Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7644. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_pch34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [P(CH3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.49436 -0.38294 -0.95946 H 1.58915 0.31449 -1.79612 H 2.37863 -0.29682 -0.32224 H 1.43524 -1.40223 -1.35056 C -1.46082 -0.14664 -1.06994 H -1.53529 -1.16468 -1.46169 H -2.36506 0.08242 -0.49961 H -1.38138 0.55208 -1.90712 C -0.14502 -1.16557 1.38585 H 0.73164 -1.08477 2.03417 H -1.04162 -0.94067 1.96973 H -0.21437 -2.18874 1.00673 C 0.1115 1.69516 0.64358 H 0.98863 1.79185 1.28909 H 0.19925 2.40335 -0.18477 H -0.7847 1.93385 1.22261 P -0.00001 -0.00001 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494357 -0.382944 -0.959455 2 1 0 1.589153 0.314491 -1.796115 3 1 0 2.378631 -0.296821 -0.322244 4 1 0 1.435238 -1.402226 -1.350555 5 6 0 -1.460821 -0.146640 -1.069941 6 1 0 -1.535293 -1.164678 -1.461689 7 1 0 -2.365058 0.082416 -0.499606 8 1 0 -1.381379 0.552084 -1.907116 9 6 0 -0.145024 -1.165570 1.385847 10 1 0 0.731642 -1.084770 2.034174 11 1 0 -1.041616 -0.940667 1.969733 12 1 0 -0.214374 -2.188736 1.006734 13 6 0 0.111498 1.695161 0.643582 14 1 0 0.988632 1.791851 1.289086 15 1 0 0.199250 2.403345 -0.184772 16 1 0 -0.784701 1.933853 1.222611 17 15 0 -0.000012 -0.000012 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093344 0.000000 3 H 1.093341 1.780245 0.000000 4 H 1.093339 1.780261 1.780262 0.000000 5 C 2.966669 3.168961 3.914460 3.168974 0.000000 6 H 3.168931 3.473031 4.167771 2.982086 1.093350 7 H 3.914474 4.167803 4.762128 4.167796 1.093340 8 H 3.168942 2.982085 4.167749 3.473099 1.093338 9 C 2.966566 3.914439 3.168775 3.168774 2.966553 10 H 3.167982 4.167058 2.980963 3.471630 3.914398 11 H 3.914378 4.762140 4.167228 4.167992 3.169516 12 H 3.169629 4.168311 3.474075 2.982722 3.168022 13 C 2.966572 3.168886 3.168707 3.914419 2.966577 14 H 3.168821 3.472993 2.981783 4.167648 3.914406 15 H 3.168729 2.981873 3.472679 4.167624 3.168877 16 H 3.914469 4.167760 4.167632 4.762220 3.168814 17 P 1.816666 2.418736 2.418649 2.418691 1.816638 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780271 1.780252 0.000000 9 C 3.168803 3.168746 3.914398 0.000000 10 H 4.167306 4.167963 4.762134 1.093343 0.000000 11 H 3.473983 2.982588 4.168177 1.093335 1.780270 12 H 2.981046 3.471690 4.167075 1.093346 1.780258 13 C 3.914430 3.168778 3.168812 2.966571 3.169596 14 H 4.762145 4.167592 4.167695 3.168734 2.982641 15 H 4.167727 3.472968 2.981950 3.914399 4.168226 16 H 4.167703 2.981841 3.472823 3.168952 3.474193 17 P 2.418674 2.418639 2.418670 1.816647 2.418677 11 12 13 14 15 11 H 0.000000 12 H 1.780273 0.000000 13 C 3.167955 3.914426 0.000000 14 H 3.471576 4.167975 1.093338 0.000000 15 H 4.167020 4.762140 1.093341 1.780255 0.000000 16 H 2.981118 4.167447 1.093353 1.780251 1.780255 17 P 2.418622 2.418685 1.816668 2.418679 2.418669 16 17 16 H 0.000000 17 P 2.418764 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 -1.492865 0.390799 -0.958610 2 1 0 -1.589776 -0.303771 -1.797408 3 1 0 -2.377564 0.305661 -0.321855 4 1 0 -1.430289 1.411065 -1.346594 5 6 0 1.461541 0.145064 -1.069173 6 1 0 1.539466 1.164037 -1.457806 7 1 0 2.364886 -0.088714 -0.499341 8 1 0 1.379980 -0.550844 -1.908487 9 6 0 0.148561 1.160863 1.389418 10 1 0 -0.728514 1.080990 2.037306 11 1 0 1.044272 0.931223 1.972812 12 1 0 0.221378 2.184943 1.013435 13 6 0 -0.117246 -1.696733 0.638397 14 1 0 -0.994841 -1.792486 1.283414 15 1 0 -0.207150 -2.402100 -0.192127 16 1 0 0.778028 -1.940146 1.216892 17 15 0 0.000012 0.000012 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081106 3.3080118 3.3079430 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 262.6445949419 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827006065 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10538295D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.57D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 2.70D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.00D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 3.95D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.01D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.48D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11009 -0.10151 -0.05117 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03822 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19718 0.19720 0.24758 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43580 0.43581 0.43581 Alpha virt. eigenvalues -- 0.46744 0.46745 0.46746 0.47402 0.56971 Alpha virt. eigenvalues -- 0.56972 0.57682 0.57684 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69737 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71607 0.71608 0.74103 Alpha virt. eigenvalues -- 0.74104 0.81600 0.81600 0.81602 1.09554 Alpha virt. eigenvalues -- 1.09558 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23850 1.30713 1.30714 1.50562 1.50565 Alpha virt. eigenvalues -- 1.50567 1.75089 1.85234 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87432 1.87433 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88010 1.93270 1.93270 1.93271 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14670 2.14670 2.14670 Alpha virt. eigenvalues -- 2.19084 2.19084 2.19085 2.19385 2.19386 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47516 2.47518 2.61126 Alpha virt. eigenvalues -- 2.61126 2.65356 2.65357 2.65357 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95807 3.00635 3.00635 Alpha virt. eigenvalues -- 3.00636 3.22453 3.22454 3.22454 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25156 3.25156 3.25157 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27332 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 1 1 C 1S 0.00000 -0.08140 -0.00401 -0.48305 0.86368 2 2S 0.00007 -0.00404 -0.00020 -0.02423 0.04379 3 2PX 0.00007 -0.00003 -0.00003 -0.00019 0.00029 4 2PY -0.00002 -0.00003 -0.00003 0.00006 -0.00007 5 2PZ 0.00005 -0.00005 0.00003 -0.00011 0.00019 6 3S 0.00069 0.00082 0.00005 0.00669 -0.01511 7 3PX -0.00006 -0.00031 0.00010 -0.00018 -0.00205 8 3PY 0.00002 0.00021 0.00013 0.00000 0.00052 9 3PZ -0.00004 -0.00005 -0.00012 -0.00017 -0.00133 10 4XX -0.00011 0.00075 0.00000 0.00440 -0.00799 11 4YY 0.00001 0.00075 0.00005 0.00435 -0.00774 12 4ZZ -0.00003 0.00071 0.00006 0.00439 -0.00783 13 4XY 0.00004 -0.00003 -0.00002 0.00000 0.00009 14 4XZ -0.00010 -0.00003 0.00001 0.00005 -0.00020 15 4YZ 0.00003 -0.00001 -0.00002 0.00000 0.00005 16 2 H 1S -0.00007 0.00000 0.00000 0.00011 -0.00005 17 2S -0.00033 0.00026 -0.00001 -0.00151 0.00130 18 3PX -0.00002 0.00005 -0.00002 -0.00004 0.00000 19 3PY -0.00001 0.00001 -0.00002 0.00007 -0.00015 20 3PZ -0.00003 0.00006 0.00002 0.00004 -0.00016 21 3 H 1S -0.00007 0.00004 -0.00003 0.00009 -0.00006 22 2S -0.00033 -0.00061 0.00052 -0.00122 0.00138 23 3PX -0.00004 -0.00004 0.00007 0.00006 -0.00015 24 3PY 0.00000 -0.00002 -0.00003 0.00002 -0.00002 25 3PZ 0.00001 -0.00003 0.00001 -0.00007 0.00015 26 4 H 1S -0.00007 0.00004 0.00003 0.00009 -0.00006 27 2S -0.00033 -0.00061 -0.00054 -0.00121 0.00138 28 3PX -0.00001 -0.00002 -0.00005 -0.00003 0.00004 29 3PY 0.00003 0.00000 0.00004 -0.00009 0.00020 30 3PZ -0.00002 -0.00005 -0.00002 0.00003 -0.00006 31 5 C 1S 0.00000 -0.19745 0.70865 0.58843 0.31383 32 2S 0.00007 -0.00989 0.03574 0.02980 0.01606 33 2PX -0.00007 0.00006 -0.00024 -0.00022 -0.00007 34 2PY -0.00001 -0.00003 -0.00005 0.00000 -0.00001 35 2PZ 0.00005 -0.00008 0.00019 0.00012 0.00008 36 3S 0.00069 0.00264 -0.01109 -0.01006 -0.00651 37 3PX 0.00006 0.00021 0.00065 0.00128 0.00144 38 3PY 0.00001 0.00016 0.00018 0.00002 0.00016 39 3PZ -0.00004 -0.00001 -0.00051 -0.00078 -0.00118 40 4XX -0.00011 0.00182 -0.00651 -0.00540 -0.00296 41 4YY 0.00002 0.00179 -0.00636 -0.00527 -0.00278 42 4ZZ -0.00005 0.00176 -0.00643 -0.00538 -0.00284 43 4XY -0.00002 0.00003 0.00001 -0.00004 -0.00002 44 4XZ 0.00011 0.00000 0.00012 0.00015 0.00012 45 4YZ 0.00001 -0.00002 -0.00001 0.00003 0.00001 46 6 H 1S -0.00007 0.00006 -0.00008 -0.00007 0.00002 47 2S -0.00033 -0.00089 0.00117 0.00137 0.00006 48 3PX 0.00002 0.00003 0.00001 -0.00005 0.00002 49 3PY 0.00003 -0.00003 0.00017 0.00011 0.00010 50 3PZ -0.00002 -0.00004 -0.00006 -0.00002 -0.00003 51 7 H 1S -0.00007 0.00006 -0.00010 -0.00002 0.00000 52 2S -0.00033 -0.00080 0.00170 0.00055 0.00047 53 3PX 0.00004 0.00001 0.00008 0.00016 0.00004 54 3PY 0.00000 -0.00002 -0.00006 -0.00003 -0.00002 55 3PZ 0.00000 -0.00005 0.00011 0.00008 0.00007 56 8 H 1S -0.00007 0.00001 -0.00010 -0.00005 0.00003 57 2S -0.00033 -0.00002 0.00170 0.00107 -0.00003 58 3PX 0.00001 -0.00003 -0.00005 -0.00005 0.00001 59 3PY -0.00002 0.00004 -0.00012 -0.00008 -0.00008 60 3PZ -0.00003 0.00008 -0.00008 -0.00011 -0.00008 61 9 C 1S 0.00000 0.95008 0.00496 0.20421 0.20382 62 2S 0.00007 0.04798 0.00025 0.01042 0.01051 63 2PX -0.00001 -0.00003 -0.00003 -0.00004 0.00001 64 2PY -0.00006 -0.00026 -0.00003 -0.00003 -0.00005 65 2PZ -0.00007 -0.00031 0.00003 -0.00007 -0.00004 66 3S 0.00069 -0.01531 -0.00009 -0.00406 -0.00479 67 3PX 0.00001 0.00011 0.00011 0.00024 0.00006 68 3PY 0.00005 0.00099 0.00014 0.00058 0.00115 69 3PZ 0.00005 0.00117 -0.00010 0.00085 0.00130 70 4XX 0.00002 -0.00852 -0.00004 -0.00181 -0.00180 71 4YY -0.00006 -0.00865 -0.00001 -0.00190 -0.00186 72 4ZZ -0.00010 -0.00872 -0.00009 -0.00188 -0.00192 73 4XY -0.00001 -0.00002 0.00002 0.00001 -0.00002 74 4XZ -0.00001 -0.00003 0.00002 0.00002 -0.00003 75 4YZ -0.00012 -0.00019 0.00000 -0.00009 -0.00011 76 10 H 1S -0.00007 -0.00011 -0.00003 -0.00001 0.00004 77 2S -0.00033 0.00188 0.00054 0.00043 -0.00021 78 3PX -0.00002 -0.00019 0.00002 -0.00005 -0.00005 79 3PY 0.00001 -0.00005 -0.00005 -0.00001 0.00000 80 3PZ 0.00003 0.00010 -0.00005 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1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21069 127 3PX 0.79619 128 3PY 0.79618 129 3PZ 0.79617 130 4S 0.14944 131 4PX 0.13204 132 4PY 0.13203 133 4PZ 0.13205 134 5XX 0.01818 135 5YY 0.02041 136 5ZZ 0.00514 137 5XY 0.02482 138 5XZ 0.05535 139 5YZ 0.05087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135844 0.377504 0.377504 0.377507 -0.032228 -0.001792 2 H 0.377504 0.484070 -0.016371 -0.016369 -0.001791 -0.000137 3 H 0.377504 -0.016371 0.484079 -0.016370 0.001666 0.000006 4 H 0.377507 -0.016369 -0.016370 0.484076 -0.001792 0.000784 5 C -0.032228 -0.001791 0.001666 -0.001792 5.135713 0.377505 6 H -0.001792 -0.000137 0.000006 0.000784 0.377505 0.484074 7 H 0.001666 0.000006 -0.000029 0.000006 0.377506 -0.016368 8 H -0.001791 0.000784 0.000006 -0.000137 0.377499 -0.016373 9 C -0.032253 0.001665 -0.001793 -0.001789 -0.032233 -0.001795 10 H -0.001796 0.000006 0.000786 -0.000138 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001787 -0.000137 12 H -0.001786 0.000005 -0.000137 0.000783 -0.001797 0.000786 13 C -0.032238 -0.001791 -0.001793 0.001666 -0.032232 0.001666 14 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 15 H -0.001791 0.000784 -0.000137 0.000006 -0.001792 0.000006 16 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 0.000006 17 P 0.345203 -0.021423 -0.021414 -0.021424 0.345235 -0.021422 7 8 9 10 11 12 1 C 0.001666 -0.001791 -0.032253 -0.001796 0.001666 -0.001786 2 H 0.000006 0.000784 0.001665 0.000006 -0.000029 0.000005 3 H -0.000029 0.000006 -0.001793 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001789 -0.000138 0.000006 0.000783 5 C 0.377506 0.377499 -0.032233 0.001666 -0.001787 -0.001797 6 H -0.016368 -0.016373 -0.001795 0.000006 -0.000137 0.000786 7 H 0.484074 -0.016372 -0.001792 0.000006 0.000782 -0.000138 8 H -0.016372 0.484101 0.001666 -0.000029 0.000005 0.000006 9 C -0.001792 0.001666 5.135822 0.377511 0.377490 0.377496 10 H 0.000006 -0.000029 0.377511 0.484046 -0.016366 -0.016368 11 H 0.000782 0.000005 0.377490 -0.016366 0.484066 -0.016367 12 H -0.000138 0.000006 0.377496 -0.016368 -0.016367 0.484058 13 C -0.001793 -0.001791 -0.032235 -0.001789 -0.001796 0.001666 14 H 0.000006 0.000006 -0.001791 0.000783 -0.000138 0.000006 15 H -0.000137 0.000784 0.001666 0.000005 0.000006 -0.000029 16 H 0.000784 -0.000137 -0.001792 -0.000137 0.000785 0.000006 17 P -0.021424 -0.021436 0.345270 -0.021418 -0.021426 -0.021421 13 14 15 16 17 1 C -0.032238 -0.001792 -0.001791 0.001666 0.345203 2 H -0.001791 -0.000137 0.000784 0.000006 -0.021423 3 H -0.001793 0.000784 -0.000137 0.000006 -0.021414 4 H 0.001666 0.000006 0.000006 -0.000029 -0.021424 5 C -0.032232 0.001666 -0.001792 -0.001793 0.345235 6 H 0.001666 -0.000029 0.000006 0.000006 -0.021422 7 H -0.001793 0.000006 -0.000137 0.000784 -0.021424 8 H -0.001791 0.000006 0.000784 -0.000137 -0.021436 9 C -0.032235 -0.001791 0.001666 -0.001792 0.345270 10 H -0.001789 0.000783 0.000005 -0.000137 -0.021418 11 H -0.001796 -0.000138 0.000006 0.000785 -0.021426 12 H 0.001666 0.000006 -0.000029 0.000006 -0.021421 13 C 5.135780 0.377501 0.377504 0.377498 0.345251 14 H 0.377501 0.484076 -0.016370 -0.016371 -0.021424 15 H 0.377504 -0.016370 0.484078 -0.016370 -0.021432 16 H 0.377498 -0.016371 -0.016370 0.484071 -0.021416 17 P 0.345251 -0.021424 -0.021432 -0.021416 13.150455 Mulliken charges: 1 1 C -0.511093 2 H 0.193219 3 H 0.193203 4 H 0.193210 5 C -0.511011 6 H 0.193214 7 H 0.193217 8 H 0.193211 9 C -0.511114 10 H 0.193224 11 H 0.193235 12 H 0.193232 13 C -0.511074 14 H 0.193219 15 H 0.193220 16 H 0.193218 17 P 0.725668 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068539 5 C 0.068631 9 C 0.068577 13 C 0.068585 17 P 0.725668 APT charges: 1 1 C -0.269414 2 H 0.068806 3 H 0.068788 4 H 0.068813 5 C -0.269592 6 H 0.068786 7 H 0.068795 8 H 0.068805 9 C -0.269520 10 H 0.068821 11 H 0.068783 12 H 0.068823 13 C -0.269538 14 H 0.068788 15 H 0.068773 16 H 0.068797 17 P 1.252486 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063007 5 C -0.063206 9 C -0.063093 13 C -0.063180 17 P 1.252486 Electronic spatial extent (au): = 603.2651 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= -31.2616 YY= -31.2618 ZZ= -31.2625 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0002 ZZ= -0.0005 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0912 YYY= -1.4060 ZZZ= 0.3623 XYY= -0.1420 XXY= 0.5111 XXZ= -1.8909 XZZ= 0.2332 YZZ= 0.8950 YYZ= 1.5290 XYZ= 0.2990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.4563 YYYY= -233.9772 ZZZZ= -243.9587 XXXY= -2.0624 XXXZ= -0.3627 YYYX= 1.7717 YYYZ= -2.4600 ZZZX= -0.2445 ZZZY= 5.2610 XXYY= -85.1371 XXZZ= -75.1482 YYZZ= -76.6111 XXYZ= -2.8020 YYXZ= 0.6060 ZZXY= 0.2890 N-N= 2.626445949419D+02 E-N=-1.693504957459D+03 KE= 4.978518571298D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342897 106.043711 2 O -10.376143 15.881697 3 O -10.376140 15.881650 4 O -10.376138 15.881821 5 O -10.376133 15.882241 6 O -6.808295 15.682479 7 O -4.969840 14.704895 8 O -4.969840 14.704896 9 O -4.969839 14.704894 10 O -0.992650 1.499278 11 O -0.890812 1.374056 12 O -0.890809 1.374069 13 O -0.890804 1.374059 14 O -0.733016 1.627695 15 O -0.633695 1.029700 16 O -0.633692 1.029687 17 O -0.633687 1.029723 18 O -0.602217 0.965615 19 O -0.602215 0.965625 20 O -0.578736 1.048067 21 O -0.578733 1.048072 22 O -0.578733 1.048065 23 O -0.539270 1.381327 24 O -0.539269 1.381294 25 O -0.539267 1.381310 26 V -0.110114 1.504306 27 V -0.110109 1.504299 28 V -0.110088 1.504386 29 V -0.101506 0.893250 30 V -0.051168 2.726170 31 V -0.041297 0.829246 32 V -0.041281 0.829280 33 V -0.038215 0.863065 34 V -0.038211 0.863049 35 V -0.038205 0.863072 36 V 0.006356 1.143381 37 V 0.006357 1.143384 38 V 0.006361 1.143437 39 V 0.025545 1.012202 40 V 0.025549 1.012215 41 V 0.025551 1.012227 42 V 0.197170 1.952408 43 V 0.197177 1.952417 44 V 0.197198 1.952300 45 V 0.247583 1.735120 46 V 0.247600 1.735078 47 V 0.296721 1.650370 48 V 0.435804 1.924888 49 V 0.435807 1.925008 50 V 0.435812 1.925020 51 V 0.467442 1.878502 52 V 0.467453 1.878489 53 V 0.467455 1.878573 54 V 0.474016 1.859163 55 V 0.569711 1.891069 56 V 0.569722 1.891062 57 V 0.576815 1.779373 58 V 0.576839 1.779379 59 V 0.576850 1.779369 60 V 0.685457 2.264828 61 V 0.685460 2.264830 62 V 0.685472 2.264984 63 V 0.697368 2.477573 64 V 0.697377 2.477578 65 V 0.697381 2.477558 66 V 0.711069 2.552008 67 V 0.716060 2.657690 68 V 0.716068 2.657683 69 V 0.716076 2.657600 70 V 0.741027 2.422002 71 V 0.741036 2.422014 72 V 0.815998 2.752169 73 V 0.816003 2.752154 74 V 0.816015 2.752192 75 V 1.095543 2.254430 76 V 1.095585 2.254465 77 V 1.095602 2.254482 78 V 1.228239 2.454461 79 V 1.228240 2.454465 80 V 1.228242 2.454469 81 V 1.238505 2.314959 82 V 1.307133 2.553845 83 V 1.307139 2.553856 84 V 1.505619 2.729053 85 V 1.505648 2.729093 86 V 1.505669 2.729119 87 V 1.750890 3.727778 88 V 1.852344 2.841535 89 V 1.852350 2.841535 90 V 1.852354 2.841536 91 V 1.853327 2.835614 92 V 1.874324 3.113420 93 V 1.874329 3.113417 94 V 1.880089 3.197288 95 V 1.880093 3.197284 96 V 1.880104 3.197301 97 V 1.932697 3.277245 98 V 1.932701 3.277246 99 V 1.932705 3.277244 100 V 1.965128 3.591014 101 V 1.965142 3.591056 102 V 1.965150 3.591068 103 V 2.146695 3.208356 104 V 2.146702 3.208367 105 V 2.146704 3.208368 106 V 2.190836 3.327587 107 V 2.190839 3.327599 108 V 2.190850 3.327616 109 V 2.193854 3.378841 110 V 2.193862 3.378850 111 V 2.419716 3.507106 112 V 2.475147 3.540507 113 V 2.475161 3.540523 114 V 2.475176 3.540537 115 V 2.611256 3.783790 116 V 2.611261 3.783794 117 V 2.653558 3.780488 118 V 2.653565 3.780495 119 V 2.653569 3.780500 120 V 2.673755 3.825192 121 V 2.673763 3.825199 122 V 2.673764 3.825204 123 V 2.958068 5.191402 124 V 3.006350 4.925521 125 V 3.006354 4.925526 126 V 3.006362 4.925539 127 V 3.224527 5.072990 128 V 3.224535 5.072996 129 V 3.224540 5.072997 130 V 3.243236 5.075861 131 V 3.243241 5.075863 132 V 3.251559 5.055007 133 V 3.251564 5.055006 134 V 3.251569 5.055018 135 V 3.349636 10.516118 136 V 4.262464 9.986856 137 V 4.273323 10.004943 138 V 4.273343 10.004947 139 V 4.273350 10.004952 Total kinetic energy from orbitals= 4.978518571298D+02 Exact polarizability: 60.533 0.000 60.534 0.000 -0.001 60.532 Approx polarizability: 83.311 -0.001 83.311 -0.002 -0.001 83.308 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 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 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.24545 -0.33206 6 C 1 px Ryd( 3p) 0.00207 0.47634 7 C 1 py Val( 2p) 1.31258 -0.30443 8 C 1 py Ryd( 3p) 0.00095 0.50144 9 C 1 pz Val( 2p) 1.28782 -0.31463 10 C 1 pz Ryd( 3p) 0.00136 0.49221 11 C 1 dxy Ryd( 3d) 0.00022 1.78259 12 C 1 dxz Ryd( 3d) 0.00105 2.13300 13 C 1 dyz Ryd( 3d) 0.00065 2.22552 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.22478 15 C 1 dz2 Ryd( 3d) 0.00021 1.86109 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) 0.00009 2.12846 19 H 2 py Ryd( 2p) 0.00016 2.41811 20 H 2 pz Ryd( 2p) 0.00024 2.54908 21 H 3 S Val( 1S) 0.70114 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00029 2.58838 24 H 3 py Ryd( 2p) 0.00005 2.14305 25 H 3 pz Ryd( 2p) 0.00015 2.36422 26 H 4 S Val( 1S) 0.70113 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00008 2.12341 29 H 4 py Ryd( 2p) 0.00030 2.74887 30 H 4 pz Ryd( 2p) 0.00010 2.22339 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20604 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10817 35 C 5 px Val( 2p) 1.24846 -0.33083 36 C 5 px Ryd( 3p) 0.00202 0.47748 37 C 5 py Val( 2p) 1.31684 -0.30268 38 C 5 py Ryd( 3p) 0.00088 0.50306 39 C 5 pz Val( 2p) 1.28057 -0.31761 40 C 5 pz Ryd( 3p) 0.00148 0.48947 41 C 5 dxy Ryd( 3d) 0.00016 1.80510 42 C 5 dxz Ryd( 3d) 0.00116 2.10715 43 C 5 dyz Ryd( 3d) 0.00061 2.22994 44 C 5 dx2y2 Ryd( 3d) 0.00090 2.22801 45 C 5 dz2 Ryd( 3d) 0.00018 1.85677 46 H 6 S Val( 1S) 0.70113 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00009 2.12705 49 H 6 py Ryd( 2p) 0.00029 2.74641 50 H 6 pz Ryd( 2p) 0.00011 2.22215 51 H 7 S Val( 1S) 0.70113 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00029 2.60858 54 H 7 py Ryd( 2p) 0.00006 2.17176 55 H 7 pz Ryd( 2p) 0.00013 2.31533 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) 0.00008 2.12557 59 H 8 py Ryd( 2p) 0.00016 2.42162 60 H 8 pz Ryd( 2p) 0.00024 2.54847 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00828 64 C 9 S Ryd( 4S) 0.00001 4.10814 65 C 9 px Val( 2p) 1.31681 -0.30270 66 C 9 px Ryd( 3p) 0.00088 0.50300 67 C 9 py Val( 2p) 1.27396 -0.32034 68 C 9 py Ryd( 3p) 0.00159 0.48700 69 C 9 pz Val( 2p) 1.25511 -0.32810 70 C 9 pz Ryd( 3p) 0.00191 0.47995 71 C 9 dxy Ryd( 3d) 0.00024 1.82599 72 C 9 dxz Ryd( 3d) 0.00059 2.27778 73 C 9 dyz Ryd( 3d) 0.00115 2.02958 74 C 9 dx2y2 Ryd( 3d) 0.00078 2.28617 75 C 9 dz2 Ryd( 3d) 0.00025 1.80745 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00022 2.58745 79 H 10 py Ryd( 2p) 0.00007 2.13215 80 H 10 pz Ryd( 2p) 0.00019 2.37603 81 H 11 S Val( 1S) 0.70113 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00024 2.60878 84 H 11 py Ryd( 2p) 0.00008 2.15784 85 H 11 pz Ryd( 2p) 0.00017 2.32906 86 H 12 S Val( 1S) 0.70113 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00005 2.14334 89 H 12 py Ryd( 2p) 0.00033 2.74968 90 H 12 pz Ryd( 2p) 0.00010 2.20261 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.31708 -0.30259 96 C 13 px Ryd( 3p) 0.00088 0.50313 97 C 13 py Val( 2p) 1.22444 -0.34071 98 C 13 py Ryd( 3p) 0.00242 0.46851 99 C 13 pz Val( 2p) 1.30434 -0.30783 100 C 13 pz Ryd( 3p) 0.00109 0.49836 101 C 13 dxy Ryd( 3d) 0.00008 1.78715 102 C 13 dxz Ryd( 3d) 0.00075 2.31800 103 C 13 dyz Ryd( 3d) 0.00072 2.11115 104 C 13 dx2y2 Ryd( 3d) 0.00110 2.15609 105 C 13 dz2 Ryd( 3d) 0.00037 1.85457 106 H 14 S Val( 1S) 0.70113 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00023 2.58989 109 H 14 py Ryd( 2p) 0.00010 2.12311 110 H 14 pz Ryd( 2p) 0.00016 2.38268 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00005 2.14503 114 H 15 py Ryd( 2p) 0.00023 2.41584 115 H 15 pz Ryd( 2p) 0.00020 2.53480 116 H 16 S Val( 1S) 0.70113 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00023 2.60650 119 H 16 py Ryd( 2p) 0.00011 2.15423 120 H 16 pz Ryd( 2p) 0.00014 2.33489 121 P 17 S Cor( 1S) 2.00000 -76.49192 122 P 17 S Cor( 2S) 1.99865 -7.46641 123 P 17 S Val( 3S) 1.03716 -0.56899 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25234 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75045 -0.24748 128 P 17 px Ryd( 4p) 0.00056 0.22891 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75045 -0.24749 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75046 -0.24750 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.00512 0.67253 136 P 17 dxz Ryd( 3d) 0.01090 0.86395 137 P 17 dyz Ryd( 3d) 0.01005 0.83589 138 P 17 dx2y2 Ryd( 3d) 0.01111 0.87094 139 P 17 dz2 Ryd( 3d) 0.00576 0.69354 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 -1.06014 1.99942 5.05189 0.00882 7.06014 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 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06014 1.99942 5.05191 0.00882 7.06014 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 -1.06016 1.99942 5.05192 0.00882 7.06016 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06015 1.99942 5.05191 0.00882 7.06015 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66669 9.99814 3.28852 0.04665 13.33331 ======================================================================= * 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 0.4988 -0.0070 0.0005 -0.0718 -0.0184 -0.5529 0.0064 -0.6629 -0.0101 -0.0025 -0.0007 0.0182 -0.0084 0.0048 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0045 0.0125 0.0176 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 0.6975 0.0167 0.0689 -0.0051 -0.5090 0.0133 -0.0027 0.0170 0.0037 -0.0093 -0.0058 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0194 -0.0009 0.0104 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 0.4988 -0.0070 0.0005 0.0548 -0.0187 0.8089 0.0027 -0.3048 -0.0111 0.0075 -0.0010 -0.0095 -0.0144 -0.0086 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0015 -0.0200 0.0091 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 0.7100 -0.0130 -0.1859 0.0034 0.4559 -0.0084 -0.0089 0.0218 -0.0057 0.0158 -0.0024 ( 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 -0.7076 0.0010 0.0000 0.1852 -0.0003 0.0000 -0.4544 0.0007 -0.0283 0.0693 -0.0181 0.0503 -0.0076 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 0.4988 -0.0070 0.0005 0.0569 0.0180 0.8087 -0.0004 -0.3050 -0.0125 -0.0030 -0.0005 -0.0092 -0.0162 -0.0086 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0041 -0.0196 0.0093 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7124 0.0163 -0.1862 0.0023 0.4562 -0.0146 -0.0061 0.0161 -0.0061 0.0090 0.0037 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0197 0.0042 -0.0089 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 -0.0698 0.0184 -0.5532 0.0033 -0.6629 -0.0115 0.0064 0.0049 0.0173 -0.0067 0.0045 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0010 0.0129 0.0178 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 0.6951 -0.0128 0.0690 -0.0013 -0.5085 0.0093 -0.0032 0.0238 0.0024 -0.0161 -0.0006 ( 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 -0.6927 0.0010 0.0000 -0.0687 0.0001 0.0000 0.5068 -0.0007 -0.0103 0.0757 0.0075 -0.0512 -0.0018 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 -0.4988 0.0070 -0.0005 0.6970 -0.0037 0.0674 -0.0146 -0.5098 -0.0159 -0.0068 0.0147 0.0022 -0.0124 0.0031 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0164 0.0005 0.0147 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 0.7108 -0.0001 -0.1863 0.0150 0.4586 0.0161 -0.0109 0.0129 -0.0039 0.0104 -0.0049 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0172 0.0023 -0.0135 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 0.4988 -0.0070 0.0005 0.0573 0.0017 0.8093 0.0123 -0.3034 0.0181 0.0018 -0.0008 -0.0150 -0.0141 -0.0015 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0016 -0.0215 0.0047 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 0.0707 -0.0013 0.5521 -0.0101 0.6608 -0.0121 -0.0026 -0.0031 -0.0246 0.0101 -0.0110 ( 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 -0.0704 0.0001 0.0000 -0.5503 0.0008 0.0000 -0.6586 0.0009 -0.0084 -0.0100 -0.0781 0.0321 -0.0348 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 0.6966 -0.0004 0.0702 0.0209 -0.5101 -0.0066 0.0029 0.0170 -0.0011 -0.0114 0.0016 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0168 -0.0048 0.0134 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 -0.0710 -0.0013 -0.5544 -0.0196 -0.6618 0.0097 0.0015 0.0023 0.0148 -0.0055 0.0131 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0019 0.0164 0.0146 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 0.4988 -0.0070 0.0005 0.7114 -0.0034 -0.1875 -0.0206 0.4572 0.0067 -0.0012 0.0157 -0.0017 0.0129 -0.0037 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0168 0.0076 -0.0121 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 0.0558 -0.0010 0.8070 -0.0148 -0.3036 0.0056 0.0030 -0.0011 -0.0165 -0.0218 -0.0091 ( 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 -0.0556 0.0001 0.0000 -0.8043 0.0012 0.0000 0.3026 -0.0004 0.0096 -0.0036 -0.0525 -0.0694 -0.0290 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 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( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0151 -0.4921 0.0039 0.1273 -0.0097 -0.3198 -0.0512 0.1242 -0.0331 0.0910 -0.0144 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0013 0.0001 0.0016 0.2251 0.0069 0.9303 0.0002 0.0269 0.1304 0.0153 0.2068 0.1372 0.0649 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0029 0.0002 -0.0037 -0.4984 0.0007 0.0972 0.0060 0.8119 0.0322 0.1650 0.0336 -0.1728 0.1541 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0234 0.6178 0.0061 -0.1618 -0.0150 0.3966 -0.1368 0.3358 -0.0879 0.2436 -0.0368 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.65%) 31. (0.00001) RY*( 6) C 1 s( 2.67%)p 0.88( 2.36%)d35.56( 94.97%) 32. (0.00000) RY*( 7) C 1 s( 79.47%)p 0.02( 1.75%)d 0.24( 18.78%) 33. (0.00001) RY*( 8) C 1 s( 0.72%)p 5.79( 4.18%)d99.99( 95.10%) 34. (0.00001) RY*( 9) C 1 s( 4.25%)p 1.65( 7.00%)d20.88( 88.75%) 35. (0.00001) RY*(10) C 1 s( 0.09%)p31.89( 2.73%)d99.99( 97.18%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1843 -0.0871 0.0764 37. (0.00006) RY*( 2) H 2 s( 3.25%)p29.76( 96.75%) 38. (0.00005) RY*( 3) H 2 s( 1.31%)p75.46( 98.69%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1418 -0.0542 0.1561 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1929 0.0055 0.1007 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.93( 95.44%) 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( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0148 0.4829 0.0015 0.0479 -0.0108 -0.3537 0.0185 -0.1363 -0.0136 0.0923 0.0032 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0612 0.0071 0.9545 0.0003 0.0458 -0.1522 0.0189 0.2178 0.0881 0.0664 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0042 0.5656 0.0000 -0.0008 0.0057 0.7726 0.0325 -0.1224 0.0557 -0.1852 0.1723 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0229 -0.6048 0.0023 -0.0600 -0.0167 0.4425 0.0498 -0.3667 -0.0364 0.2481 0.0087 52. (0.00003) RY*( 5) C 5 s( 28.37%)p 0.21( 5.99%)d 2.31( 65.65%) 53. (0.00001) RY*( 6) C 5 s( 0.12%)p22.15( 2.64%)d99.99( 97.24%) 54. (0.00000) RY*( 7) C 5 s( 82.12%)p 0.02( 1.52%)d 0.20( 16.36%) 55. (0.00001) RY*( 8) C 5 s( 0.07%)p69.34( 5.08%)d99.99( 94.85%) 56. (0.00001) RY*( 9) C 5 s( 4.89%)p 1.14( 5.56%)d18.32( 89.55%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.24%)d29.86( 96.76%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1813 0.0366 0.1147 59. (0.00006) RY*( 2) H 6 s( 3.15%)p30.71( 96.85%) 60. (0.00005) RY*( 3) H 6 s( 1.41%)p70.15( 98.59%) 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 -0.1367 -0.0310 0.1665 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.93( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1899 -0.0560 0.0904 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( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0015 0.0536 0.0118 0.3828 0.0141 0.4596 0.0147 0.0167 0.1408 -0.0581 0.0627 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0038 0.0002 -0.0071 -0.9541 0.0005 0.0535 0.0005 0.0609 0.0741 0.2759 -0.0257 0.0137 -0.0243 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0020 0.0055 0.7350 -0.0045 -0.6137 -0.0341 0.0150 0.0137 0.2226 0.1788 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 0.0023 -0.0613 0.0182 -0.4804 0.0217 -0.5749 0.0405 0.0485 0.3785 -0.1555 0.1688 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.65%) 75. (0.00000) RY*( 6) C 9 s( 0.09%)p 8.28( 0.74%)d99.99( 99.17%) 76. (0.00001) RY*( 7) C 9 s( 0.12%)p64.08( 7.71%)d99.99( 92.16%) 77. (0.00000) RY*( 8) C 9 s( 86.84%)p 0.02( 1.33%)d 0.14( 11.83%) 78. (0.00000) RY*( 9) C 9 s( 0.13%)p33.51( 4.39%)d99.99( 95.48%) 79. (0.00001) RY*(10) C 9 s( 0.02%)p99.99( 3.86%)d99.99( 96.12%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0663 -0.1516 -0.1414 81. (0.00006) RY*( 2) H 10 s( 2.35%)p41.61( 97.65%) 82. (0.00006) RY*( 3) H 10 s( 2.21%)p44.20( 97.79%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0294 -0.1598 -0.1448 85. (0.00006) RY*( 2) H 11 s( 2.82%)p34.49( 97.18%) 86. (0.00006) RY*( 3) H 11 s( 1.74%)p56.36( 98.26%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0149 -0.0920 -0.1966 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 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( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0012 -0.0389 -0.0172 -0.5608 0.0065 0.2113 0.0173 -0.0065 -0.0944 -0.1250 -0.0523 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0071 0.9555 -0.0005 -0.0605 0.0001 0.0149 0.2021 -0.2033 0.0226 0.0173 0.0100 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0074 -0.0025 -0.3369 -0.0066 -0.8963 -0.0228 -0.0332 -0.2347 0.1518 0.0578 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0018 0.0485 -0.0265 0.7021 0.0100 -0.2642 0.0466 -0.0176 -0.2542 -0.3362 -0.1407 96. (0.00002) RY*( 5) C 13 s( 5.85%)p 1.26( 7.37%)d14.82( 86.78%) 97. (0.00003) RY*( 6) C 13 s( 22.51%)p 0.28( 6.35%)d 3.16( 71.15%) 98. (0.00000) RY*( 7) C 13 s( 0.01%)p99.99( 4.06%)d99.99( 95.93%) 99. (0.00000) RY*( 8) C 13 s( 84.23%)p 0.02( 1.29%)d 0.17( 14.47%) 100. (0.00001) RY*( 9) C 13 s( 0.17%)p25.91( 4.31%)d99.99( 95.52%) 101. (0.00000) RY*(10) C 13 s( 2.79%)p 0.23( 0.64%)d34.60( 96.57%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0325 0.2102 -0.0462 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0100 0.1773 -0.1258 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0632 0.2022 -0.0498 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.95( 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( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.1043 0.1201 0.0000 -0.0172 -0.0201 0.0000 -0.0078 -0.0089 -0.2495 0.9544 0.0086 0.0011 -0.0240 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.62%)d37.19( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0218 0.0000 -0.0913 -0.1054 0.0000 -0.0503 -0.0581 0.0538 0.0167 0.8899 0.0091 0.4226 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0015 0.0018 0.0000 0.0509 0.0586 0.0000 -0.0929 -0.1071 0.1623 0.0421 0.0229 -0.9709 -0.0497 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 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0005 0.0000 0.0000 0.0000 0.9519 0.2485 -0.0524 0.1699 -0.0246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0272 -0.4283 -0.0546 0.9016 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0003 -0.0003 0.0001 0.0001 -0.0002 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0002 0.0000 -0.0116 0.9925 0.0185 0.0140 0.0547 -0.1044 0.0192 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 -0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0011 0.0311 -0.1155 0.0182 0.0018 0.0122 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 0.0025 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0002 -0.0084 0.0184 0.0935 0.0585 0.0474 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 -0.4988 0.0070 -0.0005 0.0718 0.0184 0.5529 -0.0064 0.6629 0.0101 0.0025 0.0007 -0.0182 0.0084 -0.0048 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0045 -0.0125 -0.0176 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 -0.6975 -0.0167 -0.0689 0.0051 0.5090 -0.0133 0.0027 -0.0170 -0.0037 0.0093 0.0058 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0194 0.0009 -0.0104 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 -0.4988 0.0070 -0.0005 -0.0548 0.0187 -0.8089 -0.0027 0.3048 0.0111 -0.0075 0.0010 0.0095 0.0144 0.0086 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0015 0.0200 -0.0091 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 -0.7100 0.0130 0.1859 -0.0034 -0.4559 0.0084 0.0089 -0.0218 0.0057 -0.0158 0.0024 ( 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 0.7076 -0.0010 0.0000 -0.1852 0.0003 0.0000 0.4544 -0.0007 0.0283 -0.0693 0.0181 -0.0503 0.0076 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 -0.4988 0.0070 -0.0005 -0.0569 -0.0180 -0.8087 0.0004 0.3050 0.0125 0.0030 0.0005 0.0092 0.0162 0.0086 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0041 0.0196 -0.0093 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 -0.7124 -0.0163 0.1862 -0.0023 -0.4562 0.0146 0.0061 -0.0161 0.0061 -0.0090 -0.0037 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0197 -0.0042 0.0089 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 0.0698 -0.0184 0.5532 -0.0033 0.6629 0.0115 -0.0064 -0.0049 -0.0173 0.0067 -0.0045 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0010 -0.0129 -0.0178 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 -0.6951 0.0128 -0.0690 0.0013 0.5085 -0.0093 0.0032 -0.0238 -0.0024 0.0161 0.0006 ( 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 0.6927 -0.0010 0.0000 0.0687 -0.0001 0.0000 -0.5068 0.0007 0.0103 -0.0757 -0.0075 0.0512 0.0018 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 0.4988 -0.0070 0.0005 -0.6970 0.0037 -0.0674 0.0146 0.5098 0.0159 0.0068 -0.0147 -0.0022 0.0124 -0.0031 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0164 -0.0005 -0.0147 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 -0.7108 0.0001 0.1863 -0.0150 -0.4586 -0.0161 0.0109 -0.0129 0.0039 -0.0104 0.0049 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0172 -0.0023 0.0135 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 -0.4988 0.0070 -0.0005 -0.0573 -0.0017 -0.8093 -0.0123 0.3034 -0.0181 -0.0018 0.0008 0.0150 0.0141 0.0015 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0016 0.0215 -0.0047 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 -0.0707 0.0013 -0.5521 0.0101 -0.6608 0.0121 0.0026 0.0031 0.0246 -0.0101 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 0.0704 -0.0001 0.0000 0.5503 -0.0008 0.0000 0.6586 -0.0009 0.0084 0.0100 0.0781 -0.0321 0.0348 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 -0.6966 0.0004 -0.0702 -0.0209 0.5101 0.0066 -0.0029 -0.0170 0.0011 0.0114 -0.0016 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0168 0.0048 -0.0134 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 0.0710 0.0013 0.5544 0.0196 0.6618 -0.0097 -0.0015 -0.0023 -0.0148 0.0055 -0.0131 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0019 -0.0164 -0.0146 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 -0.4988 0.0070 -0.0005 -0.7114 0.0034 0.1875 0.0206 -0.4572 -0.0067 0.0012 -0.0157 0.0017 -0.0129 0.0037 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0168 -0.0076 0.0121 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 -0.0558 0.0010 -0.8070 0.0148 0.3036 -0.0056 -0.0030 0.0011 0.0165 0.0218 0.0091 ( 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 0.0556 -0.0001 0.0000 0.8043 -0.0012 0.0000 -0.3026 0.0004 -0.0096 0.0036 0.0525 0.0694 0.0290 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 2 140.1 262.1 140.5 260.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.4 185.5 55.3 185.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 110.8 86.5 111.3 87.5 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 110.8 85.6 111.4 84.7 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 58.6 345.5 59.6 345.8 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 140.1 263.3 140.7 264.7 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 53.7 185.2 52.9 184.4 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 57.8 345.6 57.0 346.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 110.1 85.9 109.1 85.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 53.8 186.2 53.7 187.5 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 139.4 262.7 138.4 262.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 58.1 344.8 57.8 343.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.82 10.49 0.083 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.78 10.49 0.081 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 0.71 10.49 0.077 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 0.70 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 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78601 139(g),131(g),135(g),129(v) 138(v),133(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 139(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69144 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 127(g),135(g),139(g),132(v) 136(v),125(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78603 131(g),139(g),127(g),130(v) 137(v),124(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69144 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69144 135(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69144 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78601 127(g),131(g),135(g),134(v) 128(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25529 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 121(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46616 127(g),135(g),139(g),131(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 0.96544 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65358 29. RY*( 4) C 1 0.00016 0.83863 30. RY*( 5) C 1 0.00003 2.13124 31. RY*( 6) C 1 0.00001 1.80962 32. RY*( 7) C 1 0.00000 3.54800 33. RY*( 8) C 1 0.00001 2.15918 34. RY*( 9) C 1 0.00001 2.21573 35. RY*( 10) C 1 0.00001 1.82812 36. RY*( 1) H 2 0.00059 0.56845 37. RY*( 2) H 2 0.00006 2.08508 38. RY*( 3) H 2 0.00005 2.11813 39. RY*( 4) H 2 0.00000 2.81554 40. RY*( 1) H 3 0.00059 0.56848 41. RY*( 2) H 3 0.00007 2.06283 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81556 44. RY*( 1) H 4 0.00059 0.56844 45. RY*( 2) H 4 0.00007 2.06284 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65380 50. RY*( 3) C 5 0.00094 0.65371 51. RY*( 4) C 5 0.00016 0.83858 52. RY*( 5) C 5 0.00003 2.13126 53. RY*( 6) C 5 0.00001 1.77791 54. RY*( 7) C 5 0.00000 3.59875 55. RY*( 8) C 5 0.00001 2.12438 56. RY*( 9) C 5 0.00001 2.24577 57. RY*( 10) C 5 0.00001 1.81350 58. RY*( 1) H 6 0.00059 0.56845 59. RY*( 2) H 6 0.00006 2.08673 60. RY*( 3) H 6 0.00005 2.11646 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56843 63. RY*( 2) H 7 0.00007 2.06285 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 0.56840 67. RY*( 2) H 8 0.00007 2.06289 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81558 70. RY*( 1) C 9 0.00114 0.96543 71. RY*( 2) C 9 0.00094 0.65364 72. RY*( 3) C 9 0.00094 0.65372 73. RY*( 4) C 9 0.00016 0.83862 74. RY*( 5) C 9 0.00003 2.13120 75. RY*( 6) C 9 0.00000 1.82089 76. RY*( 7) C 9 0.00001 2.12571 77. RY*( 8) C 9 0.00000 3.68272 78. RY*( 9) C 9 0.00000 2.20132 79. RY*( 10) C 9 0.00001 1.72983 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00006 2.10043 82. RY*( 3) H 10 0.00006 2.10276 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56847 85. RY*( 2) H 11 0.00006 2.09250 86. RY*( 3) H 11 0.00006 2.11071 87. RY*( 4) H 11 0.00000 2.81555 88. RY*( 1) H 12 0.00059 0.56842 89. RY*( 2) H 12 0.00007 2.06287 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96548 93. RY*( 2) C 13 0.00094 0.65372 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83861 96. RY*( 5) C 13 0.00002 1.93019 97. RY*( 6) C 13 0.00003 2.07893 98. RY*( 7) C 13 0.00000 2.20088 99. RY*( 8) C 13 0.00000 3.63319 100. RY*( 9) C 13 0.00001 1.74077 101. RY*( 10) C 13 0.00000 2.10769 102. RY*( 1) H 14 0.00059 0.56840 103. RY*( 2) H 14 0.00007 2.06288 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06288 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56841 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 0.85482 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65120 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22992 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25235 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03209 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03210 132. BD*( 1) C 9 - H 10 0.00439 0.27756 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27756 135. BD*( 1) C 9 - P 17 0.04344 0.03210 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.0682 -0.0018 0.0028 0.0029 11.5007 23.6958 Low frequencies --- 156.2201 192.2968 193.0216 Diagonal vibrational polarizability: 3.5385506 3.5334643 3.5414353 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.1917 192.2772 193.0024 Red. masses -- 1.0080 1.0257 1.0262 Frc consts -- 0.0145 0.0223 0.0225 IR Inten -- 0.0001 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.02 2 1 -0.16 -0.18 0.17 0.19 0.27 -0.22 -0.06 -0.07 0.07 3 1 0.03 0.29 0.07 -0.04 -0.38 -0.08 0.00 0.06 0.05 4 1 0.13 -0.10 -0.25 -0.18 0.15 0.35 0.01 -0.04 -0.06 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 6 1 0.15 0.07 0.21 -0.03 -0.04 -0.07 0.11 0.08 0.18 7 1 -0.02 -0.26 -0.07 0.00 0.03 0.00 -0.02 -0.22 -0.09 8 1 -0.13 0.19 -0.14 0.00 -0.07 0.03 -0.13 0.19 -0.14 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 10 1 0.14 -0.21 0.16 0.05 -0.01 0.03 -0.23 0.35 -0.27 11 1 0.16 0.18 -0.17 0.05 0.03 -0.05 -0.26 -0.28 0.28 12 1 -0.29 0.02 0.02 -0.02 0.01 -0.02 0.48 -0.04 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 14 1 -0.17 -0.08 -0.24 -0.23 -0.09 -0.31 -0.07 -0.06 -0.13 15 1 0.30 -0.02 -0.01 0.39 -0.04 0.00 0.20 -0.02 -0.01 16 1 -0.13 0.10 0.25 -0.19 0.14 0.35 -0.05 0.07 0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 194.0587 221.1444 221.3154 Red. masses -- 1.0262 2.3324 2.3332 Frc consts -- 0.0228 0.0672 0.0673 IR Inten -- 0.0004 0.0004 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.10 -0.07 0.13 -0.01 0.16 0.08 2 1 -0.17 -0.15 0.17 -0.17 -0.08 0.15 -0.16 0.25 0.02 3 1 0.02 0.28 0.09 0.00 -0.13 0.26 0.03 0.23 0.13 4 1 0.11 -0.08 -0.20 -0.23 -0.06 0.12 0.10 0.19 0.17 5 6 0.00 0.01 0.00 0.10 -0.01 0.14 0.01 -0.17 -0.01 6 1 -0.25 -0.10 -0.35 0.19 0.00 0.18 0.13 -0.22 -0.12 7 1 0.04 0.44 0.11 0.01 -0.04 0.28 -0.02 -0.23 0.01 8 1 0.21 -0.30 0.24 0.22 0.01 0.12 -0.08 -0.25 0.06 9 6 0.01 -0.02 0.01 0.04 0.13 -0.11 -0.17 0.04 -0.02 10 1 -0.03 0.05 -0.04 0.08 0.23 -0.05 -0.24 -0.03 -0.12 11 1 -0.04 -0.09 0.06 0.08 0.23 -0.13 -0.21 0.18 0.09 12 1 0.12 -0.02 0.02 0.02 0.07 -0.28 -0.26 0.04 -0.05 13 6 0.00 -0.01 -0.02 -0.05 -0.06 -0.16 0.16 -0.03 -0.04 14 1 -0.12 -0.08 -0.20 -0.07 -0.12 -0.19 0.22 -0.18 0.01 15 1 0.22 -0.01 -0.04 -0.08 0.08 -0.28 0.22 0.00 -0.07 16 1 -0.10 0.06 0.16 -0.07 -0.20 -0.19 0.24 0.07 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.2159 268.9899 270.2633 Red. masses -- 2.4681 2.4741 2.4770 Frc consts -- 0.1046 0.1055 0.1066 IR Inten -- 1.7515 1.7744 1.7674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.14 0.15 0.00 -0.01 0.00 0.14 0.06 2 1 0.11 0.07 -0.16 0.23 0.00 -0.03 -0.20 0.28 -0.04 3 1 -0.13 0.13 -0.31 0.04 0.06 -0.15 0.04 0.23 0.12 4 1 0.16 0.05 -0.13 0.26 -0.01 -0.02 0.18 0.18 0.20 5 6 -0.08 -0.01 0.12 -0.12 0.04 -0.08 0.03 0.15 0.03 6 1 -0.04 0.00 0.14 -0.30 0.05 -0.09 -0.14 0.23 0.20 7 1 -0.13 -0.01 0.19 0.04 0.11 -0.31 0.04 0.25 0.06 8 1 0.00 0.01 0.10 -0.26 0.06 -0.09 0.23 0.27 -0.09 9 6 0.14 0.03 -0.03 -0.04 0.14 -0.02 -0.02 -0.02 -0.14 10 1 0.26 0.22 0.15 -0.06 0.22 -0.04 -0.02 0.05 -0.13 11 1 0.23 -0.06 -0.19 -0.04 0.33 0.06 -0.01 0.09 -0.11 12 1 0.24 -0.01 -0.12 -0.09 0.07 -0.24 -0.04 -0.07 -0.27 13 6 0.14 -0.06 -0.02 -0.06 -0.11 -0.07 -0.02 -0.07 0.13 14 1 0.22 -0.30 0.06 -0.10 -0.16 -0.14 -0.02 0.07 0.15 15 1 0.24 -0.03 -0.06 -0.08 0.05 -0.21 -0.04 -0.20 0.25 16 1 0.25 0.11 -0.12 -0.11 -0.29 -0.08 -0.02 0.02 0.17 17 15 -0.12 -0.02 0.04 0.04 -0.04 0.12 0.00 -0.12 -0.04 10 11 12 A A A Frequencies -- 613.7117 752.7351 754.4241 Red. masses -- 3.9133 3.5923 3.5780 Frc consts -- 0.8684 1.1992 1.1998 IR Inten -- 0.0000 4.2448 4.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.06 0.14 0.26 -0.08 0.15 -0.07 -0.03 -0.02 2 1 0.20 -0.05 0.13 0.18 -0.03 0.12 -0.11 0.11 -0.13 3 1 0.21 -0.05 0.13 0.28 -0.04 0.20 -0.17 0.12 -0.13 4 1 0.20 -0.06 0.13 0.31 -0.06 0.22 0.20 0.00 0.10 5 6 -0.21 -0.02 0.15 0.03 0.00 -0.08 0.13 -0.03 -0.09 6 1 -0.20 -0.02 0.15 0.16 0.02 -0.01 -0.09 0.04 0.05 7 1 -0.20 -0.02 0.14 -0.12 0.00 0.15 0.21 0.10 -0.16 8 1 -0.20 -0.02 0.15 0.26 0.01 -0.11 0.22 0.09 -0.20 9 6 -0.02 -0.16 -0.20 -0.02 0.14 0.14 0.00 0.03 0.11 10 1 -0.02 -0.16 -0.19 0.08 0.18 0.29 0.02 0.24 0.17 11 1 -0.02 -0.16 -0.19 0.04 -0.04 -0.02 0.05 0.18 0.10 12 1 -0.02 -0.16 -0.19 0.10 0.17 0.24 0.00 -0.07 -0.16 13 6 0.02 0.24 -0.09 -0.04 -0.04 -0.02 0.01 0.30 -0.11 14 1 0.02 0.23 -0.09 0.05 -0.09 0.10 0.03 0.26 -0.10 15 1 0.02 0.23 -0.08 0.05 -0.21 0.11 0.04 0.31 -0.12 16 1 0.01 0.23 -0.09 0.05 0.23 -0.04 0.03 0.34 -0.13 17 15 0.00 0.00 0.00 -0.13 -0.01 -0.12 -0.04 -0.16 0.07 13 14 15 A A A Frequencies -- 755.3994 820.3032 821.5619 Red. masses -- 3.5797 1.1710 1.1709 Frc consts -- 1.2035 0.4643 0.4657 IR Inten -- 4.2306 0.0015 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.08 0.00 0.07 0.03 0.04 0.03 -0.06 2 1 0.31 -0.08 0.13 0.34 -0.20 0.20 -0.22 -0.05 0.04 3 1 -0.11 -0.01 -0.13 -0.07 -0.15 -0.10 0.31 -0.14 0.30 4 1 0.09 -0.05 -0.04 -0.25 -0.03 -0.26 -0.33 0.05 -0.03 5 6 0.22 0.05 -0.15 -0.01 -0.02 -0.02 0.04 -0.02 0.06 6 1 0.31 0.00 -0.25 -0.03 0.02 0.08 -0.28 -0.01 0.01 7 1 0.23 -0.02 -0.18 -0.05 0.04 0.08 0.30 0.07 -0.33 8 1 0.13 -0.02 -0.10 0.14 0.03 -0.06 -0.26 0.06 0.01 9 6 -0.05 -0.15 -0.18 0.05 -0.04 0.03 -0.04 -0.01 0.01 10 1 0.04 -0.04 -0.05 -0.11 0.00 -0.19 0.07 0.13 0.16 11 1 0.01 -0.24 -0.31 -0.03 0.33 0.28 0.05 -0.07 -0.14 12 1 0.04 -0.18 -0.22 -0.15 -0.12 -0.24 0.07 -0.04 -0.06 13 6 -0.04 -0.02 0.05 -0.04 -0.01 -0.04 -0.05 0.00 -0.01 14 1 0.01 -0.32 0.07 0.08 -0.03 0.13 0.07 -0.21 0.12 15 1 0.07 0.14 -0.10 0.08 -0.25 0.15 0.11 -0.06 0.03 16 1 0.05 -0.01 -0.08 0.07 0.35 -0.05 0.09 0.26 -0.11 17 15 -0.11 0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.7171 971.5554 972.1317 Red. masses -- 1.1711 1.2999 1.3000 Frc consts -- 0.4670 0.7229 0.7238 IR Inten -- 0.0037 0.0103 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.08 0.01 0.04 0.00 -0.07 2 1 0.01 -0.01 0.01 0.19 -0.15 0.17 -0.27 0.02 -0.05 3 1 0.01 -0.02 0.01 0.04 -0.15 0.01 0.27 -0.06 0.25 4 1 -0.02 0.00 -0.01 -0.29 0.01 -0.21 -0.16 0.05 0.05 5 6 -0.01 -0.07 -0.02 -0.02 -0.07 -0.03 -0.04 0.04 -0.06 6 1 -0.28 0.07 0.28 -0.18 0.04 0.23 0.27 0.01 -0.06 7 1 0.02 0.17 0.04 -0.04 0.12 0.09 -0.26 -0.07 0.25 8 1 0.28 0.15 -0.22 0.29 0.10 -0.20 0.16 -0.07 0.02 9 6 0.04 0.04 -0.04 -0.08 -0.01 0.01 0.01 -0.06 0.05 10 1 -0.06 -0.32 -0.22 0.10 0.21 0.27 -0.04 0.17 0.01 11 1 -0.09 -0.09 0.11 0.06 -0.14 -0.25 0.04 0.24 0.12 12 1 -0.06 0.18 0.33 0.13 -0.05 -0.07 -0.06 -0.19 -0.31 13 6 -0.03 0.02 0.06 0.08 0.00 0.01 -0.01 0.03 0.08 14 1 0.00 -0.40 0.03 -0.07 0.24 -0.15 -0.04 -0.27 -0.02 15 1 0.11 0.29 -0.20 -0.13 0.08 -0.04 0.05 0.32 -0.18 16 1 0.08 -0.03 -0.14 -0.09 -0.32 0.13 0.03 -0.16 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.4029 1012.9035 1013.2474 Red. masses -- 1.5970 1.5945 1.5907 Frc consts -- 0.9644 0.9638 0.9622 IR Inten -- 77.6340 77.6703 77.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 -0.03 -0.06 0.06 0.00 0.08 0.05 2 1 -0.16 -0.03 0.01 0.10 0.10 -0.09 0.34 -0.16 0.20 3 1 0.24 -0.07 0.21 -0.19 0.15 -0.16 -0.11 -0.14 -0.13 4 1 -0.12 0.04 0.05 0.34 -0.05 0.12 -0.15 -0.03 -0.24 5 6 0.05 -0.02 0.02 0.03 -0.07 0.06 0.03 0.08 0.06 6 1 -0.12 -0.01 -0.02 -0.35 0.00 0.14 0.11 -0.06 -0.27 7 1 0.20 0.04 -0.19 0.23 0.12 -0.20 0.11 -0.15 -0.17 8 1 -0.08 0.06 -0.03 -0.10 0.12 -0.08 -0.37 -0.10 0.23 9 6 0.10 -0.01 -0.01 0.00 -0.07 0.07 0.01 0.03 0.01 10 1 -0.13 -0.20 -0.33 -0.04 0.26 0.05 0.00 -0.02 0.00 11 1 -0.07 0.19 0.32 0.08 0.28 0.09 -0.02 0.01 0.06 12 1 -0.19 0.02 0.02 -0.05 -0.22 -0.37 -0.01 0.07 0.10 13 6 0.10 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.04 0.08 14 1 -0.07 0.37 -0.18 -0.04 -0.15 -0.03 -0.08 -0.17 -0.09 15 1 -0.20 -0.02 0.03 0.00 0.14 -0.08 0.01 0.36 -0.20 16 1 -0.12 -0.30 0.20 0.00 -0.19 -0.01 0.02 -0.23 -0.06 17 15 -0.09 0.01 0.01 0.00 0.06 -0.07 -0.02 -0.07 -0.06 22 23 24 A A A Frequencies -- 1358.9217 1360.0639 1362.0454 Red. masses -- 1.2060 1.2062 1.2063 Frc consts -- 1.3121 1.3146 1.3186 IR Inten -- 20.8861 20.8846 21.1704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.07 -0.02 0.04 0.03 0.00 0.01 2 1 0.26 -0.16 0.07 -0.30 0.19 -0.09 -0.13 0.05 -0.02 3 1 0.16 -0.06 0.25 -0.19 0.11 -0.29 -0.07 0.03 -0.12 4 1 0.27 0.05 0.14 -0.33 -0.06 -0.15 -0.13 -0.01 -0.04 5 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.09 0.01 -0.06 6 1 -0.03 0.02 0.04 -0.08 0.02 0.04 -0.39 0.14 0.22 7 1 -0.02 0.01 0.04 -0.05 0.00 0.09 -0.24 -0.09 0.39 8 1 -0.04 -0.02 0.02 -0.10 -0.02 0.02 -0.41 -0.17 0.14 9 6 -0.01 -0.07 -0.09 0.00 -0.03 -0.03 0.00 -0.01 -0.02 10 1 0.20 0.33 0.27 0.06 0.13 0.08 0.05 0.06 0.05 11 1 -0.13 0.36 0.28 -0.03 0.12 0.09 -0.04 0.05 0.07 12 1 0.03 0.13 0.45 -0.01 0.04 0.15 -0.01 0.03 0.09 13 6 0.00 -0.02 0.00 0.00 -0.09 0.03 0.01 0.06 -0.03 14 1 -0.01 0.09 0.01 -0.11 0.38 -0.06 0.08 -0.27 0.03 15 1 0.01 0.06 -0.06 0.00 0.29 -0.27 -0.03 -0.20 0.19 16 1 0.02 0.08 0.00 0.16 0.36 -0.05 -0.12 -0.25 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2688 1453.2772 1453.6905 Red. masses -- 1.1843 1.0492 1.0491 Frc consts -- 1.3448 1.3055 1.3062 IR Inten -- 0.0375 0.0036 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.00 0.03 0.01 0.02 0.01 -0.03 2 1 0.24 -0.14 0.07 -0.26 -0.04 0.09 -0.12 -0.31 0.25 3 1 0.15 -0.07 0.23 -0.04 -0.40 -0.11 -0.11 0.05 -0.20 4 1 0.25 0.05 0.12 0.26 -0.03 -0.10 -0.06 0.16 0.37 5 6 0.05 0.01 -0.04 0.00 0.00 0.00 0.02 -0.01 0.03 6 1 -0.25 0.09 0.14 0.03 0.00 0.01 -0.08 -0.14 -0.33 7 1 -0.16 -0.06 0.26 0.01 0.03 0.00 -0.09 0.02 0.20 8 1 -0.27 -0.11 0.09 -0.02 0.00 0.00 -0.11 0.31 -0.23 9 6 0.00 0.04 0.05 0.02 -0.02 0.02 -0.02 0.00 0.00 10 1 -0.11 -0.19 -0.15 -0.19 0.32 -0.22 0.02 -0.15 0.02 11 1 0.07 -0.20 -0.16 0.15 -0.05 -0.21 0.01 0.13 0.01 12 1 -0.01 -0.08 -0.25 -0.25 0.06 0.18 0.21 -0.02 -0.02 13 6 0.00 -0.06 0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.00 14 1 -0.08 0.28 -0.04 0.22 0.13 0.32 0.02 0.16 0.08 15 1 0.01 0.21 -0.20 0.25 0.09 -0.13 0.30 -0.04 0.00 16 1 0.12 0.26 -0.04 -0.16 -0.11 0.16 0.03 -0.17 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.2142 1460.9587 1461.4813 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3071 1.3121 1.3130 IR Inten -- 0.0093 0.0128 0.0211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.03 0.00 2 1 -0.04 0.04 -0.02 0.05 -0.19 0.13 0.26 0.14 -0.16 3 1 0.01 -0.10 0.01 -0.06 0.23 -0.08 0.07 0.30 0.16 4 1 0.07 -0.03 -0.08 -0.17 0.12 0.30 -0.19 -0.03 -0.06 5 6 -0.01 -0.03 -0.01 -0.01 0.02 -0.02 0.01 0.02 0.02 6 1 0.28 0.01 0.12 -0.03 0.11 0.23 -0.25 -0.05 -0.20 7 1 0.05 0.41 0.08 0.07 -0.14 -0.19 -0.07 -0.33 0.00 8 1 -0.25 0.04 -0.04 0.17 -0.26 0.20 0.18 0.07 -0.05 9 6 0.03 0.02 -0.02 0.01 -0.02 0.02 0.02 0.01 -0.01 10 1 0.14 0.09 0.16 -0.17 0.25 -0.19 0.08 0.13 0.09 11 1 -0.20 -0.31 0.20 0.14 -0.01 -0.20 -0.13 -0.25 0.11 12 1 -0.33 -0.01 -0.14 -0.17 0.06 0.17 -0.30 0.00 -0.07 13 6 -0.02 0.01 0.02 -0.01 0.01 0.02 -0.03 0.00 -0.01 14 1 -0.13 0.14 -0.12 -0.16 0.09 -0.18 0.15 0.17 0.24 15 1 0.24 -0.12 0.10 0.14 -0.13 0.12 0.31 0.04 -0.08 16 1 0.15 -0.16 -0.31 0.16 -0.11 -0.29 -0.09 -0.17 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.2395 1481.1474 1481.4452 Red. masses -- 1.0411 1.0412 1.0410 Frc consts -- 1.3440 1.3457 1.3461 IR Inten -- 25.6068 25.5655 25.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.03 0.00 2 1 -0.10 -0.02 0.03 -0.03 -0.28 0.21 0.28 0.10 -0.13 3 1 -0.03 -0.11 -0.06 -0.11 0.16 -0.16 0.06 0.37 0.14 4 1 0.06 0.00 -0.01 -0.12 0.15 0.37 -0.25 0.00 0.00 5 6 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 6 1 0.02 0.14 0.32 0.12 0.04 0.13 0.30 0.02 0.14 7 1 0.10 -0.07 -0.22 0.06 0.12 -0.06 0.06 0.41 0.07 8 1 0.14 -0.32 0.24 -0.04 -0.08 0.06 -0.27 0.01 -0.01 9 6 -0.02 0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 10 1 0.15 -0.34 0.17 0.11 0.06 0.13 -0.13 -0.02 -0.16 11 1 -0.10 0.13 0.17 -0.15 -0.25 0.15 0.16 0.18 -0.17 12 1 0.31 -0.07 -0.16 -0.25 -0.02 -0.13 0.17 0.02 0.11 13 6 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.02 14 1 0.12 0.20 0.22 0.16 -0.15 0.16 0.15 0.06 0.21 15 1 0.33 0.04 -0.08 -0.24 0.16 -0.13 0.15 0.06 -0.08 16 1 -0.07 -0.18 -0.01 -0.17 0.17 0.34 -0.11 -0.09 0.12 17 15 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.6387 3063.8075 3063.9969 Red. masses -- 1.0330 1.0331 1.0331 Frc consts -- 5.7127 5.7134 5.7143 IR Inten -- 4.8658 4.8625 4.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 2 1 -0.03 -0.27 -0.32 -0.02 -0.14 -0.17 0.01 0.11 0.13 3 1 -0.34 -0.04 0.26 -0.18 -0.02 0.13 0.13 0.01 -0.10 4 1 0.03 0.40 -0.15 0.02 0.20 -0.07 -0.01 -0.16 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.02 6 1 0.00 -0.07 0.02 0.00 0.06 -0.02 0.03 0.43 -0.16 7 1 -0.05 0.01 -0.04 0.06 -0.02 0.04 0.37 -0.10 0.25 8 1 0.01 0.05 0.06 -0.01 -0.05 -0.06 -0.04 -0.29 -0.35 9 6 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 10 1 0.31 0.03 -0.22 -0.16 -0.02 0.12 0.22 0.02 -0.16 11 1 -0.31 0.08 -0.20 0.17 -0.05 0.11 -0.24 0.06 -0.15 12 1 -0.02 -0.35 0.14 0.01 0.18 -0.07 -0.02 -0.26 0.10 13 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 14 1 -0.02 0.00 0.01 0.39 0.03 -0.29 0.09 0.01 -0.07 15 1 0.00 -0.01 -0.02 0.04 0.31 0.38 0.01 0.08 0.10 16 1 0.03 -0.01 0.02 -0.40 0.10 -0.26 -0.10 0.03 -0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.9045 3157.0037 3157.1469 Red. masses -- 1.0333 1.1057 1.1057 Frc consts -- 5.7225 6.4928 6.4937 IR Inten -- 0.0461 0.0181 0.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 -0.03 0.02 0.02 -0.02 -0.04 2 1 -0.02 -0.17 -0.21 0.00 0.03 0.05 0.04 0.27 0.32 3 1 -0.22 -0.02 0.16 0.24 0.02 -0.17 -0.30 -0.03 0.21 4 1 0.02 0.25 -0.09 0.02 0.33 -0.12 0.01 0.04 -0.03 5 6 -0.02 0.00 0.02 0.01 0.03 0.02 -0.02 0.03 -0.02 6 1 0.02 0.31 -0.12 -0.01 -0.14 0.06 -0.03 -0.32 0.12 7 1 0.27 -0.07 0.18 -0.15 0.04 -0.09 0.24 -0.06 0.15 8 1 -0.03 -0.21 -0.25 -0.02 -0.21 -0.25 -0.01 -0.03 -0.04 9 6 0.00 -0.01 -0.02 0.05 0.01 -0.01 0.03 -0.03 0.02 10 1 -0.21 -0.02 0.15 -0.33 -0.03 0.25 -0.04 -0.01 0.04 11 1 0.22 -0.06 0.14 -0.23 0.06 -0.16 -0.33 0.08 -0.21 12 1 0.02 0.24 -0.09 0.00 -0.12 0.04 0.03 0.32 -0.12 13 6 0.00 0.02 -0.01 -0.04 -0.01 -0.04 -0.02 0.01 0.03 14 1 -0.23 -0.02 0.17 0.09 0.01 -0.08 0.27 0.03 -0.19 15 1 -0.02 -0.18 -0.22 0.02 0.23 0.27 -0.03 -0.19 -0.22 16 1 0.23 -0.06 0.15 0.38 -0.10 0.24 0.03 -0.01 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.4449 3157.5003 3157.8545 Red. masses -- 1.1039 1.1038 1.1038 Frc consts -- 6.4841 6.4838 6.4853 IR Inten -- 0.0143 0.0505 0.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 -0.03 0.00 0.05 0.01 0.00 -0.01 2 1 0.04 0.29 0.36 -0.03 -0.18 -0.21 0.01 0.04 0.04 3 1 0.05 -0.01 -0.04 0.38 0.04 -0.27 -0.09 -0.01 0.06 4 1 0.03 0.50 -0.19 0.01 0.18 -0.06 0.00 -0.05 0.02 5 6 0.00 0.02 0.01 -0.03 0.00 -0.04 0.01 -0.05 0.00 6 1 -0.01 -0.15 0.06 -0.02 -0.13 0.04 0.03 0.40 -0.16 7 1 -0.01 0.01 -0.01 0.38 -0.10 0.24 -0.12 0.02 -0.08 8 1 -0.01 -0.11 -0.14 0.02 0.21 0.25 0.02 0.18 0.23 9 6 -0.03 0.03 -0.02 0.04 0.00 0.00 0.03 0.03 -0.03 10 1 0.04 0.01 -0.03 -0.24 -0.02 0.18 -0.31 -0.02 0.23 11 1 0.32 -0.08 0.21 -0.22 0.06 -0.15 0.01 0.00 0.00 12 1 -0.03 -0.32 0.12 0.00 -0.03 0.01 -0.02 -0.38 0.14 13 6 0.03 0.01 0.02 0.03 0.01 0.02 -0.03 0.02 0.04 14 1 -0.08 -0.01 0.07 -0.10 -0.01 0.08 0.38 0.04 -0.27 15 1 -0.01 -0.14 -0.16 -0.01 -0.12 -0.14 -0.04 -0.24 -0.28 16 1 -0.26 0.07 -0.16 -0.26 0.07 -0.17 0.07 -0.02 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.3571 3159.5457 3159.6157 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4959 6.4967 6.4971 IR Inten -- 3.6690 3.6982 3.6509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.03 -0.02 0.04 0.00 -0.04 -0.02 2 1 -0.01 -0.07 -0.09 -0.02 -0.08 -0.09 0.03 0.25 0.30 3 1 0.06 0.01 -0.04 0.36 0.03 -0.26 -0.05 -0.01 0.03 4 1 0.00 -0.06 0.03 0.01 0.30 -0.11 0.02 0.30 -0.12 5 6 -0.03 0.02 -0.04 0.01 -0.02 0.02 -0.02 -0.06 -0.03 6 1 -0.03 -0.30 0.11 0.02 0.18 -0.07 0.02 0.35 -0.14 7 1 0.40 -0.10 0.25 -0.17 0.04 -0.10 0.14 -0.05 0.08 8 1 0.01 0.11 0.12 0.00 -0.02 -0.02 0.04 0.35 0.43 9 6 -0.04 0.02 -0.02 -0.03 -0.03 0.03 0.00 -0.01 0.01 10 1 0.16 0.02 -0.13 0.35 0.03 -0.26 0.08 0.01 -0.06 11 1 0.36 -0.09 0.23 0.01 -0.01 0.02 -0.04 0.01 -0.02 12 1 -0.02 -0.22 0.08 0.02 0.38 -0.14 0.01 0.16 -0.06 13 6 -0.05 0.00 -0.01 -0.03 0.01 0.03 0.00 -0.02 -0.04 14 1 0.26 0.03 -0.20 0.31 0.04 -0.23 -0.15 -0.02 0.10 15 1 0.00 0.07 0.08 -0.03 -0.19 -0.22 0.03 0.24 0.29 16 1 0.36 -0.10 0.24 0.07 -0.02 0.05 0.15 -0.04 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.55045 545.56674 545.57809 X 1.00000 -0.00189 0.00069 Y 0.00190 0.99968 -0.02518 Z -0.00065 0.02518 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30811 3.30801 3.30794 Zero-point vibrational energy 400911.2 (Joules/Mol) 95.82008 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.72 276.64 277.69 279.21 318.18 (Kelvin) 318.42 385.90 387.02 388.85 882.99 1083.02 1085.45 1086.85 1180.23 1182.04 1183.70 1397.85 1398.68 1456.62 1457.34 1457.84 1955.18 1956.83 1959.68 1997.41 2090.94 2091.53 2092.29 2101.99 2102.74 2129.73 2131.04 2131.47 4407.89 4408.13 4408.40 4411.15 4542.22 4542.42 4542.85 4542.93 4543.44 4545.60 4545.88 4545.98 Zero-point correction= 0.152699 (Hartree/Particle) Thermal correction to Energy= 0.161231 Thermal correction to Enthalpy= 0.162175 Thermal correction to Gibbs Free Energy= 0.121158 Sum of electronic and zero-point Energies= -500.674307 Sum of electronic and thermal Energies= -500.665776 Sum of electronic and thermal Enthalpies= -500.664831 Sum of electronic and thermal Free Energies= -500.705848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.174 30.310 86.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.396 24.348 20.301 Vibration 1 0.620 1.896 2.595 Vibration 2 0.634 1.851 2.206 Vibration 3 0.635 1.850 2.199 Vibration 4 0.635 1.848 2.189 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.732 1.608 Vibration 8 0.673 1.730 1.603 Vibration 9 0.674 1.728 1.595 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.186855D-55 -55.728496 -128.319604 Total V=0 0.322128D+15 14.508028 33.405970 Vib (Bot) 0.379216D-68 -68.421114 -157.545436 Vib (Bot) 1 0.129584D+01 0.112552 0.259161 Vib (Bot) 2 0.104003D+01 0.017045 0.039248 Vib (Bot) 3 0.103584D+01 0.015294 0.035216 Vib (Bot) 4 0.102980D+01 0.012754 0.029367 Vib (Bot) 5 0.894025D+00 -0.048650 -0.112021 Vib (Bot) 6 0.893270D+00 -0.049017 -0.112866 Vib (Bot) 7 0.721198D+00 -0.141945 -0.326842 Vib (Bot) 8 0.718841D+00 -0.143367 -0.330116 Vib (Bot) 9 0.714990D+00 -0.145700 -0.335486 Vib (Bot) 10 0.239869D+00 -0.620026 -1.427663 Vib (V=0) 0.653748D+02 1.815410 4.180137 Vib (V=0) 1 0.188896D+01 0.276222 0.636026 Vib (V=0) 2 0.165398D+01 0.218529 0.503182 Vib (V=0) 3 0.165020D+01 0.217538 0.500900 Vib (V=0) 4 0.164477D+01 0.216105 0.497599 Vib (V=0) 5 0.152434D+01 0.183083 0.421564 Vib (V=0) 6 0.152369D+01 0.182895 0.421132 Vib (V=0) 7 0.137757D+01 0.139113 0.320320 Vib (V=0) 8 0.137563D+01 0.138502 0.318913 Vib (V=0) 9 0.137247D+01 0.137504 0.316615 Vib (V=0) 10 0.105456D+01 0.023071 0.053124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144250D+06 5.159116 11.879304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079857 0.000009492 0.000083229 2 1 0.000023367 -0.000016731 -0.000017937 3 1 -0.000044541 0.000006391 0.000012711 4 1 -0.000023602 0.000021790 0.000018433 5 6 0.000020386 -0.000014828 0.000036063 6 1 0.000020890 0.000031792 0.000045503 7 1 0.000052340 -0.000017896 0.000002335 8 1 0.000025401 -0.000015496 0.000052668 9 6 0.000073790 -0.000003940 0.000008128 10 1 -0.000019959 0.000054982 -0.000074412 11 1 -0.000003414 -0.000039516 0.000028631 12 1 0.000016469 0.000018130 0.000013621 13 6 -0.000009871 -0.000026567 0.000006466 14 1 -0.000023753 -0.000024892 -0.000003497 15 1 0.000005127 -0.000029281 0.000005526 16 1 0.000024354 -0.000024596 -0.000036960 17 15 -0.000057126 0.000071165 -0.000180509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180509 RMS 0.000043017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00148 0.00148 0.00150 0.00415 Eigenvalues --- 0.00416 0.00708 0.00714 0.00721 0.03861 Eigenvalues --- 0.03868 0.03877 0.03915 0.05220 0.05228 Eigenvalues --- 0.05235 0.06181 0.06185 0.09882 0.09889 Eigenvalues --- 0.09894 0.10163 0.10173 0.10180 0.11144 Eigenvalues --- 0.11149 0.15957 0.15984 0.16006 0.20322 Eigenvalues --- 0.35652 0.35747 0.35782 0.56644 0.64801 Eigenvalues --- 0.64925 0.65028 0.72703 0.72720 0.72741 Eigenvalues --- 0.83447 0.83521 0.83541 0.86504 0.86513 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- first point. TrRot= -0.000290 0.000148 -0.000226 -0.065408 0.000075 0.065397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.82393 -0.00008 0.00000 -0.00149 -0.00193 2.82200 Y1 -0.72366 0.00001 0.00000 -0.00126 -0.00113 -0.72479 Z1 -1.81311 0.00008 0.00000 0.00086 0.00042 -1.81269 X2 3.00306 0.00002 0.00000 0.00239 0.00185 3.00491 Y2 0.59430 -0.00002 0.00000 -0.00285 -0.00272 0.59158 Z2 -3.39417 -0.00002 0.00000 0.00000 -0.00045 -3.39462 X3 4.49496 -0.00004 0.00000 -0.00304 -0.00338 4.49158 Y3 -0.56091 0.00001 0.00000 -0.00247 -0.00237 -0.56328 Z3 -0.60895 0.00001 0.00000 0.00307 0.00251 -0.60645 X4 2.71221 -0.00002 0.00000 -0.00282 -0.00333 2.70888 Y4 -2.64982 0.00002 0.00000 -0.00168 -0.00155 -2.65137 Z4 -2.55218 0.00002 0.00000 0.00228 0.00184 -2.55034 X5 -2.76055 0.00002 0.00000 -0.00148 -0.00192 -2.76247 Y5 -0.27711 -0.00001 0.00000 0.00117 0.00136 -0.27575 Z5 -2.02190 0.00004 0.00000 0.00011 0.00009 -2.02181 X6 -2.90128 0.00002 0.00000 -0.00126 -0.00178 -2.90307 Y6 -2.20092 0.00003 0.00000 0.00152 0.00172 -2.19921 Z6 -2.76219 0.00005 0.00000 -0.00041 -0.00043 -2.76262 X7 -4.46931 0.00005 0.00000 -0.00082 -0.00118 -4.47049 Y7 0.15574 -0.00002 0.00000 0.00042 0.00062 0.15637 Z7 -0.94412 0.00000 0.00000 0.00119 0.00130 -0.94282 X8 -2.61043 0.00003 0.00000 -0.00187 -0.00241 -2.61284 Y8 1.04329 -0.00002 0.00000 0.00207 0.00227 1.04555 Z8 -3.60393 0.00005 0.00000 0.00098 0.00095 -3.60297 X9 -0.27406 0.00007 0.00000 0.00277 0.00265 -0.27140 Y9 -2.20261 0.00000 0.00000 0.00057 0.00071 -2.20190 Z9 2.61887 0.00001 0.00000 -0.00111 -0.00133 2.61755 X10 1.38260 -0.00002 0.00000 0.00210 0.00207 1.38468 Y10 -2.04992 0.00005 0.00000 0.00820 0.00831 -2.04160 Z10 3.84403 -0.00007 0.00000 -0.00139 -0.00173 3.84230 X11 -1.96837 0.00000 0.00000 0.00095 0.00092 -1.96745 Y11 -1.77760 -0.00004 0.00000 -0.00638 -0.00623 -1.78383 Z11 3.72226 0.00003 0.00000 -0.00123 -0.00132 3.72094 X12 -0.40511 0.00002 0.00000 0.01111 0.01092 -0.39419 Y12 -4.13611 0.00002 0.00000 -0.00018 -0.00004 -4.13615 Z12 1.90245 0.00001 0.00000 -0.00042 -0.00064 1.90182 X13 0.21070 -0.00001 0.00000 -0.00027 -0.00044 0.21026 Y13 3.20339 -0.00003 0.00000 -0.00028 -0.00015 3.20324 Z13 1.21619 0.00001 0.00000 -0.00002 -0.00024 1.21595 X14 1.86824 -0.00002 0.00000 -0.00582 -0.00589 1.86236 Y14 3.38611 -0.00002 0.00000 -0.00485 -0.00474 3.38137 Z14 2.43602 0.00000 0.00000 0.00809 0.00774 2.44376 X15 0.37653 0.00001 0.00000 0.01042 0.01016 0.38669 Y15 4.54166 -0.00003 0.00000 -0.00029 -0.00014 4.54152 Z15 -0.34917 0.00001 0.00000 0.00122 0.00098 -0.34819 X16 -1.48287 0.00002 0.00000 -0.00446 -0.00454 -1.48741 Y16 3.65445 -0.00002 0.00000 0.00301 0.00316 3.65761 Z16 2.31040 -0.00004 0.00000 -0.00810 -0.00820 2.30220 X17 -0.00002 -0.00006 0.00000 -0.00148 -0.00177 -0.00179 Y17 -0.00002 0.00007 0.00000 0.00077 0.00092 0.00090 Z17 -0.00005 -0.00018 0.00000 -0.00126 -0.00148 -0.00154 Item Value Threshold Converged? 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,0.00005713,-0.00007116,0.00018051|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 22:56:55 2018.