Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80126/Gau-31673.inp" -scrdir="/home/scan-user-1/run/80126/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31677. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415560.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [P(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -5.14347 -2.92515 0. H -5.50012 -1.91634 0.00002 H -5.50014 -3.42953 -0.87366 H -5.50014 -3.42957 0.87364 C -3.18346 -2.23221 -1.20025 H -3.54171 -1.22397 -1.20123 H -2.11346 -2.23053 -1.19927 H -3.53854 -2.73774 -2.0739 C -3.18346 -2.23221 1.20025 H -3.54033 -2.73647 2.0739 H -2.11346 -2.23244 1.20037 H -3.53992 -1.22333 1.20013 C -3.18349 -4.31111 0. H -2.11349 -4.31112 -0.00019 H -3.54 -4.81545 0.87375 H -3.54031 -4.81556 -0.87356 P -3.67347 -2.92517 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143469 -2.925152 0.000000 2 1 0 -5.500123 -1.916342 0.000020 3 1 0 -5.500142 -3.429534 -0.873661 4 1 0 -5.500142 -3.429567 0.873642 5 6 0 -3.183461 -2.232212 -1.200250 6 1 0 -3.541712 -1.223968 -1.201229 7 1 0 -2.113463 -2.230531 -1.199272 8 1 0 -3.538535 -2.737739 -2.073900 9 6 0 -3.183461 -2.232212 1.200250 10 1 0 -3.540332 -2.736470 2.073901 11 1 0 -2.113461 -2.232435 1.200371 12 1 0 -3.539917 -1.223332 1.200129 13 6 0 -3.183486 -4.311105 0.000000 14 1 0 -2.113486 -4.311118 -0.000191 15 1 0 -3.540003 -4.815448 0.873747 16 1 0 -3.540315 -4.815559 -0.873556 17 15 0 -3.673469 -2.925170 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628183 2.628165 3.331921 0.000000 6 H 2.627281 2.399532 2.967704 3.606273 1.070000 7 H 3.331920 3.606451 3.607385 4.147802 1.070000 8 H 2.629068 2.970465 2.401469 3.607566 1.070000 9 C 2.400500 2.628165 3.331921 2.628183 2.400500 10 H 2.628063 2.968902 3.606843 2.400388 3.331922 11 H 3.331921 3.606971 4.147802 3.606867 2.628285 12 H 2.628285 2.400612 3.606996 2.969268 2.628064 13 C 2.400500 3.331921 2.628183 2.628166 2.400500 14 H 3.331921 4.147802 3.606879 3.606959 2.628087 15 H 2.628261 3.606978 2.969232 2.400586 3.331921 16 H 2.628087 3.606861 2.400414 2.968939 2.628261 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.629068 2.627281 3.331921 0.000000 10 H 3.607512 3.606327 4.147802 1.070000 0.000000 11 H 2.970621 2.399644 3.606525 1.070000 1.747303 12 H 2.401359 2.967549 3.607312 1.070000 1.747303 13 C 3.331920 2.629067 2.627281 2.400500 2.628285 14 H 3.607328 2.401383 2.967585 2.628261 2.969388 15 H 4.147802 3.607524 3.606315 2.628087 2.400525 16 H 3.606508 2.970584 2.399618 3.331921 3.606953 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628063 3.331921 0.000000 14 H 2.400473 3.606924 1.070000 0.000000 15 H 2.968782 3.606914 1.070000 1.747303 0.000000 16 H 3.606884 4.147803 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8474549 4.8474544 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 311.5993988055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 6.54D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467804548 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.23741 -10.34297 -10.34297 -10.34296 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91051 -4.91051 -4.91051 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94588 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69725 -0.64886 -0.64886 -0.58633 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08331 -0.08330 -0.05339 Alpha virt. eigenvalues -- -0.05338 -0.02310 -0.02309 -0.02309 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06936 0.06937 0.06937 Alpha virt. eigenvalues -- 0.16273 0.21287 0.21287 0.21288 0.28375 Alpha virt. eigenvalues -- 0.28375 0.38779 0.41748 0.41748 0.41749 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52784 0.52785 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62587 0.62587 0.67542 Alpha virt. eigenvalues -- 0.67543 0.67543 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79328 0.79328 0.81401 Alpha virt. eigenvalues -- 0.81402 1.16013 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28135 1.29808 1.29809 Alpha virt. eigenvalues -- 1.29810 1.45211 1.45211 1.70058 1.70059 Alpha virt. eigenvalues -- 1.70059 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88912 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93664 1.95605 1.95605 2.04697 2.19917 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38172 2.39856 2.39856 Alpha virt. eigenvalues -- 2.50880 2.50881 2.50881 2.56143 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70423 2.70424 2.78868 Alpha virt. eigenvalues -- 2.78868 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26749 Alpha virt. eigenvalues -- 3.26750 3.26750 3.40194 3.40194 3.50221 Alpha virt. eigenvalues -- 4.41909 4.41910 4.41910 4.46007 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.23741 -10.34297 -10.34297 -10.34296 -10.34296 1 1 C 1S 0.00001 -0.10547 -0.00141 0.63532 0.75538 2 2S -0.00005 -0.00574 -0.00008 0.03437 0.04062 3 2PX -0.00018 -0.00013 0.00000 0.00074 0.00082 4 2PY 0.00000 0.00005 0.00000 0.00002 -0.00001 5 2PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 6 3S 0.00124 0.00130 0.00002 -0.01161 -0.01808 7 3PX 0.00043 -0.00032 0.00000 -0.00106 -0.00463 8 3PY 0.00000 -0.00079 0.00000 -0.00027 0.00011 9 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 10 4XX -0.00023 0.00097 0.00001 -0.00595 -0.00719 11 4YY 0.00002 0.00112 0.00001 -0.00617 -0.00734 12 4ZZ 0.00002 0.00096 0.00001 -0.00623 -0.00732 13 4XY 0.00000 -0.00012 0.00000 -0.00004 0.00002 14 4XZ 0.00000 0.00000 0.00013 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000 16 2 H 1S -0.00001 0.00000 0.00000 0.00007 0.00003 17 2S -0.00015 0.00064 0.00000 0.00198 -0.00022 18 3PX 0.00008 0.00006 0.00000 0.00007 -0.00008 19 3PY -0.00002 0.00001 0.00000 0.00015 0.00017 20 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 21 3 H 1S -0.00001 -0.00003 0.00002 0.00006 0.00003 22 2S -0.00015 -0.00114 0.00109 0.00138 0.00004 23 3PX 0.00008 -0.00007 0.00008 0.00003 -0.00006 24 3PY 0.00001 0.00008 0.00002 -0.00005 -0.00010 25 3PZ 0.00001 0.00000 -0.00005 -0.00013 -0.00015 26 4 H 1S -0.00001 -0.00003 -0.00002 0.00006 0.00003 27 2S -0.00015 -0.00113 -0.00110 0.00137 0.00004 28 3PX 0.00008 -0.00007 -0.00008 0.00003 -0.00006 29 3PY 0.00001 0.00008 -0.00002 -0.00005 -0.00010 30 3PZ -0.00001 0.00000 -0.00005 0.00013 0.00015 31 5 C 1S 0.00001 -0.19059 -0.70030 -0.53178 0.41931 32 2S -0.00005 -0.01034 -0.03782 -0.02867 0.02247 33 2PX 0.00006 0.00005 0.00025 0.00024 -0.00013 34 2PY 0.00009 0.00015 0.00035 0.00029 -0.00021 35 2PZ -0.00015 -0.00017 -0.00067 -0.00046 0.00036 36 3S 0.00124 0.00298 0.01385 0.01148 -0.01143 37 3PX -0.00014 0.00034 -0.00044 -0.00139 0.00095 38 3PY -0.00020 -0.00061 -0.00062 -0.00116 0.00186 39 3PZ 0.00035 -0.00030 0.00191 0.00155 -0.00303 40 4XX -0.00001 0.00180 0.00676 0.00528 -0.00400 41 4YY -0.00004 0.00197 0.00674 0.00511 -0.00409 42 4ZZ -0.00014 0.00174 0.00675 0.00499 -0.00405 43 4XY -0.00004 -0.00007 -0.00003 -0.00001 0.00002 44 4XZ 0.00008 0.00003 0.00010 -0.00001 -0.00003 45 4YZ 0.00011 -0.00002 0.00015 0.00003 -0.00001 46 6 H 1S -0.00001 -0.00001 -0.00007 -0.00004 0.00000 47 2S -0.00015 0.00044 -0.00163 -0.00073 -0.00100 48 3PX -0.00002 -0.00001 0.00006 0.00012 0.00001 49 3PY -0.00005 -0.00003 -0.00013 -0.00008 0.00013 50 3PZ 0.00006 0.00004 -0.00011 0.00000 -0.00004 51 7 H 1S -0.00001 -0.00003 -0.00007 -0.00002 0.00001 52 2S -0.00015 -0.00120 -0.00163 0.00048 -0.00022 53 3PX -0.00004 -0.00003 -0.00014 -0.00012 0.00012 54 3PY -0.00004 0.00010 0.00001 0.00000 -0.00001 55 3PZ 0.00006 -0.00003 -0.00011 0.00005 -0.00001 56 8 H 1S -0.00001 -0.00003 -0.00005 -0.00005 0.00000 57 2S -0.00015 -0.00133 -0.00053 -0.00133 -0.00074 58 3PX -0.00002 0.00000 0.00005 0.00012 0.00001 59 3PY -0.00003 0.00011 0.00008 0.00009 -0.00005 60 3PZ 0.00008 -0.00003 0.00011 0.00004 -0.00012 61 9 C 1S 0.00001 -0.19121 0.70353 -0.52787 0.41856 62 2S -0.00005 -0.01037 0.03800 -0.02845 0.02243 63 2PX 0.00006 0.00006 -0.00025 0.00024 -0.00013 64 2PY 0.00009 0.00015 -0.00036 0.00028 -0.00021 65 2PZ 0.00015 0.00017 -0.00067 0.00046 -0.00035 66 3S 0.00124 0.00300 -0.01392 0.01141 -0.01142 67 3PX -0.00014 0.00034 0.00044 -0.00139 0.00095 68 3PY -0.00020 -0.00061 0.00063 -0.00116 0.00186 69 3PZ -0.00035 0.00030 0.00192 -0.00154 0.00303 70 4XX -0.00001 0.00180 -0.00679 0.00524 -0.00399 71 4YY -0.00004 0.00198 -0.00677 0.00507 -0.00408 72 4ZZ -0.00014 0.00174 -0.00678 0.00495 -0.00404 73 4XY -0.00004 -0.00007 0.00003 -0.00001 0.00002 74 4XZ -0.00008 -0.00003 0.00010 0.00001 0.00003 75 4YZ -0.00011 0.00002 0.00015 -0.00003 0.00001 76 10 H 1S -0.00001 -0.00003 0.00005 -0.00005 0.00000 77 2S -0.00015 -0.00133 0.00054 -0.00133 -0.00074 78 3PX -0.00002 0.00000 -0.00005 0.00012 0.00000 79 3PY -0.00003 0.00011 -0.00008 0.00009 -0.00005 80 3PZ -0.00008 0.00003 0.00011 -0.00004 0.00012 81 11 H 1S -0.00001 -0.00003 0.00007 -0.00002 0.00001 82 2S -0.00015 -0.00120 0.00163 0.00049 -0.00022 83 3PX -0.00004 -0.00003 0.00014 -0.00012 0.00012 84 3PY -0.00004 0.00010 -0.00001 0.00000 -0.00001 85 3PZ -0.00006 0.00003 -0.00011 -0.00005 0.00001 86 12 H 1S -0.00001 -0.00001 0.00007 -0.00004 0.00000 87 2S -0.00015 0.00044 0.00163 -0.00072 -0.00100 88 3PX -0.00002 -0.00001 -0.00006 0.00012 0.00001 89 3PY -0.00005 -0.00003 0.00013 -0.00008 0.00013 90 3PZ -0.00006 -0.00004 -0.00011 0.00000 0.00004 91 13 C 1S 0.00001 0.94940 0.00095 -0.14248 0.25237 92 2S -0.00005 0.05123 0.00005 -0.00764 0.01345 93 2PX 0.00006 -0.00035 0.00000 0.00010 -0.00007 94 2PY -0.00017 0.00101 0.00000 -0.00012 0.00023 95 2PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 96 3S 0.00124 -0.01957 -0.00002 0.00378 -0.00813 97 3PX -0.00014 0.00105 0.00000 -0.00114 0.00084 98 3PY 0.00041 -0.00316 -0.00001 0.00083 -0.00308 99 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 100 4XX -0.00001 -0.00920 -0.00001 0.00152 -0.00239 101 4YY -0.00020 -0.00899 -0.00001 0.00131 -0.00247 102 4ZZ 0.00002 -0.00925 -0.00001 0.00130 -0.00245 103 4XY 0.00009 -0.00011 0.00000 -0.00006 -0.00001 104 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00016 0.00000 0.00000 106 14 H 1S -0.00001 0.00008 0.00000 0.00002 -0.00001 107 2S -0.00015 0.00145 0.00000 0.00139 -0.00061 108 3PX -0.00004 0.00020 0.00000 -0.00004 0.00009 109 3PY 0.00007 0.00008 0.00000 0.00010 -0.00002 110 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 111 15 H 1S -0.00001 0.00007 -0.00002 -0.00001 -0.00001 112 2S -0.00015 0.00131 -0.00109 -0.00043 -0.00113 113 3PX -0.00002 -0.00010 0.00000 0.00009 0.00002 114 3PY 0.00008 -0.00003 -0.00008 0.00001 -0.00009 115 3PZ -0.00001 0.00019 -0.00005 -0.00001 0.00006 116 16 H 1S -0.00001 0.00007 0.00002 -0.00001 -0.00001 117 2S -0.00015 0.00131 0.00110 -0.00043 -0.00113 118 3PX -0.00002 -0.00010 -0.00001 0.00009 0.00002 119 3PY 0.00008 -0.00003 0.00008 0.00001 -0.00009 120 3PZ 0.00001 -0.00019 -0.00005 0.00001 -0.00006 121 17 P 1S 0.99621 -0.00001 0.00000 0.00001 -0.00004 122 2S 0.01431 0.00002 0.00000 -0.00002 0.00007 123 2PX 0.00000 0.00001 0.00000 -0.00005 -0.00002 124 2PY 0.00000 -0.00005 0.00000 -0.00002 0.00001 125 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 126 3S -0.02803 -0.00003 0.00000 0.00003 -0.00010 127 3PX 0.00000 -0.00002 0.00000 0.00007 0.00003 128 3PY 0.00000 0.00008 0.00000 0.00003 -0.00001 129 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 130 4S 0.00123 0.00780 0.00005 -0.00957 0.03117 131 4PX 0.00000 0.00119 0.00001 -0.00420 -0.00159 132 4PY 0.00000 -0.00435 0.00000 -0.00148 0.00064 133 4PZ 0.00000 0.00000 0.00464 0.00001 0.00000 134 5XX 0.00985 0.00004 0.00000 -0.00028 -0.00038 135 5YY 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0.00000 0.00000 126 3S -0.00136 -0.00870 0.00000 0.00014 -0.00001 127 3PX -0.00005 -0.00014 0.00000 0.00002 0.00000 128 3PY -0.00210 -0.01593 0.00002 0.00061 0.00005 129 3PZ -0.00002 -0.00272 0.00000 0.00002 0.00000 130 4S -0.00267 -0.00638 0.00000 0.00005 -0.00002 131 4PX -0.00064 -0.00083 0.00006 -0.00001 -0.00001 132 4PY -0.00046 -0.00451 0.00001 0.00002 -0.00004 133 4PZ 0.00671 0.00771 0.00000 0.00015 -0.00001 134 5XX -0.00006 -0.00070 0.00000 0.00000 0.00000 135 5YY 0.00059 0.00042 0.00000 0.00009 0.00004 136 5ZZ 0.00009 0.00138 0.00000 -0.00002 0.00000 137 5XY -0.00005 -0.00012 0.00000 0.00001 0.00000 138 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00106 0.00169 0.00000 0.00005 0.00000 121 122 123 124 125 121 17 P 1S 2.14483 122 2S -0.14878 2.30634 123 2PX 0.00000 0.00000 2.06788 124 2PY 0.00000 0.00000 0.00000 2.06788 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.06787 126 3S -0.00009 -0.07071 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.05016 0.00000 0.00000 128 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-0.00630 136 5ZZ -0.03062 0.00000 0.00000 0.00000 -0.00630 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.09401 132 4PY 0.00000 0.09399 133 4PZ 0.00000 0.00000 0.09399 134 5XX 0.00000 0.00000 0.00000 0.03596 135 5YY 0.00000 0.00000 0.00000 -0.00451 0.03173 136 5ZZ 0.00000 0.00000 0.00000 -0.00451 -0.00311 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.03173 137 5XY 0.00000 0.02173 138 5XZ 0.00000 0.00000 0.02173 139 5YZ 0.00000 0.00000 0.00000 0.02736 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68460 3 2PX 0.84349 4 2PY 0.75489 5 2PZ 0.75490 6 3S 0.52040 7 3PX 0.17848 8 3PY 0.33521 9 3PZ 0.33519 10 4XX 0.00273 11 4YY -0.00823 12 4ZZ -0.00823 13 4XY 0.00221 14 4XZ 0.00221 15 4YZ 0.00642 16 2 H 1S 0.52504 17 2S 0.26016 18 3PX 0.00485 19 3PY 0.00727 20 3PZ 0.00236 21 3 H 1S 0.52503 22 2S 0.26015 23 3PX 0.00485 24 3PY 0.00358 25 3PZ 0.00604 26 4 H 1S 0.52503 27 2S 0.26016 28 3PX 0.00485 29 3PY 0.00358 30 3PZ 0.00604 31 5 C 1S 1.99215 32 2S 0.68460 33 2PX 0.76474 34 2PY 0.77458 35 2PZ 0.81396 36 3S 0.52038 37 3PX 0.31777 38 3PY 0.30039 39 3PZ 0.23071 40 4XX -0.00741 41 4YY -0.00779 42 4ZZ -0.00375 43 4XY 0.00457 44 4XZ 0.00438 45 4YZ 0.00710 46 6 H 1S 0.52503 47 2S 0.26015 48 3PX 0.00293 49 3PY 0.00832 50 3PZ 0.00323 51 7 H 1S 0.52503 52 2S 0.26014 53 3PX 0.00861 54 3PY 0.00265 55 3PZ 0.00322 56 8 H 1S 0.52503 57 2S 0.26016 58 3PX 0.00292 59 3PY 0.00349 60 3PZ 0.00806 61 9 C 1S 1.99215 62 2S 0.68460 63 2PX 0.76474 64 2PY 0.77459 65 2PZ 0.81396 66 3S 0.52038 67 3PX 0.31776 68 3PY 0.30040 69 3PZ 0.23070 70 4XX -0.00741 71 4YY -0.00778 72 4ZZ -0.00375 73 4XY 0.00457 74 4XZ 0.00438 75 4YZ 0.00709 76 10 H 1S 0.52503 77 2S 0.26016 78 3PX 0.00292 79 3PY 0.00349 80 3PZ 0.00806 81 11 H 1S 0.52503 82 2S 0.26015 83 3PX 0.00861 84 3PY 0.00265 85 3PZ 0.00322 86 12 H 1S 0.52503 87 2S 0.26014 88 3PX 0.00292 89 3PY 0.00833 90 3PZ 0.00322 91 13 C 1S 1.99215 92 2S 0.68458 93 2PX 0.76473 94 2PY 0.83365 95 2PZ 0.75489 96 3S 0.52049 97 3PX 0.31786 98 3PY 0.19592 99 3PZ 0.33526 100 4XX -0.00742 101 4YY -0.00018 102 4ZZ -0.00824 103 4XY 0.00429 104 4XZ 0.00466 105 4YZ 0.00397 106 14 H 1S 0.52503 107 2S 0.26012 108 3PX 0.00861 109 3PY 0.00351 110 3PZ 0.00236 111 15 H 1S 0.52502 112 2S 0.26012 113 3PX 0.00292 114 3PY 0.00551 115 3PZ 0.00604 116 16 H 1S 0.52502 117 2S 0.26013 118 3PX 0.00292 119 3PY 0.00551 120 3PZ 0.00604 121 17 P 1S 1.99853 122 2S 1.98862 123 2PX 1.98876 124 2PY 1.98876 125 2PZ 1.98876 126 3S 1.15261 127 3PX 0.86154 128 3PY 0.86154 129 3PZ 0.86153 130 4S 0.13992 131 4PX 0.19959 132 4PY 0.19957 133 4PZ 0.19955 134 5XX 0.04109 135 5YY 0.03182 136 5ZZ 0.03179 137 5XY 0.08861 138 5XZ 0.08861 139 5YZ 0.10719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121522 0.380287 0.380283 0.380302 -0.090697 -0.010015 2 H 0.380287 0.475507 -0.009163 -0.009163 -0.010022 0.000706 3 H 0.380283 -0.009163 0.475491 -0.009158 -0.010000 -0.000553 4 H 0.380302 -0.009163 -0.009158 0.475504 0.006532 0.000173 5 C -0.090697 -0.010022 -0.010000 0.006532 5.121479 0.380280 6 H -0.010015 0.000706 -0.000553 0.000173 0.380280 0.475488 7 H 0.006533 0.000171 0.000171 -0.000198 0.380284 -0.009159 8 H -0.010006 -0.000546 0.000697 0.000170 0.380286 -0.009162 9 C -0.090698 -0.010010 0.006532 -0.010015 -0.090715 -0.010009 10 H -0.010003 -0.000550 0.000172 0.000702 0.006533 0.000170 11 H 0.006533 0.000172 -0.000198 0.000171 -0.010017 -0.000545 12 H -0.010015 0.000701 0.000171 -0.000549 -0.010005 0.000697 13 C -0.090655 0.006531 -0.010017 -0.010005 -0.090690 0.006533 14 H 0.006532 -0.000198 0.000171 0.000172 -0.010007 0.000172 15 H -0.010019 0.000171 -0.000549 0.000700 0.006532 -0.000198 16 H -0.010009 0.000172 0.000701 -0.000550 -0.010020 0.000171 17 P 0.446544 -0.025098 -0.025098 -0.025126 0.446637 -0.025093 7 8 9 10 11 12 1 C 0.006533 -0.010006 -0.090698 -0.010003 0.006533 -0.010015 2 H 0.000171 -0.000546 -0.010010 -0.000550 0.000172 0.000701 3 H 0.000171 0.000697 0.006532 0.000172 -0.000198 0.000171 4 H -0.000198 0.000170 -0.010015 0.000702 0.000171 -0.000549 5 C 0.380284 0.380286 -0.090715 0.006533 -0.010017 -0.010005 6 H -0.009159 -0.009162 -0.010009 0.000170 -0.000545 0.000697 7 H 0.475489 -0.009162 -0.010014 0.000173 0.000704 -0.000553 8 H -0.009162 0.475503 0.006532 -0.000198 0.000171 0.000172 9 C -0.010014 0.006532 5.121477 0.380289 0.380304 0.380257 10 H 0.000173 -0.000198 0.380289 0.475506 -0.009162 -0.009162 11 H 0.000704 0.000171 0.380304 -0.009162 0.475503 -0.009159 12 H -0.000553 0.000172 0.380257 -0.009162 -0.009159 0.475472 13 C -0.010008 -0.010013 -0.090690 -0.010018 -0.010008 0.006532 14 H 0.000697 -0.000554 -0.010016 -0.000549 0.000701 0.000171 15 H 0.000170 0.000173 -0.010006 0.000700 -0.000550 0.000172 16 H -0.000546 0.000704 0.006532 0.000171 0.000172 -0.000198 17 P -0.025107 -0.025102 0.446637 -0.025107 -0.025136 -0.025059 13 14 15 16 17 1 C -0.090655 0.006532 -0.010019 -0.010009 0.446544 2 H 0.006531 -0.000198 0.000171 0.000172 -0.025098 3 H -0.010017 0.000171 -0.000549 0.000701 -0.025098 4 H -0.010005 0.000172 0.000700 -0.000550 -0.025126 5 C -0.090690 -0.010007 0.006532 -0.010020 0.446637 6 H 0.006533 0.000172 -0.000198 0.000171 -0.025093 7 H -0.010008 0.000697 0.000170 -0.000546 -0.025107 8 H -0.010013 -0.000554 0.000173 0.000704 -0.025102 9 C -0.090690 -0.010016 -0.010006 0.006532 0.446637 10 H -0.010018 -0.000549 0.000700 0.000171 -0.025107 11 H -0.010008 0.000701 -0.000550 0.000172 -0.025136 12 H 0.006532 0.000171 0.000172 -0.000198 -0.025059 13 C 5.121621 0.380257 0.380271 0.380295 0.446685 14 H 0.380257 0.475456 -0.009162 -0.009162 -0.025053 15 H 0.380271 -0.009162 0.475454 -0.009154 -0.025088 16 H 0.380295 -0.009162 -0.009154 0.475470 -0.025122 17 P 0.446685 -0.025053 -0.025088 -0.025122 13.333076 Mulliken charges: 1 1 C -0.396418 2 H 0.200332 3 H 0.200346 4 H 0.200337 5 C -0.396389 6 H 0.200344 7 H 0.200353 8 H 0.200335 9 C -0.396387 10 H 0.200333 11 H 0.200343 12 H 0.200355 13 C -0.396620 14 H 0.200372 15 H 0.200383 16 H 0.200372 17 P 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204597 5 C 0.204643 9 C 0.204645 13 C 0.204507 17 P 0.181609 Electronic spatial extent (au): = 4380.1769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6443 Y= -14.0501 Z= 0.0000 Tot= 22.5550 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.9380 YY= 9.2219 ZZ= -31.8772 XY= 51.6124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5104 YY= 5.7943 ZZ= -35.3047 XY= 51.6124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.2953 YYY= 160.9911 ZZZ= 0.0004 XYY= -34.9206 XXY= -96.3454 XXZ= 0.0020 XZZ= 116.0561 YZZ= 91.7681 YYZ= -0.0024 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1910.7345 YYYY= -1477.7410 ZZZZ= -175.5848 XXXY= -337.2891 XXXZ= -0.0176 YYYX= -584.9351 YYYZ= 0.0195 ZZZX= -0.0084 ZZZY= 0.0030 XXYY= -201.1008 XXZZ= -482.9405 YYZZ= -322.6367 XXYZ= -0.0137 YYXZ= 0.0075 ZZXY= -331.3499 N-N= 3.115993988055D+02 E-N=-1.793978018573D+03 KE= 5.019524665482D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.237407 106.035758 2 O -10.342971 15.865997 3 O -10.342965 15.866015 4 O -10.342963 15.865986 5 O -10.342955 15.865710 6 O -6.752444 15.619729 7 O -4.910508 14.648697 8 O -4.910508 14.648694 9 O -4.910506 14.648699 10 O -1.125208 1.864416 11 O -0.945890 1.617079 12 O -0.945885 1.617076 13 O -0.945881 1.617067 14 O -0.729597 1.564377 15 O -0.697258 1.119589 16 O -0.697256 1.119575 17 O -0.697254 1.119577 18 O -0.648856 0.997869 19 O -0.648855 0.997870 20 O -0.586325 1.134513 21 O -0.586324 1.134516 22 O -0.586322 1.134515 23 O -0.559972 1.624277 24 O -0.559971 1.624308 25 O -0.559967 1.624325 26 V -0.120878 0.911090 27 V -0.083308 0.988795 28 V -0.083306 0.988803 29 V -0.083304 0.988792 30 V -0.053387 0.957505 31 V -0.053380 0.957507 32 V -0.023098 1.129051 33 V -0.023092 1.129034 34 V -0.023090 1.129034 35 V 0.041598 1.069237 36 V 0.041599 1.069236 37 V 0.041602 1.069233 38 V 0.069360 1.349296 39 V 0.069372 1.349313 40 V 0.069374 1.349296 41 V 0.162732 1.643445 42 V 0.212867 1.654269 43 V 0.212872 1.654269 44 V 0.212876 1.654294 45 V 0.283745 1.635216 46 V 0.283749 1.635201 47 V 0.387794 1.944188 48 V 0.417484 1.647200 49 V 0.417485 1.647209 50 V 0.417488 1.647206 51 V 0.523074 1.784407 52 V 0.523074 1.784436 53 V 0.527840 2.066081 54 V 0.527846 2.066049 55 V 0.527849 2.066091 56 V 0.611154 3.177500 57 V 0.625864 2.177186 58 V 0.625866 2.177217 59 V 0.625867 2.177209 60 V 0.675423 2.045203 61 V 0.675426 2.045168 62 V 0.675428 2.045170 63 V 0.691440 2.501499 64 V 0.691441 2.501505 65 V 0.691442 2.501504 66 V 0.748712 3.051832 67 V 0.793274 2.579910 68 V 0.793275 2.579908 69 V 0.793277 2.579912 70 V 0.814013 2.735565 71 V 0.814017 2.735563 72 V 1.160134 2.262195 73 V 1.181859 3.756817 74 V 1.181862 3.756796 75 V 1.181865 3.756736 76 V 1.281341 2.603186 77 V 1.281342 2.603183 78 V 1.281348 2.603170 79 V 1.298076 2.735875 80 V 1.298090 2.735903 81 V 1.298102 2.735934 82 V 1.452109 2.802760 83 V 1.452113 2.802766 84 V 1.700582 3.097172 85 V 1.700592 3.097180 86 V 1.700593 3.097175 87 V 1.825961 2.894995 88 V 1.825962 2.894998 89 V 1.825964 2.894999 90 V 1.839035 2.851872 91 V 1.889120 3.259199 92 V 1.889121 3.259199 93 V 1.889122 3.259199 94 V 1.936633 3.256808 95 V 1.936633 3.256810 96 V 1.936636 3.256812 97 V 1.956051 3.182065 98 V 1.956052 3.182066 99 V 2.046973 3.674539 100 V 2.199167 4.327673 101 V 2.199170 4.327849 102 V 2.199174 4.327799 103 V 2.205889 3.379253 104 V 2.205891 3.379363 105 V 2.205894 3.379250 106 V 2.381712 3.522343 107 V 2.381715 3.522341 108 V 2.381716 3.522340 109 V 2.398555 3.743919 110 V 2.398558 3.743918 111 V 2.508805 3.804351 112 V 2.508806 3.804349 113 V 2.508813 3.804352 114 V 2.561429 4.117407 115 V 2.694481 3.836766 116 V 2.694482 3.836768 117 V 2.694484 3.836766 118 V 2.704233 4.008074 119 V 2.704238 4.008076 120 V 2.788677 4.065227 121 V 2.788678 4.065232 122 V 2.788680 4.065230 123 V 2.975727 5.804173 124 V 3.090957 5.118093 125 V 3.090958 5.118097 126 V 3.090961 5.118096 127 V 3.234417 5.184957 128 V 3.234418 5.184957 129 V 3.234419 5.184957 130 V 3.267492 5.278694 131 V 3.267495 5.278693 132 V 3.267496 5.278693 133 V 3.401939 5.296150 134 V 3.401941 5.296151 135 V 3.502212 10.077409 136 V 4.419089 10.332576 137 V 4.419102 10.332569 138 V 4.419102 10.332569 139 V 4.460072 10.225669 Total kinetic energy from orbitals= 5.019524665482D+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 ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99909 -10.18171 2 C 1 S Val( 2S) 1.15603 -0.52040 3 C 1 S Ryd( 3S) 0.00076 1.41650 4 C 1 S Ryd( 4S) 0.00003 3.98516 5 C 1 px Val( 2p) 1.33956 -0.38432 6 C 1 px Ryd( 3p) 0.00305 0.46964 7 C 1 py Val( 2p) 1.33552 -0.32269 8 C 1 py Ryd( 3p) 0.00262 0.55463 9 C 1 pz Val( 2p) 1.33552 -0.32269 10 C 1 pz Ryd( 3p) 0.00262 0.55462 11 C 1 dxy Ryd( 3d) 0.00014 2.07670 12 C 1 dxz Ryd( 3d) 0.00014 2.07672 13 C 1 dyz Ryd( 3d) 0.00072 2.23333 14 C 1 dx2y2 Ryd( 3d) 0.00090 2.31908 15 C 1 dz2 Ryd( 3d) 0.00078 2.26189 16 H 2 S Val( 1S) 0.68757 -0.08275 17 H 2 S Ryd( 2S) 0.00105 0.53225 18 H 2 px Ryd( 2p) 0.00029 2.28134 19 H 2 py Ryd( 2p) 0.00025 2.81052 20 H 2 pz Ryd( 2p) 0.00005 2.18577 21 H 3 S Val( 1S) 0.68755 -0.08274 22 H 3 S Ryd( 2S) 0.00105 0.53224 23 H 3 px Ryd( 2p) 0.00029 2.28141 24 H 3 py Ryd( 2p) 0.00010 2.34190 25 H 3 pz Ryd( 2p) 0.00020 2.65433 26 H 4 S Val( 1S) 0.68756 -0.08274 27 H 4 S Ryd( 2S) 0.00105 0.53224 28 H 4 px Ryd( 2p) 0.00029 2.28138 29 H 4 py Ryd( 2p) 0.00010 2.34195 30 H 4 pz Ryd( 2p) 0.00020 2.65431 31 C 5 S Cor( 1S) 1.99909 -10.18171 32 C 5 S Val( 2S) 1.15603 -0.52040 33 C 5 S Ryd( 3S) 0.00076 1.41655 34 C 5 S Ryd( 4S) 0.00003 3.98511 35 C 5 px Val( 2p) 1.33597 -0.32954 36 C 5 px Ryd( 3p) 0.00267 0.54519 37 C 5 py Val( 2p) 1.33642 -0.33639 38 C 5 py Ryd( 3p) 0.00272 0.53573 39 C 5 pz Val( 2p) 1.33822 -0.36378 40 C 5 pz Ryd( 3p) 0.00291 0.49797 41 C 5 dxy Ryd( 3d) 0.00058 2.07107 42 C 5 dxz Ryd( 3d) 0.00048 2.06382 43 C 5 dyz Ryd( 3d) 0.00065 2.21465 44 C 5 dx2y2 Ryd( 3d) 0.00056 2.35374 45 C 5 dz2 Ryd( 3d) 0.00041 2.26443 46 H 6 S Val( 1S) 0.68756 -0.08275 47 H 6 S Ryd( 2S) 0.00105 0.53224 48 H 6 px Ryd( 2p) 0.00008 2.26293 49 H 6 py Ryd( 2p) 0.00034 2.82229 50 H 6 pz Ryd( 2p) 0.00017 2.19241 51 H 7 S Val( 1S) 0.68756 -0.08275 52 H 7 S Ryd( 2S) 0.00105 0.53225 53 H 7 px Ryd( 2p) 0.00033 2.89745 54 H 7 py Ryd( 2p) 0.00009 2.18806 55 H 7 pz Ryd( 2p) 0.00017 2.19210 56 H 8 S Val( 1S) 0.68756 -0.08274 57 H 8 S Ryd( 2S) 0.00105 0.53224 58 H 8 px Ryd( 2p) 0.00008 2.26174 59 H 8 py Ryd( 2p) 0.00011 2.33952 60 H 8 pz Ryd( 2p) 0.00040 2.67636 61 C 9 S Cor( 1S) 1.99909 -10.18171 62 C 9 S Val( 2S) 1.15603 -0.52040 63 C 9 S Ryd( 3S) 0.00076 1.41655 64 C 9 S Ryd( 4S) 0.00003 3.98511 65 C 9 px Val( 2p) 1.33596 -0.32954 66 C 9 px Ryd( 3p) 0.00267 0.54519 67 C 9 py Val( 2p) 1.33643 -0.33639 68 C 9 py Ryd( 3p) 0.00272 0.53573 69 C 9 pz Val( 2p) 1.33822 -0.36378 70 C 9 pz Ryd( 3p) 0.00291 0.49797 71 C 9 dxy Ryd( 3d) 0.00058 2.07030 72 C 9 dxz Ryd( 3d) 0.00048 2.06459 73 C 9 dyz Ryd( 3d) 0.00065 2.21387 74 C 9 dx2y2 Ryd( 3d) 0.00056 2.35451 75 C 9 dz2 Ryd( 3d) 0.00041 2.26443 76 H 10 S Val( 1S) 0.68756 -0.08274 77 H 10 S Ryd( 2S) 0.00105 0.53225 78 H 10 px Ryd( 2p) 0.00008 2.26241 79 H 10 py Ryd( 2p) 0.00011 2.33885 80 H 10 pz Ryd( 2p) 0.00040 2.67636 81 H 11 S Val( 1S) 0.68757 -0.08275 82 H 11 S Ryd( 2S) 0.00105 0.53225 83 H 11 px Ryd( 2p) 0.00033 2.89745 84 H 11 py Ryd( 2p) 0.00009 2.18790 85 H 11 pz Ryd( 2p) 0.00017 2.19227 86 H 12 S Val( 1S) 0.68755 -0.08274 87 H 12 S Ryd( 2S) 0.00105 0.53223 88 H 12 px Ryd( 2p) 0.00008 2.26224 89 H 12 py Ryd( 2p) 0.00034 2.82315 90 H 12 pz Ryd( 2p) 0.00017 2.19224 91 C 13 S Cor( 1S) 1.99909 -10.18172 92 C 13 S Val( 2S) 1.15603 -0.52041 93 C 13 S Ryd( 3S) 0.00076 1.41663 94 C 13 S Ryd( 4S) 0.00003 3.98498 95 C 13 px Val( 2p) 1.33599 -0.32955 96 C 13 px Ryd( 3p) 0.00267 0.54516 97 C 13 py Val( 2p) 1.33912 -0.37748 98 C 13 py Ryd( 3p) 0.00300 0.47907 99 C 13 pz Val( 2p) 1.33554 -0.32271 100 C 13 pz Ryd( 3p) 0.00262 0.55461 101 C 13 dxy Ryd( 3d) 0.00043 2.06155 102 C 13 dxz Ryd( 3d) 0.00064 2.07333 103 C 13 dyz Ryd( 3d) 0.00022 2.23669 104 C 13 dx2y2 Ryd( 3d) 0.00061 2.33421 105 C 13 dz2 Ryd( 3d) 0.00078 2.26191 106 H 14 S Val( 1S) 0.68754 -0.08274 107 H 14 S Ryd( 2S) 0.00105 0.53223 108 H 14 px Ryd( 2p) 0.00033 2.89746 109 H 14 py Ryd( 2p) 0.00021 2.19444 110 H 14 pz Ryd( 2p) 0.00005 2.18571 111 H 15 S Val( 1S) 0.68755 -0.08274 112 H 15 S Ryd( 2S) 0.00105 0.53224 113 H 15 px Ryd( 2p) 0.00008 2.26227 114 H 15 py Ryd( 2p) 0.00031 2.36092 115 H 15 pz Ryd( 2p) 0.00020 2.65442 116 H 16 S Val( 1S) 0.68756 -0.08275 117 H 16 S Ryd( 2S) 0.00105 0.53225 118 H 16 px Ryd( 2p) 0.00008 2.26241 119 H 16 py Ryd( 2p) 0.00031 2.36099 120 H 16 pz Ryd( 2p) 0.00020 2.65421 121 P 17 S Cor( 1S) 2.00000 -76.02763 122 P 17 S Cor( 2S) 1.99771 -7.55917 123 P 17 S Val( 3S) 0.72777 -0.30746 124 P 17 S Ryd( 4S) 0.00117 0.86872 125 P 17 S Ryd( 5S) 0.00004 2.60807 126 P 17 px Cor( 2p) 1.99964 -4.88285 127 P 17 px Val( 3p) 0.73617 -0.13075 128 P 17 px Ryd( 4p) 0.00053 0.26957 129 P 17 py Cor( 2p) 1.99964 -4.88285 130 P 17 py Val( 3p) 0.73619 -0.13077 131 P 17 py Ryd( 4p) 0.00053 0.26957 132 P 17 pz Cor( 2p) 1.99964 -4.88285 133 P 17 pz Val( 3p) 0.73616 -0.13075 134 P 17 pz Ryd( 4p) 0.00053 0.26959 135 P 17 dxy Ryd( 3d) 0.01441 0.75968 136 P 17 dxz Ryd( 3d) 0.01441 0.75970 137 P 17 dyz Ryd( 3d) 0.01740 0.88495 138 P 17 dx2y2 Ryd( 3d) 0.01964 0.97890 139 P 17 dz2 Ryd( 3d) 0.01814 0.91626 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 -1.17748 1.99909 5.16664 0.01175 7.17748 H 2 0.31079 0.00000 0.68757 0.00163 0.68921 H 3 0.31081 0.00000 0.68755 0.00164 0.68919 H 4 0.31081 0.00000 0.68756 0.00164 0.68919 C 5 -1.17749 1.99909 5.16664 0.01175 7.17749 H 6 0.31081 0.00000 0.68756 0.00164 0.68919 H 7 0.31081 0.00000 0.68756 0.00163 0.68919 H 8 0.31081 0.00000 0.68756 0.00163 0.68919 C 9 -1.17749 1.99909 5.16664 0.01175 7.17749 H 10 0.31080 0.00000 0.68756 0.00163 0.68920 H 11 0.31080 0.00000 0.68757 0.00163 0.68920 H 12 0.31082 0.00000 0.68755 0.00164 0.68918 C 13 -1.17752 1.99909 5.16668 0.01175 7.17752 H 14 0.31082 0.00000 0.68754 0.00164 0.68918 H 15 0.31082 0.00000 0.68755 0.00164 0.68918 H 16 0.31081 0.00000 0.68756 0.00163 0.68919 P 17 1.98028 9.99664 2.93628 0.08680 13.01972 ======================================================================= * Total * 1.00000 17.99300 31.85357 0.15344 50.00000 Natural Population -------------------------------------------------------- Core 17.99300 ( 99.9611% of 18) Valence 31.85357 ( 99.5424% of 32) Natural Minimal Basis 49.84656 ( 99.6931% of 50) Natural Rydberg Basis 0.15344 ( 0.3069% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 4.01)3p( 0.01) H 2 1S( 0.69) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.16)2p( 4.01)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.16)2p( 4.01)3p( 0.01) H 10 1S( 0.69) H 11 1S( 0.69) H 12 1S( 0.69) C 13 [core]2S( 1.16)2p( 4.01)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) H 16 1S( 0.69) P 17 [core]3S( 0.73)3p( 2.21)3d( 0.08) 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 49.47275 0.52725 9 16 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99303 ( 99.961% of 18) Valence Lewis 31.47972 ( 98.374% of 32) ================== ============================ Total Lewis 49.47275 ( 98.945% of 50) ----------------------------------------------------- Valence non-Lewis 0.41185 ( 0.824% of 50) Rydberg non-Lewis 0.11541 ( 0.231% of 50) ================== ============================ Total non-Lewis 0.52725 ( 1.055% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96642) BD ( 1) C 1 - H 2 ( 65.45%) 0.8090* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.3450 -0.0256 0.8162 -0.0143 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0171 -0.0113 ( 34.55%) 0.5878* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0129 -0.0179 0.0000 2. (1.96641) BD ( 1) C 1 - H 3 ( 65.45%) 0.8090* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.3450 -0.0256 -0.4081 0.0071 -0.7068 0.0123 -0.0003 -0.0004 0.0159 -0.0033 0.0125 ( 34.55%) 0.5878* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0129 0.0089 0.0155 3. (1.96642) BD ( 1) C 1 - H 4 ( 65.45%) 0.8090* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.3450 -0.0256 -0.4081 0.0071 0.7068 -0.0123 -0.0003 0.0004 -0.0159 -0.0033 0.0125 ( 34.55%) 0.5878* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0129 0.0089 -0.0155 4. (1.97068) BD ( 1) C 1 - P 17 ( 64.69%) 0.8043* C 1 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) 0.0003 0.5986 0.0036 0.0016 0.8008 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0103 ( 35.31%) 0.5942* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 -0.0003 0.5000 0.0005 0.0000 -0.0002 -0.8586 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0980 -0.0566 5. (1.96642) BD ( 1) C 5 - H 6 ( 65.45%) 0.8090* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2710 0.0153 0.8423 0.0002 -0.0469 -0.0250 -0.0141 -0.0059 0.0081 -0.0085 -0.0070 ( 34.55%) 0.5878* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0042 -0.0210 0.0054 6. (1.96642) BD ( 1) C 5 - H 7 ( 65.45%) 0.8090* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 0.8845 -0.0049 0.0279 0.0145 -0.0453 -0.0251 -0.0055 0.0097 -0.0029 0.0155 -0.0070 ( 34.55%) 0.5878* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 -0.0212 -0.0031 0.0054 7. (1.96642) BD ( 1) C 5 - H 8 ( 65.45%) 0.8090* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2685 0.0152 -0.3824 0.0216 -0.7529 -0.0127 0.0121 0.0092 0.0130 -0.0043 0.0003 ( 34.55%) 0.5878* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0041 0.0059 0.0209 8. (1.97068) BD ( 1) C 5 - P 17 ( 64.69%) 0.8043* C 5 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) 0.0003 0.5986 0.0036 0.0016 -0.2669 -0.0022 -0.3775 -0.0031 0.6538 0.0053 0.0056 -0.0097 -0.0137 -0.0020 0.0103 ( 35.31%) 0.5942* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 -0.0003 0.5000 0.0005 0.0001 0.0001 0.2862 0.0002 0.0001 0.4047 0.0003 -0.0001 -0.7010 -0.0005 0.0308 -0.0533 -0.0754 -0.0109 0.0566 9. (1.96642) BD ( 1) C 9 - H 10 ( 65.45%) 0.8090* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2699 0.0153 -0.3814 0.0216 0.7529 0.0127 0.0122 -0.0092 -0.0130 -0.0043 0.0003 ( 34.55%) 0.5878* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0041 0.0058 -0.0209 10. (1.96642) BD ( 1) C 9 - H 11 ( 65.45%) 0.8090* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 0.8845 -0.0049 0.0264 0.0145 0.0462 0.0251 -0.0056 -0.0096 0.0029 0.0155 -0.0070 ( 34.55%) 0.5878* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 -0.0212 -0.0031 -0.0054 11. (1.96641) BD ( 1) C 9 - H 12 ( 65.45%) 0.8090* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2696 0.0153 0.8428 0.0002 0.0460 0.0250 -0.0140 0.0059 -0.0081 -0.0085 -0.0070 ( 34.55%) 0.5878* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0041 -0.0210 -0.0054 12. (1.97068) BD ( 1) C 9 - P 17 ( 64.69%) 0.8043* C 9 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) 0.0003 0.5986 0.0036 0.0016 -0.2669 -0.0022 -0.3775 -0.0031 -0.6538 -0.0053 0.0056 0.0097 0.0137 -0.0020 0.0103 ( 35.31%) 0.5942* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 -0.0003 0.5000 0.0005 0.0001 0.0001 0.2862 0.0002 0.0001 0.4047 0.0003 0.0001 0.7010 0.0005 0.0308 0.0533 0.0754 -0.0109 0.0566 13. (1.96641) BD ( 1) C 13 - H 14 ( 65.45%) 0.8090* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 0.8845 -0.0049 -0.0532 -0.0289 -0.0002 0.0000 0.0111 0.0000 0.0000 0.0130 -0.0113 ( 34.55%) 0.5878* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 -0.0212 0.0062 0.0000 14. (1.96642) BD ( 1) C 13 - H 15 ( 65.45%) 0.8090* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2696 0.0153 -0.4613 -0.0218 0.7069 -0.0123 0.0019 -0.0151 -0.0049 0.0027 0.0125 ( 34.55%) 0.5878* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0041 0.0151 -0.0155 15. (1.96642) BD ( 1) C 13 - H 16 ( 65.45%) 0.8090* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) -0.0001 0.4621 -0.0033 -0.0007 -0.2699 0.0153 -0.4613 -0.0218 -0.7067 0.0123 0.0019 0.0151 0.0049 0.0027 0.0125 ( 34.55%) 0.5878* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0041 0.0151 0.0155 16. (1.97068) BD ( 1) C 13 - P 17 ( 64.69%) 0.8043* C 13 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) 0.0003 0.5986 0.0036 0.0016 -0.2669 -0.0022 0.7550 0.0061 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0138 -0.0103 ( 35.31%) 0.5942* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 -0.0003 0.5000 0.0005 0.0000 0.0001 0.2862 0.0002 -0.0002 -0.8095 -0.0005 0.0000 0.0000 0.0000 -0.0615 0.0000 0.0000 -0.0762 -0.0566 17. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99910) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 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. (1.99771) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 0.0006 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. (1.99964) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99964) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99964) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00249) RY*( 1) C 1 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 -0.0194 -0.9645 0.0000 0.0000 -0.2347 0.0000 0.0000 -0.0597 -0.1034 27. (0.00249) RY*( 2) C 1 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.9645 0.0000 0.2347 0.1193 0.0000 0.0000 28. (0.00093) RY*( 3) C 1 s( 57.30%)p 0.70( 40.23%)d 0.04( 2.48%) 0.0000 -0.0183 0.7510 -0.0929 0.0198 -0.6339 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1363 0.0786 29. (0.00041) RY*( 4) C 1 s( 41.37%)p 1.35( 55.89%)d 0.07( 2.74%) 0.0000 0.0251 0.6188 0.1739 -0.0237 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1433 0.0828 30. (0.00004) RY*( 5) C 1 s( 4.49%)p 0.06( 0.25%)d21.21( 95.25%) 31. (0.00003) RY*( 6) C 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 32. (0.00003) RY*( 7) C 1 s( 1.34%)p 0.20( 0.27%)d73.50( 98.39%) 33. (0.00000) RY*( 8) C 1 s( 95.58%)p 0.04( 3.61%)d 0.01( 0.81%) 34. (0.00000) RY*( 9) C 1 s( 0.01%)p99.99( 6.71%)d99.99( 93.28%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) 36. (0.00108) RY*( 1) H 2 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 0.1411 0.0713 0.0000 37. (0.00017) RY*( 2) H 2 s( 2.24%)p43.73( 97.76%) 0.0100 0.1492 -0.9810 -0.1239 -0.0001 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.31%)p99.99( 99.69%) 40. (0.00108) RY*( 1) H 3 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 0.1410 -0.0356 -0.0617 41. (0.00017) RY*( 2) H 3 s( 2.23%)p43.80( 97.77%) 0.0100 0.1491 -0.9810 0.0618 0.1074 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.31%)p99.99( 99.69%) 44. (0.00108) RY*( 1) H 4 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 0.1411 -0.0356 0.0617 45. (0.00017) RY*( 2) H 4 s( 2.23%)p43.77( 97.77%) 0.0100 0.1491 -0.9810 0.0619 -0.1073 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.31%)p99.99( 99.69%) 48. (0.00249) RY*( 1) C 5 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0002 0.0000 0.0158 0.7877 -0.0112 -0.5566 0.0000 0.0002 -0.0779 0.1002 -0.0710 -0.2196 0.0000 49. (0.00249) RY*( 2) C 5 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0000 0.0000 0.0091 0.4544 0.0129 0.6432 0.0112 0.5569 -0.0106 0.0775 0.1100 0.0036 0.2261 50. (0.00093) RY*( 3) C 5 s( 57.31%)p 0.70( 40.21%)d 0.04( 2.48%) 0.0000 -0.0183 0.7511 -0.0928 -0.0066 0.2112 -0.0093 0.2989 0.0161 -0.5175 -0.0428 0.0742 0.1050 0.0152 -0.0787 51. (0.00041) RY*( 4) C 5 s( 41.36%)p 1.35( 55.90%)d 0.07( 2.74%) 0.0000 0.0251 0.6187 0.1739 0.0079 -0.2491 0.0112 -0.3522 -0.0194 0.6102 -0.0450 0.0780 0.1104 0.0160 -0.0827 52. (0.00004) RY*( 5) C 5 s( 5.83%)p 0.04( 0.25%)d16.10( 93.92%) 53. (0.00003) RY*( 6) C 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 54. (0.00003) RY*( 7) C 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 55. (0.00000) RY*( 8) C 5 s( 95.59%)p 0.04( 3.61%)d 0.01( 0.80%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 6.71%)d13.91( 93.29%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) 58. (0.00108) RY*( 1) H 6 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0809 -0.0072 0.1356 59. (0.00017) RY*( 2) H 6 s( 2.23%)p43.77( 97.77%) 0.0100 0.1491 0.3853 0.3591 -0.8368 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4) H 6 s( 0.31%)p99.99( 99.69%) 62. (0.00108) RY*( 1) H 7 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 0.0202 -0.0781 0.1359 63. (0.00017) RY*( 2) H 7 s( 2.23%)p43.77( 97.77%) 0.0100 0.1491 0.2102 0.4832 -0.8367 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.31%)p99.99( 99.69%) 66. (0.00108) RY*( 1) H 8 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0804 -0.1142 0.0740 67. (0.00017) RY*( 2) H 8 s( 2.23%)p43.76( 97.77%) 0.0100 0.1491 0.3856 0.5449 -0.7294 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00001) RY*( 4) H 8 s( 0.31%)p99.99( 99.69%) 70. (0.00249) RY*( 1) C 9 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0002 0.0000 0.0158 0.7876 -0.0112 -0.5568 0.0000 0.0000 -0.0777 -0.1002 0.0709 -0.2196 0.0000 71. (0.00249) RY*( 2) C 9 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 0.0000 0.0000 0.0000 0.0091 0.4546 0.0129 0.6431 -0.0112 -0.5569 -0.0105 -0.0776 -0.1098 0.0037 0.2261 72. (0.00093) RY*( 3) C 9 s( 57.31%)p 0.70( 40.21%)d 0.04( 2.48%) 0.0000 -0.0183 0.7511 -0.0928 -0.0066 0.2112 -0.0093 0.2989 -0.0161 0.5175 -0.0428 -0.0742 -0.1050 0.0153 -0.0787 73. (0.00041) RY*( 4) C 9 s( 41.36%)p 1.35( 55.90%)d 0.07( 2.74%) 0.0000 0.0251 0.6187 0.1739 0.0079 -0.2491 0.0112 -0.3522 0.0194 -0.6102 -0.0450 -0.0780 -0.1104 0.0159 -0.0827 74. (0.00004) RY*( 5) C 9 s( 5.83%)p 0.04( 0.25%)d16.10( 93.92%) 75. (0.00003) RY*( 6) C 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 76. (0.00003) RY*( 7) C 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 77. (0.00000) RY*( 8) C 9 s( 95.59%)p 0.04( 3.61%)d 0.01( 0.80%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 6.71%)d13.91( 93.29%) 79. (0.00000) RY*(10) C 9 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) 80. (0.00108) RY*( 1) H 10 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0807 -0.1140 -0.0741 81. (0.00017) RY*( 2) H 10 s( 2.23%)p43.76( 97.77%) 0.0100 0.1491 0.3854 0.5450 0.7294 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.31%)p99.99( 99.69%) 84. (0.00108) RY*( 1) H 11 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 0.0201 -0.0784 -0.1358 85. (0.00017) RY*( 2) H 11 s( 2.24%)p43.74( 97.76%) 0.0100 0.1492 0.2102 0.4831 0.8367 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.31%)p99.99( 99.69%) 88. (0.00108) RY*( 1) H 12 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0806 -0.0071 -0.1357 89. (0.00017) RY*( 2) H 12 s( 2.23%)p43.81( 97.77%) 0.0100 0.1491 0.3854 0.3592 0.8368 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 12 s( 0.31%)p99.99( 99.69%) 92. (0.00249) RY*( 1) C 13 s( 0.00%)p 1.00( 93.06%)d 0.07( 6.94%) 0.0000 0.0000 0.0003 0.0000 -0.0183 -0.9093 -0.0064 -0.3217 0.0000 0.0000 -0.1451 0.0000 0.0000 0.1940 -0.1034 93. (0.00249) RY*( 2) C 13 s( 0.00%)p 1.00( 93.06%)d 0.07( 6.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.9645 0.0000 0.0343 0.2611 0.0000 0.0000 94. (0.00092) RY*( 3) C 13 s( 57.28%)p 0.70( 40.24%)d 0.04( 2.48%) 0.0000 -0.0184 0.7509 -0.0929 -0.0066 0.2116 0.0186 -0.5977 0.0000 0.0000 0.0858 0.0000 0.0000 0.1059 0.0788 95. (0.00041) RY*( 4) C 13 s( 41.39%)p 1.35( 55.87%)d 0.07( 2.74%) 0.0000 0.0251 0.6189 0.1738 0.0079 -0.2490 -0.0224 0.7044 0.0000 0.0000 0.0902 0.0000 0.0000 0.1115 0.0827 96. (0.00004) RY*( 5) C 13 s( 4.23%)p 0.06( 0.26%)d22.57( 95.51%) 97. (0.00003) RY*( 6) C 13 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 98. (0.00003) RY*( 7) C 13 s( 1.60%)p 0.17( 0.27%)d61.16( 98.12%) 99. (0.00000) RY*( 8) C 13 s( 0.00%)p 1.00( 6.71%)d13.91( 93.29%) 100. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 6.71%)d13.91( 93.29%) 101. (0.00000) RY*(10) C 13 s( 95.59%)p 0.04( 3.61%)d 0.01( 0.80%) 102. (0.00108) RY*( 1) H 14 s( 97.51%)p 0.03( 2.49%) -0.0034 0.9874 0.0202 0.1566 -0.0001 103. (0.00017) RY*( 2) H 14 s( 2.23%)p43.84( 97.77%) 0.0100 0.1490 0.2102 -0.9662 0.0001 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 14 s( 0.31%)p99.99( 99.69%) 106. (0.00108) RY*( 1) H 15 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0805 0.1211 0.0618 107. (0.00017) RY*( 2) H 15 s( 2.23%)p43.82( 97.77%) 0.0100 0.1490 0.3853 -0.9043 -0.1074 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.31%)p99.99( 99.69%) 110. (0.00108) RY*( 1) H 16 s( 97.50%)p 0.03( 2.50%) -0.0034 0.9874 -0.0806 0.1211 -0.0617 111. (0.00017) RY*( 2) H 16 s( 2.23%)p43.78( 97.77%) 0.0100 0.1491 0.3853 -0.9042 0.1074 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00001) RY*( 4) H 16 s( 0.31%)p99.99( 99.69%) 114. (0.01617) RY*( 1) P 17 s( 0.00%)p 1.00( 1.84%)d53.24( 98.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.1306 0.0373 0.0000 0.5719 0.8090 0.0000 0.0000 115. (0.01617) RY*( 2) P 17 s( 0.00%)p 1.00( 1.84%)d53.26( 98.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1069 -0.0305 0.0000 -0.0750 0.0213 0.0000 0.0000 -0.0001 0.3287 0.0000 0.0000 0.9346 -0.0033 116. (0.01617) RY*( 3) P 17 s( 0.00%)p 1.00( 1.84%)d53.25( 98.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0750 0.0213 0.0000 -0.1069 0.0306 0.0000 0.0000 0.0000 0.4682 -0.0003 0.0002 -0.1616 0.8580 117. (0.01143) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0002 0.8166 -0.5772 0.0000 0.0003 118. (0.01143) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8164 0.0000 0.0000 -0.2889 -0.4999 119. (0.00117) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 -0.0011 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00051) RY*( 7) P 17 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.9993 0.0001 -0.0216 -0.0301 0.0001 0.0000 121. (0.00051) RY*( 8) P 17 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0042 0.9993 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0321 -0.0184 122. (0.00051) RY*( 9) P 17 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0042 0.9993 0.0000 0.0000 0.0000 -0.0213 -0.0002 0.0000 -0.0150 -0.0264 123. (0.00004) RY*(10) P 17 s(100.00%) 124. (0.01301) BD*( 1) C 1 - H 2 ( 34.55%) 0.5878* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.3450 0.0256 -0.8162 0.0143 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0171 0.0113 ( 65.45%) -0.8090* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0129 0.0179 0.0000 125. (0.01301) BD*( 1) C 1 - H 3 ( 34.55%) 0.5878* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.3450 0.0256 0.4081 -0.0071 0.7068 -0.0123 0.0003 0.0004 -0.0159 0.0033 -0.0125 ( 65.45%) -0.8090* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0129 -0.0089 -0.0155 126. (0.01301) BD*( 1) C 1 - H 4 ( 34.55%) 0.5878* C 1 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.3450 0.0256 0.4081 -0.0071 -0.7068 0.0123 0.0003 -0.0004 0.0159 0.0033 -0.0125 ( 65.45%) -0.8090* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0129 -0.0089 0.0155 127. (0.06393) BD*( 1) C 1 - P 17 ( 35.31%) 0.5942* C 1 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) -0.0003 -0.5986 -0.0036 -0.0016 -0.8008 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0103 ( 64.69%) -0.8043* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 0.0003 -0.5000 -0.0005 0.0000 0.0002 0.8586 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0980 0.0566 128. (0.01301) BD*( 1) C 5 - H 6 ( 34.55%) 0.5878* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2710 -0.0153 -0.8423 -0.0002 0.0469 0.0250 0.0141 0.0059 -0.0081 0.0085 0.0070 ( 65.45%) -0.8090* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0042 0.0210 -0.0054 129. (0.01301) BD*( 1) C 5 - H 7 ( 34.55%) 0.5878* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 -0.8845 0.0049 -0.0279 -0.0145 0.0453 0.0251 0.0055 -0.0097 0.0029 -0.0155 0.0070 ( 65.45%) -0.8090* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 0.0212 0.0031 -0.0054 130. (0.01301) BD*( 1) C 5 - H 8 ( 34.55%) 0.5878* C 5 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2685 -0.0152 0.3824 -0.0216 0.7529 0.0127 -0.0121 -0.0092 -0.0130 0.0043 -0.0003 ( 65.45%) -0.8090* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0041 -0.0059 -0.0209 131. (0.06393) BD*( 1) C 5 - P 17 ( 35.31%) 0.5942* C 5 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) -0.0003 -0.5986 -0.0036 -0.0016 0.2669 0.0022 0.3775 0.0031 -0.6538 -0.0053 -0.0056 0.0097 0.0137 0.0020 -0.0103 ( 64.69%) -0.8043* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 0.0003 -0.5000 -0.0005 -0.0001 -0.0001 -0.2862 -0.0002 -0.0001 -0.4047 -0.0003 0.0001 0.7010 0.0005 -0.0308 0.0533 0.0754 0.0109 -0.0566 132. (0.01301) BD*( 1) C 9 - H 10 ( 34.55%) 0.5878* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2699 -0.0153 0.3814 -0.0216 -0.7529 -0.0127 -0.0122 0.0092 0.0130 0.0043 -0.0003 ( 65.45%) -0.8090* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0041 -0.0058 0.0209 133. (0.01301) BD*( 1) C 9 - H 11 ( 34.55%) 0.5878* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 -0.8845 0.0049 -0.0264 -0.0145 -0.0462 -0.0251 0.0056 0.0096 -0.0029 -0.0155 0.0070 ( 65.45%) -0.8090* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 0.0212 0.0031 0.0054 134. (0.01301) BD*( 1) C 9 - H 12 ( 34.55%) 0.5878* C 9 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2696 -0.0153 -0.8428 -0.0002 -0.0460 -0.0250 0.0140 -0.0059 0.0081 0.0085 0.0070 ( 65.45%) -0.8090* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0041 0.0210 0.0054 135. (0.06393) BD*( 1) C 9 - P 17 ( 35.31%) 0.5942* C 9 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) -0.0003 -0.5986 -0.0036 -0.0016 0.2669 0.0022 0.3775 0.0031 0.6538 0.0053 -0.0056 -0.0097 -0.0137 0.0020 -0.0103 ( 64.69%) -0.8043* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 0.0003 -0.5000 -0.0005 -0.0001 -0.0001 -0.2862 -0.0002 -0.0001 -0.4047 -0.0003 -0.0001 -0.7010 -0.0005 -0.0308 -0.0533 -0.0754 0.0109 -0.0566 136. (0.01301) BD*( 1) C 13 - H 14 ( 34.55%) 0.5878* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 -0.8845 0.0049 0.0532 0.0289 0.0002 0.0000 -0.0111 0.0000 0.0000 -0.0130 0.0113 ( 65.45%) -0.8090* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 0.0212 -0.0062 0.0000 137. (0.01301) BD*( 1) C 13 - H 15 ( 34.55%) 0.5878* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2696 -0.0153 0.4613 0.0218 -0.7069 0.0123 -0.0019 0.0151 0.0049 -0.0027 -0.0125 ( 65.45%) -0.8090* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0041 -0.0151 0.0155 138. (0.01301) BD*( 1) C 13 - H 16 ( 34.55%) 0.5878* C 13 s( 21.36%)p 3.68( 78.60%)d 0.00( 0.04%) 0.0001 -0.4621 0.0033 0.0007 0.2699 -0.0153 0.4613 0.0218 0.7067 -0.0123 -0.0019 -0.0151 -0.0049 -0.0027 -0.0125 ( 65.45%) -0.8090* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0041 -0.0151 -0.0155 139. (0.06393) BD*( 1) C 13 - P 17 ( 35.31%) 0.5942* C 13 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.04%) -0.0003 -0.5986 -0.0036 -0.0016 0.2669 0.0022 -0.7550 -0.0061 0.0000 0.0000 0.0112 0.0000 0.0000 0.0138 0.0103 ( 64.69%) -0.8043* P 17 s( 25.00%)p 2.95( 73.72%)d 0.05( 1.28%) 0.0000 0.0003 -0.5000 -0.0005 0.0000 -0.0001 -0.2862 -0.0002 0.0002 0.8095 0.0005 0.0000 0.0000 0.0000 0.0615 0.0000 0.0000 0.0762 0.0566 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 90.0 109.5 90.0 114.8 5.3 -- -- -- 2. BD ( 1) C 1 - H 3 144.7 234.7 141.8 227.2 5.3 -- -- -- 3. BD ( 1) C 1 - H 4 35.3 234.7 38.2 227.3 5.3 -- -- -- 5. BD ( 1) C 5 - H 6 90.1 109.6 94.7 106.9 5.3 -- -- -- 6. BD ( 1) C 5 - H 7 89.9 0.1 94.6 2.8 5.3 -- -- -- 7. BD ( 1) C 5 - H 8 144.7 234.9 150.1 234.9 5.3 -- -- -- 9. BD ( 1) C 9 - H 10 35.3 234.7 29.9 234.7 5.3 -- -- -- 10. BD ( 1) C 9 - H 11 90.0 0.0 85.4 2.7 5.3 -- -- -- 11. BD ( 1) C 9 - H 12 90.0 109.5 85.4 106.8 5.3 -- -- -- 13. BD ( 1) C 13 - H 14 90.0 0.0 90.0 354.7 5.3 -- -- -- 14. BD ( 1) C 13 - H 15 35.3 234.7 38.2 242.2 5.3 -- -- -- 15. BD ( 1) C 13 - H 16 144.7 234.7 141.8 242.2 5.3 -- -- -- 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 /115. RY*( 2) P 17 0.75 1.65 0.032 1. BD ( 1) C 1 - H 2 /118. RY*( 5) P 17 1.01 1.34 0.033 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - H 3 0.77 0.98 0.025 1. BD ( 1) C 1 - H 2 /126. BD*( 1) C 1 - H 4 0.77 0.98 0.025 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 1 - P 17 1.43 1.07 0.035 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 7.81 1.07 0.082 2. BD ( 1) C 1 - H 3 /114. RY*( 1) P 17 0.67 1.65 0.030 2. BD ( 1) C 1 - H 3 /117. RY*( 4) P 17 0.76 1.34 0.029 2. BD ( 1) C 1 - H 3 /124. BD*( 1) C 1 - H 2 0.77 0.98 0.025 2. BD ( 1) C 1 - H 3 /126. BD*( 1) C 1 - H 4 0.77 0.98 0.025 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 1 - P 17 1.43 1.07 0.035 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 7.81 1.07 0.082 3. BD ( 1) C 1 - H 4 /114. RY*( 1) P 17 0.67 1.65 0.030 3. BD ( 1) C 1 - H 4 /117. RY*( 4) P 17 0.76 1.34 0.029 3. BD ( 1) C 1 - H 4 /124. BD*( 1) C 1 - H 2 0.77 0.98 0.025 3. BD ( 1) C 1 - H 4 /125. BD*( 1) C 1 - H 3 0.77 0.98 0.025 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 1 - P 17 1.43 1.07 0.035 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 7.81 1.07 0.082 4. BD ( 1) C 1 - P 17 / 48. RY*( 1) C 5 0.77 1.66 0.032 4. BD ( 1) C 1 - P 17 / 70. RY*( 1) C 9 0.77 1.66 0.032 4. BD ( 1) C 1 - P 17 / 92. RY*( 1) C 13 1.02 1.66 0.037 4. BD ( 1) C 1 - P 17 /124. BD*( 1) C 1 - H 2 2.44 1.25 0.050 4. BD ( 1) C 1 - P 17 /125. BD*( 1) C 1 - H 3 2.44 1.25 0.050 4. BD ( 1) C 1 - P 17 /126. BD*( 1) C 1 - H 4 2.44 1.25 0.050 4. BD ( 1) C 1 - P 17 /127. BD*( 1) C 1 - P 17 0.52 1.35 0.024 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 3.54 1.25 0.060 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 3.54 1.25 0.060 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 3.54 1.25 0.060 5. BD ( 1) C 5 - H 6 /115. RY*( 2) P 17 0.66 1.65 0.030 5. BD ( 1) C 5 - H 6 /117. RY*( 4) P 17 0.76 1.34 0.029 5. BD ( 1) C 5 - H 6 /129. BD*( 1) C 5 - H 7 0.77 0.98 0.025 5. BD ( 1) C 5 - H 6 /130. BD*( 1) C 5 - H 8 0.77 0.98 0.025 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 5 - P 17 1.43 1.07 0.035 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 7.81 1.07 0.082 6. BD ( 1) C 5 - H 7 /115. RY*( 2) P 17 0.67 1.65 0.030 6. BD ( 1) C 5 - H 7 /117. RY*( 4) P 17 0.76 1.34 0.029 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 7.81 1.07 0.082 6. BD ( 1) C 5 - H 7 /128. BD*( 1) C 5 - H 6 0.77 0.98 0.025 6. BD ( 1) C 5 - H 7 /130. BD*( 1) C 5 - H 8 0.77 0.98 0.025 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 5 - P 17 1.43 1.07 0.035 7. BD ( 1) C 5 - H 8 /114. RY*( 1) P 17 0.75 1.65 0.032 7. BD ( 1) C 5 - H 8 /118. RY*( 5) P 17 1.01 1.34 0.033 7. BD ( 1) C 5 - H 8 /128. BD*( 1) C 5 - H 6 0.77 0.98 0.025 7. BD ( 1) C 5 - H 8 /129. BD*( 1) C 5 - H 7 0.77 0.98 0.025 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 5 - P 17 1.43 1.07 0.035 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 7.81 1.07 0.082 8. BD ( 1) C 5 - P 17 / 27. RY*( 2) C 1 0.77 1.66 0.032 8. BD ( 1) C 5 - P 17 / 71. RY*( 2) C 9 1.02 1.66 0.037 8. BD ( 1) C 5 - P 17 / 93. RY*( 2) C 13 0.77 1.66 0.032 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 3.54 1.25 0.060 8. BD ( 1) C 5 - P 17 /128. BD*( 1) C 5 - H 6 2.44 1.25 0.050 8. BD ( 1) C 5 - P 17 /129. BD*( 1) C 5 - H 7 2.44 1.25 0.050 8. BD ( 1) C 5 - P 17 /130. BD*( 1) C 5 - H 8 2.44 1.25 0.050 8. BD ( 1) C 5 - P 17 /131. BD*( 1) C 5 - P 17 0.52 1.35 0.024 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 3.54 1.25 0.060 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 3.54 1.25 0.060 9. BD ( 1) C 9 - H 10 /114. RY*( 1) P 17 0.75 1.65 0.032 9. BD ( 1) C 9 - H 10 /118. RY*( 5) P 17 1.01 1.34 0.033 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 7.81 1.07 0.082 9. BD ( 1) C 9 - H 10 /133. BD*( 1) C 9 - H 11 0.77 0.98 0.025 9. BD ( 1) C 9 - H 10 /134. BD*( 1) C 9 - H 12 0.77 0.98 0.025 9. BD ( 1) C 9 - H 10 /135. BD*( 1) C 9 - P 17 1.43 1.07 0.035 10. BD ( 1) C 9 - H 11 /115. RY*( 2) P 17 0.67 1.65 0.030 10. BD ( 1) C 9 - H 11 /117. RY*( 4) P 17 0.76 1.34 0.029 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 7.81 1.07 0.082 10. BD ( 1) C 9 - H 11 /132. BD*( 1) C 9 - H 10 0.77 0.98 0.025 10. BD ( 1) C 9 - H 11 /134. BD*( 1) C 9 - H 12 0.77 0.98 0.025 10. BD ( 1) C 9 - H 11 /135. BD*( 1) C 9 - P 17 1.43 1.07 0.035 11. BD ( 1) C 9 - H 12 /115. RY*( 2) P 17 0.66 1.65 0.030 11. BD ( 1) C 9 - H 12 /117. RY*( 4) P 17 0.76 1.34 0.029 11. BD ( 1) C 9 - H 12 /132. BD*( 1) C 9 - H 10 0.77 0.98 0.025 11. BD ( 1) C 9 - H 12 /133. BD*( 1) C 9 - H 11 0.77 0.98 0.025 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 9 - P 17 1.43 1.07 0.035 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 7.81 1.07 0.082 12. BD ( 1) C 9 - P 17 / 27. RY*( 2) C 1 0.77 1.66 0.032 12. BD ( 1) C 9 - P 17 / 49. RY*( 2) C 5 1.02 1.66 0.037 12. BD ( 1) C 9 - P 17 / 93. RY*( 2) C 13 0.77 1.66 0.032 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 3.54 1.25 0.060 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 3.54 1.25 0.060 12. BD ( 1) C 9 - P 17 /132. BD*( 1) C 9 - H 10 2.44 1.25 0.050 12. BD ( 1) C 9 - P 17 /133. BD*( 1) C 9 - H 11 2.44 1.25 0.050 12. BD ( 1) C 9 - P 17 /134. BD*( 1) C 9 - H 12 2.44 1.25 0.050 12. BD ( 1) C 9 - P 17 /135. BD*( 1) C 9 - P 17 0.52 1.35 0.024 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 3.54 1.25 0.060 13. BD ( 1) C 13 - H 14 /115. RY*( 2) P 17 0.75 1.65 0.032 13. BD ( 1) C 13 - H 14 /118. RY*( 5) P 17 1.01 1.34 0.033 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 7.81 1.07 0.082 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 13 - H 15 0.77 0.98 0.025 13. BD ( 1) C 13 - H 14 /138. BD*( 1) C 13 - H 16 0.77 0.98 0.025 13. BD ( 1) C 13 - H 14 /139. BD*( 1) C 13 - P 17 1.43 1.07 0.035 14. BD ( 1) C 13 - H 15 /114. RY*( 1) P 17 0.67 1.65 0.030 14. BD ( 1) C 13 - H 15 /117. RY*( 4) P 17 0.76 1.34 0.029 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 7.81 1.07 0.082 14. BD ( 1) C 13 - H 15 /136. BD*( 1) C 13 - H 14 0.77 0.98 0.025 14. BD ( 1) C 13 - H 15 /138. BD*( 1) C 13 - H 16 0.77 0.98 0.025 14. BD ( 1) C 13 - H 15 /139. BD*( 1) C 13 - P 17 1.43 1.07 0.035 15. BD ( 1) C 13 - H 16 /114. RY*( 1) P 17 0.67 1.65 0.030 15. BD ( 1) C 13 - H 16 /117. RY*( 4) P 17 0.76 1.34 0.029 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 7.81 1.07 0.082 15. BD ( 1) C 13 - H 16 /136. BD*( 1) C 13 - H 14 0.77 0.98 0.025 15. BD ( 1) C 13 - H 16 /137. BD*( 1) C 13 - H 15 0.77 0.98 0.025 15. BD ( 1) C 13 - H 16 /139. BD*( 1) C 13 - P 17 1.43 1.07 0.035 16. BD ( 1) C 13 - P 17 / 26. RY*( 1) C 1 1.02 1.66 0.037 16. BD ( 1) C 13 - P 17 / 48. RY*( 1) C 5 0.77 1.66 0.032 16. BD ( 1) C 13 - P 17 / 70. RY*( 1) C 9 0.77 1.66 0.032 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 3.54 1.25 0.060 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 3.54 1.25 0.060 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 3.54 1.25 0.060 16. BD ( 1) C 13 - P 17 /136. BD*( 1) C 13 - H 14 2.44 1.25 0.050 16. BD ( 1) C 13 - P 17 /137. BD*( 1) C 13 - H 15 2.44 1.25 0.050 16. BD ( 1) C 13 - P 17 /138. BD*( 1) C 13 - H 16 2.44 1.25 0.050 16. BD ( 1) C 13 - P 17 /139. BD*( 1) C 13 - P 17 0.52 1.35 0.024 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.53 10.74 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.53 10.74 0.067 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.53 10.74 0.067 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.88 10.45 0.125 17. CR ( 1) C 1 /127. BD*( 1) C 1 - P 17 1.80 10.55 0.125 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.53 10.74 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.53 10.74 0.067 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.53 10.74 0.067 18. CR ( 1) C 5 /120. RY*( 7) P 17 1.25 10.45 0.102 18. CR ( 1) C 5 /131. BD*( 1) C 5 - P 17 1.80 10.55 0.125 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.53 10.74 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.53 10.74 0.067 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.53 10.74 0.067 19. CR ( 1) C 9 /120. RY*( 7) P 17 1.25 10.45 0.102 19. CR ( 1) C 9 /135. BD*( 1) C 9 - P 17 1.80 10.55 0.125 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.53 10.74 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.53 10.74 0.067 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.53 10.74 0.067 20. CR ( 1) C 13 /122. RY*( 9) P 17 1.67 10.45 0.118 20. CR ( 1) C 13 /139. BD*( 1) C 13 - P 17 1.80 10.55 0.125 22. CR ( 2) P 17 / 28. RY*( 3) C 1 1.66 8.61 0.107 22. CR ( 2) P 17 / 29. RY*( 4) C 1 0.75 8.58 0.072 22. CR ( 2) P 17 / 50. RY*( 3) C 5 1.66 8.61 0.107 22. CR ( 2) P 17 / 51. RY*( 4) C 5 0.75 8.58 0.072 22. CR ( 2) P 17 / 72. RY*( 3) C 9 1.66 8.61 0.107 22. CR ( 2) P 17 / 73. RY*( 4) C 9 0.75 8.58 0.072 22. CR ( 2) P 17 / 94. RY*( 3) C 13 1.66 8.61 0.107 22. CR ( 2) P 17 / 95. RY*( 4) C 13 0.75 8.58 0.072 22. CR ( 2) P 17 /124. BD*( 1) C 1 - H 2 0.78 7.84 0.070 22. CR ( 2) P 17 /125. BD*( 1) C 1 - H 3 0.78 7.84 0.070 22. CR ( 2) P 17 /126. BD*( 1) C 1 - H 4 0.78 7.84 0.070 22. CR ( 2) P 17 /128. BD*( 1) C 5 - H 6 0.78 7.84 0.070 22. CR ( 2) P 17 /129. BD*( 1) C 5 - H 7 0.78 7.84 0.070 22. CR ( 2) P 17 /130. BD*( 1) C 5 - H 8 0.78 7.84 0.070 22. CR ( 2) P 17 /132. BD*( 1) C 9 - H 10 0.78 7.84 0.070 22. CR ( 2) P 17 /133. BD*( 1) C 9 - H 11 0.78 7.84 0.070 22. CR ( 2) P 17 /134. BD*( 1) C 9 - H 12 0.78 7.84 0.070 22. CR ( 2) P 17 /136. BD*( 1) C 13 - H 14 0.78 7.84 0.070 22. CR ( 2) P 17 /137. BD*( 1) C 13 - H 15 0.78 7.84 0.070 22. CR ( 2) P 17 /138. BD*( 1) C 13 - H 16 0.78 7.84 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.96642 -0.70456 139(v),127(g),118(v),126(g) 125(g),115(v) 2. BD ( 1) C 1 - H 3 1.96641 -0.70455 135(v),127(g),124(g),126(g) 117(v),114(v) 3. BD ( 1) C 1 - H 4 1.96642 -0.70456 131(v),127(g),125(g),124(g) 117(v),114(v) 4. BD ( 1) C 1 - P 17 1.97068 -0.97750 136(v),129(v),133(v),124(g) 125(g),126(g),92(v),48(v) 70(v),127(g) 5. BD ( 1) C 5 - H 6 1.96642 -0.70456 139(v),131(g),129(g),130(g) 117(v),115(v) 6. BD ( 1) C 5 - H 7 1.96642 -0.70456 127(v),131(g),130(g),128(g) 117(v),115(v) 7. BD ( 1) C 5 - H 8 1.96642 -0.70456 135(v),131(g),118(v),128(g) 129(g),114(v) 8. BD ( 1) C 5 - P 17 1.97068 -0.97751 137(v),126(v),132(v),128(g) 129(g),130(g),71(v),27(v) 93(v),131(g) 9. BD ( 1) C 9 - H 10 1.96642 -0.70456 131(v),135(g),118(v),134(g) 133(g),114(v) 10. BD ( 1) C 9 - H 11 1.96642 -0.70457 127(v),135(g),134(g),132(g) 117(v),115(v) 11. BD ( 1) C 9 - H 12 1.96641 -0.70456 139(v),135(g),132(g),133(g) 117(v),115(v) 12. BD ( 1) C 9 - P 17 1.97068 -0.97751 125(v),130(v),138(v),134(g) 132(g),133(g),49(v),27(v) 93(v),135(g) 13. BD ( 1) C 13 - H 14 1.96641 -0.70456 127(v),139(g),118(v),137(g) 138(g),115(v) 14. BD ( 1) C 13 - H 15 1.96642 -0.70456 131(v),139(g),136(g),138(g) 117(v),114(v) 15. BD ( 1) C 13 - H 16 1.96642 -0.70457 135(v),139(g),137(g),136(g) 117(v),114(v) 16. BD ( 1) C 13 - P 17 1.97068 -0.97751 124(v),134(v),128(v),137(g) 138(g),136(g),26(v),70(v) 48(v),139(g) 17. CR ( 1) C 1 1.99910 -10.18173 121(v),127(g),36(v),40(v) 44(v) 18. CR ( 1) C 5 1.99910 -10.18173 131(g),120(v),58(v),62(v) 66(v) 19. CR ( 1) C 9 1.99910 -10.18173 135(g),120(v),80(v),84(v) 88(v) 20. CR ( 1) C 13 1.99910 -10.18174 139(g),122(v),102(v),106(v) 110(v) 21. CR ( 1) P 17 2.00000 -76.02761 22. CR ( 2) P 17 1.99771 -7.56036 28(v),94(v),50(v),72(v) 125(v),124(v),126(v),128(v) 129(v),130(v),132(v),134(v) 137(v),133(v),138(v),136(v) 51(v),73(v),29(v),95(v) 23. CR ( 3) P 17 1.99964 -4.88277 24. CR ( 4) P 17 1.99964 -4.88277 25. CR ( 5) P 17 1.99964 -4.88277 26. RY*( 1) C 1 0.00249 0.67944 27. RY*( 2) C 1 0.00249 0.67939 28. RY*( 3) C 1 0.00093 1.04936 29. RY*( 4) C 1 0.00041 1.01516 30. RY*( 5) C 1 0.00004 2.26294 31. RY*( 6) C 1 0.00003 2.07886 32. RY*( 7) C 1 0.00003 2.13368 33. RY*( 8) C 1 0.00000 3.82887 34. RY*( 9) C 1 0.00000 2.10365 35. RY*( 10) C 1 0.00000 2.10324 36. RY*( 1) H 2 0.00108 0.56271 37. RY*( 2) H 2 0.00017 2.19108 38. RY*( 3) H 2 0.00005 2.18577 39. RY*( 4) H 2 0.00001 2.86382 40. RY*( 1) H 3 0.00108 0.56263 41. RY*( 2) H 3 0.00017 2.19119 42. RY*( 3) H 3 0.00005 2.18572 43. RY*( 4) H 3 0.00001 2.86384 44. RY*( 1) H 4 0.00108 0.56267 45. RY*( 2) H 4 0.00017 2.19113 46. RY*( 3) H 4 0.00005 2.18574 47. RY*( 4) H 4 0.00001 2.86384 48. RY*( 1) C 5 0.00249 0.67943 49. RY*( 2) C 5 0.00249 0.67941 50. RY*( 3) C 5 0.00093 1.04950 51. RY*( 4) C 5 0.00041 1.01510 52. RY*( 5) C 5 0.00004 2.31796 53. RY*( 6) C 5 0.00003 2.07875 54. RY*( 7) C 5 0.00003 2.07875 55. RY*( 8) C 5 0.00000 3.82905 56. RY*( 9) C 5 0.00000 2.10331 57. RY*( 10) C 5 0.00000 2.10332 58. RY*( 1) H 6 0.00108 0.56267 59. RY*( 2) H 6 0.00017 2.19112 60. RY*( 3) H 6 0.00005 2.18574 61. RY*( 4) H 6 0.00001 2.86383 62. RY*( 1) H 7 0.00108 0.56266 63. RY*( 2) H 7 0.00017 2.19113 64. RY*( 3) H 7 0.00005 2.18574 65. RY*( 4) H 7 0.00001 2.86383 66. RY*( 1) H 8 0.00108 0.56267 67. RY*( 2) H 8 0.00017 2.19113 68. RY*( 3) H 8 0.00005 2.18574 69. RY*( 4) H 8 0.00001 2.86383 70. RY*( 1) C 9 0.00249 0.67942 71. RY*( 2) C 9 0.00249 0.67941 72. RY*( 3) C 9 0.00093 1.04950 73. RY*( 4) C 9 0.00041 1.01510 74. RY*( 5) C 9 0.00004 2.31796 75. RY*( 6) C 9 0.00003 2.07881 76. RY*( 7) C 9 0.00003 2.07868 77. RY*( 8) C 9 0.00000 3.82905 78. RY*( 9) C 9 0.00000 2.10336 79. RY*( 10) C 9 0.00000 2.10327 80. RY*( 1) H 10 0.00108 0.56268 81. RY*( 2) H 10 0.00017 2.19112 82. RY*( 3) H 10 0.00005 2.18574 83. RY*( 4) H 10 0.00001 2.86383 84. RY*( 1) H 11 0.00108 0.56270 85. RY*( 2) H 11 0.00017 2.19107 86. RY*( 3) H 11 0.00005 2.18577 87. RY*( 4) H 11 0.00001 2.86383 88. RY*( 1) H 12 0.00108 0.56262 89. RY*( 2) H 12 0.00017 2.19119 90. RY*( 3) H 12 0.00005 2.18571 91. RY*( 4) H 12 0.00001 2.86384 92. RY*( 1) C 13 0.00249 0.67950 93. RY*( 2) C 13 0.00249 0.67944 94. RY*( 3) C 13 0.00092 1.04925 95. RY*( 4) C 13 0.00041 1.01537 96. RY*( 5) C 13 0.00004 2.25229 97. RY*( 6) C 13 0.00003 2.07869 98. RY*( 7) C 13 0.00003 2.14479 99. RY*( 8) C 13 0.00000 2.10332 100. RY*( 9) C 13 0.00000 2.10283 101. RY*( 10) C 13 0.00000 3.82899 102. RY*( 1) H 14 0.00108 0.56258 103. RY*( 2) H 14 0.00017 2.19123 104. RY*( 3) H 14 0.00005 2.18571 105. RY*( 4) H 14 0.00001 2.86382 106. RY*( 1) H 15 0.00108 0.56262 107. RY*( 2) H 15 0.00017 2.19117 108. RY*( 3) H 15 0.00005 2.18574 109. RY*( 4) H 15 0.00001 2.86383 110. RY*( 1) H 16 0.00108 0.56267 111. RY*( 2) H 16 0.00017 2.19110 112. RY*( 3) H 16 0.00005 2.18577 113. RY*( 4) H 16 0.00001 2.86383 114. RY*( 1) P 17 0.01617 0.94975 115. RY*( 2) P 17 0.01617 0.94975 116. RY*( 3) P 17 0.01617 0.94976 117. RY*( 4) P 17 0.01143 0.63444 118. RY*( 5) P 17 0.01143 0.63443 119. RY*( 6) P 17 0.00117 0.86875 120. RY*( 7) P 17 0.00051 0.26983 121. RY*( 8) P 17 0.00051 0.26981 122. RY*( 9) P 17 0.00051 0.26982 123. RY*( 10) P 17 0.00004 2.60817 124. BD*( 1) C 1 - H 2 0.01301 0.27597 125. BD*( 1) C 1 - H 3 0.01301 0.27597 126. BD*( 1) C 1 - H 4 0.01301 0.27597 127. BD*( 1) C 1 - P 17 0.06393 0.36856 128. BD*( 1) C 5 - H 6 0.01301 0.27597 129. BD*( 1) C 5 - H 7 0.01301 0.27596 130. BD*( 1) C 5 - H 8 0.01301 0.27597 131. BD*( 1) C 5 - P 17 0.06393 0.36856 132. BD*( 1) C 9 - H 10 0.01301 0.27597 133. BD*( 1) C 9 - H 11 0.01301 0.27596 134. BD*( 1) C 9 - H 12 0.01301 0.27597 135. BD*( 1) C 9 - P 17 0.06393 0.36856 136. BD*( 1) C 13 - H 14 0.01301 0.27597 137. BD*( 1) C 13 - H 15 0.01301 0.27597 138. BD*( 1) C 13 - H 16 0.01301 0.27596 139. BD*( 1) C 13 - P 17 0.06393 0.36855 ------------------------------- Total Lewis 49.47275 ( 98.9455%) Valence non-Lewis 0.41185 ( 0.8237%) Rydberg non-Lewis 0.11541 ( 0.2308%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-35-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\14-Oc t-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\ [P(CH3)4]+ Optimisation\\1,1\C,0,-5.1434693,-2.92515191,0.\H,0,-5.5001 2322,-1.91634173,0.0000195\H,0,-5.50014186,-3.42953375,-0.87366106\H,0 ,-5.50014237,-3.42956709,0.8736416\C,0,-3.18346082,-2.23221176,-1.2002 502\H,0,-3.54171175,-1.22396808,-1.20122894\H,0,-2.11346259,-2.2305307 ,-1.19927242\H,0,-3.53853545,-2.73773855,-2.0739004\C,0,-3.18346082,-2 .23221176,1.2002502\H,0,-3.54033225,-2.7364704,2.07390116\H,0,-2.11346 085,-2.23243527,1.2003713\H,0,-3.53991669,-1.22333159,1.20012925\C,0,- 3.18348612,-4.31110526,0.\H,0,-2.11348613,-4.31111791,-0.00019101\H,0, -3.54000331,-4.81544842,0.8737468\H,0,-3.54031466,-4.81555903,-0.87355 583\P,0,-3.6734693,-2.92517002,0.\\Version=ES64L-G09RevD.01\HF=-500.46 78045\RMSD=3.282e-09\Dipole=0.000052,0.0000186,0.\Quadrupole=21.940283 9,4.3079309,-26.2482147,38.3725336,-0.0000001,0.0000014\PG=C01 [X(C4H1 2P1)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 56.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:58:06 2013.