Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86675/Gau-8840.inp" -scrdir="/home/scan-user-1/run/86675/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8841. 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.6367398.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- P(CH3)4 NBO ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.10013 1.98972 1.41584 H -1.45828 3.02263 1.42408 H -1.46042 1.48037 2.31359 H -0.00684 1.99256 1.42232 C -1.10146 -0.57828 -0.06725 H -1.46086 -1.10141 0.82296 H -1.46138 -1.10124 -0.95739 H -0.00821 -0.58621 -0.06795 C -3.52352 1.13394 -0.06706 H -3.89712 2.16141 -0.06696 H -3.89565 0.62037 -0.9576 H -3.89584 0.61947 0.82284 P -1.70722 1.13443 -0.06711 C -1.1004 1.9898 -1.55012 H -0.00711 1.99659 -1.55468 H -1.45704 1.47767 -2.44778 H -1.46266 3.02126 -1.56084 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100129 1.989718 1.415841 2 1 0 -1.458282 3.022634 1.424078 3 1 0 -1.460422 1.480370 2.313588 4 1 0 -0.006837 1.992563 1.422321 5 6 0 -1.101456 -0.578280 -0.067250 6 1 0 -1.460858 -1.101410 0.822964 7 1 0 -1.461379 -1.101236 -0.957387 8 1 0 -0.008215 -0.586209 -0.067947 9 6 0 -3.523525 1.133944 -0.067059 10 1 0 -3.897119 2.161415 -0.066957 11 1 0 -3.895652 0.620374 -0.957597 12 1 0 -3.895835 0.619466 0.822842 13 15 0 -1.707217 1.134431 -0.067114 14 6 0 -1.100398 1.989798 -1.550119 15 1 0 -0.007112 1.996593 -1.554683 16 1 0 -1.457038 1.477667 -2.447775 17 1 0 -1.462657 3.021260 -1.560841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093251 1.780397 0.000000 4 H 1.093315 1.779815 1.780339 0.000000 5 C 2.965497 3.913817 3.167852 3.166424 0.000000 6 H 3.168076 4.167624 2.981199 3.470746 1.093305 7 H 3.913657 4.762110 4.167010 4.165369 1.093331 8 H 3.166908 4.165644 3.471508 2.978417 1.093270 9 C 2.967186 3.171099 3.169209 3.914406 2.966164 10 H 3.170382 2.985433 3.473948 4.169023 3.914289 11 H 3.914494 4.169413 4.167804 4.761281 3.168126 12 H 3.169419 3.475395 2.982402 4.167623 3.167872 13 P 1.816378 2.418870 2.418331 2.417871 1.816680 14 C 2.965960 3.168703 3.913741 3.167220 2.965455 15 H 3.165240 3.468670 4.164387 2.977006 3.168598 16 H 3.913708 4.168713 4.761365 4.164834 3.165479 17 H 3.171142 2.984922 4.169598 3.475181 3.913817 6 7 8 9 10 6 H 0.000000 7 H 1.780352 0.000000 8 H 1.780260 1.779900 0.000000 9 C 3.169156 3.168778 3.913609 0.000000 10 H 4.168136 4.167803 4.761619 1.093283 0.000000 11 H 3.473206 2.981547 4.166472 1.093293 1.779901 12 H 2.981699 3.472262 4.166624 1.093265 1.780267 13 P 2.419074 2.418931 2.418101 1.816307 2.418753 14 C 3.913697 3.167984 3.166309 2.967068 3.170310 15 H 4.167038 3.473931 2.980143 3.914377 4.168051 16 H 4.165260 2.978592 3.467313 3.171170 3.477038 17 H 4.762241 4.166428 4.166290 3.168677 2.982888 11 12 13 14 15 11 H 0.000000 12 H 1.780439 0.000000 13 P 2.417946 2.418111 0.000000 14 C 3.168572 3.914489 1.816366 0.000000 15 H 4.167881 4.761436 2.417962 1.093317 0.000000 16 H 2.983692 4.169074 2.418253 1.093278 1.780220 17 H 3.470968 4.167843 2.418915 1.093280 1.780054 16 17 16 H 0.000000 17 H 1.780270 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 -0.873092 -1.456078 -0.645706 2 1 0 -0.783018 -1.493506 -1.734624 3 1 0 -0.443227 -2.367130 -0.220974 4 1 0 -1.931879 -1.403394 -0.378254 5 6 0 -0.160993 0.049107 1.808170 6 1 0 0.271803 -0.854244 2.246303 7 1 0 0.361444 0.923387 2.205746 8 1 0 -1.216701 0.109057 2.085886 9 6 0 1.757939 -0.098466 -0.448830 10 1 0 1.864708 -0.128556 -1.536471 11 1 0 2.289877 0.775464 -0.063370 12 1 0 2.201095 -1.002286 -0.022275 13 15 0 0.000547 -0.000097 -0.000644 14 6 0 -0.724281 1.505384 -0.712918 15 1 0 -1.783489 1.569057 -0.449543 16 1 0 -0.207327 2.387246 -0.325188 17 1 0 -0.628925 1.486677 -1.801871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3101666 3.3085044 3.3077145 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 262.6728632383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826997662 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -- -77.34287 -10.37614 -10.37612 -10.37611 -10.37608 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99273 Alpha occ. eigenvalues -- -0.89092 -0.89085 -0.89077 -0.73302 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63368 -0.60226 -0.60224 -0.57881 Alpha occ. eigenvalues -- -0.57875 -0.57870 -0.53935 -0.53929 -0.53923 Alpha virt. eigenvalues -- -0.11019 -0.11007 -0.10990 -0.10151 -0.05102 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03829 -0.03821 -0.03815 Alpha virt. eigenvalues -- 0.00635 0.00637 0.00643 0.02554 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19713 0.19722 0.19728 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29673 0.43566 0.43580 0.43597 Alpha virt. eigenvalues -- 0.46733 0.46744 0.46748 0.47407 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57659 0.57683 0.57724 0.68532 Alpha virt. eigenvalues -- 0.68551 0.68562 0.69734 0.69736 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71607 0.71624 0.71627 0.74107 Alpha virt. eigenvalues -- 0.74110 0.81606 0.81616 0.81616 1.09525 Alpha virt. eigenvalues -- 1.09567 1.09606 1.22818 1.22823 1.22832 Alpha virt. eigenvalues -- 1.23845 1.30719 1.30720 1.50497 1.50569 Alpha virt. eigenvalues -- 1.50650 1.75105 1.85231 1.85235 1.85238 Alpha virt. eigenvalues -- 1.85333 1.87440 1.87440 1.88007 1.88013 Alpha virt. eigenvalues -- 1.88023 1.93273 1.93278 1.93280 1.96526 Alpha virt. eigenvalues -- 1.96534 1.96536 2.14664 2.14674 2.14690 Alpha virt. eigenvalues -- 2.19082 2.19098 2.19115 2.19398 2.19402 Alpha virt. eigenvalues -- 2.41978 2.47514 2.47520 2.47530 2.61135 Alpha virt. eigenvalues -- 2.61137 2.65351 2.65367 2.65382 2.67370 Alpha virt. eigenvalues -- 2.67392 2.67405 2.95827 3.00650 3.00652 Alpha virt. eigenvalues -- 3.00657 3.22456 3.22465 3.22467 3.24335 Alpha virt. eigenvalues -- 3.24338 3.25159 3.25162 3.25168 3.34969 Alpha virt. eigenvalues -- 4.26249 4.27335 4.27340 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34287 -10.37614 -10.37612 -10.37611 -10.37608 1 1 C 1S 0.00000 -0.03331 -0.10910 0.98513 0.04911 2 2S 0.00007 -0.00156 -0.00538 0.04983 0.00263 3 2PX 0.00004 -0.00005 -0.00001 0.00020 0.00001 4 2PY 0.00007 -0.00001 -0.00008 0.00033 0.00001 5 2PZ 0.00003 0.00000 0.00000 0.00015 -0.00004 6 3S 0.00069 -0.00032 0.00086 -0.01642 -0.00180 7 3PX -0.00003 -0.00021 -0.00041 -0.00101 -0.00054 8 3PY -0.00006 -0.00066 -0.00043 -0.00167 -0.00086 9 3PZ -0.00003 -0.00033 -0.00033 -0.00077 -0.00021 10 4XX -0.00002 0.00027 0.00101 -0.00891 -0.00043 11 4YY -0.00011 0.00030 0.00094 -0.00908 -0.00047 12 4ZZ 0.00000 0.00032 0.00101 -0.00887 -0.00046 13 4XY -0.00009 -0.00005 -0.00001 -0.00018 -0.00003 14 4XZ -0.00004 -0.00002 0.00001 -0.00007 -0.00004 15 4YZ -0.00007 0.00000 0.00000 -0.00013 -0.00006 16 2 H 1S -0.00007 0.00005 0.00006 -0.00009 0.00001 17 2S -0.00033 -0.00058 -0.00078 0.00174 0.00026 18 3PX -0.00001 -0.00004 0.00000 0.00004 0.00002 19 3PY -0.00002 -0.00002 -0.00005 0.00002 0.00004 20 3PZ -0.00003 -0.00003 -0.00001 -0.00023 0.00001 21 3 H 1S -0.00007 0.00005 0.00002 -0.00010 0.00004 22 2S -0.00033 -0.00061 -0.00001 0.00186 -0.00046 23 3PX 0.00000 -0.00003 0.00000 0.00012 0.00001 24 3PY -0.00004 -0.00004 0.00006 -0.00016 -0.00006 25 3PZ 0.00000 0.00001 0.00000 0.00012 -0.00002 26 4 H 1S -0.00007 0.00001 0.00006 -0.00010 0.00004 27 2S -0.00033 0.00018 -0.00072 0.00181 -0.00047 28 3PX -0.00004 0.00004 -0.00001 -0.00021 -0.00006 29 3PY -0.00001 0.00004 -0.00004 0.00005 -0.00001 30 3PZ 0.00000 0.00001 0.00001 0.00008 -0.00002 31 5 C 1S 0.00000 -0.01854 -0.03031 -0.05334 0.99086 32 2S 0.00007 -0.00081 -0.00141 -0.00254 0.05012 33 2PX 0.00001 -0.00004 0.00001 0.00002 0.00004 34 2PY 0.00000 0.00000 -0.00004 0.00003 -0.00001 35 2PZ -0.00009 0.00002 0.00003 0.00004 -0.00041 36 3S 0.00068 -0.00055 -0.00037 -0.00018 -0.01653 37 3PX -0.00001 0.00010 -0.00012 -0.00017 -0.00019 38 3PY 0.00000 0.00001 0.00019 -0.00010 0.00005 39 3PZ 0.00007 0.00077 0.00074 0.00088 0.00212 40 4XX 0.00002 0.00018 0.00029 0.00050 -0.00888 41 4YY 0.00002 0.00019 0.00029 0.00050 -0.00887 42 4ZZ -0.00018 0.00013 0.00022 0.00043 -0.00927 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00005 -0.00001 -0.00002 0.00004 45 4YZ -0.00001 0.00000 0.00004 -0.00003 -0.00001 46 6 H 1S -0.00007 0.00005 0.00001 0.00006 -0.00010 47 2S -0.00033 -0.00057 0.00018 -0.00064 0.00181 48 3PX 0.00001 -0.00002 -0.00001 0.00002 0.00010 49 3PY -0.00002 -0.00003 0.00001 0.00000 -0.00020 50 3PZ 0.00003 0.00004 -0.00005 0.00004 0.00005 51 7 H 1S -0.00007 0.00005 0.00005 0.00002 -0.00010 52 2S -0.00033 -0.00056 -0.00065 0.00002 0.00182 53 3PX 0.00001 -0.00002 0.00002 0.00000 0.00012 54 3PY 0.00002 0.00003 0.00000 -0.00002 0.00019 55 3PZ 0.00003 0.00004 0.00005 -0.00004 0.00004 56 8 H 1S -0.00007 0.00001 0.00005 0.00006 -0.00009 57 2S -0.00033 0.00021 -0.00053 -0.00070 0.00180 58 3PX -0.00003 0.00002 -0.00002 -0.00002 -0.00023 59 3PY 0.00000 0.00000 -0.00003 0.00002 0.00001 60 3PZ 0.00002 -0.00005 0.00004 0.00004 0.00002 61 9 C 1S 0.00000 0.99091 0.04611 0.03755 0.02201 62 2S 0.00007 0.05009 0.00245 0.00204 0.00126 63 2PX -0.00009 -0.00041 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00002 -0.00004 0.00003 0.00000 65 2PZ 0.00002 0.00010 0.00002 0.00002 -0.00004 66 3S 0.00069 -0.01633 -0.00156 -0.00160 -0.00138 67 3PX 0.00007 0.00188 0.00080 0.00093 0.00100 68 3PY 0.00000 -0.00011 0.00011 -0.00018 -0.00005 69 3PZ -0.00002 -0.00048 -0.00029 -0.00034 -0.00009 70 4XX -0.00017 -0.00923 -0.00048 -0.00042 -0.00025 71 4YY 0.00002 -0.00888 -0.00040 -0.00031 -0.00017 72 4ZZ 0.00001 -0.00890 -0.00039 -0.00031 -0.00020 73 4XY 0.00001 0.00002 0.00005 -0.00003 0.00001 74 4XZ 0.00006 0.00011 0.00000 0.00001 0.00006 75 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 76 10 H 1S -0.00007 -0.00010 0.00004 0.00005 0.00001 77 2S -0.00033 0.00188 -0.00040 -0.00054 0.00020 78 3PX 0.00002 -0.00003 0.00003 0.00004 -0.00004 79 3PY 0.00000 0.00000 -0.00003 0.00002 0.00000 80 3PZ -0.00003 -0.00023 -0.00004 -0.00005 0.00001 81 11 H 1S -0.00007 -0.00010 0.00004 0.00001 0.00005 82 2S -0.00033 0.00187 -0.00046 0.00024 -0.00052 83 3PX 0.00003 0.00007 0.00006 -0.00004 0.00004 84 3PY 0.00002 0.00020 0.00001 0.00000 0.00003 85 3PZ 0.00001 0.00010 0.00002 0.00002 -0.00002 86 12 H 1S -0.00007 -0.00010 0.00000 0.00004 0.00005 87 2S -0.00033 0.00186 0.00036 -0.00042 -0.00053 88 3PX 0.00003 0.00005 -0.00005 0.00005 0.00004 89 3PY -0.00002 -0.00020 0.00000 -0.00001 -0.00004 90 3PZ 0.00001 0.00011 0.00001 0.00003 -0.00002 91 13 P 1S 0.99624 -0.00001 -0.00001 -0.00001 -0.00001 92 2S 0.01418 -0.00015 -0.00015 -0.00018 -0.00018 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.02733 -0.00050 -0.00050 -0.00060 -0.00062 97 3PX 0.00000 0.00044 -0.00013 -0.00021 -0.00005 98 3PY 0.00000 -0.00003 0.00040 -0.00031 0.00001 99 3PZ 0.00000 -0.00010 -0.00017 -0.00020 0.00042 100 4S 0.00415 0.00709 0.00712 0.00858 0.00876 101 4PX 0.00000 0.00230 -0.00068 -0.00110 -0.00024 102 4PY 0.00000 -0.00016 0.00208 -0.00163 0.00004 103 4PZ 0.00000 -0.00053 -0.00089 -0.00104 0.00219 104 5XX 0.00945 -0.00006 -0.00011 -0.00012 -0.00014 105 5YY 0.00946 -0.00012 -0.00008 -0.00010 -0.00014 106 5ZZ 0.00946 -0.00012 -0.00011 -0.00014 -0.00008 107 5XY 0.00000 0.00000 -0.00003 0.00002 0.00000 108 5XZ 0.00000 -0.00002 0.00001 0.00001 -0.00001 109 5YZ 0.00000 0.00000 -0.00002 0.00002 0.00000 110 14 C 1S 0.00000 -0.05060 0.98537 0.10572 0.03492 111 2S 0.00007 -0.00243 0.04981 0.00548 0.00191 112 2PX 0.00004 -0.00005 0.00016 0.00004 0.00001 113 2PY -0.00007 0.00002 -0.00035 0.00000 -0.00001 114 2PZ 0.00003 0.00000 0.00016 0.00004 -0.00004 115 3S 0.00069 -0.00005 -0.01625 -0.00267 -0.00158 116 3PX -0.00003 -0.00014 -0.00075 -0.00052 -0.00045 117 3PY 0.00006 0.00064 0.00162 0.00079 0.00088 118 3PZ -0.00003 -0.00035 -0.00076 -0.00052 -0.00025 119 4XX -0.00001 0.00044 -0.00889 -0.00093 -0.00030 120 4YY -0.00012 0.00045 -0.00908 -0.00105 -0.00034 121 4ZZ -0.00001 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-0.021446 -0.021385 0.345331 -0.021430 14 C -0.032275 -0.001781 0.001668 -0.001809 -0.032293 0.001668 15 H -0.001817 -0.000139 0.000006 0.000791 -0.001795 0.000005 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001806 0.000006 17 H -0.001772 0.000781 0.000005 -0.000136 0.001668 -0.000029 7 8 9 10 11 12 1 C 0.001668 -0.001804 -0.032208 -0.001786 0.001666 -0.001795 2 H -0.000029 0.000006 -0.001782 0.000778 0.000005 -0.000137 3 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000782 4 H 0.000006 0.000788 0.001667 0.000006 -0.000029 0.000006 5 C 0.377509 0.377483 -0.032277 0.001667 -0.001800 -0.001795 6 H -0.016354 -0.016363 -0.001788 0.000005 -0.000137 0.000784 7 H 0.484113 -0.016395 -0.001790 0.000006 0.000784 -0.000137 8 H -0.016395 0.484189 0.001669 -0.000029 0.000006 0.000006 9 C -0.001790 0.001669 5.135701 0.377516 0.377502 0.377531 10 H 0.000006 -0.000029 0.377516 0.484001 -0.016388 -0.016356 11 H 0.000784 0.000006 0.377502 -0.016388 0.484051 -0.016344 12 H -0.000137 0.000006 0.377531 -0.016356 -0.016344 0.483981 13 P -0.021424 -0.021413 0.345232 -0.021422 -0.021417 -0.021433 14 C -0.001794 -0.001801 -0.032213 -0.001788 -0.001794 0.001666 15 H -0.000136 0.000785 0.001666 0.000006 0.000006 -0.000029 16 H 0.000792 -0.000139 -0.001782 -0.000136 0.000779 0.000005 17 H 0.000006 0.000006 -0.001794 0.000784 -0.000138 0.000006 13 14 15 16 17 1 C 0.345291 -0.032275 -0.001817 0.001669 -0.001772 2 H -0.021453 -0.001781 -0.000139 0.000006 0.000781 3 H -0.021446 0.001668 0.000006 -0.000029 0.000005 4 H -0.021385 -0.001809 0.000791 0.000006 -0.000136 5 C 0.345331 -0.032293 -0.001795 -0.001806 0.001668 6 H -0.021430 0.001668 0.000005 0.000006 -0.000029 7 H -0.021424 -0.001794 -0.000136 0.000792 0.000006 8 H -0.021413 -0.001801 0.000785 -0.000139 0.000006 9 C 0.345232 -0.032213 0.001666 -0.001782 -0.001794 10 H -0.021422 -0.001788 0.000006 -0.000136 0.000784 11 H -0.021417 -0.001794 0.000006 0.000779 -0.000138 12 H -0.021433 0.001666 -0.000029 0.000005 0.000006 13 P 13.150349 0.345320 -0.021392 -0.021444 -0.021454 14 C 0.345320 5.135747 0.377474 0.377515 0.377545 15 H -0.021392 0.377474 0.484108 -0.016367 -0.016378 16 H -0.021444 0.377515 -0.016367 0.484055 -0.016348 17 H -0.021454 0.377545 -0.016378 -0.016348 0.483993 Mulliken charges: 1 1 C -0.511039 2 H 0.193250 3 H 0.193226 4 H 0.193189 5 C -0.511074 6 H 0.193200 7 H 0.193171 8 H 0.193144 9 C -0.511058 10 H 0.193273 11 H 0.193243 12 H 0.193260 13 P 0.725590 14 C -0.511055 15 H 0.193205 16 H 0.193220 17 H 0.193256 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068625 5 C 0.068441 9 C 0.068718 13 P 0.725590 14 C 0.068625 Electronic spatial extent (au): = 603.1456 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0005 Z= -0.0021 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2568 YY= -31.2637 ZZ= -31.2682 XY= -0.0008 XZ= 0.0011 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0061 YY= -0.0008 ZZ= -0.0053 XY= -0.0008 XZ= 0.0011 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8946 YYY= 0.1403 ZZZ= 2.2235 XYY= -1.4970 XXY= -0.2729 XXZ= -0.9674 XZZ= -0.3836 YZZ= 0.1349 YYZ= -1.2814 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.4247 YYYY= -235.0981 ZZZZ= -231.2536 XXXY= -0.3421 XXXZ= -4.2708 YYYX= 0.5346 YYYZ= -1.0582 ZZZX= -1.4914 ZZZY= 0.3416 XXYY= -79.3527 XXZZ= -83.0748 YYZZ= -81.1668 XXYZ= 0.7099 YYXZ= 5.7755 ZZXY= -0.1999 N-N= 2.626728632383D+02 E-N=-1.693562684932D+03 KE= 4.978539624441D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342865 106.043708 2 O -10.376142 15.881799 3 O -10.376118 15.881803 4 O -10.376106 15.881876 5 O -10.376078 15.881894 6 O -6.808277 15.682461 7 O -4.969821 14.704884 8 O -4.969821 14.704885 9 O -4.969819 14.704861 10 O -0.992728 1.499402 11 O -0.890920 1.374137 12 O -0.890853 1.374193 13 O -0.890771 1.374135 14 O -0.733019 1.627653 15 O -0.633778 1.029733 16 O -0.633750 1.029764 17 O -0.633680 1.029816 18 O -0.602261 0.965641 19 O -0.602238 0.965663 20 O -0.578807 1.048122 21 O -0.578750 1.048139 22 O -0.578699 1.048136 23 O -0.539347 1.381354 24 O -0.539291 1.381477 25 O -0.539230 1.381445 26 V -0.110187 1.504541 27 V -0.110070 1.504194 28 V -0.109905 1.503723 29 V -0.101512 0.893202 30 V -0.051019 2.726404 31 V -0.041296 0.829301 32 V -0.041275 0.829345 33 V -0.038293 0.863360 34 V -0.038212 0.863021 35 V -0.038148 0.862691 36 V 0.006352 1.143017 37 V 0.006369 1.143936 38 V 0.006426 1.143451 39 V 0.025538 1.012228 40 V 0.025560 1.012178 41 V 0.025610 1.012277 42 V 0.197127 1.952624 43 V 0.197217 1.952185 44 V 0.197281 1.951732 45 V 0.247602 1.734999 46 V 0.247615 1.735090 47 V 0.296730 1.650397 48 V 0.435664 1.924980 49 V 0.435804 1.924606 50 V 0.435968 1.925465 51 V 0.467331 1.878280 52 V 0.467444 1.878321 53 V 0.467483 1.878886 54 V 0.474066 1.859387 55 V 0.569671 1.890869 56 V 0.569674 1.890871 57 V 0.576588 1.779475 58 V 0.576830 1.779428 59 V 0.577244 1.779619 60 V 0.685318 2.263942 61 V 0.685507 2.265029 62 V 0.685616 2.265768 63 V 0.697342 2.477813 64 V 0.697360 2.477618 65 V 0.697423 2.477280 66 V 0.711093 2.552162 67 V 0.716069 2.658788 68 V 0.716237 2.657802 69 V 0.716273 2.657128 70 V 0.741075 2.422128 71 V 0.741097 2.422249 72 V 0.816056 2.752822 73 V 0.816155 2.752574 74 V 0.816162 2.752575 75 V 1.095249 2.254016 76 V 1.095670 2.254632 77 V 1.096057 2.255165 78 V 1.228177 2.454498 79 V 1.228226 2.454469 80 V 1.228320 2.454589 81 V 1.238446 2.314868 82 V 1.307195 2.553964 83 V 1.307203 2.553989 84 V 1.504968 2.728385 85 V 1.505693 2.729211 86 V 1.506500 2.730139 87 V 1.751054 3.727986 88 V 1.852307 2.841623 89 V 1.852351 2.841674 90 V 1.852380 2.841459 91 V 1.853330 2.835656 92 V 1.874396 3.113476 93 V 1.874401 3.113479 94 V 1.880066 3.197135 95 V 1.880125 3.197256 96 V 1.880228 3.197515 97 V 1.932734 3.277310 98 V 1.932781 3.277488 99 V 1.932801 3.277220 100 V 1.965259 3.591073 101 V 1.965342 3.591693 102 V 1.965364 3.591634 103 V 2.146643 3.208326 104 V 2.146740 3.208500 105 V 2.146902 3.208640 106 V 2.190821 3.327480 107 V 2.190980 3.327917 108 V 2.191154 3.328158 109 V 2.193984 3.379082 110 V 2.194021 3.379076 111 V 2.419776 3.507274 112 V 2.475141 3.540587 113 V 2.475200 3.540616 114 V 2.475296 3.540663 115 V 2.611349 3.783919 116 V 2.611373 3.783965 117 V 2.653512 3.780408 118 V 2.653671 3.780645 119 V 2.653822 3.780796 120 V 2.673695 3.825172 121 V 2.673918 3.825380 122 V 2.674051 3.825608 123 V 2.958270 5.191348 124 V 3.006500 4.925846 125 V 3.006522 4.925762 126 V 3.006566 4.925768 127 V 3.224560 5.073358 128 V 3.224649 5.073267 129 V 3.224669 5.073255 130 V 3.243347 5.076118 131 V 3.243380 5.076227 132 V 3.251587 5.055323 133 V 3.251621 5.055331 134 V 3.251681 5.055226 135 V 3.349692 10.516594 136 V 4.262487 9.986789 137 V 4.273352 10.004999 138 V 4.273404 10.005165 139 V 4.273466 10.005230 Total kinetic energy from orbitals= 4.978539624441D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4 NBO 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 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10825 5 C 1 px Val( 2p) 1.29275 -0.31258 6 C 1 px Ryd( 3p) 0.00128 0.49394 7 C 1 py Val( 2p) 1.24908 -0.33063 8 C 1 py Ryd( 3p) 0.00201 0.47765 9 C 1 pz Val( 2p) 1.30420 -0.30794 10 C 1 pz Ryd( 3p) 0.00109 0.49839 11 C 1 dxy Ryd( 3d) 0.00079 1.96960 12 C 1 dxz Ryd( 3d) 0.00043 1.90999 13 C 1 dyz Ryd( 3d) 0.00053 1.93009 14 C 1 dx2y2 Ryd( 3d) 0.00051 2.12175 15 C 1 dz2 Ryd( 3d) 0.00075 2.29607 16 H 2 S Val( 1S) 0.70109 -0.07615 17 H 2 S Ryd( 2S) 0.00056 0.49615 18 H 2 px Ryd( 2p) 0.00006 2.13809 19 H 2 py Ryd( 2p) 0.00008 2.12417 20 H 2 pz Ryd( 2p) 0.00034 2.83368 21 H 3 S Val( 1S) 0.70114 -0.07619 22 H 3 S Ryd( 2S) 0.00056 0.49626 23 H 3 px Ryd( 2p) 0.00010 2.23865 24 H 3 py Ryd( 2p) 0.00030 2.61717 25 H 3 pz Ryd( 2p) 0.00009 2.24011 26 H 4 S Val( 1S) 0.70116 -0.07633 27 H 4 S Ryd( 2S) 0.00056 0.49644 28 H 4 px Ryd( 2p) 0.00033 2.79469 29 H 4 py Ryd( 2p) 0.00008 2.12381 30 H 4 pz Ryd( 2p) 0.00007 2.17737 31 C 5 S Cor( 1S) 1.99942 -10.25524 32 C 5 S Val( 2S) 1.20601 -0.52894 33 C 5 S Ryd( 3S) 0.00142 1.00847 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.31659 -0.30270 36 C 5 px Ryd( 3p) 0.00089 0.50294 37 C 5 py Val( 2p) 1.31746 -0.30239 38 C 5 py Ryd( 3p) 0.00087 0.50352 39 C 5 pz Val( 2p) 1.21183 -0.34589 40 C 5 pz Ryd( 3p) 0.00263 0.46379 41 C 5 dxy Ryd( 3d) 0.00062 2.13234 42 C 5 dxz Ryd( 3d) 0.00013 1.86990 43 C 5 dyz Ryd( 3d) 0.00018 1.96279 44 C 5 dx2y2 Ryd( 3d) 0.00069 2.22050 45 C 5 dz2 Ryd( 3d) 0.00138 2.04189 46 H 6 S Val( 1S) 0.70116 -0.07617 47 H 6 S Ryd( 2S) 0.00056 0.49620 48 H 6 px Ryd( 2p) 0.00009 2.24878 49 H 6 py Ryd( 2p) 0.00024 2.61573 50 H 6 pz Ryd( 2p) 0.00016 2.23139 51 H 7 S Val( 1S) 0.70117 -0.07622 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00011 2.29861 54 H 7 py Ryd( 2p) 0.00022 2.58624 55 H 7 pz Ryd( 2p) 0.00015 2.21106 56 H 8 S Val( 1S) 0.70122 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49636 58 H 8 px Ryd( 2p) 0.00031 2.79124 59 H 8 py Ryd( 2p) 0.00005 2.14256 60 H 8 pz Ryd( 2p) 0.00013 2.16240 61 C 9 S Cor( 1S) 1.99942 -10.25528 62 C 9 S Val( 2S) 1.20598 -0.52903 63 C 9 S Ryd( 3S) 0.00141 1.00817 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.21770 -0.34358 66 C 9 px Ryd( 3p) 0.00253 0.46586 67 C 9 py Val( 2p) 1.31722 -0.30256 68 C 9 py Ryd( 3p) 0.00087 0.50302 69 C 9 pz Val( 2p) 1.31113 -0.30511 70 C 9 pz Ryd( 3p) 0.00098 0.50089 71 C 9 dxy Ryd( 3d) 0.00029 2.05425 72 C 9 dxz Ryd( 3d) 0.00029 1.83966 73 C 9 dyz Ryd( 3d) 0.00052 2.03933 74 C 9 dx2y2 Ryd( 3d) 0.00106 2.00790 75 C 9 dz2 Ryd( 3d) 0.00085 2.28621 76 H 10 S Val( 1S) 0.70107 -0.07618 77 H 10 S Ryd( 2S) 0.00056 0.49622 78 H 10 px Ryd( 2p) 0.00010 2.12272 79 H 10 py Ryd( 2p) 0.00005 2.14092 80 H 10 pz Ryd( 2p) 0.00033 2.83212 81 H 11 S Val( 1S) 0.70110 -0.07628 82 H 11 S Ryd( 2S) 0.00056 0.49633 83 H 11 px Ryd( 2p) 0.00018 2.28705 84 H 11 py Ryd( 2p) 0.00022 2.58471 85 H 11 pz Ryd( 2p) 0.00008 2.22400 86 H 12 S Val( 1S) 0.70110 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00016 2.23533 89 H 12 py Ryd( 2p) 0.00024 2.61711 90 H 12 pz Ryd( 2p) 0.00009 2.24330 91 P 13 S Cor( 1S) 2.00000 -76.49168 92 P 13 S Cor( 2S) 1.99865 -7.46652 93 P 13 S Val( 3S) 1.03691 -0.56885 94 P 13 S Ryd( 4S) 0.00204 0.50111 95 P 13 S Ryd( 5S) 0.00000 3.25250 96 P 13 px Cor( 2p) 1.99983 -4.96019 97 P 13 px Val( 3p) 0.75033 -0.24726 98 P 13 px Ryd( 4p) 0.00056 0.22913 99 P 13 py Cor( 2p) 1.99983 -4.96020 100 P 13 py Val( 3p) 0.75038 -0.24742 101 P 13 py Ryd( 4p) 0.00056 0.22893 102 P 13 pz Cor( 2p) 1.99983 -4.96020 103 P 13 pz Val( 3p) 0.75052 -0.24758 104 P 13 pz Ryd( 4p) 0.00056 0.22865 105 P 13 dxy Ryd( 3d) 0.00850 0.78447 106 P 13 dxz Ryd( 3d) 0.00631 0.71182 107 P 13 dyz Ryd( 3d) 0.00737 0.74712 108 P 13 dx2y2 Ryd( 3d) 0.00957 0.81978 109 P 13 dz2 Ryd( 3d) 0.01121 0.87423 110 C 14 S Cor( 1S) 1.99942 -10.25526 111 C 14 S Val( 2S) 1.20598 -0.52900 112 C 14 S Ryd( 3S) 0.00142 1.00832 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.30048 -0.30943 115 C 14 px Ryd( 3p) 0.00115 0.49683 116 C 14 py Val( 2p) 1.24431 -0.33260 117 C 14 py Ryd( 3p) 0.00209 0.47585 118 C 14 pz Val( 2p) 1.30127 -0.30916 119 C 14 pz Ryd( 3p) 0.00114 0.49732 120 C 14 dxy Ryd( 3d) 0.00067 1.99380 121 C 14 dxz Ryd( 3d) 0.00043 1.91599 122 C 14 dyz Ryd( 3d) 0.00058 1.91047 123 C 14 dx2y2 Ryd( 3d) 0.00061 2.10911 124 C 14 dz2 Ryd( 3d) 0.00071 2.29803 125 H 15 S Val( 1S) 0.70114 -0.07632 126 H 15 S Ryd( 2S) 0.00056 0.49639 127 H 15 px Ryd( 2p) 0.00033 2.79592 128 H 15 py Ryd( 2p) 0.00009 2.12470 129 H 15 pz Ryd( 2p) 0.00007 2.17519 130 H 16 S Val( 1S) 0.70114 -0.07623 131 H 16 S Ryd( 2S) 0.00056 0.49629 132 H 16 px Ryd( 2p) 0.00011 2.28867 133 H 16 py Ryd( 2p) 0.00029 2.58537 134 H 16 pz Ryd( 2p) 0.00009 2.22185 135 H 17 S Val( 1S) 0.70109 -0.07615 136 H 17 S Ryd( 2S) 0.00056 0.49615 137 H 17 px Ryd( 2p) 0.00006 2.14077 138 H 17 py Ryd( 2p) 0.00008 2.12158 139 H 17 pz Ryd( 2p) 0.00034 2.83352 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06026 1.99942 5.05202 0.00882 7.06026 H 2 0.29787 0.00000 0.70109 0.00104 0.70213 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29779 0.00000 0.70116 0.00105 0.70221 C 5 -1.06013 1.99942 5.05188 0.00883 7.06013 H 6 0.29780 0.00000 0.70116 0.00104 0.70220 H 7 0.29778 0.00000 0.70117 0.00104 0.70222 H 8 0.29774 0.00000 0.70122 0.00105 0.70226 C 9 -1.06027 1.99942 5.05204 0.00882 7.06027 H 10 0.29788 0.00000 0.70107 0.00104 0.70212 H 11 0.29785 0.00000 0.70110 0.00104 0.70215 H 12 0.29786 0.00000 0.70110 0.00104 0.70214 P 13 1.66705 9.99814 3.28815 0.04667 13.33295 C 14 -1.06028 1.99942 5.05204 0.00882 7.06028 H 15 0.29781 0.00000 0.70114 0.00105 0.70219 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 H 17 0.29787 0.00000 0.70109 0.00104 0.70213 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) P 13 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72323 0.27677 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 13 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72743 ( 99.148% of 32) ================== ============================ Total Lewis 49.72323 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22647 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27677 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98387) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0748 0.0111 0.0248 0.0181 0.8626 0.0057 -0.0020 0.0062 0.0038 0.0003 -0.0193 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0002 -0.0033 -0.0218 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3443 -0.0118 -0.7186 -0.0162 0.3394 -0.0090 -0.0124 0.0097 -0.0119 -0.0051 -0.0038 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0066 0.0198 -0.0069 3. (1.98382) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) 0.0001 -0.4986 0.0070 -0.0005 0.8379 0.0086 -0.0466 0.0183 -0.2148 0.0086 0.0063 0.0108 -0.0035 -0.0143 0.0077 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0216 -0.0016 0.0039 4. (1.98031) BD ( 1) C 1 - P 13 ( 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 0.4159 -0.0076 0.6925 -0.0127 0.3065 -0.0056 0.0194 0.0086 0.0143 -0.0103 -0.0090 ( 40.43%) 0.6358* P 13 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 -0.4137 0.0006 0.0000 -0.6903 0.0010 0.0000 -0.3062 0.0004 0.0616 0.0273 0.0456 -0.0329 -0.0286 5. (1.98389) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.3443 -0.0029 -0.7176 0.0026 0.3417 0.0216 -0.0141 0.0032 -0.0070 -0.0107 -0.0076 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0079 0.0170 -0.0115 6. (1.98388) 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 -0.0071 0.0005 0.4157 -0.0031 0.6941 -0.0013 0.3095 0.0217 0.0161 0.0032 0.0056 -0.0079 -0.0081 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0096 -0.0167 -0.0107 7. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) 0.0001 -0.4986 0.0070 -0.0005 0.8379 -0.0002 -0.0473 -0.0005 -0.2145 -0.0220 0.0019 0.0026 -0.0002 -0.0184 0.0090 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0203 0.0012 0.0085 8. (1.98029) BD ( 1) C 5 - P 13 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.0772 0.0014 0.0235 -0.0004 0.8602 -0.0158 0.0001 0.0045 -0.0014 -0.0002 -0.0287 ( 40.43%) 0.6358* P 13 s( 24.98%)p 2.97( 74.17%)d 0.03( 0.85%) 0.0000 -0.0001 -0.4998 0.0007 0.0000 0.0000 0.0763 -0.0002 0.0000 -0.0233 0.0000 0.0000 -0.8575 0.0013 0.0004 0.0141 -0.0043 -0.0005 -0.0911 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.79%) 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 -0.0787 -0.0217 0.0237 0.0012 0.8623 0.0032 0.0001 -0.0029 -0.0007 -0.0015 -0.0205 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0051 -0.0007 -0.0214 10. (1.98381) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4166 0.0208 0.6943 -0.0031 0.3078 -0.0064 0.0097 0.0042 0.0134 -0.0103 -0.0057 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0132 -0.0164 -0.0065 11. (1.98383) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3461 0.0210 -0.7174 0.0007 0.3403 -0.0065 -0.0074 0.0032 -0.0147 -0.0114 -0.0046 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0115 0.0173 -0.0073 12. (1.98031) BD ( 1) C 9 - P 13 ( 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 0.8361 -0.0153 -0.0467 0.0009 -0.2128 0.0039 0.0026 0.0120 -0.0007 -0.0235 0.0119 ( 40.43%) 0.6359* P 13 s( 25.02%)p 2.96( 74.13%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5002 0.0009 0.0000 0.0000 -0.8330 0.0012 0.0000 0.0467 -0.0001 0.0000 0.2129 -0.0003 0.0084 0.0382 -0.0021 -0.0746 0.0377 13. (1.98031) BD ( 1) P 13 - C 14 ( 40.43%) 0.6358* P 13 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 -0.3432 0.0005 0.0000 0.7137 -0.0010 0.0000 -0.3380 0.0004 -0.0529 0.0250 -0.0520 -0.0422 -0.0248 ( 59.57%) 0.7718* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3450 -0.0063 -0.7161 0.0131 0.3384 -0.0062 -0.0166 0.0079 -0.0163 -0.0133 -0.0078 14. (1.98382) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8388 0.0068 -0.0455 -0.0186 -0.2117 0.0095 -0.0028 0.0112 0.0023 -0.0153 0.0076 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0214 0.0039 0.0037 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4130 -0.0101 0.6953 0.0169 0.3103 -0.0097 0.0136 0.0102 0.0105 -0.0031 -0.0046 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0085 -0.0194 -0.0061 16. (1.98387) BD ( 1) C 14 - H 17 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.0783 0.0092 0.0201 -0.0188 0.8624 0.0065 0.0022 0.0058 -0.0058 0.0009 -0.0189 ( 35.21%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0005 0.0023 -0.0219 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) P 13 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 21. (1.99865) CR ( 2) P 13 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 22. (1.99983) CR ( 3) P 13 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 23. (1.99983) CR ( 4) P 13 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 24. (1.99983) CR ( 5) P 13 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 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.13%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7795 0.0565 -0.0087 -0.2774 -0.0148 -0.4836 -0.0066 -0.2232 0.1126 0.0485 0.0805 -0.0565 -0.0548 27. (0.00094) RY*( 2) C 1 s( 0.01%)p 1.00( 91.71%)d 0.09( 8.28%) 0.0000 -0.0002 0.0087 0.0007 -0.0061 -0.8209 0.0035 0.4927 -0.0002 -0.0193 -0.1158 0.0074 -0.0201 -0.2618 0.0206 28. (0.00094) RY*( 3) C 1 s( 0.01%)p 1.00( 91.66%)d 0.09( 8.33%) 0.0000 -0.0003 0.0090 0.0007 -0.0015 -0.1936 -0.0023 -0.2875 0.0066 0.8924 -0.0139 0.0543 0.1517 0.0154 0.2385 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 0.0478 -0.0137 0.3617 -0.0228 0.6028 -0.0101 0.2669 0.2984 0.1322 0.2203 -0.1593 -0.1391 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.31%)p25.65( 8.05%)d99.99( 91.64%) 32. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.40%) 33. (0.00001) RY*( 8) C 1 s( 4.94%)p 0.37( 1.84%)d18.87( 93.22%) 34. (0.00000) RY*( 9) C 1 s( 80.51%)p 0.02( 1.22%)d 0.23( 18.27%) 35. (0.00001) RY*(10) C 1 s( 1.44%)p 4.39( 6.32%)d63.99( 92.24%) 36. (0.00058) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1155 0.1829 0.0229 37. (0.00005) RY*( 2) H 2 s( 1.40%)p70.32( 98.60%) 38. (0.00006) RY*( 3) H 2 s( 3.15%)p30.72( 96.85%) 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 0.1345 0.1358 0.1049 41. (0.00006) RY*( 2) H 3 s( 2.41%)p40.46( 97.59%) 42. (0.00006) RY*( 3) H 3 s( 2.16%)p45.25( 97.84%) 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 0.0538 0.1879 0.0960 45. (0.00006) RY*( 2) H 4 s( 3.51%)p27.51( 96.49%) 46. (0.00005) RY*( 3) H 4 s( 1.06%)p93.45( 98.94%) 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( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0564 -0.0016 -0.0485 0.0005 0.0150 0.0183 0.5983 -0.0007 -0.0268 0.0081 0.0018 0.1638 49. (0.00095) RY*( 2) C 5 s( 0.00%)p 1.00( 91.72%)d 0.09( 8.28%) 0.0000 -0.0001 0.0040 0.0004 -0.0070 -0.9542 0.0000 0.0020 -0.0006 -0.0821 0.0245 0.2455 -0.0017 -0.1424 0.0401 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0011 0.0001 0.0000 0.0042 0.0071 0.9572 -0.0002 -0.0249 -0.0961 -0.0002 -0.2712 -0.0101 0.0127 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0476 -0.0026 0.0668 0.0008 -0.0204 0.0283 -0.7486 -0.0019 -0.0685 0.0209 0.0029 0.4412 52. (0.00003) RY*( 5) C 5 s( 28.33%)p 0.21( 5.99%)d 2.32( 65.68%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.70%)d11.99( 92.30%) 55. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 56. (0.00000) RY*( 9) C 5 s( 0.01%)p62.31( 0.64%)d99.99( 99.35%) 57. (0.00000) RY*(10) C 5 s( 87.21%)p 0.01( 1.31%)d 0.13( 11.48%) 58. (0.00058) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0439 -0.0550 -0.2058 59. (0.00007) RY*( 2) H 6 s( 4.55%)p20.96( 95.45%) 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. (0.00058) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0486 0.0409 -0.2080 63. (0.00007) RY*( 2) H 7 s( 4.55%)p20.98( 95.45%) 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 -0.0364 -0.0028 -0.2146 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.92( 95.44%) 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( 61.13%)p 0.59( 36.09%)d 0.05( 2.78%) 0.0000 -0.0233 0.7795 0.0565 0.0178 0.5786 -0.0010 -0.0329 -0.0046 -0.1571 -0.0151 -0.0669 0.0037 0.1347 -0.0702 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0002 0.0000 0.0004 0.0505 0.0071 0.9562 -0.0001 -0.0129 -0.2816 0.0019 -0.0532 -0.0270 0.0041 72. (0.00094) RY*( 3) C 9 s( 0.01%)p 1.00( 91.67%)d 0.09( 8.32%) 0.0000 -0.0002 0.0076 0.0006 0.0019 0.2422 0.0000 -0.0003 0.0069 0.9263 -0.0022 -0.2007 0.0188 0.0027 0.2063 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.62%)d 0.85( 19.99%) 0.0000 0.0306 0.4803 0.0478 0.0275 -0.7275 -0.0015 0.0408 -0.0070 0.1856 -0.0407 -0.1850 0.0104 0.3613 -0.1827 74. (0.00003) RY*( 5) C 9 s( 28.41%)p 0.21( 5.97%)d 2.31( 65.62%) 75. (0.00001) RY*( 6) C 9 s( 0.72%)p 6.64( 4.77%)d99.99( 94.51%) 76. (0.00001) RY*( 7) C 9 s( 0.01%)p 1.00( 7.70%)d11.98( 92.29%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 78. (0.00000) RY*( 9) C 9 s( 83.17%)p 0.02( 1.28%)d 0.19( 15.55%) 79. (0.00000) RY*(10) C 9 s( 3.29%)p 1.10( 3.61%)d28.33( 93.11%) 80. (0.00058) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2173 0.0111 -0.0019 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 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 0.9759 -0.1948 0.0600 0.0774 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.85( 95.42%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1996 -0.0365 0.0800 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.83( 95.42%) 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. (0.00546) RY*( 1) P 13 s( 0.00%)p 1.00( 2.62%)d37.19( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0116 0.0000 0.1054 0.1216 0.0000 -0.0047 -0.0055 0.7542 0.0341 0.6350 0.0214 0.0045 93. (0.00546) RY*( 2) P 13 s( 0.00%)p 1.00( 2.59%)d37.60( 97.41%) 0.0000 0.0000 0.0000 0.0008 0.0001 0.0000 0.1039 0.1187 0.0000 -0.0095 -0.0112 0.0000 0.0183 0.0216 0.0624 0.4956 -0.0719 -0.8482 0.0029 94. (0.00546) RY*( 3) P 13 s( 0.00%)p 1.00( 2.62%)d37.11( 97.38%) 0.0000 0.0000 0.0000 0.0020 0.0001 0.0000 0.0178 0.0202 0.0000 -0.0064 -0.0070 0.0000 -0.1043 -0.1206 -0.0186 -0.1126 0.0234 -0.0659 0.9777 95. (0.00448) RY*( 4) P 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0004 0.0316 -0.8550 0.0261 -0.4999 -0.1321 96. (0.00448) RY*( 5) P 13 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 -0.0001 -0.0005 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.6407 0.0519 0.7611 -0.0815 -0.0300 97. (0.00204) RY*( 6) P 13 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 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0001 0.0019 -0.0001 0.0000 0.0000 0.0008 -0.0017 98. (0.00048) RY*( 7) P 13 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 -0.0001 0.0017 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0009 0.0000 0.0117 -0.9924 -0.0005 0.0239 -0.0079 -0.0108 -0.1190 99. (0.00048) RY*( 8) P 13 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 -0.0001 0.0010 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0001 -0.0016 0.0000 0.0000 0.0001 -0.0161 -0.0577 0.0012 0.1025 -0.0204 100. (0.00048) RY*( 9) P 13 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 0.0016 0.0000 -0.0116 0.9925 0.0000 0.0001 -0.0008 -0.0920 0.0007 -0.0786 -0.0124 0.0063 101. (0.00000) RY*(10) P 13 s(100.00%) 102. (0.00114) RY*( 1) C 14 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.77%) 0.0000 -0.0233 0.7795 0.0565 -0.0073 -0.2299 0.0152 0.4980 -0.0073 -0.2444 -0.0970 0.0447 -0.0923 -0.0741 -0.0476 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0002 0.0070 0.0006 -0.0064 -0.8607 -0.0030 -0.4191 -0.0002 -0.0240 0.1654 0.0010 0.0142 -0.2348 0.0129 104. (0.00094) RY*( 3) C 14 s( 0.01%)p 1.00( 91.66%)d 0.09( 8.33%) 0.0000 -0.0002 0.0082 0.0006 -0.0014 -0.1867 0.0026 0.3329 0.0065 0.8780 0.0169 0.0386 -0.1362 0.0182 0.2503 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0478 -0.0114 0.3000 0.0236 -0.6232 -0.0111 0.2947 -0.2560 0.1212 -0.2517 -0.2044 -0.1204 106. (0.00002) RY*( 5) C 14 s( 17.55%)p 0.36( 6.28%)d 4.34( 76.17%) 107. (0.00001) RY*( 6) C 14 s( 4.49%)p 0.83( 3.74%)d20.46( 91.78%) 108. (0.00001) RY*( 7) C 14 s( 7.20%)p 0.91( 6.58%)d11.98( 86.22%) 109. (0.00000) RY*( 8) C 14 s( 82.37%)p 0.02( 1.28%)d 0.20( 16.35%) 110. (0.00000) RY*( 9) C 14 s( 0.63%)p 1.02( 0.64%)d99.99( 98.72%) 111. (0.00001) RY*(10) C 14 s( 3.32%)p 1.65( 5.50%)d27.42( 91.18%) 112. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0348 -0.1880 0.1043 113. (0.00006) RY*( 2) H 15 s( 3.32%)p29.10( 96.68%) 114. (0.00005) RY*( 3) H 15 s( 1.24%)p79.44( 98.76%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1200 -0.1436 0.1116 117. (0.00006) RY*( 2) H 16 s( 2.16%)p45.26( 97.84%) 118. (0.00006) RY*( 3) H 16 s( 2.41%)p40.55( 97.59%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00058) RY*( 1) H 17 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0973 -0.1920 0.0315 121. (0.00005) RY*( 2) H 17 s( 1.01%)p97.71( 98.99%) 122. (0.00006) RY*( 3) H 17 s( 3.54%)p27.24( 96.46%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0748 -0.0111 -0.0248 -0.0181 -0.8626 -0.0057 0.0020 -0.0062 -0.0038 -0.0003 0.0193 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0002 0.0033 0.0218 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3443 0.0118 0.7186 0.0162 -0.3394 0.0090 0.0124 -0.0097 0.0119 0.0051 0.0038 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0066 -0.0198 0.0069 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) -0.0001 0.4986 -0.0070 0.0005 -0.8379 -0.0086 0.0466 -0.0183 0.2148 -0.0086 -0.0063 -0.0108 0.0035 0.0143 -0.0077 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0216 0.0016 -0.0039 127. (0.04344) BD*( 1) C 1 - P 13 ( 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 -0.4159 0.0076 -0.6925 0.0127 -0.3065 0.0056 -0.0194 -0.0086 -0.0143 0.0103 0.0090 ( 59.57%) -0.7718* P 13 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 0.4137 -0.0006 0.0000 0.6903 -0.0010 0.0000 0.3062 -0.0004 -0.0616 -0.0273 -0.0456 0.0329 0.0286 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.3443 0.0029 0.7176 -0.0026 -0.3417 -0.0216 0.0141 -0.0032 0.0070 0.0107 0.0076 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0079 -0.0170 0.0115 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 0.0071 -0.0005 -0.4157 0.0031 -0.6941 0.0013 -0.3095 -0.0217 -0.0161 -0.0032 -0.0056 0.0079 0.0081 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0096 0.0167 0.0107 130. (0.00438) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) -0.0001 0.4986 -0.0070 0.0005 -0.8379 0.0002 0.0473 0.0005 0.2145 0.0220 -0.0019 -0.0026 0.0002 0.0184 -0.0090 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0203 -0.0012 -0.0085 131. (0.04342) BD*( 1) C 5 - P 13 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0772 -0.0014 -0.0235 0.0004 -0.8602 0.0158 -0.0001 -0.0045 0.0014 0.0002 0.0287 ( 59.57%) -0.7718* P 13 s( 24.98%)p 2.97( 74.17%)d 0.03( 0.85%) 0.0000 0.0001 0.4998 -0.0007 0.0000 0.0000 -0.0763 0.0002 0.0000 0.0233 0.0000 0.0000 0.8575 -0.0013 -0.0004 -0.0141 0.0043 0.0005 0.0911 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.21%) 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 0.0787 0.0217 -0.0237 -0.0012 -0.8623 -0.0032 -0.0001 0.0029 0.0007 0.0015 0.0205 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0051 0.0007 0.0214 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4166 -0.0208 -0.6943 0.0031 -0.3078 0.0064 -0.0097 -0.0042 -0.0134 0.0103 0.0057 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0132 0.0164 0.0065 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3461 -0.0210 0.7174 -0.0007 -0.3403 0.0065 0.0074 -0.0032 0.0147 0.0114 0.0046 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0115 -0.0173 0.0073 135. (0.04348) BD*( 1) C 9 - P 13 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.8361 0.0153 0.0467 -0.0009 0.2128 -0.0039 -0.0026 -0.0120 0.0007 0.0235 -0.0119 ( 59.57%) -0.7718* P 13 s( 25.02%)p 2.96( 74.13%)d 0.03( 0.85%) 0.0000 0.0001 0.5002 -0.0009 0.0000 0.0000 0.8330 -0.0012 0.0000 -0.0467 0.0001 0.0000 -0.2129 0.0003 -0.0084 -0.0382 0.0021 0.0746 -0.0377 136. (0.04342) BD*( 1) P 13 - C 14 ( 59.57%) 0.7718* P 13 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 -0.3432 0.0005 0.0000 0.7137 -0.0010 0.0000 -0.3380 0.0004 -0.0529 0.0250 -0.0520 -0.0422 -0.0248 ( 40.43%) -0.6358* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3450 -0.0063 -0.7161 0.0131 0.3384 -0.0062 -0.0166 0.0079 -0.0163 -0.0133 -0.0078 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.87%)p 3.02( 75.09%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8388 -0.0068 0.0455 0.0186 0.2117 -0.0095 0.0028 -0.0112 -0.0023 0.0153 -0.0076 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0214 -0.0039 -0.0037 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4130 0.0101 -0.6953 -0.0169 -0.3103 0.0097 -0.0136 -0.0102 -0.0105 0.0031 0.0046 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0085 0.0194 0.0061 139. (0.00440) BD*( 1) C 14 - H 17 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.0783 -0.0092 -0.0201 0.0188 -0.8624 -0.0065 -0.0022 -0.0058 0.0058 -0.0009 0.0189 ( 64.79%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0005 -0.0023 0.0219 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 2 174.9 337.4 174.9 326.1 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 67.1 295.3 67.7 294.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 75.8 177.2 76.3 178.1 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 66.4 295.6 65.4 295.5 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 68.7 59.1 67.7 59.2 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 75.3 176.7 74.3 176.7 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 174.2 344.3 173.2 346.1 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 69.4 58.7 69.8 57.7 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 67.0 296.1 67.5 297.1 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 76.1 176.6 76.6 175.7 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 69.2 59.6 69.8 60.5 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 174.9 348.9 175.5 359.0 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 /131. BD*( 1) C 5 - P 13 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 13 2.89 0.72 0.041 4. BD ( 1) C 1 - P 13 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /135. BD*( 1) C 9 - P 13 1.59 0.82 0.032 4. BD ( 1) C 1 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 5. BD ( 1) C 5 - H 6 /136. BD*( 1) P 13 - C 14 2.87 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 13 2.87 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 13 2.88 0.72 0.041 8. BD ( 1) C 5 - P 13 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 8. BD ( 1) C 5 - P 13 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 13 /135. BD*( 1) C 9 - P 13 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /139. BD*( 1) C 14 - H 17 1.21 1.06 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 13 2.89 0.72 0.041 11. BD ( 1) C 9 - H 12 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 12. BD ( 1) C 9 - P 13 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 13 /127. BD*( 1) C 1 - P 13 1.59 0.82 0.032 12. BD ( 1) C 9 - P 13 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 13 /131. BD*( 1) C 5 - P 13 1.59 0.82 0.032 12. BD ( 1) C 9 - P 13 /136. BD*( 1) P 13 - C 14 1.59 0.82 0.032 12. BD ( 1) C 9 - P 13 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /135. BD*( 1) C 9 - P 13 1.59 0.82 0.032 14. BD ( 1) C 14 - H 15 /135. BD*( 1) C 9 - P 13 2.89 0.72 0.041 15. BD ( 1) C 14 - H 16 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /131. BD*( 1) C 5 - P 13 2.87 0.72 0.041 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 /100. RY*( 9) P 13 0.78 10.49 0.081 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 / 98. RY*( 7) P 13 1.20 10.48 0.100 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 / 99. RY*( 8) P 13 1.13 10.49 0.097 21. CR ( 2) P 13 /127. BD*( 1) C 1 - P 13 0.70 7.50 0.066 21. CR ( 2) P 13 /131. BD*( 1) C 5 - P 13 0.70 7.50 0.066 21. CR ( 2) P 13 /135. BD*( 1) C 9 - P 13 0.71 7.50 0.066 21. CR ( 2) P 13 /136. BD*( 1) P 13 - C 14 0.70 7.50 0.066 25. CR ( 1) C 14 /100. RY*( 9) P 13 0.83 10.49 0.083 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98387 -0.69146 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69150 136(v) 3. BD ( 1) C 1 - H 4 1.98382 -0.69144 135(v) 4. BD ( 1) C 1 - P 13 1.98031 -0.78614 135(g),136(g),131(g),138(v) 129(v),133(v) 5. BD ( 1) C 5 - H 6 1.98389 -0.69145 136(v) 6. BD ( 1) C 5 - H 7 1.98388 -0.69141 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69141 135(v) 8. BD ( 1) C 5 - P 13 1.98029 -0.78590 135(g),136(g),127(g),124(v) 139(v),132(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69148 131(v) 10. BD ( 1) C 9 - H 11 1.98381 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98383 -0.69152 136(v) 12. BD ( 1) C 9 - P 13 1.98031 -0.78627 127(g),136(g),131(g),137(v) 126(v),130(v) 13. BD ( 1) P 13 - C 14 1.98031 -0.78616 135(g),127(g),131(g),125(v) 128(v),134(v) 14. BD ( 1) C 14 - H 15 1.98382 -0.69145 135(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69148 127(v) 16. BD ( 1) C 14 - H 17 1.98387 -0.69148 131(v) 17. CR ( 1) C 1 1.99942 -10.25524 100(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25523 98(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25527 99(v),80(v),88(v),84(v) 20. CR ( 1) P 13 2.00000 -76.49167 21. CR ( 2) P 13 1.99865 -7.46627 135(g),127(g),136(g),131(g) 22. CR ( 3) P 13 1.99983 -4.96020 23. CR ( 4) P 13 1.99983 -4.96020 24. CR ( 5) P 13 1.99983 -4.96021 25. CR ( 1) C 14 1.99942 -10.25525 100(v),120(v),116(v),112(v) 26. RY*( 1) C 1 0.00114 0.96554 27. RY*( 2) C 1 0.00094 0.65324 28. RY*( 3) C 1 0.00094 0.65417 29. RY*( 4) C 1 0.00016 0.83851 30. RY*( 5) C 1 0.00003 2.13129 31. RY*( 6) C 1 0.00001 1.96888 32. RY*( 7) C 1 0.00000 1.93308 33. RY*( 8) C 1 0.00001 1.89902 34. RY*( 9) C 1 0.00000 3.55828 35. RY*( 10) C 1 0.00001 2.20174 36. RY*( 1) H 2 0.00058 0.56827 37. RY*( 2) H 2 0.00005 2.11638 38. RY*( 3) H 2 0.00006 2.08700 39. RY*( 4) H 2 0.00000 2.81570 40. RY*( 1) H 3 0.00059 0.56862 41. RY*( 2) H 3 0.00006 2.09919 42. RY*( 3) H 3 0.00006 2.10391 43. RY*( 4) H 3 0.00000 2.81573 44. RY*( 1) H 4 0.00059 0.56865 45. RY*( 2) H 4 0.00006 2.08080 46. RY*( 3) H 4 0.00005 2.12245 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96554 49. RY*( 2) C 5 0.00095 0.65309 50. RY*( 3) C 5 0.00094 0.65396 51. RY*( 4) C 5 0.00016 0.83861 52. RY*( 5) C 5 0.00003 2.13075 53. RY*( 6) C 5 0.00001 1.87834 54. RY*( 7) C 5 0.00001 1.87802 55. RY*( 8) C 5 0.00000 2.05695 56. RY*( 9) C 5 0.00000 2.05821 57. RY*( 10) C 5 0.00000 3.69056 58. RY*( 1) H 6 0.00058 0.56832 59. RY*( 2) H 6 0.00007 2.06299 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81564 62. RY*( 1) H 7 0.00058 0.56832 63. RY*( 2) H 7 0.00007 2.06304 64. RY*( 3) H 7 0.00005 2.14047 65. RY*( 4) H 7 0.00000 2.81561 66. RY*( 1) H 8 0.00059 0.56852 67. RY*( 2) H 8 0.00007 2.06303 68. RY*( 3) H 8 0.00005 2.14046 69. RY*( 4) H 8 0.00000 2.81580 70. RY*( 1) C 9 0.00114 0.96562 71. RY*( 2) C 9 0.00094 0.65328 72. RY*( 3) C 9 0.00094 0.65394 73. RY*( 4) C 9 0.00016 0.83849 74. RY*( 5) C 9 0.00003 2.13188 75. RY*( 6) C 9 0.00001 1.75642 76. RY*( 7) C 9 0.00001 1.87902 77. RY*( 8) C 9 0.00000 2.05754 78. RY*( 9) C 9 0.00000 3.61479 79. RY*( 10) C 9 0.00000 2.25233 80. RY*( 1) H 10 0.00058 0.56838 81. RY*( 2) H 10 0.00007 2.06279 82. RY*( 3) H 10 0.00005 2.14044 83. RY*( 4) H 10 0.00000 2.81564 84. RY*( 1) H 11 0.00059 0.56870 85. RY*( 2) H 11 0.00007 2.06266 86. RY*( 3) H 11 0.00005 2.14033 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56876 89. RY*( 2) H 12 0.00007 2.06260 90. RY*( 3) H 12 0.00005 2.14028 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) P 13 0.00546 0.85496 93. RY*( 2) P 13 0.00546 0.85495 94. RY*( 3) P 13 0.00546 0.85494 95. RY*( 4) P 13 0.00448 0.65130 96. RY*( 5) P 13 0.00448 0.65128 97. RY*( 6) P 13 0.00204 0.50084 98. RY*( 7) P 13 0.00048 0.22974 99. RY*( 8) P 13 0.00048 0.23004 100. RY*( 9) P 13 0.00048 0.22997 101. RY*( 10) P 13 0.00000 3.25250 102. RY*( 1) C 14 0.00114 0.96550 103. RY*( 2) C 14 0.00094 0.65329 104. RY*( 3) C 14 0.00094 0.65424 105. RY*( 4) C 14 0.00016 0.83858 106. RY*( 5) C 14 0.00002 2.03195 107. RY*( 6) C 14 0.00001 1.75954 108. RY*( 7) C 14 0.00001 2.01874 109. RY*( 8) C 14 0.00000 3.59993 110. RY*( 9) C 14 0.00000 2.06969 111. RY*( 10) C 14 0.00001 2.21219 112. RY*( 1) H 15 0.00059 0.56859 113. RY*( 2) H 15 0.00006 2.08393 114. RY*( 3) H 15 0.00005 2.11930 115. RY*( 4) H 15 0.00000 2.81566 116. RY*( 1) H 16 0.00059 0.56856 117. RY*( 2) H 16 0.00006 2.10337 118. RY*( 3) H 16 0.00006 2.09982 119. RY*( 4) H 16 0.00000 2.81570 120. RY*( 1) H 17 0.00058 0.56827 121. RY*( 2) H 17 0.00005 2.12315 122. RY*( 3) H 17 0.00006 2.08021 123. RY*( 4) H 17 0.00000 2.81567 124. BD*( 1) C 1 - H 2 0.00440 0.27771 125. BD*( 1) C 1 - H 3 0.00439 0.27770 126. BD*( 1) C 1 - H 4 0.00439 0.27749 127. BD*( 1) C 1 - P 13 0.04344 0.03230 128. BD*( 1) C 5 - H 6 0.00439 0.27769 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00438 0.27764 131. BD*( 1) C 5 - P 13 0.04342 0.03212 132. BD*( 1) C 9 - H 10 0.00440 0.27765 133. BD*( 1) C 9 - H 11 0.00439 0.27754 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 13 0.04348 0.03233 136. BD*( 1) P 13 - C 14 0.04342 0.03230 137. BD*( 1) C 14 - H 15 0.00439 0.27750 138. BD*( 1) C 14 - H 16 0.00439 0.27763 139. BD*( 1) C 14 - H 17 0.00440 0.27770 ------------------------------- Total Lewis 49.72323 ( 99.4465%) Valence non-Lewis 0.22647 ( 0.4529%) Rydberg non-Lewis 0.05030 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27-J an-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\P(CH3 )4 NBO\\1,1\C,0,-1.10012879,1.98971817,1.41584114\H,0,-1.45828219,3.02 263432,1.42407783\H,0,-1.46042168,1.48036962,2.31358839\H,0,-0.0068370 9,1.99256313,1.42232094\C,0,-1.10145567,-0.57827964,-0.06724996\H,0,-1 .4608576,-1.10141033,0.82296416\H,0,-1.46137933,-1.10123554,-0.9573874 1\H,0,-0.00821451,-0.58620927,-0.06794696\C,0,-3.52352466,1.13394428,- 0.06705948\H,0,-3.89711856,2.16141489,-0.06695725\H,0,-3.89565204,0.62 037388,-0.95759707\H,0,-3.89583541,0.61946577,0.82284187\P,0,-1.707217 28,1.13443092,-0.06711421\C,0,-1.1003982,1.98979785,-1.55011879\H,0,-0 .00711182,1.99659254,-1.55468265\H,0,-1.45703844,1.47766701,-2.4477750 5\H,0,-1.46265747,3.02125973,-1.56084096\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-500.8269977\RMSD=2.120e-09\Dipole=-0.0005185,0.0007039,-0.0 00249\Quadrupole=0.0036251,-0.0030211,-0.000604,0.0027871,-0.0002184,- 0.0004977\PG=C01 [X(C4H12P1)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:47:56 2014.