Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102673/Gau-23269.inp" -scrdir="/home/scan-user-1/run/102673/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23270. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311519.cx1b/rwf -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ PCH34 6-31g Energy ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.269 -0.73726 1.63846 H 1.11434 -0.2502 2.13195 H -0.62475 -0.61067 2.25537 H 0.48296 -1.80456 1.5362 C 1.49174 -0.21702 -1.01399 H 1.71208 -1.28166 -1.12961 H 1.33791 0.22425 -2.0024 H 2.34312 0.27282 -0.53381 C -1.40625 -0.81799 -0.80865 H -2.30849 -0.69189 -0.20415 H -1.57489 -0.37968 -1.79598 H -1.20063 -1.88566 -0.92329 C -0.35448 1.77227 0.1842 H 0.48694 2.27175 0.67197 H -0.51603 2.22409 -0.79821 H -1.25242 1.91139 0.79225 P -0.00001 0. -0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269000 -0.737257 1.638461 2 1 0 1.114336 -0.250200 2.131951 3 1 0 -0.624750 -0.610672 2.255365 4 1 0 0.482962 -1.804556 1.536196 5 6 0 1.491739 -0.217018 -1.013987 6 1 0 1.712077 -1.281659 -1.129607 7 1 0 1.337906 0.224254 -2.002401 8 1 0 2.343123 0.272818 -0.533808 9 6 0 -1.406254 -0.817985 -0.808647 10 1 0 -2.308492 -0.691888 -0.204145 11 1 0 -1.574886 -0.379683 -1.795982 12 1 0 -1.200625 -1.885659 -0.923288 13 6 0 -0.354479 1.772266 0.184204 14 1 0 0.486935 2.271745 0.671970 15 1 0 -0.516026 2.224087 -0.798205 16 1 0 -1.252415 1.911385 0.792253 17 15 0 -0.000012 0.000000 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093336 1.780335 0.000000 4 H 1.093328 1.780331 1.780334 0.000000 5 C 2.966685 3.168668 3.914480 3.168808 0.000000 6 H 3.168761 3.472602 4.167616 2.981719 1.093333 7 H 3.914453 4.167488 4.762110 4.167573 1.093320 8 H 3.168752 2.981566 4.167531 3.472837 1.093328 9 C 2.966704 3.914444 3.168895 3.168714 2.966764 10 H 3.168710 4.167515 2.981740 3.472612 3.914473 11 H 3.914483 4.762073 4.167676 4.167543 3.168938 12 H 3.168783 4.167524 3.472904 2.981628 3.168819 13 C 2.966698 3.168833 3.168777 3.914441 2.966721 14 H 3.167916 2.980836 3.471500 4.166909 3.169546 15 H 3.914481 4.167252 4.167969 4.762076 3.168071 16 H 3.169555 3.474011 2.982521 4.168117 3.914458 17 P 1.816748 2.418620 2.418684 2.418612 1.816734 6 7 8 9 10 6 H 0.000000 7 H 1.780322 0.000000 8 H 1.780335 1.780333 0.000000 9 C 3.168911 3.168868 3.914488 0.000000 10 H 4.167647 4.167644 4.762022 1.093324 0.000000 11 H 3.473002 2.981896 4.167689 1.093332 1.780336 12 H 2.981814 3.472803 4.167597 1.093322 1.780344 13 C 3.914487 3.168872 3.168745 2.966713 3.168759 14 H 4.168133 3.473994 2.982456 3.914438 4.167147 15 H 4.167076 2.981021 3.471612 3.169671 3.474011 16 H 4.762068 4.167285 4.167881 3.167966 2.980795 17 P 2.418644 2.418635 2.418600 1.816721 2.418564 11 12 13 14 15 11 H 0.000000 12 H 1.780345 0.000000 13 C 3.168819 3.914450 0.000000 14 H 4.167969 4.762007 1.093331 0.000000 15 H 2.982677 4.168253 1.093328 1.780342 0.000000 16 H 3.471590 4.166930 1.093328 1.780356 1.780339 17 P 2.418641 2.418591 1.816732 2.418580 2.418659 16 17 16 H 0.000000 17 P 2.418599 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 0.266774 -0.740451 1.637384 2 1 0 1.112470 -0.255471 2.132300 3 1 0 -0.627225 -0.613620 2.253877 4 1 0 0.479254 -1.807884 1.533442 5 6 0 1.492135 -0.217455 -1.013311 6 1 0 1.711005 -1.282216 -1.130599 7 1 0 1.339640 0.225731 -2.001075 8 1 0 2.343893 0.270318 -0.531697 9 6 0 -1.406873 -0.814551 -0.811033 10 1 0 -2.309352 -0.688175 -0.206949 11 1 0 -1.574172 -0.374315 -1.797734 12 1 0 -1.202718 -1.882326 -0.927357 13 6 0 -0.352029 1.772462 0.186990 14 1 0 0.489767 2.269880 0.676200 15 1 0 -0.512227 2.226199 -0.794757 16 1 0 -1.250190 1.911848 0.794646 17 15 0 -0.000012 0.000000 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079289 3.3078622 3.3078285 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6399781917 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827009907 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73299 -0.63370 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60224 -0.60223 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53925 -0.53925 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05122 Alpha virt. eigenvalues -- -0.04126 -0.04126 -0.03823 -0.03823 -0.03822 Alpha virt. eigenvalues -- 0.00634 0.00634 0.00634 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19719 0.19720 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29676 0.43576 0.43577 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46740 0.46741 0.47395 0.56971 Alpha virt. eigenvalues -- 0.56972 0.57679 0.57680 0.57681 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69739 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71601 0.71601 0.71602 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81601 0.81602 0.81602 1.09557 Alpha virt. eigenvalues -- 1.09560 1.09562 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30716 1.30716 1.50564 1.50568 Alpha virt. eigenvalues -- 1.50570 1.75088 1.85230 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87422 1.87422 1.88001 1.88002 Alpha virt. eigenvalues -- 1.88002 1.93266 1.93266 1.93266 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14679 2.14679 2.14680 Alpha virt. eigenvalues -- 2.19095 2.19095 2.19096 2.19398 2.19399 Alpha virt. eigenvalues -- 2.41953 2.47497 2.47498 2.47499 2.61130 Alpha virt. eigenvalues -- 2.61130 2.65360 2.65360 2.65360 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67378 2.95812 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24323 3.25153 3.25154 3.25154 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135733 0.377509 0.377510 0.377509 -0.032230 -0.001791 2 H 0.377509 0.484078 -0.016366 -0.016366 -0.001792 -0.000137 3 H 0.377510 -0.016366 0.484075 -0.016366 0.001666 0.000006 4 H 0.377509 -0.016366 -0.016366 0.484081 -0.001792 0.000785 5 C -0.032230 -0.001792 0.001666 -0.001792 5.135741 0.377508 6 H -0.001791 -0.000137 0.000006 0.000785 0.377508 0.484073 7 H 0.001666 0.000006 -0.000029 0.000006 0.377511 -0.016366 8 H -0.001792 0.000785 0.000006 -0.000137 0.377508 -0.016366 9 C -0.032229 0.001666 -0.001791 -0.001792 -0.032225 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000785 -0.001791 0.000784 13 C -0.032229 -0.001793 -0.001790 0.001666 -0.032228 0.001666 14 H -0.001797 0.000786 -0.000138 0.000006 -0.001787 0.000005 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001787 -0.000137 0.000783 0.000005 0.001666 -0.000029 17 P 0.345196 -0.021433 -0.021434 -0.021435 0.345199 -0.021433 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032229 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001791 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000785 5 C 0.377511 0.377508 -0.032225 0.001666 -0.001791 -0.001791 6 H -0.016366 -0.016366 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484068 -0.016365 -0.001791 0.000006 0.000784 -0.000137 8 H -0.016365 0.484073 0.001666 -0.000029 0.000006 0.000006 9 C -0.001791 0.001666 5.135731 0.377508 0.377512 0.377510 10 H 0.000006 -0.000029 0.377508 0.484074 -0.016365 -0.016365 11 H 0.000784 0.000006 0.377512 -0.016365 0.484066 -0.016364 12 H -0.000137 0.000006 0.377510 -0.016365 -0.016364 0.484071 13 C -0.001793 -0.001791 -0.032229 -0.001794 -0.001790 0.001666 14 H -0.000137 0.000783 0.001666 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001786 -0.000137 0.000783 0.000005 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021434 -0.021435 0.345198 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032229 -0.001797 0.001666 -0.001787 0.345196 2 H -0.001793 0.000786 0.000006 -0.000137 -0.021433 3 H -0.001790 -0.000138 0.000006 0.000783 -0.021434 4 H 0.001666 0.000006 -0.000029 0.000005 -0.021435 5 C -0.032228 -0.001787 -0.001796 0.001666 0.345199 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021433 7 H -0.001793 -0.000137 0.000786 0.000006 -0.021434 8 H -0.001791 0.000783 -0.000138 0.000006 -0.021435 9 C -0.032229 0.001666 -0.001786 -0.001797 0.345198 10 H -0.001794 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001790 0.000006 0.000783 -0.000138 -0.021436 12 H 0.001666 -0.000029 0.000005 0.000006 -0.021436 13 C 5.135734 0.377507 0.377511 0.377509 0.345200 14 H 0.377507 0.484078 -0.016365 -0.016364 -0.021436 15 H 0.377511 -0.016365 0.484067 -0.016365 -0.021434 16 H 0.377509 -0.016364 -0.016365 0.484074 -0.021435 17 P 0.345200 -0.021436 -0.021434 -0.021435 13.150883 Mulliken charges: 1 1 C -0.511016 2 H 0.193208 3 H 0.193211 4 H 0.193208 5 C -0.511031 6 H 0.193215 7 H 0.193215 8 H 0.193215 9 C -0.511024 10 H 0.193212 11 H 0.193218 12 H 0.193214 13 C -0.511023 14 H 0.193210 15 H 0.193215 16 H 0.193213 17 P 0.725542 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068610 5 C 0.068613 9 C 0.068620 13 C 0.068615 17 P 0.725542 Electronic spatial extent (au): = 603.2799 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2629 YY= -31.2633 ZZ= -31.2632 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0002 ZZ= -0.0001 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2175 YYY= 1.9848 ZZZ= 1.2137 XYY= -0.7848 XXY= -0.8312 XXZ= -1.6015 XZZ= 0.5673 YZZ= -1.1538 YYZ= 0.3863 XYZ= -0.4480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.0171 YYYY= -232.8152 ZZZZ= -237.5432 XXXY= 3.5468 XXXZ= -2.6544 YYYX= -3.2368 YYYZ= 2.0149 ZZZX= 0.8986 ZZZY= -6.3040 XXYY= -81.7438 XXZZ= -77.0069 YYZZ= -81.2014 XXYZ= 4.2880 YYXZ= 1.7547 ZZXY= -0.3111 N-N= 2.626399781917D+02 E-N=-1.693495737920D+03 KE= 4.978518322866D+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: PCH34 6-31g Energy 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) 1.99942 -10.25532 2 C 1 S Val( 2S) 1.20604 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00826 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.31519 -0.30334 6 C 1 px Ryd( 3p) 0.00091 0.50239 7 C 1 py Val( 2p) 1.29976 -0.30969 8 C 1 py Ryd( 3p) 0.00116 0.49663 9 C 1 pz Val( 2p) 1.23081 -0.33807 10 C 1 pz Ryd( 3p) 0.00231 0.47089 11 C 1 dxy Ryd( 3d) 0.00047 2.00316 12 C 1 dxz Ryd( 3d) 0.00047 2.16275 13 C 1 dyz Ryd( 3d) 0.00063 1.88096 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.24326 15 C 1 dz2 Ryd( 3d) 0.00077 1.93688 16 H 2 S Val( 1S) 0.70116 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00022 2.55838 19 H 2 py Ryd( 2p) 0.00010 2.27005 20 H 2 pz Ryd( 2p) 0.00016 2.26725 21 H 3 S Val( 1S) 0.70115 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00023 2.60365 24 H 3 py Ryd( 2p) 0.00006 2.14444 25 H 3 pz Ryd( 2p) 0.00020 2.34754 26 H 4 S Val( 1S) 0.70116 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00006 2.16652 29 H 4 py Ryd( 2p) 0.00033 2.80608 30 H 4 pz Ryd( 2p) 0.00009 2.12307 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00825 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.24551 -0.33203 36 C 5 px Ryd( 3p) 0.00207 0.47637 37 C 5 py Val( 2p) 1.31597 -0.30303 38 C 5 py Ryd( 3p) 0.00089 0.50267 39 C 5 pz Val( 2p) 1.28430 -0.31606 40 C 5 pz Ryd( 3p) 0.00142 0.49084 41 C 5 dxy Ryd( 3d) 0.00030 1.95806 42 C 5 dxz Ryd( 3d) 0.00104 2.03028 43 C 5 dyz Ryd( 3d) 0.00044 2.01621 44 C 5 dx2y2 Ryd( 3d) 0.00084 2.13711 45 C 5 dz2 Ryd( 3d) 0.00039 2.08534 46 H 6 S Val( 1S) 0.70115 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00010 2.15235 49 H 6 py Ryd( 2p) 0.00031 2.80249 50 H 6 pz Ryd( 2p) 0.00007 2.14079 51 H 7 S Val( 1S) 0.70115 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00008 2.13363 54 H 7 py Ryd( 2p) 0.00009 2.25368 55 H 7 pz Ryd( 2p) 0.00031 2.70836 56 H 8 S Val( 1S) 0.70115 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00027 2.55470 59 H 8 py Ryd( 2p) 0.00010 2.27779 60 H 8 pz Ryd( 2p) 0.00011 2.26317 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00824 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.25349 -0.32874 66 C 9 px Ryd( 3p) 0.00193 0.47934 67 C 9 py Val( 2p) 1.29604 -0.31122 68 C 9 py Ryd( 3p) 0.00123 0.49522 69 C 9 pz Val( 2p) 1.29624 -0.31115 70 C 9 pz Ryd( 3p) 0.00122 0.49531 71 C 9 dxy Ryd( 3d) 0.00062 1.87970 72 C 9 dxz Ryd( 3d) 0.00081 2.10208 73 C 9 dyz Ryd( 3d) 0.00053 1.98786 74 C 9 dx2y2 Ryd( 3d) 0.00057 2.17105 75 C 9 dz2 Ryd( 3d) 0.00047 2.08632 76 H 10 S Val( 1S) 0.70116 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00029 2.60861 79 H 10 py Ryd( 2p) 0.00006 2.14334 80 H 10 pz Ryd( 2p) 0.00013 2.34372 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00009 2.14208 84 H 11 py Ryd( 2p) 0.00010 2.24498 85 H 11 pz Ryd( 2p) 0.00030 2.70858 86 H 12 S Val( 1S) 0.70115 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00008 2.14595 89 H 12 py Ryd( 2p) 0.00034 2.80618 90 H 12 pz Ryd( 2p) 0.00006 2.14353 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20604 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00825 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.31349 -0.30404 96 C 13 px Ryd( 3p) 0.00094 0.50174 97 C 13 py Val( 2p) 1.21592 -0.34420 98 C 13 py Ryd( 3p) 0.00256 0.46533 99 C 13 pz Val( 2p) 1.31637 -0.30286 100 C 13 pz Ryd( 3p) 0.00089 0.50282 101 C 13 dxy Ryd( 3d) 0.00028 1.91642 102 C 13 dxz Ryd( 3d) 0.00070 2.23789 103 C 13 dyz Ryd( 3d) 0.00023 1.96068 104 C 13 dx2y2 Ryd( 3d) 0.00105 2.05051 105 C 13 dz2 Ryd( 3d) 0.00075 2.06150 106 H 14 S Val( 1S) 0.70115 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00021 2.54995 109 H 14 py Ryd( 2p) 0.00017 2.26543 110 H 14 pz Ryd( 2p) 0.00011 2.28026 111 H 15 S Val( 1S) 0.70115 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00006 2.15473 114 H 15 py Ryd( 2p) 0.00016 2.24058 115 H 15 pz Ryd( 2p) 0.00027 2.70033 116 H 16 S Val( 1S) 0.70115 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00024 2.61195 119 H 16 py Ryd( 2p) 0.00011 2.12755 120 H 16 pz Ryd( 2p) 0.00014 2.35615 121 P 17 S Cor( 1S) 2.00000 -76.49199 122 P 17 S Cor( 2S) 1.99865 -7.46635 123 P 17 S Val( 3S) 1.03727 -0.56904 124 P 17 S Ryd( 4S) 0.00204 0.50121 125 P 17 S Ryd( 5S) 0.00000 3.25231 126 P 17 px Cor( 2p) 1.99983 -4.96021 127 P 17 px Val( 3p) 0.75046 -0.24751 128 P 17 px Ryd( 4p) 0.00056 0.22893 129 P 17 py Cor( 2p) 1.99983 -4.96021 130 P 17 py Val( 3p) 0.75047 -0.24751 131 P 17 py Ryd( 4p) 0.00056 0.22892 132 P 17 pz Cor( 2p) 1.99983 -4.96021 133 P 17 pz Val( 3p) 0.75047 -0.24752 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00709 0.73775 136 P 17 dxz Ryd( 3d) 0.00983 0.82851 137 P 17 dyz Ryd( 3d) 0.00740 0.74798 138 P 17 dx2y2 Ryd( 3d) 0.01007 0.83652 139 P 17 dz2 Ryd( 3d) 0.00855 0.78601 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 -1.06004 1.99942 5.05180 0.00882 7.06004 H 2 0.29780 0.00000 0.70116 0.00104 0.70220 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29780 0.00000 0.70116 0.00104 0.70220 C 5 -1.06005 1.99942 5.05181 0.00882 7.06005 H 6 0.29781 0.00000 0.70115 0.00104 0.70219 H 7 0.29780 0.00000 0.70115 0.00104 0.70220 H 8 0.29781 0.00000 0.70115 0.00104 0.70219 C 9 -1.06005 1.99942 5.05181 0.00882 7.06005 H 10 0.29780 0.00000 0.70116 0.00104 0.70220 H 11 0.29781 0.00000 0.70114 0.00104 0.70219 H 12 0.29780 0.00000 0.70115 0.00104 0.70220 C 13 -1.06005 1.99942 5.05181 0.00882 7.06005 H 14 0.29780 0.00000 0.70115 0.00104 0.70220 H 15 0.29781 0.00000 0.70115 0.00104 0.70219 H 16 0.29780 0.00000 0.70115 0.00104 0.70220 P 17 1.66655 9.99814 3.28867 0.04665 13.33345 ======================================================================= * Total * 1.00000 17.99581 31.90972 0.09447 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90972 ( 99.7179% of 32) Natural Minimal Basis 49.90553 ( 99.8111% of 50) Natural Rydberg Basis 0.09447 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72330 0.27670 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72750 ( 99.148% of 32) ================== ============================ Total Lewis 49.72330 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27670 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6707 0.0015 0.3876 -0.0103 0.3875 0.0193 0.0158 0.0088 0.0049 0.0056 -0.0068 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0165 -0.0079 -0.0123 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.7109 -0.0052 -0.1032 0.0095 -0.4840 -0.0191 0.0070 0.0131 -0.0021 -0.0137 0.0042 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0165 0.0011 0.0146 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1678 -0.0029 0.8452 0.0069 0.0881 -0.0206 0.0063 0.0015 -0.0089 0.0162 0.0069 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0045 -0.0215 0.0009 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.1269 0.0023 0.3522 -0.0065 -0.7788 0.0143 -0.0030 0.0067 -0.0185 -0.0036 0.0209 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1264 -0.0002 0.0000 -0.3510 0.0005 0.0000 0.7761 -0.0011 -0.0096 0.0212 -0.0587 -0.0116 0.0663 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1688 -0.0181 0.8448 0.0004 0.0897 0.0124 0.0018 0.0013 -0.0001 0.0176 0.0108 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0068 -0.0206 -0.0040 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.1262 0.0189 0.3527 -0.0037 -0.7810 -0.0105 -0.0056 0.0085 -0.0138 -0.0010 0.0117 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0002 -0.0080 0.0205 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6714 0.0168 0.3881 -0.0038 0.3859 -0.0137 0.0117 0.0126 0.0108 0.0043 -0.0001 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0188 -0.0089 -0.0073 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.7097 -0.0130 -0.1034 0.0019 -0.4819 0.0089 0.0049 0.0230 -0.0034 -0.0166 0.0010 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.7072 0.0010 0.0000 0.1031 -0.0001 0.0000 0.4803 -0.0007 0.0157 0.0732 -0.0107 -0.0528 0.0031 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.7119 0.0156 -0.1031 0.0104 -0.4825 0.0114 0.0046 0.0167 -0.0059 -0.0091 -0.0035 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0196 0.0010 0.0100 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.1281 -0.0172 0.3524 -0.0111 -0.7808 -0.0080 0.0010 0.0011 -0.0158 -0.0044 0.0126 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0057 -0.0069 0.0201 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1669 0.0180 0.8452 0.0079 0.0896 0.0099 0.0113 -0.0007 -0.0013 0.0133 0.0111 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0014 -0.0217 -0.0036 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.6691 -0.0123 0.3874 -0.0071 0.3857 -0.0071 0.0175 0.0174 0.0101 0.0100 -0.0058 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6668 0.0010 0.0000 -0.3861 0.0006 0.0000 -0.3844 0.0006 0.0555 0.0553 0.0320 0.0319 -0.0186 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6697 -0.0062 0.3890 0.0210 0.3879 0.0013 0.0082 0.0141 0.0049 0.0107 -0.0050 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0153 -0.0126 -0.0096 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.1260 -0.0040 0.3543 0.0211 -0.7803 0.0044 -0.0015 0.0040 -0.0082 -0.0021 0.0184 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0037 -0.0117 0.0183 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.7121 0.0025 -0.1047 -0.0218 -0.4819 -0.0010 -0.0015 0.0173 0.0011 -0.0112 0.0013 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0176 0.0058 0.0118 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.1674 -0.0031 -0.8430 0.0155 -0.0890 0.0016 -0.0095 -0.0010 0.0051 -0.0230 -0.0141 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.1668 0.0002 0.0000 0.8401 -0.0012 0.0000 0.0886 -0.0001 -0.0302 -0.0032 0.0161 -0.0731 -0.0447 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0027 0.0879 -0.0075 -0.2450 0.0166 0.5412 -0.0172 0.0382 -0.1057 -0.0208 0.1194 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 0.0070 0.9471 0.0005 0.0663 -0.0009 -0.1241 0.0080 -0.2796 -0.0402 0.0090 0.0564 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0091 0.0064 0.8718 0.0029 0.3959 -0.0908 -0.0211 -0.1237 -0.1919 -0.1493 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 0.0042 -0.1104 -0.0116 0.3064 0.0256 -0.6775 -0.0463 0.1025 -0.2844 -0.0560 0.3212 30. (0.00001) RY*( 5) C 1 s( 1.34%)p 5.72( 7.65%)d68.07( 91.02%) 31. (0.00002) RY*( 6) C 1 s( 8.11%)p 0.89( 7.23%)d10.44( 84.66%) 32. (0.00002) RY*( 7) C 1 s( 18.91%)p 0.35( 6.57%)d 3.94( 74.53%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.36%) 34. (0.00000) RY*( 9) C 1 s( 0.02%)p38.41( 0.63%)d99.99( 99.35%) 35. (0.00000) RY*(10) C 1 s( 87.18%)p 0.01( 1.31%)d 0.13( 11.51%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0118 0.1203 -0.1812 37. (0.00006) RY*( 2) H 2 s( 2.10%)p46.68( 97.90%) 38. (0.00006) RY*( 3) H 2 s( 2.47%)p39.51( 97.53%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0822 0.1009 -0.1746 41. (0.00005) RY*( 2) H 3 s( 1.12%)p88.23( 98.88%) 42. (0.00006) RY*( 3) H 3 s( 3.44%)p28.04( 96.56%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0224 0.0363 -0.2136 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.90( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0151 0.4931 -0.0022 -0.0719 -0.0103 -0.3351 -0.0283 -0.1318 0.0192 0.0950 -0.0056 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0941 0.0070 0.9506 -0.0005 -0.0655 -0.2033 -0.0284 0.1272 -0.1308 -0.0876 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0040 0.5382 0.0000 0.0013 0.0059 0.7920 -0.0511 -0.0968 -0.0726 -0.1217 0.2259 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 0.0233 -0.6174 -0.0034 0.0900 -0.0159 0.4193 -0.0761 -0.3547 0.0517 0.2556 -0.0149 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 0.59%)p 7.00( 4.11%)d99.99( 95.31%) 54. (0.00000) RY*( 7) C 5 s( 81.37%)p 0.02( 1.42%)d 0.21( 17.20%) 55. (0.00000) RY*( 8) C 5 s( 0.28%)p 7.69( 2.14%)d99.99( 97.58%) 56. (0.00001) RY*( 9) C 5 s( 4.94%)p 0.94( 4.64%)d18.29( 90.42%) 57. (0.00001) RY*(10) C 5 s( 0.02%)p99.99( 5.73%)d99.99( 94.25%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1777 -0.0299 0.1224 59. (0.00006) RY*( 2) H 6 s( 3.25%)p29.75( 96.75%) 60. (0.00005) RY*( 3) H 6 s( 1.31%)p75.16( 98.69%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1977 0.0516 0.0753 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.90( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1435 0.0540 0.1547 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.90( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0143 -0.4647 -0.0083 -0.2691 -0.0082 -0.2688 0.1000 0.0993 0.0576 0.0575 -0.0336 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.4507 0.0062 0.8424 -0.0005 -0.0642 0.0625 -0.0220 0.1107 -0.2387 -0.0973 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0000 -0.0030 -0.4052 -0.0011 -0.1517 0.0063 0.8542 -0.0491 0.1820 -0.0095 -0.1106 0.1878 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0477 -0.0220 0.5822 -0.0127 0.3371 -0.0127 0.3356 0.2688 0.2676 0.1550 0.1543 -0.0899 74. (0.00001) RY*( 5) C 9 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 75. (0.00001) RY*( 6) C 9 s( 6.57%)p 0.55( 3.63%)d13.68( 89.80%) 76. (0.00001) RY*( 7) C 9 s( 5.24%)p 1.12( 5.87%)d16.95( 88.88%) 77. (0.00001) RY*( 8) C 9 s( 1.57%)p 1.28( 2.01%)d61.44( 96.42%) 78. (0.00001) RY*( 9) C 9 s( 1.73%)p 4.51( 7.80%)d52.28( 90.47%) 79. (0.00001) RY*(10) C 9 s( 0.55%)p 8.58( 4.71%)d99.99( 94.75%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1299 0.1103 0.1357 81. (0.00005) RY*( 2) H 10 s( 1.29%)p76.55( 98.71%) 82. (0.00006) RY*( 3) H 10 s( 3.28%)p29.51( 96.72%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1696 0.1273 0.0497 85. (0.00006) RY*( 2) H 11 s( 2.46%)p39.69( 97.54%) 86. (0.00006) RY*( 3) H 11 s( 2.11%)p46.43( 97.89%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1898 0.0457 0.0967 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.90( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0036 -0.1163 0.0180 0.5859 0.0019 0.0616 -0.0544 -0.0058 0.0290 -0.1315 -0.0805 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.9390 0.0014 0.1872 0.0000 -0.0069 -0.2336 -0.1424 -0.0288 0.0839 0.0206 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0002 0.0260 -0.0007 -0.0952 0.0071 0.9524 -0.0373 0.0751 -0.2585 -0.0787 0.0555 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0477 -0.0055 0.1457 0.0277 -0.7334 0.0029 -0.0774 -0.1464 -0.0154 0.0778 -0.3540 -0.2164 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 97. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 98. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 99. (0.00000) RY*( 8) C 13 s( 83.11%)p 0.02( 1.28%)d 0.19( 15.62%) 100. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 101. (0.00000) RY*(10) C 13 s( 4.09%)p 0.16( 0.67%)d23.29( 95.24%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0902 -0.1983 0.0028 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.90( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0361 -0.2006 -0.0768 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.90( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0039 -0.2176 0.0090 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.90( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0964 0.1111 0.0000 0.0417 0.0480 0.0000 -0.0140 -0.0160 0.4994 0.8483 0.0514 -0.0173 0.0442 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0199 -0.0230 0.0000 0.0714 0.0823 0.0000 0.0757 0.0872 0.3438 -0.1995 0.2381 0.8713 0.0070 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0392 -0.0451 0.0000 0.0662 0.0764 0.0000 -0.0728 -0.0840 -0.0619 0.0369 -0.5967 0.1899 0.7593 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.7637 -0.4668 -0.0076 -0.4076 0.1809 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1882 0.0305 0.7572 -0.1306 0.6109 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0027 0.0000 -0.0116 0.9925 -0.0276 0.0344 -0.0708 -0.0605 0.0646 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0019 -0.0507 -0.0981 -0.0270 0.0309 0.0298 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0027 -0.0480 -0.0273 0.0236 -0.0863 -0.0610 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6707 -0.0015 -0.3876 0.0103 -0.3875 -0.0193 -0.0158 -0.0088 -0.0049 -0.0056 0.0068 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0165 0.0079 0.0123 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.7109 0.0052 0.1032 -0.0095 0.4840 0.0191 -0.0070 -0.0131 0.0021 0.0137 -0.0042 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0165 -0.0011 -0.0146 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1678 0.0029 -0.8452 -0.0069 -0.0881 0.0206 -0.0063 -0.0015 0.0089 -0.0162 -0.0069 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0045 0.0215 -0.0009 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.1269 -0.0023 -0.3522 0.0065 0.7788 -0.0143 0.0030 -0.0067 0.0185 0.0036 -0.0209 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.1264 0.0002 0.0000 0.3510 -0.0005 0.0000 -0.7761 0.0011 0.0096 -0.0212 0.0587 0.0116 -0.0663 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1688 0.0181 -0.8448 -0.0004 -0.0897 -0.0124 -0.0018 -0.0013 0.0001 -0.0176 -0.0108 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0068 0.0206 0.0040 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.1262 -0.0189 -0.3527 0.0037 0.7810 0.0105 0.0056 -0.0085 0.0138 0.0010 -0.0117 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0002 0.0080 -0.0205 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6714 -0.0168 -0.3881 0.0038 -0.3859 0.0137 -0.0117 -0.0126 -0.0108 -0.0043 0.0001 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0188 0.0089 0.0073 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.7097 0.0130 0.1034 -0.0019 0.4819 -0.0089 -0.0049 -0.0230 0.0034 0.0166 -0.0010 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.7072 -0.0010 0.0000 -0.1031 0.0001 0.0000 -0.4803 0.0007 -0.0157 -0.0732 0.0107 0.0528 -0.0031 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.7119 -0.0156 0.1031 -0.0104 0.4825 -0.0114 -0.0046 -0.0167 0.0059 0.0091 0.0035 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0196 -0.0010 -0.0100 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.1281 0.0172 -0.3524 0.0111 0.7808 0.0080 -0.0010 -0.0011 0.0158 0.0044 -0.0126 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0057 0.0069 -0.0201 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1669 -0.0180 -0.8452 -0.0079 -0.0896 -0.0099 -0.0113 0.0007 0.0013 -0.0133 -0.0111 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0014 0.0217 0.0036 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.6691 0.0123 -0.3874 0.0071 -0.3857 0.0071 -0.0175 -0.0174 -0.0101 -0.0100 0.0058 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.6668 -0.0010 0.0000 0.3861 -0.0006 0.0000 0.3844 -0.0006 -0.0555 -0.0553 -0.0320 -0.0319 0.0186 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6697 0.0062 -0.3890 -0.0210 -0.3879 -0.0013 -0.0082 -0.0141 -0.0049 -0.0107 0.0050 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0153 0.0126 0.0096 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.1260 0.0040 -0.3543 -0.0211 0.7803 -0.0044 0.0015 -0.0040 0.0082 0.0021 -0.0184 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0037 0.0117 -0.0183 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.7121 -0.0025 0.1047 0.0218 0.4819 0.0010 0.0015 -0.0173 -0.0011 0.0112 -0.0013 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0176 -0.0058 -0.0118 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.1674 0.0031 0.8430 -0.0155 0.0890 -0.0016 0.0095 0.0010 -0.0051 0.0230 0.0141 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.1668 -0.0002 0.0000 -0.8401 0.0012 0.0000 -0.0886 0.0001 0.0302 0.0032 -0.0161 0.0731 0.0447 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 63.1 29.8 62.2 29.3 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 55.7 171.9 54.7 172.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 95.5 281.3 94.4 281.3 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 96.2 281.6 96.7 282.5 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 154.6 109.0 155.2 107.1 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 63.9 29.8 64.7 29.2 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 56.5 172.0 57.3 172.7 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 154.5 110.8 154.8 113.1 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 96.1 280.8 96.6 279.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 63.4 30.6 63.5 31.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 153.9 109.4 152.9 109.1 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 56.2 171.2 56.4 170.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /120. RY*( 7) P 17 0.99 10.49 0.091 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.82 10.49 0.083 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /121. RY*( 8) P 17 0.72 10.49 0.078 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 1.15 10.49 0.098 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69146 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78595 131(g),139(g),135(g),133(v) 137(v),129(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69146 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69146 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78597 135(g),139(g),127(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69146 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69146 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78597 127(g),139(g),131(g),130(v) 124(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69146 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78596 127(g),131(g),135(g),128(v) 134(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25530 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 121(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49199 22. CR ( 2) P 17 1.99865 -7.46610 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96022 24. CR ( 4) P 17 1.99983 -4.96022 25. CR ( 5) P 17 1.99983 -4.96022 26. RY*( 1) C 1 0.00114 0.96546 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65366 29. RY*( 4) C 1 0.00016 0.83850 30. RY*( 5) C 1 0.00001 1.88971 31. RY*( 6) C 1 0.00002 1.95027 32. RY*( 7) C 1 0.00002 2.04675 33. RY*( 8) C 1 0.00000 2.05740 34. RY*( 9) C 1 0.00000 2.05770 35. RY*( 10) C 1 0.00000 3.68991 36. RY*( 1) H 2 0.00059 0.56853 37. RY*( 2) H 2 0.00006 2.10472 38. RY*( 3) H 2 0.00006 2.09843 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56850 41. RY*( 2) H 3 0.00005 2.12131 42. RY*( 3) H 3 0.00006 2.08183 43. RY*( 4) H 3 0.00000 2.81553 44. RY*( 1) H 4 0.00059 0.56853 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96546 49. RY*( 2) C 5 0.00094 0.65369 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83850 52. RY*( 5) C 5 0.00003 2.13122 53. RY*( 6) C 5 0.00001 1.85372 54. RY*( 7) C 5 0.00000 3.57396 55. RY*( 8) C 5 0.00000 1.99859 56. RY*( 9) C 5 0.00001 2.15772 57. RY*( 10) C 5 0.00001 1.97647 58. RY*( 1) H 6 0.00059 0.56851 59. RY*( 2) H 6 0.00006 2.08508 60. RY*( 3) H 6 0.00005 2.11805 61. RY*( 4) H 6 0.00000 2.81553 62. RY*( 1) H 7 0.00059 0.56852 63. RY*( 2) H 7 0.00007 2.06279 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56852 67. RY*( 2) H 8 0.00007 2.06278 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65369 72. RY*( 3) C 9 0.00094 0.65369 73. RY*( 4) C 9 0.00016 0.83848 74. RY*( 5) C 9 0.00001 4.05512 75. RY*( 6) C 9 0.00001 1.77873 76. RY*( 7) C 9 0.00001 1.92516 77. RY*( 8) C 9 0.00001 1.94377 78. RY*( 9) C 9 0.00001 2.00179 79. RY*( 10) C 9 0.00001 1.98710 80. RY*( 1) H 10 0.00059 0.56856 81. RY*( 2) H 10 0.00005 2.11844 82. RY*( 3) H 10 0.00006 2.08468 83. RY*( 4) H 10 0.00000 2.81555 84. RY*( 1) H 11 0.00059 0.56852 85. RY*( 2) H 11 0.00006 2.09859 86. RY*( 3) H 11 0.00006 2.10454 87. RY*( 4) H 11 0.00000 2.81553 88. RY*( 1) H 12 0.00059 0.56854 89. RY*( 2) H 12 0.00007 2.06277 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65366 94. RY*( 3) C 13 0.00094 0.65372 95. RY*( 4) C 13 0.00016 0.83848 96. RY*( 5) C 13 0.00003 2.13123 97. RY*( 6) C 13 0.00001 1.87774 98. RY*( 7) C 13 0.00001 1.87771 99. RY*( 8) C 13 0.00000 3.61358 100. RY*( 9) C 13 0.00000 2.05750 101. RY*( 10) C 13 0.00000 2.13393 102. RY*( 1) H 14 0.00059 0.56855 103. RY*( 2) H 14 0.00007 2.06277 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81554 106. RY*( 1) H 15 0.00059 0.56852 107. RY*( 2) H 15 0.00007 2.06278 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81554 110. RY*( 1) H 16 0.00059 0.56854 111. RY*( 2) H 16 0.00007 2.06277 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81554 114. RY*( 1) P 17 0.00545 0.85481 115. RY*( 2) P 17 0.00545 0.85482 116. RY*( 3) P 17 0.00545 0.85481 117. RY*( 4) P 17 0.00448 0.65119 118. RY*( 5) P 17 0.00448 0.65119 119. RY*( 6) P 17 0.00204 0.50094 120. RY*( 7) P 17 0.00048 0.22993 121. RY*( 8) P 17 0.00048 0.22994 122. RY*( 9) P 17 0.00048 0.22993 123. RY*( 10) P 17 0.00000 3.25231 124. BD*( 1) C 1 - H 2 0.00439 0.27759 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03202 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03203 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27759 135. BD*( 1) C 9 - P 17 0.04344 0.03204 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27759 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03203 ------------------------------- Total Lewis 49.72330 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\20-N ov-2014\0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid= ultrafine\\PCH34 6-31g Energy\\1,1\C,0,0.269,-0.737257,1.638461\H,0,1. 114336,-0.2502,2.131951\H,0,-0.62475,-0.610672,2.255365\H,0,0.482962,- 1.804556,1.536196\C,0,1.491739,-0.217018,-1.013987\H,0,1.712077,-1.281 659,-1.129607\H,0,1.337906,0.224254,-2.002401\H,0,2.343123,0.272818,-0 .533808\C,0,-1.406254,-0.817985,-0.808647\H,0,-2.308492,-0.691888,-0.2 04145\H,0,-1.574886,-0.379683,-1.795982\H,0,-1.200625,-1.885659,-0.923 288\C,0,-0.354479,1.772266,0.184204\H,0,0.486935,2.271745,0.67197\H,0, -0.516026,2.224087,-0.798205\H,0,-1.252415,1.911385,0.792253\P,0,-0.00 0012,0.,-0.000032\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.8270099\ RMSD=3.898e-09\Dipole=-0.000006,-0.0000058,-0.0000402\Quadrupole=0.000 2043,-0.0001415,-0.0000628,-0.0000422,-0.0000525,-0.0000218\PG=C01 [X( C4H12P1)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 16.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:40:14 2014.