Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89428/Gau-8426.inp" -scrdir="/home/scan-user-1/run/89428/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8427. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647193.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------- P(CH3)4 Optimisation -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87843 -1.50551 -0.51172 H 1.29017 -2.01206 0.36522 H 0.19005 -2.18305 -1.0239 H 1.69547 -1.24742 -1.19076 C 1.15463 1.11463 0.85107 H 1.97404 1.38541 0.17988 H 0.63375 2.02404 1.16234 H 1.56703 0.62051 1.73486 C -1.35562 -0.44256 1.12545 H -1.88932 0.45887 1.43823 H -2.05538 -1.11339 0.62 H -0.95626 -0.94549 2.01027 C -0.67739 0.83348 -1.46497 H -1.37358 0.16891 -1.98359 H -1.20808 1.74086 -1.16471 H 0.13254 1.10339 -2.14792 P -0.00005 -0.00006 0.00007 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878434 -1.505505 -0.511718 2 1 0 1.290170 -2.012061 0.365217 3 1 0 0.190053 -2.183050 -1.023902 4 1 0 1.695467 -1.247423 -1.190759 5 6 0 1.154627 1.114626 0.851070 6 1 0 1.974044 1.385411 0.179878 7 1 0 0.633754 2.024041 1.162339 8 1 0 1.567031 0.620509 1.734859 9 6 0 -1.355623 -0.442556 1.125447 10 1 0 -1.889317 0.458869 1.438233 11 1 0 -2.055376 -1.113391 0.619995 12 1 0 -0.956258 -0.945491 2.010267 13 6 0 -0.677387 0.833479 -1.464965 14 1 0 -1.373575 0.168911 -1.983589 15 1 0 -1.208078 1.740864 -1.164710 16 1 0 0.132542 1.103390 -2.147916 17 15 0 -0.000051 -0.000056 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 H 1.093283 1.780210 0.000000 4 H 1.093273 1.780449 1.780312 0.000000 5 C 2.966237 3.167112 3.914153 3.168730 0.000000 6 H 3.167974 3.470569 4.167208 2.981286 1.093283 7 H 3.914081 4.166102 4.761947 4.167347 1.093267 8 H 3.168787 2.980436 4.167346 3.473457 1.093303 9 C 2.966678 3.168835 3.168302 3.914303 2.966724 10 H 3.914271 4.167253 4.167208 4.761692 3.168655 11 H 3.168875 3.473499 2.981362 4.167207 3.914278 12 H 3.168615 2.981644 3.471565 4.167658 3.169173 13 C 2.966497 3.913815 3.169611 3.167930 2.966368 14 H 3.168851 4.167621 2.982893 3.471830 3.914265 15 H 3.913929 4.760921 4.167937 4.166667 3.168267 16 H 3.168569 4.166770 3.473817 2.980806 3.168391 17 P 1.816602 2.417884 2.418703 2.418426 1.816589 6 7 8 9 10 6 H 0.000000 7 H 1.780296 0.000000 8 H 1.780084 1.780081 0.000000 9 C 3.914364 3.169082 3.169132 0.000000 10 H 4.167433 2.981907 3.472817 1.093266 0.000000 11 H 4.761716 4.167618 4.167873 1.093232 1.780194 12 H 4.167745 3.473505 2.982481 1.093317 1.780463 13 C 3.168631 3.168478 3.914287 2.966227 3.168228 14 H 4.167375 4.167462 4.762138 3.168646 3.472597 15 H 3.472775 2.981223 4.167004 3.167635 2.980421 16 H 2.981491 3.472261 4.167358 3.914012 4.166988 17 P 2.418450 2.418583 2.418746 1.816549 2.418315 11 12 13 14 15 11 H 0.000000 12 H 1.780199 0.000000 13 C 3.167999 3.914044 0.000000 14 H 2.981241 4.167365 1.093297 0.000000 15 H 3.471290 4.166581 1.093222 1.780165 0.000000 16 H 4.166825 4.761710 1.093279 1.780068 1.780542 17 P 2.418301 2.418484 1.816562 2.418683 2.418026 16 17 16 H 0.000000 17 P 2.418476 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 0.877873 1.505015 0.514116 2 1 0 1.289270 2.013214 -0.362027 3 1 0 0.189280 2.181410 1.027534 4 1 0 1.695112 1.246139 1.192607 5 6 0 1.154974 -1.112711 -0.853103 6 1 0 1.974602 -1.384275 -0.182483 7 1 0 0.634440 -2.021822 -1.165822 8 1 0 1.567043 -0.616939 -1.736121 9 6 0 -1.355971 0.443871 -1.124510 10 1 0 -1.889330 -0.457253 -1.438730 11 1 0 -2.055934 1.113563 -0.617834 12 1 0 -0.956945 0.948457 -2.008542 13 6 0 -0.676825 -0.836219 1.463662 14 1 0 -1.373219 -0.172815 1.983499 15 1 0 -1.207177 -1.743323 1.161962 16 1 0 0.133315 -1.106934 2.146044 17 15 0 -0.000051 0.000056 -0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089576 3.3082552 3.3081005 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6612017428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827052117 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -- -77.34285 -10.37614 -10.37613 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96980 -4.96980 -0.99270 Alpha occ. eigenvalues -- -0.89086 -0.89084 -0.89083 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63374 -0.63371 -0.60228 -0.60225 -0.57881 Alpha occ. eigenvalues -- -0.57878 -0.57873 -0.53930 -0.53928 -0.53922 Alpha virt. eigenvalues -- -0.11012 -0.11006 -0.11005 -0.10153 -0.05111 Alpha virt. eigenvalues -- -0.04129 -0.04123 -0.03825 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00633 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19722 0.19727 0.24756 Alpha virt. eigenvalues -- 0.24758 0.29675 0.43573 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46730 0.46740 0.46742 0.47398 0.56968 Alpha virt. eigenvalues -- 0.56972 0.57675 0.57685 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68547 0.68551 0.69736 0.69740 0.69746 Alpha virt. eigenvalues -- 0.71109 0.71609 0.71610 0.71613 0.74106 Alpha virt. eigenvalues -- 0.74111 0.81607 0.81612 0.81615 1.09551 Alpha virt. eigenvalues -- 1.09562 1.09589 1.22821 1.22824 1.22829 Alpha virt. eigenvalues -- 1.23841 1.30718 1.30723 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50578 1.75099 1.85229 1.85231 1.85233 Alpha virt. eigenvalues -- 1.85329 1.87427 1.87431 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88009 1.93271 1.93274 1.93278 1.96523 Alpha virt. eigenvalues -- 1.96528 1.96534 2.14677 2.14684 2.14695 Alpha virt. eigenvalues -- 2.19100 2.19108 2.19113 2.19409 2.19414 Alpha virt. eigenvalues -- 2.41959 2.47492 2.47500 2.47520 2.61138 Alpha virt. eigenvalues -- 2.61143 2.65362 2.65370 2.65381 2.67379 Alpha virt. eigenvalues -- 2.67389 2.67401 2.95832 3.00652 3.00665 Alpha virt. eigenvalues -- 3.00667 3.22460 3.22463 3.22466 3.24334 Alpha virt. eigenvalues -- 3.24336 3.25156 3.25163 3.25167 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27334 4.27337 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37614 -10.37613 -10.37612 -10.37611 1 1 C 1S 0.00000 -0.06599 -0.18907 0.96616 0.11114 2 2S 0.00007 -0.00322 -0.00942 0.04887 0.00577 3 2PX -0.00004 0.00005 0.00002 -0.00020 -0.00001 4 2PY -0.00007 0.00001 0.00009 -0.00034 -0.00001 5 2PZ -0.00003 0.00003 0.00005 -0.00011 -0.00004 6 3S 0.00069 0.00031 0.00218 -0.01614 -0.00289 7 3PX 0.00003 0.00017 0.00037 0.00103 0.00055 8 3PY 0.00006 0.00059 0.00037 0.00174 0.00097 9 3PZ 0.00002 0.00008 0.00006 0.00055 0.00049 10 4XX -0.00002 0.00057 0.00174 -0.00874 -0.00101 11 4YY -0.00012 0.00062 0.00169 -0.00892 -0.00108 12 4ZZ 0.00001 0.00059 0.00170 -0.00869 -0.00096 13 4XY -0.00010 -0.00003 0.00002 -0.00018 -0.00007 14 4XZ -0.00003 -0.00003 0.00000 -0.00006 0.00000 15 4YZ -0.00006 -0.00002 -0.00002 -0.00011 -0.00001 16 2 H 1S -0.00007 0.00005 0.00007 -0.00009 0.00000 17 2S -0.00033 -0.00061 -0.00096 0.00163 0.00033 18 3PX 0.00002 0.00004 0.00000 0.00007 -0.00001 19 3PY 0.00003 0.00002 0.00005 0.00009 -0.00003 20 3PZ -0.00002 0.00001 0.00003 -0.00021 -0.00003 21 3 H 1S -0.00007 0.00005 0.00003 -0.00010 0.00004 22 2S -0.00033 -0.00067 -0.00018 0.00185 -0.00035 23 3PX -0.00001 0.00002 0.00002 -0.00018 -0.00002 24 3PY 0.00003 0.00003 -0.00006 0.00010 0.00007 25 3PZ 0.00002 0.00004 -0.00003 0.00010 0.00001 26 4 H 1S -0.00007 0.00001 0.00006 -0.00009 0.00004 27 2S -0.00033 0.00016 -0.00083 0.00178 -0.00037 28 3PX 0.00003 -0.00004 -0.00002 0.00015 0.00007 29 3PY 0.00001 -0.00003 0.00004 -0.00010 0.00001 30 3PZ 0.00002 -0.00003 0.00002 0.00014 0.00002 31 5 C 1S 0.00000 -0.12012 0.96749 0.17248 0.07555 32 2S 0.00007 -0.00595 0.04890 0.00885 0.00398 33 2PX -0.00006 0.00007 -0.00025 -0.00006 0.00000 34 2PY 0.00005 -0.00004 0.00025 0.00000 0.00003 35 2PZ 0.00004 0.00000 0.00020 0.00003 -0.00002 36 3S 0.00069 0.00116 -0.01591 -0.00373 -0.00233 37 3PX 0.00005 0.00024 0.00115 0.00086 0.00072 38 3PY -0.00004 -0.00032 -0.00115 -0.00059 -0.00082 39 3PZ -0.00003 -0.00039 -0.00090 -0.00055 -0.00044 40 4XX -0.00006 0.00105 -0.00883 -0.00155 -0.00071 41 4YY -0.00005 0.00108 -0.00880 -0.00161 -0.00067 42 4ZZ -0.00002 0.00112 -0.00874 -0.00156 -0.00070 43 4XY 0.00009 0.00003 0.00017 0.00007 0.00004 44 4XZ 0.00007 0.00000 0.00013 0.00003 0.00006 45 4YZ -0.00007 0.00001 -0.00012 -0.00006 -0.00004 46 6 H 1S -0.00007 0.00002 -0.00011 0.00002 0.00005 47 2S -0.00033 0.00003 0.00195 -0.00013 -0.00045 48 3PX 0.00003 -0.00006 0.00014 0.00005 0.00007 49 3PY -0.00002 0.00004 -0.00002 -0.00005 -0.00002 50 3PZ 0.00001 0.00000 0.00017 0.00004 0.00001 51 7 H 1S -0.00007 0.00006 -0.00010 -0.00001 0.00004 52 2S -0.00033 -0.00076 0.00173 0.00054 -0.00041 53 3PX 0.00000 0.00004 -0.00014 -0.00005 -0.00001 54 3PY -0.00003 -0.00003 -0.00018 0.00000 -0.00004 55 3PZ -0.00002 0.00000 -0.00005 0.00002 -0.00005 56 8 H 1S -0.00007 0.00006 -0.00010 0.00003 0.00001 57 2S -0.00033 -0.00074 0.00183 -0.00029 0.00025 58 3PX 0.00002 0.00004 0.00006 0.00003 -0.00002 59 3PY 0.00000 -0.00002 0.00014 0.00000 0.00003 60 3PZ -0.00003 0.00000 -0.00016 -0.00009 0.00001 61 9 C 1S 0.00000 0.98277 0.10344 0.08135 0.05259 62 2S 0.00007 0.04966 0.00533 0.00425 0.00282 63 2PX 0.00007 0.00031 0.00001 0.00000 0.00003 64 2PY -0.00002 -0.00010 0.00002 -0.00004 0.00001 65 2PZ 0.00005 0.00026 0.00005 0.00002 -0.00002 66 3S 0.00069 -0.01609 -0.00240 -0.00230 -0.00197 67 3PX -0.00005 -0.00137 -0.00057 -0.00072 -0.00095 68 3PY 0.00002 0.00045 0.00009 0.00041 0.00022 69 3PZ -0.00004 -0.00112 -0.00065 -0.00068 -0.00061 70 4XX -0.00009 -0.00901 -0.00099 -0.00079 -0.00048 71 4YY 0.00001 -0.00883 -0.00093 -0.00070 -0.00046 72 4ZZ -0.00005 -0.00895 -0.00091 -0.00074 -0.00052 73 4XY 0.00004 0.00008 0.00005 0.00000 0.00003 74 4XZ -0.00011 -0.00020 -0.00004 -0.00007 -0.00006 75 4YZ 0.00004 0.00006 0.00003 -0.00001 0.00004 76 10 H 1S -0.00007 -0.00011 0.00003 0.00000 0.00005 77 2S -0.00033 0.00190 -0.00035 0.00032 -0.00047 78 3PX -0.00003 -0.00008 -0.00007 0.00002 -0.00003 79 3PY -0.00002 -0.00021 -0.00003 -0.00002 -0.00003 80 3PZ -0.00002 -0.00004 -0.00002 0.00003 -0.00005 81 11 H 1S -0.00007 -0.00010 -0.00001 0.00003 0.00005 82 2S -0.00033 0.00186 0.00052 -0.00028 -0.00049 83 3PX -0.00003 -0.00012 0.00004 -0.00005 -0.00004 84 3PY 0.00002 0.00014 -0.00001 0.00001 0.00005 85 3PZ 0.00000 0.00014 0.00004 0.00002 -0.00001 86 12 H 1S -0.00007 -0.00011 0.00003 0.00005 0.00001 87 2S -0.00033 0.00192 -0.00025 -0.00050 0.00019 88 3PX 0.00000 0.00013 -0.00001 -0.00001 0.00003 89 3PY 0.00002 0.00010 0.00005 0.00002 -0.00001 90 3PZ -0.00003 -0.00016 -0.00004 -0.00008 0.00002 91 13 C 1S 0.00000 -0.03587 -0.05851 -0.12687 0.98240 92 2S 0.00007 -0.00170 -0.00284 -0.00625 0.04971 93 2PX 0.00003 0.00003 -0.00003 -0.00004 0.00015 94 2PY 0.00004 -0.00002 0.00002 -0.00006 0.00019 95 2PZ -0.00007 0.00004 0.00005 0.00004 -0.00033 96 3S 0.00069 -0.00016 0.00014 0.00095 -0.01652 97 3PX -0.00003 -0.00040 -0.00018 -0.00024 -0.00082 98 3PY -0.00003 -0.00026 -0.00046 -0.00028 -0.00102 99 3PZ 0.00006 0.00044 0.00047 0.00074 0.00180 100 4XX 0.00000 0.00036 0.00053 0.00114 -0.00885 101 4YY -0.00002 0.00032 0.00056 0.00113 -0.00888 102 4ZZ -0.00011 0.00028 0.00049 0.00116 -0.00906 103 4XY -0.00004 0.00001 0.00000 -0.00003 -0.00008 104 4XZ 0.00007 -0.00001 0.00004 0.00002 0.00014 105 4YZ 0.00009 0.00004 0.00000 0.00003 0.00017 106 14 H 1S -0.00007 0.00005 0.00001 0.00006 -0.00009 107 2S -0.00033 -0.00060 0.00013 -0.00078 0.00175 108 3PX -0.00002 -0.00001 0.00004 -0.00003 -0.00014 109 3PY 0.00001 0.00000 0.00001 -0.00003 0.00017 110 3PZ 0.00003 0.00005 -0.00004 0.00001 0.00008 111 15 H 1S -0.00007 0.00004 0.00006 0.00003 -0.00009 112 2S -0.00033 -0.00056 -0.00074 -0.00018 0.00177 113 3PX -0.00002 0.00000 -0.00004 0.00003 -0.00010 114 3PY -0.00003 -0.00004 -0.00002 0.00004 -0.00018 115 3PZ 0.00001 0.00003 0.00004 -0.00001 -0.00011 116 16 H 1S -0.00007 0.00000 0.00004 0.00007 -0.00009 117 2S -0.00033 0.00024 -0.00052 -0.00085 0.00173 118 3PX 0.00001 0.00000 -0.00001 -0.00002 0.00020 119 3PY -0.00002 0.00003 0.00001 -0.00004 -0.00004 120 3PZ 0.00003 -0.00006 0.00004 0.00002 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0.00466 109 3PY 0.00420 110 3PZ 0.00396 111 15 H 1S 0.51541 112 2S 0.27858 113 3PX 0.00369 114 3PY 0.00634 115 3PZ 0.00280 116 16 H 1S 0.51538 117 2S 0.27858 118 3PX 0.00517 119 3PY 0.00272 120 3PZ 0.00493 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 0.79624 128 3PY 0.79621 129 3PZ 0.79621 130 4S 0.14966 131 4PX 0.13209 132 4PY 0.13213 133 4PZ 0.13219 134 5XX 0.00485 135 5YY 0.00944 136 5ZZ 0.00793 137 5XY 0.05194 138 5XZ 0.05494 139 5YZ 0.04571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135588 0.377520 0.377534 0.377518 -0.032255 -0.001795 2 H 0.377520 0.484119 -0.016363 -0.016348 -0.001799 -0.000138 3 H 0.377534 -0.016363 0.484032 -0.016361 0.001667 0.000006 4 H 0.377518 -0.016348 -0.016361 0.484036 -0.001792 0.000785 5 C -0.032255 -0.001799 0.001667 -0.001792 5.135779 0.377507 6 H -0.001795 -0.000138 0.000006 0.000785 0.377507 0.484049 7 H 0.001667 0.000006 -0.000029 0.000006 0.377517 -0.016354 8 H -0.001793 0.000787 0.000006 -0.000137 0.377510 -0.016376 9 C -0.032224 -0.001792 -0.001796 0.001666 -0.032228 0.001666 10 H 0.001667 0.000005 0.000006 -0.000029 -0.001794 0.000006 11 H -0.001794 -0.000137 0.000786 0.000006 0.001667 -0.000029 12 H -0.001793 0.000784 -0.000138 0.000006 -0.001791 0.000006 13 C -0.032254 0.001669 -0.001786 -0.001798 -0.032244 -0.001794 14 H -0.001790 0.000006 0.000782 -0.000138 0.001667 0.000006 15 H 0.001668 -0.000029 0.000005 0.000006 -0.001797 -0.000137 16 H -0.001794 0.000006 -0.000137 0.000786 -0.001795 0.000784 17 P 0.345224 -0.021478 -0.021441 -0.021433 0.345226 -0.021427 7 8 9 10 11 12 1 C 0.001667 -0.001793 -0.032224 0.001667 -0.001794 -0.001793 2 H 0.000006 0.000787 -0.001792 0.000005 -0.000137 0.000784 3 H -0.000029 0.000006 -0.001796 0.000006 0.000786 -0.000138 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377517 0.377510 -0.032228 -0.001794 0.001667 -0.001791 6 H -0.016354 -0.016376 0.001666 0.000006 -0.000029 0.000006 7 H 0.484051 -0.016372 -0.001791 0.000784 0.000006 -0.000137 8 H -0.016372 0.484055 -0.001792 -0.000137 0.000006 0.000783 9 C -0.001791 -0.001792 5.135537 0.377528 0.377528 0.377510 10 H 0.000784 -0.000137 0.377528 0.484053 -0.016370 -0.016347 11 H 0.000006 0.000006 0.377528 -0.016370 0.484073 -0.016369 12 H -0.000137 0.000783 0.377510 -0.016347 -0.016369 0.484067 13 C -0.001794 0.001666 -0.032264 -0.001796 -0.001794 0.001667 14 H 0.000006 -0.000029 -0.001792 -0.000137 0.000785 0.000006 15 H 0.000786 0.000006 -0.001795 0.000787 -0.000138 0.000006 16 H -0.000137 0.000006 0.001667 0.000006 0.000006 -0.000029 17 P -0.021451 -0.021424 0.345234 -0.021446 -0.021449 -0.021447 13 14 15 16 17 1 C -0.032254 -0.001790 0.001668 -0.001794 0.345224 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021478 3 H -0.001786 0.000782 0.000005 -0.000137 -0.021441 4 H -0.001798 -0.000138 0.000006 0.000786 -0.021433 5 C -0.032244 0.001667 -0.001797 -0.001795 0.345226 6 H -0.001794 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001794 0.000006 0.000786 -0.000137 -0.021451 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021424 9 C -0.032264 -0.001792 -0.001795 0.001667 0.345234 10 H -0.001796 -0.000137 0.000787 0.000006 -0.021446 11 H -0.001794 0.000785 -0.000138 0.000006 -0.021449 12 H 0.001667 0.000006 0.000006 -0.000029 -0.021447 13 C 5.135644 0.377518 0.377517 0.377531 0.345234 14 H 0.377518 0.484078 -0.016372 -0.016380 -0.021432 15 H 0.377517 -0.016372 0.484098 -0.016333 -0.021462 16 H 0.377531 -0.016380 -0.016333 0.484039 -0.021438 17 P 0.345234 -0.021432 -0.021462 -0.021438 13.151303 Mulliken charges: 1 1 C -0.510894 2 H 0.193182 3 H 0.193228 4 H 0.193223 5 C -0.511044 6 H 0.193237 7 H 0.193240 8 H 0.193237 9 C -0.510863 10 H 0.193215 11 H 0.193217 12 H 0.193217 13 C -0.510921 14 H 0.193219 15 H 0.193186 16 H 0.193214 17 P 0.725108 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068739 5 C 0.068671 9 C 0.068785 13 C 0.068697 17 P 0.725108 Electronic spatial extent (au): = 603.1908 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2608 YY= -31.2661 ZZ= -31.2636 XY= -0.0016 XZ= -0.0001 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= -0.0026 ZZ= -0.0001 XY= -0.0016 XZ= -0.0001 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2545 YYY= 0.6640 ZZZ= 0.5337 XYY= 1.1488 XXY= 0.0426 XXZ= -0.9232 XZZ= -0.8951 YZZ= -0.7056 YYZ= 0.3864 XYZ= 1.4136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2065 YYYY= -241.1219 ZZZZ= -242.0619 XXXY= -3.7787 XXXZ= 3.3702 YYYX= 4.0843 YYYZ= 4.8463 ZZZX= -1.9377 ZZZY= -5.7634 XXYY= -76.2819 XXZZ= -75.2813 YYZZ= -78.2938 XXYZ= 0.9424 YYXZ= -1.4394 ZZXY= -0.3335 N-N= 2.626612017428D+02 E-N=-1.693539240717D+03 KE= 4.978535848051D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342852 106.043709 2 O -10.376140 15.881762 3 O -10.376130 15.881785 4 O -10.376123 15.881888 5 O -10.376110 15.881949 6 O -6.808261 15.682466 7 O -4.969805 14.704880 8 O -4.969804 14.704884 9 O -4.969804 14.704879 10 O -0.992700 1.499260 11 O -0.890863 1.374107 12 O -0.890840 1.374124 13 O -0.890828 1.374141 14 O -0.733002 1.627800 15 O -0.633756 1.029602 16 O -0.633739 1.029648 17 O -0.633708 1.029721 18 O -0.602278 0.965658 19 O -0.602249 0.965674 20 O -0.578813 1.048143 21 O -0.578776 1.048139 22 O -0.578733 1.048133 23 O -0.539295 1.381420 24 O -0.539279 1.381492 25 O -0.539221 1.381529 26 V -0.110120 1.504383 27 V -0.110064 1.504408 28 V -0.110051 1.504247 29 V -0.101531 0.893074 30 V -0.051112 2.726135 31 V -0.041287 0.829278 32 V -0.041229 0.829308 33 V -0.038250 0.862909 34 V -0.038237 0.862916 35 V -0.038216 0.862890 36 V 0.006333 1.143395 37 V 0.006368 1.143517 38 V 0.006377 1.143512 39 V 0.025550 1.012180 40 V 0.025572 1.012156 41 V 0.025608 1.012152 42 V 0.197164 1.952215 43 V 0.197218 1.952184 44 V 0.197270 1.952030 45 V 0.247562 1.734979 46 V 0.247578 1.735071 47 V 0.296749 1.650529 48 V 0.435734 1.924808 49 V 0.435770 1.924989 50 V 0.435808 1.925573 51 V 0.467297 1.877954 52 V 0.467403 1.878590 53 V 0.467416 1.878493 54 V 0.473977 1.859353 55 V 0.569680 1.890990 56 V 0.569718 1.891037 57 V 0.576746 1.779304 58 V 0.576855 1.779496 59 V 0.576902 1.779486 60 V 0.685454 2.264807 61 V 0.685470 2.265001 62 V 0.685507 2.265383 63 V 0.697361 2.477613 64 V 0.697403 2.477555 65 V 0.697460 2.477514 66 V 0.711090 2.552070 67 V 0.716085 2.657564 68 V 0.716102 2.658002 69 V 0.716128 2.657658 70 V 0.741065 2.422162 71 V 0.741111 2.422152 72 V 0.816070 2.752395 73 V 0.816123 2.752383 74 V 0.816153 2.752358 75 V 1.095508 2.254465 76 V 1.095623 2.254617 77 V 1.095885 2.254891 78 V 1.228214 2.454500 79 V 1.228244 2.454519 80 V 1.228291 2.454553 81 V 1.238413 2.314845 82 V 1.307177 2.553934 83 V 1.307226 2.554027 84 V 1.505636 2.729146 85 V 1.505727 2.729263 86 V 1.505780 2.729306 87 V 1.750995 3.728028 88 V 1.852292 2.841508 89 V 1.852312 2.841583 90 V 1.852328 2.841521 91 V 1.853293 2.835631 92 V 1.874274 3.113345 93 V 1.874312 3.113439 94 V 1.880032 3.197116 95 V 1.880072 3.197149 96 V 1.880090 3.197284 97 V 1.932709 3.277100 98 V 1.932745 3.277277 99 V 1.932775 3.277231 100 V 1.965231 3.591192 101 V 1.965278 3.591370 102 V 1.965345 3.591477 103 V 2.146765 3.208499 104 V 2.146842 3.208651 105 V 2.146951 3.208889 106 V 2.191001 3.327931 107 V 2.191075 3.327919 108 V 2.191130 3.328169 109 V 2.194092 3.379071 110 V 2.194137 3.379199 111 V 2.419590 3.507062 112 V 2.474917 3.540224 113 V 2.475003 3.540329 114 V 2.475198 3.540573 115 V 2.611379 3.783942 116 V 2.611432 3.784029 117 V 2.653622 3.780535 118 V 2.653704 3.780641 119 V 2.653812 3.780771 120 V 2.673785 3.825218 121 V 2.673893 3.825382 122 V 2.674012 3.825533 123 V 2.958322 5.191726 124 V 3.006522 4.925842 125 V 3.006646 4.925933 126 V 3.006668 4.925906 127 V 3.224595 5.073422 128 V 3.224628 5.073430 129 V 3.224658 5.073370 130 V 3.243336 5.076180 131 V 3.243358 5.076305 132 V 3.251558 5.055378 133 V 3.251628 5.055441 134 V 3.251666 5.055397 135 V 3.349709 10.516144 136 V 4.262486 9.986731 137 V 4.273337 10.004886 138 V 4.273370 10.004966 139 V 4.273481 10.005175 Total kinetic energy from orbitals= 4.978535848051D+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 Optimisation 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 -10.25527 2 C 1 S Val( 2S) 1.20598 -0.52897 3 C 1 S Ryd( 3S) 0.00142 1.00821 4 C 1 S Ryd( 4S) 0.00001 4.10823 5 C 1 px Val( 2p) 1.29256 -0.31265 6 C 1 px Ryd( 3p) 0.00128 0.49394 7 C 1 py Val( 2p) 1.24429 -0.33254 8 C 1 py Ryd( 3p) 0.00209 0.47591 9 C 1 pz Val( 2p) 1.30894 -0.30589 10 C 1 pz Ryd( 3p) 0.00101 0.49998 11 C 1 dxy Ryd( 3d) 0.00093 2.10123 12 C 1 dxz Ryd( 3d) 0.00073 2.28529 13 C 1 dyz Ryd( 3d) 0.00056 2.08306 14 C 1 dx2y2 Ryd( 3d) 0.00029 1.84416 15 C 1 dz2 Ryd( 3d) 0.00049 1.91373 16 H 2 S Val( 1S) 0.70121 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00011 2.23556 19 H 2 py Ryd( 2p) 0.00016 2.27832 20 H 2 pz Ryd( 2p) 0.00022 2.58220 21 H 3 S Val( 1S) 0.70114 -0.07620 22 H 3 S Ryd( 2S) 0.00056 0.49624 23 H 3 px Ryd( 2p) 0.00016 2.40560 24 H 3 py Ryd( 2p) 0.00021 2.39624 25 H 3 pz Ryd( 2p) 0.00012 2.29397 26 H 4 S Val( 1S) 0.70116 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00023 2.52895 29 H 4 py Ryd( 2p) 0.00009 2.15759 30 H 4 pz Ryd( 2p) 0.00016 2.40928 31 C 5 S Cor( 1S) 1.99942 -10.25529 32 C 5 S Val( 2S) 1.20600 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00832 34 C 5 S Ryd( 4S) 0.00001 4.10818 35 C 5 px Val( 2p) 1.27440 -0.32016 36 C 5 px Ryd( 3p) 0.00159 0.48715 37 C 5 py Val( 2p) 1.27750 -0.31889 38 C 5 py Ryd( 3p) 0.00154 0.48831 39 C 5 pz Val( 2p) 1.29403 -0.31209 40 C 5 pz Ryd( 3p) 0.00126 0.49447 41 C 5 dxy Ryd( 3d) 0.00095 2.11740 42 C 5 dxz Ryd( 3d) 0.00085 2.21547 43 C 5 dyz Ryd( 3d) 0.00071 2.08027 44 C 5 dx2y2 Ryd( 3d) 0.00018 1.88842 45 C 5 dz2 Ryd( 3d) 0.00031 1.92573 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00024 2.52835 49 H 6 py Ryd( 2p) 0.00009 2.17550 50 H 6 pz Ryd( 2p) 0.00015 2.39203 51 H 7 S Val( 1S) 0.70114 -0.07619 52 H 7 S Ryd( 2S) 0.00056 0.49624 53 H 7 px Ryd( 2p) 0.00012 2.28255 54 H 7 py Ryd( 2p) 0.00028 2.61987 55 H 7 pz Ryd( 2p) 0.00009 2.19347 56 H 8 S Val( 1S) 0.70112 -0.07622 57 H 8 S Ryd( 2S) 0.00056 0.49624 58 H 8 px Ryd( 2p) 0.00012 2.23201 59 H 8 py Ryd( 2p) 0.00011 2.26904 60 H 8 pz Ryd( 2p) 0.00025 2.59476 61 C 9 S Cor( 1S) 1.99942 -10.25529 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00823 64 C 9 S Ryd( 4S) 0.00001 4.10823 65 C 9 px Val( 2p) 1.25805 -0.32688 66 C 9 px Ryd( 3p) 0.00186 0.48101 67 C 9 py Val( 2p) 1.31114 -0.30502 68 C 9 py Ryd( 3p) 0.00098 0.50086 69 C 9 pz Val( 2p) 1.27665 -0.31924 70 C 9 pz Ryd( 3p) 0.00155 0.48796 71 C 9 dxy Ryd( 3d) 0.00063 2.20464 72 C 9 dxz Ryd( 3d) 0.00114 2.11183 73 C 9 dyz Ryd( 3d) 0.00058 2.13092 74 C 9 dx2y2 Ryd( 3d) 0.00044 1.86334 75 C 9 dz2 Ryd( 3d) 0.00023 1.91662 76 H 10 S Val( 1S) 0.70115 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00016 2.29663 79 H 10 py Ryd( 2p) 0.00023 2.60894 80 H 10 pz Ryd( 2p) 0.00010 2.19026 81 H 11 S Val( 1S) 0.70115 -0.07620 82 H 11 S Ryd( 2S) 0.00056 0.49626 83 H 11 px Ryd( 2p) 0.00021 2.41828 84 H 11 py Ryd( 2p) 0.00016 2.40262 85 H 11 pz Ryd( 2p) 0.00012 2.27511 86 H 12 S Val( 1S) 0.70114 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00010 2.21362 89 H 12 py Ryd( 2p) 0.00011 2.28886 90 H 12 pz Ryd( 2p) 0.00027 2.59318 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52897 93 C 13 S Ryd( 3S) 0.00142 1.00828 94 C 13 S Ryd( 4S) 0.00001 4.10823 95 C 13 px Val( 2p) 1.30271 -0.30848 96 C 13 px Ryd( 3p) 0.00112 0.49779 97 C 13 py Val( 2p) 1.29485 -0.31169 98 C 13 py Ryd( 3p) 0.00125 0.49472 99 C 13 pz Val( 2p) 1.24830 -0.33090 100 C 13 pz Ryd( 3p) 0.00202 0.47741 101 C 13 dxy Ryd( 3d) 0.00071 2.22923 102 C 13 dxz Ryd( 3d) 0.00079 2.20151 103 C 13 dyz Ryd( 3d) 0.00080 2.02492 104 C 13 dx2y2 Ryd( 3d) 0.00034 1.92260 105 C 13 dz2 Ryd( 3d) 0.00037 1.84924 106 H 14 S Val( 1S) 0.70113 -0.07621 107 H 14 S Ryd( 2S) 0.00056 0.49625 108 H 14 px Ryd( 2p) 0.00018 2.42301 109 H 14 py Ryd( 2p) 0.00015 2.38673 110 H 14 pz Ryd( 2p) 0.00016 2.28613 111 H 15 S Val( 1S) 0.70120 -0.07621 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00013 2.30342 114 H 15 py Ryd( 2p) 0.00026 2.62037 115 H 15 pz Ryd( 2p) 0.00009 2.17229 116 H 16 S Val( 1S) 0.70115 -0.07621 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00020 2.51486 119 H 16 py Ryd( 2p) 0.00008 2.17907 120 H 16 pz Ryd( 2p) 0.00021 2.40192 121 P 17 S Cor( 1S) 2.00000 -76.49182 122 P 17 S Cor( 2S) 1.99865 -7.46641 123 P 17 S Val( 3S) 1.03709 -0.56895 124 P 17 S Ryd( 4S) 0.00204 0.50117 125 P 17 S Ryd( 5S) 0.00000 3.25245 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75044 -0.24744 128 P 17 px Ryd( 4p) 0.00056 0.22896 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75046 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22895 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75052 -0.24752 134 P 17 pz Ryd( 4p) 0.00056 0.22883 135 P 17 dxy Ryd( 3d) 0.01025 0.84262 136 P 17 dxz Ryd( 3d) 0.01082 0.86138 137 P 17 dyz Ryd( 3d) 0.00908 0.80353 138 P 17 dx2y2 Ryd( 3d) 0.00625 0.70982 139 P 17 dz2 Ryd( 3d) 0.00655 0.71987 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 -1.06002 1.99942 5.05178 0.00883 7.06002 H 2 0.29774 0.00000 0.70121 0.00105 0.70226 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29780 0.00000 0.70116 0.00104 0.70220 C 5 -1.06017 1.99942 5.05192 0.00882 7.06017 H 6 0.29782 0.00000 0.70113 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06007 1.99942 5.05182 0.00882 7.06007 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 0.29781 0.00000 0.70114 0.00104 0.70219 C 13 -1.06009 1.99942 5.05185 0.00883 7.06009 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29775 0.00000 0.70120 0.00105 0.70225 H 16 0.29780 0.00000 0.70115 0.00104 0.70220 P 17 1.66669 9.99814 3.28851 0.04666 13.33331 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72325 0.27675 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 31.72745 ( 99.148% of 32) ================== ============================ Total Lewis 49.72325 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22646 ( 0.453% of 50) Rydberg non-Lewis 0.05029 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27675 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3240 0.0101 0.3987 0.0177 -0.6974 0.0083 0.0047 -0.0095 -0.0100 -0.0009 0.0148 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0094 -0.0123 0.0157 2. (1.98387) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5498 0.0124 0.5320 0.0173 0.4060 0.0053 -0.0124 -0.0119 0.0084 0.0058 -0.0053 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0115 -0.0155 -0.0106 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.6461 0.0092 -0.2106 0.0193 0.5370 0.0050 -0.0095 0.0156 -0.0086 0.0048 0.0000 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0170 0.0022 -0.0138 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4177 -0.0077 0.7158 -0.0131 0.2444 -0.0045 -0.0201 -0.0069 -0.0118 0.0114 0.0110 ( 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 -0.4160 0.0006 0.0000 -0.7134 0.0010 0.0000 -0.2437 0.0004 -0.0640 -0.0219 -0.0375 0.0362 0.0351 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6470 0.0126 -0.2120 -0.0133 0.5355 -0.0121 -0.0044 0.0173 -0.0029 0.0077 0.0067 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0176 0.0071 -0.0112 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 0.4988 -0.0070 0.0005 -0.4173 0.0155 -0.7183 -0.0119 -0.2454 -0.0100 0.0164 0.0039 0.0065 -0.0030 -0.0097 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0078 0.0192 0.0074 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.79%) 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 0.3233 0.0135 0.3976 -0.0149 -0.6983 -0.0087 0.0048 -0.0083 -0.0160 -0.0054 0.0072 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0099 -0.0074 0.0182 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 0.5494 -0.0101 -0.5293 0.0097 -0.4056 0.0074 0.0196 0.0150 -0.0145 -0.0007 0.0049 ( 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 -0.5474 0.0008 0.0000 0.5275 -0.0008 0.0000 0.4044 -0.0006 0.0623 0.0477 -0.0460 -0.0023 0.0156 9. (1.98385) 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 -0.4190 -0.0158 -0.7171 0.0075 -0.2459 -0.0134 0.0117 0.0037 0.0055 -0.0125 -0.0096 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0125 0.0163 0.0079 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5514 -0.0154 0.5304 0.0041 0.4062 -0.0151 -0.0120 -0.0105 0.0131 -0.0008 0.0015 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0157 -0.0135 -0.0076 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 0.4988 -0.0070 0.0005 0.3214 -0.0178 0.3991 0.0044 -0.6983 -0.0121 0.0082 -0.0131 -0.0121 0.0026 0.0062 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0103 0.0187 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.6450 -0.0118 -0.2111 0.0039 0.5348 -0.0098 -0.0092 0.0232 -0.0076 0.0125 0.0022 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6426 0.0009 0.0000 0.2104 -0.0003 0.0000 -0.5331 0.0008 -0.0291 0.0739 -0.0242 0.0397 0.0069 13. (1.98386) 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 -0.5508 -0.0069 0.5298 -0.0119 0.4078 0.0171 -0.0157 -0.0082 0.0080 -0.0035 -0.0063 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0144 -0.0111 -0.0124 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 -0.0071 0.0005 -0.4188 -0.0073 -0.7177 -0.0085 -0.2443 0.0189 0.0130 0.0065 0.0121 -0.0079 -0.0033 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0113 0.0187 0.0031 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.6457 -0.0102 -0.2124 -0.0098 0.5369 0.0168 -0.0048 0.0147 -0.0041 0.0130 -0.0022 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0142 0.0066 -0.0155 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.3219 -0.0059 0.3979 -0.0073 -0.6961 0.0128 0.0086 -0.0151 -0.0187 -0.0018 0.0138 ( 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 -0.3208 0.0005 0.0000 -0.3964 0.0006 0.0000 0.6939 -0.0010 0.0274 -0.0480 -0.0593 -0.0058 0.0437 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 -0.0001 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 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0089 0.2889 0.0153 0.4989 0.0052 0.1679 0.1154 0.0400 0.0677 -0.0647 -0.0630 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0016 0.0001 0.0061 0.8253 -0.0036 -0.4853 0.0001 0.0153 -0.1213 -0.1579 0.0985 -0.1815 -0.0280 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 -0.0001 0.0016 0.0001 -0.0011 -0.1493 -0.0016 -0.2250 0.0068 0.9186 0.1236 -0.1526 -0.2019 -0.0546 -0.0299 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.61%)d 0.85( 19.97%) 0.0000 0.0306 0.4806 0.0478 0.0138 -0.3634 0.0235 -0.6229 0.0080 -0.2127 0.3100 0.1058 0.1814 -0.1753 -0.1696 30. (0.00003) RY*( 5) C 1 s( 28.35%)p 0.21( 5.98%)d 2.32( 65.67%) 31. (0.00000) RY*( 6) C 1 s( 83.14%)p 0.02( 1.27%)d 0.19( 15.59%) 32. (0.00001) RY*( 7) C 1 s( 1.06%)p 4.75( 5.03%)d88.76( 93.91%) 33. (0.00001) RY*( 8) C 1 s( 0.22%)p32.15( 6.97%)d99.99( 92.81%) 34. (0.00001) RY*( 9) C 1 s( 2.79%)p 1.47( 4.11%)d33.38( 93.10%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0896 -0.1639 -0.1129 37. (0.00007) RY*( 2) H 2 s( 4.59%)p20.80( 95.41%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1488 -0.1546 -0.0375 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.90( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0676 -0.2053 -0.0283 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.86( 95.42%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0117 0.3793 -0.0113 -0.3690 -0.0087 -0.2838 -0.1127 -0.0858 0.0823 0.0049 -0.0283 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0021 0.0002 0.0050 0.6712 0.0050 0.6828 0.0001 0.0145 0.0609 0.0818 0.1547 -0.2089 -0.0707 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0017 0.0001 0.0023 0.3125 -0.0024 -0.3252 0.0062 0.8447 0.1377 -0.1895 0.0450 -0.0526 0.1528 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0181 -0.4780 -0.0174 0.4605 -0.0133 0.3530 -0.3017 -0.2312 0.2228 0.0112 -0.0757 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00002) RY*( 6) C 5 s( 7.81%)p 0.75( 5.85%)d11.05( 86.33%) 54. (0.00001) RY*( 7) C 5 s( 4.09%)p 1.55( 6.35%)d21.90( 89.56%) 55. (0.00001) RY*( 8) C 5 s( 3.40%)p 1.31( 4.44%)d27.11( 92.16%) 56. (0.00001) RY*( 9) C 5 s( 0.01%)p 1.00( 4.48%)d21.32( 95.51%) 57. (0.00001) RY*(10) C 5 s( 0.36%)p 8.01( 2.88%)d99.99( 96.76%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1023 0.1268 0.1444 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.92( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1748 0.0922 0.0912 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.1243 0.1679 0.0605 67. (0.00007) RY*( 2) H 8 s( 4.55%)p20.97( 95.45%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0137 -0.4445 0.0045 0.1478 -0.0114 -0.3757 -0.0529 0.1331 -0.0426 0.0722 0.0112 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0015 0.0001 -0.0020 -0.2675 -0.0068 -0.9185 -0.0003 -0.0419 -0.2022 -0.1149 -0.1579 -0.0388 0.0507 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0044 0.0003 -0.0044 -0.5812 0.0010 0.1351 0.0055 0.7489 0.1368 0.0416 -0.1199 -0.0829 0.2035 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0477 -0.0212 0.5613 0.0069 -0.1837 -0.0176 0.4653 -0.1411 0.3577 -0.1171 0.1925 0.0335 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 75. (0.00001) RY*( 6) C 9 s( 1.88%)p 3.64( 6.83%)d48.62( 91.29%) 76. (0.00000) RY*( 7) C 9 s( 84.36%)p 0.02( 1.53%)d 0.17( 14.11%) 77. (0.00001) RY*( 8) C 9 s( 0.87%)p 5.12( 4.44%)d99.99( 94.69%) 78. (0.00000) RY*( 9) C 9 s( 0.03%)p37.93( 0.97%)d99.99( 99.00%) 79. (0.00001) RY*(10) C 9 s( 0.07%)p61.84( 4.26%)d99.99( 95.67%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1434 -0.1052 0.1260 81. (0.00006) RY*( 2) H 10 s( 1.84%)p53.32( 98.16%) 82. (0.00006) RY*( 3) H 10 s( 2.73%)p35.58( 97.27%) 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 0.1345 -0.0201 0.1703 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 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 0.1939 -0.0290 0.0951 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( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0068 -0.2228 -0.0085 -0.2765 0.0148 0.4842 0.0496 -0.0866 -0.1067 -0.0105 0.0787 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0033 -0.4506 0.0060 0.8062 0.0019 0.2528 0.1159 0.1874 -0.1368 -0.1065 -0.0668 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0008 0.0001 -0.0057 -0.7662 -0.0020 -0.2690 -0.0038 -0.5074 -0.1661 0.1395 -0.0679 0.0448 0.1715 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0478 -0.0106 0.2802 -0.0131 0.3463 0.0229 -0.6057 0.1329 -0.2322 -0.2872 -0.0284 0.2118 96. (0.00002) RY*( 5) C 13 s( 5.83%)p 1.26( 7.36%)d14.90( 86.82%) 97. (0.00002) RY*( 6) C 13 s( 16.22%)p 0.41( 6.73%)d 4.75( 77.06%) 98. (0.00002) RY*( 7) C 13 s( 6.31%)p 1.16( 7.34%)d13.68( 86.35%) 99. (0.00000) RY*( 8) C 13 s( 2.43%)p 0.27( 0.66%)d39.80( 96.91%) 100. (0.00000) RY*( 9) C 13 s( 0.08%)p 8.11( 0.64%)d99.99( 99.28%) 101. (0.00000) RY*(10) C 13 s( 84.69%)p 0.02( 1.29%)d 0.17( 14.02%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0484 0.1421 -0.1576 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.93( 95.44%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0572 0.0574 -0.2026 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.83( 95.42%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1298 0.0920 -0.1489 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( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0273 0.0314 0.0000 -0.0410 -0.0473 0.0000 -0.0938 -0.1078 0.8368 -0.0063 -0.4164 -0.2577 0.1838 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.34( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0538 -0.0618 0.0000 0.0768 0.0883 0.0000 -0.0493 -0.0568 -0.0768 -0.9493 0.0520 -0.2180 0.1291 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0871 -0.1002 0.0000 -0.0604 -0.0695 0.0000 0.0011 0.0010 0.3385 0.0284 0.6911 -0.3702 -0.4938 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 0.0001 0.0000 0.0000 -0.0001 -0.3951 0.2147 -0.2650 -0.8529 0.0099 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0333 0.1667 0.5085 -0.1218 0.8353 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 0.0003 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0003 0.0002 -0.0007 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 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0007 0.0000 -0.0116 0.9925 0.0863 -0.0550 -0.0428 -0.0403 0.0279 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 0.0003 0.0000 0.0000 0.0116 -0.9925 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 -0.0029 0.0561 -0.0863 0.0429 0.0477 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 0.0006 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0007 0.0705 0.0863 0.0240 -0.0187 -0.0375 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3240 -0.0101 -0.3987 -0.0177 0.6974 -0.0083 -0.0047 0.0095 0.0100 0.0009 -0.0148 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0094 0.0123 -0.0157 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5498 -0.0124 -0.5320 -0.0173 -0.4060 -0.0053 0.0124 0.0119 -0.0084 -0.0058 0.0053 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0115 0.0155 0.0106 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.6461 -0.0092 0.2106 -0.0193 -0.5370 -0.0050 0.0095 -0.0156 0.0086 -0.0048 0.0000 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0170 -0.0022 0.0138 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4177 0.0077 -0.7158 0.0131 -0.2444 0.0045 0.0201 0.0069 0.0118 -0.0114 -0.0110 ( 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 0.4160 -0.0006 0.0000 0.7134 -0.0010 0.0000 0.2437 -0.0004 0.0640 0.0219 0.0375 -0.0362 -0.0351 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6470 -0.0126 0.2120 0.0133 -0.5355 0.0121 0.0044 -0.0173 0.0029 -0.0077 -0.0067 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0176 -0.0071 0.0112 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4173 -0.0155 0.7183 0.0119 0.2454 0.0100 -0.0164 -0.0039 -0.0065 0.0030 0.0097 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0078 -0.0192 -0.0074 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 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 -0.3233 -0.0135 -0.3976 0.0149 0.6983 0.0087 -0.0048 0.0083 0.0160 0.0054 -0.0072 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0099 0.0074 -0.0182 131. (0.04344) 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 -0.5494 0.0101 0.5293 -0.0097 0.4056 -0.0074 -0.0196 -0.0150 0.0145 0.0007 -0.0049 ( 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 0.5474 -0.0008 0.0000 -0.5275 0.0008 0.0000 -0.4044 0.0006 -0.0623 -0.0477 0.0460 0.0023 -0.0156 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 0.4190 0.0158 0.7171 -0.0075 0.2459 0.0134 -0.0117 -0.0037 -0.0055 0.0125 0.0096 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0125 -0.0163 -0.0079 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5514 0.0154 -0.5304 -0.0041 -0.4062 0.0151 0.0120 0.0105 -0.0131 0.0008 -0.0015 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0157 0.0135 0.0076 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.3214 0.0178 -0.3991 -0.0044 0.6983 0.0121 -0.0082 0.0131 0.0121 -0.0026 -0.0062 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0103 -0.0187 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.6450 0.0118 0.2111 -0.0039 -0.5348 0.0098 0.0092 -0.0232 0.0076 -0.0125 -0.0022 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.6426 -0.0009 0.0000 -0.2104 0.0003 0.0000 0.5331 -0.0008 0.0291 -0.0739 0.0242 -0.0397 -0.0069 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 0.5508 0.0069 -0.5298 0.0119 -0.4078 -0.0171 0.0157 0.0082 -0.0080 0.0035 0.0063 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0144 0.0111 0.0124 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4188 0.0073 0.7177 0.0085 0.2443 -0.0189 -0.0130 -0.0065 -0.0121 0.0079 0.0033 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0113 -0.0187 -0.0031 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.6457 0.0102 0.2124 0.0098 -0.5369 -0.0168 0.0048 -0.0147 0.0041 -0.0130 0.0022 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0142 -0.0066 0.0155 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.3219 0.0059 -0.3979 0.0073 0.6961 -0.0128 -0.0086 0.0151 0.0187 0.0018 -0.0138 ( 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 0.3208 -0.0005 0.0000 0.3964 -0.0006 0.0000 -0.6939 0.0010 -0.0274 0.0480 0.0593 0.0058 -0.0437 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 2 143.3 51.0 142.2 51.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 62.0 135.5 61.8 134.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 51.6 342.4 51.6 343.7 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 52.2 341.7 53.1 341.1 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 106.6 240.2 107.0 241.2 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 143.9 50.3 144.2 48.7 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 106.7 239.4 107.3 238.5 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 62.4 136.3 63.3 136.7 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 144.0 51.7 144.6 53.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 61.6 136.4 60.8 137.1 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 106.0 239.7 105.0 239.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 51.4 341.5 50.6 340.7 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 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 /135. BD*( 1) C 9 - 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 /139. BD*( 1) C 13 - P 17 2.88 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 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. 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 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.83 10.49 0.083 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 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 /121. RY*( 8) P 17 0.67 10.49 0.075 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 /120. RY*( 7) P 17 0.79 10.49 0.081 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 0.71 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 1.98384 -0.69149 139(v) 2. BD ( 1) C 1 - H 3 1.98387 -0.69149 131(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69150 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78600 139(g),135(g),131(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69146 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78606 135(g),127(g),139(g),125(v) 136(v),133(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69151 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69150 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78607 131(g),127(g),139(g),138(v) 128(v),126(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 131(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69148 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78602 127(g),131(g),135(g),130(v) 134(v),124(v) 17. CR ( 1) C 1 1.99942 -10.25526 122(v),40(v),44(v),36(v) 18. CR ( 1) C 5 1.99942 -10.25527 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25528 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 120(v),102(v),110(v),106(v) 21. CR ( 1) P 17 2.00000 -76.49181 22. CR ( 2) P 17 1.99865 -7.46616 135(g),127(g),131(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96555 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65371 29. RY*( 4) C 1 0.00016 0.83832 30. RY*( 5) C 1 0.00003 2.13120 31. RY*( 6) C 1 0.00000 3.60398 32. RY*( 7) C 1 0.00001 2.16793 33. RY*( 8) C 1 0.00001 1.98991 34. RY*( 9) C 1 0.00001 1.81281 35. RY*( 10) C 1 0.00000 1.98638 36. RY*( 1) H 2 0.00059 0.56885 37. RY*( 2) H 2 0.00007 2.06266 38. RY*( 3) H 2 0.00005 2.14043 39. RY*( 4) H 2 0.00000 2.81573 40. RY*( 1) H 3 0.00059 0.56849 41. RY*( 2) H 3 0.00007 2.06277 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81561 44. RY*( 1) H 4 0.00059 0.56865 45. RY*( 2) H 4 0.00007 2.06272 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81562 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65358 50. RY*( 3) C 5 0.00094 0.65353 51. RY*( 4) C 5 0.00016 0.83863 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00002 1.92583 54. RY*( 7) C 5 0.00001 2.04290 55. RY*( 8) C 5 0.00001 1.97371 56. RY*( 9) C 5 0.00001 1.82037 57. RY*( 10) C 5 0.00001 1.87410 58. RY*( 1) H 6 0.00059 0.56844 59. RY*( 2) H 6 0.00007 2.06290 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56837 63. RY*( 2) H 7 0.00007 2.06294 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81570 66. RY*( 1) H 8 0.00059 0.56829 67. RY*( 2) H 8 0.00007 2.06295 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81565 70. RY*( 1) C 9 0.00114 0.96557 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65367 73. RY*( 4) C 9 0.00016 0.83838 74. RY*( 5) C 9 0.00003 2.13132 75. RY*( 6) C 9 0.00001 2.09969 76. RY*( 7) C 9 0.00000 3.63308 77. RY*( 8) C 9 0.00001 2.07546 78. RY*( 9) C 9 0.00000 1.90301 79. RY*( 10) C 9 0.00001 1.84952 80. RY*( 1) H 10 0.00059 0.56863 81. RY*( 2) H 10 0.00006 2.10908 82. RY*( 3) H 10 0.00006 2.09401 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 2.06277 86. RY*( 3) H 11 0.00005 2.14045 87. RY*( 4) H 11 0.00000 2.81575 88. RY*( 1) H 12 0.00059 0.56860 89. RY*( 2) H 12 0.00007 2.06272 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81553 92. RY*( 1) C 13 0.00114 0.96559 93. RY*( 2) C 13 0.00094 0.65361 94. RY*( 3) C 13 0.00094 0.65371 95. RY*( 4) C 13 0.00016 0.83836 96. RY*( 5) C 13 0.00002 1.93000 97. RY*( 6) C 13 0.00002 2.02286 98. RY*( 7) C 13 0.00002 1.93384 99. RY*( 8) C 13 0.00000 2.10317 100. RY*( 9) C 13 0.00000 2.05905 101. RY*( 10) C 13 0.00000 3.64347 102. RY*( 1) H 14 0.00059 0.56839 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14047 105. RY*( 4) H 14 0.00000 2.81564 106. RY*( 1) H 15 0.00059 0.56875 107. RY*( 2) H 15 0.00007 2.06274 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81576 110. RY*( 1) H 16 0.00059 0.56860 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81564 114. RY*( 1) P 17 0.00546 0.85499 115. RY*( 2) P 17 0.00546 0.85491 116. RY*( 3) P 17 0.00546 0.85487 117. RY*( 4) P 17 0.00448 0.65126 118. RY*( 5) P 17 0.00448 0.65125 119. RY*( 6) P 17 0.00204 0.50090 120. RY*( 7) P 17 0.00048 0.22983 121. RY*( 8) P 17 0.00048 0.22995 122. RY*( 9) P 17 0.00048 0.22996 123. RY*( 10) P 17 0.00000 3.25245 124. BD*( 1) C 1 - H 2 0.00439 0.27769 125. BD*( 1) C 1 - H 3 0.00439 0.27767 126. BD*( 1) C 1 - H 4 0.00439 0.27765 127. BD*( 1) C 1 - P 17 0.04345 0.03212 128. BD*( 1) C 5 - H 6 0.00439 0.27763 129. BD*( 1) C 5 - H 7 0.00439 0.27768 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04344 0.03213 132. BD*( 1) C 9 - H 10 0.00439 0.27764 133. BD*( 1) C 9 - H 11 0.00439 0.27770 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03214 136. BD*( 1) C 13 - H 14 0.00439 0.27763 137. BD*( 1) C 13 - H 15 0.00439 0.27771 138. BD*( 1) C 13 - H 16 0.00439 0.27765 139. BD*( 1) C 13 - P 17 0.04345 0.03216 ------------------------------- Total Lewis 49.72325 ( 99.4465%) Valence non-Lewis 0.22646 ( 0.4529%) Rydberg non-Lewis 0.05029 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\06-Ma r-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\P(CH3)4 Optimisation\\1,1\C,0,0.878434,-1.505505,-0.511718\H,0,1.29017,-2.012 061,0.365217\H,0,0.190053,-2.18305,-1.023902\H,0,1.695467,-1.247423,-1 .190759\C,0,1.154627,1.114626,0.85107\H,0,1.974044,1.385411,0.179878\H ,0,0.633754,2.024041,1.162339\H,0,1.567031,0.620509,1.734859\C,0,-1.35 5623,-0.442556,1.125447\H,0,-1.889317,0.458869,1.438233\H,0,-2.055376, -1.113391,0.619995\H,0,-0.956258,-0.945491,2.010267\C,0,-0.677387,0.83 3479,-1.464965\H,0,-1.373575,0.168911,-1.983589\H,0,-1.208078,1.740864 ,-1.16471\H,0,0.132542,1.10339,-2.147916\P,0,-0.000051,-0.000056,0.000 072\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.8270521\RMSD=4.855e-09 \Dipole=-0.000103,-0.0000929,0.0002395\Quadrupole=0.0019806,-0.0019275 ,-0.0000531,0.0012077,0.0000871,0.0012587\PG=C01 [X(C4H12P1)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 14:32:01 2014.