Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1084. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\NL_MLC2_OPT2_631G_DP_POP.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.74064 0.31973 0.40895 H -1.8047 1.04548 1.2241 H -2.2615 0.71926 -0.46533 H -2.22702 -0.60877 0.71976 C 0.79564 1.54972 -0.51437 H 1.84439 1.36569 -0.76244 H 0.28768 1.95551 -1.39334 H 0.74452 2.28172 0.29608 C 0.85309 -0.66298 1.4601 H 0.37988 -1.59646 1.77628 H 1.90212 -0.8583 1.22204 H 0.80233 0.05777 2.28061 C 0.09191 -1.20649 -1.35468 H 1.13708 -1.40445 -1.60709 H -0.38504 -2.14278 -1.05274 H -0.41974 -0.81482 -2.23791 P 0. 0.00002 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740635 0.319729 0.408948 2 1 0 -1.804699 1.045476 1.224101 3 1 0 -2.261503 0.719257 -0.465329 4 1 0 -2.227016 -0.608775 0.719762 5 6 0 0.795638 1.549716 -0.514371 6 1 0 1.844391 1.365694 -0.762437 7 1 0 0.287677 1.955506 -1.393345 8 1 0 0.744517 2.281720 0.296084 9 6 0 0.853089 -0.662982 1.460104 10 1 0 0.379875 -1.596462 1.776276 11 1 0 1.902120 -0.858303 1.222039 12 1 0 0.802330 0.057766 2.280614 13 6 0 0.091912 -1.206486 -1.354676 14 1 0 1.137083 -1.404452 -1.607093 15 1 0 -0.385039 -2.142776 -1.052744 16 1 0 -0.419735 -0.814818 -2.237907 17 15 0 -0.000001 0.000020 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093292 1.780243 0.000000 4 H 1.093293 1.780240 1.780252 0.000000 5 C 2.966153 3.168327 3.168308 3.913898 0.000000 6 H 3.913898 4.167102 4.167076 4.761491 1.093291 7 H 3.168292 3.472350 2.981249 4.167065 1.093291 8 H 3.168301 2.981278 3.472348 4.167070 1.093289 9 C 2.966151 3.168338 3.913893 3.168295 2.966122 10 H 3.168271 3.472333 4.167041 2.981213 3.913867 11 H 3.913891 4.167120 4.761477 4.167050 3.168277 12 H 3.168348 2.981341 4.167115 3.472387 3.168265 13 C 2.966131 3.913893 3.168279 3.168277 2.966140 14 H 3.913884 4.761501 4.167032 4.167076 3.168238 15 H 3.168299 4.167063 3.472378 2.981244 3.913865 16 H 3.168251 4.167052 2.981196 3.472250 3.168395 17 P 1.816387 2.418335 2.418310 2.418323 1.816362 6 7 8 9 10 6 H 0.000000 7 H 1.780248 0.000000 8 H 1.780251 1.780250 0.000000 9 C 3.168263 3.913865 3.168280 0.000000 10 H 4.167042 4.761457 4.167041 1.093289 0.000000 11 H 2.981215 4.167035 3.472346 1.093294 1.780249 12 H 3.472280 4.167045 2.981220 1.093294 1.780251 13 C 3.168286 3.168283 3.913884 2.966104 3.168260 14 H 2.981181 3.472247 4.167020 3.168300 3.472379 15 H 4.167013 4.167070 4.761450 3.168147 2.981092 16 H 3.472451 2.981344 4.167150 3.913875 4.167015 17 P 2.418295 2.418281 2.418291 1.816383 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168208 3.913868 0.000000 14 H 2.981199 4.167062 1.093292 0.000000 15 H 3.472118 4.166955 1.093291 1.780248 0.000000 16 H 4.167029 4.761500 1.093291 1.780247 1.780250 17 P 2.418299 2.418323 1.816382 2.418314 2.418283 16 17 16 H 0.000000 17 P 2.418336 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 -1.740663 0.319582 0.408948 2 1 0 -1.804788 1.045322 1.224101 3 1 0 -2.261564 0.719066 -0.465329 4 1 0 -2.226964 -0.608964 0.719762 5 6 0 0.795506 1.549783 -0.514371 6 1 0 1.844275 1.365850 -0.762437 7 1 0 0.287511 1.955531 -1.393345 8 1 0 0.744324 2.281783 0.296084 9 6 0 0.853145 -0.662910 1.460104 10 1 0 0.380011 -1.596430 1.776276 11 1 0 1.902193 -0.858142 1.222039 12 1 0 0.802325 0.057834 2.280614 13 6 0 0.092015 -1.206478 -1.354676 14 1 0 1.137203 -1.404356 -1.607093 15 1 0 -0.384857 -2.142809 -1.052744 16 1 0 -0.419666 -0.814853 -2.237907 17 15 0 -0.000001 0.000020 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090608 3.3090380 3.3089916 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 262.6808339119 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) = -500.827017112 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11003 -0.11003 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19723 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50576 1.50577 Alpha virt. eigenvalues -- 1.50580 1.75111 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93273 1.93273 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65367 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27345 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.21239 0.88397 0.14258 0.37293 2 2S 0.00007 -0.01064 0.04463 0.00723 0.01906 3 2PX 0.00008 -0.00010 0.00036 0.00004 0.00013 4 2PY -0.00002 -0.00003 -0.00008 -0.00002 -0.00001 5 2PZ -0.00002 0.00003 -0.00008 -0.00006 -0.00003 6 3S 0.00069 0.00284 -0.01421 -0.00249 -0.00758 7 3PX -0.00007 -0.00017 -0.00134 -0.00034 -0.00200 8 3PY 0.00001 0.00021 0.00031 0.00011 0.00030 9 3PZ 0.00002 0.00000 0.00028 0.00028 0.00046 10 4XX -0.00016 0.00193 -0.00821 -0.00136 -0.00355 11 4YY 0.00002 0.00193 -0.00793 -0.00127 -0.00332 12 4ZZ 0.00001 0.00191 -0.00795 -0.00126 -0.00332 13 4XY 0.00004 -0.00005 0.00004 0.00001 0.00007 14 4XZ 0.00005 0.00001 0.00009 -0.00003 0.00007 15 4YZ -0.00001 0.00001 -0.00001 0.00001 -0.00002 16 2 H 1S -0.00007 0.00006 -0.00010 0.00002 0.00001 17 2S -0.00033 -0.00087 0.00174 -0.00030 0.00041 18 3PX -0.00002 -0.00004 0.00003 -0.00005 0.00002 19 3PY 0.00002 -0.00003 0.00012 0.00006 0.00007 20 3PZ 0.00003 0.00001 0.00016 0.00005 0.00007 21 3 H 1S -0.00007 0.00006 -0.00010 -0.00004 0.00001 22 2S -0.00033 -0.00089 0.00162 0.00074 0.00028 23 3PX -0.00003 -0.00004 -0.00008 0.00005 -0.00004 24 3PY 0.00001 -0.00003 0.00007 -0.00002 0.00005 25 3PZ -0.00002 0.00003 -0.00018 -0.00003 -0.00009 26 4 H 1S -0.00007 0.00002 -0.00012 -0.00001 0.00002 27 2S -0.00033 -0.00007 0.00199 0.00023 0.00005 28 3PX -0.00003 0.00007 -0.00002 -0.00002 -0.00007 29 3PY -0.00002 0.00005 -0.00018 -0.00004 -0.00010 30 3PZ 0.00001 -0.00003 0.00005 -0.00002 0.00004 31 5 C 1S 0.00000 0.95537 0.12126 0.05678 0.23508 32 2S 0.00007 0.04825 0.00617 0.00290 0.01211 33 2PX -0.00004 -0.00018 0.00002 -0.00002 -0.00004 34 2PY -0.00008 -0.00035 -0.00006 -0.00003 -0.00005 35 2PZ 0.00003 0.00012 0.00001 -0.00004 0.00003 36 3S 0.00069 -0.01542 -0.00228 -0.00115 -0.00543 37 3PX 0.00003 0.00070 0.00004 0.00017 0.00087 38 3PY 0.00006 0.00133 0.00052 0.00031 0.00160 39 3PZ -0.00002 -0.00045 -0.00014 0.00011 -0.00057 40 4XX -0.00002 -0.00863 -0.00113 -0.00051 -0.00211 41 4YY -0.00013 -0.00882 -0.00110 -0.00052 -0.00224 42 4ZZ 0.00001 -0.00859 -0.00109 -0.00053 -0.00209 43 4XY -0.00009 -0.00014 -0.00006 0.00000 -0.00009 44 4XZ 0.00003 0.00005 0.00002 0.00002 0.00003 45 4YZ 0.00006 0.00009 0.00001 0.00005 0.00006 46 6 H 1S -0.00007 -0.00011 -0.00003 0.00000 0.00004 47 2S -0.00033 0.00186 0.00073 0.00009 -0.00018 48 3PX 0.00004 0.00020 -0.00002 0.00000 0.00009 49 3PY 0.00001 -0.00008 -0.00006 -0.00001 0.00000 50 3PZ -0.00001 -0.00004 0.00002 -0.00003 -0.00002 51 7 H 1S -0.00007 -0.00011 0.00002 -0.00002 0.00003 52 2S -0.00033 0.00192 -0.00022 0.00054 -0.00005 53 3PX -0.00001 -0.00013 0.00001 -0.00001 -0.00004 54 3PY 0.00003 0.00004 0.00004 -0.00006 0.00004 55 3PZ -0.00003 -0.00017 -0.00007 0.00001 -0.00006 56 8 H 1S -0.00007 -0.00011 0.00001 0.00003 0.00003 57 2S -0.00033 0.00194 -0.00010 -0.00051 0.00007 58 3PX 0.00001 -0.00004 0.00004 0.00001 -0.00001 59 3PY 0.00003 0.00011 0.00004 0.00008 0.00004 60 3PZ 0.00002 0.00018 0.00004 0.00001 0.00006 61 9 C 1S 0.00000 -0.12879 -0.37727 0.73040 0.54177 62 2S 0.00007 -0.00643 -0.01897 0.03687 0.02758 63 2PX -0.00004 0.00000 0.00011 -0.00014 -0.00010 64 2PY 0.00003 -0.00006 -0.00008 0.00009 0.00009 65 2PZ -0.00007 0.00006 0.00012 -0.00027 -0.00016 66 3S 0.00069 0.00154 0.00551 -0.01168 -0.01023 67 3PX 0.00003 0.00027 -0.00016 0.00048 0.00106 68 3PY -0.00003 0.00003 0.00008 -0.00030 -0.00089 69 3PZ 0.00006 0.00023 0.00003 0.00095 0.00180 70 4XX -0.00002 0.00119 0.00339 -0.00662 -0.00490 71 4YY 0.00000 0.00114 0.00340 -0.00660 -0.00486 72 4ZZ -0.00011 0.00116 0.00348 -0.00669 -0.00504 73 4XY 0.00004 0.00000 0.00000 0.00007 0.00006 74 4XZ -0.00009 0.00002 0.00002 -0.00011 -0.00014 75 4YZ 0.00007 0.00003 -0.00003 0.00010 0.00010 76 10 H 1S -0.00007 0.00001 0.00007 -0.00010 0.00000 77 2S -0.00033 0.00013 -0.00104 0.00165 0.00046 78 3PX 0.00000 0.00000 0.00007 -0.00009 -0.00007 79 3PY -0.00003 0.00006 0.00004 -0.00013 -0.00013 80 3PZ 0.00002 -0.00005 -0.00001 -0.00001 0.00005 81 11 H 1S -0.00007 0.00005 0.00004 -0.00010 -0.00001 82 2S -0.00033 -0.00075 -0.00047 0.00171 0.00056 83 3PX 0.00004 0.00001 -0.00011 0.00012 0.00015 84 3PY -0.00001 -0.00004 0.00002 -0.00002 -0.00001 85 3PZ 0.00001 0.00003 0.00000 -0.00009 -0.00004 86 12 H 1S -0.00007 0.00005 0.00008 -0.00007 -0.00002 87 2S -0.00033 -0.00067 -0.00130 0.00111 0.00081 88 3PX 0.00001 -0.00001 0.00005 -0.00001 -0.00002 89 3PY 0.00001 -0.00003 -0.00006 0.00013 0.00011 90 3PZ 0.00004 0.00003 0.00000 0.00014 0.00008 91 13 C 1S 0.00000 -0.10706 -0.21782 -0.65486 0.70580 92 2S 0.00007 -0.00533 -0.01093 -0.03299 0.03585 93 2PX 0.00000 -0.00002 0.00005 0.00000 -0.00001 94 2PY 0.00006 -0.00007 -0.00008 -0.00018 0.00019 95 2PZ 0.00007 -0.00002 -0.00006 -0.00024 0.00020 96 3S 0.00069 0.00120 0.00302 0.00998 -0.01279 97 3PX 0.00000 0.00012 -0.00017 0.00002 0.00013 98 3PY -0.00005 -0.00009 -0.00002 0.00028 -0.00167 99 3PZ -0.00005 -0.00034 -0.00013 0.00046 -0.00181 100 4XX 0.00002 0.00097 0.00196 0.00589 -0.00630 101 4YY -0.00007 0.00093 0.00197 0.00599 -0.00645 102 4ZZ -0.00009 0.00100 0.00200 0.00596 -0.00651 103 4XY 0.00001 -0.00002 0.00003 -0.00002 0.00001 104 4XZ 0.00001 -0.00002 0.00003 -0.00002 0.00002 105 4YZ -0.00012 -0.00001 0.00002 0.00011 -0.00021 106 14 H 1S -0.00007 0.00005 0.00002 0.00010 -0.00003 107 2S -0.00033 -0.00070 -0.00008 -0.00162 0.00096 108 3PX 0.00003 0.00000 -0.00007 -0.00013 0.00018 109 3PY -0.00002 -0.00005 0.00003 0.00000 -0.00001 110 3PZ -0.00002 -0.00002 0.00005 -0.00002 -0.00003 111 15 H 1S -0.00007 0.00000 0.00005 0.00011 -0.00002 112 2S -0.00033 0.00018 -0.00066 -0.00169 0.00085 113 3PX -0.00001 0.00001 0.00005 0.00005 -0.00009 114 3PY -0.00004 0.00007 0.00001 0.00008 -0.00016 115 3PZ -0.00001 0.00003 -0.00002 -0.00009 0.00006 116 16 H 1S -0.00007 0.00005 0.00007 0.00008 -0.00004 117 2S -0.00033 -0.00064 -0.00104 -0.00118 0.00108 118 3PX -0.00001 -0.00002 0.00003 0.00008 -0.00009 119 3PY 0.00000 -0.00004 -0.00004 -0.00006 0.00009 120 3PZ -0.00004 -0.00001 -0.00003 0.00013 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0.00000 0.00000 0.00000 0.00000 0.00018 111 15 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00001 112 2S -0.00390 -0.00885 0.00006 0.00014 0.00001 113 3PX 0.00009 0.00025 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00005 0.00001 0.00003 117 2S -0.00390 -0.00885 0.00007 0.00002 0.00012 118 3PX 0.00009 0.00025 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 120 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 -0.00001 0.00002 0.00002 127 3PX -0.00005 -0.00174 0.00000 0.00002 0.00002 128 3PY -0.00054 -0.00376 -0.00001 0.00003 0.00006 129 3PZ -0.00070 -0.00490 -0.00001 0.00006 0.00005 130 4S -0.00215 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0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00001 0.00002 127 3PX 0.00001 -0.00017 0.00000 0.00000 0.00000 128 3PY -0.00085 -0.00778 0.00000 0.00010 0.00008 129 3PZ -0.00045 -0.00246 0.00000 0.00004 0.00001 130 4S -0.00215 -0.00431 -0.00001 -0.00004 0.00003 131 4PX 0.00061 0.00092 0.00002 0.00002 0.00000 132 4PY 0.00243 0.00317 0.00000 0.00004 0.00007 133 4PZ -0.00302 -0.00473 -0.00001 -0.00004 -0.00001 134 5XX 0.00000 -0.00001 0.00000 0.00000 0.00000 135 5YY 0.00021 0.00153 0.00000 0.00001 0.00000 136 5ZZ -0.00005 -0.00080 0.00000 0.00000 0.00000 137 5XY 0.00003 0.00018 0.00000 0.00000 0.00000 138 5XZ 0.00001 0.00002 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.00032 0.00000 0.00001 0.00000 116 117 118 119 120 116 16 H 1S 0.20911 117 2S 0.08934 0.09545 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00024 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00001 0.00002 127 3PX 0.00001 -0.00020 0.00000 0.00000 0.00000 128 3PY -0.00031 -0.00156 0.00000 0.00000 0.00003 129 3PZ -0.00099 -0.00864 0.00000 0.00006 0.00013 130 4S -0.00215 -0.00430 -0.00001 0.00002 -0.00003 131 4PX 0.00071 0.00107 0.00002 0.00000 0.00002 132 4PY -0.00239 -0.00372 -0.00001 -0.00001 -0.00003 133 4PZ 0.00169 0.00200 0.00000 0.00006 0.00005 134 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 135 5YY -0.00003 -0.00063 0.00000 0.00000 0.00000 136 5ZZ 0.00022 0.00137 0.00000 0.00000 0.00001 137 5XY 0.00001 0.00001 0.00000 0.00000 0.00000 138 5XZ 0.00004 0.00023 0.00000 0.00000 0.00000 139 5YZ -0.00003 -0.00039 0.00000 0.00000 0.00001 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28869 123 2PX 0.00000 0.00000 2.04480 124 2PY 0.00000 0.00000 0.00000 2.04480 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 126 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03920 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91172 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51057 129 3PZ 0.00000 0.00000 0.00000 0.51057 130 4S 0.19952 0.00000 0.00000 0.00000 0.08831 131 4PX 0.00000 0.05785 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05782 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05782 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00853 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04361 132 4PY 0.00000 0.04357 133 4PZ 0.00000 0.00000 0.04358 134 5XX 0.00000 0.00000 0.00000 0.01475 135 5YY 0.00000 0.00000 0.00000 -0.00199 0.01154 136 5ZZ 0.00000 0.00000 0.00000 -0.00195 -0.00088 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01142 137 5XY 0.00000 0.00998 138 5XZ 0.00000 0.00000 0.01015 139 5YZ 0.00000 0.00000 0.00000 0.01443 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.66447 4 2PY 0.73590 5 2PZ 0.73431 6 3S 0.69087 7 3PX 0.28743 8 3PY 0.36937 9 3PZ 0.36752 10 4XX -0.00581 11 4YY -0.00945 12 4ZZ -0.00948 13 4XY 0.00307 14 4XZ 0.00321 15 4YZ 0.00697 16 2 H 1S 0.51537 17 2S 0.27858 18 3PX 0.00266 19 3PY 0.00475 20 3PZ 0.00542 21 3 H 1S 0.51537 22 2S 0.27858 23 3PX 0.00411 24 3PY 0.00302 25 3PZ 0.00569 26 4 H 1S 0.51537 27 2S 0.27858 28 3PX 0.00393 29 3PY 0.00615 30 3PZ 0.00274 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.72296 34 2PY 0.67980 35 2PZ 0.73193 36 3S 0.69084 37 3PX 0.35449 38 3PY 0.30496 39 3PZ 0.36484 40 4XX -0.00788 41 4YY -0.00787 42 4ZZ -0.00944 43 4XY 0.00349 44 4XZ 0.00406 45 4YZ 0.00617 46 6 H 1S 0.51537 47 2S 0.27857 48 3PX 0.00763 49 3PY 0.00261 50 3PZ 0.00259 51 7 H 1S 0.51537 52 2S 0.27858 53 3PX 0.00339 54 3PY 0.00347 55 3PZ 0.00597 56 8 H 1S 0.51537 57 2S 0.27857 58 3PX 0.00231 59 3PY 0.00532 60 3PZ 0.00519 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.72064 64 2PY 0.72767 65 2PZ 0.68637 66 3S 0.69084 67 3PX 0.35184 68 3PY 0.35991 69 3PZ 0.31253 70 4XX -0.00783 71 4YY -0.00932 72 4ZZ -0.00819 73 4XY 0.00389 74 4XZ 0.00368 75 4YZ 0.00630 76 10 H 1S 0.51537 77 2S 0.27859 78 3PX 0.00325 79 3PY 0.00649 80 3PZ 0.00309 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00766 84 3PY 0.00250 85 3PZ 0.00266 86 12 H 1S 0.51537 87 2S 0.27859 88 3PX 0.00233 89 3PY 0.00456 90 3PZ 0.00594 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.73818 94 2PY 0.70287 95 2PZ 0.69363 96 3S 0.69086 97 3PX 0.37197 98 3PY 0.33147 99 3PZ 0.32085 100 4XX -0.00813 101 4YY -0.00872 102 4ZZ -0.00846 103 4XY 0.00367 104 4XZ 0.00362 105 4YZ 0.00654 106 14 H 1S 0.51537 107 2S 0.27859 108 3PX 0.00731 109 3PY 0.00266 110 3PZ 0.00285 111 15 H 1S 0.51537 112 2S 0.27859 113 3PX 0.00328 114 3PY 0.00678 115 3PZ 0.00277 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00343 119 3PY 0.00299 120 3PZ 0.00640 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21062 127 3PX 0.79623 128 3PY 0.79625 129 3PZ 0.79625 130 4S 0.14934 131 4PX 0.13212 132 4PY 0.13202 133 4PZ 0.13205 134 5XX 0.02038 135 5YY 0.01283 136 5ZZ 0.01253 137 5XY 0.03762 138 5XZ 0.03822 139 5YZ 0.05333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135769 0.377512 0.377507 0.377521 -0.032262 0.001668 2 H 0.377512 0.484054 -0.016361 -0.016360 -0.001795 0.000006 3 H 0.377507 -0.016361 0.484053 -0.016361 -0.001796 0.000006 4 H 0.377521 -0.016360 -0.016361 0.484051 0.001668 -0.000029 5 C -0.032262 -0.001795 -0.001796 0.001668 5.135705 0.377505 6 H 0.001668 0.000006 0.000006 -0.000029 0.377505 0.484050 7 H -0.001796 -0.000137 0.000785 0.000006 0.377521 -0.016358 8 H -0.001794 0.000785 -0.000137 0.000006 0.377510 -0.016361 9 C -0.032264 -0.001794 0.001668 -0.001795 -0.032255 -0.001797 10 H -0.001795 -0.000137 0.000006 0.000785 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001797 0.000785 12 H -0.001794 0.000785 0.000006 -0.000137 -0.001796 -0.000137 13 C -0.032268 0.001668 -0.001795 -0.001794 -0.032270 -0.001795 14 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 0.000785 15 H -0.001794 0.000006 -0.000137 0.000785 0.001668 0.000006 16 H -0.001795 0.000006 0.000785 -0.000137 -0.001794 -0.000137 17 P 0.345298 -0.021432 -0.021424 -0.021440 0.345315 -0.021431 7 8 9 10 11 12 1 C -0.001796 -0.001794 -0.032264 -0.001795 0.001668 -0.001794 2 H -0.000137 0.000785 -0.001794 -0.000137 0.000006 0.000785 3 H 0.000785 -0.000137 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 C 0.377521 0.377510 -0.032255 0.001668 -0.001797 -0.001796 6 H -0.016358 -0.016361 -0.001797 0.000006 0.000785 -0.000137 7 H 0.484039 -0.016359 0.001669 -0.000029 0.000006 0.000006 8 H -0.016359 0.484059 -0.001795 0.000006 -0.000137 0.000785 9 C 0.001669 -0.001795 5.135718 0.377515 0.377507 0.377523 10 H -0.000029 0.000006 0.377515 0.484074 -0.016364 -0.016362 11 H 0.000006 -0.000137 0.377507 -0.016364 0.484057 -0.016359 12 H 0.000006 0.000785 0.377523 -0.016362 -0.016359 0.484059 13 C -0.001795 0.001668 -0.032268 -0.001794 -0.001795 0.001668 14 H -0.000137 0.000006 -0.001795 -0.000137 0.000785 0.000006 15 H 0.000006 -0.000029 -0.001796 0.000786 -0.000137 0.000006 16 H 0.000785 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021429 -0.021447 0.345291 -0.021445 -0.021425 -0.021440 13 14 15 16 17 1 C -0.032268 0.001668 -0.001794 -0.001795 0.345298 2 H 0.001668 -0.000029 0.000006 0.000006 -0.021432 3 H -0.001795 0.000006 -0.000137 0.000785 -0.021424 4 H -0.001794 0.000006 0.000785 -0.000137 -0.021440 5 C -0.032270 -0.001795 0.001668 -0.001794 0.345315 6 H -0.001795 0.000785 0.000006 -0.000137 -0.021431 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021429 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021447 9 C -0.032268 -0.001795 -0.001796 0.001668 0.345291 10 H -0.001794 -0.000137 0.000786 0.000006 -0.021445 11 H -0.001795 0.000785 -0.000137 0.000006 -0.021425 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021440 13 C 5.135762 0.377513 0.377522 0.377509 0.345281 14 H 0.377513 0.484058 -0.016360 -0.016361 -0.021430 15 H 0.377522 -0.016360 0.484057 -0.016361 -0.021440 16 H 0.377509 -0.016361 -0.016361 0.484051 -0.021427 17 P 0.345281 -0.021430 -0.021440 -0.021427 13.150593 Mulliken charges: 1 1 C -0.511049 2 H 0.193220 3 H 0.193221 4 H 0.193221 5 C -0.511002 6 H 0.193230 7 H 0.193221 8 H 0.193231 9 C -0.511001 10 H 0.193212 11 H 0.193220 12 H 0.193211 13 C -0.511016 14 H 0.193213 15 H 0.193214 16 H 0.193221 17 P 0.725432 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068613 5 C 0.068679 9 C 0.068642 13 C 0.068633 17 P 0.725432 Electronic spatial extent (au): = 603.1067 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= -31.2640 YY= -31.2638 ZZ= -31.2640 XY= 0.0001 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0001 ZZ= -0.0001 XY= 0.0001 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7850 YYY= 0.7350 ZZZ= 0.2402 XYY= 0.9643 XXY= 0.6267 XXZ= 0.8450 XZZ= 0.8202 YZZ= -1.3605 YYZ= -1.0856 XYZ= -0.6611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.9626 YYYY= -238.8962 ZZZZ= -239.0866 XXXY= -3.2225 XXXZ= -3.6942 YYYX= 6.0993 YYYZ= 0.1266 ZZZX= 5.3788 ZZZY= 1.8267 XXYY= -80.9425 XXZZ= -80.7450 YYZZ= -75.8078 XXYZ= -1.9542 YYXZ= -1.6868 ZZXY= -2.8759 N-N= 2.626808339119D+02 E-N=-1.693578814168D+03 KE= 4.978542796022D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342843 106.043707 2 O -10.376119 15.881694 3 O -10.376115 15.881676 4 O -10.376113 15.881657 5 O -10.376109 15.882346 6 O -6.808261 15.682454 7 O -4.969804 14.704870 8 O -4.969803 14.704869 9 O -4.969803 14.704868 10 O -0.992753 1.499407 11 O -0.890861 1.374181 12 O -0.890856 1.374173 13 O -0.890853 1.374182 14 O -0.733002 1.627669 15 O -0.633756 1.029720 16 O -0.633752 1.029750 17 O -0.633750 1.029737 18 O -0.602267 0.965638 19 O -0.602265 0.965652 20 O -0.578765 1.048142 21 O -0.578763 1.048145 22 O -0.578762 1.048140 23 O -0.539288 1.381479 24 O -0.539283 1.381489 25 O -0.539281 1.381497 26 V -0.110049 1.504096 27 V -0.110034 1.504162 28 V -0.110029 1.504216 29 V -0.101535 0.893000 30 V -0.050981 2.726510 31 V -0.041292 0.829316 32 V -0.041276 0.829350 33 V -0.038246 0.862943 34 V -0.038238 0.862963 35 V -0.038233 0.863003 36 V 0.006377 1.143563 37 V 0.006379 1.143585 38 V 0.006381 1.143619 39 V 0.025569 1.012210 40 V 0.025571 1.012212 41 V 0.025573 1.012222 42 V 0.197206 1.952181 43 V 0.197227 1.952040 44 V 0.197237 1.951980 45 V 0.247595 1.735082 46 V 0.247611 1.735054 47 V 0.296739 1.650490 48 V 0.435779 1.925044 49 V 0.435787 1.925081 50 V 0.435801 1.925105 51 V 0.467369 1.878497 52 V 0.467380 1.878494 53 V 0.467389 1.878499 54 V 0.474043 1.859472 55 V 0.569656 1.890958 56 V 0.569665 1.890944 57 V 0.576893 1.779493 58 V 0.576898 1.779488 59 V 0.576911 1.779483 60 V 0.685465 2.264885 61 V 0.685471 2.264957 62 V 0.685475 2.264955 63 V 0.697367 2.477521 64 V 0.697371 2.477507 65 V 0.697374 2.477514 66 V 0.711066 2.552094 67 V 0.716202 2.657972 68 V 0.716212 2.657917 69 V 0.716218 2.657891 70 V 0.741093 2.422212 71 V 0.741101 2.422213 72 V 0.816149 2.752745 73 V 0.816157 2.752750 74 V 0.816163 2.752775 75 V 1.095691 2.254677 76 V 1.095698 2.254681 77 V 1.095728 2.254707 78 V 1.228250 2.454553 79 V 1.228252 2.454555 80 V 1.228253 2.454553 81 V 1.238406 2.314766 82 V 1.307240 2.554040 83 V 1.307244 2.554046 84 V 1.505759 2.729324 85 V 1.505775 2.729338 86 V 1.505798 2.729350 87 V 1.751112 3.728104 88 V 1.852312 2.841547 89 V 1.852315 2.841550 90 V 1.852316 2.841548 91 V 1.853294 2.835618 92 V 1.874333 3.113408 93 V 1.874334 3.113402 94 V 1.880066 3.197184 95 V 1.880071 3.197189 96 V 1.880072 3.197185 97 V 1.932725 3.277247 98 V 1.932727 3.277248 99 V 1.932729 3.277246 100 V 1.965382 3.591661 101 V 1.965388 3.591667 102 V 1.965396 3.591696 103 V 2.146814 3.208604 104 V 2.146817 3.208605 105 V 2.146822 3.208612 106 V 2.191084 3.327956 107 V 2.191086 3.327951 108 V 2.191090 3.327960 109 V 2.194092 3.379248 110 V 2.194095 3.379252 111 V 2.419659 3.507180 112 V 2.475089 3.540469 113 V 2.475094 3.540469 114 V 2.475099 3.540479 115 V 2.611360 3.783954 116 V 2.611364 3.783957 117 V 2.653667 3.780605 118 V 2.653670 3.780606 119 V 2.653673 3.780609 120 V 2.673879 3.825389 121 V 2.673882 3.825392 122 V 2.673888 3.825396 123 V 2.958285 5.191250 124 V 3.006549 4.925795 125 V 3.006555 4.925802 126 V 3.006556 4.925800 127 V 3.224596 5.073286 128 V 3.224597 5.073291 129 V 3.224600 5.073290 130 V 3.243344 5.076161 131 V 3.243346 5.076161 132 V 3.251583 5.055275 133 V 3.251583 5.055279 134 V 3.251586 5.055282 135 V 3.349721 10.516709 136 V 4.262497 9.986736 137 V 4.273428 10.005159 138 V 4.273431 10.005156 139 V 4.273446 10.005162 Total kinetic energy from orbitals= 4.978542796022D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.21966 -0.34276 6 C 1 px Ryd( 3p) 0.00250 0.46663 7 C 1 py Val( 2p) 1.31423 -0.30377 8 C 1 py Ryd( 3p) 0.00093 0.50206 9 C 1 pz Val( 2p) 1.31213 -0.30464 10 C 1 pz Ryd( 3p) 0.00096 0.50127 11 C 1 dxy Ryd( 3d) 0.00030 1.96112 12 C 1 dxz Ryd( 3d) 0.00036 1.95736 13 C 1 dyz Ryd( 3d) 0.00074 2.28980 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.00598 15 C 1 dz2 Ryd( 3d) 0.00063 2.01316 16 H 2 S Val( 1S) 0.70113 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00010 2.11855 19 H 2 py Ryd( 2p) 0.00018 2.44838 20 H 2 pz Ryd( 2p) 0.00021 2.52894 21 H 3 S Val( 1S) 0.70114 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00017 2.28057 24 H 3 py Ryd( 2p) 0.00009 2.23358 25 H 3 pz Ryd( 2p) 0.00022 2.58172 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00016 2.25978 29 H 4 py Ryd( 2p) 0.00024 2.63975 30 H 4 pz Ryd( 2p) 0.00008 2.19632 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10825 35 C 5 px Val( 2p) 1.29709 -0.31084 36 C 5 px Ryd( 3p) 0.00121 0.49563 37 C 5 py Val( 2p) 1.23995 -0.33440 38 C 5 py Ryd( 3p) 0.00216 0.47423 39 C 5 pz Val( 2p) 1.30899 -0.30594 40 C 5 pz Ryd( 3p) 0.00101 0.50008 41 C 5 dxy Ryd( 3d) 0.00067 1.89429 42 C 5 dxz Ryd( 3d) 0.00051 2.03427 43 C 5 dyz Ryd( 3d) 0.00066 2.19448 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.08627 45 C 5 dz2 Ryd( 3d) 0.00058 2.01812 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00033 2.78283 49 H 6 py Ryd( 2p) 0.00009 2.13796 50 H 6 pz Ryd( 2p) 0.00007 2.17508 51 H 7 S Val( 1S) 0.70113 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00011 2.28238 54 H 7 py Ryd( 2p) 0.00013 2.22139 55 H 7 pz Ryd( 2p) 0.00024 2.59208 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00006 2.13636 59 H 8 py Ryd( 2p) 0.00023 2.44173 60 H 8 pz Ryd( 2p) 0.00020 2.51777 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00832 64 C 9 S Ryd( 4S) 0.00001 4.10825 65 C 9 px Val( 2p) 1.29402 -0.31210 66 C 9 px Ryd( 3p) 0.00126 0.49449 67 C 9 py Val( 2p) 1.30333 -0.30826 68 C 9 py Ryd( 3p) 0.00111 0.49799 69 C 9 pz Val( 2p) 1.24867 -0.33080 70 C 9 pz Ryd( 3p) 0.00202 0.47749 71 C 9 dxy Ryd( 3d) 0.00052 2.00968 72 C 9 dxz Ryd( 3d) 0.00071 1.90600 73 C 9 dyz Ryd( 3d) 0.00076 2.17962 74 C 9 dx2y2 Ryd( 3d) 0.00056 2.17651 75 C 9 dz2 Ryd( 3d) 0.00046 1.95562 76 H 10 S Val( 1S) 0.70114 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00010 2.26166 79 H 10 py Ryd( 2p) 0.00027 2.64958 80 H 10 pz Ryd( 2p) 0.00011 2.18463 81 H 11 S Val( 1S) 0.70114 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00033 2.78285 84 H 11 py Ryd( 2p) 0.00007 2.15999 85 H 11 pz Ryd( 2p) 0.00009 2.15302 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00006 2.13553 89 H 12 py Ryd( 2p) 0.00017 2.43577 90 H 12 pz Ryd( 2p) 0.00026 2.52456 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10824 95 C 13 px Val( 2p) 1.31725 -0.30252 96 C 13 px Ryd( 3p) 0.00088 0.50319 97 C 13 py Val( 2p) 1.27051 -0.32180 98 C 13 py Ryd( 3p) 0.00165 0.48567 99 C 13 pz Val( 2p) 1.25826 -0.32685 100 C 13 pz Ryd( 3p) 0.00186 0.48110 101 C 13 dxy Ryd( 3d) 0.00040 2.01973 102 C 13 dxz Ryd( 3d) 0.00036 2.01942 103 C 13 dyz Ryd( 3d) 0.00120 2.06235 104 C 13 dx2y2 Ryd( 3d) 0.00068 2.14042 105 C 13 dz2 Ryd( 3d) 0.00037 1.98552 106 H 14 S Val( 1S) 0.70114 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00030 2.77782 109 H 14 py Ryd( 2p) 0.00008 2.15303 110 H 14 pz Ryd( 2p) 0.00010 2.16502 111 H 15 S Val( 1S) 0.70114 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00010 2.27253 114 H 15 py Ryd( 2p) 0.00029 2.64824 115 H 15 pz Ryd( 2p) 0.00009 2.17510 116 H 16 S Val( 1S) 0.70114 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00011 2.29257 119 H 16 py Ryd( 2p) 0.00010 2.21400 120 H 16 pz Ryd( 2p) 0.00028 2.58930 121 P 17 S Cor( 1S) 2.00000 -76.49161 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03685 -0.56882 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25256 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75042 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75041 -0.24741 131 P 17 py Ryd( 4p) 0.00056 0.22894 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75041 -0.24741 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00754 0.75275 136 P 17 dxz Ryd( 3d) 0.00766 0.75649 137 P 17 dyz Ryd( 3d) 0.01052 0.85126 138 P 17 dx2y2 Ryd( 3d) 0.00940 0.81414 139 P 17 dz2 Ryd( 3d) 0.00785 0.76299 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06024 1.99942 5.05200 0.00883 7.06024 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06025 1.99942 5.05201 0.00882 7.06025 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 0.70113 0.00104 0.70218 C 9 -1.06024 1.99942 5.05199 0.00882 7.06024 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06024 1.99942 5.05200 0.00883 7.06024 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66711 9.99814 3.28808 0.04667 13.33289 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 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 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.0451 -0.0216 0.5753 0.0024 0.6460 0.0033 0.0028 0.0031 0.0183 -0.0065 0.0061 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0043 -0.0143 -0.0162 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4078 -0.0206 0.3162 0.0031 -0.6957 0.0070 -0.0044 0.0094 -0.0114 0.0007 0.0139 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0130 -0.0081 0.0158 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3803 -0.0207 -0.7385 0.0060 0.2455 0.0044 0.0089 -0.0032 -0.0086 -0.0134 -0.0094 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0123 0.0170 -0.0066 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8280 -0.0152 -0.1520 0.0028 -0.1945 0.0036 -0.0085 -0.0109 0.0020 0.0223 -0.0123 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.8252 0.0012 0.0000 0.1515 -0.0002 0.0000 0.1939 -0.0003 -0.0270 -0.0345 0.0063 0.0709 -0.0391 5. (1.98385) 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 0.8302 0.0077 -0.1513 0.0197 -0.1953 -0.0059 -0.0109 -0.0065 0.0017 0.0126 -0.0103 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0213 0.0007 0.0056 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 -0.4061 0.0110 0.3170 0.0184 -0.6963 -0.0045 -0.0035 0.0166 -0.0070 0.0046 0.0086 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0082 -0.0104 0.0176 7. (1.98385) 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 -0.0433 0.0100 0.5761 0.0178 0.6454 -0.0082 -0.0017 -0.0047 0.0158 -0.0056 0.0112 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0004 -0.0166 -0.0144 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3784 0.0069 -0.7372 0.0135 0.2447 -0.0045 0.0188 -0.0062 -0.0122 -0.0135 -0.0110 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.3771 -0.0006 0.0000 0.7347 -0.0010 0.0000 -0.2438 0.0003 0.0598 -0.0198 -0.0386 -0.0429 -0.0351 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3786 0.0117 -0.7391 -0.0063 0.2462 0.0175 0.0164 -0.0018 -0.0051 -0.0068 -0.0093 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0075 0.0189 -0.0086 10. (1.98385) 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 0.8303 0.0084 -0.1528 -0.0078 -0.1940 0.0187 -0.0043 -0.0123 0.0008 0.0154 -0.0050 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0214 0.0049 0.0019 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.0432 0.0108 0.5746 -0.0098 0.6467 0.0164 -0.0046 -0.0023 0.0170 -0.0104 0.0026 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0005 -0.0125 -0.0181 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4058 0.0074 0.3153 -0.0058 -0.6945 0.0127 -0.0086 0.0190 -0.0148 0.0022 0.0136 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4044 -0.0006 0.0000 -0.3143 0.0005 0.0000 0.6922 -0.0010 -0.0274 0.0604 -0.0469 0.0070 0.0433 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8297 -0.0011 -0.1531 -0.0146 -0.1959 -0.0164 -0.0021 -0.0034 0.0016 0.0177 -0.0099 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0200 0.0059 0.0072 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3790 0.0022 -0.7395 -0.0130 0.2443 -0.0175 0.0132 -0.0078 -0.0112 -0.0074 -0.0038 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0089 0.0199 -0.0033 15. (1.98385) 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 -0.4067 0.0023 0.3151 -0.0159 -0.6969 -0.0150 -0.0097 0.0129 -0.0118 -0.0008 0.0054 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0095 -0.0053 0.0191 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.0438 0.0008 0.5739 -0.0105 0.6444 -0.0118 -0.0017 -0.0019 0.0249 -0.0110 0.0097 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.0436 -0.0001 0.0000 -0.5719 0.0008 0.0000 -0.6422 0.0009 -0.0054 -0.0060 0.0792 -0.0351 0.0309 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 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 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0176 -0.5752 0.0032 0.1063 0.0041 0.1351 -0.0484 -0.0623 0.0113 0.1280 -0.0706 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0013 -0.1730 -0.0070 -0.9418 0.0000 0.0016 -0.2395 0.0448 0.1275 -0.0380 0.0771 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.2123 -0.0003 -0.0374 0.0069 0.9330 -0.0541 0.2310 -0.1356 0.0839 -0.0363 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 -0.0272 0.7206 0.0050 -0.1323 0.0064 -0.1693 -0.1305 -0.1670 0.0307 0.3435 -0.1895 30. (0.00003) RY*( 5) C 1 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 6.25%)d15.01( 93.75%) 33. (0.00000) RY*( 8) C 1 s( 0.03%)p61.86( 2.11%)d99.99( 97.86%) 34. (0.00000) RY*( 9) C 1 s( 82.63%)p 0.02( 1.27%)d 0.19( 16.09%) 35. (0.00000) RY*(10) C 1 s( 4.53%)p 0.15( 0.67%)d20.92( 94.80%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2177 -0.0014 -0.0079 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1930 -0.0190 -0.0993 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1949 -0.0908 -0.0352 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0081 0.2641 0.0157 0.5125 -0.0052 -0.1673 0.1075 -0.0357 -0.0704 -0.0773 -0.0629 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0000 -0.0063 -0.8479 0.0033 0.4442 0.0002 0.0254 0.0878 -0.1235 0.0225 0.2287 -0.0854 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0024 0.0002 -0.0011 -0.1466 -0.0016 -0.2275 -0.0068 -0.9185 0.0648 0.0091 0.2563 -0.0767 -0.0849 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0125 -0.3293 0.0243 -0.6416 -0.0080 0.2130 0.2893 -0.0960 -0.1871 -0.2076 -0.1697 52. (0.00002) RY*( 5) C 5 s( 19.45%)p 0.34( 6.53%)d 3.81( 74.02%) 53. (0.00002) RY*( 6) C 5 s( 3.55%)p 2.11( 7.50%)d25.03( 88.94%) 54. (0.00002) RY*( 7) C 5 s( 5.37%)p 1.38( 7.39%)d16.26( 87.24%) 55. (0.00000) RY*( 8) C 5 s( 87.20%)p 0.02( 1.31%)d 0.13( 11.49%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0444 -0.2069 0.0519 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1286 -0.1750 0.0178 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1039 -0.1573 0.1092 67. (0.00005) RY*( 2) H 8 s( 1.11%)p88.85( 98.89%) 68. (0.00006) RY*( 3) H 8 s( 3.46%)p27.94( 96.54%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0087 0.2838 -0.0067 -0.2177 0.0148 0.4822 -0.0492 0.1087 -0.0850 0.0121 0.0782 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0016 0.0001 -0.0027 -0.3690 -0.0064 -0.8659 -0.0013 -0.1762 -0.0245 0.0789 0.2270 0.1198 0.1017 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0011 0.0001 -0.0056 -0.7600 0.0016 0.2136 0.0040 0.5420 -0.1185 0.0390 -0.0319 0.1729 -0.1912 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0134 -0.3531 -0.0104 0.2745 0.0229 -0.6045 -0.1327 0.2923 -0.2271 0.0339 0.2098 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 1.54%)p 1.48( 2.29%)d62.40( 96.17%) 76. (0.00001) RY*( 7) C 9 s( 7.29%)p 0.56( 4.09%)d12.16( 88.62%) 77. (0.00001) RY*( 8) C 9 s( 3.74%)p 1.90( 7.09%)d23.84( 89.17%) 78. (0.00001) RY*( 9) C 9 s( 0.06%)p74.86( 4.44%)d99.99( 95.51%) 79. (0.00001) RY*(10) C 9 s( 3.03%)p 2.01( 6.10%)d29.99( 90.87%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1340 0.0337 -0.1684 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 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 0.9760 -0.0517 0.0737 -0.1984 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1112 0.1232 -0.1412 89. (0.00005) RY*( 2) H 12 s( 1.27%)p77.80( 98.73%) 90. (0.00006) RY*( 3) H 12 s( 3.30%)p29.30( 96.70%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0009 0.0295 -0.0122 -0.3988 -0.0137 -0.4478 -0.0098 -0.0111 0.1429 -0.0631 0.0556 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0000 0.0071 0.9564 0.0002 0.0342 0.0002 0.0337 0.1638 0.1940 -0.0470 -0.1135 0.0586 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0053 -0.7150 0.0047 0.6370 -0.0796 0.0726 -0.0274 0.1378 0.2273 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 0.0014 -0.0381 -0.0189 0.4995 -0.0212 0.5608 -0.0260 -0.0292 0.3835 -0.1698 0.1494 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.66%) 97. (0.00001) RY*( 6) C 13 s( 0.03%)p99.99( 3.53%)d99.99( 96.44%) 98. (0.00001) RY*( 7) C 13 s( 0.05%)p80.67( 4.36%)d99.99( 95.58%) 99. (0.00001) RY*( 8) C 13 s( 0.01%)p 1.00( 6.09%)d15.42( 93.90%) 100. (0.00000) RY*( 9) C 13 s( 0.09%)p31.41( 2.71%)d99.99( 97.20%) 101. (0.00000) RY*(10) C 13 s( 87.03%)p 0.02( 1.32%)d 0.13( 11.65%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0448 0.1426 0.1585 103. (0.00006) RY*( 2) H 14 s( 1.86%)p52.64( 98.14%) 104. (0.00006) RY*( 3) H 14 s( 2.71%)p35.96( 97.29%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0375 0.1027 0.1885 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0394 0.1745 0.1244 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.39( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0604 -0.0692 0.0000 0.0835 0.0960 0.0000 -0.0248 -0.0284 -0.2774 0.5939 0.0793 -0.2562 0.6873 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0532 0.0611 0.0000 0.0593 0.0681 0.0000 0.0699 0.0804 -0.2075 -0.2960 0.9137 0.0414 0.0821 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0689 0.0792 0.0000 0.0274 0.0316 0.0000 -0.0757 -0.0870 -0.5615 0.1028 -0.1298 0.7945 -0.0042 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 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6541 0.5279 0.3050 0.4434 -0.0621 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3540 0.5083 0.1614 -0.2934 -0.7101 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 -0.0002 -0.0001 -0.0002 0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9926 -0.0404 0.0501 -0.0832 0.0590 0.0126 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0384 0.0516 -0.0403 -0.0839 0.0432 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0001 0.0590 -0.0404 -0.0663 -0.0033 -0.0721 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 0.0451 0.0216 -0.5753 -0.0024 -0.6460 -0.0033 -0.0028 -0.0031 -0.0183 0.0065 -0.0061 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0043 0.0143 0.0162 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 0.4078 0.0206 -0.3162 -0.0031 0.6957 -0.0070 0.0044 -0.0094 0.0114 -0.0007 -0.0139 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0130 0.0081 -0.0158 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 0.3803 0.0207 0.7385 -0.0060 -0.2455 -0.0044 -0.0089 0.0032 0.0086 0.0134 0.0094 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0123 -0.0170 0.0066 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.8280 0.0152 0.1520 -0.0028 0.1945 -0.0036 0.0085 0.0109 -0.0020 -0.0223 0.0123 ( 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 0.8252 -0.0012 0.0000 -0.1515 0.0002 0.0000 -0.1939 0.0003 0.0270 0.0345 -0.0063 -0.0709 0.0391 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 -0.8302 -0.0077 0.1513 -0.0197 0.1953 0.0059 0.0109 0.0065 -0.0017 -0.0126 0.0103 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0213 -0.0007 -0.0056 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 0.4061 -0.0110 -0.3170 -0.0184 0.6963 0.0045 0.0035 -0.0166 0.0070 -0.0046 -0.0086 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0082 0.0104 -0.0176 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 0.0433 -0.0100 -0.5761 -0.0178 -0.6454 0.0082 0.0017 0.0047 -0.0158 0.0056 -0.0112 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0004 0.0166 0.0144 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.3784 -0.0069 0.7372 -0.0135 -0.2447 0.0045 -0.0188 0.0062 0.0122 0.0135 0.0110 ( 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 -0.3771 0.0006 0.0000 -0.7347 0.0010 0.0000 0.2438 -0.0003 -0.0598 0.0198 0.0386 0.0429 0.0351 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 0.3786 -0.0117 0.7391 0.0063 -0.2462 -0.0175 -0.0164 0.0018 0.0051 0.0068 0.0093 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0075 -0.0189 0.0086 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 -0.8303 -0.0084 0.1528 0.0078 0.1940 -0.0187 0.0043 0.0123 -0.0008 -0.0154 0.0050 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0214 -0.0049 -0.0019 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 0.0432 -0.0108 -0.5746 0.0098 -0.6467 -0.0164 0.0046 0.0023 -0.0170 0.0104 -0.0026 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0005 0.0125 0.0181 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4058 -0.0074 -0.3153 0.0058 0.6945 -0.0127 0.0086 -0.0190 0.0148 -0.0022 -0.0136 ( 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 -0.4044 0.0006 0.0000 0.3143 -0.0005 0.0000 -0.6922 0.0010 0.0274 -0.0604 0.0469 -0.0070 -0.0433 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 -0.8297 0.0011 0.1531 0.0146 0.1959 0.0164 0.0021 0.0034 -0.0016 -0.0177 0.0099 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0200 -0.0059 -0.0072 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 0.3790 -0.0022 0.7395 0.0130 -0.2443 0.0175 -0.0132 0.0078 0.0112 0.0074 0.0038 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0089 -0.0199 0.0033 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 0.4067 -0.0023 -0.3151 0.0159 0.6969 0.0150 0.0097 -0.0129 0.0118 0.0008 -0.0054 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0095 0.0053 -0.0191 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.0438 -0.0008 -0.5739 0.0105 -0.6444 0.0118 0.0017 0.0019 -0.0249 0.0110 -0.0097 ( 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 -0.0436 0.0001 0.0000 0.5719 -0.0008 0.0000 0.6422 -0.0009 0.0054 0.0060 -0.0792 0.0351 -0.0309 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 41.8 95.0 41.8 96.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 143.1 142.5 142.2 143.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 73.5 242.4 73.3 241.3 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 103.1 350.1 103.3 351.1 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 143.5 141.4 143.5 139.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 42.2 94.0 43.0 93.2 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 73.2 243.1 72.4 243.8 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 102.6 349.5 101.6 349.2 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 41.4 94.0 40.5 93.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 103.3 349.3 104.1 348.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 74.0 243.0 74.9 243.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 143.9 142.6 144.8 143.5 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.11 10.49 0.096 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.88 10.49 0.086 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /120. RY*( 7) P 17 0.78 10.49 0.081 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.67 10.49 0.075 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.53 10.49 0.067 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 139(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 131(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78614 139(g),131(g),135(g),128(v) 136(v),133(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69148 135(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69147 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78615 135(g),127(g),139(g),132(v) 126(v),137(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78613 131(g),127(g),139(g),129(v) 138(v),125(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 127(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78613 127(g),135(g),131(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25525 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25525 122(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 120(v),102(v),106(v),110(v) 122(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46628 127(g),139(g),131(g),135(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96565 27. RY*( 2) C 1 0.00094 0.65361 28. RY*( 3) C 1 0.00094 0.65360 29. RY*( 4) C 1 0.00016 0.83842 30. RY*( 5) C 1 0.00003 2.13142 31. RY*( 6) C 1 0.00001 1.87793 32. RY*( 7) C 1 0.00001 1.81366 33. RY*( 8) C 1 0.00000 2.12236 34. RY*( 9) C 1 0.00000 3.60470 35. RY*( 10) C 1 0.00000 2.14231 36. RY*( 1) H 2 0.00059 0.56857 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81565 40. RY*( 1) H 3 0.00059 0.56860 41. RY*( 2) H 3 0.00007 2.06278 42. RY*( 3) H 3 0.00005 2.14040 43. RY*( 4) H 3 0.00000 2.81564 44. RY*( 1) H 4 0.00059 0.56857 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14040 47. RY*( 4) H 4 0.00000 2.81565 48. RY*( 1) C 5 0.00114 0.96567 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83843 52. RY*( 5) C 5 0.00002 2.05164 53. RY*( 6) C 5 0.00002 1.90955 54. RY*( 7) C 5 0.00002 1.92580 55. RY*( 8) C 5 0.00000 3.69025 56. RY*( 9) C 5 0.00000 2.05746 57. RY*( 10) C 5 0.00000 2.05747 58. RY*( 1) H 6 0.00059 0.56856 59. RY*( 2) H 6 0.00007 2.06280 60. RY*( 3) H 6 0.00005 2.14040 61. RY*( 4) H 6 0.00000 2.81565 62. RY*( 1) H 7 0.00059 0.56856 63. RY*( 2) H 7 0.00007 2.06277 64. RY*( 3) H 7 0.00005 2.14040 65. RY*( 4) H 7 0.00000 2.81567 66. RY*( 1) H 8 0.00059 0.56857 67. RY*( 2) H 8 0.00005 2.12150 68. RY*( 3) H 8 0.00006 2.08170 69. RY*( 4) H 8 0.00000 2.81565 70. RY*( 1) C 9 0.00114 0.96568 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83840 74. RY*( 5) C 9 0.00001 4.05541 75. RY*( 6) C 9 0.00001 1.94908 76. RY*( 7) C 9 0.00001 1.78338 77. RY*( 8) C 9 0.00001 2.00118 78. RY*( 9) C 9 0.00001 2.08000 79. RY*( 10) C 9 0.00001 1.82326 80. RY*( 1) H 10 0.00059 0.56854 81. RY*( 2) H 10 0.00007 2.06281 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81567 84. RY*( 1) H 11 0.00059 0.56858 85. RY*( 2) H 11 0.00007 2.06279 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81565 88. RY*( 1) H 12 0.00059 0.56858 89. RY*( 2) H 12 0.00005 2.11884 90. RY*( 3) H 12 0.00006 2.08434 91. RY*( 4) H 12 0.00000 2.81565 92. RY*( 1) C 13 0.00114 0.96565 93. RY*( 2) C 13 0.00094 0.65355 94. RY*( 3) C 13 0.00094 0.65361 95. RY*( 4) C 13 0.00016 0.83844 96. RY*( 5) C 13 0.00003 2.13134 97. RY*( 6) C 13 0.00001 1.95766 98. RY*( 7) C 13 0.00001 1.95329 99. RY*( 8) C 13 0.00001 1.86681 100. RY*( 9) C 13 0.00000 2.09619 101. RY*( 10) C 13 0.00000 3.68715 102. RY*( 1) H 14 0.00059 0.56859 103. RY*( 2) H 14 0.00006 2.10873 104. RY*( 3) H 14 0.00006 2.09445 105. RY*( 4) H 14 0.00000 2.81565 106. RY*( 1) H 15 0.00059 0.56860 107. RY*( 2) H 15 0.00007 2.06278 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81565 110. RY*( 1) H 16 0.00059 0.56857 111. RY*( 2) H 16 0.00007 2.06279 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81565 114. RY*( 1) P 17 0.00546 0.85501 115. RY*( 2) P 17 0.00546 0.85501 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22990 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22994 123. RY*( 10) P 17 0.00000 3.25256 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03229 128. BD*( 1) C 5 - H 6 0.00439 0.27761 129. BD*( 1) C 5 - H 7 0.00439 0.27760 130. BD*( 1) C 5 - H 8 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04344 0.03230 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27761 134. BD*( 1) C 9 - H 12 0.00439 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03229 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27761 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04344 0.03230 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-114|SP|RB3LYP|6-31G(d,p)|C4H12P1(1+)|NL411| 03-Mar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ti tle Card Required||1,1|C,0,-1.74063538,0.31972934,0.40894827|H,0,-1.80 469942,1.04547563,1.22410132|H,0,-2.26150327,0.71925745,-0.46532915|H, 0,-2.22701601,-0.60877454,0.71976163|C,0,0.79563753,1.54971558,-0.5143 7096|H,0,1.84439128,1.36569386,-0.76243665|H,0,0.28767669,1.95550639,- 1.39334469|H,0,0.74451714,2.28172023,0.29608428|C,0,0.85308872,-0.6629 8208,1.46010392|H,0,0.37987544,-1.59646179,1.77627648|H,0,1.90211977,- 0.85830316,1.22203927|H,0,0.80232967,0.05776588,2.28061449|C,0,0.09191 223,-1.20648587,-1.35467616|H,0,1.13708348,-1.40445215,-1.60709279|H,0 ,-0.38503911,-2.14277633,-1.05274414|H,0,-0.4197354,-0.81481752,-2.237 9071|P,0,-0.00000126,0.00002028,-0.00000356||Version=EM64W-G09RevD.01| State=1-A|HF=-500.8270171|RMSD=4.108e-009|Dipole=-0.0000402,0.0000423, -0.0000281|Quadrupole=-0.000047,0.000105,-0.000058,0.0000916,-0.000216 3,-0.0001544|PG=C01 [X(C4H12P1)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 20:14:36 2014.