Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66357/Gau-14370.inp -scrdir=/home/scan-user-1/run/66357/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14371. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963824.cx1b/rwf ---------------------------------------------- # rb3lyp/6-31+g(d,p) pop=nbo geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; ------------ [P(CH3)4] MO ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.47703 -0.96035 1.46595 H 0.41443 -1.24689 2.03082 H -1.12822 -0.3609 2.1082 H -1.01124 -1.86478 1.16181 C 0.886 1.49824 0.51928 H 1.78402 1.22561 1.08066 H 1.17868 2.08172 -0.35809 H 0.24111 2.11048 1.15568 C -1.48985 0.46837 -0.92763 H -1.21186 1.0477 -1.81253 H -2.02994 -0.42817 -1.24446 H -2.14633 1.0744 -0.29706 C 1.08083 -1.00647 -1.05755 H 1.98055 -1.29279 -0.5058 H 0.55482 -1.91127 -1.37429 H 1.37269 -0.4352 -1.94322 P 0.0001 0.00009 -0.00013 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477028 -0.960345 1.465951 2 1 0 0.414432 -1.246889 2.030817 3 1 0 -1.128215 -0.360903 2.108204 4 1 0 -1.011241 -1.864785 1.161807 5 6 0 0.886000 1.498237 0.519276 6 1 0 1.784021 1.225605 1.080659 7 1 0 1.178680 2.081724 -0.358090 8 1 0 0.241113 2.110482 1.155679 9 6 0 -1.489845 0.468374 -0.927630 10 1 0 -1.211861 1.047696 -1.812529 11 1 0 -2.029936 -0.428170 -1.244459 12 1 0 -2.146326 1.074398 -0.297059 13 6 0 1.080830 -1.006475 -1.057552 14 1 0 1.980546 -1.292785 -0.505797 15 1 0 0.554816 -1.911265 -1.374292 16 1 0 1.372690 -0.435203 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093564 0.000000 3 H 1.093556 1.780652 0.000000 4 H 1.093571 1.780314 1.780733 0.000000 5 C 2.966254 3.169045 3.168305 3.914368 0.000000 6 H 3.168466 2.981912 3.471884 4.167803 1.093582 7 H 3.914420 4.167807 4.167829 4.762434 1.093568 8 H 3.168907 3.473880 2.981628 4.167874 1.093496 9 C 2.965850 3.914180 3.167770 3.168349 2.966276 10 H 3.914159 4.762485 4.166929 4.167670 3.168804 11 H 3.168763 4.168054 3.472460 2.981899 3.914650 12 H 3.167798 4.167117 2.980257 3.472104 3.168760 13 C 2.965994 3.168581 3.913905 3.168439 2.966129 14 H 3.168277 2.981481 4.167230 3.472589 3.168376 15 H 3.167954 3.472157 4.167013 2.981022 3.914075 16 H 3.914032 4.167736 4.761727 4.167492 3.168425 17 P 1.816451 2.418963 2.418368 2.418818 1.816326 6 7 8 9 10 6 H 0.000000 7 H 1.780274 0.000000 8 H 1.780225 1.780830 0.000000 9 C 3.914694 3.169906 3.167477 0.000000 10 H 4.168633 2.983168 3.471441 1.093589 0.000000 11 H 4.763131 4.168985 4.166903 1.093558 1.780487 12 H 4.167566 3.474780 2.980567 1.093551 1.780615 13 C 3.169954 3.167932 3.913941 2.966551 3.169548 14 H 2.982911 3.471617 4.167536 3.914491 4.168557 15 H 4.168655 4.167234 4.761682 3.169042 3.473997 16 H 3.474377 2.980803 4.167028 3.168907 2.982611 17 P 2.419166 2.418756 2.418210 1.816449 2.418908 11 12 13 14 15 11 H 0.000000 12 H 1.780120 0.000000 13 C 3.169580 3.914450 0.000000 14 H 4.168591 4.762164 1.093571 0.000000 15 H 2.982847 4.167828 1.093463 1.780311 0.000000 16 H 3.473640 4.167997 1.093587 1.780760 1.780829 17 P 2.419259 2.418566 1.816391 2.418549 2.418533 16 17 16 H 0.000000 17 P 2.418479 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 -0.477028 -0.960345 1.465951 2 1 0 0.414433 -1.246888 2.030817 3 1 0 -1.128215 -0.360903 2.108204 4 1 0 -1.011240 -1.864785 1.161807 5 6 0 0.885999 1.498237 0.519276 6 1 0 1.784021 1.225606 1.080659 7 1 0 1.178679 2.081725 -0.358090 8 1 0 0.241112 2.110482 1.155679 9 6 0 -1.489845 0.468373 -0.927630 10 1 0 -1.211861 1.047696 -1.812529 11 1 0 -2.029936 -0.428171 -1.244459 12 1 0 -2.146327 1.074398 -0.297059 13 6 0 1.080830 -1.006474 -1.057552 14 1 0 1.980547 -1.292784 -0.505797 15 1 0 0.554817 -1.911265 -1.374292 16 1 0 1.372690 -0.435202 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091165 3.3086953 3.3080557 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6582708441 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828827255 A.U. after 9 cycles Convg = 0.2304D-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) (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 -- -77.34562 -10.37801 -10.37801 -10.37798 -10.37797 Alpha occ. eigenvalues -- -6.81055 -4.97214 -4.97213 -4.97213 -0.99485 Alpha occ. eigenvalues -- -0.89284 -0.89283 -0.89279 -0.73498 -0.63572 Alpha occ. eigenvalues -- -0.63568 -0.63563 -0.60420 -0.60416 -0.58062 Alpha occ. eigenvalues -- -0.58056 -0.58052 -0.54143 -0.54136 -0.54131 Alpha virt. eigenvalues -- -0.15605 -0.12451 -0.12447 -0.12444 -0.11007 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.09939 -0.06485 -0.06484 Alpha virt. eigenvalues -- -0.05427 -0.05422 -0.05420 -0.04237 -0.04235 Alpha virt. eigenvalues -- -0.03151 -0.03149 -0.03149 -0.02944 -0.02941 Alpha virt. eigenvalues -- -0.02939 0.00278 0.02066 0.02069 0.02074 Alpha virt. eigenvalues -- 0.03229 0.07223 0.07225 0.07228 0.09210 Alpha virt. eigenvalues -- 0.09219 0.09219 0.17723 0.17728 0.17730 Alpha virt. eigenvalues -- 0.25403 0.26508 0.26512 0.26518 0.33956 Alpha virt. eigenvalues -- 0.33960 0.38379 0.47927 0.47930 0.47931 Alpha virt. eigenvalues -- 0.56354 0.59139 0.59140 0.61065 0.61076 Alpha virt. eigenvalues -- 0.61082 0.63228 0.63236 0.63238 0.75180 Alpha virt. eigenvalues -- 0.75183 0.75186 0.78257 0.78265 0.78272 Alpha virt. eigenvalues -- 0.80684 0.80686 0.80700 0.81989 0.81994 Alpha virt. eigenvalues -- 0.94605 0.97290 0.97294 0.97296 1.11642 Alpha virt. eigenvalues -- 1.11653 1.11668 1.23494 1.23498 1.23504 Alpha virt. eigenvalues -- 1.29168 1.30545 1.30548 1.51664 1.51686 Alpha virt. eigenvalues -- 1.51699 1.79317 1.85135 1.85138 1.85139 Alpha virt. eigenvalues -- 1.85152 1.90423 1.90426 1.90695 1.90703 Alpha virt. eigenvalues -- 1.90707 1.95266 1.95271 1.95281 2.00949 Alpha virt. eigenvalues -- 2.00963 2.00975 2.14651 2.14666 2.14682 Alpha virt. eigenvalues -- 2.19827 2.19836 2.20856 2.20867 2.20874 Alpha virt. eigenvalues -- 2.42020 2.47874 2.47893 2.47908 2.61175 Alpha virt. eigenvalues -- 2.61179 2.65867 2.65885 2.65900 2.67650 Alpha virt. eigenvalues -- 2.67665 2.67683 3.04683 3.05617 3.05625 Alpha virt. eigenvalues -- 3.05634 3.24118 3.24122 3.25197 3.25204 Alpha virt. eigenvalues -- 3.25207 3.26193 3.26201 3.26207 3.35898 Alpha virt. eigenvalues -- 4.28342 4.29182 4.29184 4.29189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.411758 0.373413 0.373371 0.373428 -0.083281 -0.006974 2 H 0.373413 0.459736 -0.017125 -0.017160 -0.007001 0.000726 3 H 0.373371 -0.017125 0.459809 -0.017116 -0.006979 -0.000100 4 H 0.373428 -0.017160 -0.017116 0.459725 0.010145 0.000005 5 C -0.083281 -0.007001 -0.006979 0.010145 5.412068 0.373426 6 H -0.006974 0.000726 -0.000100 0.000005 0.373426 0.459667 7 H 0.010135 0.000005 0.000005 -0.000032 0.373403 -0.017155 8 H -0.006988 -0.000098 0.000726 0.000005 0.373333 -0.017152 9 C -0.083460 0.010148 -0.006993 -0.006990 -0.083418 0.010137 10 H 0.010135 -0.000032 0.000005 0.000005 -0.006953 0.000005 11 H -0.006956 0.000005 -0.000099 0.000726 0.010137 -0.000032 12 H -0.006986 0.000005 0.000728 -0.000099 -0.007019 0.000005 13 C -0.083432 -0.006971 0.010154 -0.006990 -0.083457 -0.006980 14 H -0.006998 0.000727 0.000005 -0.000099 -0.006984 0.000723 15 H -0.006969 -0.000100 0.000005 0.000727 0.010146 0.000005 16 H 0.010144 0.000005 -0.000032 0.000005 -0.006995 -0.000099 17 P 0.290526 -0.015598 -0.015604 -0.015597 0.290294 -0.015595 7 8 9 10 11 12 1 C 0.010135 -0.006988 -0.083460 0.010135 -0.006956 -0.006986 2 H 0.000005 -0.000098 0.010148 -0.000032 0.000005 0.000005 3 H 0.000005 0.000726 -0.006993 0.000005 -0.000099 0.000728 4 H -0.000032 0.000005 -0.006990 0.000005 0.000726 -0.000099 5 C 0.373403 0.373333 -0.083418 -0.006953 0.010137 -0.007019 6 H -0.017155 -0.017152 0.010137 0.000005 -0.000032 0.000005 7 H 0.459701 -0.017096 -0.006989 0.000724 0.000005 -0.000098 8 H -0.017096 0.459785 -0.006991 -0.000100 0.000005 0.000728 9 C -0.006989 -0.006991 5.412158 0.373381 0.373420 0.373333 10 H 0.000724 -0.000100 0.373381 0.459725 -0.017132 -0.017116 11 H 0.000005 0.000005 0.373420 -0.017132 0.459675 -0.017170 12 H -0.000098 0.000728 0.373333 -0.017116 -0.017170 0.459805 13 C -0.006976 0.010150 -0.083333 -0.006981 -0.006992 0.010147 14 H -0.000100 0.000005 0.010146 0.000005 0.000005 -0.000032 15 H 0.000005 -0.000032 -0.007002 -0.000099 0.000724 0.000005 16 H 0.000728 0.000005 -0.006978 0.000725 -0.000099 0.000005 17 P -0.015603 -0.015557 0.290296 -0.015609 -0.015599 -0.015521 13 14 15 16 17 1 C -0.083432 -0.006998 -0.006969 0.010144 0.290526 2 H -0.006971 0.000727 -0.000100 0.000005 -0.015598 3 H 0.010154 0.000005 0.000005 -0.000032 -0.015604 4 H -0.006990 -0.000099 0.000727 0.000005 -0.015597 5 C -0.083457 -0.006984 0.010146 -0.006995 0.290294 6 H -0.006980 0.000723 0.000005 -0.000099 -0.015595 7 H -0.006976 -0.000100 0.000005 0.000728 -0.015603 8 H 0.010150 0.000005 -0.000032 0.000005 -0.015557 9 C -0.083333 0.010146 -0.007002 -0.006978 0.290296 10 H -0.006981 0.000005 -0.000099 0.000725 -0.015609 11 H -0.006992 0.000005 0.000724 -0.000099 -0.015599 12 H 0.010147 -0.000032 0.000005 0.000005 -0.015521 13 C 5.411939 0.373456 0.373405 0.373381 0.290259 14 H 0.373456 0.459738 -0.017162 -0.017124 -0.015622 15 H 0.373405 -0.017162 0.459727 -0.017105 -0.015575 16 H 0.373381 -0.017124 -0.017105 0.459761 -0.015581 17 P 0.290259 -0.015622 -0.015575 -0.015581 13.414012 Mulliken atomic charges: 1 1 C -0.560867 2 H 0.219315 3 H 0.219241 4 H 0.219313 5 C -0.560865 6 H 0.219388 7 H 0.219337 8 H 0.219275 9 C -0.560866 10 H 0.219312 11 H 0.219378 12 H 0.219282 13 C -0.560779 14 H 0.219311 15 H 0.219294 16 H 0.219254 17 P 0.611676 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097002 5 C 0.097136 9 C 0.097106 13 C 0.097080 17 P 0.611676 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 604.0512 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6421 YY= -31.6461 ZZ= -31.6502 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0040 YY= 0.0001 ZZ= -0.0041 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5478 YYY= 0.5631 ZZZ= 0.4816 XYY= 0.8641 XXY= 0.3124 XXZ= -0.9464 XZZ= -0.3149 YZZ= -0.8734 YYZ= 0.4644 XYZ= 1.1641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.1455 YYYY= -247.0944 ZZZZ= -247.6974 XXXY= -3.9841 XXXZ= 4.6529 YYYX= 5.1492 YYYZ= 3.4220 ZZZX= -3.4879 ZZZY= -4.8000 XXYY= -79.1994 XXZZ= -78.5243 YYZZ= -78.5493 XXYZ= 1.3662 YYXZ= -1.1139 ZZXY= -1.1326 N-N= 2.626582708441D+02 E-N=-1.693427652715D+03 KE= 4.978410277165D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4] MO Storage needed: 76886 in NPA, 101913 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.25412 2 C 1 S Val( 2S) 1.20274 -0.53506 3 C 1 S Ryd( 4S) 0.00206 0.91339 4 C 1 S Ryd( 3S) 0.00016 0.31954 5 C 1 S Ryd( 5S) 0.00001 4.14676 6 C 1 px Val( 2p) 1.31281 -0.31168 7 C 1 px Ryd( 4p) 0.00076 0.50091 8 C 1 px Ryd( 3p) 0.00016 0.15717 9 C 1 py Val( 2p) 1.28700 -0.31981 10 C 1 py Ryd( 4p) 0.00114 0.49612 11 C 1 py Ryd( 3p) 0.00014 0.14372 12 C 1 pz Val( 2p) 1.24132 -0.33419 13 C 1 pz Ryd( 4p) 0.00181 0.48768 14 C 1 pz Ryd( 3p) 0.00011 0.12004 15 C 1 dxy Ryd( 3d) 0.00064 2.18473 16 C 1 dxz Ryd( 3d) 0.00062 2.17119 17 C 1 dyz Ryd( 3d) 0.00101 2.06965 18 C 1 dx2y2 Ryd( 3d) 0.00041 1.96167 19 C 1 dz2 Ryd( 3d) 0.00038 1.84052 20 H 2 S Val( 1S) 0.69600 -0.08482 21 H 2 S Ryd( 2S) 0.00030 0.54911 22 H 2 px Ryd( 2p) 0.00025 2.60925 23 H 2 py Ryd( 2p) 0.00009 2.18568 24 H 2 pz Ryd( 2p) 0.00019 2.32042 25 H 3 S Val( 1S) 0.69606 -0.08486 26 H 3 S Ryd( 2S) 0.00030 0.54917 27 H 3 px Ryd( 2p) 0.00018 2.39527 28 H 3 py Ryd( 2p) 0.00014 2.34308 29 H 3 pz Ryd( 2p) 0.00021 2.37699 30 H 4 S Val( 1S) 0.69600 -0.08484 31 H 4 S Ryd( 2S) 0.00030 0.54912 32 H 4 px Ryd( 2p) 0.00014 2.31244 33 H 4 py Ryd( 2p) 0.00031 2.62812 34 H 4 pz Ryd( 2p) 0.00009 2.17477 35 C 5 S Cor( 1S) 1.99949 -10.25414 36 C 5 S Val( 2S) 1.20273 -0.53508 37 C 5 S Ryd( 4S) 0.00206 0.91342 38 C 5 S Ryd( 3S) 0.00016 0.31954 39 C 5 S Ryd( 5S) 0.00001 4.14676 40 C 5 px Val( 2p) 1.29219 -0.31824 41 C 5 px Ryd( 4p) 0.00106 0.49706 42 C 5 px Ryd( 3p) 0.00014 0.14637 43 C 5 py Val( 2p) 1.23777 -0.33536 44 C 5 py Ryd( 4p) 0.00186 0.48694 45 C 5 py Ryd( 3p) 0.00011 0.11815 46 C 5 pz Val( 2p) 1.31130 -0.31220 47 C 5 pz Ryd( 4p) 0.00078 0.50060 48 C 5 pz Ryd( 3p) 0.00016 0.15633 49 C 5 dxy Ryd( 3d) 0.00092 2.05254 50 C 5 dxz Ryd( 3d) 0.00068 2.21979 51 C 5 dyz Ryd( 3d) 0.00064 2.15960 52 C 5 dx2y2 Ryd( 3d) 0.00034 1.89316 53 C 5 dz2 Ryd( 3d) 0.00049 1.90265 54 H 6 S Val( 1S) 0.69592 -0.08483 55 H 6 S Ryd( 2S) 0.00030 0.54907 56 H 6 px Ryd( 2p) 0.00030 2.62182 57 H 6 py Ryd( 2p) 0.00008 2.16338 58 H 6 pz Ryd( 2p) 0.00015 2.33006 59 H 7 S Val( 1S) 0.69597 -0.08485 60 H 7 S Ryd( 2S) 0.00030 0.54910 61 H 7 px Ryd( 2p) 0.00009 2.18881 62 H 7 py Ryd( 2p) 0.00019 2.33263 63 H 7 pz Ryd( 2p) 0.00024 2.59379 64 H 8 S Val( 1S) 0.69602 -0.08483 65 H 8 S Ryd( 2S) 0.00030 0.54913 66 H 8 px Ryd( 2p) 0.00015 2.37807 67 H 8 py Ryd( 2p) 0.00020 2.35364 68 H 8 pz Ryd( 2p) 0.00017 2.38378 69 C 9 S Cor( 1S) 1.99949 -10.25414 70 C 9 S Val( 2S) 1.20275 -0.53508 71 C 9 S Ryd( 4S) 0.00206 0.91344 72 C 9 S Ryd( 3S) 0.00016 0.31956 73 C 9 S Ryd( 5S) 0.00001 4.14673 74 C 9 px Val( 2p) 1.23870 -0.33504 75 C 9 px Ryd( 4p) 0.00185 0.48720 76 C 9 px Ryd( 3p) 0.00011 0.11860 77 C 9 py Val( 2p) 1.31316 -0.31161 78 C 9 py Ryd( 4p) 0.00075 0.50092 79 C 9 py Ryd( 3p) 0.00016 0.15733 80 C 9 pz Val( 2p) 1.28934 -0.31911 81 C 9 pz Ryd( 4p) 0.00110 0.49654 82 C 9 pz Ryd( 3p) 0.00014 0.14491 83 C 9 dxy Ryd( 3d) 0.00059 2.13799 84 C 9 dxz Ryd( 3d) 0.00099 2.07433 85 C 9 dyz Ryd( 3d) 0.00067 2.21850 86 C 9 dx2y2 Ryd( 3d) 0.00055 1.88133 87 C 9 dz2 Ryd( 3d) 0.00027 1.91548 88 H 10 S Val( 1S) 0.69598 -0.08484 89 H 10 S Ryd( 2S) 0.00030 0.54912 90 H 10 px Ryd( 2p) 0.00008 2.16538 91 H 10 py Ryd( 2p) 0.00015 2.34239 92 H 10 pz Ryd( 2p) 0.00029 2.60742 93 H 11 S Val( 1S) 0.69594 -0.08479 94 H 11 S Ryd( 2S) 0.00030 0.54906 95 H 11 px Ryd( 2p) 0.00018 2.30321 96 H 11 py Ryd( 2p) 0.00025 2.61483 97 H 11 pz Ryd( 2p) 0.00010 2.19729 98 H 12 S Val( 1S) 0.69601 -0.08486 99 H 12 S Ryd( 2S) 0.00030 0.54913 100 H 12 px Ryd( 2p) 0.00022 2.38761 101 H 12 py Ryd( 2p) 0.00016 2.36145 102 H 12 pz Ryd( 2p) 0.00015 2.36634 103 C 13 S Cor( 1S) 1.99949 -10.25410 104 C 13 S Val( 2S) 1.20273 -0.53505 105 C 13 S Ryd( 4S) 0.00206 0.91334 106 C 13 S Ryd( 3S) 0.00017 0.31952 107 C 13 S Ryd( 5S) 0.00001 4.14680 108 C 13 px Val( 2p) 1.27782 -0.32270 109 C 13 px Ryd( 4p) 0.00127 0.49435 110 C 13 px Ryd( 3p) 0.00014 0.13897 111 C 13 py Val( 2p) 1.28360 -0.32086 112 C 13 py Ryd( 4p) 0.00119 0.49551 113 C 13 py Ryd( 3p) 0.00014 0.14198 114 C 13 pz Val( 2p) 1.27968 -0.32211 115 C 13 pz Ryd( 4p) 0.00125 0.49471 116 C 13 pz Ryd( 3p) 0.00014 0.13996 117 C 13 dxy Ryd( 3d) 0.00083 2.10507 118 C 13 dxz Ryd( 3d) 0.00089 2.12736 119 C 13 dyz Ryd( 3d) 0.00085 2.13978 120 C 13 dx2y2 Ryd( 3d) 0.00026 1.94379 121 C 13 dz2 Ryd( 3d) 0.00023 1.91195 122 H 14 S Val( 1S) 0.69601 -0.08486 123 H 14 S Ryd( 2S) 0.00030 0.54917 124 H 14 px Ryd( 2p) 0.00031 2.62184 125 H 14 py Ryd( 2p) 0.00010 2.18489 126 H 14 pz Ryd( 2p) 0.00013 2.30861 127 H 15 S Val( 1S) 0.69603 -0.08476 128 H 15 S Ryd( 2S) 0.00030 0.54910 129 H 15 px Ryd( 2p) 0.00012 2.29194 130 H 15 py Ryd( 2p) 0.00031 2.62828 131 H 15 pz Ryd( 2p) 0.00010 2.19540 132 H 16 S Val( 1S) 0.69604 -0.08488 133 H 16 S Ryd( 2S) 0.00030 0.54916 134 H 16 px Ryd( 2p) 0.00010 2.18559 135 H 16 py Ryd( 2p) 0.00013 2.32261 136 H 16 pz Ryd( 2p) 0.00030 2.60697 137 P 17 S Cor( 1S) 2.00000 -76.43259 138 P 17 S Cor( 2S) 1.99889 -7.52051 139 P 17 S Val( 3S) 1.06651 -0.59822 140 P 17 S Ryd( 4S) 0.00055 0.33189 141 P 17 S Ryd( 6S) 0.00000 3.02942 142 P 17 S Ryd( 5S) 0.00000 0.70744 143 P 17 px Cor( 2p) 1.99984 -4.96192 144 P 17 px Val( 3p) 0.77022 -0.26043 145 P 17 px Ryd( 5p) 0.00161 0.22537 146 P 17 px Ryd( 4p) 0.00096 0.20452 147 P 17 py Cor( 2p) 1.99984 -4.96192 148 P 17 py Val( 3p) 0.77016 -0.26043 149 P 17 py Ryd( 5p) 0.00161 0.22540 150 P 17 py Ryd( 4p) 0.00096 0.20458 151 P 17 pz Cor( 2p) 1.99984 -4.96192 152 P 17 pz Val( 3p) 0.77020 -0.26049 153 P 17 pz Ryd( 5p) 0.00160 0.22533 154 P 17 pz Ryd( 4p) 0.00096 0.20457 155 P 17 dxy Ryd( 3d) 0.00971 0.83432 156 P 17 dxz Ryd( 3d) 0.01012 0.84803 157 P 17 dyz Ryd( 3d) 0.01011 0.84767 158 P 17 dx2y2 Ryd( 3d) 0.00675 0.73524 159 P 17 dz2 Ryd( 3d) 0.00634 0.72154 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 5 Population inversion found on atom C 9 Population inversion found on atom C 13 Population inversion found on atom P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05277 1.99949 5.04387 0.00942 7.05277 H 2 0.30317 0.00000 0.69600 0.00083 0.69683 H 3 0.30311 0.00000 0.69606 0.00083 0.69689 H 4 0.30317 0.00000 0.69600 0.00083 0.69683 C 5 -1.05288 1.99949 5.04398 0.00941 7.05288 H 6 0.30325 0.00000 0.69592 0.00083 0.69675 H 7 0.30320 0.00000 0.69597 0.00083 0.69680 H 8 0.30315 0.00000 0.69602 0.00083 0.69685 C 9 -1.05285 1.99949 5.04395 0.00941 7.05285 H 10 0.30319 0.00000 0.69598 0.00083 0.69681 H 11 0.30323 0.00000 0.69594 0.00083 0.69677 H 12 0.30316 0.00000 0.69601 0.00083 0.69684 C 13 -1.05274 1.99949 5.04383 0.00942 7.05274 H 14 0.30316 0.00000 0.69601 0.00083 0.69684 H 15 0.30314 0.00000 0.69603 0.00083 0.69686 H 16 0.30313 0.00000 0.69604 0.00083 0.69687 P 17 1.57321 9.99841 3.37709 0.05130 13.42679 ======================================================================= * Total * 1.00000 17.99636 31.90470 0.09894 50.00000 Natural Population -------------------------------------------------------- Core 17.99636 ( 99.9798% of 18) Valence 31.90470 ( 99.7022% of 32) Natural Minimal Basis 49.90106 ( 99.8021% of 50) Natural Rydberg Basis 0.09894 ( 0.1979% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.20)2p( 3.84) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.20)2p( 3.84) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.20)2p( 3.84) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.20)2p( 3.84) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.07)3p( 2.31)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 49.72853 0.27147 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 17.99636 ( 99.980% of 18) Valence Lewis 31.73217 ( 99.163% of 32) ================== ============================ Total Lewis 49.72853 ( 99.457% of 50) ----------------------------------------------------- Valence non-Lewis 0.22069 ( 0.441% of 50) Rydberg non-Lewis 0.05078 ( 0.102% of 50) ================== ============================ Total non-Lewis 0.27147 ( 0.543% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 65.03%) 0.8064* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.7117 -0.0073 -0.0018 -0.2197 -0.0110 -0.0006 0.4368 0.0165 0.0007 -0.0054 0.0123 -0.0035 0.0146 -0.0054 ( 34.97%) 0.5913* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0172 0.0077 -0.0144 2. (1.98382) BD ( 1) C 1 - H 3 ( 65.03%) 0.8064* C 1 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 -0.5133 -0.0045 0.0004 0.4835 -0.0126 -0.0019 0.4984 0.0164 0.0006 -0.0142 -0.0103 0.0105 -0.0028 -0.0034 ( 34.97%) 0.5914* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0142 -0.0104 -0.0160 3. (1.98382) BD ( 1) C 1 - H 4 ( 65.03%) 0.8064* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 -0.4205 -0.0047 0.0002 -0.7104 -0.0098 0.0003 -0.2533 0.0181 0.0020 0.0134 0.0072 0.0118 -0.0072 -0.0034 ( 34.97%) 0.5913* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0118 0.0203 0.0033 4. (1.98157) BD ( 1) C 1 - P 17 ( 58.42%) 0.7643* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0001 0.4880 0.0270 -0.0057 -0.0008 0.2291 -0.0041 0.0007 0.4608 -0.0084 0.0014 -0.7036 0.0127 -0.0021 0.0072 -0.0110 -0.0221 -0.0055 0.0143 ( 41.58%) 0.6448* P 17 s( 24.99%)p 2.97( 74.17%)d 0.03( 0.84%) 0.0000 0.0000 0.4999 -0.0003 0.0000 0.0000 0.0000 -0.2261 0.0020 0.0004 0.0000 -0.4553 0.0041 0.0007 -0.0001 0.6951 -0.0062 -0.0011 0.0221 -0.0336 -0.0678 -0.0167 0.0438 5. (1.98382) BD ( 1) C 5 - H 6 ( 65.04%) 0.8065* C 5 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.7059 0.0089 -0.0003 -0.2288 0.0184 0.0020 0.4415 0.0052 -0.0002 -0.0111 0.0141 -0.0071 0.0069 -0.0038 ( 34.96%) 0.5913* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0200 0.0026 -0.0125 6. (1.98382) BD ( 1) C 5 - H 7 ( 65.03%) 0.8064* C 5 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.2251 0.0101 0.0005 0.4514 0.0169 0.0008 -0.7008 0.0078 0.0018 0.0037 -0.0058 -0.0126 -0.0028 0.0148 ( 34.97%) 0.5913* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0077 -0.0148 0.0169 7. (1.98381) BD ( 1) C 5 - H 8 ( 65.03%) 0.8064* C 5 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 -0.5192 0.0117 0.0019 0.4744 0.0168 0.0007 0.5010 0.0051 -0.0004 -0.0103 -0.0144 0.0093 0.0057 -0.0014 ( 34.97%) 0.5913* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0114 -0.0154 -0.0140 8. (1.98158) BD ( 1) C 5 - P 17 ( 58.42%) 0.7643* C 5 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) -0.0001 -0.4881 -0.0270 0.0057 0.0008 0.4249 -0.0077 0.0013 0.7191 -0.0130 0.0022 0.2493 -0.0045 0.0007 -0.0208 -0.0072 -0.0122 0.0115 0.0113 ( 41.58%) 0.6448* P 17 s( 25.01%)p 2.97( 74.15%)d 0.03( 0.84%) 0.0000 0.0000 -0.5001 0.0003 0.0000 0.0000 0.0000 -0.4200 0.0037 0.0007 0.0001 -0.7103 0.0064 0.0011 0.0000 -0.2462 0.0022 0.0004 -0.0639 -0.0222 -0.0374 0.0351 0.0346 9. (1.98383) BD ( 1) C 9 - H 10 ( 65.03%) 0.8064* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.2327 -0.0183 -0.0020 0.4563 0.0045 -0.0003 -0.6952 -0.0095 0.0003 0.0076 -0.0109 -0.0144 -0.0005 0.0071 ( 34.97%) 0.5913* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0028 -0.0127 0.0199 10. (1.98383) BD ( 1) C 9 - H 11 ( 65.04%) 0.8064* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 -0.4166 -0.0168 -0.0008 -0.7158 0.0072 0.0018 -0.2441 -0.0105 -0.0005 0.0115 0.0037 0.0065 -0.0124 -0.0096 ( 34.96%) 0.5913* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0139 0.0174 0.0083 11. (1.98381) BD ( 1) C 9 - H 12 ( 65.03%) 0.8064* C 9 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.04%) -0.0001 0.5033 -0.0096 0.0013 0.0002 -0.5092 -0.0166 -0.0006 0.4776 0.0045 -0.0004 0.5081 -0.0122 -0.0019 -0.0097 -0.0112 0.0136 -0.0004 0.0053 ( 34.97%) 0.5913* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0163 -0.0133 -0.0111 12. (1.98157) BD ( 1) C 9 - P 17 ( 58.42%) 0.7643* C 9 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0001 0.4881 0.0270 -0.0057 -0.0008 0.7151 -0.0129 0.0021 -0.2249 0.0041 -0.0007 0.4449 -0.0081 0.0013 -0.0110 0.0217 -0.0068 0.0157 -0.0033 ( 41.58%) 0.6448* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0000 0.5000 -0.0003 0.0000 0.0000 0.0001 -0.7062 0.0063 0.0011 0.0000 0.2220 -0.0020 -0.0004 0.0000 -0.4398 0.0039 0.0007 -0.0336 0.0665 -0.0209 0.0481 -0.0100 13. (1.98381) BD ( 1) C 13 - H 14 ( 65.03%) 0.8064* C 13 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.7059 0.0113 -0.0001 -0.2192 -0.0115 -0.0007 0.4465 -0.0136 -0.0019 -0.0054 0.0170 -0.0031 0.0099 0.0027 ( 34.97%) 0.5913* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0205 0.0078 -0.0092 14. (1.98383) BD ( 1) C 13 - H 15 ( 65.03%) 0.8064* C 13 s( 25.36%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5035 -0.0096 0.0013 0.0002 -0.4263 0.0139 0.0019 -0.7103 -0.0104 0.0002 -0.2433 -0.0121 -0.0007 0.0168 0.0035 0.0061 -0.0034 -0.0096 ( 34.97%) 0.5913* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0086 0.0204 0.0085 15. (1.98383) BD ( 1) C 13 - H 16 ( 65.03%) 0.8064* C 13 s( 25.36%)p 2.94( 74.60%)d 0.00( 0.04%) -0.0001 0.5034 -0.0096 0.0013 0.0002 0.2232 0.0124 0.0007 0.4614 -0.0131 -0.0019 -0.6949 -0.0110 0.0001 0.0031 -0.0053 -0.0172 -0.0076 0.0066 ( 34.97%) 0.5913* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0081 -0.0097 0.0201 16. (1.98157) BD ( 1) C 13 - P 17 ( 58.42%) 0.7643* C 13 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.09%) -0.0001 -0.4879 -0.0270 0.0057 0.0008 0.5187 -0.0094 0.0016 -0.4831 0.0087 -0.0014 -0.5075 0.0092 -0.0015 0.0171 0.0180 -0.0167 -0.0012 -0.0002 ( 41.58%) 0.6448* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0000 -0.5000 0.0003 0.0000 0.0000 0.0000 -0.5123 0.0046 0.0008 0.0000 0.4771 -0.0043 -0.0008 0.0000 0.5014 -0.0045 -0.0008 0.0524 0.0550 -0.0512 -0.0037 -0.0008 17. (1.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 18. (1.99949) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 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 19. (1.99949) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99949) CR ( 1) C 13 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 22. (1.99889) CR ( 2) P 17 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99984) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99984) 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 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99984) 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 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00106) RY*( 1) C 1 s( 64.45%)p 0.49( 31.32%)d 0.07( 4.22%) 0.0000 -0.0210 0.7546 0.2718 0.0271 -0.0071 -0.1454 0.0206 -0.0143 -0.2908 0.0417 0.0219 0.4479 -0.0634 0.0498 -0.0753 -0.1521 -0.0378 0.0976 27. (0.00070) RY*( 2) C 1 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 0.0000 0.0000 0.0006 0.0004 -0.0001 0.0065 0.8346 0.0325 -0.0035 -0.4447 -0.0175 -0.0001 -0.0191 -0.0011 0.0515 -0.2753 0.1535 0.0410 0.0162 28. (0.00070) RY*( 3) C 1 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 0.0000 0.0000 0.0015 0.0006 0.0000 -0.0029 -0.3693 -0.0145 -0.0052 -0.6693 -0.0261 -0.0043 -0.5571 -0.0220 -0.2151 0.0046 0.0245 0.1297 0.2004 29. (0.00023) RY*( 4) C 1 s( 22.78%)p 2.68( 60.97%)d 0.71( 16.25%) 0.0000 0.0268 0.3012 0.3685 -0.0226 -0.0059 0.1807 -0.0963 -0.0118 0.3638 -0.1955 0.0180 -0.5553 0.2973 0.0969 -0.1480 -0.2979 -0.0735 0.1925 30. (0.00016) RY*( 5) C 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0004 0.0002 0.0001 0.0000 0.0003 0.0026 0.0012 -0.0503 0.8311 0.0008 -0.0339 0.5448 -0.0097 -0.0044 -0.0405 -0.0366 -0.0751 31. (0.00016) RY*( 6) C 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0014 0.0584 -0.9589 0.0002 -0.0085 0.1453 -0.0003 0.0127 -0.2171 -0.0416 0.0513 -0.0043 -0.0575 0.0321 32. (0.00009) RY*( 7) C 1 s( 48.42%)p 1.06( 51.26%)d 0.01( 0.31%) 33. (0.00000) RY*( 8) C 1 s( 52.10%)p 0.92( 47.86%)d 0.00( 0.04%) 34. (0.00000) RY*( 9) C 1 s( 97.47%)p 0.03( 2.51%)d 0.00( 0.01%) 35. (0.00000) RY*(10) C 1 s( 0.85%)p 6.74( 5.72%)d99.99( 93.43%) 36. (0.00001) RY*(11) C 1 s( 1.80%)p 4.86( 8.76%)d49.67( 89.44%) 37. (0.00000) RY*(12) C 1 s( 8.92%)p 0.67( 5.96%)d 9.55( 85.13%) 38. (0.00000) RY*(13) C 1 s( 0.37%)p 6.70( 2.47%)d99.99( 97.17%) 39. (0.00001) RY*(14) C 1 s( 2.90%)p 2.02( 5.86%)d31.50( 91.24%) 40. (0.00030) RY*( 1) H 2 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0706 0.0291 -0.0561 41. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 44. (0.00030) RY*( 1) H 3 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0570 -0.0423 -0.0631 45. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 3 s( 0.95%)p99.99( 99.05%) 48. (0.00030) RY*( 1) H 4 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0477 0.0804 0.0157 49. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 4 s( 0.95%)p99.99( 99.05%) 52. (0.00106) RY*( 1) C 5 s( 64.47%)p 0.49( 31.30%)d 0.07( 4.23%) 0.0000 -0.0210 0.7547 0.2720 0.0272 0.0132 0.2692 -0.0385 0.0224 0.4567 -0.0649 0.0078 0.1582 -0.0226 0.1434 0.0497 0.0840 -0.0786 -0.0776 53. (0.00070) RY*( 2) C 5 s( 0.00%)p 1.00( 89.63%)d 0.12( 10.37%) 0.0000 0.0000 0.0004 0.0003 0.0000 0.0063 0.8109 0.0316 -0.0038 -0.4866 -0.0195 0.0002 0.0230 0.0016 -0.1040 -0.1891 0.0980 -0.2176 0.0138 54. (0.00070) RY*( 3) C 5 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.1580 -0.0070 -0.0017 -0.2206 -0.0080 0.0070 0.9061 0.0354 0.1344 -0.1233 -0.2536 -0.0731 -0.0311 55. (0.00023) RY*( 4) C 5 s( 22.76%)p 2.68( 60.98%)d 0.71( 16.26%) 0.0000 0.0268 0.3010 0.3685 -0.0225 0.0108 -0.3355 0.1800 0.0184 -0.5677 0.3038 0.0064 -0.1967 0.1054 0.2809 0.0972 0.1649 -0.1546 -0.1521 56. (0.00016) RY*( 5) C 5 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0004 -0.0002 0.0001 -0.0013 0.0519 -0.8552 0.0008 -0.0312 0.5061 0.0000 -0.0009 -0.0027 0.0465 -0.0081 0.0038 0.0805 0.0034 57. (0.00016) RY*( 6) C 5 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 -0.0001 0.0003 -0.0001 -0.0002 0.0086 -0.1469 -0.0004 0.0152 -0.2433 0.0014 -0.0579 0.9523 0.0052 -0.0351 -0.0522 -0.0006 -0.0689 58. (0.00009) RY*( 7) C 5 s( 48.42%)p 1.06( 51.27%)d 0.01( 0.32%) 59. (0.00000) RY*( 8) C 5 s( 51.88%)p 0.93( 48.07%)d 0.00( 0.06%) 60. (0.00000) RY*( 9) C 5 s( 97.54%)p 0.03( 2.44%)d 0.00( 0.02%) 61. (0.00000) RY*(10) C 5 s( 8.02%)p 0.78( 6.26%)d10.69( 85.72%) 62. (0.00000) RY*(11) C 5 s( 0.75%)p 7.78( 5.86%)d99.99( 93.39%) 63. (0.00001) RY*(12) C 5 s( 2.43%)p 3.51( 8.52%)d36.70( 89.06%) 64. (0.00001) RY*(13) C 5 s( 2.04%)p 3.27( 6.69%)d44.64( 91.27%) 65. (0.00000) RY*(14) C 5 s( 1.74%)p 0.74( 1.28%)d55.65( 96.97%) 66. (0.00030) RY*( 1) H 6 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0796 0.0144 -0.0493 67. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 68. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 6 s( 0.95%)p99.99( 99.05%) 70. (0.00030) RY*( 1) H 7 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0288 -0.0585 0.0688 71. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.95%)p99.99( 99.05%) 74. (0.00030) RY*( 1) H 8 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0470 -0.0612 -0.0552 75. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.95%)p99.99( 99.05%) 78. (0.00106) RY*( 1) C 9 s( 64.47%)p 0.49( 31.30%)d 0.07( 4.23%) 0.0000 -0.0210 0.7547 0.2719 0.0271 -0.0222 -0.4523 0.0647 0.0070 0.1437 -0.0202 -0.0139 -0.2843 0.0400 -0.0753 0.1490 -0.0463 0.1084 -0.0229 79. (0.00070) RY*( 2) C 9 s( 0.00%)p 1.00( 89.64%)d 0.12( 10.36%) 0.0000 0.0000 0.0010 0.0005 0.0000 -0.0022 -0.2829 -0.0106 -0.0070 -0.9027 -0.0352 0.0000 -0.0035 -0.0006 -0.2271 -0.1115 -0.1719 -0.0623 0.0789 80. (0.00070) RY*( 3) C 9 s( 0.00%)p 1.00( 89.62%)d 0.12( 10.38%) 0.0000 0.0000 0.0017 0.0007 0.0001 -0.0036 -0.4629 -0.0183 0.0011 0.1421 0.0055 0.0063 0.8126 0.0317 0.1447 0.1249 -0.1521 -0.0983 0.1856 81. (0.00023) RY*( 4) C 9 s( 22.76%)p 2.68( 60.98%)d 0.71( 16.26%) 0.0000 0.0268 0.3009 0.3686 -0.0226 -0.0182 0.5644 -0.3027 0.0057 -0.1775 0.0946 -0.0113 0.3512 -0.1879 -0.1479 0.2924 -0.0921 0.2117 -0.0438 82. (0.00016) RY*( 5) C 9 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0005 -0.0002 0.0001 0.0004 -0.0172 0.2932 0.0014 -0.0577 0.9495 0.0000 0.0000 0.0088 0.0557 -0.0034 0.0344 0.0631 0.0212 83. (0.00016) RY*( 6) C 9 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 -0.0001 0.0003 0.0001 0.0007 -0.0293 0.4871 -0.0002 0.0090 -0.1425 -0.0013 0.0522 -0.8544 -0.0021 -0.0414 -0.0152 0.0337 -0.0754 84. (0.00009) RY*( 7) C 9 s( 48.42%)p 1.06( 51.27%)d 0.01( 0.31%) 85. (0.00000) RY*( 8) C 9 s( 52.42%)p 0.91( 47.49%)d 0.00( 0.09%) 86. (0.00000) RY*( 9) C 9 s( 97.10%)p 0.03( 2.87%)d 0.00( 0.03%) 87. (0.00001) RY*(10) C 9 s( 1.86%)p 4.61( 8.56%)d48.22( 89.58%) 88. (0.00000) RY*(11) C 9 s( 8.69%)p 0.74( 6.41%)d 9.77( 84.90%) 89. (0.00000) RY*(12) C 9 s( 0.66%)p 8.81( 5.80%)d99.99( 93.54%) 90. (0.00000) RY*(13) C 9 s( 3.51%)p 0.99( 3.48%)d26.50( 93.01%) 91. (0.00001) RY*(14) C 9 s( 0.17%)p26.62( 4.49%)d99.99( 95.34%) 92. (0.00030) RY*( 1) H 10 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0135 -0.0509 0.0787 93. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 10 s( 0.95%)p99.99( 99.05%) 96. (0.00030) RY*( 1) H 11 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0529 0.0719 0.0319 97. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 11 s( 0.95%)p99.99( 99.05%) 100. (0.00030) RY*( 1) H 12 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0634 -0.0538 -0.0457 101. (0.00008) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 12 s( 0.95%)p99.99( 99.05%) 104. (0.00106) RY*( 1) C 13 s( 64.45%)p 0.49( 31.33%)d 0.07( 4.22%) 0.0000 -0.0210 0.7545 0.2721 0.0272 0.0161 0.3287 -0.0469 -0.0150 -0.3051 0.0437 -0.0158 -0.3243 0.0459 -0.1177 -0.1229 0.1149 0.0084 0.0012 105. (0.00070) RY*( 2) C 13 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 0.0000 0.0000 0.0006 0.0003 0.0000 -0.0049 -0.6372 -0.0250 -0.0054 -0.6989 -0.0276 0.0001 0.0132 0.0007 -0.0678 -0.1011 -0.1940 0.2132 0.0771 106. (0.00070) RY*( 3) C 13 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 0.0000 -0.0001 0.0019 0.0009 0.0001 0.0032 0.4153 0.0164 -0.0029 -0.3640 -0.0139 0.0059 0.7679 0.0302 0.1656 -0.1550 0.0071 -0.0901 0.2104 107. (0.00023) RY*( 4) C 13 s( 22.79%)p 2.68( 60.96%)d 0.71( 16.25%) 0.0000 0.0269 0.3014 0.3685 -0.0225 0.0132 -0.4095 0.2189 -0.0123 0.3814 -0.2040 -0.0130 0.4007 -0.2142 -0.2301 -0.2420 0.2253 0.0163 0.0036 108. (0.00016) RY*( 5) C 13 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0010 0.0418 -0.6816 -0.0011 0.0440 -0.7232 0.0000 0.0006 -0.0082 0.0275 -0.0390 -0.0191 0.0755 -0.0195 109. (0.00016) RY*( 6) C 13 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0004 -0.0004 0.0001 -0.0006 0.0251 -0.4166 0.0006 -0.0245 0.4017 -0.0012 0.0493 -0.8079 -0.0342 -0.0018 -0.0346 -0.0176 -0.0777 110. (0.00009) RY*( 7) C 13 s( 48.48%)p 1.06( 51.21%)d 0.01( 0.32%) 111. (0.00000) RY*( 8) C 13 s( 51.87%)p 0.92( 47.97%)d 0.00( 0.16%) 112. (0.00000) RY*( 9) C 13 s( 97.87%)p 0.02( 2.11%)d 0.00( 0.02%) 113. (0.00000) RY*(10) C 13 s( 4.66%)p 1.14( 5.31%)d19.31( 90.02%) 114. (0.00000) RY*(11) C 13 s( 5.77%)p 1.11( 6.38%)d15.22( 87.84%) 115. (0.00000) RY*(12) C 13 s( 4.14%)p 1.52( 6.29%)d21.66( 89.58%) 116. (0.00001) RY*(13) C 13 s( 0.03%)p99.99( 5.72%)d99.99( 94.25%) 117. (0.00001) RY*(14) C 13 s( 0.00%)p 1.00( 5.41%)d17.49( 94.59%) 118. (0.00030) RY*( 1) H 14 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0816 0.0297 -0.0383 119. (0.00008) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 120. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 121. (0.00000) RY*( 4) H 14 s( 0.95%)p99.99( 99.05%) 122. (0.00030) RY*( 1) H 15 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 0.0364 0.0808 0.0339 123. (0.00008) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 124. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 125. (0.00000) RY*( 4) H 15 s( 0.95%)p99.99( 99.05%) 126. (0.00030) RY*( 1) H 16 s( 99.10%)p 0.01( 0.90%) -0.0027 0.9955 -0.0315 -0.0396 0.0803 127. (0.00008) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 128. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 129. (0.00000) RY*( 4) H 16 s( 0.95%)p99.99( 99.05%) 130. (0.00684) RY*( 1) P 17 s( 0.00%)p 1.00( 23.18%)d 3.31( 76.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 -0.1388 -0.0411 0.0000 -0.0536 -0.2483 -0.0735 0.0000 -0.0758 -0.3513 -0.1040 0.7561 0.0538 -0.0378 -0.4288 -0.0911 131. (0.00684) RY*( 2) P 17 s( 0.00%)p 1.00( 23.18%)d 3.31( 76.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0569 0.2639 0.0779 0.0000 -0.0735 -0.3408 -0.1009 0.0000 0.0295 0.1366 0.0407 0.0595 0.7847 -0.0350 0.2656 -0.2778 132. (0.00684) RY*( 3) P 17 s( 0.00%)p 1.00( 23.18%)d 3.31( 76.82%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0733 0.3400 0.1006 0.0000 0.0352 0.1631 0.0485 0.0000 -0.0538 -0.2495 -0.0740 0.0553 0.0580 -0.7861 0.0961 0.3667 133. (0.00427) 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 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0002 0.4864 -0.3081 0.1082 0.8104 -0.0049 134. (0.00427) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0003 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0001 0.1032 0.3090 0.4246 0.0040 0.8448 135. (0.00106) RY*( 6) P 17 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0018 0.0000 0.0000 0.0024 -0.0044 0.0000 0.0080 -0.4577 0.8834 -0.0684 0.0187 0.0519 0.0409 -0.0249 136. (0.00106) RY*( 7) P 17 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0080 0.4574 -0.8836 0.0000 0.0000 -0.0015 0.0030 0.0000 0.0000 0.0008 -0.0018 0.0176 -0.0558 0.0684 -0.0412 -0.0159 137. (0.00106) RY*( 8) P 17 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0007 0.0000 -0.0001 0.0000 0.0000 -0.0016 0.0029 0.0000 0.0080 -0.4575 0.8835 0.0000 0.0000 -0.0022 0.0045 -0.0506 -0.0684 -0.0268 0.0085 0.0447 138. (0.00055) RY*( 9) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0006 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0007 0.0000 0.0000 0.0005 -0.0005 0.0000 0.0000 0.0002 -0.0002 0.0000 0.0002 0.0001 -0.0001 -0.0002 139. (0.00007) RY*(10) P 17 s( 0.00%)p 1.00( 78.94%)d 0.27( 21.06%) 140. (0.00007) RY*(11) P 17 s( 0.00%)p 1.00( 78.94%)d 0.27( 21.06%) 141. (0.00007) RY*(12) P 17 s( 0.00%)p 1.00( 78.95%)d 0.27( 21.05%) 142. (0.00000) RY*(13) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 143. (0.00000) RY*(14) P 17 s(100.00%) 144. (0.00415) BD*( 1) C 1 - H 2 ( 34.97%) 0.5913* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.7117 0.0073 0.0018 0.2197 0.0110 0.0006 -0.4368 -0.0165 -0.0007 0.0054 -0.0123 0.0035 -0.0146 0.0054 ( 65.03%) -0.8064* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0172 -0.0077 0.0144 145. (0.00415) BD*( 1) C 1 - H 3 ( 34.97%) 0.5914* C 1 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 0.5133 0.0045 -0.0004 -0.4835 0.0126 0.0019 -0.4984 -0.0164 -0.0006 0.0142 0.0103 -0.0105 0.0028 0.0034 ( 65.03%) -0.8064* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0142 0.0104 0.0160 146. (0.00415) BD*( 1) C 1 - H 4 ( 34.97%) 0.5913* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 0.4205 0.0047 -0.0002 0.7104 0.0098 -0.0003 0.2533 -0.0181 -0.0020 -0.0134 -0.0072 -0.0118 0.0072 0.0034 ( 65.03%) -0.8064* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0118 -0.0203 -0.0033 147. (0.04271) BD*( 1) C 1 - P 17 ( 41.58%) 0.6448* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) -0.0001 -0.4880 -0.0270 0.0057 0.0008 -0.2291 0.0041 -0.0007 -0.4608 0.0084 -0.0014 0.7036 -0.0127 0.0021 -0.0072 0.0110 0.0221 0.0055 -0.0143 ( 58.42%) -0.7643* P 17 s( 24.99%)p 2.97( 74.17%)d 0.03( 0.84%) 0.0000 0.0000 -0.4999 0.0003 0.0000 0.0000 0.0000 0.2261 -0.0020 -0.0004 0.0000 0.4553 -0.0041 -0.0007 0.0001 -0.6951 0.0062 0.0011 -0.0221 0.0336 0.0678 0.0167 -0.0438 148. (0.00416) BD*( 1) C 5 - H 6 ( 34.96%) 0.5913* C 5 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.7059 -0.0089 0.0003 0.2288 -0.0184 -0.0020 -0.4415 -0.0052 0.0002 0.0111 -0.0141 0.0071 -0.0069 0.0038 ( 65.04%) -0.8065* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0200 -0.0026 0.0125 149. (0.00416) BD*( 1) C 5 - H 7 ( 34.97%) 0.5913* C 5 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.2251 -0.0101 -0.0005 -0.4514 -0.0169 -0.0008 0.7008 -0.0078 -0.0018 -0.0037 0.0058 0.0126 0.0028 -0.0148 ( 65.03%) -0.8064* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0077 0.0148 -0.0169 150. (0.00415) BD*( 1) C 5 - H 8 ( 34.97%) 0.5913* C 5 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 0.5192 -0.0117 -0.0019 -0.4744 -0.0168 -0.0007 -0.5010 -0.0051 0.0004 0.0103 0.0144 -0.0093 -0.0057 0.0014 ( 65.03%) -0.8064* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0114 0.0154 0.0140 151. (0.04270) BD*( 1) C 5 - P 17 ( 41.58%) 0.6448* C 5 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0001 0.4881 0.0270 -0.0057 -0.0008 -0.4249 0.0077 -0.0013 -0.7191 0.0130 -0.0022 -0.2493 0.0045 -0.0007 0.0208 0.0072 0.0122 -0.0115 -0.0113 ( 58.42%) -0.7643* P 17 s( 25.01%)p 2.97( 74.15%)d 0.03( 0.84%) 0.0000 0.0000 0.5001 -0.0003 0.0000 0.0000 0.0000 0.4200 -0.0037 -0.0007 -0.0001 0.7103 -0.0064 -0.0011 0.0000 0.2462 -0.0022 -0.0004 0.0639 0.0222 0.0374 -0.0351 -0.0346 152. (0.00415) BD*( 1) C 9 - H 10 ( 34.97%) 0.5913* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.2327 0.0183 0.0020 -0.4563 -0.0045 0.0003 0.6952 0.0095 -0.0003 -0.0076 0.0109 0.0144 0.0005 -0.0071 ( 65.03%) -0.8064* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0028 0.0127 -0.0199 153. (0.00415) BD*( 1) C 9 - H 11 ( 34.96%) 0.5913* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 0.4166 0.0168 0.0008 0.7158 -0.0072 -0.0018 0.2441 0.0105 0.0005 -0.0115 -0.0037 -0.0065 0.0124 0.0096 ( 65.04%) -0.8064* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0139 -0.0174 -0.0083 154. (0.00415) BD*( 1) C 9 - H 12 ( 34.97%) 0.5913* C 9 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.04%) 0.0001 -0.5033 0.0096 -0.0013 -0.0002 0.5092 0.0166 0.0006 -0.4776 -0.0045 0.0004 -0.5081 0.0122 0.0019 0.0097 0.0112 -0.0136 0.0004 -0.0053 ( 65.03%) -0.8064* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0163 0.0133 0.0111 155. (0.04271) BD*( 1) C 9 - P 17 ( 41.58%) 0.6448* C 9 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) -0.0001 -0.4881 -0.0270 0.0057 0.0008 -0.7151 0.0129 -0.0021 0.2249 -0.0041 0.0007 -0.4449 0.0081 -0.0013 0.0110 -0.0217 0.0068 -0.0157 0.0033 ( 58.42%) -0.7643* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0000 -0.5000 0.0003 0.0000 0.0000 -0.0001 0.7062 -0.0063 -0.0011 0.0000 -0.2220 0.0020 0.0004 0.0000 0.4398 -0.0039 -0.0007 0.0336 -0.0665 0.0209 -0.0481 0.0100 156. (0.00415) BD*( 1) C 13 - H 14 ( 34.97%) 0.5913* C 13 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.7059 -0.0113 0.0001 0.2192 0.0115 0.0007 -0.4465 0.0136 0.0019 0.0054 -0.0170 0.0031 -0.0099 -0.0027 ( 65.03%) -0.8064* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0205 -0.0078 0.0092 157. (0.00415) BD*( 1) C 13 - H 15 ( 34.97%) 0.5913* C 13 s( 25.36%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5035 0.0096 -0.0013 -0.0002 0.4263 -0.0139 -0.0019 0.7103 0.0104 -0.0002 0.2433 0.0121 0.0007 -0.0168 -0.0035 -0.0061 0.0034 0.0096 ( 65.03%) -0.8064* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0086 -0.0204 -0.0085 158. (0.00415) BD*( 1) C 13 - H 16 ( 34.97%) 0.5913* C 13 s( 25.36%)p 2.94( 74.60%)d 0.00( 0.04%) 0.0001 -0.5034 0.0096 -0.0013 -0.0002 -0.2232 -0.0124 -0.0007 -0.4614 0.0131 0.0019 0.6949 0.0110 -0.0001 -0.0031 0.0053 0.0172 0.0076 -0.0066 ( 65.03%) -0.8064* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0081 0.0097 -0.0201 159. (0.04273) BD*( 1) C 13 - P 17 ( 41.58%) 0.6448* C 13 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0001 0.4879 0.0270 -0.0057 -0.0008 -0.5187 0.0094 -0.0016 0.4831 -0.0087 0.0014 0.5075 -0.0092 0.0015 -0.0171 -0.0180 0.0167 0.0012 0.0002 ( 58.42%) -0.7643* P 17 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0000 0.5000 -0.0003 0.0000 0.0000 0.0000 0.5123 -0.0046 -0.0008 0.0000 -0.4771 0.0043 0.0008 0.0000 -0.5014 0.0045 0.0008 -0.0524 -0.0550 0.0512 0.0037 0.0008 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 ======================================================================================== None exceeding thresholds 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 /155. BD*( 1) C 9 - P 17 2.65 0.72 0.039 2. BD ( 1) C 1 - H 3 /159. BD*( 1) C 13 - P 17 2.66 0.72 0.039 3. BD ( 1) C 1 - H 4 /151. BD*( 1) C 5 - P 17 2.66 0.72 0.039 4. BD ( 1) C 1 - P 17 /149. BD*( 1) C 5 - H 7 1.15 1.05 0.031 4. BD ( 1) C 1 - P 17 /151. BD*( 1) C 5 - P 17 1.76 0.81 0.034 4. BD ( 1) C 1 - P 17 /152. BD*( 1) C 9 - H 10 1.15 1.05 0.031 4. BD ( 1) C 1 - P 17 /155. BD*( 1) C 9 - P 17 1.76 0.81 0.034 4. BD ( 1) C 1 - P 17 /158. BD*( 1) C 13 - H 16 1.15 1.05 0.031 4. BD ( 1) C 1 - P 17 /159. BD*( 1) C 13 - P 17 1.76 0.81 0.034 5. BD ( 1) C 5 - H 6 /155. BD*( 1) C 9 - P 17 2.66 0.72 0.039 6. BD ( 1) C 5 - H 7 /147. BD*( 1) C 1 - P 17 2.66 0.72 0.039 7. BD ( 1) C 5 - H 8 /159. BD*( 1) C 13 - P 17 2.66 0.72 0.039 8. BD ( 1) C 5 - P 17 /146. BD*( 1) C 1 - H 4 1.15 1.05 0.031 8. BD ( 1) C 5 - P 17 /147. BD*( 1) C 1 - P 17 1.76 0.81 0.034 8. BD ( 1) C 5 - P 17 /153. BD*( 1) C 9 - H 11 1.15 1.05 0.031 8. BD ( 1) C 5 - P 17 /155. BD*( 1) C 9 - P 17 1.76 0.81 0.034 8. BD ( 1) C 5 - P 17 /157. BD*( 1) C 13 - H 15 1.15 1.05 0.031 8. BD ( 1) C 5 - P 17 /159. BD*( 1) C 13 - P 17 1.77 0.81 0.034 9. BD ( 1) C 9 - H 10 /147. BD*( 1) C 1 - P 17 2.65 0.72 0.039 10. BD ( 1) C 9 - H 11 /151. BD*( 1) C 5 - P 17 2.65 0.72 0.039 11. BD ( 1) C 9 - H 12 /159. BD*( 1) C 13 - P 17 2.66 0.72 0.039 12. BD ( 1) C 9 - P 17 /144. BD*( 1) C 1 - H 2 1.15 1.05 0.031 12. BD ( 1) C 9 - P 17 /147. BD*( 1) C 1 - P 17 1.76 0.81 0.034 12. BD ( 1) C 9 - P 17 /148. BD*( 1) C 5 - H 6 1.15 1.05 0.031 12. BD ( 1) C 9 - P 17 /151. BD*( 1) C 5 - P 17 1.76 0.81 0.034 12. BD ( 1) C 9 - P 17 /156. BD*( 1) C 13 - H 14 1.15 1.05 0.031 12. BD ( 1) C 9 - P 17 /159. BD*( 1) C 13 - P 17 1.76 0.81 0.034 13. BD ( 1) C 13 - H 14 /155. BD*( 1) C 9 - P 17 2.66 0.72 0.039 14. BD ( 1) C 13 - H 15 /151. BD*( 1) C 5 - P 17 2.65 0.72 0.039 15. BD ( 1) C 13 - H 16 /147. BD*( 1) C 1 - P 17 2.65 0.72 0.039 16. BD ( 1) C 13 - P 17 /145. BD*( 1) C 1 - H 3 1.15 1.05 0.031 16. BD ( 1) C 13 - P 17 /147. BD*( 1) C 1 - P 17 1.76 0.81 0.034 16. BD ( 1) C 13 - P 17 /150. BD*( 1) C 5 - H 8 1.15 1.05 0.031 16. BD ( 1) C 13 - P 17 /151. BD*( 1) C 5 - P 17 1.77 0.81 0.034 16. BD ( 1) C 13 - P 17 /154. BD*( 1) C 9 - H 12 1.15 1.05 0.031 16. BD ( 1) C 13 - P 17 /155. BD*( 1) C 9 - P 17 1.77 0.81 0.034 17. CR ( 1) C 1 / 40. RY*( 1) H 2 0.52 10.84 0.067 17. CR ( 1) C 1 / 44. RY*( 1) H 3 0.52 10.84 0.067 17. CR ( 1) C 1 / 48. RY*( 1) H 4 0.52 10.84 0.067 17. CR ( 1) C 1 /135. RY*( 6) P 17 0.70 10.51 0.077 18. CR ( 1) C 5 / 66. RY*( 1) H 6 0.52 10.84 0.067 18. CR ( 1) C 5 / 70. RY*( 1) H 7 0.52 10.84 0.067 18. CR ( 1) C 5 / 74. RY*( 1) H 8 0.52 10.84 0.067 18. CR ( 1) C 5 /137. RY*( 8) P 17 0.73 10.51 0.078 19. CR ( 1) C 9 / 92. RY*( 1) H 10 0.52 10.84 0.067 19. CR ( 1) C 9 / 96. RY*( 1) H 11 0.52 10.84 0.067 19. CR ( 1) C 9 /100. RY*( 1) H 12 0.52 10.84 0.067 19. CR ( 1) C 9 /136. RY*( 7) P 17 0.72 10.51 0.078 20. CR ( 1) C 13 /118. RY*( 1) H 14 0.52 10.84 0.067 20. CR ( 1) C 13 /122. RY*( 1) H 15 0.52 10.84 0.067 20. CR ( 1) C 13 /126. RY*( 1) H 16 0.52 10.84 0.067 22. CR ( 2) P 17 / 29. RY*( 4) C 1 0.52 8.02 0.058 22. CR ( 2) P 17 / 55. RY*( 4) C 5 0.52 8.02 0.058 22. CR ( 2) P 17 / 81. RY*( 4) C 9 0.52 8.02 0.058 22. CR ( 2) P 17 /107. RY*( 4) C 13 0.52 8.02 0.058 22. CR ( 2) P 17 /147. BD*( 1) C 1 - P 17 0.79 7.55 0.069 22. CR ( 2) P 17 /151. BD*( 1) C 5 - P 17 0.79 7.55 0.070 22. CR ( 2) P 17 /155. BD*( 1) C 9 - P 17 0.79 7.55 0.070 22. CR ( 2) P 17 /159. BD*( 1) C 13 - P 17 0.79 7.55 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 1.98384 -0.69579 155(v) 2. BD ( 1) C 1 - H 3 1.98382 -0.69580 159(v) 3. BD ( 1) C 1 - H 4 1.98382 -0.69580 151(v) 4. BD ( 1) C 1 - P 17 1.98157 -0.78794 155(g),159(g),151(g),149(v) 152(v),158(v) 5. BD ( 1) C 5 - H 6 1.98382 -0.69580 155(v) 6. BD ( 1) C 5 - H 7 1.98382 -0.69583 147(v) 7. BD ( 1) C 5 - H 8 1.98381 -0.69583 159(v) 8. BD ( 1) C 5 - P 17 1.98158 -0.78808 159(g),155(g),147(g),153(v) 157(v),146(v) 9. BD ( 1) C 9 - H 10 1.98383 -0.69580 147(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69581 151(v) 11. BD ( 1) C 9 - H 12 1.98381 -0.69579 159(v) 12. BD ( 1) C 9 - P 17 1.98157 -0.78802 159(g),147(g),151(g),148(v) 144(v),156(v) 13. BD ( 1) C 13 - H 14 1.98381 -0.69579 155(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69584 151(v) 15. BD ( 1) C 13 - H 16 1.98383 -0.69581 147(v) 16. BD ( 1) C 13 - P 17 1.98157 -0.78796 151(g),155(g),147(g),150(v) 145(v),154(v) 17. CR ( 1) C 1 1.99949 -10.25424 135(v),40(v),44(v),48(v) 18. CR ( 1) C 5 1.99949 -10.25426 137(v),66(v),70(v),74(v) 19. CR ( 1) C 9 1.99949 -10.25426 136(v),96(v),92(v),100(v) 20. CR ( 1) C 13 1.99949 -10.25422 122(v),118(v),126(v) 21. CR ( 1) P 17 2.00000 -76.43259 22. CR ( 2) P 17 1.99889 -7.52045 155(g),159(g),151(g),147(g) 55(v),107(v),81(v),29(v) 23. CR ( 3) P 17 1.99984 -4.96194 24. CR ( 4) P 17 1.99984 -4.96194 25. CR ( 5) P 17 1.99984 -4.96194 26. RY*( 1) C 1 0.00106 0.86397 27. RY*( 2) C 1 0.00070 0.70481 28. RY*( 3) C 1 0.00070 0.70469 29. RY*( 4) C 1 0.00023 0.50010 30. RY*( 5) C 1 0.00016 0.16965 31. RY*( 6) C 1 0.00016 0.16966 32. RY*( 7) C 1 0.00009 0.74248 33. RY*( 8) C 1 0.00000 0.29515 34. RY*( 9) C 1 0.00000 3.95004 35. RY*( 10) C 1 0.00000 2.04680 36. RY*( 11) C 1 0.00001 1.96614 37. RY*( 12) C 1 0.00000 1.78580 38. RY*( 13) C 1 0.00000 1.91009 39. RY*( 14) C 1 0.00001 1.69442 40. RY*( 1) H 2 0.00030 0.58474 41. RY*( 2) H 2 0.00008 2.12099 42. RY*( 3) H 2 0.00005 2.14266 43. RY*( 4) H 2 0.00000 2.81137 44. RY*( 1) H 3 0.00030 0.58483 45. RY*( 2) H 3 0.00008 2.12119 46. RY*( 3) H 3 0.00005 2.14256 47. RY*( 4) H 3 0.00000 2.81125 48. RY*( 1) H 4 0.00030 0.58478 49. RY*( 2) H 4 0.00008 2.12103 50. RY*( 3) H 4 0.00005 2.14264 51. RY*( 4) H 4 0.00000 2.81131 52. RY*( 1) C 5 0.00106 0.86396 53. RY*( 2) C 5 0.00070 0.70436 54. RY*( 3) C 5 0.00070 0.70477 55. RY*( 4) C 5 0.00023 0.50017 56. RY*( 5) C 5 0.00016 0.16964 57. RY*( 6) C 5 0.00016 0.16971 58. RY*( 7) C 5 0.00009 0.74260 59. RY*( 8) C 5 0.00000 0.29462 60. RY*( 9) C 5 0.00000 3.95025 61. RY*( 10) C 5 0.00000 1.78864 62. RY*( 11) C 5 0.00000 2.07136 63. RY*( 12) C 5 0.00001 1.94299 64. RY*( 13) C 5 0.00001 1.73328 65. RY*( 14) C 5 0.00000 1.86726 66. RY*( 1) H 6 0.00030 0.58476 67. RY*( 2) H 6 0.00008 2.12084 68. RY*( 3) H 6 0.00005 2.14267 69. RY*( 4) H 6 0.00000 2.81136 70. RY*( 1) H 7 0.00030 0.58473 71. RY*( 2) H 7 0.00008 2.12104 72. RY*( 3) H 7 0.00005 2.14255 73. RY*( 4) H 7 0.00000 2.81130 74. RY*( 1) H 8 0.00030 0.58476 75. RY*( 2) H 8 0.00008 2.12120 76. RY*( 3) H 8 0.00005 2.14257 77. RY*( 4) H 8 0.00000 2.81140 78. RY*( 1) C 9 0.00106 0.86396 79. RY*( 2) C 9 0.00070 0.70428 80. RY*( 3) C 9 0.00070 0.70454 81. RY*( 4) C 9 0.00023 0.50009 82. RY*( 5) C 9 0.00016 0.16974 83. RY*( 6) C 9 0.00016 0.16970 84. RY*( 7) C 9 0.00009 0.74269 85. RY*( 8) C 9 0.00000 0.29899 86. RY*( 9) C 9 0.00000 3.94075 87. RY*( 10) C 9 0.00001 1.93460 88. RY*( 11) C 9 0.00000 1.78503 89. RY*( 12) C 9 0.00000 2.07844 90. RY*( 13) C 9 0.00000 1.77051 91. RY*( 14) C 9 0.00001 1.84027 92. RY*( 1) H 10 0.00030 0.58473 93. RY*( 2) H 10 0.00008 2.12102 94. RY*( 3) H 10 0.00005 2.14253 95. RY*( 4) H 10 0.00000 2.81132 96. RY*( 1) H 11 0.00030 0.58478 97. RY*( 2) H 11 0.00008 2.12088 98. RY*( 3) H 11 0.00005 2.14264 99. RY*( 4) H 11 0.00000 2.81139 100. RY*( 1) H 12 0.00030 0.58483 101. RY*( 2) H 12 0.00008 2.12107 102. RY*( 3) H 12 0.00005 2.14261 103. RY*( 4) H 12 0.00000 2.81131 104. RY*( 1) C 13 0.00106 0.86393 105. RY*( 2) C 13 0.00070 0.70472 106. RY*( 3) C 13 0.00070 0.70470 107. RY*( 4) C 13 0.00023 0.50029 108. RY*( 5) C 13 0.00016 0.16957 109. RY*( 6) C 13 0.00016 0.16959 110. RY*( 7) C 13 0.00009 0.74267 111. RY*( 8) C 13 0.00000 0.29608 112. RY*( 9) C 13 0.00000 3.96350 113. RY*( 10) C 13 0.00000 1.91215 114. RY*( 11) C 13 0.00000 1.87884 115. RY*( 12) C 13 0.00000 1.92837 116. RY*( 13) C 13 0.00001 1.84434 117. RY*( 14) C 13 0.00001 1.82506 118. RY*( 1) H 14 0.00030 0.58486 119. RY*( 2) H 14 0.00008 2.12105 120. RY*( 3) H 14 0.00005 2.14266 121. RY*( 4) H 14 0.00000 2.81126 122. RY*( 1) H 15 0.00030 0.58476 123. RY*( 2) H 15 0.00008 2.12112 124. RY*( 3) H 15 0.00005 2.14268 125. RY*( 4) H 15 0.00000 2.81147 126. RY*( 1) H 16 0.00030 0.58480 127. RY*( 2) H 16 0.00008 2.12112 128. RY*( 3) H 16 0.00005 2.14254 129. RY*( 4) H 16 0.00000 2.81116 130. RY*( 1) P 17 0.00684 0.68728 131. RY*( 2) P 17 0.00684 0.68715 132. RY*( 3) P 17 0.00684 0.68718 133. RY*( 4) P 17 0.00427 0.65229 134. RY*( 5) P 17 0.00427 0.65225 135. RY*( 6) P 17 0.00106 0.25565 136. RY*( 7) P 17 0.00106 0.25565 137. RY*( 8) P 17 0.00106 0.25568 138. RY*( 9) P 17 0.00055 0.33189 139. RY*( 10) P 17 0.00007 0.35719 140. RY*( 11) P 17 0.00007 0.35713 141. RY*( 12) P 17 0.00007 0.35709 142. RY*( 13) P 17 0.00000 0.70745 143. RY*( 14) P 17 0.00000 3.02938 144. BD*( 1) C 1 - H 2 0.00415 0.26355 145. BD*( 1) C 1 - H 3 0.00415 0.26352 146. BD*( 1) C 1 - H 4 0.00415 0.26352 147. BD*( 1) C 1 - P 17 0.04271 0.02612 148. BD*( 1) C 5 - H 6 0.00416 0.26350 149. BD*( 1) C 5 - H 7 0.00416 0.26350 150. BD*( 1) C 5 - H 8 0.00415 0.26358 151. BD*( 1) C 5 - P 17 0.04270 0.02618 152. BD*( 1) C 9 - H 10 0.00415 0.26350 153. BD*( 1) C 9 - H 11 0.00415 0.26356 154. BD*( 1) C 9 - H 12 0.00415 0.26351 155. BD*( 1) C 9 - P 17 0.04271 0.02611 156. BD*( 1) C 13 - H 14 0.00415 0.26349 157. BD*( 1) C 13 - H 15 0.00415 0.26369 158. BD*( 1) C 13 - H 16 0.00415 0.26348 159. BD*( 1) C 13 - P 17 0.04273 0.02618 ------------------------------- Total Lewis 49.72853 ( 99.4571%) Valence non-Lewis 0.22069 ( 0.4414%) Rydberg non-Lewis 0.05078 ( 0.1016%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31+G(d,p)\C4H12P1(1+)\SCAN-USER-1\20- Nov-2012\0\\# rb3lyp/6-31+g(d,p) pop=nbo geom=connectivity\\[P(CH3)4] MO\\1,1\C,0,-0.47702845,-0.96034515,1.46595111\H,0,0.41443227,-1.24688 85,2.03081716\H,0,-1.12821527,-0.36090294,2.10820416\H,0,-1.01124056,- 1.86478472,1.16180709\C,0,0.88599976,1.49823661,0.51927604\H,0,1.78402 134,1.22560539,1.08065908\H,0,1.17867988,2.08172448,-0.35809003\H,0,0. 24111265,2.11048198,1.15567909\C,0,-1.4898453,0.46837354,-0.92763007\H ,0,-1.21186073,1.04769638,-1.81252914\H,0,-2.02993635,-0.42817024,-1.2 4445909\H,0,-2.14632623,1.07439846,-0.29705902\C,0,1.08082951,-1.00647 468,-1.05755208\H,0,1.98054626,-1.29278514,-0.50579704\H,0,0.55481635, -1.91126535,-1.37429211\H,0,1.37269,-0.4352027,-1.94321515\P,0,0.00010 315,0.00009006,-0.000133\\Version=EM64L-G09RevC.01\State=1-A\HF=-500.8 288273\RMSD=2.304e-09\Dipole=0.0000016,0.0002835,0.0000696\Quadrupole= 0.0029843,0.0000476,-0.0030318,0.001691,0.0021977,-0.0006472\PG=C01 [X (C4H12P1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 1.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 21:05:04 2012.