Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86646/Gau-11602.inp" -scrdir="/home/scan-user-1/run/86646/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11603. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6366229.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.38039 1.49568 -0.00011 H -4.75293 2.52355 -0.00003 H -4.75302 0.98189 -0.89031 H -4.75313 0.98171 0.88994 C -1.95858 -0.21684 0.00011 H -2.31899 -0.73952 -0.88994 H -0.86532 -0.22565 0.00003 H -2.31885 -0.73936 0.89031 C -1.95878 2.35206 1.48306 H -0.86552 2.3569 1.49058 H -2.31954 3.38409 1.49063 H -2.31885 1.84236 2.38075 C -1.95859 2.35194 -1.48306 H -0.86534 2.35689 -1.49038 H -2.31845 1.84208 -2.38075 H -2.31947 3.38393 -1.49083 P -2.56399 1.49564 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913831 3.168383 3.168244 0.000000 6 H 3.168175 4.166970 2.981234 3.472123 1.093291 7 H 3.913909 4.761464 4.167134 4.167091 1.093295 8 H 3.168313 4.167012 3.472529 2.981233 1.093291 9 C 2.966046 3.168007 3.913832 3.168292 2.966211 10 H 3.913842 4.166725 4.761503 4.167180 3.168664 11 H 3.167890 2.980603 4.166688 3.471978 3.913904 12 H 3.168377 3.472295 4.167179 2.981430 3.168206 13 C 2.966047 3.168146 3.168155 3.913832 2.966212 14 H 3.913843 4.166802 4.167104 4.761503 3.168727 15 H 3.168441 3.472590 2.981351 4.167164 3.168145 16 H 3.167826 2.980683 3.471684 4.166702 3.913904 17 P 1.816400 2.418270 2.418352 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780257 1.780241 0.000000 9 C 3.913927 3.168536 3.168267 0.000000 10 H 4.167409 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472953 2.981750 4.167395 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913883 4.166918 16 H 4.167000 4.167279 4.761442 3.168421 3.472395 17 P 2.418260 2.418328 2.418260 1.816377 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472211 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981464 4.167198 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091667 3.3090413 3.3089173 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812272224 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827011717 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89087 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.08888 -0.00691 -0.54131 0.82761 2 2S 0.00007 -0.00442 -0.00035 -0.02719 0.04198 3 2PX 0.00009 -0.00005 0.00000 -0.00025 0.00033 4 2PY 0.00000 0.00005 0.00000 -0.00002 -0.00001 5 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 6 3S 0.00069 0.00096 0.00009 0.00771 -0.01461 7 3PX -0.00007 -0.00030 -0.00001 -0.00007 -0.00252 8 3PY 0.00000 -0.00019 0.00000 0.00006 0.00002 9 3PZ 0.00000 0.00000 0.00021 0.00000 0.00000 10 4XX -0.00018 0.00080 0.00006 0.00498 -0.00779 11 4YY 0.00002 0.00081 0.00006 0.00488 -0.00739 12 4ZZ 0.00002 0.00081 0.00006 0.00488 -0.00739 13 4XY 0.00000 0.00005 0.00000 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00007 0.00000 0.00000 0.00011 -0.00005 17 2S -0.00033 0.00025 -0.00002 -0.00160 0.00119 18 3PX -0.00003 0.00007 0.00000 -0.00002 -0.00005 19 3PY 0.00003 -0.00004 0.00000 -0.00010 0.00021 20 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 21 3 H 1S -0.00007 0.00004 -0.00003 0.00010 -0.00005 22 2S -0.00033 -0.00062 0.00051 -0.00132 0.00128 23 3PX -0.00003 -0.00004 0.00007 0.00001 -0.00004 24 3PY -0.00001 0.00003 0.00003 0.00005 -0.00010 25 3PZ -0.00002 -0.00001 0.00001 0.00010 -0.00017 26 4 H 1S -0.00007 0.00004 0.00003 0.00010 -0.00005 27 2S -0.00033 -0.00062 -0.00055 -0.00130 0.00129 28 3PX -0.00003 -0.00004 -0.00007 0.00001 -0.00004 29 3PY -0.00001 0.00003 -0.00003 0.00005 -0.00010 30 3PZ 0.00002 0.00001 0.00001 -0.00010 0.00017 31 5 C 1S 0.00000 0.94706 0.00721 0.19254 0.22775 32 2S 0.00007 0.04782 0.00037 0.00982 0.01173 33 2PX -0.00003 -0.00013 0.00000 -0.00007 0.00000 34 2PY 0.00008 0.00039 0.00000 0.00005 0.00007 35 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 36 3S 0.00069 -0.01524 -0.00013 -0.00376 -0.00522 37 3PX 0.00002 0.00049 0.00001 0.00049 0.00053 38 3PY -0.00007 -0.00143 -0.00002 -0.00081 -0.00174 39 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 40 4XX 0.00000 -0.00853 -0.00006 -0.00170 -0.00204 41 4YY -0.00016 -0.00878 -0.00007 -0.00185 -0.00219 42 4ZZ 0.00002 -0.00849 -0.00006 -0.00171 -0.00201 43 4XY 0.00007 0.00012 0.00000 0.00001 0.00009 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 46 6 H 1S -0.00007 -0.00011 -0.00003 -0.00001 0.00004 47 2S -0.00033 0.00187 0.00054 0.00045 -0.00016 48 3PX 0.00000 -0.00009 0.00000 -0.00005 -0.00001 49 3PY -0.00003 -0.00006 0.00007 0.00000 -0.00005 50 3PZ -0.00002 -0.00019 0.00001 -0.00002 -0.00007 51 7 H 1S -0.00007 -0.00012 0.00000 0.00003 0.00002 52 2S -0.00033 0.00196 0.00000 -0.00039 0.00020 53 3PX 0.00003 0.00021 0.00000 0.00010 0.00006 54 3PY -0.00002 0.00005 0.00000 -0.00006 0.00002 55 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 56 8 H 1S -0.00007 -0.00011 0.00003 -0.00001 0.00004 57 2S -0.00033 0.00188 -0.00052 0.00046 -0.00016 58 3PX 0.00000 -0.00009 0.00000 -0.00005 -0.00001 59 3PY -0.00003 -0.00006 -0.00007 0.00001 -0.00005 60 3PZ 0.00002 0.00019 0.00001 0.00002 0.00007 61 9 C 1S 0.00000 -0.20382 0.71173 0.56091 0.35098 62 2S 0.00007 -0.01022 0.03590 0.02840 0.01794 63 2PX -0.00003 0.00001 -0.00009 -0.00011 -0.00002 64 2PY -0.00004 0.00009 -0.00013 -0.00012 -0.00007 65 2PZ -0.00007 0.00006 -0.00027 -0.00017 -0.00010 66 3S 0.00069 0.00276 -0.01115 -0.00952 -0.00715 67 3PX 0.00002 0.00013 0.00023 0.00060 0.00057 68 3PY 0.00003 -0.00008 0.00032 0.00066 0.00096 69 3PZ 0.00006 0.00019 0.00076 0.00103 0.00162 70 4XX 0.00000 0.00185 -0.00642 -0.00502 -0.00316 71 4YY -0.00002 0.00181 -0.00646 -0.00507 -0.00316 72 4ZZ -0.00011 0.00188 -0.00651 -0.00521 -0.00328 73 4XY -0.00004 0.00000 -0.00005 -0.00002 -0.00005 74 4XZ -0.00006 0.00003 -0.00008 -0.00005 -0.00010 75 4YZ -0.00009 -0.00001 -0.00011 -0.00011 -0.00010 76 10 H 1S -0.00007 0.00006 -0.00010 -0.00002 0.00000 77 2S -0.00033 -0.00081 0.00170 0.00050 0.00050 78 3PX 0.00003 -0.00002 0.00014 0.00017 0.00008 79 3PY 0.00001 0.00004 -0.00001 0.00000 -0.00002 80 3PZ 0.00001 0.00002 -0.00006 0.00003 -0.00003 81 11 H 1S -0.00007 0.00001 -0.00010 -0.00005 0.00002 82 2S -0.00033 -0.00003 0.00171 0.00106 0.00004 83 3PX 0.00000 0.00001 -0.00006 -0.00008 -0.00002 84 3PY 0.00004 -0.00008 0.00012 0.00011 0.00012 85 3PZ 0.00001 -0.00004 -0.00006 -0.00001 0.00001 86 12 H 1S -0.00007 0.00006 -0.00008 -0.00007 0.00002 87 2S -0.00033 -0.00089 0.00118 0.00135 0.00014 88 3PX 0.00000 0.00001 -0.00006 -0.00008 -0.00002 89 3PY 0.00000 0.00005 -0.00009 -0.00008 -0.00006 90 3PZ 0.00004 0.00002 0.00015 0.00005 0.00009 91 13 C 1S 0.00000 -0.19880 -0.69225 0.58411 0.35496 92 2S 0.00007 -0.00996 -0.03491 0.02957 0.01814 93 2PX -0.00003 0.00001 0.00009 -0.00012 -0.00002 94 2PY -0.00004 0.00008 0.00012 -0.00012 -0.00007 95 2PZ 0.00007 -0.00006 -0.00027 0.00018 0.00011 96 3S 0.00069 0.00268 0.01081 -0.00989 -0.00721 97 3PX 0.00002 0.00013 -0.00021 0.00061 0.00057 98 3PY 0.00003 -0.00008 -0.00029 0.00067 0.00096 99 3PZ -0.00006 -0.00020 0.00072 -0.00106 -0.00162 100 4XX 0.00000 0.00181 0.00625 -0.00523 -0.00319 101 4YY -0.00002 0.00177 0.00628 -0.00528 -0.00320 102 4ZZ -0.00011 0.00183 0.00633 -0.00542 -0.00331 103 4XY -0.00004 0.00000 0.00005 -0.00003 -0.00005 104 4XZ 0.00006 -0.00003 -0.00007 0.00005 0.00010 105 4YZ 0.00009 0.00002 -0.00010 0.00011 0.00010 106 14 H 1S -0.00007 0.00006 0.00010 -0.00003 0.00000 107 2S -0.00033 -0.00080 -0.00168 0.00056 0.00051 108 3PX 0.00003 -0.00002 -0.00013 0.00018 0.00008 109 3PY 0.00001 0.00004 0.00001 0.00000 -0.00002 110 3PZ -0.00001 -0.00002 -0.00006 -0.00003 0.00003 111 15 H 1S -0.00007 0.00006 0.00008 -0.00007 0.00002 112 2S -0.00033 -0.00088 -0.00114 0.00139 0.00015 113 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00002 114 3PY 0.00000 0.00005 0.00008 -0.00008 -0.00006 115 3PZ -0.00004 -0.00002 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0.00000 0.05783 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05783 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04358 132 4PY 0.00000 0.04360 133 4PZ 0.00000 0.00000 0.04359 134 5XX 0.00000 0.00000 0.00000 0.01662 135 5YY 0.00000 0.00000 0.00000 -0.00228 0.01406 136 5ZZ 0.00000 0.00000 0.00000 -0.00228 -0.00143 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01406 137 5XY 0.00000 0.00882 138 5XZ 0.00000 0.00000 0.00882 139 5YZ 0.00000 0.00000 0.00000 0.01224 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.65790 4 2PY 0.73838 5 2PZ 0.73839 6 3S 0.69085 7 3PX 0.27987 8 3PY 0.37220 9 3PZ 0.37222 10 4XX -0.00468 11 4YY -0.00842 12 4ZZ -0.00842 13 4XY 0.00217 14 4XZ 0.00218 15 4YZ 0.00570 16 2 H 1S 0.51537 17 2S 0.27859 18 3PX 0.00347 19 3PY 0.00712 20 3PZ 0.00224 21 3 H 1S 0.51537 22 2S 0.27859 23 3PX 0.00347 24 3PY 0.00346 25 3PZ 0.00590 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00347 29 3PY 0.00346 30 3PZ 0.00590 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72946 34 2PY 0.66685 35 2PZ 0.73839 36 3S 0.69084 37 3PX 0.36195 38 3PY 0.29012 39 3PZ 0.37220 40 4XX -0.00722 41 4YY -0.00622 42 4ZZ -0.00842 43 4XY 0.00251 44 4XZ 0.00339 45 4YZ 0.00448 46 6 H 1S 0.51537 47 2S 0.27858 48 3PX 0.00282 49 3PY 0.00411 50 3PZ 0.00590 51 7 H 1S 0.51537 52 2S 0.27858 53 3PX 0.00799 54 3PY 0.00260 55 3PZ 0.00224 56 8 H 1S 0.51537 57 2S 0.27858 58 3PX 0.00282 59 3PY 0.00411 60 3PZ 0.00590 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.72946 64 2PY 0.72049 65 2PZ 0.68473 66 3S 0.69085 67 3PX 0.36196 68 3PY 0.35168 69 3PZ 0.31065 70 4XX -0.00722 71 4YY -0.00812 72 4ZZ -0.00702 73 4XY 0.00317 74 4XZ 0.00273 75 4YZ 0.00498 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00799 79 3PY 0.00233 80 3PZ 0.00251 81 11 H 1S 0.51537 82 2S 0.27859 83 3PX 0.00282 84 3PY 0.00750 85 3PZ 0.00251 86 12 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00282 89 3PY 0.00341 90 3PZ 0.00660 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.72946 94 2PY 0.72049 95 2PZ 0.68473 96 3S 0.69085 97 3PX 0.36196 98 3PY 0.35168 99 3PZ 0.31065 100 4XX -0.00722 101 4YY -0.00812 102 4ZZ -0.00702 103 4XY 0.00317 104 4XZ 0.00273 105 4YZ 0.00498 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00799 109 3PY 0.00233 110 3PZ 0.00251 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00282 114 3PY 0.00341 115 3PZ 0.00660 116 16 H 1S 0.51537 117 2S 0.27859 118 3PX 0.00282 119 3PY 0.00749 120 3PZ 0.00251 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21062 127 3PX 0.79624 128 3PY 0.79625 129 3PZ 0.79624 130 4S 0.14936 131 4PX 0.13206 132 4PY 0.13207 133 4PZ 0.13207 134 5XX 0.02478 135 5YY 0.01876 136 5ZZ 0.01875 137 5XY 0.03352 138 5XZ 0.03351 139 5YZ 0.04559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135750 0.377511 0.377515 0.377515 -0.032268 -0.001796 2 H 0.377511 0.484065 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377515 -0.016360 0.484058 -0.016360 -0.001794 0.000785 4 H 0.377515 -0.016360 -0.016360 0.484058 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001794 -0.001795 5.135733 0.377513 6 H -0.001796 0.000006 0.000785 -0.000137 0.377513 0.484051 7 H 0.001668 -0.000029 0.000006 0.000006 0.377516 -0.016360 8 H -0.001796 0.000006 -0.000137 0.000785 0.377513 -0.016359 9 C -0.032272 -0.001797 0.001668 -0.001794 -0.032263 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001798 0.000786 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032272 -0.001796 -0.001795 0.001668 -0.032263 -0.001795 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 15 H -0.001794 -0.000137 0.000785 0.000006 -0.001796 0.000785 16 H -0.001798 0.000786 -0.000138 0.000006 0.001668 0.000006 17 P 0.345296 -0.021434 -0.021436 -0.021436 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001796 -0.032272 0.001668 -0.001798 -0.001794 2 H -0.000029 0.000006 -0.001797 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001794 0.000006 -0.000137 0.000785 5 C 0.377516 0.377513 -0.032263 -0.001793 0.001668 -0.001796 6 H -0.016360 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484049 -0.016360 -0.001793 0.000784 0.000006 -0.000137 8 H -0.016360 0.484051 -0.001796 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001796 5.135742 0.377518 0.377511 0.377514 10 H 0.000784 -0.000137 0.377518 0.484051 -0.016360 -0.016358 11 H 0.000006 0.000006 0.377511 -0.016360 0.484062 -0.016362 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016362 0.484054 13 C -0.001794 0.001668 -0.032267 -0.001796 -0.001795 0.001668 14 H 0.000784 0.000006 -0.001796 0.000786 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001794 -0.000137 0.000784 0.000006 17 P -0.021437 -0.021432 0.345291 -0.021438 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 2 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 3 H -0.001795 0.000006 0.000785 -0.000138 -0.021436 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021432 7 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 9 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 10 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 11 H -0.001795 -0.000137 0.000006 0.000784 -0.021431 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484051 -0.016358 -0.016360 -0.021438 15 H 0.377514 -0.016358 0.484054 -0.016362 -0.021433 16 H 0.377511 -0.016360 -0.016362 0.484062 -0.021431 17 P 0.345291 -0.021438 -0.021433 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511007 2 H 0.193211 3 H 0.193216 4 H 0.193216 5 C -0.511009 6 H 0.193223 7 H 0.193226 8 H 0.193223 9 C -0.511010 10 H 0.193219 11 H 0.193217 12 H 0.193219 13 C -0.511009 14 H 0.193219 15 H 0.193219 16 H 0.193217 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068635 5 C 0.068662 9 C 0.068646 13 C 0.068645 17 P 0.725412 Electronic spatial extent (au): = 2176.4353 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3155 Y= 7.1840 Z= 0.0000 Tot= 14.2577 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3125 YY= -20.5185 ZZ= -31.2639 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4691 YY= -3.3618 ZZ= -14.1073 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.2408 YYY= -125.8337 ZZZ= 0.0000 XYY= 53.7563 XXY= 0.4688 XXZ= -0.0005 XZZ= 81.3086 YZZ= -45.1414 YYZ= 0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.2825 YYYY= -640.3519 ZZZZ= -235.0194 XXXY= 235.1818 XXXZ= 0.0041 YYYX= 322.2056 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -292.9894 XXZZ= -293.7019 YYZZ= -143.4355 XXYZ= -0.0002 YYXZ= -0.0014 ZZXY= 123.0360 N-N= 2.626812272224D+02 E-N=-1.693579597621D+03 KE= 4.978542989227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342845 106.043707 2 O -10.376117 15.881682 3 O -10.376114 15.881640 4 O -10.376112 15.881770 5 O -10.376107 15.882276 6 O -6.808263 15.682455 7 O -4.969805 14.704872 8 O -4.969805 14.704869 9 O -4.969805 14.704867 10 O -0.992754 1.499410 11 O -0.890866 1.374182 12 O -0.890857 1.374180 13 O -0.890849 1.374179 14 O -0.733002 1.627669 15 O -0.633756 1.029739 16 O -0.633753 1.029735 17 O -0.633749 1.029735 18 O -0.602266 0.965648 19 O -0.602266 0.965646 20 O -0.578766 1.048140 21 O -0.578763 1.048141 22 O -0.578762 1.048143 23 O -0.539293 1.381479 24 O -0.539285 1.381489 25 O -0.539276 1.381500 26 V -0.110051 1.504215 27 V -0.110037 1.504159 28 V -0.110021 1.504094 29 V -0.101534 0.893003 30 V -0.050978 2.726515 31 V -0.041282 0.829339 32 V -0.041281 0.829340 33 V -0.038246 0.863009 34 V -0.038238 0.862971 35 V -0.038232 0.862937 36 V 0.006378 1.143540 37 V 0.006379 1.143578 38 V 0.006380 1.143635 39 V 0.025566 1.012207 40 V 0.025569 1.012213 41 V 0.025574 1.012216 42 V 0.197221 1.952096 43 V 0.197225 1.952070 44 V 0.197233 1.952023 45 V 0.247607 1.735061 46 V 0.247608 1.735058 47 V 0.296742 1.650479 48 V 0.435774 1.925044 49 V 0.435790 1.925070 50 V 0.435809 1.925104 51 V 0.467377 1.878529 52 V 0.467383 1.878476 53 V 0.467384 1.878509 54 V 0.474044 1.859477 55 V 0.569660 1.890944 56 V 0.569661 1.890947 57 V 0.576868 1.779488 58 V 0.576899 1.779499 59 V 0.576933 1.779501 60 V 0.685457 2.264845 61 V 0.685473 2.264946 62 V 0.685483 2.265035 63 V 0.697367 2.477549 64 V 0.697369 2.477509 65 V 0.697372 2.477482 66 V 0.711066 2.552099 67 V 0.716207 2.658014 68 V 0.716213 2.657914 69 V 0.716222 2.657829 70 V 0.741098 2.422216 71 V 0.741100 2.422220 72 V 0.816153 2.752803 73 V 0.816158 2.752760 74 V 0.816163 2.752733 75 V 1.095658 2.254625 76 V 1.095704 2.254691 77 V 1.095742 2.254749 78 V 1.228250 2.454557 79 V 1.228253 2.454556 80 V 1.228253 2.454550 81 V 1.238407 2.314766 82 V 1.307243 2.554044 83 V 1.307243 2.554044 84 V 1.505701 2.729251 85 V 1.505774 2.729335 86 V 1.505860 2.729431 87 V 1.751115 3.728109 88 V 1.852312 2.841549 89 V 1.852315 2.841550 90 V 1.852316 2.841548 91 V 1.853294 2.835618 92 V 1.874335 3.113405 93 V 1.874336 3.113404 94 V 1.880064 3.197171 95 V 1.880070 3.197185 96 V 1.880077 3.197199 97 V 1.932724 3.277250 98 V 1.932726 3.277247 99 V 1.932730 3.277248 100 V 1.965387 3.591649 101 V 1.965388 3.591673 102 V 1.965397 3.591722 103 V 2.146803 3.208594 104 V 2.146815 3.208605 105 V 2.146832 3.208621 106 V 2.191080 3.327930 107 V 2.191089 3.327961 108 V 2.191092 3.327977 109 V 2.194093 3.379249 110 V 2.194095 3.379253 111 V 2.419661 3.507182 112 V 2.475094 3.540468 113 V 2.475095 3.540480 114 V 2.475097 3.540477 115 V 2.611362 3.783955 116 V 2.611362 3.783956 117 V 2.653659 3.780597 118 V 2.653668 3.780604 119 V 2.653681 3.780618 120 V 2.673874 3.825387 121 V 2.673883 3.825393 122 V 2.673895 3.825400 123 V 2.958285 5.191243 124 V 3.006546 4.925799 125 V 3.006555 4.925803 126 V 3.006558 4.925796 127 V 3.224597 5.073286 128 V 3.224597 5.073286 129 V 3.224599 5.073292 130 V 3.243345 5.076156 131 V 3.243347 5.076164 132 V 3.251582 5.055273 133 V 3.251583 5.055280 134 V 3.251586 5.055282 135 V 3.349726 10.516715 136 V 4.262499 9.986736 137 V 4.273430 10.005157 138 V 4.273436 10.005165 139 V 4.273441 10.005170 Total kinetic energy from orbitals= 4.978542989227D+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: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25525 2 C 1 S Val( 2S) 1.20598 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.21096 -0.34635 6 C 1 px Ryd( 3p) 0.00264 0.46337 7 C 1 py Val( 2p) 1.31752 -0.30240 8 C 1 py Ryd( 3p) 0.00087 0.50330 9 C 1 pz Val( 2p) 1.31753 -0.30240 10 C 1 pz Ryd( 3p) 0.00087 0.50331 11 C 1 dxy Ryd( 3d) 0.00013 1.91176 12 C 1 dxz Ryd( 3d) 0.00013 1.91184 13 C 1 dyz Ryd( 3d) 0.00066 2.17890 14 C 1 dx2y2 Ryd( 3d) 0.00123 2.07924 15 C 1 dz2 Ryd( 3d) 0.00085 2.14570 16 H 2 S Val( 1S) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49631 18 H 2 px Ryd( 2p) 0.00014 2.19928 19 H 2 py Ryd( 2p) 0.00029 2.75619 20 H 2 pz Ryd( 2p) 0.00005 2.14040 21 H 3 S Val( 1S) 0.70114 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00014 2.19931 24 H 3 py Ryd( 2p) 0.00011 2.29427 25 H 3 pz Ryd( 2p) 0.00023 2.60230 26 H 4 S Val( 1S) 0.70114 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.19936 29 H 4 py Ryd( 2p) 0.00011 2.29438 30 H 4 pz Ryd( 2p) 0.00023 2.60215 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.30570 -0.30730 36 C 5 px Ryd( 3p) 0.00107 0.49886 37 C 5 py Val( 2p) 1.22281 -0.34148 38 C 5 py Ryd( 3p) 0.00245 0.46779 39 C 5 pz Val( 2p) 1.31753 -0.30242 40 C 5 pz Ryd( 3p) 0.00087 0.50329 41 C 5 dxy Ryd( 3d) 0.00046 1.85027 42 C 5 dxz Ryd( 3d) 0.00046 1.98515 43 C 5 dyz Ryd( 3d) 0.00033 2.10558 44 C 5 dx2y2 Ryd( 3d) 0.00091 2.14073 45 C 5 dz2 Ryd( 3d) 0.00085 2.14569 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00008 2.21136 49 H 6 py Ryd( 2p) 0.00017 2.28236 50 H 6 pz Ryd( 2p) 0.00023 2.60213 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00034 2.83921 54 H 7 py Ryd( 2p) 0.00009 2.11623 55 H 7 pz Ryd( 2p) 0.00005 2.14040 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00008 2.21130 59 H 8 py Ryd( 2p) 0.00017 2.28226 60 H 8 pz Ryd( 2p) 0.00023 2.60229 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.30570 -0.30729 66 C 9 px Ryd( 3p) 0.00107 0.49888 67 C 9 py Val( 2p) 1.29383 -0.31218 68 C 9 py Ryd( 3p) 0.00126 0.49440 69 C 9 pz Val( 2p) 1.24649 -0.33170 70 C 9 pz Ryd( 3p) 0.00205 0.47668 71 C 9 dxy Ryd( 3d) 0.00046 1.95165 72 C 9 dxz Ryd( 3d) 0.00046 1.88385 73 C 9 dyz Ryd( 3d) 0.00082 2.01346 74 C 9 dx2y2 Ryd( 3d) 0.00067 2.28777 75 C 9 dz2 Ryd( 3d) 0.00061 2.09071 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00034 2.83923 79 H 10 py Ryd( 2p) 0.00006 2.13435 80 H 10 pz Ryd( 2p) 0.00008 2.12229 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00008 2.21151 84 H 11 py Ryd( 2p) 0.00032 2.76207 85 H 11 pz Ryd( 2p) 0.00008 2.12228 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00008 2.21123 89 H 12 py Ryd( 2p) 0.00011 2.28229 90 H 12 pz Ryd( 2p) 0.00029 2.60234 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10825 95 C 13 px Val( 2p) 1.30570 -0.30729 96 C 13 px Ryd( 3p) 0.00107 0.49887 97 C 13 py Val( 2p) 1.29384 -0.31218 98 C 13 py Ryd( 3p) 0.00126 0.49441 99 C 13 pz Val( 2p) 1.24649 -0.33170 100 C 13 pz Ryd( 3p) 0.00205 0.47668 101 C 13 dxy Ryd( 3d) 0.00046 1.95170 102 C 13 dxz Ryd( 3d) 0.00046 1.88376 103 C 13 dyz Ryd( 3d) 0.00082 2.01354 104 C 13 dx2y2 Ryd( 3d) 0.00067 2.28772 105 C 13 dz2 Ryd( 3d) 0.00061 2.09071 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00034 2.83923 109 H 14 py Ryd( 2p) 0.00006 2.13436 110 H 14 pz Ryd( 2p) 0.00008 2.12229 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00008 2.21114 114 H 15 py Ryd( 2p) 0.00011 2.28239 115 H 15 pz Ryd( 2p) 0.00029 2.60234 116 H 16 S Val( 1S) 0.70114 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00008 2.21155 119 H 16 py Ryd( 2p) 0.00032 2.76203 120 H 16 pz Ryd( 2p) 0.00008 2.12228 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75042 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75040 -0.24739 131 P 17 py Ryd( 4p) 0.00056 0.22894 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75041 -0.24741 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00677 0.72699 136 P 17 dxz Ryd( 3d) 0.00677 0.72694 137 P 17 dyz Ryd( 3d) 0.00905 0.80271 138 P 17 dx2y2 Ryd( 3d) 0.01076 0.85942 139 P 17 dz2 Ryd( 3d) 0.00962 0.82158 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06024 1.99942 5.05199 0.00883 7.06024 H 2 0.29781 0.00000 0.70114 0.00104 0.70219 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06027 1.99942 5.05202 0.00882 7.06027 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06025 1.99942 5.05200 0.00883 7.06025 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06025 1.99942 5.05200 0.00883 7.06025 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66713 9.99814 3.28806 0.04667 13.33287 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72319 0.27681 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 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2898 -0.0219 0.8163 -0.0022 0.0001 0.0000 -0.0056 0.0000 0.0000 -0.0163 -0.0116 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 -0.0195 0.0000 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2898 -0.0219 -0.4080 0.0011 -0.7070 0.0019 0.0028 0.0049 0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 0.0169 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2899 -0.0219 -0.4082 0.0011 0.7069 -0.0019 0.0028 -0.0049 -0.0157 -0.0027 0.0120 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0103 0.0097 -0.0169 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8640 -0.0158 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.8611 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0462 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2883 0.0083 -0.4093 -0.0202 -0.7069 0.0019 0.0039 0.0132 0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 0.0169 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 -0.0012 -0.0213 -0.0001 0.0000 0.0059 0.0000 0.0000 0.0162 -0.0116 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 0.0032 0.0000 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2882 0.0083 -0.4092 -0.0202 0.7070 -0.0019 0.0039 -0.0132 -0.0098 0.0003 0.0120 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0129 -0.0169 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2879 0.0053 0.8146 -0.0149 -0.0001 0.0000 -0.0158 0.0000 0.0000 -0.0196 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2870 -0.0004 0.0000 -0.8118 0.0012 0.0000 0.0001 0.0000 -0.0503 0.0000 0.0000 -0.0622 -0.0462 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 0.0010 0.0107 0.0010 0.0185 -0.0029 -0.0051 0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 -0.0028 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2885 0.0083 0.8167 0.0085 0.0010 0.0185 -0.0134 0.0033 -0.0042 -0.0119 -0.0091 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 -0.0028 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2880 0.0083 -0.4077 0.0118 0.7079 0.0166 0.0095 -0.0099 -0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 0.0081 -0.0196 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2879 0.0053 -0.4074 0.0075 -0.7054 0.0129 0.0079 0.0137 0.0194 -0.0028 0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2870 -0.0004 0.0000 0.4060 -0.0006 0.0000 0.7031 -0.0010 0.0251 0.0435 0.0616 -0.0089 0.0462 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8662 0.0052 0.0010 0.0107 -0.0008 -0.0185 -0.0029 0.0051 -0.0017 0.0176 -0.0091 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0016 0.0028 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2878 0.0083 -0.4078 0.0118 -0.7079 -0.0166 0.0095 0.0099 0.0141 -0.0034 0.0057 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0057 0.0081 0.0196 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2886 0.0083 0.8167 0.0085 -0.0012 -0.0185 -0.0134 -0.0033 0.0042 -0.0119 -0.0091 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0058 -0.0211 0.0028 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2879 0.0053 -0.4073 0.0075 0.7054 -0.0129 0.0079 -0.0137 -0.0194 -0.0028 0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2870 -0.0004 0.0000 0.4059 -0.0006 0.0000 -0.7031 0.0010 0.0251 -0.0435 -0.0615 -0.0089 0.0462 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0184 -0.6004 0.0000 -0.0009 0.0000 0.0000 -0.0003 0.0000 0.0000 0.1441 -0.0833 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 0.0000 -0.0006 0.0071 0.9576 0.0000 0.0000 0.2613 0.0000 0.0000 0.0608 0.1050 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0071 0.9576 0.0000 0.2614 0.1213 0.0000 0.0000 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0284 0.7519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3871 -0.2235 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 34. (0.00000) RY*( 9) C 1 s( 83.50%)p 0.02( 1.28%)d 0.18( 15.22%) 35. (0.00000) RY*(10) C 1 s( 3.71%)p 0.18( 0.67%)d25.80( 95.63%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2107 0.0556 0.0000 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2106 -0.0278 -0.0481 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2106 -0.0278 0.0481 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0061 0.2010 -0.0173 -0.5657 0.0000 0.0000 -0.0904 0.0000 0.0000 -0.1124 -0.0831 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0008 0.0001 -0.0067 -0.9026 -0.0024 -0.3197 0.0000 0.0000 -0.1653 0.0000 0.0000 0.2114 -0.1052 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9576 0.0000 0.0273 0.2868 0.0000 0.0000 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2506 -0.0268 0.7090 0.0000 0.0000 -0.2433 0.0000 0.0000 -0.3011 -0.2235 52. (0.00003) RY*( 5) C 5 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 54. (0.00001) RY*( 7) C 5 s( 0.84%)p 6.06( 5.06%)d99.99( 94.10%) 55. (0.00000) RY*( 8) C 5 s( 81.72%)p 0.02( 1.27%)d 0.21( 17.01%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 57. (0.00000) RY*(10) C 5 s( 4.65%)p 0.72( 3.34%)d19.80( 92.01%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1894 -0.0482 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.88( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 0.2171 0.0000 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 0.1894 0.0482 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2011 0.0087 0.2823 0.0150 0.4902 0.0452 0.0783 0.1111 -0.0164 0.0832 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4574 0.0059 0.7960 -0.0020 -0.2722 0.0624 0.0608 -0.1300 0.2085 0.1226 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0058 -0.7781 -0.0021 -0.2826 0.0036 0.4813 0.0593 0.1303 0.0617 0.1098 -0.2160 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2506 0.0134 -0.3545 0.0232 -0.6140 0.1216 0.2106 0.2980 -0.0431 0.2235 74. (0.00003) RY*( 5) C 9 s( 22.63%)p 0.28( 6.33%)d 3.14( 71.05%) 75. (0.00002) RY*( 6) C 9 s( 5.74%)p 1.28( 7.37%)d15.14( 86.89%) 76. (0.00001) RY*( 7) C 9 s( 5.26%)p 0.52( 2.75%)d17.48( 91.99%) 77. (0.00000) RY*( 8) C 9 s( 81.28%)p 0.02( 1.27%)d 0.21( 17.44%) 78. (0.00000) RY*( 9) C 9 s( 0.66%)p 6.80( 4.45%)d99.99( 94.89%) 79. (0.00000) RY*(10) C 9 s( 0.00%)p 1.00( 1.83%)d53.74( 98.17%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 -0.1086 -0.1881 81. (0.00005) RY*( 2) H 10 s( 1.17%)p84.60( 98.83%) 82. (0.00006) RY*( 3) H 10 s( 3.40%)p28.40( 96.60%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.0530 -0.1880 85. (0.00005) RY*( 2) H 11 s( 1.19%)p83.17( 98.81%) 86. (0.00006) RY*( 3) H 11 s( 3.38%)p28.57( 96.62%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.1364 -0.1399 89. (0.00006) RY*( 2) H 12 s( 1.94%)p50.57( 98.06%) 90. (0.00006) RY*( 3) H 12 s( 2.63%)p37.02( 97.37%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0061 0.2012 0.0087 0.2823 -0.0150 -0.4902 0.0452 -0.0783 -0.1111 -0.0163 0.0832 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0034 -0.4574 0.0059 0.7961 0.0020 0.2721 0.0623 -0.0608 0.1300 0.2085 0.1226 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0058 -0.7781 -0.0021 -0.2826 -0.0036 -0.4813 0.0594 -0.1302 -0.0618 0.1099 -0.2161 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0095 -0.2506 0.0134 -0.3545 -0.0232 0.6140 0.1216 -0.2107 -0.2980 -0.0430 0.2235 96. (0.00003) RY*( 5) C 13 s( 22.63%)p 0.28( 6.33%)d 3.14( 71.05%) 97. (0.00002) RY*( 6) C 13 s( 5.74%)p 1.28( 7.37%)d15.14( 86.89%) 98. (0.00001) RY*( 7) C 13 s( 5.27%)p 0.52( 2.75%)d17.47( 91.99%) 99. (0.00000) RY*( 8) C 13 s( 81.28%)p 0.02( 1.27%)d 0.21( 17.44%) 100. (0.00000) RY*( 9) C 13 s( 0.65%)p 6.81( 4.45%)d99.99( 94.89%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.83%)d53.72( 98.17%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0178 -0.1085 0.1881 103. (0.00005) RY*( 2) H 14 s( 1.17%)p84.65( 98.83%) 104. (0.00006) RY*( 3) H 14 s( 3.40%)p28.40( 96.60%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0964 -0.1364 0.1399 107. (0.00006) RY*( 2) H 15 s( 1.94%)p50.57( 98.06%) 108. (0.00006) RY*( 3) H 15 s( 2.63%)p37.02( 97.37%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0965 -0.0530 0.1880 111. (0.00005) RY*( 2) H 16 s( 1.19%)p83.12( 98.81%) 112. (0.00006) RY*( 3) H 16 s( 3.38%)p28.58( 96.62%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1218 0.0000 0.5693 0.8061 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0866 0.0997 0.0000 -0.0610 -0.0700 0.0000 0.0000 0.0000 0.3282 0.0000 0.0000 0.9307 -0.0015 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0610 -0.0701 0.0000 -0.0866 -0.0995 0.0000 0.0000 0.0000 0.4659 -0.0001 0.0001 -0.1629 0.8546 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.8168 -0.5769 0.0000 0.0001 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 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 -0.2887 -0.5001 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0700 0.0990 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1051 0.0606 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0116 -0.9926 0.0000 0.0000 0.0000 -0.0699 0.0000 0.0000 -0.0494 -0.0858 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( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2898 0.0219 -0.8163 0.0022 -0.0001 0.0000 0.0056 0.0000 0.0000 0.0163 0.0116 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 0.0195 0.0000 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2898 0.0219 0.4080 -0.0011 0.7070 -0.0019 -0.0028 -0.0049 -0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 -0.0169 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2899 0.0219 0.4082 -0.0011 -0.7069 0.0019 -0.0028 0.0049 0.0157 0.0027 -0.0120 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0103 -0.0097 0.0169 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.8640 0.0158 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.8611 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0800 0.0462 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2883 -0.0083 0.4093 0.0202 0.7069 -0.0019 -0.0039 -0.0132 -0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 -0.0169 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 0.0012 0.0213 0.0001 0.0000 -0.0059 0.0000 0.0000 -0.0162 0.0116 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 -0.0032 0.0000 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2882 -0.0083 0.4092 0.0202 -0.7070 0.0019 -0.0039 0.0132 0.0098 -0.0003 -0.0120 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0129 0.0169 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2879 -0.0053 -0.8146 0.0149 0.0001 0.0000 0.0158 0.0000 0.0000 0.0196 0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2870 0.0004 0.0000 0.8118 -0.0012 0.0000 -0.0001 0.0000 0.0503 0.0000 0.0000 0.0622 0.0462 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 -0.0010 -0.0107 -0.0010 -0.0185 0.0029 0.0051 -0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 0.0028 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2885 -0.0083 -0.8167 -0.0085 -0.0010 -0.0185 0.0134 -0.0033 0.0042 0.0119 0.0091 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 0.0028 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2880 -0.0083 0.4077 -0.0118 -0.7079 -0.0166 -0.0095 0.0099 0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 -0.0081 0.0196 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2879 -0.0053 0.4074 -0.0075 0.7054 -0.0129 -0.0079 -0.0137 -0.0194 0.0028 -0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2870 0.0004 0.0000 -0.4060 0.0006 0.0000 -0.7031 0.0010 -0.0251 -0.0435 -0.0616 0.0089 -0.0462 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8662 -0.0052 -0.0010 -0.0107 0.0008 0.0185 0.0029 -0.0051 0.0017 -0.0176 0.0091 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0016 -0.0028 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2878 -0.0083 0.4078 -0.0118 0.7079 0.0166 -0.0095 -0.0099 -0.0141 0.0034 -0.0057 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0057 -0.0081 -0.0196 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2886 -0.0083 -0.8167 -0.0085 0.0012 0.0185 0.0134 0.0033 -0.0042 0.0119 0.0091 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0058 0.0211 -0.0028 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2879 -0.0053 0.4073 -0.0075 -0.7054 0.0129 -0.0079 0.0137 0.0194 0.0028 -0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2870 0.0004 0.0000 -0.4059 0.0006 0.0000 0.7031 -0.0010 -0.0251 0.0435 0.0615 0.0089 -0.0462 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 109.9 90.0 110.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 144.5 234.0 144.0 232.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 35.5 234.1 36.0 232.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 144.5 235.4 144.0 236.9 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 90.0 359.5 90.0 358.5 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 35.5 235.4 36.0 236.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 89.6 0.3 88.7 0.8 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 89.6 109.3 88.7 108.8 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 34.8 234.8 33.8 234.8 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 90.4 0.3 91.3 0.8 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 145.2 234.8 146.2 234.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 90.4 109.3 91.3 108.8 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - 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 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - 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 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.21 10.49 0.101 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 /122. RY*( 9) P 17 1.08 10.49 0.095 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 /120. RY*( 7) P 17 0.81 10.49 0.082 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.81 10.49 0.082 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78612 131(g),135(g),139(g),129(v) 132(v),136(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69148 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69148 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78617 127(g),135(g),139(g),124(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69147 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78614 131(g),139(g),127(g),125(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 135(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78614 131(g),135(g),127(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25525 122(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 120(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 131(g),135(g),139(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96566 27. RY*( 2) C 1 0.00094 0.65358 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83841 30. RY*( 5) C 1 0.00003 2.13130 31. RY*( 6) C 1 0.00001 1.87784 32. RY*( 7) C 1 0.00001 1.87788 33. RY*( 8) C 1 0.00000 2.05747 34. RY*( 9) C 1 0.00000 3.62099 35. RY*( 10) C 1 0.00000 2.12692 36. RY*( 1) H 2 0.00059 0.56861 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56857 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81565 44. RY*( 1) H 4 0.00059 0.56857 45. RY*( 2) H 4 0.00007 2.06280 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96568 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65359 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00003 2.13144 53. RY*( 6) C 5 0.00001 1.87792 54. RY*( 7) C 5 0.00001 1.76430 55. RY*( 8) C 5 0.00000 3.58785 56. RY*( 9) C 5 0.00000 2.05745 57. RY*( 10) C 5 0.00000 2.27333 58. RY*( 1) H 6 0.00059 0.56860 59. RY*( 2) H 6 0.00007 2.06277 60. RY*( 3) H 6 0.00005 2.14039 61. RY*( 4) H 6 0.00000 2.81565 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06278 64. RY*( 3) H 7 0.00005 2.14040 65. RY*( 4) H 7 0.00000 2.81564 66. RY*( 1) H 8 0.00059 0.56860 67. RY*( 2) H 8 0.00007 2.06277 68. RY*( 3) H 8 0.00005 2.14039 69. RY*( 4) H 8 0.00000 2.81565 70. RY*( 1) C 9 0.00114 0.96566 71. RY*( 2) C 9 0.00094 0.65357 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83841 74. RY*( 5) C 9 0.00003 2.08005 75. RY*( 6) C 9 0.00002 1.92928 76. RY*( 7) C 9 0.00001 1.87030 77. RY*( 8) C 9 0.00000 3.56222 78. RY*( 9) C 9 0.00000 2.20559 79. RY*( 10) C 9 0.00000 2.04491 80. RY*( 1) H 10 0.00059 0.56857 81. RY*( 2) H 10 0.00005 2.12054 82. RY*( 3) H 10 0.00006 2.08265 83. RY*( 4) H 10 0.00000 2.81565 84. RY*( 1) H 11 0.00059 0.56859 85. RY*( 2) H 11 0.00005 2.12024 86. RY*( 3) H 11 0.00006 2.08295 87. RY*( 4) H 11 0.00000 2.81565 88. RY*( 1) H 12 0.00059 0.56858 89. RY*( 2) H 12 0.00006 2.10748 90. RY*( 3) H 12 0.00006 2.09570 91. RY*( 4) H 12 0.00000 2.81565 92. RY*( 1) C 13 0.00114 0.96566 93. RY*( 2) C 13 0.00094 0.65357 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83841 96. RY*( 5) C 13 0.00003 2.08006 97. RY*( 6) C 13 0.00002 1.92927 98. RY*( 7) C 13 0.00001 1.87031 99. RY*( 8) C 13 0.00000 3.56215 100. RY*( 9) C 13 0.00000 2.20553 101. RY*( 10) C 13 0.00000 2.04505 102. RY*( 1) H 14 0.00059 0.56857 103. RY*( 2) H 14 0.00005 2.12055 104. RY*( 3) H 14 0.00006 2.08264 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56858 107. RY*( 2) H 15 0.00006 2.10749 108. RY*( 3) H 15 0.00006 2.09570 109. RY*( 4) H 15 0.00000 2.81565 110. RY*( 1) H 16 0.00059 0.56859 111. RY*( 2) H 16 0.00005 2.12023 112. RY*( 3) H 16 0.00006 2.08296 113. RY*( 4) H 16 0.00000 2.81565 114. RY*( 1) P 17 0.00546 0.85501 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25257 124. BD*( 1) C 1 - H 2 0.00439 0.27760 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04344 0.03228 128. BD*( 1) C 5 - H 6 0.00439 0.27760 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27760 131. BD*( 1) C 5 - P 17 0.04345 0.03232 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27760 134. BD*( 1) C 9 - H 12 0.00439 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03230 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27761 138. BD*( 1) C 13 - H 16 0.00439 0.27760 139. BD*( 1) C 13 - P 17 0.04345 0.03230 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27-J an-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0,-4.380392,1.4 95681,-0.000112\H,0,-4.752928,2.523546,-0.000031\H,0,-4.753017,0.98188 6,-0.89031\H,0,-4.753126,0.981706,0.889936\C,0,-1.958583,-0.216839,0.0 0011\H,0,-2.318986,-0.739523,-0.889944\H,0,-0.865323,-0.225648,0.00003 \H,0,-2.318854,-0.739361,0.890313\C,0,-1.958775,2.352063,1.483064\H,0, -0.865524,2.356904,1.490579\H,0,-2.31954,3.384091,1.490633\H,0,-2.3188 54,1.842361,2.380747\C,0,-1.958592,2.351937,-1.483063\H,0,-0.86534,2.3 56894,-1.490376\H,0,-2.318451,1.842082,-2.380747\H,0,-2.319466,3.38392 5,-1.490831\P,0,-2.563992,1.49564,0.\\Version=ES64L-G09RevD.01\HF=-500 .8270117\RMSD=6.535e-10\Dipole=0.0000897,-0.0000601,0.0000008\Quadrupo le=12.9878655,-2.4994527,-10.4884128,-13.6948976,0.0000003,0.0000018\P G=C01 [X(C4H12P1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 11.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:51:30 2014.