83( 95.42%) 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 -0.1474 -0.1485 0.0610 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.87( 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0717 -0.1702 0.1173 111. (0.00006) RY*( 2) H 16 s( 2.79%)p34.87( 97.21%) 112. (0.00006) RY*( 3) H 16 s( 1.82%)p53.90( 98.18%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0213 -0.0246 0.0000 0.0799 0.0920 0.0000 -0.0663 -0.0764 -0.9674 -0.0124 0.0469 0.1841 -0.0409 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.62%)d37.21( 97.38%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0183 0.0210 0.0000 -0.0637 -0.0738 0.0000 -0.0826 -0.0952 -0.0021 -0.9505 0.0082 -0.0178 0.2644 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.1022 0.1176 0.0000 0.0280 0.0321 0.0000 0.0010 0.0010 0.0762 0.1699 0.6392 0.3861 0.6177 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 0.0005 0.0001 0.0000 -0.0001 -0.0004 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0001 -0.1349 0.0195 0.5229 -0.8414 -0.0038 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 0.0008 0.0000 0.0000 0.0001 0.0005 0.0000 0.0001 0.0003 0.0000 0.0001 0.0005 -0.1217 0.2049 -0.5521 -0.3222 0.7312 119. (0.00205) 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 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0009 0.0006 -0.0001 0.0001 0.0006 -0.0006 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0116 -0.9925 0.0749 0.0925 -0.0038 -0.0123 -0.0210 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0025 -0.0325 -0.0005 -0.0745 -0.0412 -0.0803 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 -0.0032 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0872 -0.0751 -0.0239 -0.0309 0.0035 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00438) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4023 -0.0164 0.7132 0.0139 -0.2823 -0.0043 -0.0154 0.0064 0.0085 0.0027 0.0086 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0073 -0.0194 0.0075 125. (0.00438) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4615 -0.0141 0.1910 0.0153 0.7076 -0.0069 0.0028 0.0138 -0.0027 -0.0031 -0.0147 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0133 -0.0069 -0.0161 126. (0.00438) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5300 -0.0139 -0.2952 0.0167 -0.6182 -0.0034 -0.0080 -0.0137 -0.0125 -0.0002 -0.0045 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0149 0.0047 0.0155 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 0.5859 -0.0108 -0.6055 0.0111 0.1918 -0.0035 0.0239 -0.0076 0.0078 0.0008 0.0124 ( 59.56%) -0.7717* 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 -0.5838 0.0008 0.0000 0.6034 -0.0009 0.0000 -0.1911 0.0003 0.0759 -0.0241 0.0249 0.0025 0.0393 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4040 0.0127 0.7131 0.0058 -0.2801 0.0169 -0.0115 0.0053 0.0135 0.0089 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0117 -0.0182 0.0043 129. (0.00438) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5875 0.0122 -0.6065 0.0093 0.1928 0.0157 0.0170 -0.0033 0.0020 0.0051 0.0100 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0161 0.0133 -0.0070 130. (0.00438) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.90%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4609 0.0150 0.1898 0.0072 0.7083 0.0143 0.0035 0.0168 -0.0050 -0.0084 -0.0062 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0089 -0.0057 -0.0193 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.5276 0.0097 -0.2947 0.0054 -0.6177 0.0114 -0.0105 -0.0219 -0.0123 -0.0064 -0.0077 ( 59.56%) -0.7717* 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 0.5255 -0.0008 0.0000 0.2938 -0.0004 0.0000 0.6157 -0.0009 -0.0333 -0.0697 -0.0390 -0.0205 -0.0246 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5274 0.0135 -0.2954 -0.0041 -0.6203 -0.0168 -0.0084 -0.0151 -0.0074 -0.0088 -0.0013 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0108 0.0078 0.0176 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5876 0.0105 -0.6069 -0.0033 0.1912 -0.0190 0.0159 -0.0076 0.0096 0.0017 0.0049 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0158 0.0152 -0.0018 134. (0.00438) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4037 0.0110 0.7130 -0.0068 -0.2809 -0.0178 -0.0126 0.0038 0.0055 0.0122 0.0089 ( 64.78%) -0.8048* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0114 -0.0163 0.0094 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.21%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4613 0.0085 0.1883 -0.0035 0.7061 -0.0130 0.0059 0.0219 -0.0090 -0.0060 -0.0146 ( 59.56%) -0.7717* 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 0.4593 -0.0007 0.0000 -0.1881 0.0003 0.0000 -0.7036 0.0010 0.0186 0.0697 -0.0285 -0.0189 -0.0463 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4628 -0.0093 0.1882 -0.0191 0.7075 0.0054 0.0057 0.0142 -0.0107 -0.0006 -0.0089 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0126 -0.0017 -0.0180 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.90%)p 3.01( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5861 -0.0121 -0.6078 -0.0170 0.1927 0.0068 0.0160 -0.0046 0.0044 -0.0052 0.0104 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0124 0.0173 -0.0057 138. (0.00438) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5284 -0.0091 -0.2958 -0.0179 -0.6193 0.0090 -0.0051 -0.0161 -0.0051 -0.0042 -0.0100 ( 64.78%) -0.8048* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0142 0.0098 0.0137 139. (0.04346) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4029 -0.0074 0.7116 -0.0131 -0.2796 0.0052 -0.0193 0.0076 0.0134 0.0116 0.0099 ( 59.56%) -0.7717* 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 -0.4010 0.0006 0.0000 -0.7091 0.0010 0.0000 0.2791 -0.0004 -0.0613 0.0241 0.0427 0.0369 0.0316 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 70.9 241.0 70.8 242.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 144.4 337.2 143.5 336.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 44.5 28.6 44.5 27.1 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 71.5 240.3 72.4 239.9 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 103.1 134.4 103.8 135.1 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 145.2 337.2 146.0 336.2 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 43.9 29.5 43.0 30.2 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 102.4 134.2 101.4 134.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 70.8 240.2 70.0 239.6 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 144.8 338.5 144.9 340.3 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 103.0 133.6 103.2 132.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 44.7 29.5 45.6 30.3 1.1 -- -- -- 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 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - 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 1.59 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 1.59 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 1.59 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 2.87 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 1.59 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 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.87 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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 1.59 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 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.87 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 1.59 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 1.59 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 0.55 10.49 0.068 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.60 10.49 0.071 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 /120. RY*( 7) P 17 0.62 10.49 0.072 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 0.81 10.49 0.082 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 /122. RY*( 9) P 17 0.82 10.49 0.083 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 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 1.98387 -0.69150 139(v) 2. BD ( 1) C 1 - H 3 1.98387 -0.69150 135(v) 3. BD ( 1) C 1 - H 4 1.98387 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78583 131(g),135(g),139(g),137(v) 133(v),129(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69148 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69150 127(v) 7. BD ( 1) C 5 - H 8 1.98388 -0.69151 135(v) 8. BD ( 1) C 5 - P 17 1.98028 -0.78575 139(g),127(g),135(g),132(v) 126(v),138(v) 9. BD ( 1) C 9 - H 10 1.98388 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 1.98387 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69150 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78582 127(g),131(g),139(g),136(v) 130(v),125(v) 13. BD ( 1) C 13 - H 14 1.98387 -0.69150 135(v) 14. BD ( 1) C 13 - H 15 1.98388 -0.69150 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69151 131(v) 16. BD ( 1) C 13 - P 17 1.98029 -0.78578 135(g),131(g),127(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25535 122(v),36(v),40(v),44(v) 121(v) 18. CR ( 1) C 5 1.99942 -10.25532 120(v),66(v),62(v),58(v) 19. CR ( 1) C 9 1.99942 -10.25533 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 122(v),106(v),102(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49228 22. CR ( 2) P 17 1.99865 -7.46591 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96022 24. CR ( 4) P 17 1.99983 -4.96022 25. CR ( 5) P 17 1.99983 -4.96022 26. RY*( 1) C 1 0.00114 0.96524 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65353 29. RY*( 4) C 1 0.00016 0.83862 30. RY*( 5) C 1 0.00003 2.13100 31. RY*( 6) C 1 0.00001 1.79226 32. RY*( 7) C 1 0.00001 2.14895 33. RY*( 8) C 1 0.00001 1.94519 34. RY*( 9) C 1 0.00000 3.65170 35. RY*( 10) C 1 0.00000 2.02245 36. RY*( 1) H 2 0.00059 0.56843 37. RY*( 2) H 2 0.00007 2.06282 38. RY*( 3) H 2 0.00005 2.14033 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56839 41. RY*( 2) H 3 0.00006 2.09596 42. RY*( 3) H 3 0.00006 2.10727 43. RY*( 4) H 3 0.00000 2.81560 44. RY*( 1) H 4 0.00059 0.56856 45. RY*( 2) H 4 0.00007 2.06274 46. RY*( 3) H 4 0.00005 2.14030 47. RY*( 4) H 4 0.00000 2.81545 48. RY*( 1) C 5 0.00114 0.96538 49. RY*( 2) C 5 0.00094 0.65364 50. RY*( 3) C 5 0.00094 0.65388 51. RY*( 4) C 5 0.00016 0.83825 52. RY*( 5) C 5 0.00003 2.13103 53. RY*( 6) C 5 0.00001 2.21499 54. RY*( 7) C 5 0.00000 3.56762 55. RY*( 8) C 5 0.00001 1.96051 56. RY*( 9) C 5 0.00000 1.91868 57. RY*( 10) C 5 0.00001 1.89880 58. RY*( 1) H 6 0.00059 0.56884 59. RY*( 2) H 6 0.00007 2.06256 60. RY*( 3) H 6 0.00005 2.14033 61. RY*( 4) H 6 0.00000 2.81547 62. RY*( 1) H 7 0.00059 0.56880 63. RY*( 2) H 7 0.00007 2.06260 64. RY*( 3) H 7 0.00005 2.14039 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56860 67. RY*( 2) H 8 0.00007 2.06264 68. RY*( 3) H 8 0.00005 2.14040 69. RY*( 4) H 8 0.00000 2.81556 70. RY*( 1) C 9 0.00114 0.96534 71. RY*( 2) C 9 0.00094 0.65354 72. RY*( 3) C 9 0.00094 0.65377 73. RY*( 4) C 9 0.00016 0.83848 74. RY*( 5) C 9 0.00003 2.13100 75. RY*( 6) C 9 0.00001 2.20151 76. RY*( 7) C 9 0.00000 3.61792 77. RY*( 8) C 9 0.00001 2.00071 78. RY*( 9) C 9 0.00000 1.91681 79. RY*( 10) C 9 0.00001 1.82370 80. RY*( 1) H 10 0.00059 0.56841 81. RY*( 2) H 10 0.00007 2.06279 82. RY*( 3) H 10 0.00005 2.14033 83. RY*( 4) H 10 0.00000 2.81546 84. RY*( 1) H 11 0.00059 0.56838 85. RY*( 2) H 11 0.00007 2.06282 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81551 88. RY*( 1) H 12 0.00059 0.56884 89. RY*( 2) H 12 0.00007 2.06266 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) C 13 0.00114 0.96541 93. RY*( 2) C 13 0.00094 0.65383 94. RY*( 3) C 13 0.00094 0.65386 95. RY*( 4) C 13 0.00016 0.83815 96. RY*( 5) C 13 0.00003 2.13117 97. RY*( 6) C 13 0.00000 3.54610 98. RY*( 7) C 13 0.00001 2.22064 99. RY*( 8) C 13 0.00001 1.94484 100. RY*( 9) C 13 0.00001 1.77783 101. RY*( 10) C 13 0.00000 2.07092 102. RY*( 1) H 14 0.00059 0.56871 103. RY*( 2) H 14 0.00007 2.06258 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81550 106. RY*( 1) H 15 0.00059 0.56856 107. RY*( 2) H 15 0.00007 2.06265 108. RY*( 3) H 15 0.00005 2.14039 109. RY*( 4) H 15 0.00000 2.81544 110. RY*( 1) H 16 0.00059 0.56922 111. RY*( 2) H 16 0.00006 2.09319 112. RY*( 3) H 16 0.00006 2.10952 113. RY*( 4) H 16 0.00000 2.81560 114. RY*( 1) P 17 0.00545 0.85479 115. RY*( 2) P 17 0.00545 0.85477 116. RY*( 3) P 17 0.00545 0.85463 117. RY*( 4) P 17 0.00448 0.65112 118. RY*( 5) P 17 0.00448 0.65110 119. RY*( 6) P 17 0.00205 0.50109 120. RY*( 7) P 17 0.00048 0.22990 121. RY*( 8) P 17 0.00048 0.23005 122. RY*( 9) P 17 0.00048 0.22997 123. RY*( 10) P 17 0.00000 3.25214 124. BD*( 1) C 1 - H 2 0.00438 0.27766 125. BD*( 1) C 1 - H 3 0.00438 0.27768 126. BD*( 1) C 1 - H 4 0.00438 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03178 128. BD*( 1) C 5 - H 6 0.00439 0.27759 129. BD*( 1) C 5 - H 7 0.00438 0.27768 130. BD*( 1) C 5 - H 8 0.00438 0.27772 131. BD*( 1) C 5 - P 17 0.04345 0.03179 132. BD*( 1) C 9 - H 10 0.00439 0.27763 133. BD*( 1) C 9 - H 11 0.00439 0.27763 134. BD*( 1) C 9 - H 12 0.00438 0.27769 135. BD*( 1) C 9 - P 17 0.04344 0.03181 136. BD*( 1) C 13 - H 14 0.00439 0.27767 137. BD*( 1) C 13 - H 15 0.00439 0.27765 138. BD*( 1) C 13 - H 16 0.00438 0.27765 139. BD*( 1) C 13 - P 17 0.04346 0.03184 ------------------------------- Total Lewis 49.72335 ( 99.4467%) Valence non-Lewis 0.22640 ( 0.4528%) Rydberg non-Lewis 0.05025 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27-F eb-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[P(CH 3)4]+ MOs\\1,1\C,0,1.23205553,1.27322217,-0.40320999\H,0,0.73070523,2. 17677259,-0.76028421\H,0,1.81846626,1.51920769,0.4860937\H,0,1.9047122 4,0.90675792,-1.18333837\C,0,-1.10898041,0.61969498,1.2991671\H,0,-1.6 2216837,1.52033244,0.95159113\H,0,-1.85328261,-0.14164785,1.54735376\H ,0,-0.53326116,0.8612075,2.19663668\C,0,-0.96949831,-0.39676787,-1.484 54742\H,0,-0.30954801,-0.77054111,-2.2720221\H,0,-1.71365056,-1.162698 39,-1.25018823\H,0,-1.48181759,0.49951799,-1.84419012\C,0,0.84636718,- 1.49625015,0.58864685\H,0,1.43255184,-1.26545778,1.48217768\H,0,0.1118 3364,-2.26799932,0.83400416\H,0,1.51509994,-1.87452871,-0.18908284\P,0 ,0.00004635,-0.00002118,0.00006063\\Version=ES64L-G09RevD.01\State=1-A \HF=-500.8270139\RMSD=5.822e-09\Dipole=0.0001562,0.0002087,-0.0001645\ Quadrupole=0.0010399,-0.0002894,-0.0007505,0.0028482,0.0002053,0.00046 87\PG=C01 [X(C4H12P1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:30:24 2014.