Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66348/Gau-25224.inp -scrdir=/home/scan-user-1/run/66348/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25225. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963726.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; ---------------- (PMe4)+ MO ecm10 ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.1772 -1.15478 -0.76167 H -1.43645 -0.81382 -1.76759 H -0.73223 -2.15125 -0.82709 H -2.08756 -1.20985 -0.15877 C 0.42072 -0.57793 1.66973 C -0.7512 1.65065 0.10195 H 1.12918 0.1124 2.13536 H -0.48184 -0.63026 2.2845 H 0.87377 -1.57155 1.61701 H -1.65982 1.60952 0.70859 H -0.04874 2.3522 0.55987 H -1.00754 2.00593 -0.89972 C 1.50771 0.08207 -1.00985 H 2.2214 0.77589 -0.55761 H 1.96656 -0.90811 -1.0758 H 1.26311 0.42908 -2.01736 P 0. -0.00001 -0.00015 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177204 -1.154780 -0.761672 2 1 0 -1.436453 -0.813821 -1.767588 3 1 0 -0.732234 -2.151255 -0.827088 4 1 0 -2.087558 -1.209852 -0.158766 5 6 0 0.420720 -0.577930 1.669726 6 6 0 -0.751202 1.650647 0.101945 7 1 0 1.129185 0.112396 2.135361 8 1 0 -0.481841 -0.630260 2.284501 9 1 0 0.873771 -1.571550 1.617007 10 1 0 -1.659823 1.609516 0.708591 11 1 0 -0.048739 2.352197 0.559868 12 1 0 -1.007538 2.005930 -0.899723 13 6 0 1.507710 0.082071 -1.009852 14 1 0 2.221401 0.775890 -0.557609 15 1 0 1.966561 -0.908105 -1.075801 16 1 0 1.263112 0.429081 -2.017357 17 15 0 0.000001 -0.000014 -0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093312 0.000000 3 H 1.093270 1.780223 0.000000 4 H 1.093285 1.780193 1.780392 0.000000 5 C 2.966111 3.914060 3.168396 3.167675 0.000000 6 C 2.966098 3.168332 3.913812 3.168008 2.966124 7 H 3.913817 4.761658 4.167145 4.166388 1.093293 8 H 3.168252 4.167062 3.472479 2.980572 1.093300 9 H 3.168329 4.167346 2.981428 3.471838 1.093305 10 H 3.167953 3.471876 4.166789 2.980621 3.168179 11 H 3.913923 4.167310 4.761501 4.166702 3.168251 12 H 3.168270 2.981301 4.166924 3.472278 3.913863 13 C 2.966506 3.169366 3.168358 3.913996 2.966022 14 H 3.914032 4.167868 4.167103 4.761236 3.168011 15 H 3.169035 3.473897 2.981740 4.167479 3.168052 16 H 3.168676 2.982422 3.472216 4.167427 3.913856 17 P 1.816373 2.418577 2.418228 2.418009 1.816447 6 7 8 9 10 6 C 0.000000 7 H 3.168099 0.000000 8 H 3.168382 1.780220 0.000000 9 H 3.913886 1.780337 1.780241 0.000000 10 H 1.093299 3.472118 2.981230 4.166953 0.000000 11 H 1.093306 2.981005 3.472317 4.167056 1.780248 12 H 1.093286 4.166868 4.167150 4.761472 1.780252 13 C 2.966346 3.168055 3.913885 3.168080 3.914001 14 H 3.168056 2.980813 4.166817 3.472107 4.166785 15 H 3.914145 3.471913 4.166953 2.980865 4.761631 16 H 3.168773 4.166929 4.761622 4.166859 4.167465 17 P 1.816428 2.418286 2.418475 2.418347 2.418247 11 12 13 14 15 11 H 0.000000 12 H 1.780338 0.000000 13 C 3.168601 3.168570 0.000000 14 H 2.981113 3.472188 1.093281 0.000000 15 H 4.167303 4.167478 1.093317 1.780254 0.000000 16 H 3.472955 2.981846 1.093302 1.780297 1.780291 17 P 2.418449 2.418300 1.816431 2.418140 2.418472 16 17 16 H 0.000000 17 P 2.418406 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 -1.177207 -1.154777 -0.761672 2 1 0 -1.436455 -0.813818 -1.767588 3 1 0 -0.732239 -2.151253 -0.827088 4 1 0 -2.087561 -1.209847 -0.158766 5 6 0 0.420719 -0.577931 1.669725 6 6 0 -0.751198 1.650649 0.101945 7 1 0 1.129185 0.112394 2.135361 8 1 0 -0.481842 -0.630259 2.284501 9 1 0 0.873767 -1.571552 1.617007 10 1 0 -1.659819 1.609520 0.708591 11 1 0 -0.048734 2.352197 0.559868 12 1 0 -1.007533 2.005933 -0.899723 13 6 0 1.507710 0.082067 -1.009852 14 1 0 2.221403 0.775884 -0.557609 15 1 0 1.966558 -0.908110 -1.075801 16 1 0 1.263113 0.429078 -2.017357 17 15 0 0.000001 -0.000014 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093117 3.3087978 3.3086203 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 262.6765565010 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) = -500.827028808 A.U. after 11 cycles Convg = 0.4035D-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 -- -77.34284 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89087 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60227 -0.60226 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53929 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.11002 -0.10154 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04126 -0.03826 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19720 0.19723 0.19725 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43575 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46734 0.46738 0.46741 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56968 0.57680 0.57692 0.57694 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69735 0.69737 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71616 0.71619 0.71621 0.74108 Alpha virt. eigenvalues -- 0.74111 0.81612 0.81615 0.81617 1.09556 Alpha virt. eigenvalues -- 1.09570 1.09582 1.22824 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30725 1.50561 1.50579 Alpha virt. eigenvalues -- 1.50590 1.75109 1.85230 1.85230 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87429 1.87433 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88007 1.93270 1.93271 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96539 2.14681 2.14682 2.14685 Alpha virt. eigenvalues -- 2.19105 2.19110 2.19112 2.19408 2.19412 Alpha virt. eigenvalues -- 2.41961 2.47504 2.47505 2.47507 2.61134 Alpha virt. eigenvalues -- 2.61137 2.65364 2.65365 2.65370 2.67382 Alpha virt. eigenvalues -- 2.67387 2.67391 2.95827 3.00653 3.00654 Alpha virt. eigenvalues -- 3.00657 3.22457 3.22459 3.22460 3.24332 Alpha virt. eigenvalues -- 3.24333 3.25155 3.25156 3.25159 3.34974 Alpha virt. eigenvalues -- 4.26250 4.27340 4.27341 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 -0.06932 -0.47784 0.79267 0.35277 2 2S 0.00007 -0.00347 -0.02402 0.04009 0.01802 3 2PX 0.00006 -0.00006 -0.00013 0.00022 0.00008 4 2PY 0.00006 0.00000 -0.00016 0.00019 0.00009 5 2PZ 0.00004 0.00001 -0.00007 0.00016 0.00003 6 3S 0.00069 0.00093 0.00694 -0.01319 -0.00712 7 3PX -0.00005 0.00011 0.00001 -0.00109 -0.00124 8 3PY -0.00005 -0.00013 0.00013 -0.00099 -0.00127 9 3PZ -0.00003 -0.00012 -0.00006 -0.00080 -0.00071 10 4XX -0.00006 0.00058 0.00435 -0.00723 -0.00324 11 4YY -0.00006 0.00066 0.00432 -0.00725 -0.00322 12 4ZZ -0.00001 0.00065 0.00434 -0.00713 -0.00319 13 4XY -0.00010 -0.00001 0.00004 -0.00016 -0.00011 14 4XZ -0.00006 0.00000 0.00005 -0.00008 -0.00009 15 4YZ -0.00006 0.00003 0.00004 -0.00009 -0.00008 16 2 H 1S -0.00007 0.00002 0.00010 -0.00006 0.00000 17 2S -0.00033 -0.00028 -0.00157 0.00109 0.00056 18 3PX -0.00002 -0.00003 -0.00002 -0.00005 0.00000 19 3PY 0.00000 0.00001 -0.00008 0.00006 0.00005 20 3PZ -0.00003 0.00002 0.00005 -0.00020 -0.00007 21 3 H 1S -0.00007 0.00004 0.00007 -0.00009 0.00002 22 2S -0.00033 -0.00068 -0.00091 0.00166 0.00010 23 3PX 0.00000 -0.00004 -0.00005 0.00011 0.00004 24 3PY -0.00004 -0.00005 0.00010 -0.00014 -0.00011 25 3PZ -0.00001 -0.00001 0.00002 0.00003 -0.00003 26 4 H 1S -0.00007 -0.00001 0.00008 -0.00009 0.00002 27 2S -0.00033 0.00036 -0.00112 0.00163 0.00009 28 3PX -0.00004 0.00006 0.00008 -0.00011 -0.00011 29 3PY -0.00001 0.00005 -0.00003 0.00001 0.00000 30 3PZ 0.00001 0.00000 -0.00006 0.00014 0.00005 31 5 C 1S 0.00000 -0.03120 -0.14000 -0.47086 0.86234 32 2S 0.00007 -0.00155 -0.00698 -0.02363 0.04372 33 2PX -0.00002 -0.00004 0.00000 0.00007 -0.00008 34 2PY 0.00003 0.00001 -0.00006 -0.00005 0.00011 35 2PZ -0.00008 0.00003 0.00006 0.00021 -0.00032 36 3S 0.00069 0.00034 0.00166 0.00657 -0.01509 37 3PX 0.00002 0.00020 0.00016 -0.00001 0.00057 38 3PY -0.00002 -0.00011 0.00006 -0.00013 -0.00081 39 3PZ 0.00007 0.00002 0.00034 0.00017 0.00230 40 4XX 0.00001 0.00030 0.00128 0.00424 -0.00773 41 4YY 0.00000 0.00030 0.00124 0.00426 -0.00775 42 4ZZ -0.00015 0.00025 0.00128 0.00431 -0.00805 43 4XY 0.00002 -0.00002 0.00000 -0.00001 0.00003 44 4XZ -0.00005 0.00004 0.00002 0.00000 -0.00010 45 4YZ 0.00007 -0.00001 0.00004 -0.00004 0.00013 46 6 C 1S 0.00000 -0.55917 0.72959 0.27935 0.25079 47 2S 0.00007 -0.02818 0.03687 0.01420 0.01288 48 2PX 0.00004 -0.00013 0.00010 0.00007 0.00003 49 2PY -0.00008 0.00021 -0.00030 -0.00009 -0.00007 50 2PZ 0.00000 0.00003 -0.00001 0.00003 -0.00003 51 3S 0.00069 0.00860 -0.01194 -0.00516 -0.00553 52 3PX -0.00003 0.00032 -0.00044 -0.00053 -0.00075 53 3PY 0.00006 -0.00041 0.00129 0.00094 0.00162 54 3PZ 0.00000 -0.00011 0.00004 -0.00010 0.00020 55 4XX -0.00001 0.00503 -0.00661 -0.00250 -0.00225 56 4YY -0.00015 0.00518 -0.00674 -0.00263 -0.00240 57 4ZZ 0.00002 0.00502 -0.00654 -0.00249 -0.00222 58 4XY 0.00009 -0.00005 0.00014 0.00005 0.00009 59 4XZ 0.00001 0.00001 0.00001 0.00002 -0.00001 60 4YZ -0.00001 -0.00001 -0.00002 -0.00005 0.00001 61 7 H 1S -0.00007 0.00001 0.00007 0.00008 -0.00006 62 2S -0.00033 -0.00021 -0.00101 -0.00100 0.00140 63 3PX 0.00002 -0.00002 0.00002 -0.00007 0.00013 64 3PY 0.00001 0.00001 -0.00003 -0.00007 0.00015 65 3PZ 0.00003 0.00003 0.00006 -0.00004 0.00006 66 8 H 1S -0.00007 -0.00002 0.00003 0.00010 -0.00006 67 2S -0.00033 0.00046 -0.00031 -0.00142 0.00131 68 3PX -0.00002 0.00001 0.00002 0.00009 -0.00019 69 3PY -0.00001 0.00003 -0.00003 0.00000 0.00000 70 3PZ 0.00003 -0.00007 -0.00003 0.00000 0.00010 71 9 H 1S -0.00007 0.00003 0.00002 0.00010 -0.00006 72 2S -0.00033 -0.00058 -0.00010 -0.00139 0.00133 73 3PX 0.00002 0.00000 -0.00004 -0.00001 0.00009 74 3PY -0.00003 -0.00004 0.00004 0.00007 -0.00019 75 3PZ 0.00002 0.00005 -0.00002 0.00005 -0.00004 76 10 H 1S -0.00007 0.00006 -0.00010 -0.00001 0.00004 77 2S -0.00033 -0.00082 0.00179 0.00039 -0.00016 78 3PX -0.00003 0.00013 -0.00010 -0.00004 -0.00009 79 3PY 0.00002 -0.00001 -0.00008 -0.00001 0.00001 80 3PZ 0.00002 -0.00008 0.00008 0.00007 0.00004 81 11 H 1S -0.00007 0.00009 -0.00006 -0.00003 0.00003 82 2S -0.00033 -0.00149 0.00108 0.00081 -0.00007 83 3PX 0.00001 -0.00011 0.00012 0.00005 0.00006 84 3PY 0.00003 -0.00003 0.00012 -0.00002 0.00007 85 3PZ 0.00001 -0.00003 0.00009 0.00004 0.00002 86 12 H 1S -0.00007 0.00009 -0.00008 0.00002 0.00001 87 2S -0.00033 -0.00146 0.00134 -0.00015 0.00032 88 3PX -0.00001 -0.00002 -0.00005 -0.00003 0.00000 89 3PY 0.00003 0.00000 0.00002 0.00008 0.00000 90 3PZ -0.00003 0.00011 -0.00017 -0.00009 -0.00007 91 13 C 1S 0.00000 0.81696 0.45349 0.24049 0.23454 92 2S 0.00007 0.04122 0.02295 0.01224 0.01206 93 2PX -0.00007 -0.00030 -0.00016 -0.00005 -0.00007 94 2PY 0.00000 0.00000 -0.00005 0.00000 0.00001 95 2PZ 0.00005 0.00019 0.00010 0.00009 0.00002 96 3S 0.00069 -0.01293 -0.00763 -0.00456 -0.00527 97 3PX 0.00006 0.00092 0.00085 0.00075 0.00152 98 3PY 0.00000 -0.00003 0.00023 0.00003 0.00004 99 3PZ -0.00004 -0.00059 -0.00056 -0.00072 -0.00091 100 4XX -0.00012 -0.00751 -0.00419 -0.00228 -0.00220 101 4YY 0.00002 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0.00700 75 3PZ 0.00256 76 10 H 1S 0.51537 77 2S 0.27859 78 3PX 0.00631 79 3PY 0.00256 80 3PZ 0.00396 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00444 84 3PY 0.00517 85 3PZ 0.00322 86 12 H 1S 0.51538 87 2S 0.27857 88 3PX 0.00266 89 3PY 0.00332 90 3PZ 0.00685 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.68288 94 2PY 0.73822 95 2PZ 0.71354 96 3S 0.69084 97 3PX 0.30857 98 3PY 0.37201 99 3PZ 0.34364 100 4XX -0.00844 101 4YY -0.00866 102 4ZZ -0.00830 103 4XY 0.00507 104 4XZ 0.00557 105 4YZ 0.00329 106 14 H 1S 0.51538 107 2S 0.27859 108 3PX 0.00517 109 3PY 0.00448 110 3PZ 0.00318 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00368 114 3PY 0.00675 115 3PZ 0.00240 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00269 119 3PY 0.00280 120 3PZ 0.00734 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21059 127 3PX 0.79626 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.14951 131 4PX 0.13207 132 4PY 0.13208 133 4PZ 0.13218 134 5XX 0.01038 135 5YY 0.01739 136 5ZZ 0.01678 137 5XY 0.04733 138 5XZ 0.04853 139 5YZ 0.03446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135718 0.377519 0.377525 0.377505 -0.032264 -0.032275 2 H 0.377519 0.484017 -0.016359 -0.016367 0.001668 -0.001795 3 H 0.377525 -0.016359 0.484040 -0.016348 -0.001794 0.001669 4 H 0.377505 -0.016367 -0.016348 0.484078 -0.001799 -0.001796 5 C -0.032264 0.001668 -0.001794 -0.001799 5.135718 -0.032266 6 C -0.032275 -0.001795 0.001669 -0.001796 -0.032266 5.135700 7 H 0.001668 -0.000029 0.000006 0.000006 0.377507 -0.001795 8 H -0.001797 0.000006 -0.000137 0.000786 0.377513 -0.001795 9 H -0.001793 0.000006 0.000785 -0.000137 0.377518 0.001668 10 H -0.001797 -0.000138 0.000006 0.000786 -0.001796 0.377513 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 0.377511 12 H -0.001793 0.000785 0.000006 -0.000137 0.001669 0.377513 13 C -0.032255 -0.001791 -0.001795 0.001668 -0.032273 -0.032255 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 -0.001798 15 H -0.001792 -0.000137 0.000784 0.000006 -0.001795 0.001667 16 H -0.001792 0.000783 -0.000137 0.000006 0.001668 -0.001792 17 P 0.345256 -0.021422 -0.021448 -0.021446 0.345287 0.345273 7 8 9 10 11 12 1 C 0.001668 -0.001797 -0.001793 -0.001797 0.001668 -0.001793 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000786 -0.000137 0.000786 0.000006 -0.000137 5 C 0.377507 0.377513 0.377518 -0.001796 -0.001794 0.001669 6 C -0.001795 -0.001795 0.001668 0.377513 0.377511 0.377513 7 H 0.484082 -0.016366 -0.016355 -0.000137 0.000785 0.000006 8 H -0.016366 0.484067 -0.016363 0.000785 -0.000137 0.000006 9 H -0.016355 -0.016363 0.484073 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484070 -0.016363 -0.016362 11 H 0.000785 -0.000137 0.000006 -0.016363 0.484045 -0.016353 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016353 0.484056 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001793 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000786 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000784 17 P -0.021435 -0.021424 -0.021446 -0.021433 -0.021434 -0.021454 13 14 15 16 17 1 C -0.032255 0.001668 -0.001792 -0.001792 0.345256 2 H -0.001791 0.000006 -0.000137 0.000783 -0.021422 3 H -0.001795 0.000006 0.000784 -0.000137 -0.021448 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021446 5 C -0.032273 -0.001796 -0.001795 0.001668 0.345287 6 C -0.032255 -0.001798 0.001667 -0.001792 0.345273 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021424 9 H -0.001795 -0.000137 0.000786 0.000006 -0.021446 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 12 H -0.001793 -0.000137 0.000006 0.000784 -0.021454 13 C 5.135655 0.377516 0.377517 0.377512 0.345248 14 H 0.377516 0.484071 -0.016363 -0.016356 -0.021435 15 H 0.377517 -0.016363 0.484066 -0.016363 -0.021438 16 H 0.377512 -0.016356 -0.016363 0.484064 -0.021448 17 P 0.345248 -0.021435 -0.021438 -0.021448 13.151008 Mulliken atomic charges: 1 1 C -0.510970 2 H 0.193243 3 H 0.193223 4 H 0.193214 5 C -0.510969 6 C -0.510947 7 H 0.193202 8 H 0.193206 9 H 0.193204 10 H 0.193210 11 H 0.193225 12 H 0.193229 13 C -0.510904 14 H 0.193205 15 H 0.193213 16 H 0.193223 17 P 0.725191 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068644 6 C 0.068718 13 C 0.068737 17 P 0.725191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1236 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2624 YY= -31.2648 ZZ= -31.2648 XY= -0.0006 XZ= 0.0001 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0016 YY= -0.0008 ZZ= -0.0008 XY= -0.0006 XZ= 0.0001 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6224 YYY= 1.1910 ZZZ= 1.3678 XYY= -1.4886 XXY= -0.2523 XXZ= -1.2928 XZZ= 0.8658 YZZ= -0.9385 YYZ= -0.0799 XYZ= -0.7274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.5681 YYYY= -235.9043 ZZZZ= -236.2755 XXXY= 3.4681 XXXZ= -5.2233 YYYX= -4.0275 YYYZ= 3.2054 ZZZX= 2.2611 ZZZY= -5.5307 XXYY= -77.7798 XXZZ= -77.3720 YYZZ= -81.9637 XXYZ= 2.3350 YYXZ= 2.9638 ZZXY= 0.5521 N-N= 2.626765565010D+02 E-N=-1.693570163333D+03 KE= 4.978540163150D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342841 106.043707 2 O -10.376123 15.881647 3 O -10.376121 15.881707 4 O -10.376118 15.881787 5 O -10.376113 15.882235 6 O -6.808257 15.682455 7 O -4.969801 14.704867 8 O -4.969800 14.704871 9 O -4.969799 14.704873 10 O -0.992742 1.499372 11 O -0.890867 1.374154 12 O -0.890850 1.374172 13 O -0.890839 1.374171 14 O -0.732998 1.627696 15 O -0.633757 1.029715 16 O -0.633750 1.029690 17 O -0.633739 1.029723 18 O -0.602274 0.965642 19 O -0.602255 0.965652 20 O -0.578779 1.048135 21 O -0.578762 1.048138 22 O -0.578754 1.048133 23 O -0.539290 1.381520 24 O -0.539282 1.381481 25 O -0.539262 1.381464 26 V -0.110094 1.504242 27 V -0.110038 1.504201 28 V -0.110016 1.504128 29 V -0.101540 0.893037 30 V -0.051007 2.726411 31 V -0.041294 0.829330 32 V -0.041259 0.829346 33 V -0.038261 0.863015 34 V -0.038242 0.862941 35 V -0.038230 0.862892 36 V 0.006359 1.143397 37 V 0.006367 1.143632 38 V 0.006384 1.143648 39 V 0.025556 1.012196 40 V 0.025571 1.012185 41 V 0.025578 1.012234 42 V 0.197198 1.952160 43 V 0.197230 1.952105 44 V 0.197252 1.952036 45 V 0.247597 1.735021 46 V 0.247607 1.735098 47 V 0.296743 1.650474 48 V 0.435751 1.925031 49 V 0.435772 1.924991 50 V 0.435813 1.925273 51 V 0.467337 1.878204 52 V 0.467384 1.878591 53 V 0.467405 1.878612 54 V 0.474016 1.859485 55 V 0.569662 1.890953 56 V 0.569683 1.890960 57 V 0.576803 1.779463 58 V 0.576924 1.779489 59 V 0.576938 1.779529 60 V 0.685443 2.264872 61 V 0.685469 2.264747 62 V 0.685492 2.265319 63 V 0.697348 2.477543 64 V 0.697371 2.477528 65 V 0.697400 2.477451 66 V 0.711059 2.552069 67 V 0.716162 2.657884 68 V 0.716188 2.658060 69 V 0.716211 2.657601 70 V 0.741081 2.422187 71 V 0.741106 2.422205 72 V 0.816118 2.752696 73 V 0.816146 2.752652 74 V 0.816169 2.752662 75 V 1.095565 2.254515 76 V 1.095699 2.254706 77 V 1.095822 2.254838 78 V 1.228240 2.454541 79 V 1.228255 2.454548 80 V 1.228267 2.454547 81 V 1.238387 2.314794 82 V 1.307229 2.554015 83 V 1.307251 2.554054 84 V 1.505613 2.729148 85 V 1.505793 2.729357 86 V 1.505899 2.729480 87 V 1.751090 3.728107 88 V 1.852297 2.841570 89 V 1.852302 2.841552 90 V 1.852318 2.841495 91 V 1.853286 2.835609 92 V 1.874287 3.113352 93 V 1.874325 3.113405 94 V 1.880036 3.197149 95 V 1.880043 3.197123 96 V 1.880067 3.197174 97 V 1.932695 3.277244 98 V 1.932708 3.277187 99 V 1.932725 3.277190 100 V 1.965352 3.591542 101 V 1.965362 3.591624 102 V 1.965388 3.591714 103 V 2.146809 3.208623 104 V 2.146816 3.208594 105 V 2.146854 3.208671 106 V 2.191046 3.327872 107 V 2.191097 3.327964 108 V 2.191123 3.328038 109 V 2.194080 3.379216 110 V 2.194121 3.379263 111 V 2.419615 3.507121 112 V 2.475036 3.540407 113 V 2.475048 3.540401 114 V 2.475072 3.540428 115 V 2.611336 3.783912 116 V 2.611375 3.783974 117 V 2.653639 3.780569 118 V 2.653652 3.780577 119 V 2.653696 3.780637 120 V 2.673823 3.825321 121 V 2.673869 3.825366 122 V 2.673912 3.825418 123 V 2.958268 5.191280 124 V 3.006525 4.925758 125 V 3.006540 4.925770 126 V 3.006567 4.925814 127 V 3.224566 5.073281 128 V 3.224588 5.073235 129 V 3.224598 5.073279 130 V 3.243320 5.076139 131 V 3.243333 5.076116 132 V 3.251555 5.055242 133 V 3.251563 5.055246 134 V 3.251587 5.055282 135 V 3.349739 10.516593 136 V 4.262496 9.986732 137 V 4.273395 10.005048 138 V 4.273413 10.005109 139 V 4.273476 10.005214 Total kinetic energy from orbitals= 4.978540163150D+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: (PMe4)+ MO ecm10 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 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00828 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.27273 -0.32087 6 C 1 px Ryd( 3p) 0.00161 0.48648 7 C 1 py Val( 2p) 1.27445 -0.32017 8 C 1 py Ryd( 3p) 0.00159 0.48713 9 C 1 pz Val( 2p) 1.29884 -0.31014 10 C 1 pz Ryd( 3p) 0.00118 0.49629 11 C 1 dxy Ryd( 3d) 0.00094 2.03213 12 C 1 dxz Ryd( 3d) 0.00072 2.12972 13 C 1 dyz Ryd( 3d) 0.00053 1.91676 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.02260 15 C 1 dz2 Ryd( 3d) 0.00054 2.12622 16 H 2 S Val( 1S) 0.70110 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49626 18 H 2 px Ryd( 2p) 0.00009 2.17042 19 H 2 py Ryd( 2p) 0.00009 2.19399 20 H 2 pz Ryd( 2p) 0.00030 2.73135 21 H 3 S Val( 1S) 0.70114 -0.07622 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00011 2.24016 24 H 3 py Ryd( 2p) 0.00032 2.71722 25 H 3 pz Ryd( 2p) 0.00006 2.13851 26 H 4 S Val( 1S) 0.70115 -0.07627 27 H 4 S Ryd( 2S) 0.00056 0.49634 28 H 4 px Ryd( 2p) 0.00028 2.62042 29 H 4 py Ryd( 2p) 0.00007 2.13159 30 H 4 pz Ryd( 2p) 0.00013 2.34387 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20599 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00832 34 C 5 S Ryd( 4S) 0.00001 4.10823 35 C 5 px Val( 2p) 1.31179 -0.30476 36 C 5 px Ryd( 3p) 0.00097 0.50118 37 C 5 py Val( 2p) 1.30672 -0.30685 38 C 5 py Ryd( 3p) 0.00105 0.49925 39 C 5 pz Val( 2p) 1.22744 -0.33954 40 C 5 pz Ryd( 3p) 0.00237 0.46956 41 C 5 dxy Ryd( 3d) 0.00064 2.18967 42 C 5 dxz Ryd( 3d) 0.00052 2.12189 43 C 5 dyz Ryd( 3d) 0.00045 1.87757 44 C 5 dx2y2 Ryd( 3d) 0.00053 2.07775 45 C 5 dz2 Ryd( 3d) 0.00087 1.96050 46 C 6 S Cor( 1S) 1.99942 -10.25527 47 C 6 S Val( 2S) 1.20599 -0.52900 48 C 6 S Ryd( 3S) 0.00142 1.00830 49 C 6 S Ryd( 4S) 0.00001 4.10823 50 C 6 px Val( 2p) 1.29928 -0.30993 51 C 6 px Ryd( 3p) 0.00117 0.49646 52 C 6 py Val( 2p) 1.22952 -0.33870 53 C 6 py Ryd( 3p) 0.00233 0.47034 54 C 6 pz Val( 2p) 1.31718 -0.30254 55 C 6 pz Ryd( 3p) 0.00088 0.50314 56 C 6 dxy Ryd( 3d) 0.00078 2.03545 57 C 6 dxz Ryd( 3d) 0.00064 2.20959 58 C 6 dyz Ryd( 3d) 0.00022 1.93903 59 C 6 dx2y2 Ryd( 3d) 0.00057 1.94194 60 C 6 dz2 Ryd( 3d) 0.00081 2.10136 61 H 7 S Val( 1S) 0.70115 -0.07625 62 H 7 S Ryd( 2S) 0.00056 0.49630 63 H 7 px Ryd( 2p) 0.00017 2.43383 64 H 7 py Ryd( 2p) 0.00016 2.41225 65 H 7 pz Ryd( 2p) 0.00016 2.24979 66 H 8 S Val( 1S) 0.70114 -0.07624 67 H 8 S Ryd( 2S) 0.00056 0.49628 68 H 8 px Ryd( 2p) 0.00023 2.61073 69 H 8 py Ryd( 2p) 0.00006 2.13948 70 H 8 pz Ryd( 2p) 0.00020 2.34563 71 H 9 S Val( 1S) 0.70115 -0.07625 72 H 9 S Ryd( 2S) 0.00056 0.49629 73 H 9 px Ryd( 2p) 0.00010 2.26006 74 H 9 py Ryd( 2p) 0.00029 2.71757 75 H 9 pz Ryd( 2p) 0.00009 2.11821 76 H 10 S Val( 1S) 0.70114 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00026 2.62228 79 H 10 py Ryd( 2p) 0.00009 2.11826 80 H 10 pz Ryd( 2p) 0.00013 2.35529 81 H 11 S Val( 1S) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00016 2.41913 84 H 11 py Ryd( 2p) 0.00022 2.41376 85 H 11 pz Ryd( 2p) 0.00010 2.26288 86 H 12 S Val( 1S) 0.70114 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00008 2.17552 89 H 12 py Ryd( 2p) 0.00013 2.19602 90 H 12 pz Ryd( 2p) 0.00028 2.72433 91 C 13 S Cor( 1S) 1.99942 -10.25527 92 C 13 S Val( 2S) 1.20599 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10824 95 C 13 px Val( 2p) 1.24405 -0.33268 96 C 13 px Ryd( 3p) 0.00209 0.47576 97 C 13 py Val( 2p) 1.31730 -0.30250 98 C 13 py Ryd( 3p) 0.00087 0.50320 99 C 13 pz Val( 2p) 1.28461 -0.31598 100 C 13 pz Ryd( 3p) 0.00142 0.49097 101 C 13 dxy Ryd( 3d) 0.00044 2.14797 102 C 13 dxz Ryd( 3d) 0.00103 2.00911 103 C 13 dyz Ryd( 3d) 0.00040 1.98285 104 C 13 dx2y2 Ryd( 3d) 0.00072 1.96032 105 C 13 dz2 Ryd( 3d) 0.00043 2.12710 106 H 14 S Val( 1S) 0.70115 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49631 108 H 14 px Ryd( 2p) 0.00022 2.42694 109 H 14 py Ryd( 2p) 0.00016 2.42138 110 H 14 pz Ryd( 2p) 0.00010 2.24757 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00014 2.24962 114 H 15 py Ryd( 2p) 0.00027 2.71109 115 H 15 pz Ryd( 2p) 0.00007 2.13502 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00009 2.15348 119 H 16 py Ryd( 2p) 0.00008 2.21074 120 H 16 pz Ryd( 2p) 0.00032 2.73157 121 P 17 S Cor( 1S) 2.00000 -76.49165 122 P 17 S Cor( 2S) 1.99865 -7.46651 123 P 17 S Val( 3S) 1.03690 -0.56885 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75040 -0.24739 128 P 17 px Ryd( 4p) 0.00056 0.22896 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75042 -0.24743 131 P 17 py Ryd( 4p) 0.00056 0.22892 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75047 -0.24747 134 P 17 pz Ryd( 4p) 0.00056 0.22884 135 P 17 dxy Ryd( 3d) 0.00938 0.81368 136 P 17 dxz Ryd( 3d) 0.00961 0.82119 137 P 17 dyz Ryd( 3d) 0.00695 0.73294 138 P 17 dx2y2 Ryd( 3d) 0.00796 0.76663 139 P 17 dz2 Ryd( 3d) 0.00906 0.80313 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06024 1.99942 5.05200 0.00883 7.06024 H 2 0.29785 0.00000 0.70110 0.00104 0.70215 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29780 0.00000 0.70115 0.00104 0.70220 C 5 -1.06019 1.99942 5.05195 0.00883 7.06019 C 6 -1.06021 1.99942 5.05197 0.00883 7.06021 H 7 0.29780 0.00000 0.70115 0.00104 0.70220 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 H 9 0.29781 0.00000 0.70115 0.00104 0.70219 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06020 1.99942 5.05195 0.00882 7.06020 H 14 0.29781 0.00000 0.70115 0.00104 0.70219 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66701 9.99814 3.28818 0.04667 13.33299 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) 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 49.72320 0.27680 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 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.2018 -0.0141 0.2747 -0.0151 -0.7963 -0.0073 -0.0008 0.0046 -0.0142 -0.0036 0.0139 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0070 -0.0044 0.0204 2. (1.98385) 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 0.4988 -0.0071 0.0005 0.3573 -0.0156 -0.7875 -0.0123 -0.0493 -0.0094 -0.0161 0.0013 0.0001 -0.0069 -0.0111 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0063 0.0209 0.0026 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7190 0.0127 0.0400 0.0143 -0.4814 0.0108 0.0010 0.0176 -0.0027 -0.0102 -0.0032 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0193 -0.0031 0.0101 4. (1.98031) 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 0.5600 -0.0103 0.5494 -0.0101 0.3620 -0.0067 0.0207 0.0137 0.0134 0.0004 -0.0069 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5580 0.0008 0.0000 -0.5474 0.0008 0.0000 -0.3611 0.0005 0.0659 0.0435 0.0426 0.0013 -0.0218 5. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5613 0.0037 0.5501 -0.0087 0.3642 0.0198 0.0170 0.0067 0.0062 -0.0025 -0.0073 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0142 -0.0121 -0.0118 6. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7182 -0.0072 0.0396 0.0071 -0.4826 -0.0195 0.0007 0.0131 0.0006 -0.0155 0.0042 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0164 -0.0020 0.0146 7. (1.98385) BD ( 1) C 5 - H 9 ( 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 0.3584 0.0043 -0.7871 -0.0051 -0.0475 0.0209 -0.0131 -0.0028 0.0071 -0.0120 -0.0076 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0093 0.0199 -0.0020 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 -0.2002 0.0037 0.2749 -0.0050 -0.7943 0.0146 -0.0037 0.0107 -0.0147 -0.0012 0.0223 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1994 -0.0003 0.0000 -0.2740 0.0004 0.0000 0.7916 -0.0012 -0.0118 0.0340 -0.0468 -0.0038 0.0709 9. (1.98384) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.7191 0.0074 0.0382 -0.0207 -0.4814 0.0000 -0.0056 0.0168 0.0047 -0.0097 0.0010 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0185 0.0021 0.0117 10. (1.98386) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5604 -0.0109 0.5516 0.0191 0.3633 0.0003 0.0127 0.0121 0.0079 0.0054 -0.0056 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0120 -0.0162 -0.0089 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2010 0.0088 -0.2767 -0.0198 0.7958 -0.0034 0.0020 -0.0058 0.0055 0.0009 -0.0190 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0062 0.0097 -0.0188 12. (1.98030) BD ( 1) C 6 - P 17 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3574 -0.0066 -0.7851 0.0144 -0.0486 0.0009 -0.0189 -0.0012 0.0026 -0.0165 -0.0144 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3560 0.0005 0.0000 0.7825 -0.0011 0.0000 0.0483 -0.0001 -0.0601 -0.0037 0.0082 -0.0524 -0.0457 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5618 0.0173 0.5507 -0.0005 0.3625 -0.0136 0.0127 0.0092 0.0134 -0.0021 -0.0011 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0162 -0.0133 -0.0068 14. (1.98385) 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 0.4988 -0.0070 0.0005 0.3593 0.0178 -0.7866 0.0032 -0.0490 -0.0125 -0.0096 -0.0008 -0.0019 -0.0148 -0.0107 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0114 0.0186 0.0030 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.1993 0.0193 0.2753 0.0003 -0.7967 -0.0104 -0.0048 0.0116 -0.0104 0.0021 0.0127 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0020 -0.0067 0.0209 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 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 0.7172 -0.0132 0.0391 -0.0007 -0.4802 0.0088 -0.0019 0.0232 0.0013 -0.0173 0.0011 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.7147 0.0010 0.0000 -0.0389 0.0001 0.0000 0.4788 -0.0007 -0.0060 0.0738 0.0040 -0.0549 0.0034 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0119 -0.3875 -0.0117 -0.3823 -0.0077 -0.2533 0.1191 0.0780 0.0767 0.0028 -0.0396 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0013 0.0001 -0.0050 -0.6763 0.0050 0.6778 0.0001 0.0153 -0.0646 -0.0194 0.0871 -0.2541 -0.0794 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0015 0.0001 -0.0020 -0.2750 -0.0022 -0.2941 0.0064 0.8688 -0.0765 0.1859 0.0326 -0.0456 0.1987 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 -0.0184 0.4874 -0.0181 0.4781 -0.0119 0.3152 0.3189 0.2103 0.2064 0.0061 -0.1057 30. (0.00001) RY*( 5) C 1 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 31. (0.00002) RY*( 6) C 1 s( 8.88%)p 0.57( 5.08%)d 9.69( 86.05%) 32. (0.00001) RY*( 7) C 1 s( 3.27%)p 1.59( 5.19%)d28.03( 91.54%) 33. (0.00001) RY*( 8) C 1 s( 2.81%)p 0.81( 2.28%)d33.81( 94.91%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 6.59%)d14.18( 93.41%) 35. (0.00001) RY*(10) C 1 s( 0.72%)p 6.79( 4.86%)d99.99( 94.43%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1355 0.1651 0.0423 37. (0.00005) RY*( 2) H 2 s( 1.43%)p68.89( 98.57%) 38. (0.00006) RY*( 3) H 2 s( 3.13%)p30.92( 96.87%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1739 0.0929 0.0930 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.86( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1004 0.1440 0.1294 45. (0.00006) RY*( 2) H 4 s( 1.97%)p49.68( 98.03%) 46. (0.00006) RY*( 3) H 4 s( 2.60%)p37.39( 97.40%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0043 0.1390 -0.0059 -0.1910 0.0169 0.5520 -0.0213 0.0615 -0.0843 -0.0069 0.1277 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 0.0064 0.8702 -0.0019 -0.2551 -0.0023 -0.3075 0.0918 -0.2277 -0.0002 0.0787 0.1287 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.3324 0.0065 0.8712 0.0016 0.2178 -0.1381 -0.1335 -0.1745 -0.0968 -0.0792 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0066 -0.1742 -0.0090 0.2393 0.0261 -0.6912 -0.0570 0.1648 -0.2264 -0.0185 0.3431 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.66%) 53. (0.00000) RY*( 6) C 5 s( 0.17%)p17.48( 3.04%)d99.99( 96.78%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 8.00%)d11.49( 91.99%) 55. (0.00001) RY*( 8) C 5 s( 4.12%)p 0.95( 3.91%)d22.31( 91.96%) 56. (0.00000) RY*( 9) C 5 s( 0.01%)p 1.00( 1.54%)d63.92( 98.45%) 57. (0.00000) RY*(10) C 5 s( 82.89%)p 0.02( 1.52%)d 0.19( 15.59%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0076 -0.2465 0.0167 0.5465 0.0010 0.0311 -0.1086 -0.0074 0.0152 -0.0938 -0.0825 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0017 0.0001 -0.0065 -0.8718 -0.0029 -0.3960 0.0001 0.0117 0.1775 0.1211 0.0535 -0.1826 -0.0253 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0022 0.0001 0.0002 0.0322 -0.0003 -0.0427 0.0071 0.9560 -0.0591 0.1363 -0.2306 -0.0451 0.0761 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0118 0.3110 0.0258 -0.6833 0.0016 -0.0423 -0.2909 -0.0180 0.0395 -0.2535 -0.2213 62. (0.00002) RY*( 5) C 6 s( 19.05%)p 0.34( 6.55%)d 3.91( 74.40%) 63. (0.00002) RY*( 6) C 6 s( 9.31%)p 0.77( 7.15%)d 8.97( 83.54%) 64. (0.00000) RY*( 7) C 6 s( 0.03%)p63.85( 2.15%)d99.99( 97.81%) 65. (0.00001) RY*( 8) C 6 s( 0.09%)p62.92( 5.73%)d99.99( 94.17%) 66. (0.00000) RY*( 9) C 6 s( 86.91%)p 0.02( 1.33%)d 0.14( 11.77%) 67. (0.00000) RY*(10) C 6 s( 0.17%)p 6.36( 1.10%)d99.99( 98.73%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0152 0.1108 -0.1870 69. (0.00006) RY*( 2) H 7 s( 2.39%)p40.86( 97.61%) 70. (0.00006) RY*( 3) H 7 s( 2.18%)p44.81( 97.82%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1022 0.0706 -0.1789 73. (0.00007) RY*( 2) H 8 s( 4.56%)p20.91( 95.44%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0291 0.0196 -0.2151 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0464 -0.2120 0.0199 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1334 -0.1718 0.0119 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0816 -0.1906 -0.0672 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.87( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0153 0.4957 0.0008 0.0284 -0.0103 -0.3375 0.0108 -0.1328 -0.0066 0.0994 -0.0073 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0010 0.0001 0.0003 0.0368 -0.0071 -0.9565 -0.0002 -0.0241 0.2575 0.0563 -0.0915 0.0446 0.0565 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.30%) 0.0000 -0.0001 0.0038 0.0003 0.0040 0.5351 0.0000 0.0006 0.0058 0.7940 -0.0602 -0.0672 -0.0953 -0.0742 0.2456 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0236 -0.6242 0.0013 -0.0339 -0.0158 0.4179 0.0291 -0.3572 -0.0194 0.2659 -0.0163 96. (0.00003) RY*( 5) C 13 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 0.05%)p99.99( 7.15%)d99.99( 92.81%) 98. (0.00000) RY*( 7) C 13 s( 81.59%)p 0.02( 1.36%)d 0.21( 17.05%) 99. (0.00000) RY*( 8) C 13 s( 0.02%)p99.99( 1.83%)d99.99( 98.16%) 100. (0.00000) RY*( 9) C 13 s( 5.53%)p 0.26( 1.42%)d16.82( 93.05%) 101. (0.00001) RY*(10) C 13 s( 0.01%)p99.99( 6.28%)d99.99( 93.71%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1531 0.0271 0.1529 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.85( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1667 -0.0640 0.1247 107. (0.00006) RY*( 2) H 15 s( 3.17%)p30.57( 96.83%) 108. (0.00005) RY*( 3) H 15 s( 1.40%)p70.46( 98.60%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.2049 0.0082 0.0738 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.39( 97.40%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0324 0.0372 0.0000 -0.0330 -0.0380 0.0000 -0.0953 -0.1095 -0.5184 0.4719 -0.3211 -0.5430 0.2907 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0756 0.0866 0.0000 0.0743 0.0853 0.0000 0.0000 0.0000 0.6088 0.7112 0.2862 -0.1237 0.0162 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.33( 97.39%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0668 -0.0768 0.0000 0.0680 0.0783 0.0000 -0.0463 -0.0532 0.2389 0.0166 -0.4065 0.4297 0.7528 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5238 -0.4282 -0.3351 -0.6547 0.0361 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.1027 -0.2613 0.7267 -0.2515 0.5743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0003 -0.0006 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0002 0.0000 0.0116 -0.9926 0.0445 -0.0530 0.0574 0.0368 -0.0725 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0007 -0.0151 -0.0786 -0.0444 0.0645 0.0460 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0002 -0.0911 -0.0445 -0.0049 -0.0440 -0.0497 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( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.2018 0.0141 -0.2747 0.0151 0.7963 0.0073 0.0008 -0.0046 0.0142 0.0036 -0.0139 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0070 0.0044 -0.0204 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 -0.4988 0.0071 -0.0005 -0.3573 0.0156 0.7875 0.0123 0.0493 0.0094 0.0161 -0.0013 -0.0001 0.0069 0.0111 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0063 -0.0209 -0.0026 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7190 -0.0127 -0.0400 -0.0143 0.4814 -0.0108 -0.0010 -0.0176 0.0027 0.0102 0.0032 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0193 0.0031 -0.0101 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.5600 0.0103 -0.5494 0.0101 -0.3620 0.0067 -0.0207 -0.0137 -0.0134 -0.0004 0.0069 ( 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 0.5580 -0.0008 0.0000 0.5474 -0.0008 0.0000 0.3611 -0.0005 -0.0659 -0.0435 -0.0426 -0.0013 0.0218 128. (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 -0.5613 -0.0037 -0.5501 0.0087 -0.3642 -0.0198 -0.0170 -0.0067 -0.0062 0.0025 0.0073 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0142 0.0121 0.0118 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7182 0.0072 -0.0396 -0.0071 0.4826 0.0195 -0.0007 -0.0131 -0.0006 0.0155 -0.0042 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0164 0.0020 -0.0146 130. (0.00439) BD*( 1) C 5 - H 9 ( 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 -0.3584 -0.0043 0.7871 0.0051 0.0475 -0.0209 0.0131 0.0028 -0.0071 0.0120 0.0076 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0093 -0.0199 0.0020 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2002 -0.0037 -0.2749 0.0050 0.7943 -0.0146 0.0037 -0.0107 0.0147 0.0012 -0.0223 ( 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 -0.1994 0.0003 0.0000 0.2740 -0.0004 0.0000 -0.7916 0.0012 0.0118 -0.0340 0.0468 0.0038 -0.0709 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.7191 -0.0074 -0.0382 0.0207 0.4814 0.0000 0.0056 -0.0168 -0.0047 0.0097 -0.0010 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0185 -0.0021 -0.0117 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5604 0.0109 -0.5516 -0.0191 -0.3633 -0.0003 -0.0127 -0.0121 -0.0079 -0.0054 0.0056 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0120 0.0162 0.0089 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2010 -0.0088 0.2767 0.0198 -0.7958 0.0034 -0.0020 0.0058 -0.0055 -0.0009 0.0190 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0062 -0.0097 0.0188 135. (0.04344) BD*( 1) C 6 - P 17 ( 40.43%) 0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3574 0.0066 0.7851 -0.0144 0.0486 -0.0009 0.0189 0.0012 -0.0026 0.0165 0.0144 ( 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 0.3560 -0.0005 0.0000 -0.7825 0.0011 0.0000 -0.0483 0.0001 0.0601 0.0037 -0.0082 0.0524 0.0457 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5618 -0.0173 -0.5507 0.0005 -0.3625 0.0136 -0.0127 -0.0092 -0.0134 0.0021 0.0011 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0162 0.0133 0.0068 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 -0.4988 0.0070 -0.0005 -0.3593 -0.0178 0.7866 -0.0032 0.0490 0.0125 0.0096 0.0008 0.0019 0.0148 0.0107 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0114 -0.0186 -0.0030 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 0.1993 -0.0193 -0.2753 -0.0003 0.7967 0.0104 0.0048 -0.0116 0.0104 -0.0021 -0.0127 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0020 0.0067 -0.0209 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.7172 0.0132 -0.0391 0.0007 0.4802 -0.0088 0.0019 -0.0232 -0.0013 0.0173 -0.0011 ( 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 0.7147 -0.0010 0.0000 0.0389 -0.0001 0.0000 -0.4788 0.0007 0.0060 -0.0738 -0.0040 0.0549 -0.0034 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 2 156.9 127.2 157.2 129.8 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 93.4 294.1 93.9 293.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 56.5 183.5 57.3 184.2 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 64.8 44.3 63.9 43.8 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 55.8 183.3 54.8 183.8 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 92.8 294.5 91.7 294.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 56.3 182.6 56.5 181.4 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 65.2 45.0 65.3 46.1 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 156.4 125.8 155.4 125.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 65.6 44.2 66.4 43.5 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 93.5 294.9 94.0 295.7 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 157.1 125.2 157.8 123.1 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - 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 /128. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 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 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 6 - H 10 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 12. BD ( 1) C 6 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 6 - 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 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.51 10.49 0.065 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 /120. RY*( 7) P 17 1.02 10.49 0.093 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 /122. RY*( 9) P 17 1.00 10.49 0.091 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.84 10.49 0.084 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 6 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69149 135(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69148 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78615 139(g),135(g),131(g),133(v) 128(v),136(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98386 -0.69147 139(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78609 135(g),139(g),127(g),124(v) 138(v),134(v) 9. BD ( 1) C 6 - H 10 1.98384 -0.69147 139(v) 10. BD ( 1) C 6 - H 11 1.98386 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 17 1.98030 -0.78611 127(g),139(g),131(g),137(v) 125(v),130(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69148 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 135(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78612 127(g),135(g),131(g),129(v) 132(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25525 36(v),40(v),44(v),121(v) 18. CR ( 1) C 5 1.99942 -10.25525 120(v),68(v),72(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25526 122(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25526 121(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49164 22. CR ( 2) P 17 1.99865 -7.46626 139(g),127(g),135(g),131(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96565 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83836 30. RY*( 5) C 1 0.00001 4.05517 31. RY*( 6) C 1 0.00002 1.85742 32. RY*( 7) C 1 0.00001 1.99593 33. RY*( 8) C 1 0.00001 1.86138 34. RY*( 9) C 1 0.00001 1.90436 35. RY*( 10) C 1 0.00001 2.01810 36. RY*( 1) H 2 0.00059 0.56847 37. RY*( 2) H 2 0.00005 2.11603 38. RY*( 3) H 2 0.00006 2.08718 39. RY*( 4) H 2 0.00000 2.81560 40. RY*( 1) H 3 0.00059 0.56864 41. RY*( 2) H 3 0.00007 2.06273 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81568 44. RY*( 1) H 4 0.00059 0.56873 45. RY*( 2) H 4 0.00006 2.10689 46. RY*( 3) H 4 0.00006 2.09620 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96565 49. RY*( 2) C 5 0.00094 0.65366 50. RY*( 3) C 5 0.00094 0.65356 51. RY*( 4) C 5 0.00016 0.83836 52. RY*( 5) C 5 0.00003 2.13140 53. RY*( 6) C 5 0.00000 2.11957 54. RY*( 7) C 5 0.00001 1.97570 55. RY*( 8) C 5 0.00001 1.83699 56. RY*( 9) C 5 0.00000 2.03307 57. RY*( 10) C 5 0.00000 3.59568 58. RY*( 1) C 6 0.00114 0.96564 59. RY*( 2) C 6 0.00094 0.65357 60. RY*( 3) C 6 0.00094 0.65374 61. RY*( 4) C 6 0.00016 0.83839 62. RY*( 5) C 6 0.00002 2.04806 63. RY*( 6) C 6 0.00002 1.96117 64. RY*( 7) C 6 0.00000 2.02946 65. RY*( 8) C 6 0.00001 1.86847 66. RY*( 9) C 6 0.00000 3.68522 67. RY*( 10) C 6 0.00000 2.09984 68. RY*( 1) H 7 0.00059 0.56862 69. RY*( 2) H 7 0.00006 2.09985 70. RY*( 3) H 7 0.00006 2.10332 71. RY*( 4) H 7 0.00000 2.81564 72. RY*( 1) H 8 0.00059 0.56851 73. RY*( 2) H 8 0.00007 2.06283 74. RY*( 3) H 8 0.00005 2.14041 75. RY*( 4) H 8 0.00000 2.81563 76. RY*( 1) H 9 0.00059 0.56861 77. RY*( 2) H 9 0.00007 2.06277 78. RY*( 3) H 9 0.00005 2.14040 79. RY*( 4) H 9 0.00000 2.81561 80. RY*( 1) H 10 0.00059 0.56859 81. RY*( 2) H 10 0.00007 2.06277 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81564 84. RY*( 1) H 11 0.00059 0.56856 85. RY*( 2) H 11 0.00007 2.06278 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81560 88. RY*( 1) H 12 0.00059 0.56861 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14041 91. RY*( 4) H 12 0.00000 2.81564 92. RY*( 1) C 13 0.00114 0.96568 93. RY*( 2) C 13 0.00094 0.65363 94. RY*( 3) C 13 0.00094 0.65365 95. RY*( 4) C 13 0.00016 0.83834 96. RY*( 5) C 13 0.00003 2.13148 97. RY*( 6) C 13 0.00001 2.01583 98. RY*( 7) C 13 0.00000 3.57546 99. RY*( 8) C 13 0.00000 1.95596 100. RY*( 9) C 13 0.00000 2.00932 101. RY*( 10) C 13 0.00001 2.00420 102. RY*( 1) H 14 0.00059 0.56869 103. RY*( 2) H 14 0.00007 2.06272 104. RY*( 3) H 14 0.00005 2.14039 105. RY*( 4) H 14 0.00000 2.81567 106. RY*( 1) H 15 0.00059 0.56855 107. RY*( 2) H 15 0.00006 2.08650 108. RY*( 3) H 15 0.00005 2.11666 109. RY*( 4) H 15 0.00000 2.81559 110. RY*( 1) H 16 0.00059 0.56859 111. RY*( 2) H 16 0.00007 2.06275 112. RY*( 3) H 16 0.00005 2.14039 113. RY*( 4) H 16 0.00000 2.81561 114. RY*( 1) P 17 0.00546 0.85504 115. RY*( 2) P 17 0.00546 0.85499 116. RY*( 3) P 17 0.00546 0.85498 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65130 119. RY*( 6) P 17 0.00204 0.50086 120. RY*( 7) P 17 0.00048 0.22984 121. RY*( 8) P 17 0.00048 0.22993 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25256 124. BD*( 1) C 1 - H 2 0.00439 0.27760 125. BD*( 1) C 1 - H 3 0.00439 0.27764 126. BD*( 1) C 1 - H 4 0.00439 0.27759 127. BD*( 1) C 1 - P 17 0.04345 0.03230 128. BD*( 1) C 5 - H 7 0.00439 0.27760 129. BD*( 1) C 5 - H 8 0.00439 0.27761 130. BD*( 1) C 5 - H 9 0.00439 0.27759 131. BD*( 1) C 5 - P 17 0.04344 0.03224 132. BD*( 1) C 6 - H 10 0.00439 0.27759 133. BD*( 1) C 6 - H 11 0.00439 0.27760 134. BD*( 1) C 6 - H 12 0.00439 0.27763 135. BD*( 1) C 6 - P 17 0.04344 0.03226 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03226 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\20-N ov-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\(PMe4 )+ MO ecm10\\1,1\C,0,-1.17720443,-1.15478044,-0.76167164\H,0,-1.436453 22,-0.81382139,-1.76758816\H,0,-0.73223394,-2.15125494,-0.82708774\H,0 ,-2.08755762,-1.20985221,-0.1587656\C,0,0.42072033,-0.57792971,1.66972 55\C,0,-0.75120202,1.65064708,0.10194516\H,0,1.12918466,0.11239649,2.1 3536121\H,0,-0.48184063,-0.63026002,2.28450132\H,0,0.8737714,-1.571549 54,1.6170069\H,0,-1.65982294,1.60951565,0.70859136\H,0,-0.04873949,2.3 5219678,0.55986819\H,0,-1.00753827,2.00593,-0.89972325\C,0,1.50771002, 0.08207068,-1.00985241\H,0,2.22140077,0.7758895,-0.55760909\H,0,1.9665 6057,-0.90810539,-1.07580055\H,0,1.26311182,0.42908139,-2.0173569\P,0, 0.0000009,-0.00001413,-0.00015182\\Version=EM64L-G09RevC.01\State=1-A\ HF=-500.8270288\RMSD=4.035e-09\Dipole=-0.0000373,-0.0000164,-0.0000657 \Quadrupole=0.0011982,-0.0006058,-0.0005924,-0.0004194,0.0000894,0.000 7275\PG=C01 [X(C4H12P1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 1 minutes 31.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 19:57:58 2012.