Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63974/Gau-16921.inp -scrdir=/home/scan-user-1/run/63974/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16922. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729205.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=1/1,7; 99/5=1,9=1/99; ---------- P(CH3)4 MO ---------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46021 0.63112 1.49716 H -0.8186 1.664 1.50504 H -0.82114 0.1221 2.39492 H 0.63311 0.63387 1.50465 C -0.46019 0.6311 -1.46925 H 0.63314 0.63564 -1.4757 H -0.81943 0.12088 -2.36701 H -0.82027 1.66339 -1.47818 C -0.46078 -1.93757 0.01397 H -0.82039 -2.46065 0.90422 H -0.8208 -2.46081 -0.87601 H 0.6325 -1.94571 0.01372 C -2.88335 -0.2252 0.01394 H -3.25695 0.80232 0.01413 H -3.25573 -0.73912 -0.87634 H -3.25575 -0.73947 0.904 P -1.06673 -0.2247 0.01395 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460213 0.631117 1.497163 2 1 0 -0.818603 1.664003 1.505040 3 1 0 -0.821145 0.122097 2.394924 4 1 0 0.633111 0.633865 1.504649 5 6 0 -0.460190 0.631100 -1.469253 6 1 0 0.633136 0.635639 -1.475699 7 1 0 -0.819427 0.120875 -2.367010 8 1 0 -0.820272 1.663389 -1.478177 9 6 0 -0.460776 -1.937569 0.013973 10 1 0 -0.820387 -2.460650 0.904220 11 1 0 -0.820800 -2.460814 -0.876010 12 1 0 0.632502 -1.945713 0.013721 13 6 0 -2.883354 -0.225200 0.013936 14 1 0 -3.256945 0.802318 0.014135 15 1 0 -3.255730 -0.739118 -0.876343 16 1 0 -3.255745 -0.739471 0.904003 17 15 0 -1.066735 -0.224701 0.013955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093325 0.000000 3 H 1.093320 1.780274 0.000000 4 H 1.093353 1.780073 1.780269 0.000000 5 C 2.966416 3.168875 3.914235 3.168503 0.000000 6 H 3.167544 3.471294 4.166578 2.980348 1.093354 7 H 3.914232 4.168215 4.761934 4.166866 1.093320 8 H 3.169838 2.983218 4.168512 3.474118 1.093324 9 C 2.966143 3.914415 3.168756 3.167172 2.966146 10 H 3.168648 4.168183 2.982076 3.471196 3.914337 11 H 3.914334 4.762722 4.167785 4.166346 3.168898 12 H 3.167756 4.166508 3.472614 2.979445 3.167516 13 C 2.967297 3.171068 3.168978 3.914811 2.967292 14 H 3.170236 2.985098 3.473324 4.169239 3.170425 15 H 3.914842 4.169599 4.167742 4.762068 3.169240 16 H 3.169440 3.475283 2.982016 4.167737 3.914836 17 P 1.816645 2.419112 2.418594 2.418425 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780076 1.780273 0.000000 9 C 3.168148 3.167792 3.914415 0.000000 10 H 4.166983 4.167160 4.762721 1.093377 0.000000 11 H 3.472978 2.981309 4.167932 1.093377 1.780230 12 H 2.980226 3.470845 4.166765 1.093308 1.780178 13 C 3.914812 3.169932 3.170090 2.966664 3.169491 14 H 4.168946 3.475013 2.984260 3.914786 4.168457 15 H 4.168028 2.982826 3.473571 3.168709 3.473466 16 H 4.762069 4.168378 4.168938 3.168509 2.982185 17 P 2.418432 2.418590 2.419108 1.816895 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780179 0.000000 13 C 3.169243 3.914257 0.000000 14 H 4.168356 4.762297 1.093327 0.000000 15 H 2.982134 4.167305 1.093331 1.780162 0.000000 16 H 3.472813 4.167264 1.093330 1.780164 1.780346 17 P 2.419241 2.418530 1.816619 2.419047 2.418461 16 17 16 H 0.000000 17 P 2.418459 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 -0.802925 -1.476159 -0.690265 2 1 0 -0.710885 -1.476636 -1.779708 3 1 0 -0.329917 -2.378061 -0.292539 4 1 0 -1.863044 -1.482568 -0.422817 5 6 0 -0.794668 1.490172 -0.669393 6 1 0 -1.855192 1.497708 -0.403582 7 1 0 -0.317996 2.383730 -0.257462 8 1 0 -0.700793 1.506490 -1.758558 9 6 0 -0.163549 -0.012277 1.808985 10 1 0 0.311674 -0.906769 2.220714 11 1 0 0.317081 0.873408 2.233283 12 1 0 -1.220910 -0.011030 2.087029 13 6 0 1.760795 -0.001738 -0.448864 14 1 0 1.868913 0.005408 -1.536808 15 1 0 2.251090 0.884301 -0.036653 16 1 0 2.246226 -0.895997 -0.048828 17 15 0 0.000389 0.000002 -0.000457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088054 3.3075690 3.3071144 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6381818720 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=48931764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826993610 A.U. after 11 cycles Convg = 0.2285D-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 -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53931 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11020 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03825 -0.03819 -0.03814 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19710 0.19718 0.19722 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46750 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56973 0.57662 0.57679 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74104 0.81594 0.81600 0.81601 1.09526 Alpha virt. eigenvalues -- 1.09555 1.09583 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87438 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34961 Alpha virt. eigenvalues -- 4.26246 4.27328 4.27332 4.27336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34291 -10.37616 -10.37613 -10.37613 -10.37612 1 1 C 1S 0.00000 -0.04626 0.77879 0.60675 0.09545 2 2S 0.00007 -0.00221 0.03929 0.03078 0.00498 3 2PX 0.00004 -0.00005 0.00013 0.00012 0.00002 4 2PY 0.00007 -0.00002 0.00029 0.00018 0.00003 5 2PZ 0.00003 0.00000 0.00012 0.00012 -0.00003 6 3S 0.00069 -0.00010 -0.01233 -0.01071 -0.00264 7 3PX -0.00003 -0.00017 -0.00040 -0.00088 -0.00057 8 3PY -0.00006 -0.00063 -0.00091 -0.00143 -0.00100 9 3PZ -0.00003 -0.00034 -0.00035 -0.00080 -0.00031 10 4XX -0.00002 0.00039 -0.00705 -0.00546 -0.00085 11 4YY -0.00011 0.00042 -0.00713 -0.00564 -0.00090 12 4ZZ -0.00001 0.00044 -0.00703 -0.00545 -0.00088 13 4XY -0.00009 -0.00005 -0.00011 -0.00012 -0.00004 14 4XZ -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 15 4YZ -0.00007 0.00000 -0.00010 -0.00009 -0.00007 16 2 H 1S -0.00007 0.00005 -0.00011 -0.00002 0.00001 17 2S -0.00033 -0.00061 0.00178 0.00064 0.00030 18 3PX -0.00001 -0.00004 0.00003 0.00003 0.00002 19 3PY -0.00001 -0.00002 0.00006 -0.00001 0.00004 20 3PZ -0.00004 -0.00003 -0.00015 -0.00017 0.00000 21 3 H 1S -0.00007 0.00005 -0.00008 -0.00006 0.00004 22 2S -0.00033 -0.00063 0.00132 0.00133 -0.00037 23 3PX 0.00000 -0.00003 0.00009 0.00009 0.00002 24 3PY -0.00004 -0.00004 -0.00015 -0.00006 -0.00006 25 3PZ 0.00000 0.00001 0.00008 0.00008 -0.00001 26 4 H 1S -0.00007 0.00001 -0.00011 -0.00003 0.00004 27 2S -0.00033 0.00015 0.00180 0.00079 -0.00041 28 3PX -0.00004 0.00004 -0.00015 -0.00015 -0.00007 29 3PY -0.00001 0.00004 0.00006 0.00000 -0.00002 30 3PZ 0.00000 0.00001 0.00005 0.00006 -0.00002 31 5 C 1S 0.00000 -0.04516 -0.61572 0.77134 0.09900 32 2S 0.00007 -0.00216 -0.03103 0.03908 0.00516 33 2PX 0.00004 -0.00005 -0.00010 0.00015 0.00002 34 2PY -0.00007 0.00002 0.00024 -0.00024 -0.00003 35 2PZ 0.00003 0.00000 -0.00008 0.00014 -0.00003 36 3S 0.00069 -0.00012 0.00948 -0.01329 -0.00270 37 3PX -0.00003 -0.00016 0.00017 -0.00094 -0.00057 38 3PY 0.00006 0.00064 -0.00055 0.00162 0.00101 39 3PZ -0.00003 -0.00033 0.00014 -0.00084 -0.00029 40 4XX -0.00002 0.00038 0.00558 -0.00695 -0.00088 41 4YY -0.00011 0.00040 0.00562 -0.00715 -0.00094 42 4ZZ 0.00000 0.00043 0.00557 -0.00693 -0.00091 43 4XY 0.00009 0.00005 -0.00008 0.00014 0.00004 44 4XZ -0.00004 -0.00002 0.00005 -0.00005 -0.00004 45 4YZ 0.00007 0.00000 -0.00007 0.00011 0.00007 46 6 H 1S -0.00007 0.00001 0.00010 -0.00005 0.00004 47 2S -0.00033 0.00016 -0.00156 0.00119 -0.00041 48 3PX -0.00004 0.00004 0.00011 -0.00018 -0.00007 49 3PY 0.00001 -0.00004 0.00006 -0.00001 0.00002 50 3PZ 0.00000 0.00001 -0.00004 0.00007 -0.00002 51 7 H 1S -0.00007 0.00005 0.00007 -0.00008 0.00004 52 2S -0.00033 -0.00062 -0.00098 0.00160 -0.00036 53 3PX 0.00000 -0.00003 -0.00007 0.00011 0.00002 54 3PY 0.00004 0.00004 -0.00013 0.00009 0.00006 55 3PZ 0.00000 0.00001 -0.00006 0.00010 -0.00001 56 8 H 1S -0.00007 0.00005 0.00010 -0.00005 0.00000 57 2S -0.00033 -0.00061 -0.00158 0.00103 0.00031 58 3PX -0.00001 -0.00004 -0.00002 0.00003 0.00002 59 3PY 0.00002 0.00002 0.00006 0.00000 -0.00004 60 3PZ -0.00004 -0.00003 0.00011 -0.00020 0.00000 61 9 C 1S 0.00000 -0.02871 -0.01391 -0.13886 0.98266 62 2S 0.00007 -0.00133 -0.00068 -0.00682 0.04972 63 2PX 0.00001 -0.00005 0.00000 0.00002 0.00004 64 2PY 0.00000 0.00000 0.00005 -0.00001 0.00000 65 2PZ -0.00009 0.00002 0.00001 0.00009 -0.00041 66 3S 0.00068 -0.00037 0.00007 0.00094 -0.01651 67 3PX -0.00001 0.00011 -0.00002 -0.00019 -0.00021 68 3PY 0.00000 -0.00001 -0.00020 0.00002 -0.00001 69 3PZ 0.00007 0.00075 0.00012 0.00097 0.00221 70 4XX 0.00002 0.00027 0.00013 0.00128 -0.00880 71 4YY 0.00002 0.00028 0.00013 0.00127 -0.00880 72 4ZZ -0.00018 0.00022 0.00012 0.00121 -0.00920 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00002 0.00005 0.00000 -0.00002 0.00004 75 4YZ 0.00000 0.00000 -0.00005 0.00001 0.00000 76 10 H 1S -0.00007 0.00005 0.00003 0.00005 -0.00009 77 2S -0.00033 -0.00058 -0.00059 -0.00047 0.00177 78 3PX 0.00001 -0.00002 0.00002 0.00000 0.00011 79 3PY -0.00002 -0.00003 -0.00001 0.00003 -0.00020 80 3PZ 0.00003 0.00004 0.00007 -0.00001 0.00004 81 11 H 1S -0.00007 0.00005 -0.00002 0.00006 -0.00009 82 2S -0.00033 -0.00058 0.00047 -0.00059 0.00177 83 3PX 0.00001 -0.00002 -0.00002 0.00001 0.00011 84 3PY 0.00002 0.00003 -0.00001 -0.00002 0.00020 85 3PZ 0.00003 0.00004 -0.00007 0.00000 0.00005 86 12 H 1S -0.00007 0.00001 0.00001 0.00008 -0.00009 87 2S -0.00033 0.00020 -0.00012 -0.00101 0.00172 88 3PX -0.00003 0.00002 0.00000 -0.00001 -0.00023 89 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 90 3PZ 0.00003 -0.00005 0.00001 0.00005 0.00002 91 13 C 1S 0.00000 0.99041 0.00790 0.05953 0.03750 92 2S 0.00007 0.05006 0.00042 0.00318 0.00206 93 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 94 2PY 0.00000 0.00000 0.00005 -0.00001 0.00000 95 2PZ 0.00002 0.00010 0.00000 0.00003 -0.00004 96 3S 0.00069 -0.01631 -0.00027 -0.00216 -0.00173 97 3PX 0.00007 0.00187 0.00014 0.00114 0.00112 98 3PY 0.00000 0.00000 -0.00020 0.00002 0.00000 99 3PZ -0.00002 -0.00047 -0.00005 -0.00043 -0.00013 100 4XX -0.00017 -0.00923 -0.00008 -0.00064 -0.00040 101 4YY 0.00002 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128 3PY -0.00001 -0.00101 0.00002 0.00000 0.00000 129 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 4S -0.00215 -0.00430 0.00001 -0.00003 0.00000 131 4PX -0.00232 -0.00411 0.00006 -0.00004 0.00000 132 4PY 0.00240 0.00356 0.00006 0.00000 0.00000 133 4PZ -0.00007 -0.00011 0.00000 0.00000 0.00002 134 5XX 0.00004 -0.00035 0.00001 0.00000 0.00000 135 5YY 0.00001 0.00045 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.00015 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00068 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.20910 117 2S 0.08934 0.09546 118 3PX 0.00000 0.00000 0.00027 119 3PY 0.00000 0.00000 0.00000 0.00037 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 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 0.00025 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00389 0.00004 -0.00001 0.00000 127 3PX -0.00127 -0.00934 0.00021 -0.00001 0.00000 128 3PY -0.00001 -0.00103 0.00002 0.00000 0.00000 129 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 130 4S -0.00215 -0.00430 0.00001 -0.00003 0.00000 131 4PX -0.00235 -0.00415 0.00006 -0.00004 0.00000 132 4PY 0.00245 0.00364 0.00006 0.00000 0.00000 133 4PZ -0.00009 -0.00014 0.00000 0.00000 0.00002 134 5XX 0.00004 -0.00037 0.00001 0.00000 0.00000 135 5YY 0.00001 0.00046 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.00015 0.00000 0.00000 0.00000 137 5XY 0.00015 0.00069 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28868 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04479 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04478 126 3S -0.00004 -0.07693 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04117 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04117 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04117 130 4S 0.00143 -0.03919 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 -0.00410 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 0.91184 127 3PX 0.00000 0.51052 128 3PY 0.00000 0.00000 0.51052 129 3PZ 0.00000 0.00000 0.00000 0.51047 130 4S 0.19945 0.00000 0.00000 0.00000 0.08824 131 4PX 0.00000 0.05781 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05780 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05783 0.00000 134 5XX -0.00851 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00119 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 0.04350 133 4PZ 0.00000 0.00000 0.04347 134 5XX 0.00000 0.00000 0.00000 0.01522 135 5YY 0.00000 0.00000 0.00000 -0.00165 0.01405 136 5ZZ 0.00000 0.00000 0.00000 -0.00245 -0.00206 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 0.01644 137 5XY 0.00000 0.01134 138 5XZ 0.00000 0.00000 0.00815 139 5YZ 0.00000 0.00000 0.00000 0.00969 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.72255 4 2PY 0.68516 5 2PZ 0.72681 6 3S 0.69096 7 3PX 0.35418 8 3PY 0.31130 9 3PZ 0.35899 10 4XX -0.00769 11 4YY -0.00704 12 4ZZ -0.00724 13 4XY 0.00440 14 4XZ 0.00276 15 4YZ 0.00332 16 2 H 1S 0.51534 17 2S 0.27859 18 3PX 0.00233 19 3PY 0.00250 20 3PZ 0.00799 21 3 H 1S 0.51536 22 2S 0.27860 23 3PX 0.00324 24 3PY 0.00663 25 3PZ 0.00295 26 4 H 1S 0.51535 27 2S 0.27861 28 3PX 0.00775 29 3PY 0.00250 30 3PZ 0.00257 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72288 34 2PY 0.68414 35 2PZ 0.72750 36 3S 0.69096 37 3PX 0.35455 38 3PY 0.31013 39 3PZ 0.35978 40 4XX -0.00768 41 4YY -0.00700 42 4ZZ -0.00725 43 4XY 0.00438 44 4XZ 0.00277 45 4YZ 0.00331 46 6 H 1S 0.51535 47 2S 0.27861 48 3PX 0.00775 49 3PY 0.00251 50 3PZ 0.00257 51 7 H 1S 0.51536 52 2S 0.27860 53 3PX 0.00326 54 3PY 0.00657 55 3PZ 0.00300 56 8 H 1S 0.51534 57 2S 0.27859 58 3PX 0.00233 59 3PY 0.00251 60 3PZ 0.00798 61 9 C 1S 1.99197 62 2S 0.68068 63 2PX 0.73769 64 2PY 0.73834 65 2PZ 0.65836 66 3S 0.69104 67 3PX 0.37145 68 3PY 0.37234 69 3PZ 0.28076 70 4XX -0.00793 71 4YY -0.00843 72 4ZZ -0.00479 73 4XY 0.00511 74 4XZ 0.00179 75 4YZ 0.00276 76 10 H 1S 0.51534 77 2S 0.27865 78 3PX 0.00326 79 3PY 0.00594 80 3PZ 0.00362 81 11 H 1S 0.51534 82 2S 0.27865 83 3PX 0.00329 84 3PY 0.00586 85 3PZ 0.00368 86 12 H 1S 0.51538 87 2S 0.27862 88 3PX 0.00745 89 3PY 0.00224 90 3PZ 0.00313 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.66263 94 2PY 0.73838 95 2PZ 0.73353 96 3S 0.69097 97 3PX 0.28560 98 3PY 0.37221 99 3PZ 0.36665 100 4XX -0.00552 101 4YY -0.00842 102 4ZZ -0.00736 103 4XY 0.00384 104 4XZ 0.00195 105 4YZ 0.00403 106 14 H 1S 0.51534 107 2S 0.27857 108 3PX 0.00272 109 3PY 0.00224 110 3PZ 0.00787 111 15 H 1S 0.51535 112 2S 0.27858 113 3PX 0.00396 114 3PY 0.00586 115 3PZ 0.00300 116 16 H 1S 0.51535 117 2S 0.27858 118 3PX 0.00394 119 3PY 0.00593 120 3PZ 0.00295 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21073 127 3PX 0.79621 128 3PY 0.79618 129 3PZ 0.79612 130 4S 0.14935 131 4PX 0.13205 132 4PY 0.13195 133 4PZ 0.13198 134 5XX 0.02152 135 5YY 0.01873 136 5ZZ 0.02432 137 5XY 0.04243 138 5XZ 0.03115 139 5YZ 0.03660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135799 0.377526 0.377507 0.377472 -0.032248 -0.001801 2 H 0.377526 0.484026 -0.016359 -0.016386 -0.001786 -0.000138 3 H 0.377507 -0.016359 0.484077 -0.016371 0.001667 0.000006 4 H 0.377472 -0.016386 -0.016371 0.484107 -0.001798 0.000785 5 C -0.032248 -0.001786 0.001667 -0.001798 5.135807 0.377473 6 H -0.001801 -0.000138 0.000006 0.000785 0.377473 0.484105 7 H 0.001667 0.000006 -0.000029 0.000006 0.377508 -0.016371 8 H -0.001782 0.000784 0.000006 -0.000137 0.377525 -0.016385 9 C -0.032258 0.001666 -0.001788 -0.001803 -0.032257 -0.001798 10 H -0.001787 0.000006 0.000785 -0.000138 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001788 -0.000137 12 H -0.001798 0.000006 -0.000137 0.000788 -0.001798 0.000786 13 C -0.032189 -0.001781 -0.001793 0.001665 -0.032187 0.001665 14 H -0.001784 0.000779 -0.000137 0.000006 -0.001785 0.000006 15 H 0.001664 0.000005 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001793 -0.000137 0.000783 0.000006 0.001664 -0.000029 17 P 0.345261 -0.021435 -0.021438 -0.021387 0.345254 -0.021387 7 8 9 10 11 12 1 C 0.001667 -0.001782 -0.032258 -0.001787 0.001666 -0.001798 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001788 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001803 -0.000138 0.000006 0.000788 5 C 0.377508 0.377525 -0.032257 0.001666 -0.001788 -0.001798 6 H -0.016371 -0.016385 -0.001798 0.000006 -0.000137 0.000786 7 H 0.484079 -0.016360 -0.001793 0.000006 0.000786 -0.000138 8 H -0.016360 0.484027 0.001666 -0.000029 0.000006 0.000006 9 C -0.001793 0.001666 5.135908 0.377502 0.377500 0.377484 10 H 0.000006 -0.000029 0.377502 0.484096 -0.016377 -0.016379 11 H 0.000786 0.000006 0.377500 -0.016377 0.484098 -0.016380 12 H -0.000138 0.000006 0.377484 -0.016379 -0.016380 0.484144 13 C -0.001789 -0.001786 -0.032238 -0.001786 -0.001787 0.001666 14 H -0.000137 0.000781 0.001664 0.000005 0.000005 -0.000029 15 H 0.000782 -0.000137 -0.001794 -0.000137 0.000784 0.000006 16 H 0.000005 0.000006 -0.001794 0.000783 -0.000137 0.000006 17 P -0.021439 -0.021433 0.345284 -0.021416 -0.021413 -0.021404 13 14 15 16 17 1 C -0.032189 -0.001784 0.001664 -0.001793 0.345261 2 H -0.001781 0.000779 0.000005 -0.000137 -0.021435 3 H -0.001793 -0.000137 0.000006 0.000783 -0.021438 4 H 0.001665 0.000006 -0.000029 0.000006 -0.021387 5 C -0.032187 -0.001785 -0.001792 0.001664 0.345254 6 H 0.001665 0.000006 0.000006 -0.000029 -0.021387 7 H -0.001789 -0.000137 0.000782 0.000005 -0.021439 8 H -0.001786 0.000781 -0.000137 0.000006 -0.021433 9 C -0.032238 0.001664 -0.001794 -0.001794 0.345284 10 H -0.001786 0.000005 -0.000137 0.000783 -0.021416 11 H -0.001787 0.000005 0.000784 -0.000137 -0.021413 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021404 13 C 5.135788 0.377505 0.377507 0.377507 0.345193 14 H 0.377505 0.484019 -0.016377 -0.016376 -0.021406 15 H 0.377507 -0.016377 0.484049 -0.016362 -0.021420 16 H 0.377507 -0.016376 -0.016362 0.484049 -0.021419 17 P 0.345193 -0.021406 -0.021420 -0.021419 13.150087 Mulliken atomic charges: 1 1 C -0.511120 2 H 0.193247 3 H 0.193213 4 H 0.193210 5 C -0.511126 6 H 0.193211 7 H 0.193212 8 H 0.193245 9 C -0.511150 10 H 0.193195 11 H 0.193193 12 H 0.193173 13 C -0.511160 14 H 0.193262 15 H 0.193240 16 H 0.193239 17 P 0.725919 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068549 5 C 0.068542 9 C 0.068410 13 C 0.068581 17 P 0.725919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.2964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.0012 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2566 YY= -31.2627 ZZ= -31.2642 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0046 YY= -0.0015 ZZ= -0.0031 XY= 0.0000 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9239 YYY= 0.0397 ZZZ= 2.2384 XYY= -1.5170 XXY= -0.0087 XXZ= -0.9630 XZZ= -0.3963 YZZ= -0.0310 YYZ= -1.2920 XYZ= -0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3939 YYYY= -235.0561 ZZZZ= -231.3151 XXXY= 0.0188 XXXZ= -4.3320 YYYX= -0.1199 YYYZ= 0.0181 ZZZX= -1.5066 ZZZY= -0.0865 XXYY= -79.4138 XXZZ= -83.0664 YYZZ= -81.2425 XXYZ= 0.0682 YYXZ= 5.8498 ZZXY= 0.1011 N-N= 2.626381818720D+02 E-N=-1.693492004811D+03 KE= 4.978516419095D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342914 106.043712 2 O -10.376159 15.881803 3 O -10.376135 15.881654 4 O -10.376132 15.881996 5 O -10.376118 15.881959 6 O -6.808307 15.682485 7 O -4.969852 14.704905 8 O -4.969852 14.704899 9 O -4.969851 14.704899 10 O -0.992631 1.499271 11 O -0.890853 1.374033 12 O -0.890806 1.374073 13 O -0.890747 1.374024 14 O -0.733030 1.627686 15 O -0.633706 1.029705 16 O -0.633688 1.029732 17 O -0.633641 1.029755 18 O -0.602216 0.965620 19 O -0.602193 0.965630 20 O -0.578759 1.048060 21 O -0.578715 1.048063 22 O -0.578704 1.048066 23 O -0.539314 1.381220 24 O -0.539266 1.381301 25 O -0.539238 1.381269 26 V -0.110203 1.504620 27 V -0.110129 1.504370 28 V -0.110007 1.504077 29 V -0.101486 0.893356 30 V -0.051201 2.726099 31 V -0.041304 0.829231 32 V -0.041278 0.829271 33 V -0.038246 0.863318 34 V -0.038190 0.863106 35 V -0.038143 0.862866 36 V 0.006343 1.142994 37 V 0.006360 1.143639 38 V 0.006386 1.143385 39 V 0.025536 1.012179 40 V 0.025540 1.012195 41 V 0.025570 1.012253 42 V 0.197104 1.952774 43 V 0.197185 1.952377 44 V 0.197221 1.952154 45 V 0.247586 1.735045 46 V 0.247593 1.735132 47 V 0.296718 1.650342 48 V 0.435722 1.924896 49 V 0.435826 1.924685 50 V 0.435931 1.925212 51 V 0.467425 1.878359 52 V 0.467496 1.878803 53 V 0.467515 1.878374 54 V 0.474037 1.859063 55 V 0.569725 1.891031 56 V 0.569730 1.891106 57 V 0.576622 1.779325 58 V 0.576790 1.779325 59 V 0.577052 1.779362 60 V 0.685379 2.264258 61 V 0.685483 2.264908 62 V 0.685552 2.265398 63 V 0.697355 2.477848 64 V 0.697375 2.477606 65 V 0.697417 2.477392 66 V 0.711093 2.552053 67 V 0.715963 2.658211 68 V 0.716093 2.657175 69 V 0.716095 2.657594 70 V 0.741010 2.421933 71 V 0.741036 2.422040 72 V 0.815936 2.752169 73 V 0.815997 2.751885 74 V 0.816014 2.752206 75 V 1.095261 2.253985 76 V 1.095553 2.254418 77 V 1.095827 2.254786 78 V 1.228199 2.454444 79 V 1.228245 2.454424 80 V 1.228249 2.454448 81 V 1.238547 2.315026 82 V 1.307098 2.553785 83 V 1.307105 2.553811 84 V 1.505072 2.728408 85 V 1.505598 2.729005 86 V 1.506139 2.729633 87 V 1.750843 3.727681 88 V 1.852352 2.841551 89 V 1.852387 2.841608 90 V 1.852388 2.841493 91 V 1.853354 2.835641 92 V 1.874376 3.113463 93 V 1.874378 3.113486 94 V 1.880119 3.197347 95 V 1.880127 3.197301 96 V 1.880204 3.197549 97 V 1.932711 3.277341 98 V 1.932748 3.277426 99 V 1.932762 3.277194 100 V 1.965026 3.590558 101 V 1.965105 3.591063 102 V 1.965134 3.591017 103 V 2.146611 3.208269 104 V 2.146638 3.208224 105 V 2.146738 3.208341 106 V 2.190686 3.327307 107 V 2.190783 3.327537 108 V 2.190836 3.327698 109 V 2.193772 3.378724 110 V 2.193809 3.378755 111 V 2.419807 3.507180 112 V 2.475194 3.540599 113 V 2.475244 3.540636 114 V 2.475324 3.540679 115 V 2.611249 3.783763 116 V 2.611278 3.783816 117 V 2.653520 3.780447 118 V 2.653540 3.780485 119 V 2.653649 3.780595 120 V 2.673650 3.825077 121 V 2.673811 3.825257 122 V 2.673849 3.825268 123 V 2.958066 5.191509 124 V 3.006319 4.925487 125 V 3.006342 4.925583 126 V 3.006379 4.925543 127 V 3.224527 5.072986 128 V 3.224568 5.073033 129 V 3.224590 5.073032 130 V 3.243244 5.075834 131 V 3.243271 5.075944 132 V 3.251582 5.055025 133 V 3.251606 5.055041 134 V 3.251629 5.055054 135 V 3.349609 10.516023 136 V 4.262455 9.986894 137 V 4.273277 10.004824 138 V 4.273319 10.004946 139 V 4.273356 10.004998 Total kinetic energy from orbitals= 4.978516419095D+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 MO 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 -10.25530 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.29659 -0.31100 6 C 1 px Ryd( 3p) 0.00121 0.49541 7 C 1 py Val( 2p) 1.24707 -0.33140 8 C 1 py Ryd( 3p) 0.00204 0.47695 9 C 1 pz Val( 2p) 1.30222 -0.30873 10 C 1 pz Ryd( 3p) 0.00113 0.49765 11 C 1 dxy Ryd( 3d) 0.00073 1.98000 12 C 1 dxz Ryd( 3d) 0.00044 1.91328 13 C 1 dyz Ryd( 3d) 0.00056 1.91629 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.11918 15 C 1 dz2 Ryd( 3d) 0.00073 2.29827 16 H 2 S Val( 1S) 0.70110 -0.07618 17 H 2 S Ryd( 2S) 0.00056 0.49619 18 H 2 px Ryd( 2p) 0.00006 2.13932 19 H 2 py Ryd( 2p) 0.00008 2.12232 20 H 2 pz Ryd( 2p) 0.00034 2.83407 21 H 3 S Val( 1S) 0.70114 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00010 2.26230 24 H 3 py Ryd( 2p) 0.00029 2.60685 25 H 3 pz Ryd( 2p) 0.00009 2.22657 26 H 4 S Val( 1S) 0.70114 -0.07630 27 H 4 S Ryd( 2S) 0.00056 0.49636 28 H 4 px Ryd( 2p) 0.00033 2.79660 29 H 4 py Ryd( 2p) 0.00008 2.12234 30 H 4 pz Ryd( 2p) 0.00007 2.17671 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.29703 -0.31082 36 C 5 px Ryd( 3p) 0.00121 0.49557 37 C 5 py Val( 2p) 1.24573 -0.33195 38 C 5 py Ryd( 3p) 0.00206 0.47645 39 C 5 pz Val( 2p) 1.30314 -0.30835 40 C 5 pz Ryd( 3p) 0.00111 0.49799 41 C 5 dxy Ryd( 3d) 0.00072 1.97854 42 C 5 dxz Ryd( 3d) 0.00044 1.91526 43 C 5 dyz Ryd( 3d) 0.00054 1.91937 44 C 5 dx2y2 Ryd( 3d) 0.00057 2.11680 45 C 5 dz2 Ryd( 3d) 0.00074 2.29705 46 H 6 S Val( 1S) 0.70114 -0.07630 47 H 6 S Ryd( 2S) 0.00056 0.49635 48 H 6 px Ryd( 2p) 0.00033 2.79715 49 H 6 py Ryd( 2p) 0.00008 2.12204 50 H 6 pz Ryd( 2p) 0.00007 2.17647 51 H 7 S Val( 1S) 0.70114 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00010 2.26444 54 H 7 py Ryd( 2p) 0.00029 2.59778 55 H 7 pz Ryd( 2p) 0.00009 2.23351 56 H 8 S Val( 1S) 0.70110 -0.07618 57 H 8 S Ryd( 2S) 0.00056 0.49620 58 H 8 px Ryd( 2p) 0.00006 2.13964 59 H 8 py Ryd( 2p) 0.00008 2.12230 60 H 8 pz Ryd( 2p) 0.00034 2.83378 61 C 9 S Cor( 1S) 1.99942 -10.25530 62 C 9 S Val( 2S) 1.20606 -0.52897 63 C 9 S Ryd( 3S) 0.00142 1.00842 64 C 9 S Ryd( 4S) 0.00001 4.10808 65 C 9 px Val( 2p) 1.31659 -0.30272 66 C 9 px Ryd( 3p) 0.00089 0.50295 67 C 9 py Val( 2p) 1.31752 -0.30238 68 C 9 py Ryd( 3p) 0.00087 0.50343 69 C 9 pz Val( 2p) 1.21165 -0.34590 70 C 9 pz Ryd( 3p) 0.00263 0.46380 71 C 9 dxy Ryd( 3d) 0.00061 2.12913 72 C 9 dxz Ryd( 3d) 0.00013 1.87103 73 C 9 dyz Ryd( 3d) 0.00018 1.96143 74 C 9 dx2y2 Ryd( 3d) 0.00070 2.22362 75 C 9 dz2 Ryd( 3d) 0.00139 2.04171 76 H 10 S Val( 1S) 0.70115 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49624 78 H 10 px Ryd( 2p) 0.00010 2.27109 79 H 10 py Ryd( 2p) 0.00023 2.60673 80 H 10 pz Ryd( 2p) 0.00015 2.21782 81 H 11 S Val( 1S) 0.70115 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49625 83 H 11 px Ryd( 2p) 0.00010 2.27410 84 H 11 py Ryd( 2p) 0.00023 2.59742 85 H 11 pz Ryd( 2p) 0.00015 2.22411 86 H 12 S Val( 1S) 0.70120 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49633 88 H 12 px Ryd( 2p) 0.00031 2.79317 89 H 12 py Ryd( 2p) 0.00005 2.14038 90 H 12 pz Ryd( 2p) 0.00013 2.16237 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20603 -0.52904 93 C 13 S Ryd( 3S) 0.00141 1.00819 94 C 13 S Ryd( 4S) 0.00001 4.10818 95 C 13 px Val( 2p) 1.21727 -0.34367 96 C 13 px Ryd( 3p) 0.00253 0.46580 97 C 13 py Val( 2p) 1.31752 -0.30242 98 C 13 py Ryd( 3p) 0.00087 0.50316 99 C 13 pz Val( 2p) 1.31110 -0.30510 100 C 13 pz Ryd( 3p) 0.00098 0.50087 101 C 13 dxy Ryd( 3d) 0.00027 2.05281 102 C 13 dxz Ryd( 3d) 0.00029 1.84047 103 C 13 dyz Ryd( 3d) 0.00052 2.03781 104 C 13 dx2y2 Ryd( 3d) 0.00108 2.00929 105 C 13 dz2 Ryd( 3d) 0.00085 2.28655 106 H 14 S Val( 1S) 0.70108 -0.07620 107 H 14 S Ryd( 2S) 0.00056 0.49621 108 H 14 px Ryd( 2p) 0.00010 2.12283 109 H 14 py Ryd( 2p) 0.00005 2.14040 110 H 14 pz Ryd( 2p) 0.00033 2.83236 111 H 15 S Val( 1S) 0.70111 -0.07627 112 H 15 S Ryd( 2S) 0.00056 0.49631 113 H 15 px Ryd( 2p) 0.00017 2.26149 114 H 15 py Ryd( 2p) 0.00023 2.59781 115 H 15 pz Ryd( 2p) 0.00009 2.23628 116 H 16 S Val( 1S) 0.70112 -0.07627 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00017 2.25866 119 H 16 py Ryd( 2p) 0.00023 2.60636 120 H 16 pz Ryd( 2p) 0.00009 2.23057 121 P 17 S Cor( 1S) 2.00000 -76.49198 122 P 17 S Cor( 2S) 1.99865 -7.46639 123 P 17 S Val( 3S) 1.03722 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25230 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75040 -0.24738 128 P 17 px Ryd( 4p) 0.00056 0.22906 129 P 17 py Cor( 2p) 1.99983 -4.96024 130 P 17 py Val( 3p) 0.75043 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96024 133 P 17 pz Val( 3p) 0.75053 -0.24761 134 P 17 pz Ryd( 4p) 0.00056 0.22871 135 P 17 dxy Ryd( 3d) 0.00845 0.78292 136 P 17 dxz Ryd( 3d) 0.00632 0.71219 137 P 17 dyz Ryd( 3d) 0.00735 0.74639 138 P 17 dx2y2 Ryd( 3d) 0.00960 0.82097 139 P 17 dz2 Ryd( 3d) 0.01121 0.87420 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 -1.06016 1.99942 5.05192 0.00882 7.06016 H 2 0.29786 0.00000 0.70110 0.00104 0.70214 H 3 0.29781 0.00000 0.70114 0.00104 0.70219 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06016 1.99942 5.05192 0.00882 7.06016 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29781 0.00000 0.70114 0.00104 0.70219 H 8 0.29786 0.00000 0.70110 0.00104 0.70214 C 9 -1.06006 1.99942 5.05182 0.00883 7.06006 H 10 0.29781 0.00000 0.70115 0.00104 0.70219 H 11 0.29781 0.00000 0.70115 0.00104 0.70219 H 12 0.29776 0.00000 0.70120 0.00104 0.70224 C 13 -1.06015 1.99942 5.05191 0.00882 7.06015 H 14 0.29787 0.00000 0.70108 0.00104 0.70213 H 15 0.29784 0.00000 0.70111 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66663 9.99814 3.28858 0.04665 13.33337 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 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 49.72332 0.27668 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 31.72752 ( 99.149% of 32) ================== ============================ Total Lewis 49.72332 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22641 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27668 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98387) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0760 0.0102 -0.0048 0.0184 0.8628 0.0062 -0.0021 0.0060 0.0051 0.0006 -0.0191 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0003 -0.0026 -0.0219 2. (1.98386) 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 0.3784 -0.0110 -0.7112 -0.0165 0.3182 -0.0095 -0.0132 0.0098 -0.0111 -0.0043 -0.0044 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0075 0.0197 -0.0063 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8392 0.0077 0.0000 0.0184 -0.2148 0.0092 0.0045 0.0111 -0.0029 -0.0149 0.0076 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0027 0.0038 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3822 -0.0070 0.7021 -0.0129 0.3278 -0.0060 0.0181 0.0084 0.0155 -0.0117 -0.0082 ( 40.43%) 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 -0.3805 0.0006 0.0000 -0.6997 0.0010 0.0000 -0.3272 0.0004 0.0574 0.0269 0.0494 -0.0372 -0.0261 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8395 0.0076 -0.0009 -0.0186 -0.2135 0.0089 -0.0045 0.0110 0.0029 -0.0149 0.0077 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 0.0028 0.0039 6. (1.98386) 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 0.4987 -0.0070 0.0005 0.3813 -0.0109 0.7046 0.0167 0.3294 -0.0092 0.0130 0.0101 0.0112 -0.0040 -0.0041 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0076 -0.0196 -0.0066 7. (1.98388) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0774 0.0101 -0.0077 -0.0185 0.8627 0.0060 0.0021 0.0060 -0.0046 0.0005 -0.0192 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0029 -0.0218 8. (1.98030) 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 0.3783 -0.0069 -0.7088 0.0130 0.3179 -0.0059 -0.0181 0.0081 -0.0152 -0.0121 -0.0086 ( 40.43%) 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 -0.3766 0.0006 0.0000 0.7064 -0.0010 0.0000 -0.3173 0.0004 -0.0574 0.0258 -0.0483 -0.0385 -0.0273 9. (1.98389) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3780 -0.0031 -0.7103 0.0018 0.3206 0.0216 -0.0152 0.0031 -0.0061 -0.0095 -0.0079 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0087 0.0170 -0.0110 10. (1.98389) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3823 -0.0031 0.7034 -0.0021 0.3306 0.0216 0.0152 0.0034 0.0064 -0.0092 -0.0078 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0168 -0.0112 11. (1.98386) 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 0.8392 -0.0002 -0.0010 0.0002 -0.2146 -0.0220 0.0001 0.0026 0.0000 -0.0185 0.0090 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0000 0.0085 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0783 0.0014 -0.0058 0.0001 0.8605 -0.0158 0.0000 0.0045 0.0003 -0.0002 -0.0287 ( 40.44%) 0.6359* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 -0.0001 -0.4999 0.0008 0.0000 0.0000 0.0775 -0.0001 0.0000 0.0058 0.0000 0.0000 -0.8577 0.0013 -0.0001 0.0143 0.0011 -0.0006 -0.0912 13. (1.98387) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0797 -0.0217 -0.0057 0.0000 0.8625 0.0032 0.0000 -0.0028 0.0003 -0.0015 -0.0205 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0001 -0.0214 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 0.3834 0.0209 0.7036 -0.0019 0.3290 -0.0065 0.0086 0.0038 0.0142 -0.0108 -0.0050 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0124 -0.0168 -0.0070 15. (1.98384) 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 0.3795 0.0209 -0.7102 0.0019 0.3193 -0.0065 -0.0086 0.0036 -0.0139 -0.0111 -0.0053 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0123 0.0169 -0.0068 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8374 -0.0154 -0.0008 0.0000 -0.2130 0.0039 0.0000 0.0120 0.0000 -0.0236 0.0119 ( 40.44%) 0.6359* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5001 0.0009 0.0000 0.0000 -0.8343 0.0012 0.0000 0.0008 0.0000 0.0000 0.2128 -0.0003 0.0001 0.0383 0.0000 -0.0751 0.0377 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 -0.0002 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 0.0002 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 0.0000 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 0.0002 0.0000 0.0000 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( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0081 -0.2575 -0.0150 -0.4893 -0.0070 -0.2344 0.1047 0.0480 0.0879 -0.0650 -0.0492 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0061 0.0005 -0.0062 -0.8386 0.0033 0.4616 -0.0002 -0.0239 -0.1405 0.0029 -0.0165 -0.2505 0.0146 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 -0.0002 0.0059 0.0005 -0.0015 -0.1967 -0.0024 -0.3113 0.0065 0.8838 -0.0174 0.0464 0.1403 0.0159 0.2467 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0126 0.3324 -0.0231 0.6109 -0.0108 0.2853 0.2782 0.1300 0.2390 -0.1801 -0.1269 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 31. (0.00001) RY*( 6) C 1 s( 0.81%)p 9.55( 7.70%)d99.99( 91.49%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 0.62%)d99.99( 99.38%) 33. (0.00001) RY*( 8) C 1 s( 4.87%)p 0.62( 3.04%)d18.90( 92.09%) 34. (0.00000) RY*( 9) C 1 s( 79.26%)p 0.02( 1.21%)d 0.25( 19.53%) 35. (0.00001) RY*(10) C 1 s( 2.26%)p 2.43( 5.48%)d40.89( 92.27%) 36. (0.00058) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1067 0.1872 0.0286 37. (0.00005) RY*( 2) H 2 s( 1.21%)p81.95( 98.79%) 38. (0.00006) RY*( 3) H 2 s( 3.34%)p28.92( 96.66%) 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 0.1276 0.1387 0.1089 41. (0.00006) RY*( 2) H 3 s( 2.30%)p42.57( 97.70%) 42. (0.00006) RY*( 3) H 3 s( 2.27%)p43.15( 97.73%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0448 0.1870 0.1018 45. (0.00006) RY*( 2) H 4 s( 3.41%)p28.30( 96.59%) 46. (0.00005) RY*( 3) H 4 s( 1.14%)p86.49( 98.86%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.13%)p 0.59( 36.11%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0080 -0.2550 0.0151 0.4940 -0.0068 -0.2272 -0.1045 0.0460 -0.0860 -0.0675 -0.0512 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0002 0.0060 0.0005 -0.0063 -0.8426 -0.0033 -0.4544 -0.0002 -0.0236 0.1432 0.0052 0.0186 -0.2486 0.0172 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.32%) 0.0000 -0.0002 0.0056 0.0004 -0.0014 -0.1885 0.0023 0.3033 0.0066 0.8883 0.0155 0.0455 -0.1470 0.0161 0.2430 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0124 0.3289 0.0233 -0.6167 -0.0104 0.2767 -0.2779 0.1248 -0.2339 -0.1865 -0.1327 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.99%)d 2.32( 65.65%) 53. (0.00001) RY*( 6) C 5 s( 0.79%)p 9.76( 7.71%)d99.99( 91.50%) 54. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 55. (0.00001) RY*( 8) C 5 s( 4.73%)p 0.69( 3.24%)d19.48( 92.03%) 56. (0.00000) RY*( 9) C 5 s( 79.27%)p 0.02( 1.21%)d 0.25( 19.53%) 57. (0.00001) RY*(10) C 5 s( 2.42%)p 2.18( 5.28%)d38.11( 92.30%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0437 -0.1888 0.0990 59. (0.00006) RY*( 2) H 6 s( 3.48%)p27.77( 96.52%) 60. (0.00005) RY*( 3) H 6 s( 1.08%)p91.53( 98.92%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1267 -0.1409 0.1071 63. (0.00006) RY*( 2) H 7 s( 2.27%)p42.96( 97.73%) 64. (0.00006) RY*( 3) H 7 s( 2.29%)p42.75( 97.71%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00058) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1058 -0.1881 0.0260 67. (0.00005) RY*( 2) H 8 s( 1.19%)p83.13( 98.81%) 68. (0.00006) RY*( 3) H 8 s( 3.36%)p28.77( 96.64%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.11%)d 0.05( 2.75%) 0.0000 -0.0233 0.7795 0.0564 -0.0016 -0.0502 -0.0001 -0.0042 0.0183 0.5985 0.0002 -0.0269 -0.0019 0.0018 0.1638 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0033 0.0003 -0.0070 -0.9540 0.0000 0.0001 -0.0006 -0.0839 -0.0006 0.2459 0.0007 -0.1440 0.0405 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0071 0.9575 0.0001 0.0065 -0.0970 -0.0007 -0.2714 -0.0029 -0.0031 73. (0.00016) RY*( 4) C 9 s( 23.43%)p 2.41( 56.57%)d 0.85( 20.00%) 0.0000 0.0306 0.4807 0.0475 -0.0026 0.0678 -0.0002 0.0051 0.0283 -0.7485 0.0005 -0.0697 -0.0052 0.0033 0.4417 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( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 78. (0.00000) RY*( 9) C 9 s( 0.01%)p62.05( 0.63%)d99.99( 99.36%) 79. (0.00000) RY*(10) C 9 s( 87.21%)p 0.01( 1.31%)d 0.13( 11.49%) 80. (0.00058) RY*( 1) H 10 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0464 -0.0466 -0.2071 81. (0.00007) RY*( 2) H 10 s( 4.54%)p21.01( 95.46%) 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. (0.00058) RY*( 1) H 11 s( 95.28%)p 0.05( 4.72%) -0.0018 0.9761 0.0468 0.0492 -0.2064 85. (0.00007) RY*( 2) H 11 s( 4.54%)p21.01( 95.46%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0361 0.0016 -0.2145 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 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( 61.13%)p 0.59( 36.11%)d 0.05( 2.77%) 0.0000 -0.0233 0.7794 0.0566 0.0178 0.5802 0.0000 -0.0002 -0.0046 -0.1553 -0.0004 -0.0673 0.0001 0.1353 -0.0697 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0008 -0.0071 -0.9576 0.0000 -0.0001 0.2832 0.0007 0.0530 0.0020 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0002 0.0060 0.0005 0.0019 0.2407 0.0000 -0.0003 0.0069 0.9267 -0.0007 -0.2013 -0.0023 0.0027 0.2065 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.59%)d 0.85( 20.00%) 0.0000 0.0306 0.4805 0.0477 0.0275 -0.7285 0.0000 0.0007 -0.0070 0.1855 -0.0007 -0.1853 0.0002 0.3636 -0.1828 96. (0.00003) RY*( 5) C 13 s( 28.39%)p 0.21( 5.98%)d 2.31( 65.63%) 97. (0.00001) RY*( 6) C 13 s( 0.62%)p 7.72( 4.82%)d99.99( 94.55%) 98. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 99. (0.00000) RY*( 8) C 13 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 100. (0.00000) RY*( 9) C 13 s( 83.64%)p 0.02( 1.28%)d 0.18( 15.08%) 101. (0.00000) RY*(10) C 13 s( 2.92%)p 1.22( 3.58%)d32.00( 93.50%) 102. (0.00058) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.2174 0.0006 -0.0019 103. (0.00007) RY*( 2) H 14 s( 4.55%)p20.97( 95.45%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1971 0.0482 0.0790 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.90( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1974 -0.0482 0.0784 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.90( 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. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.62%)d37.11( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0006 0.0000 0.1060 0.1225 0.0000 0.0015 0.0018 0.7529 0.0097 0.6377 0.0058 0.0017 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 0.0005 0.0000 0.0000 0.1044 0.1200 0.0000 -0.0008 -0.0009 0.0000 0.0181 0.0210 -0.0019 0.4982 0.0023 -0.8519 0.0029 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.63%)d37.00( 97.37%) 0.0000 0.0000 0.0000 0.0015 0.0001 0.0000 0.0181 0.0205 0.0000 0.0013 0.0016 0.0000 -0.1044 -0.1211 0.0059 -0.1130 -0.0073 -0.0629 0.9782 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0088 0.8555 -0.0075 0.5008 0.1310 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 0.0002 0.0003 0.0000 0.0000 -0.0001 -0.6463 -0.0025 0.7630 0.0020 0.0094 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0013 0.0000 0.0000 0.0000 0.0005 -0.0013 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0117 -0.9924 0.0006 0.0245 0.0020 -0.0103 -0.1195 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 -0.0001 0.0008 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 -0.0581 -0.0004 0.1043 -0.0206 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0117 0.9925 0.0000 0.0000 0.0002 -0.0929 -0.0006 -0.0790 -0.0014 -0.0018 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0760 -0.0102 0.0048 -0.0184 -0.8628 -0.0062 0.0021 -0.0060 -0.0051 -0.0006 0.0191 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0003 0.0026 0.0219 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 -0.3784 0.0110 0.7112 0.0165 -0.3182 0.0095 0.0132 -0.0098 0.0111 0.0043 0.0044 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0075 -0.0197 0.0063 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8392 -0.0077 0.0000 -0.0184 0.2148 -0.0092 -0.0045 -0.0111 0.0029 0.0149 -0.0076 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0027 -0.0038 127. (0.04343) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3822 0.0070 -0.7021 0.0129 -0.3278 0.0060 -0.0181 -0.0084 -0.0155 0.0117 0.0082 ( 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 0.3805 -0.0006 0.0000 0.6997 -0.0010 0.0000 0.3272 -0.0004 -0.0574 -0.0269 -0.0494 0.0372 0.0261 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8395 -0.0076 0.0009 0.0186 0.2135 -0.0089 0.0045 -0.0110 -0.0029 0.0149 -0.0077 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 -0.0028 -0.0039 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 -0.4987 0.0070 -0.0005 -0.3813 0.0109 -0.7046 -0.0167 -0.3294 0.0092 -0.0130 -0.0101 -0.0112 0.0040 0.0041 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0076 0.0196 0.0066 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0774 -0.0101 0.0077 0.0185 -0.8627 -0.0060 -0.0021 -0.0060 0.0046 -0.0005 0.0192 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0029 0.0218 131. (0.04343) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3783 0.0069 0.7088 -0.0130 -0.3179 0.0059 0.0181 -0.0081 0.0152 0.0121 0.0086 ( 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 0.3766 -0.0006 0.0000 -0.7064 0.0010 0.0000 0.3173 -0.0004 0.0574 -0.0258 0.0483 0.0385 0.0273 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3780 0.0031 0.7103 -0.0018 -0.3206 -0.0216 0.0152 -0.0031 0.0061 0.0095 0.0079 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0087 -0.0170 0.0110 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3823 0.0031 -0.7034 0.0021 -0.3306 -0.0216 -0.0152 -0.0034 -0.0064 0.0092 0.0078 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0168 0.0112 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 0.4987 -0.0070 0.0005 -0.8392 0.0002 0.0010 -0.0002 0.2146 0.0220 -0.0001 -0.0026 0.0000 0.0185 -0.0090 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 0.0000 -0.0085 135. (0.04342) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0783 -0.0014 0.0058 -0.0001 -0.8605 0.0158 0.0000 -0.0045 -0.0003 0.0002 0.0287 ( 59.56%) -0.7718* P 17 s( 24.99%)p 2.97( 74.16%)d 0.03( 0.85%) 0.0000 0.0001 0.4999 -0.0008 0.0000 0.0000 -0.0775 0.0001 0.0000 -0.0058 0.0000 0.0000 0.8577 -0.0013 0.0001 -0.0143 -0.0011 0.0006 0.0912 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0797 0.0217 0.0057 0.0000 -0.8625 -0.0032 0.0000 0.0028 -0.0003 0.0015 0.0205 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0001 0.0214 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 -0.3834 -0.0209 -0.7036 0.0019 -0.3290 0.0065 -0.0086 -0.0038 -0.0142 0.0108 0.0050 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0124 0.0168 0.0070 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 -0.3795 -0.0209 0.7102 -0.0019 -0.3193 0.0065 0.0086 -0.0036 0.0139 0.0111 0.0053 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0123 -0.0169 0.0068 139. (0.04346) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8374 0.0154 0.0008 0.0000 0.2130 -0.0039 0.0000 -0.0120 0.0000 0.0236 -0.0119 ( 59.56%) -0.7718* P 17 s( 25.01%)p 2.96( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5001 -0.0009 0.0000 0.0000 0.8343 -0.0012 0.0000 -0.0008 0.0000 0.0000 -0.2128 0.0003 -0.0001 -0.0383 0.0000 0.0751 -0.0377 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 2 175.2 359.7 175.6 348.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 68.7 297.7 69.3 296.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 75.8 180.3 76.4 181.2 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 75.9 179.6 76.4 178.7 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 67.9 61.9 68.5 62.8 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 175.0 9.9 175.2 21.3 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 67.9 298.0 66.9 297.9 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 67.2 61.5 66.2 61.6 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 75.3 179.9 74.3 179.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 174.3 3.8 173.3 3.2 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 67.9 61.0 68.3 60.1 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 68.5 298.5 69.0 299.5 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 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - 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 /125. BD*( 1) C 1 - H 3 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 1.58 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 1.59 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 /124. BD*( 1) C 1 - H 2 1.21 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 1.21 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 1.21 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 2.88 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 /126. BD*( 1) C 1 - H 4 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 /122. RY*( 9) P 17 0.80 10.49 0.082 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 0.82 10.49 0.083 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 1.20 10.49 0.100 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 1.14 10.49 0.097 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 0.71 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 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69143 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78603 139(g),131(g),135(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69143 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98388 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 139(g),127(g),135(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98389 -0.69140 131(v) 10. BD ( 1) C 9 - H 11 1.98389 -0.69141 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69142 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78585 139(g),131(g),127(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98387 -0.69146 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78611 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25529 122(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 122(v),66(v),58(v),62(v) 19. CR ( 1) C 9 1.99942 -10.25529 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 121(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49198 22. CR ( 2) P 17 1.99865 -7.46614 139(g),127(g),131(g),135(g) 23. CR ( 3) P 17 1.99983 -4.96024 24. CR ( 4) P 17 1.99983 -4.96024 25. CR ( 5) P 17 1.99983 -4.96024 26. RY*( 1) C 1 0.00114 0.96539 27. RY*( 2) C 1 0.00094 0.65348 28. RY*( 3) C 1 0.00094 0.65409 29. RY*( 4) C 1 0.00016 0.83872 30. RY*( 5) C 1 0.00003 2.13107 31. RY*( 6) C 1 0.00001 1.99334 32. RY*( 7) C 1 0.00000 1.95590 33. RY*( 8) C 1 0.00001 1.88338 34. RY*( 9) C 1 0.00000 3.53215 35. RY*( 10) C 1 0.00001 2.19570 36. RY*( 1) H 2 0.00058 0.56820 37. RY*( 2) H 2 0.00005 2.11977 38. RY*( 3) H 2 0.00006 2.08360 39. RY*( 4) H 2 0.00000 2.81561 40. RY*( 1) H 3 0.00059 0.56844 41. RY*( 2) H 3 0.00006 2.10119 42. RY*( 3) H 3 0.00006 2.10202 43. RY*( 4) H 3 0.00000 2.81563 44. RY*( 1) H 4 0.00059 0.56844 45. RY*( 2) H 4 0.00006 2.08227 46. RY*( 3) H 4 0.00005 2.12098 47. RY*( 4) H 4 0.00000 2.81559 48. RY*( 1) C 5 0.00114 0.96539 49. RY*( 2) C 5 0.00094 0.65348 50. RY*( 3) C 5 0.00094 0.65407 51. RY*( 4) C 5 0.00016 0.83872 52. RY*( 5) C 5 0.00003 2.13108 53. RY*( 6) C 5 0.00001 1.99199 54. RY*( 7) C 5 0.00000 1.95780 55. RY*( 8) C 5 0.00001 1.88209 56. RY*( 9) C 5 0.00000 3.53224 57. RY*( 10) C 5 0.00001 2.19636 58. RY*( 1) H 6 0.00059 0.56843 59. RY*( 2) H 6 0.00006 2.08124 60. RY*( 3) H 6 0.00005 2.12201 61. RY*( 4) H 6 0.00000 2.81559 62. RY*( 1) H 7 0.00059 0.56845 63. RY*( 2) H 7 0.00006 2.10151 64. RY*( 3) H 7 0.00006 2.10169 65. RY*( 4) H 7 0.00000 2.81563 66. RY*( 1) H 8 0.00058 0.56821 67. RY*( 2) H 8 0.00005 2.12009 68. RY*( 3) H 8 0.00006 2.08327 69. RY*( 4) H 8 0.00000 2.81560 70. RY*( 1) C 9 0.00114 0.96536 71. RY*( 2) C 9 0.00095 0.65329 72. RY*( 3) C 9 0.00094 0.65389 73. RY*( 4) C 9 0.00016 0.83881 74. RY*( 5) C 9 0.00003 2.13074 75. RY*( 6) C 9 0.00001 1.87828 76. RY*( 7) C 9 0.00001 1.87819 77. RY*( 8) C 9 0.00000 2.05681 78. RY*( 9) C 9 0.00000 2.05774 79. RY*( 10) C 9 0.00000 3.69022 80. RY*( 1) H 10 0.00058 0.56817 81. RY*( 2) H 10 0.00007 2.06306 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81553 84. RY*( 1) H 11 0.00058 0.56818 85. RY*( 2) H 11 0.00007 2.06306 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81553 88. RY*( 1) H 12 0.00059 0.56841 89. RY*( 2) H 12 0.00007 2.06303 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81570 92. RY*( 1) C 13 0.00114 0.96541 93. RY*( 2) C 13 0.00094 0.65342 94. RY*( 3) C 13 0.00094 0.65391 95. RY*( 4) C 13 0.00016 0.83870 96. RY*( 5) C 13 0.00003 2.13155 97. RY*( 6) C 13 0.00001 1.75420 98. RY*( 7) C 13 0.00001 1.87809 99. RY*( 8) C 13 0.00000 2.05722 100. RY*( 9) C 13 0.00000 3.62350 101. RY*( 10) C 13 0.00000 2.24685 102. RY*( 1) H 14 0.00058 0.56826 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56853 107. RY*( 2) H 15 0.00007 2.06275 108. RY*( 3) H 15 0.00005 2.14029 109. RY*( 4) H 15 0.00000 2.81558 110. RY*( 1) H 16 0.00059 0.56855 111. RY*( 2) H 16 0.00007 2.06275 112. RY*( 3) H 16 0.00005 2.14029 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00545 0.85478 115. RY*( 2) P 17 0.00546 0.85476 116. RY*( 3) P 17 0.00545 0.85473 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65118 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22980 121. RY*( 8) P 17 0.00048 0.23002 122. RY*( 9) P 17 0.00048 0.22998 123. RY*( 10) P 17 0.00000 3.25230 124. BD*( 1) C 1 - H 2 0.00439 0.27765 125. BD*( 1) C 1 - H 3 0.00439 0.27760 126. BD*( 1) C 1 - H 4 0.00439 0.27750 127. BD*( 1) C 1 - P 17 0.04343 0.03210 128. BD*( 1) C 5 - H 6 0.00439 0.27750 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27765 131. BD*( 1) C 5 - P 17 0.04343 0.03210 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00438 0.27762 135. BD*( 1) C 9 - P 17 0.04342 0.03195 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27755 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04346 0.03211 ------------------------------- Total Lewis 49.72332 ( 99.4466%) Valence non-Lewis 0.22641 ( 0.4528%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\19-O ct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\P(CH3 )4 MO\\1,1\C,0,-0.4602129,0.63111713,1.49716268\H,0,-0.81860313,1.6640 0285,1.5050398\H,0,-0.82114477,0.12209655,2.39492354\H,0,0.63311143,0. 63386534,1.50464889\C,0,-0.46018984,0.63110045,-1.4692534\H,0,0.633135 61,0.63563893,-1.47569885\H,0,-0.81942662,0.12087543,-2.36701028\H,0,- 0.82027241,1.66338855,-1.4781772\C,0,-0.46077563,-1.93756935,0.0139727 9\H,0,-0.82038692,-2.46065004,0.90421957\H,0,-0.82080007,-2.46081427,- 0.87601018\H,0,0.6325019,-1.94571297,0.01372101\C,0,-2.88335356,-0.225 19959,0.01393599\H,0,-3.2569452,0.80231836,0.01413454\H,0,-3.25572963, -0.73911763,-0.87634258\H,0,-3.25574521,-0.7394712,0.90400329\P,0,-1.0 6673476,-0.22470056,0.01395479\\Version=EM64L-G09RevC.01\State=1-A\HF= -500.8269936\RMSD=2.285e-09\Dipole=-0.0004244,0.0003977,0.0000029\Quad rupole=0.0027003,-0.0015756,-0.0011247,0.0019903,0.0000173,0.0000014\P G=C01 [X(C4H12P1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 32.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:22:19 2012.