Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3776. 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: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_M O.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----- PCH34 ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.00735 1.18045 0.94442 H -0.76325 1.11162 2.00794 H -0.81001 2.19888 0.59906 H -2.06897 0.9576 0.80767 C -0.4175 0.12292 -1.76371 H -0.21874 1.13581 -2.1242 H 0.18512 -0.58457 -2.33966 H -1.47594 -0.10684 -1.91312 C 1.76031 0.38325 0.23373 H 2.01988 0.31168 1.2934 H 2.37393 -0.32334 -0.33161 H 1.97083 1.3973 -0.11667 C -0.33547 -1.68662 0.58557 H -1.39361 -1.92526 0.44849 H 0.26714 -2.4038 0.02172 H -0.08652 -1.76921 1.64699 P 0.00001 0.00001 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007348 1.180453 0.944419 2 1 0 -0.763247 1.111620 2.007941 3 1 0 -0.810012 2.198877 0.599062 4 1 0 -2.068968 0.957600 0.807666 5 6 0 -0.417500 0.122916 -1.763713 6 1 0 -0.218741 1.135807 -2.124198 7 1 0 0.185119 -0.584573 -2.339663 8 1 0 -1.475940 -0.106837 -1.913124 9 6 0 1.760307 0.383246 0.233734 10 1 0 2.019878 0.311683 1.293404 11 1 0 2.373929 -0.323339 -0.331605 12 1 0 1.970831 1.397302 -0.116665 13 6 0 -0.335469 -1.686622 0.585566 14 1 0 -1.393612 -1.925258 0.448487 15 1 0 0.267143 -2.403797 0.021719 16 1 0 -0.086519 -1.769210 1.646987 17 15 0 0.000013 0.000012 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093345 0.000000 3 H 1.093344 1.780240 0.000000 4 H 1.093344 1.780250 1.780240 0.000000 5 C 2.966527 3.914390 3.169603 3.167970 0.000000 6 H 3.168644 4.167930 2.982594 3.471444 1.093345 7 H 3.914395 4.762156 4.168211 4.167120 1.093347 8 H 3.168950 4.167412 3.474314 2.981175 1.093346 9 C 2.966568 3.169647 3.168047 3.914413 2.966548 10 H 3.168698 2.982658 3.471583 4.167951 3.914385 11 H 3.914417 4.168268 4.167157 4.762150 3.168936 12 H 3.168986 3.474298 2.981254 4.167457 3.168746 13 C 2.966533 3.168012 3.914393 3.169583 2.966525 14 H 3.168689 3.471582 4.167943 2.982614 3.168855 15 H 3.914403 4.167126 4.762163 4.168227 3.168719 16 H 3.168918 2.981179 4.167410 3.474199 3.914405 17 P 1.816632 2.418693 2.418683 2.418675 1.816616 6 7 8 9 10 6 H 0.000000 7 H 1.780235 0.000000 8 H 1.780243 1.780248 0.000000 9 C 3.169041 3.168637 3.914393 0.000000 10 H 4.167805 4.167588 4.762113 1.093343 0.000000 11 H 3.473389 2.981850 4.167681 1.093345 1.780241 12 H 2.982079 3.472509 4.167725 1.093348 1.780244 13 C 3.914403 3.168989 3.168572 2.966550 3.168898 14 H 4.167631 3.473271 2.981718 3.914398 4.167698 15 H 4.167714 2.982018 3.472460 3.168927 3.473197 16 H 4.762189 4.167797 4.167537 3.168772 2.981953 17 P 2.418696 2.418680 2.418654 1.816628 2.418656 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168688 3.914427 0.000000 14 H 4.167620 4.762172 1.093346 0.000000 15 H 2.981894 4.167740 1.093346 1.780235 0.000000 16 H 3.472632 4.167728 1.093349 1.780237 1.780245 17 P 2.418676 2.418709 1.816638 2.418677 2.418704 16 17 16 H 0.000000 17 P 2.418721 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 1.012703 1.156362 -0.968197 2 1 0 0.766911 1.068349 -2.029913 3 1 0 0.821436 2.182352 -0.642369 4 1 0 2.073240 0.930294 -0.828358 5 6 0 0.420352 0.154651 1.760536 6 1 0 0.227650 1.175409 2.101597 7 1 0 -0.185465 -0.538214 2.350733 8 1 0 1.477687 -0.078054 1.913166 9 6 0 -1.758445 0.388440 -0.239114 10 1 0 -2.019717 0.297858 -1.296909 11 1 0 -2.375272 -0.303665 0.340470 12 1 0 -1.962917 1.410233 0.091855 13 6 0 0.325400 -1.699462 -0.553231 14 1 0 1.382374 -1.941285 -0.412758 15 1 0 -0.280478 -2.402245 0.025053 16 1 0 0.074686 -1.801160 -1.612576 17 15 0 -0.000013 0.000012 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081129 3.3080716 3.3080643 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 262.6465956491 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=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826977790 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -- -77.34290 -10.37614 -10.37614 -10.37613 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96985 -4.96985 -4.96985 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11010 -0.11009 -0.11009 -0.10150 -0.05115 Alpha virt. eigenvalues -- -0.04130 -0.04129 -0.03821 -0.03821 -0.03820 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19718 0.19719 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29672 0.43581 0.43582 0.43582 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46747 0.47404 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57683 0.57684 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71608 0.71608 0.71609 0.74103 Alpha virt. eigenvalues -- 0.74104 0.81600 0.81600 0.81601 1.09556 Alpha virt. eigenvalues -- 1.09557 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23852 1.30713 1.30713 1.50563 1.50564 Alpha virt. eigenvalues -- 1.50566 1.75090 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87435 1.87435 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88012 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14668 2.14668 2.14668 Alpha virt. eigenvalues -- 2.19082 2.19082 2.19082 2.19383 2.19383 Alpha virt. eigenvalues -- 2.41976 2.47520 2.47520 2.47521 2.61125 Alpha virt. eigenvalues -- 2.61125 2.65355 2.65356 2.65356 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95806 3.00634 3.00634 Alpha virt. eigenvalues -- 3.00634 3.22453 3.22454 3.22454 3.24324 Alpha virt. eigenvalues -- 3.24325 3.25157 3.25157 3.25157 3.34961 Alpha virt. eigenvalues -- 4.26247 4.27333 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37613 -10.37613 1 1 C 1S 0.00000 0.90591 0.27624 0.25486 0.15483 2 2S 0.00007 0.04573 0.01400 0.01301 0.00801 3 2PX -0.00005 -0.00022 -0.00009 -0.00002 -0.00004 4 2PY -0.00006 -0.00026 -0.00003 -0.00006 -0.00004 5 2PZ 0.00005 0.00020 0.00007 0.00008 0.00000 6 3S 0.00069 -0.01450 -0.00483 -0.00506 -0.00384 7 3PX 0.00004 0.00075 0.00056 0.00061 0.00089 8 3PY 0.00005 0.00091 0.00036 0.00082 0.00100 9 3PZ -0.00004 -0.00070 -0.00048 -0.00081 -0.00070 10 4XX -0.00004 -0.00822 -0.00248 -0.00235 -0.00140 11 4YY -0.00006 -0.00824 -0.00256 -0.00233 -0.00141 12 4ZZ -0.00003 -0.00822 -0.00249 -0.00228 -0.00143 13 4XY -0.00008 -0.00012 -0.00006 -0.00009 -0.00006 14 4XZ 0.00007 0.00011 0.00002 0.00006 0.00007 15 4YZ 0.00008 0.00012 0.00006 0.00005 0.00008 16 2 H 1S -0.00007 -0.00012 -0.00001 0.00003 0.00001 17 2S -0.00033 0.00195 0.00030 -0.00025 0.00025 18 3PX 0.00000 -0.00008 -0.00004 0.00001 -0.00003 19 3PY 0.00001 -0.00006 0.00002 0.00001 -0.00003 20 3PZ -0.00004 -0.00017 -0.00007 -0.00012 -0.00002 21 3 H 1S -0.00007 -0.00010 -0.00005 0.00000 0.00004 22 2S -0.00033 0.00170 0.00099 0.00026 -0.00032 23 3PX 0.00000 -0.00006 -0.00006 0.00000 -0.00001 24 3PY 0.00004 0.00019 0.00000 0.00006 0.00008 25 3PZ 0.00000 0.00008 0.00005 0.00005 -0.00001 26 4 H 1S -0.00007 -0.00011 0.00000 -0.00002 0.00004 27 2S -0.00033 0.00189 0.00001 0.00062 -0.00028 28 3PX 0.00004 0.00018 0.00011 0.00003 0.00007 29 3PY 0.00001 -0.00008 0.00002 -0.00003 -0.00001 30 3PZ -0.00001 0.00005 0.00001 0.00005 -0.00002 31 5 C 1S 0.00000 -0.04534 -0.08792 -0.31274 0.93719 32 2S 0.00007 -0.00224 -0.00436 -0.01562 0.04747 33 2PX -0.00002 -0.00002 -0.00002 0.00006 -0.00009 34 2PY -0.00001 -0.00004 0.00003 0.00001 -0.00003 35 2PZ -0.00009 0.00004 0.00005 0.00015 -0.00037 36 3S 0.00069 0.00038 0.00087 0.00382 -0.01607 37 3PX 0.00002 0.00016 0.00023 0.00006 0.00055 38 3PY 0.00001 0.00018 -0.00009 0.00006 0.00020 39 3PZ 0.00007 0.00021 0.00034 0.00063 0.00234 40 4XX 0.00001 0.00042 0.00082 0.00282 -0.00841 41 4YY 0.00002 0.00042 0.00079 0.00283 -0.00839 42 4ZZ -0.00017 0.00038 0.00077 0.00284 -0.00877 43 4XY 0.00000 0.00001 0.00000 0.00000 -0.00001 44 4XZ -0.00005 0.00002 0.00003 -0.00002 -0.00011 45 4YZ -0.00002 0.00004 -0.00003 0.00000 -0.00004 46 6 H 1S -0.00007 0.00004 0.00001 0.00009 -0.00007 47 2S -0.00033 -0.00059 0.00011 -0.00111 0.00156 48 3PX 0.00000 -0.00001 -0.00002 0.00003 -0.00005 49 3PY 0.00003 0.00001 -0.00004 -0.00004 0.00022 50 3PZ 0.00003 0.00006 -0.00005 0.00002 0.00003 51 7 H 1S -0.00007 -0.00001 0.00003 0.00009 -0.00007 52 2S -0.00033 0.00038 -0.00030 -0.00119 0.00155 53 3PX -0.00001 0.00001 -0.00001 0.00005 -0.00014 54 3PY -0.00002 0.00001 0.00003 0.00003 -0.00016 55 3PZ 0.00003 -0.00007 0.00000 0.00002 0.00009 56 8 H 1S -0.00007 0.00003 0.00006 0.00007 -0.00008 57 2S -0.00033 -0.00040 -0.00087 -0.00075 0.00160 58 3PX 0.00003 0.00000 0.00003 -0.00007 0.00022 59 3PY 0.00000 -0.00003 0.00002 0.00002 -0.00005 60 3PZ 0.00002 0.00003 0.00006 -0.00001 -0.00001 61 9 C 1S 0.00000 -0.12895 -0.47295 0.83300 0.22741 62 2S 0.00007 -0.00645 -0.02378 0.04216 0.01167 63 2PX 0.00009 -0.00007 -0.00021 0.00033 0.00007 64 2PY -0.00002 -0.00003 0.00007 -0.00007 -0.00002 65 2PZ 0.00001 0.00001 -0.00001 0.00007 -0.00002 66 3S 0.00069 0.00169 0.00689 -0.01410 -0.00497 67 3PX -0.00007 -0.00010 0.00007 -0.00190 -0.00155 68 3PY 0.00002 0.00021 -0.00011 0.00039 0.00036 69 3PZ -0.00001 -0.00010 -0.00008 -0.00036 -0.00008 70 4XX -0.00017 0.00115 0.00436 -0.00779 -0.00218 71 4YY 0.00002 0.00118 0.00425 -0.00747 -0.00202 72 4ZZ 0.00002 0.00117 0.00426 -0.00745 -0.00202 73 4XY 0.00005 -0.00004 0.00000 0.00009 0.00004 74 4XZ -0.00003 0.00002 0.00004 -0.00003 -0.00006 75 4YZ 0.00001 -0.00001 -0.00001 0.00001 0.00001 76 10 H 1S -0.00007 0.00004 0.00010 -0.00006 0.00000 77 2S -0.00033 -0.00054 -0.00150 0.00114 0.00043 78 3PX -0.00002 -0.00003 -0.00004 -0.00005 0.00003 79 3PY 0.00000 -0.00002 0.00003 -0.00002 -0.00001 80 3PZ -0.00003 0.00002 0.00007 -0.00022 -0.00005 81 11 H 1S -0.00007 0.00000 0.00009 -0.00008 0.00003 82 2S -0.00033 0.00018 -0.00123 0.00157 -0.00016 83 3PX -0.00003 0.00008 0.00002 -0.00006 -0.00007 84 3PY -0.00001 0.00002 0.00009 -0.00013 -0.00006 85 3PZ 0.00001 -0.00003 -0.00004 0.00013 0.00003 86 12 H 1S -0.00007 0.00005 0.00006 -0.00008 0.00003 87 2S -0.00033 -0.00079 -0.00082 0.00165 -0.00015 88 3PX -0.00002 -0.00006 0.00003 0.00002 -0.00003 89 3PY 0.00003 0.00000 -0.00012 0.00017 0.00009 90 3PZ 0.00001 0.00001 -0.00003 0.00008 0.00000 91 13 C 1S 0.00000 -0.38277 0.82351 0.35955 0.17876 92 2S 0.00007 -0.01925 0.04160 0.01829 0.00922 93 2PX -0.00002 0.00000 -0.00009 0.00001 -0.00002 94 2PY 0.00008 -0.00018 0.00032 0.00013 0.00006 95 2PZ 0.00003 -0.00003 0.00011 0.00007 -0.00001 96 3S 0.00069 0.00566 -0.01339 -0.00669 -0.00421 97 3PX 0.00001 0.00009 0.00036 0.00013 0.00030 98 3PY -0.00007 0.00019 -0.00132 -0.00132 -0.00146 99 3PZ -0.00002 -0.00006 -0.00046 -0.00054 -0.00035 100 4XX 0.00002 0.00346 -0.00738 -0.00322 -0.00158 101 4YY -0.00016 0.00350 -0.00766 -0.00339 -0.00171 102 4ZZ 0.00001 0.00347 -0.00741 -0.00321 -0.00161 103 4XY 0.00004 -0.00004 0.00003 0.00007 0.00003 104 4XZ 0.00001 -0.00002 0.00001 0.00002 0.00001 105 4YZ -0.00007 0.00005 -0.00009 -0.00004 -0.00008 106 14 H 1S -0.00007 0.00008 -0.00008 -0.00003 0.00004 107 2S -0.00033 -0.00121 0.00133 0.00087 -0.00023 108 3PX 0.00003 -0.00006 0.00020 0.00006 0.00007 109 3PY -0.00002 -0.00005 -0.00004 0.00003 -0.00003 110 3PZ 0.00000 -0.00001 0.00004 0.00004 -0.00002 111 15 H 1S -0.00007 0.00004 -0.00011 -0.00001 0.00004 112 2S -0.00033 -0.00043 0.00189 0.00043 -0.00028 113 3PX -0.00001 0.00005 -0.00012 -0.00004 -0.00005 114 3PY -0.00004 0.00010 -0.00005 -0.00006 -0.00007 115 3PZ 0.00001 -0.00005 0.00012 0.00007 0.00002 116 16 H 1S -0.00007 0.00008 -0.00009 0.00001 0.00001 117 2S -0.00033 -0.00115 0.00162 0.00000 0.00031 118 3PX 0.00000 0.00000 -0.00007 -0.00001 -0.00002 119 3PY -0.00002 -0.00005 0.00002 -0.00004 0.00003 120 3PZ -0.00003 0.00006 -0.00017 -0.00013 -0.00003 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0.000006 -0.001791 0.000783 13 C -0.032235 -0.001796 0.001666 -0.001787 -0.032243 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001791 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001791 0.000006 16 H -0.001794 0.000785 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345285 -0.021418 -0.021422 -0.021422 0.345220 -0.021420 7 8 9 10 11 12 1 C 0.001666 -0.001794 -0.032237 -0.001791 0.001666 -0.001793 2 H -0.000029 0.000006 -0.001787 0.000783 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377511 0.377494 -0.032247 0.001666 -0.001792 -0.001791 6 H -0.016371 -0.016371 -0.001790 0.000006 -0.000137 0.000783 7 H 0.484073 -0.016372 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016372 0.484087 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135805 0.377514 0.377497 0.377492 10 H 0.000006 -0.000029 0.377514 0.484068 -0.016371 -0.016369 11 H 0.000784 0.000006 0.377497 -0.016371 0.484073 -0.016374 12 H -0.000137 0.000006 0.377492 -0.016369 -0.016374 0.484080 13 C -0.001791 -0.001792 -0.032237 -0.001791 -0.001793 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001791 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021417 -0.021413 0.345258 -0.021420 -0.021413 -0.021418 13 14 15 16 17 1 C -0.032235 -0.001791 0.001666 -0.001794 0.345285 2 H -0.001796 -0.000138 0.000006 0.000785 -0.021418 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 4 H -0.001787 0.000783 0.000005 -0.000137 -0.021422 5 C -0.032243 -0.001791 -0.001791 0.001666 0.345220 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021420 7 H -0.001791 -0.000137 0.000784 0.000006 -0.021417 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021413 9 C -0.032237 0.001666 -0.001791 -0.001792 0.345258 10 H -0.001791 0.000006 -0.000137 0.000784 -0.021420 11 H -0.001793 0.000006 0.000784 -0.000137 -0.021413 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021418 13 C 5.135917 0.377507 0.377497 0.377491 0.345263 14 H 0.377507 0.484050 -0.016370 -0.016367 -0.021415 15 H 0.377497 -0.016370 0.484064 -0.016371 -0.021420 16 H 0.377491 -0.016367 -0.016371 0.484051 -0.021406 17 P 0.345263 -0.021415 -0.021420 -0.021406 13.150102 Mulliken charges: 1 1 C -0.511078 2 H 0.193213 3 H 0.193218 4 H 0.193215 5 C -0.511109 6 H 0.193219 7 H 0.193207 8 H 0.193205 9 C -0.511093 10 H 0.193210 11 H 0.193218 12 H 0.193218 13 C -0.511207 14 H 0.193227 15 H 0.193229 16 H 0.193232 17 P 0.725875 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068568 5 C 0.068521 9 C 0.068554 13 C 0.068482 17 P 0.725875 Electronic spatial extent (au): = 603.2579 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2618 YY= -31.2618 ZZ= -31.2620 XY= -0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0001 XY= -0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8523 YYY= -1.4241 ZZZ= 1.8836 XYY= 0.8790 XXY= 0.9659 XXZ= -0.6370 XZZ= 0.9732 YZZ= 0.4580 YYZ= -1.2477 XYZ= -0.2379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.6830 YYYY= -233.9029 ZZZZ= -232.8505 XXXY= -2.3389 XXXZ= 1.0011 YYYX= -0.3317 YYYZ= 2.9571 ZZZX= 3.2790 ZZZY= 0.1950 XXYY= -80.9943 XXZZ= -82.0480 YYZZ= -80.8197 XXYZ= -3.1516 YYXZ= -4.2818 ZZXY= 2.6702 N-N= 2.626465956491D+02 E-N=-1.693508974279D+03 KE= 4.978519478389D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342904 106.043711 2 O -10.376139 15.881675 3 O -10.376137 15.881710 4 O -10.376133 15.881914 5 O -10.376127 15.882110 6 O -6.808302 15.682480 7 O -4.969847 14.704896 8 O -4.969846 14.704894 9 O -4.969846 14.704895 10 O -0.992653 1.499310 11 O -0.890810 1.374065 12 O -0.890809 1.374064 13 O -0.890806 1.374071 14 O -0.733019 1.627671 15 O -0.633692 1.029727 16 O -0.633689 1.029727 17 O -0.633688 1.029722 18 O -0.602213 0.965614 19 O -0.602212 0.965622 20 O -0.578730 1.048067 21 O -0.578729 1.048063 22 O -0.578728 1.048066 23 O -0.539275 1.381293 24 O -0.539274 1.381290 25 O -0.539272 1.381318 26 V -0.110104 1.504322 27 V -0.110092 1.504282 28 V -0.110086 1.504316 29 V -0.101499 0.893243 30 V -0.051152 2.726239 31 V -0.041296 0.829264 32 V -0.041287 0.829285 33 V -0.038208 0.863096 34 V -0.038206 0.863079 35 V -0.038202 0.863090 36 V 0.006362 1.143389 37 V 0.006364 1.143416 38 V 0.006367 1.143429 39 V 0.025546 1.012215 40 V 0.025547 1.012229 41 V 0.025549 1.012230 42 V 0.197168 1.952423 43 V 0.197177 1.952362 44 V 0.197190 1.952326 45 V 0.247597 1.735106 46 V 0.247606 1.735087 47 V 0.296720 1.650347 48 V 0.435813 1.924914 49 V 0.435819 1.924961 50 V 0.435821 1.924932 51 V 0.467456 1.878575 52 V 0.467461 1.878548 53 V 0.467471 1.878547 54 V 0.474037 1.859143 55 V 0.569705 1.891065 56 V 0.569713 1.891059 57 V 0.576833 1.779385 58 V 0.576843 1.779364 59 V 0.576851 1.779369 60 V 0.685461 2.264818 61 V 0.685465 2.264827 62 V 0.685469 2.264891 63 V 0.697368 2.477575 64 V 0.697370 2.477575 65 V 0.697373 2.477569 66 V 0.711072 2.552024 67 V 0.716079 2.657724 68 V 0.716082 2.657724 69 V 0.716092 2.657661 70 V 0.741031 2.422011 71 V 0.741035 2.422015 72 V 0.816003 2.752197 73 V 0.816005 2.752226 74 V 0.816012 2.752242 75 V 1.095560 2.254433 76 V 1.095568 2.254445 77 V 1.095581 2.254451 78 V 1.228237 2.454463 79 V 1.228238 2.454463 80 V 1.228239 2.454464 81 V 1.238524 2.314959 82 V 1.307132 2.553844 83 V 1.307135 2.553850 84 V 1.505630 2.729068 85 V 1.505642 2.729081 86 V 1.505665 2.729106 87 V 1.750899 3.727763 88 V 1.852356 2.841543 89 V 1.852358 2.841543 90 V 1.852360 2.841543 91 V 1.853336 2.835621 92 V 1.874350 3.113441 93 V 1.874353 3.113440 94 V 1.880111 3.197317 95 V 1.880114 3.197329 96 V 1.880116 3.197321 97 V 1.932707 3.277280 98 V 1.932710 3.277280 99 V 1.932711 3.277273 100 V 1.965138 3.591039 101 V 1.965143 3.591058 102 V 1.965150 3.591082 103 V 2.146678 3.208318 104 V 2.146680 3.208319 105 V 2.146682 3.208325 106 V 2.190816 3.327563 107 V 2.190821 3.327571 108 V 2.190825 3.327579 109 V 2.193831 3.378819 110 V 2.193833 3.378821 111 V 2.419760 3.507153 112 V 2.475197 3.540572 113 V 2.475203 3.540580 114 V 2.475207 3.540587 115 V 2.611250 3.783784 116 V 2.611251 3.783784 117 V 2.653555 3.780488 118 V 2.653556 3.780489 119 V 2.653559 3.780491 120 V 2.673757 3.825197 121 V 2.673760 3.825201 122 V 2.673765 3.825206 123 V 2.958059 5.191352 124 V 3.006335 4.925507 125 V 3.006341 4.925508 126 V 3.006343 4.925515 127 V 3.224535 5.072975 128 V 3.224537 5.072974 129 V 3.224538 5.072973 130 V 3.243243 5.075849 131 V 3.243246 5.075853 132 V 3.251568 5.054987 133 V 3.251570 5.054992 134 V 3.251571 5.054996 135 V 3.349612 10.516199 136 V 4.262465 9.986868 137 V 4.273332 10.004976 138 V 4.273340 10.004965 139 V 4.273346 10.004975 Total kinetic energy from orbitals= 4.978519478388D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PCH34 Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.28437 -0.31605 6 C 1 px Ryd( 3p) 0.00142 0.49091 7 C 1 py Val( 2p) 1.27430 -0.32020 8 C 1 py Ryd( 3p) 0.00159 0.48714 9 C 1 pz Val( 2p) 1.28722 -0.31488 10 C 1 pz Ryd( 3p) 0.00137 0.49198 11 C 1 dxy Ryd( 3d) 0.00070 1.91774 12 C 1 dxz Ryd( 3d) 0.00058 1.90185 13 C 1 dyz Ryd( 3d) 0.00068 1.93454 14 C 1 dx2y2 Ryd( 3d) 0.00050 2.22186 15 C 1 dz2 Ryd( 3d) 0.00055 2.25098 16 H 2 S Val( 1S) 0.70113 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00007 2.16508 19 H 2 py Ryd( 2p) 0.00007 2.13299 20 H 2 pz Ryd( 2p) 0.00034 2.79758 21 H 3 S Val( 1S) 0.70113 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00007 2.15166 24 H 3 py Ryd( 2p) 0.00033 2.75204 25 H 3 pz Ryd( 2p) 0.00008 2.19196 26 H 4 S Val( 1S) 0.70113 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00034 2.79575 29 H 4 py Ryd( 2p) 0.00008 2.15698 30 H 4 pz Ryd( 2p) 0.00007 2.14292 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20604 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.31180 -0.30475 36 C 5 px Ryd( 3p) 0.00097 0.50118 37 C 5 py Val( 2p) 1.31675 -0.30272 38 C 5 py Ryd( 3p) 0.00088 0.50301 39 C 5 pz Val( 2p) 1.21735 -0.34365 40 C 5 pz Ryd( 3p) 0.00253 0.46585 41 C 5 dxy Ryd( 3d) 0.00053 2.05004 42 C 5 dxz Ryd( 3d) 0.00031 1.89319 43 C 5 dyz Ryd( 3d) 0.00024 1.98141 44 C 5 dx2y2 Ryd( 3d) 0.00073 2.27651 45 C 5 dz2 Ryd( 3d) 0.00120 2.02585 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00006 2.15989 49 H 6 py Ryd( 2p) 0.00029 2.74862 50 H 6 pz Ryd( 2p) 0.00013 2.18716 51 H 7 S Val( 1S) 0.70113 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00013 2.35077 54 H 7 py Ryd( 2p) 0.00016 2.41908 55 H 7 pz Ryd( 2p) 0.00019 2.32581 56 H 8 S Val( 1S) 0.70114 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00032 2.79389 59 H 8 py Ryd( 2p) 0.00006 2.17143 60 H 8 pz Ryd( 2p) 0.00011 2.13034 61 C 9 S Cor( 1S) 1.99942 -10.25530 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.21758 -0.34355 66 C 9 px Ryd( 3p) 0.00253 0.46594 67 C 9 py Val( 2p) 1.31264 -0.30441 68 C 9 py Ryd( 3p) 0.00095 0.50150 69 C 9 pz Val( 2p) 1.31567 -0.30317 70 C 9 pz Ryd( 3p) 0.00090 0.50258 71 C 9 dxy Ryd( 3d) 0.00033 1.94784 72 C 9 dxz Ryd( 3d) 0.00021 1.91740 73 C 9 dyz Ryd( 3d) 0.00054 2.05787 74 C 9 dx2y2 Ryd( 3d) 0.00104 2.07706 75 C 9 dz2 Ryd( 3d) 0.00088 2.22681 76 H 10 S Val( 1S) 0.70113 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00012 2.15811 79 H 10 py Ryd( 2p) 0.00005 2.14361 80 H 10 pz Ryd( 2p) 0.00031 2.79395 81 H 11 S Val( 1S) 0.70113 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00020 2.34496 84 H 11 py Ryd( 2p) 0.00016 2.41615 85 H 11 pz Ryd( 2p) 0.00012 2.33455 86 H 12 S Val( 1S) 0.70113 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00011 2.14189 89 H 12 py Ryd( 2p) 0.00030 2.75066 90 H 12 pz Ryd( 2p) 0.00007 2.20310 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10814 95 C 13 px Val( 2p) 1.31410 -0.30382 96 C 13 px Ryd( 3p) 0.00093 0.50198 97 C 13 py Val( 2p) 1.22417 -0.34084 98 C 13 py Ryd( 3p) 0.00242 0.46840 99 C 13 pz Val( 2p) 1.30763 -0.30648 100 C 13 pz Ryd( 3p) 0.00103 0.49960 101 C 13 dxy Ryd( 3d) 0.00031 1.96306 102 C 13 dxz Ryd( 3d) 0.00048 1.99393 103 C 13 dyz Ryd( 3d) 0.00047 1.93338 104 C 13 dx2y2 Ryd( 3d) 0.00100 2.09643 105 C 13 dz2 Ryd( 3d) 0.00075 2.24016 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00031 2.79324 109 H 14 py Ryd( 2p) 0.00011 2.15371 110 H 14 pz Ryd( 2p) 0.00006 2.14870 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00013 2.35185 114 H 15 py Ryd( 2p) 0.00023 2.41361 115 H 15 pz Ryd( 2p) 0.00012 2.33019 116 H 16 S Val( 1S) 0.70113 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00006 2.17546 119 H 16 py Ryd( 2p) 0.00010 2.12378 120 H 16 pz Ryd( 2p) 0.00032 2.79640 121 P 17 S Cor( 1S) 2.00000 -76.49190 122 P 17 S Cor( 2S) 1.99865 -7.46644 123 P 17 S Val( 3S) 1.03713 -0.56897 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25233 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75043 -0.24747 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96023 130 P 17 py Val( 3p) 0.75044 -0.24748 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96023 133 P 17 pz Val( 3p) 0.75042 -0.24746 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.00752 0.75191 136 P 17 dxz Ryd( 3d) 0.00691 0.73177 137 P 17 dyz Ryd( 3d) 0.00762 0.75529 138 P 17 dx2y2 Ryd( 3d) 0.01032 0.84475 139 P 17 dz2 Ryd( 3d) 0.01057 0.85313 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 -1.06016 1.99942 5.05192 0.00882 7.06016 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06018 1.99942 5.05194 0.00882 7.06018 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06018 1.99942 5.05194 0.00882 7.06018 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06020 1.99942 5.05195 0.00882 7.06020 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66679 9.99814 3.28842 0.04666 13.33321 ======================================================================= * Total * 1.00000 17.99581 31.90972 0.09447 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90972 ( 99.7179% of 32) Natural Minimal Basis 49.90553 ( 99.8111% of 50) Natural Rydberg Basis 0.09447 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 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 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.1987 -0.0132 0.0739 -0.0146 0.8399 0.0098 -0.0038 -0.0110 -0.0063 -0.0013 -0.0159 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0029 0.0004 -0.0218 2. (1.98386) 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 -0.1554 0.0130 0.8108 0.0122 0.2621 -0.0128 -0.0085 -0.0055 0.0125 -0.0121 -0.0051 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0018 -0.0215 -0.0045 3. (1.98386) 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 0.8388 0.0103 -0.1835 0.0149 0.1144 -0.0124 -0.0107 0.0073 -0.0041 0.0128 -0.0089 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0219 0.0022 -0.0009 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4817 0.0088 -0.5500 0.0101 0.4605 -0.0085 0.0178 -0.0149 -0.0171 -0.0024 -0.0021 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4800 -0.0007 0.0000 0.5481 -0.0008 0.0000 -0.4589 0.0007 0.0567 -0.0475 -0.0542 -0.0075 -0.0068 5. (1.98386) 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 -0.1545 0.0057 0.8101 -0.0003 0.2648 0.0212 -0.0083 -0.0005 0.0049 -0.0162 -0.0087 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0029 -0.0196 -0.0096 6. (1.98386) 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 -0.4826 0.0065 -0.5508 0.0034 0.4627 0.0207 0.0161 -0.0080 -0.0091 -0.0012 -0.0048 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0107 0.0129 -0.0143 7. (1.98386) 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 0.8383 0.0030 -0.1853 0.0024 0.1152 0.0216 -0.0086 -0.0012 0.0007 0.0164 -0.0091 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0208 0.0041 -0.0060 8. (1.98030) BD ( 1) C 5 - P 17 ( 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 -0.1999 0.0037 -0.0735 0.0013 -0.8373 0.0154 0.0010 0.0113 0.0042 0.0012 0.0264 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1993 -0.0003 0.0000 0.0733 -0.0001 0.0000 0.8345 -0.0012 0.0032 0.0359 0.0132 0.0037 0.0839 9. (1.98386) 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 0.2014 0.0214 0.0733 -0.0050 0.8393 0.0007 0.0003 -0.0023 -0.0047 -0.0010 -0.0200 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0081 -0.0010 -0.0205 10. (1.98386) 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 -0.4838 -0.0206 -0.5510 0.0063 0.4611 -0.0042 0.0098 -0.0082 -0.0155 -0.0052 -0.0005 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0148 0.0124 -0.0106 11. (1.98386) 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 -0.1563 -0.0215 0.8101 0.0026 0.2637 -0.0037 -0.0005 0.0004 0.0120 -0.0151 -0.0077 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0070 -0.0200 -0.0058 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8363 -0.0153 -0.1847 0.0034 0.1137 -0.0021 -0.0104 0.0064 -0.0014 0.0224 -0.0138 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.8335 0.0012 0.0000 0.1841 -0.0003 0.0000 -0.1133 0.0001 -0.0331 0.0204 -0.0045 0.0712 -0.0438 13. (1.98386) 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 0.8383 0.0018 -0.1862 -0.0207 0.1135 -0.0072 -0.0020 0.0070 0.0005 0.0166 -0.0101 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0206 0.0076 -0.0017 14. (1.98386) 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 -0.4823 0.0054 -0.5523 -0.0197 0.4612 -0.0081 0.0107 -0.0144 -0.0103 0.0016 0.0010 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0109 0.0163 -0.0100 15. (1.98386) 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 0.2002 -0.0046 0.0749 0.0210 0.8394 0.0046 0.0015 -0.0097 0.0025 -0.0001 -0.0181 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0042 -0.0049 -0.0211 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.1548 0.0028 0.8083 -0.0148 0.2631 -0.0048 -0.0084 -0.0027 0.0143 -0.0212 -0.0105 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.1542 -0.0002 0.0000 -0.8056 0.0012 0.0000 -0.2622 0.0004 -0.0268 -0.0087 0.0456 -0.0674 -0.0333 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 0.0001 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0103 0.3347 0.0117 0.3823 -0.0098 -0.3201 0.1022 -0.0856 -0.0977 -0.0136 -0.0123 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 -0.0001 0.0000 -0.0053 -0.7115 0.0047 0.6405 0.0001 0.0208 0.0078 -0.0465 0.0121 0.2834 -0.0204 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0026 0.3546 0.0027 0.3676 0.0060 0.8099 -0.0422 -0.0115 -0.0717 0.0221 0.2749 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0158 -0.4191 0.0181 -0.4785 -0.0151 0.4007 0.2748 -0.2301 -0.2627 -0.0365 -0.0331 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 6.73%)p 0.49( 3.31%)d13.38( 89.97%) 32. (0.00001) RY*( 7) C 1 s( 4.10%)p 0.52( 2.13%)d22.85( 93.76%) 33. (0.00001) RY*( 8) C 1 s( 4.66%)p 0.59( 2.75%)d19.85( 92.59%) 34. (0.00001) RY*( 9) C 1 s( 0.09%)p88.60( 8.18%)d99.99( 91.73%) 35. (0.00001) RY*(10) C 1 s( 0.07%)p99.99( 7.66%)d99.99( 92.27%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1417 -0.1515 0.0656 37. (0.00006) RY*( 2) H 2 s( 2.30%)p42.55( 97.70%) 38. (0.00006) RY*( 3) H 2 s( 2.26%)p43.23( 97.74%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1389 -0.0914 0.1404 41. (0.00006) RY*( 2) H 3 s( 2.12%)p46.19( 97.88%) 42. (0.00006) RY*( 3) H 3 s( 2.44%)p40.02( 97.56%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0713 -0.1589 0.1305 45. (0.00006) RY*( 2) H 4 s( 2.82%)p34.43( 97.18%) 46. (0.00006) RY*( 3) H 4 s( 1.74%)p56.63( 98.26%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0043 0.1398 0.0016 0.0528 0.0178 0.5816 0.0058 0.0644 0.0233 0.0067 0.1512 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0001 -0.0069 -0.9313 0.0000 0.0050 0.0017 0.2225 -0.0594 0.2193 0.0204 0.1443 -0.1009 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0014 0.0001 0.0001 0.0144 -0.0071 -0.9540 0.0006 0.0814 -0.0254 0.0173 0.2636 -0.1038 -0.0429 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 0.0066 -0.1740 0.0024 -0.0639 0.0275 -0.7286 0.0153 0.1737 0.0639 0.0179 0.4063 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.99%)d 2.31( 65.65%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 55. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.36%) 56. (0.00000) RY*( 9) C 5 s( 0.03%)p86.58( 2.29%)d99.99( 97.69%) 57. (0.00000) RY*(10) C 5 s( 87.17%)p 0.02( 1.31%)d 0.13( 11.52%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0638 0.0355 -0.2050 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0861 -0.0570 -0.1916 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 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 0.0037 -0.0322 -0.2152 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0178 -0.5813 0.0039 0.1284 -0.0024 -0.0790 -0.0596 0.0367 -0.0081 0.1283 -0.0788 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0015 0.2061 0.0069 0.9351 0.0000 0.0035 0.2375 -0.0217 -0.0719 0.1384 0.0431 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.1238 0.0002 0.0237 0.0070 0.9492 -0.0162 0.2431 -0.0027 0.0167 0.1530 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0275 0.7277 0.0061 -0.1607 -0.0037 0.0989 -0.1603 0.0987 -0.0218 0.3451 -0.2119 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.99%)d 2.31( 65.65%) 75. (0.00001) RY*( 6) C 9 s( 0.58%)p 9.50( 5.54%)d99.99( 93.87%) 76. (0.00001) RY*( 7) C 9 s( 0.25%)p27.94( 6.91%)d99.99( 92.84%) 77. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.36%) 78. (0.00000) RY*( 9) C 9 s( 82.64%)p 0.02( 1.28%)d 0.19( 16.09%) 79. (0.00000) RY*(10) C 9 s( 3.73%)p 0.98( 3.66%)d24.80( 92.60%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.2091 -0.0542 -0.0267 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1898 -0.0866 0.0616 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.2121 0.0059 0.0482 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0033 0.1066 -0.0172 -0.5614 -0.0056 -0.1846 -0.0484 -0.0158 0.0817 -0.1213 -0.0604 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0000 0.0070 0.9407 0.0013 0.1790 0.0000 0.0015 0.2384 0.0026 -0.0244 -0.1452 0.0675 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0015 0.0001 0.0004 0.0533 -0.0022 -0.2877 0.0067 0.9118 -0.0141 0.0446 0.2002 0.0365 0.1986 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 0.0051 -0.1347 -0.0266 0.7033 -0.0087 0.2289 -0.1298 -0.0422 0.2207 -0.3264 -0.1613 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 0.21%)p32.62( 6.91%)d99.99( 92.87%) 98. (0.00000) RY*( 7) C 13 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 99. (0.00001) RY*( 8) C 13 s( 3.22%)p 1.63( 5.24%)d28.47( 91.54%) 100. (0.00000) RY*( 9) C 13 s( 80.67%)p 0.02( 1.24%)d 0.22( 18.09%) 101. (0.00000) RY*(10) C 13 s( 3.11%)p 1.33( 4.13%)d29.87( 92.76%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0157 0.2026 0.0778 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0739 0.1777 0.1014 107. (0.00005) RY*( 2) H 15 s( 1.03%)p96.06( 98.97%) 108. (0.00006) RY*( 3) H 15 s( 3.53%)p27.36( 96.47%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0548 0.2102 0.0131 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.62%)d37.20( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0561 -0.0647 0.0000 -0.0754 -0.0870 0.0000 0.0489 0.0565 0.6176 -0.4736 -0.6066 -0.0065 -0.0117 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.62%)d37.21( 97.38%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0759 -0.0875 0.0000 0.0706 0.0815 0.0000 0.0219 0.0252 0.0755 -0.2474 0.2798 -0.9103 0.0002 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 -0.0555 0.0000 -0.0234 -0.0271 0.0000 -0.0914 -0.1054 0.2117 0.2452 0.0065 -0.0469 0.9310 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.5763 0.7325 0.0228 -0.1443 -0.3315 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 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0001 0.4736 -0.3293 0.7356 0.3550 -0.0082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0002 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0009 0.0000 -0.0116 0.9925 -0.0146 0.0595 0.0282 0.0184 0.0996 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0001 0.0589 -0.0389 -0.0145 -0.0835 0.0513 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0009 0.0537 -0.0144 -0.0763 0.0729 0.0245 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 -0.1987 0.0132 -0.0739 0.0146 -0.8399 -0.0098 0.0038 0.0110 0.0063 0.0013 0.0159 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0029 -0.0004 0.0218 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 0.1554 -0.0130 -0.8108 -0.0122 -0.2621 0.0128 0.0085 0.0055 -0.0125 0.0121 0.0051 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0018 0.0215 0.0045 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 -0.8388 -0.0103 0.1835 -0.0149 -0.1144 0.0124 0.0107 -0.0073 0.0041 -0.0128 0.0089 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0219 -0.0022 0.0009 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4817 -0.0088 0.5500 -0.0101 -0.4605 0.0085 -0.0178 0.0149 0.0171 0.0024 0.0021 ( 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 -0.4800 0.0007 0.0000 -0.5481 0.0008 0.0000 0.4589 -0.0007 -0.0567 0.0475 0.0542 0.0075 0.0068 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 0.1545 -0.0057 -0.8101 0.0003 -0.2648 -0.0212 0.0083 0.0005 -0.0049 0.0162 0.0087 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0029 0.0196 0.0096 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 0.4826 -0.0065 0.5508 -0.0034 -0.4627 -0.0207 -0.0161 0.0080 0.0091 0.0012 0.0048 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0107 -0.0129 0.0143 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 -0.8383 -0.0030 0.1853 -0.0024 -0.1152 -0.0216 0.0086 0.0012 -0.0007 -0.0164 0.0091 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0208 -0.0041 0.0060 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.1999 -0.0037 0.0735 -0.0013 0.8373 -0.0154 -0.0010 -0.0113 -0.0042 -0.0012 -0.0264 ( 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 -0.1993 0.0003 0.0000 -0.0733 0.0001 0.0000 -0.8345 0.0012 -0.0032 -0.0359 -0.0132 -0.0037 -0.0839 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 -0.2014 -0.0214 -0.0733 0.0050 -0.8393 -0.0007 -0.0003 0.0023 0.0047 0.0010 0.0200 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0081 0.0010 0.0205 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 0.4838 0.0206 0.5510 -0.0063 -0.4611 0.0042 -0.0098 0.0082 0.0155 0.0052 0.0005 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0148 -0.0124 0.0106 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 0.1563 0.0215 -0.8101 -0.0026 -0.2637 0.0037 0.0005 -0.0004 -0.0120 0.0151 0.0077 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0070 0.0200 0.0058 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.8363 0.0153 0.1847 -0.0034 -0.1137 0.0021 0.0104 -0.0064 0.0014 -0.0224 0.0138 ( 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 0.8335 -0.0012 0.0000 -0.1841 0.0003 0.0000 0.1133 -0.0001 0.0331 -0.0204 0.0045 -0.0712 0.0438 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 -0.8383 -0.0018 0.1862 0.0207 -0.1135 0.0072 0.0020 -0.0070 -0.0005 -0.0166 0.0101 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0206 -0.0076 0.0017 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 0.4823 -0.0054 0.5523 0.0197 -0.4612 0.0081 -0.0107 0.0144 0.0103 -0.0016 -0.0010 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0109 -0.0163 0.0100 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 -0.2002 0.0046 -0.0749 -0.0210 -0.8394 -0.0046 -0.0015 0.0097 -0.0025 0.0001 0.0181 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0042 0.0049 0.0211 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.1548 -0.0028 -0.8083 0.0148 -0.2631 0.0048 0.0084 0.0027 -0.0143 0.0212 0.0105 ( 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 -0.1542 0.0002 0.0000 0.8056 -0.0012 0.0000 0.2622 -0.0004 0.0268 0.0087 -0.0456 0.0674 0.0333 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 2 166.2 199.7 167.1 197.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 72.7 100.6 73.4 99.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 82.7 348.0 83.3 348.8 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 71.8 100.7 70.8 100.4 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 57.3 228.8 56.3 229.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 82.0 347.6 81.0 347.7 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 165.3 199.1 164.5 197.0 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 58.0 228.3 58.4 227.2 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 72.4 101.3 72.6 102.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 82.6 347.1 83.0 346.2 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 58.1 229.2 58.7 230.2 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 165.7 202.1 165.5 206.1 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /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 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 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 /120. RY*( 7) P 17 1.14 10.49 0.097 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /121. RY*( 8) P 17 1.14 10.49 0.097 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 1.06 10.49 0.094 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69144 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69143 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69143 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69144 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 135(g),127(g),139(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69144 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69144 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 131(g),139(g),127(g),126(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69144 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69144 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69144 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 135(g),127(g),131(g),134(v) 125(v),128(v) 17. CR ( 1) C 1 1.99942 -10.25529 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25528 120(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25529 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25529 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49189 22. CR ( 2) P 17 1.99865 -7.46619 131(g),135(g),139(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96549 27. RY*( 2) C 1 0.00094 0.65376 28. RY*( 3) C 1 0.00094 0.65378 29. RY*( 4) C 1 0.00016 0.83863 30. RY*( 5) C 1 0.00001 4.05526 31. RY*( 6) C 1 0.00001 1.81158 32. RY*( 7) C 1 0.00001 1.83393 33. RY*( 8) C 1 0.00001 1.83736 34. RY*( 9) C 1 0.00001 2.05992 35. RY*( 10) C 1 0.00001 2.09348 36. RY*( 1) H 2 0.00059 0.56841 37. RY*( 2) H 2 0.00006 2.10128 38. RY*( 3) H 2 0.00006 2.10194 39. RY*( 4) H 2 0.00000 2.81558 40. RY*( 1) H 3 0.00059 0.56840 41. RY*( 2) H 3 0.00006 2.10435 42. RY*( 3) H 3 0.00006 2.09889 43. RY*( 4) H 3 0.00000 2.81558 44. RY*( 1) H 4 0.00059 0.56841 45. RY*( 2) H 4 0.00006 2.09234 46. RY*( 3) H 4 0.00006 2.11088 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96548 49. RY*( 2) C 5 0.00094 0.65365 50. RY*( 3) C 5 0.00094 0.65361 51. RY*( 4) C 5 0.00016 0.83865 52. RY*( 5) C 5 0.00003 2.13119 53. RY*( 6) C 5 0.00001 1.87808 54. RY*( 7) C 5 0.00001 1.80246 55. RY*( 8) C 5 0.00000 2.05723 56. RY*( 9) C 5 0.00000 2.13336 57. RY*( 10) C 5 0.00000 3.68953 58. RY*( 1) H 6 0.00059 0.56844 59. RY*( 2) H 6 0.00007 2.06286 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56843 63. RY*( 2) H 7 0.00007 2.06286 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81558 66. RY*( 1) H 8 0.00059 0.56846 67. RY*( 2) H 8 0.00007 2.06286 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81556 70. RY*( 1) C 9 0.00114 0.96548 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65365 73. RY*( 4) C 9 0.00016 0.83865 74. RY*( 5) C 9 0.00003 2.13120 75. RY*( 6) C 9 0.00001 1.78563 76. RY*( 7) C 9 0.00001 1.85055 77. RY*( 8) C 9 0.00000 2.05718 78. RY*( 9) C 9 0.00000 3.60486 79. RY*( 10) C 9 0.00000 2.26229 80. RY*( 1) H 10 0.00059 0.56845 81. RY*( 2) H 10 0.00007 2.06284 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81558 84. RY*( 1) H 11 0.00059 0.56841 85. RY*( 2) H 11 0.00007 2.06288 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81558 88. RY*( 1) H 12 0.00059 0.56841 89. RY*( 2) H 12 0.00007 2.06289 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96542 93. RY*( 2) C 13 0.00094 0.65364 94. RY*( 3) C 13 0.00094 0.65363 95. RY*( 4) C 13 0.00016 0.83868 96. RY*( 5) C 13 0.00003 2.13121 97. RY*( 6) C 13 0.00001 1.83165 98. RY*( 7) C 13 0.00000 2.04050 99. RY*( 8) C 13 0.00001 1.88527 100. RY*( 9) C 13 0.00000 3.55975 101. RY*( 10) C 13 0.00000 2.24334 102. RY*( 1) H 14 0.00059 0.56842 103. RY*( 2) H 14 0.00007 2.06286 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56839 107. RY*( 2) H 15 0.00005 2.12282 108. RY*( 3) H 15 0.00006 2.08042 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56843 111. RY*( 2) H 16 0.00007 2.06288 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81554 114. RY*( 1) P 17 0.00546 0.85481 115. RY*( 2) P 17 0.00546 0.85481 116. RY*( 3) P 17 0.00546 0.85481 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50086 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22992 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25233 124. BD*( 1) C 1 - H 2 0.00439 0.27756 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27756 127. BD*( 1) C 1 - P 17 0.04344 0.03211 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27756 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04344 0.03213 132. BD*( 1) C 9 - H 10 0.00439 0.27756 133. BD*( 1) C 9 - H 11 0.00439 0.27756 134. BD*( 1) C 9 - H 12 0.00439 0.27756 135. BD*( 1) C 9 - P 17 0.04344 0.03212 136. BD*( 1) C 13 - H 14 0.00439 0.27756 137. BD*( 1) C 13 - H 15 0.00439 0.27756 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04344 0.03211 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JLS12| 16-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||PC H34||1,1|C,0,-1.007348,1.180453,0.944419|H,0,-0.763247,1.11162,2.00794 1|H,0,-0.810012,2.198877,0.599062|H,0,-2.068968,0.9576,0.807666|C,0,-0 .4175,0.122916,-1.763713|H,0,-0.218741,1.135807,-2.124198|H,0,0.185119 ,-0.584573,-2.339663|H,0,-1.47594,-0.106837,-1.913124|C,0,1.760307,0.3 83246,0.233734|H,0,2.019878,0.311683,1.293404|H,0,2.373929,-0.323339,- 0.331605|H,0,1.970831,1.397302,-0.116665|C,0,-0.335469,-1.686622,0.585 566|H,0,-1.393612,-1.925258,0.448487|H,0,0.267143,-2.403797,0.021719|H ,0,-0.086519,-1.76921,1.646987|P,0,0.000013,0.000012,-0.000003||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.8269778|RMSD=3.836e-009|Dipole=-0 .0000199,-0.0000211,0.0000542|Quadrupole=0.0000619,0.0000406,-0.000102 5,0.0000522,-0.0000894,0.0000857|PG=C01 [X(C4H12P1)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 14:21:14 2014.