Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1380. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\im915\2ndyearlab\project\phospgorus\P_opt_new_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) scf=qc geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,8=3,38=5,98=1/8; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.24226 1.44355 1.07593 H -0.69158 1.68604 1.59025 H 1.01333 1.22827 1.8206 H 0.55418 2.30501 0.47928 C 1.55822 -0.3916 -0.84786 H 1.42093 -1.26 -1.49781 H 1.87683 0.46034 -1.45456 H 2.33612 -0.61622 -0.11314 C -0.51762 -1.42313 1.00348 H -1.4545 -1.19484 1.51878 H -0.6673 -2.29632 0.36275 H 0.25028 -1.6543 1.74665 C -1.28288 0.37117 -1.23154 H -2.2246 0.60789 -0.72902 H -0.97901 1.22724 -1.83999 H -1.43481 -0.49315 -1.88368 P 0.00001 0.00001 -0.00001 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 0.242264 1.443551 1.075930 2 1 0 -0.691584 1.686042 1.590249 3 1 0 1.013325 1.228273 1.820595 4 1 0 0.554179 2.305012 0.479278 5 6 0 1.558222 -0.391603 -0.847860 6 1 0 1.420926 -1.260004 -1.497808 7 1 0 1.876834 0.460341 -1.454561 8 1 0 2.336122 -0.616220 -0.113144 9 6 0 -0.517620 -1.423130 1.003479 10 1 0 -1.454501 -1.194840 1.518777 11 1 0 -0.667297 -2.296320 0.362750 12 1 0 0.250277 -1.654301 1.746649 13 6 0 -1.282875 0.371166 -1.231542 14 1 0 -2.224599 0.607887 -0.729023 15 1 0 -0.979008 1.227237 -1.839992 16 1 0 -1.434809 -0.493147 -1.883683 17 15 0 0.000013 0.000009 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093343 0.000000 3 H 1.093346 1.780260 0.000000 4 H 1.093343 1.780254 1.780257 0.000000 5 C 2.966564 3.914411 3.168843 3.168774 0.000000 6 H 3.914407 4.762140 4.167668 4.167668 1.093345 7 H 3.168897 4.167731 3.473041 2.981939 1.093347 8 H 3.168721 4.167609 2.981827 3.472734 1.093338 9 C 2.966569 3.168835 3.168818 3.914407 2.966585 10 H 3.168001 2.981045 3.471705 4.167051 3.914417 11 H 3.914404 4.167319 4.168040 4.762125 3.169615 12 H 3.169640 3.474112 2.982774 4.168302 3.168060 13 C 2.966561 3.168758 3.914423 3.168822 2.966624 14 H 3.168849 2.981875 4.167683 3.473015 3.914440 15 H 3.168738 3.472703 4.167648 2.981824 3.168991 16 H 3.914420 4.167667 4.762176 4.167655 3.168829 17 P 1.816629 2.418663 2.418683 2.418647 1.816653 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780263 1.780261 0.000000 9 C 3.168755 3.914439 3.168879 0.000000 10 H 4.167987 4.762159 4.167348 1.093341 0.000000 11 H 2.982667 4.168261 3.474153 1.093342 1.780266 12 H 3.471655 4.167151 2.981139 1.093347 1.780252 13 C 3.168936 3.168825 3.914446 2.966552 3.169556 14 H 4.167721 4.167725 4.762134 3.168654 2.982529 15 H 3.473203 2.982033 4.167784 3.914416 4.168199 16 H 2.981978 3.472789 4.167718 3.168881 3.474118 17 P 2.418684 2.418695 2.418666 1.816660 2.418674 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 C 3.167994 3.914421 0.000000 14 H 3.471538 4.167908 1.093346 0.000000 15 H 4.167096 4.762184 1.093345 1.780265 0.000000 16 H 2.981102 4.167386 1.093348 1.780248 1.780277 17 P 2.418682 2.418715 1.816655 2.418652 2.418700 16 17 16 H 0.000000 17 P 2.418708 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240621 1.445583 -1.073568 2 1 0 0.693874 1.688720 -1.586405 3 1 0 -1.010919 1.231900 -1.819481 4 1 0 -0.552935 2.306053 -0.475696 5 6 0 -1.559285 -0.392663 0.845411 6 1 0 -1.422981 -1.262288 1.493929 7 1 0 -1.878310 0.458274 1.453308 8 1 0 -2.336436 -0.615700 0.109422 9 6 0 0.518298 -1.421461 -1.005492 10 1 0 1.455823 -1.192524 -1.519331 11 1 0 0.666993 -2.295863 -0.366188 12 1 0 -0.248842 -1.651040 -1.749936 13 6 0 1.281618 0.368525 1.233643 14 1 0 2.223973 0.605869 0.732604 15 1 0 0.977337 1.223581 1.843312 16 1 0 1.432559 -0.497021 1.884377 17 15 0 -0.000013 0.000009 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080893 3.3080242 3.3079881 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 262.6449490878 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48869448. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.00D-02 DF= -6.71D-04 DXR= 4.76D-02 DFR= 2.26D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-05 Max=5.56D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-05 Max=2.51D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.18D-07 Max=9.15D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.11D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.39D-09 Max=1.91D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.00D-09 Max=8.82D-09 NDo= 1 Linear equations converged to 7.550D-09 7.550D-08 after 6 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.11D-04 DF= -5.68D-14 DXR= 1.11D-04 DFR= 1.51D-08 which will be used. SCF Done: E(RB3LYP) = -500.827013168 a.u. after 6 cycles Convg = 0.5213D-06 20 Fock formations. S**2 = 0.0000 -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 0.10538439D+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=48719979. 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 2.23D+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 2.75D-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 5.19D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.16D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.45D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 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 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10151 -0.05116 Alpha virt. eigenvalues -- -0.04130 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43580 0.43581 0.43581 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46746 0.47402 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57683 0.57684 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71607 0.71608 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81600 0.81601 1.09556 Alpha virt. eigenvalues -- 1.09558 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23851 1.30713 1.30714 1.50563 1.50564 Alpha virt. eigenvalues -- 1.50566 1.75089 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88009 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93270 1.93270 1.93270 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14669 2.14670 2.14670 Alpha virt. eigenvalues -- 2.19083 2.19084 2.19084 2.19385 2.19385 Alpha virt. eigenvalues -- 2.41972 2.47516 2.47517 2.47517 2.61125 Alpha virt. eigenvalues -- 2.61125 2.65356 2.65356 2.65356 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95806 3.00634 3.00635 Alpha virt. eigenvalues -- 3.00635 3.22453 3.22453 3.22453 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25156 3.25156 3.25157 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27333 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 1 1 C 1S 0.00000 -0.16966 -0.38907 -0.70119 0.56044 2 2S 0.00007 -0.00852 -0.01959 -0.03536 0.02853 3 2PX 0.00001 -0.00005 0.00001 -0.00005 0.00003 4 2PY -0.00007 0.00004 0.00013 0.00026 -0.00016 5 2PZ 0.00005 -0.00007 -0.00013 -0.00016 0.00013 6 3S 0.00069 0.00241 0.00591 0.01097 -0.01062 7 3PX -0.00001 0.00015 -0.00009 0.00014 -0.00032 8 3PY 0.00006 0.00011 -0.00018 -0.00072 0.00188 9 3PZ -0.00004 0.00007 0.00028 0.00039 -0.00143 10 4XX 0.00002 0.00152 0.00351 0.00630 -0.00500 11 4YY -0.00011 0.00158 0.00358 0.00641 -0.00521 12 4ZZ -0.00005 0.00152 0.00351 0.00640 -0.00510 13 4XY 0.00003 0.00002 -0.00004 -0.00002 0.00004 14 4XZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 15 4YZ 0.00011 -0.00001 -0.00004 -0.00013 0.00018 16 2 H 1S -0.00007 0.00005 0.00003 0.00010 -0.00001 17 2S -0.00033 -0.00079 -0.00042 -0.00169 0.00062 18 3PX 0.00002 -0.00003 -0.00009 -0.00014 0.00014 19 3PY 0.00002 0.00002 -0.00005 0.00002 0.00003 20 3PZ -0.00002 -0.00004 0.00006 0.00005 -0.00006 21 3 H 1S -0.00007 0.00000 0.00006 0.00010 0.00000 22 2S -0.00033 0.00014 -0.00093 -0.00169 0.00055 23 3PX -0.00002 0.00005 0.00008 0.00009 -0.00011 24 3PY 0.00001 -0.00003 0.00003 0.00008 -0.00004 25 3PZ -0.00003 0.00008 0.00002 0.00008 -0.00010 26 4 H 1S -0.00007 0.00004 0.00008 0.00008 -0.00001 27 2S -0.00033 -0.00068 -0.00133 -0.00116 0.00069 28 3PX -0.00001 -0.00003 0.00003 0.00005 -0.00004 29 3PY 0.00004 0.00000 0.00001 -0.00014 0.00010 30 3PZ 0.00001 -0.00004 -0.00008 -0.00010 0.00010 31 5 C 1S 0.00000 -0.31786 0.81634 -0.00254 0.46739 32 2S 0.00007 -0.01599 0.04119 -0.00013 0.02384 33 2PX 0.00008 -0.00014 0.00030 -0.00001 0.00015 34 2PY 0.00002 -0.00004 0.00007 0.00005 0.00004 35 2PZ -0.00004 0.00003 -0.00019 0.00000 -0.00007 36 3S 0.00069 0.00473 -0.01294 0.00004 -0.00916 37 3PX -0.00006 0.00021 -0.00092 0.00006 -0.00197 38 3PY -0.00002 0.00006 -0.00023 -0.00020 -0.00050 39 3PZ 0.00003 0.00009 0.00060 0.00000 0.00103 40 4XX -0.00013 0.00288 -0.00754 0.00000 -0.00437 41 4YY 0.00001 0.00286 -0.00734 0.00004 -0.00417 42 4ZZ -0.00002 0.00291 -0.00737 0.00002 -0.00423 43 4XY -0.00004 0.00001 -0.00006 0.00004 -0.00006 44 4XZ 0.00009 -0.00006 0.00011 0.00001 0.00015 45 4YZ 0.00002 -0.00002 0.00003 -0.00003 0.00004 46 6 H 1S -0.00007 0.00007 -0.00010 0.00003 0.00000 47 2S -0.00033 -0.00103 0.00157 -0.00053 0.00047 48 3PX -0.00001 -0.00006 0.00005 -0.00004 0.00003 49 3PY -0.00003 0.00002 -0.00016 -0.00002 -0.00010 50 3PZ 0.00003 -0.00003 0.00009 0.00005 0.00008 51 7 H 1S -0.00007 0.00007 -0.00010 -0.00003 0.00000 52 2S -0.00033 -0.00103 0.00157 0.00053 0.00047 53 3PX -0.00002 -0.00004 -0.00004 0.00005 -0.00002 54 3PY 0.00002 -0.00005 0.00017 0.00000 0.00011 55 3PZ 0.00002 -0.00003 0.00009 -0.00005 0.00007 56 8 H 1S -0.00007 0.00002 -0.00012 0.00000 0.00001 57 2S -0.00033 -0.00022 0.00197 -0.00001 0.00032 58 3PX -0.00004 0.00010 -0.00006 -0.00001 -0.00010 59 3PY -0.00001 0.00003 -0.00002 0.00003 -0.00003 60 3PZ -0.00001 0.00005 -0.00016 0.00000 -0.00009 61 9 C 1S 0.00000 -0.16916 -0.38493 0.70300 0.56118 62 2S 0.00007 -0.00850 -0.01939 0.03545 0.02857 63 2PX -0.00003 -0.00002 0.00007 -0.00009 -0.00006 64 2PY 0.00007 -0.00006 -0.00011 0.00026 0.00016 65 2PZ 0.00005 -0.00007 -0.00012 0.00015 0.00012 66 3S 0.00069 0.00241 0.00585 -0.01099 -0.01063 67 3PX 0.00002 0.00018 -0.00017 0.00024 0.00067 68 3PY -0.00006 -0.00002 0.00012 -0.00071 -0.00186 69 3PZ -0.00004 0.00007 0.00027 -0.00036 -0.00134 70 4XX 0.00001 0.00155 0.00346 -0.00633 -0.00503 71 4YY -0.00010 0.00154 0.00356 -0.00642 -0.00521 72 4ZZ -0.00004 0.00151 0.00346 -0.00640 -0.00509 73 4XY 0.00005 -0.00004 -0.00002 0.00005 0.00009 74 4XZ 0.00004 -0.00003 0.00000 0.00005 0.00006 75 4YZ -0.00010 0.00000 0.00005 -0.00012 -0.00016 76 10 H 1S -0.00007 0.00005 0.00003 -0.00010 -0.00001 77 2S -0.00033 -0.00079 -0.00041 0.00169 0.00062 78 3PX 0.00003 -0.00002 -0.00011 0.00011 0.00013 79 3PY -0.00001 -0.00003 0.00000 0.00009 0.00004 80 3PZ -0.00002 -0.00004 0.00006 -0.00005 -0.00006 81 11 H 1S 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0.51535 52 2S 0.27861 53 3PX 0.00314 54 3PY 0.00551 55 3PZ 0.00417 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00566 59 3PY 0.00251 60 3PZ 0.00465 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.73181 64 2PY 0.68902 65 2PZ 0.71367 66 3S 0.69096 67 3PX 0.36473 68 3PY 0.31573 69 3PZ 0.34397 70 4XX -0.00901 71 4YY -0.00799 72 4ZZ -0.01097 73 4XY 0.00230 74 4XZ 0.00705 75 4YZ 0.00713 76 10 H 1S 0.51535 77 2S 0.27861 78 3PX 0.00647 79 3PY 0.00263 80 3PZ 0.00372 81 11 H 1S 0.51535 82 2S 0.27861 83 3PX 0.00239 84 3PY 0.00636 85 3PZ 0.00407 86 12 H 1S 0.51535 87 2S 0.27861 88 3PX 0.00488 89 3PY 0.00282 90 3PZ 0.00513 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.69825 94 2PY 0.73505 95 2PZ 0.70120 96 3S 0.69096 97 3PX 0.32630 98 3PY 0.36845 99 3PZ 0.32968 100 4XX -0.00818 101 4YY -0.00917 102 4ZZ -0.01061 103 4XY 0.00240 104 4XZ 0.00695 105 4YZ 0.00713 106 14 H 1S 0.51535 107 2S 0.27861 108 3PX 0.00688 109 3PY 0.00254 110 3PZ 0.00341 111 15 H 1S 0.51535 112 2S 0.27861 113 3PX 0.00276 114 3PY 0.00572 115 3PZ 0.00435 116 16 H 1S 0.51535 117 2S 0.27861 118 3PX 0.00260 119 3PY 0.00563 120 3PZ 0.00460 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21068 127 3PX 0.79618 128 3PY 0.79618 129 3PZ 0.79618 130 4S 0.14943 131 4PX 0.13204 132 4PY 0.13204 133 4PZ 0.13204 134 5XX 0.01502 135 5YY 0.01430 136 5ZZ 0.00191 137 5XY 0.03086 138 5XZ 0.05563 139 5YZ 0.05707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135788 0.377501 0.377503 0.377502 -0.032237 0.001666 2 H 0.377501 0.484074 -0.016370 -0.016370 0.001666 -0.000029 3 H 0.377503 -0.016370 0.484071 -0.016370 -0.001792 0.000006 4 H 0.377502 -0.016370 -0.016370 0.484075 -0.001792 0.000006 5 C -0.032237 0.001666 -0.001792 -0.001792 5.135788 0.377503 6 H 0.001666 -0.000029 0.000006 0.000006 0.377503 0.484073 7 H -0.001792 0.000006 -0.000137 0.000784 0.377501 -0.016370 8 H -0.001792 0.000006 0.000784 -0.000137 0.377501 -0.016369 9 C -0.032236 -0.001794 -0.001790 0.001666 -0.032236 -0.001791 10 H -0.001797 0.000786 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000006 0.000006 -0.000029 -0.001787 0.000783 12 H -0.001787 -0.000137 0.000782 0.000005 -0.001796 -0.000138 13 C -0.032235 -0.001792 0.001666 -0.001793 -0.032233 -0.001791 14 H -0.001792 0.000784 0.000006 -0.000137 0.001666 0.000006 15 H -0.001792 -0.000137 0.000006 0.000784 -0.001792 -0.000137 16 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000784 17 P 0.345243 -0.021422 -0.021425 -0.021425 0.345243 -0.021425 7 8 9 10 11 12 1 C -0.001792 -0.001792 -0.032236 -0.001797 0.001666 -0.001787 2 H 0.000006 0.000006 -0.001794 0.000786 0.000006 -0.000137 3 H -0.000137 0.000784 -0.001790 -0.000138 0.000006 0.000782 4 H 0.000784 -0.000137 0.001666 0.000006 -0.000029 0.000005 5 C 0.377501 0.377501 -0.032236 0.001666 -0.001787 -0.001796 6 H -0.016370 -0.016369 -0.001791 0.000006 0.000783 -0.000138 7 H 0.484074 -0.016370 0.001666 -0.000029 0.000005 0.000006 8 H -0.016370 0.484072 -0.001793 0.000006 -0.000137 0.000786 9 C 0.001666 -0.001793 5.135794 0.377500 0.377501 0.377502 10 H -0.000029 0.000006 0.377500 0.484076 -0.016369 -0.016370 11 H 0.000005 -0.000137 0.377501 -0.016369 0.484073 -0.016370 12 H 0.000006 0.000786 0.377502 -0.016370 -0.016370 0.484071 13 C -0.001791 0.001666 -0.032236 -0.001788 -0.001797 0.001666 14 H 0.000006 -0.000029 -0.001791 0.000783 -0.000138 0.000006 15 H 0.000784 0.000006 0.001666 0.000005 0.000006 -0.000029 16 H -0.000137 0.000006 -0.001793 -0.000137 0.000786 0.000006 17 P -0.021423 -0.021422 0.345248 -0.021423 -0.021424 -0.021422 13 14 15 16 17 1 C -0.032235 -0.001792 -0.001792 0.001666 0.345243 2 H -0.001792 0.000784 -0.000137 0.000006 -0.021422 3 H 0.001666 0.000006 0.000006 -0.000029 -0.021425 4 H -0.001793 -0.000137 0.000784 0.000006 -0.021425 5 C -0.032233 0.001666 -0.001792 -0.001792 0.345243 6 H -0.001791 0.000006 -0.000137 0.000784 -0.021425 7 H -0.001791 0.000006 0.000784 -0.000137 -0.021423 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021422 9 C -0.032236 -0.001791 0.001666 -0.001793 0.345248 10 H -0.001788 0.000783 0.000005 -0.000137 -0.021423 11 H -0.001797 -0.000138 0.000006 0.000786 -0.021424 12 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 13 C 5.135788 0.377499 0.377501 0.377502 0.345247 14 H 0.377499 0.484079 -0.016370 -0.016371 -0.021425 15 H 0.377501 -0.016370 0.484072 -0.016369 -0.021424 16 H 0.377502 -0.016371 -0.016369 0.484069 -0.021421 17 P 0.345247 -0.021425 -0.021424 -0.021421 13.150425 Mulliken charges: 1 1 C -0.511074 2 H 0.193217 3 H 0.193222 4 H 0.193219 5 C -0.511077 6 H 0.193220 7 H 0.193219 8 H 0.193219 9 C -0.511083 10 H 0.193218 11 H 0.193220 12 H 0.193220 13 C -0.511077 14 H 0.193220 15 H 0.193220 16 H 0.193220 17 P 0.725676 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068584 5 C 0.068582 9 C 0.068576 13 C 0.068583 17 P 0.725676 APT charges: 1 1 C -0.269525 2 H 0.068790 3 H 0.068807 4 H 0.068796 5 C -0.269499 6 H 0.068801 7 H 0.068798 8 H 0.068788 9 C -0.269511 10 H 0.068789 11 H 0.068796 12 H 0.068797 13 C -0.269523 14 H 0.068798 15 H 0.068796 16 H 0.068795 17 P 1.252506 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063133 5 C -0.063112 9 C -0.063129 13 C -0.063133 17 P 1.252506 Electronic spatial extent (au): = 603.2636 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2617 YY= -31.2620 ZZ= -31.2620 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6773 YYY= 0.0607 ZZZ= 0.0992 XYY= 0.2071 XXY= -0.2807 XXZ= 1.6182 XZZ= 0.4698 YZZ= 0.2200 YYZ= -1.7173 XYZ= 0.9539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.5226 YYYY= -237.9830 ZZZZ= -246.0844 XXXY= 5.0090 XXXZ= -1.7896 YYYX= -5.0357 YYYZ= -0.8393 ZZZX= 3.0121 ZZZY= 0.2686 XXYY= -83.1607 XXZZ= -75.0518 YYZZ= -74.5822 XXYZ= 0.5704 YYXZ= -1.2216 ZZXY= 0.0264 N-N= 2.626449490878D+02 E-N=-1.693505651185D+03 KE= 4.978518364663D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342896 106.043711 2 O -10.376141 15.881663 3 O -10.376140 15.881657 4 O -10.376139 15.881649 5 O -10.376134 15.882439 6 O -6.808295 15.682480 7 O -4.969839 14.704896 8 O -4.969839 14.704895 9 O -4.969839 14.704895 10 O -0.992652 1.499281 11 O -0.890810 1.374067 12 O -0.890809 1.374058 13 O -0.890805 1.374062 14 O -0.733017 1.627683 15 O -0.633693 1.029707 16 O -0.633691 1.029711 17 O -0.633690 1.029710 18 O -0.602217 0.965615 19 O -0.602215 0.965622 20 O -0.578733 1.048069 21 O -0.578733 1.048069 22 O -0.578732 1.048067 23 O -0.539273 1.381307 24 O -0.539269 1.381301 25 O -0.539268 1.381305 26 V -0.110108 1.504345 27 V -0.110103 1.504310 28 V -0.110102 1.504322 29 V -0.101505 0.893253 30 V -0.051164 2.726179 31 V -0.041295 0.829259 32 V -0.041290 0.829265 33 V -0.038213 0.863071 34 V -0.038210 0.863061 35 V -0.038209 0.863064 36 V 0.006358 1.143396 37 V 0.006359 1.143395 38 V 0.006360 1.143411 39 V 0.025546 1.012216 40 V 0.025549 1.012220 41 V 0.025550 1.012225 42 V 0.197179 1.952382 43 V 0.197182 1.952391 44 V 0.197184 1.952371 45 V 0.247589 1.735106 46 V 0.247592 1.735111 47 V 0.296717 1.650370 48 V 0.435804 1.924926 49 V 0.435808 1.925002 50 V 0.435813 1.925005 51 V 0.467446 1.878482 52 V 0.467451 1.878518 53 V 0.467458 1.878554 54 V 0.474019 1.859168 55 V 0.569716 1.891062 56 V 0.569719 1.891065 57 V 0.576827 1.779362 58 V 0.576838 1.779376 59 V 0.576851 1.779374 60 V 0.685458 2.264841 61 V 0.685464 2.264895 62 V 0.685464 2.264858 63 V 0.697370 2.477576 64 V 0.697375 2.477567 65 V 0.697378 2.477564 66 V 0.711068 2.552007 67 V 0.716065 2.657665 68 V 0.716069 2.657676 69 V 0.716078 2.657670 70 V 0.741029 2.422010 71 V 0.741032 2.421999 72 V 0.816000 2.752171 73 V 0.816005 2.752167 74 V 0.816011 2.752201 75 V 1.095563 2.254435 76 V 1.095577 2.254454 77 V 1.095600 2.254479 78 V 1.228240 2.454464 79 V 1.228240 2.454466 80 V 1.228241 2.454465 81 V 1.238505 2.314958 82 V 1.307134 2.553845 83 V 1.307139 2.553854 84 V 1.505632 2.729074 85 V 1.505641 2.729083 86 V 1.505663 2.729111 87 V 1.750891 3.727774 88 V 1.852349 2.841535 89 V 1.852350 2.841536 90 V 1.852351 2.841537 91 V 1.853328 2.835614 92 V 1.874329 3.113421 93 V 1.874329 3.113422 94 V 1.880095 3.197292 95 V 1.880096 3.197292 96 V 1.880100 3.197297 97 V 1.932697 3.277247 98 V 1.932702 3.277252 99 V 1.932703 3.277248 100 V 1.965136 3.591029 101 V 1.965140 3.591050 102 V 1.965149 3.591076 103 V 2.146694 3.208353 104 V 2.146697 3.208356 105 V 2.146699 3.208356 106 V 2.190834 3.327582 107 V 2.190839 3.327595 108 V 2.190842 3.327606 109 V 2.193850 3.378836 110 V 2.193854 3.378841 111 V 2.419721 3.507112 112 V 2.475163 3.540526 113 V 2.475168 3.540527 114 V 2.475169 3.540535 115 V 2.611253 3.783788 116 V 2.611255 3.783788 117 V 2.653555 3.780485 118 V 2.653561 3.780492 119 V 2.653564 3.780494 120 V 2.673756 3.825194 121 V 2.673758 3.825197 122 V 2.673760 3.825199 123 V 2.958062 5.191377 124 V 3.006344 4.925512 125 V 3.006350 4.925520 126 V 3.006353 4.925527 127 V 3.224530 5.072980 128 V 3.224532 5.072985 129 V 3.224534 5.072987 130 V 3.243236 5.075850 131 V 3.243238 5.075857 132 V 3.251558 5.054990 133 V 3.251564 5.055004 134 V 3.251566 5.055004 135 V 3.349640 10.516144 136 V 4.262463 9.986859 137 V 4.273333 10.004937 138 V 4.273337 10.004948 139 V 4.273347 10.004965 Total kinetic energy from orbitals= 4.978518364663D+02 Exact polarizability: 60.534 0.000 60.534 0.000 0.000 60.534 Approx polarizability: 83.311 0.000 83.310 0.000 0.000 83.310 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 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 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.31565 -0.30318 6 C 1 px Ryd( 3p) 0.00090 0.50260 7 C 1 py Val( 2p) 1.24997 -0.33022 8 C 1 py Ryd( 3p) 0.00199 0.47803 9 C 1 pz Val( 2p) 1.28027 -0.31775 10 C 1 pz Ryd( 3p) 0.00149 0.48936 11 C 1 dxy Ryd( 3d) 0.00026 1.89339 12 C 1 dxz Ryd( 3d) 0.00068 2.29915 13 C 1 dyz Ryd( 3d) 0.00117 2.13632 14 C 1 dx2y2 Ryd( 3d) 0.00077 2.11600 15 C 1 dz2 Ryd( 3d) 0.00012 1.78211 16 H 2 S Val( 1S) 0.70113 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00025 2.64703 19 H 2 py Ryd( 2p) 0.00010 2.16023 20 H 2 pz Ryd( 2p) 0.00014 2.28839 21 H 3 S Val( 1S) 0.70112 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00019 2.48711 24 H 3 py Ryd( 2p) 0.00009 2.14721 25 H 3 pz Ryd( 2p) 0.00021 2.46133 26 H 4 S Val( 1S) 0.70113 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00007 2.19731 29 H 4 py Ryd( 2p) 0.00027 2.56428 30 H 4 pz Ryd( 2p) 0.00014 2.33407 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 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.23891 -0.33476 36 C 5 px Ryd( 3p) 0.00218 0.47391 37 C 5 py Val( 2p) 1.31254 -0.30446 38 C 5 py Ryd( 3p) 0.00095 0.50142 39 C 5 pz Val( 2p) 1.29442 -0.31192 40 C 5 pz Ryd( 3p) 0.00125 0.49467 41 C 5 dxy Ryd( 3d) 0.00029 1.86783 42 C 5 dxz Ryd( 3d) 0.00097 2.15517 43 C 5 dyz Ryd( 3d) 0.00075 2.32722 44 C 5 dx2y2 Ryd( 3d) 0.00081 2.09001 45 C 5 dz2 Ryd( 3d) 0.00020 1.78674 46 H 6 S Val( 1S) 0.70113 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00009 2.12934 49 H 6 py Ryd( 2p) 0.00023 2.58248 50 H 6 pz Ryd( 2p) 0.00017 2.38383 51 H 7 S Val( 1S) 0.70113 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00012 2.18340 54 H 7 py Ryd( 2p) 0.00021 2.55842 55 H 7 pz Ryd( 2p) 0.00015 2.35381 56 H 8 S Val( 1S) 0.70113 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00025 2.48169 59 H 8 py Ryd( 2p) 0.00006 2.16875 60 H 8 pz Ryd( 2p) 0.00017 2.44522 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.30883 -0.30598 66 C 9 px Ryd( 3p) 0.00101 0.50004 67 C 9 py Val( 2p) 1.25220 -0.32929 68 C 9 py Ryd( 3p) 0.00195 0.47888 69 C 9 pz Val( 2p) 1.28484 -0.31586 70 C 9 pz Ryd( 3p) 0.00141 0.49107 71 C 9 dxy Ryd( 3d) 0.00038 1.86642 72 C 9 dxz Ryd( 3d) 0.00073 2.28624 73 C 9 dyz Ryd( 3d) 0.00109 2.16275 74 C 9 dx2y2 Ryd( 3d) 0.00068 2.12672 75 C 9 dz2 Ryd( 3d) 0.00013 1.78484 76 H 10 S Val( 1S) 0.70113 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00026 2.65417 79 H 10 py Ryd( 2p) 0.00009 2.15159 80 H 10 pz Ryd( 2p) 0.00013 2.28989 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) 0.00006 2.15161 84 H 11 py Ryd( 2p) 0.00028 2.57894 85 H 11 pz Ryd( 2p) 0.00015 2.36511 86 H 12 S Val( 1S) 0.70113 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00018 2.47797 89 H 12 py Ryd( 2p) 0.00010 2.15686 90 H 12 pz Ryd( 2p) 0.00020 2.46081 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.26441 -0.32426 96 C 13 px Ryd( 3p) 0.00175 0.48344 97 C 13 py Val( 2p) 1.31313 -0.30421 98 C 13 py Ryd( 3p) 0.00094 0.50167 99 C 13 pz Val( 2p) 1.26832 -0.32266 100 C 13 pz Ryd( 3p) 0.00169 0.48489 101 C 13 dxy Ryd( 3d) 0.00034 1.89658 102 C 13 dxz Ryd( 3d) 0.00119 2.11100 103 C 13 dyz Ryd( 3d) 0.00069 2.30206 104 C 13 dx2y2 Ryd( 3d) 0.00068 2.15195 105 C 13 dz2 Ryd( 3d) 0.00012 1.76536 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) 0.00030 2.65373 109 H 14 py Ryd( 2p) 0.00007 2.17274 110 H 14 pz Ryd( 2p) 0.00012 2.26918 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) 0.00009 2.17761 114 H 15 py Ryd( 2p) 0.00022 2.56777 115 H 15 pz Ryd( 2p) 0.00017 2.35025 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) 0.00008 2.14151 119 H 16 py Ryd( 2p) 0.00022 2.57330 120 H 16 pz Ryd( 2p) 0.00018 2.38081 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) 1.03715 -0.56899 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25235 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75046 -0.24749 128 P 17 px Ryd( 4p) 0.00056 0.22890 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 -0.24749 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.00627 0.71037 136 P 17 dxz Ryd( 3d) 0.01095 0.86573 137 P 17 dyz Ryd( 3d) 0.01123 0.87476 138 P 17 dx2y2 Ryd( 3d) 0.00966 0.82294 139 P 17 dz2 Ryd( 3d) 0.00484 0.66305 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06016 1.99942 5.05192 0.00882 7.06016 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06015 1.99942 5.05191 0.00882 7.06015 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 -1.06015 1.99942 5.05191 0.00882 7.06015 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 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 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66668 9.99814 3.28852 0.04665 13.33332 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09447 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90553 ( 99.8111% of 50) Natural Rydberg Basis 0.09447 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7430 -0.0050 0.1881 0.0175 -0.4036 -0.0123 0.0021 -0.0126 -0.0023 0.0149 -0.0062 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0173 -0.0072 0.0116 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 0.6109 0.0013 0.1747 -0.0185 0.5887 0.0118 -0.0095 -0.0160 -0.0068 -0.0060 -0.0007 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0150 -0.0015 -0.0160 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2472 -0.0023 0.6784 0.0162 0.4785 -0.0147 -0.0070 -0.0068 0.0158 -0.0077 0.0049 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0063 -0.0189 -0.0094 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 -0.1144 0.0021 0.6875 -0.0126 -0.5106 0.0094 0.0053 -0.0039 0.0237 0.0155 -0.0007 ( 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 0.1141 -0.0002 0.0000 -0.6852 0.0010 0.0000 0.5089 -0.0007 0.0169 -0.0125 0.0752 0.0492 -0.0022 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.1136 0.0197 0.6893 0.0030 -0.5121 -0.0091 0.0085 -0.0049 0.0158 0.0089 0.0020 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0002 -0.0172 0.0138 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2480 -0.0187 0.6771 -0.0067 0.4799 0.0092 -0.0037 -0.0035 0.0154 -0.0125 -0.0033 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0088 -0.0154 -0.0130 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 0.4988 -0.0070 0.0005 -0.6118 -0.0178 -0.1758 -0.0044 -0.5874 0.0121 0.0041 0.0159 0.0048 0.0065 0.0097 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0175 0.0049 0.0124 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 0.7416 -0.0136 0.1868 -0.0034 -0.4021 0.0074 0.0093 -0.0201 -0.0051 0.0174 -0.0051 ( 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 -0.7391 0.0011 0.0000 -0.1861 0.0003 0.0000 0.4007 -0.0006 0.0297 -0.0639 -0.0161 0.0552 -0.0162 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7428 0.0044 0.1867 -0.0182 -0.4046 -0.0114 0.0113 -0.0124 -0.0041 0.0097 -0.0061 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0187 -0.0018 0.0115 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 -0.1163 -0.0061 0.6895 0.0158 -0.5112 0.0139 0.0028 -0.0018 0.0172 0.0092 -0.0063 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0037 -0.0191 0.0103 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 0.6110 -0.0081 0.1774 0.0172 0.5878 0.0109 -0.0011 -0.0174 -0.0026 -0.0109 -0.0009 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0136 -0.0069 -0.0159 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 -0.2465 0.0045 0.6761 -0.0124 0.4782 -0.0088 -0.0112 -0.0079 0.0218 -0.0133 -0.0012 ( 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 0.2457 -0.0004 0.0000 -0.6738 0.0010 0.0000 -0.4766 0.0007 -0.0357 -0.0252 0.0692 -0.0424 -0.0037 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 0.7440 0.0139 0.1872 0.0041 -0.4021 0.0165 0.0057 -0.0162 -0.0039 0.0108 0.0020 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0201 -0.0051 0.0073 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 0.4988 -0.0070 0.0005 -0.2461 0.0166 0.6778 0.0028 0.4799 0.0141 -0.0123 -0.0059 0.0134 -0.0071 -0.0040 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0035 -0.0169 -0.0137 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 -0.1155 -0.0156 0.6887 -0.0065 -0.5126 -0.0140 -0.0004 -0.0014 0.0154 0.0135 0.0028 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0051 -0.0157 0.0145 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 0.6096 -0.0112 0.1753 -0.0032 0.5867 -0.0108 -0.0072 -0.0241 -0.0069 -0.0115 -0.0056 ( 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 -0.6075 0.0009 0.0000 -0.1747 0.0003 0.0000 -0.5848 0.0008 -0.0229 -0.0766 -0.0220 -0.0365 -0.0177 17. (1.99942) CR ( 1) C 1 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 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 0.0001 0.0000 -0.0002 0.0000 -0.0001 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 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0024 -0.0800 0.0146 0.4779 -0.0109 -0.3547 -0.0303 0.0224 -0.1355 -0.0886 0.0040 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 0.0070 0.9491 0.0007 0.0998 -0.0006 -0.0788 -0.1611 0.2252 0.0782 -0.0065 0.0161 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0038 0.0042 0.5712 0.0057 0.7685 0.0796 0.0900 -0.1132 0.1756 0.1581 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0038 0.0995 0.0226 -0.5982 -0.0168 0.4443 -0.0816 0.0606 -0.3642 -0.2384 0.0107 30. (0.00003) RY*( 5) C 1 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 31. (0.00001) RY*( 6) C 1 s( 0.35%)p10.45( 3.62%)d99.99( 96.03%) 32. (0.00001) RY*( 7) C 1 s( 0.15%)p39.14( 6.01%)d99.99( 93.84%) 33. (0.00000) RY*( 8) C 1 s( 82.05%)p 0.02( 1.57%)d 0.20( 16.38%) 34. (0.00001) RY*( 9) C 1 s( 4.64%)p 0.96( 4.45%)d19.57( 90.91%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 2.39%)d40.83( 97.61%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0810 -0.1703 0.1086 37. (0.00006) RY*( 2) H 2 s( 2.67%)p36.45( 97.33%) 38. (0.00006) RY*( 3) H 2 s( 1.89%)p51.95( 98.11%) 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 -0.0110 -0.1950 0.0960 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 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 0.0137 -0.1370 0.1685 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 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( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0158 -0.5151 -0.0040 -0.1300 0.0086 0.2800 0.0534 -0.1149 -0.0289 0.0995 -0.0292 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0016 -0.2178 0.0069 0.9319 0.0002 0.0314 0.1603 0.0666 -0.2186 -0.0720 0.0025 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0005 0.0000 -0.0033 -0.4408 -0.0006 -0.0745 -0.0063 -0.8468 -0.0838 -0.1877 -0.0646 -0.1603 0.1047 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0244 0.6453 -0.0061 0.1625 0.0132 -0.3498 0.1437 -0.3093 -0.0779 0.2672 -0.0783 52. (0.00002) RY*( 5) C 5 s( 19.62%)p 0.32( 6.33%)d 3.77( 74.05%) 53. (0.00001) RY*( 6) C 5 s( 2.35%)p 1.98( 4.67%)d39.53( 92.98%) 54. (0.00001) RY*( 7) C 5 s( 8.03%)p 0.67( 5.36%)d10.79( 86.62%) 55. (0.00001) RY*( 8) C 5 s( 1.28%)p 3.81( 4.88%)d73.27( 93.83%) 56. (0.00000) RY*( 9) C 5 s( 83.96%)p 0.02( 1.54%)d 0.17( 14.50%) 57. (0.00001) RY*(10) C 5 s( 0.33%)p 3.74( 1.23%)d99.99( 98.44%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.2053 0.0029 -0.0723 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1807 0.0958 -0.0744 63. (0.00006) RY*( 2) H 7 s( 3.11%)p31.20( 96.89%) 64. (0.00005) RY*( 3) H 7 s( 1.45%)p67.83( 98.55%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1560 0.0378 -0.1470 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.93( 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 0.0052 0.1713 -0.0144 -0.4700 -0.0102 -0.3322 -0.0643 -0.0455 0.1247 -0.0764 -0.0067 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0066 0.8881 0.0026 0.3552 -0.0003 -0.0445 0.0921 0.2293 0.0478 -0.1382 0.0250 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0017 -0.2314 0.0035 0.4787 -0.0059 -0.7963 -0.1050 -0.0040 -0.1605 -0.1584 -0.1455 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0081 -0.2145 -0.0222 0.5882 -0.0157 0.4161 -0.1729 -0.1223 0.3354 -0.2055 -0.0181 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.99%)d 2.31( 65.65%) 75. (0.00001) RY*( 6) C 9 s( 3.99%)p 0.90( 3.57%)d23.17( 92.44%) 76. (0.00001) RY*( 7) C 9 s( 1.44%)p 3.37( 4.85%)d65.13( 93.71%) 77. (0.00000) RY*( 8) C 9 s( 78.99%)p 0.02( 1.80%)d 0.24( 19.21%) 78. (0.00001) RY*( 9) C 9 s( 2.77%)p 2.08( 5.75%)d33.04( 91.48%) 79. (0.00001) RY*(10) C 9 s( 0.01%)p99.99( 2.06%)d99.99( 97.93%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0152 0.1928 0.0998 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0577 0.1332 0.1621 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1072 0.1679 0.0875 89. (0.00006) RY*( 2) H 12 s( 1.98%)p49.38( 98.02%) 90. (0.00006) RY*( 3) H 12 s( 2.57%)p37.87( 97.43%) 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 0.0130 0.4237 0.0037 0.1221 0.0125 0.4077 0.0412 0.1380 0.0396 0.0657 0.0319 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0018 0.2373 -0.0069 -0.9272 0.0002 0.0307 0.0935 -0.0715 0.2565 -0.0571 -0.0127 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0047 -0.6358 -0.0010 -0.1395 0.0052 0.7023 0.1056 -0.0766 -0.0254 0.1920 -0.1690 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 0.0201 -0.5303 0.0058 -0.1525 0.0193 -0.5105 0.1108 0.3710 0.1067 0.1768 0.0857 96. (0.00003) RY*( 5) C 13 s( 28.37%)p 0.21( 5.99%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 1.49%)p 1.79( 2.67%)d64.35( 95.84%) 98. (0.00000) RY*( 7) C 13 s( 82.16%)p 0.02( 1.45%)d 0.20( 16.39%) 99. (0.00001) RY*( 8) C 13 s( 1.03%)p 6.48( 6.70%)d89.27( 92.27%) 100. (0.00001) RY*( 9) C 13 s( 2.08%)p 2.11( 4.38%)d45.08( 93.54%) 101. (0.00001) RY*(10) C 13 s( 0.44%)p 6.39( 2.84%)d99.99( 96.72%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1118 -0.0340 -0.1836 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 -0.1791 -0.0006 -0.1237 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1545 -0.0935 -0.1214 111. (0.00006) RY*( 2) H 16 s( 2.24%)p43.63( 97.76%) 112. (0.00006) RY*( 3) H 16 s( 2.32%)p42.15( 97.68%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0886 -0.1022 0.0000 -0.0525 -0.0606 0.0000 -0.0248 -0.0285 0.0458 0.9595 0.0001 -0.0302 0.2240 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0513 -0.0592 0.0000 0.0920 0.1061 0.0000 -0.0116 -0.0133 -0.1039 0.0021 0.9795 0.0577 0.0195 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0273 0.0314 0.0000 0.0023 0.0027 0.0000 -0.1024 -0.1181 0.4911 0.0065 0.0019 0.8558 -0.0129 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.8597 -0.0537 0.1206 -0.4933 -0.0121 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.2274 -0.0187 0.0115 0.9735 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0002 0.0000 -0.0116 0.9925 0.0583 0.0283 0.0133 0.1020 0.0052 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0001 0.0000 0.0000 0.0011 -0.0170 0.0988 0.0584 -0.0266 0.0249 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 -0.0001 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0002 0.0127 0.0584 -0.1048 -0.0103 0.0117 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7430 0.0050 -0.1881 -0.0175 0.4036 0.0123 -0.0021 0.0126 0.0023 -0.0149 0.0062 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0173 0.0072 -0.0116 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 -0.6109 -0.0013 -0.1747 0.0185 -0.5887 -0.0118 0.0095 0.0160 0.0068 0.0060 0.0007 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0150 0.0015 0.0160 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2472 0.0023 -0.6784 -0.0162 -0.4785 0.0147 0.0070 0.0068 -0.0158 0.0077 -0.0049 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0063 0.0189 0.0094 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 0.1144 -0.0021 -0.6875 0.0126 0.5106 -0.0094 -0.0053 0.0039 -0.0237 -0.0155 0.0007 ( 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 -0.1141 0.0002 0.0000 0.6852 -0.0010 0.0000 -0.5089 0.0007 -0.0169 0.0125 -0.0752 -0.0492 0.0022 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.1136 -0.0197 -0.6893 -0.0030 0.5121 0.0091 -0.0085 0.0049 -0.0158 -0.0089 -0.0020 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0002 0.0172 -0.0138 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 0.2480 0.0187 -0.6771 0.0067 -0.4799 -0.0092 0.0037 0.0035 -0.0154 0.0125 0.0033 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0088 0.0154 0.0130 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 -0.4988 0.0070 -0.0005 0.6118 0.0178 0.1758 0.0044 0.5874 -0.0121 -0.0041 -0.0159 -0.0048 -0.0065 -0.0097 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0175 -0.0049 -0.0124 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 -0.7416 0.0136 -0.1868 0.0034 0.4021 -0.0074 -0.0093 0.0201 0.0051 -0.0174 0.0051 ( 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 0.7391 -0.0011 0.0000 0.1861 -0.0003 0.0000 -0.4007 0.0006 -0.0297 0.0639 0.0161 -0.0552 0.0162 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7428 -0.0044 -0.1867 0.0182 0.4046 0.0114 -0.0113 0.0124 0.0041 -0.0097 0.0061 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0187 0.0018 -0.0115 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 0.1163 0.0061 -0.6895 -0.0158 0.5112 -0.0139 -0.0028 0.0018 -0.0172 -0.0092 0.0063 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0037 0.0191 -0.0103 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 -0.6110 0.0081 -0.1774 -0.0172 -0.5878 -0.0109 0.0011 0.0174 0.0026 0.0109 0.0009 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0136 0.0069 0.0159 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 0.2465 -0.0045 -0.6761 0.0124 -0.4782 0.0088 0.0112 0.0079 -0.0218 0.0133 0.0012 ( 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 -0.2457 0.0004 0.0000 0.6738 -0.0010 0.0000 0.4766 -0.0007 0.0357 0.0252 -0.0692 0.0424 0.0037 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 -0.7440 -0.0139 -0.1872 -0.0041 0.4021 -0.0165 -0.0057 0.0162 0.0039 -0.0108 -0.0020 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0201 0.0051 -0.0073 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 -0.4988 0.0070 -0.0005 0.2461 -0.0166 -0.6778 -0.0028 -0.4799 -0.0141 0.0123 0.0059 -0.0134 0.0071 0.0040 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0035 0.0169 0.0137 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 0.1155 0.0156 -0.6887 0.0065 0.5126 0.0140 0.0004 0.0014 -0.0154 -0.0135 -0.0028 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0051 0.0157 -0.0145 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 -0.6096 0.0112 -0.1753 0.0032 -0.5867 0.0108 0.0072 0.0241 0.0069 0.0115 0.0056 ( 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 0.6075 -0.0009 0.0000 0.1747 -0.0003 0.0000 0.5848 -0.0008 0.0229 0.0766 0.0220 0.0365 0.0177 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 2 118.0 14.6 118.5 15.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 133.0 195.5 133.5 194.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 56.9 109.9 57.9 109.8 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 53.6 278.9 53.3 277.7 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 56.2 110.6 55.9 111.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 132.3 196.0 131.3 196.0 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 118.0 13.7 118.5 12.7 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 54.2 279.7 55.2 279.8 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 132.9 196.7 133.4 197.9 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 117.3 14.1 116.3 14.2 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 56.1 109.6 55.5 108.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 53.5 279.9 52.8 280.9 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /122. RY*( 9) P 17 0.77 10.49 0.080 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 0.89 10.49 0.086 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /122. RY*( 9) P 17 0.74 10.49 0.079 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.56 10.49 0.068 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.60 10.49 0.071 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69144 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 139(g),131(g),135(g),128(v) 133(v),138(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 127(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69144 135(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 127(g),135(g),139(g),124(v) 132(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69144 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69144 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78602 127(g),131(g),139(g),126(v) 129(v),137(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 -0.78602 131(g),135(g),127(g),125(v) 134(v),130(v) 17. CR ( 1) C 1 1.99942 -10.25529 122(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 122(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 121(v),102(v),106(v),110(v) 120(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46616 131(g),135(g),139(g),127(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96548 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83861 30. RY*( 5) C 1 0.00003 2.13125 31. RY*( 6) C 1 0.00001 1.84706 32. RY*( 7) C 1 0.00001 2.17301 33. RY*( 8) C 1 0.00000 3.60055 34. RY*( 9) C 1 0.00001 2.17649 35. RY*( 10) C 1 0.00001 1.76331 36. RY*( 1) H 2 0.00059 0.56843 37. RY*( 2) H 2 0.00006 2.09496 38. RY*( 3) H 2 0.00006 2.10826 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56841 41. RY*( 2) H 3 0.00007 2.06287 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56843 45. RY*( 2) H 4 0.00007 2.06286 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 0.96547 49. RY*( 2) C 5 0.00094 0.65369 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83861 52. RY*( 5) C 5 0.00002 2.07612 53. RY*( 6) C 5 0.00001 1.92787 54. RY*( 7) C 5 0.00001 2.05529 55. RY*( 8) C 5 0.00001 2.22881 56. RY*( 9) C 5 0.00000 3.62254 57. RY*( 10) C 5 0.00001 1.78104 58. RY*( 1) H 6 0.00059 0.56842 59. RY*( 2) H 6 0.00007 2.06286 60. RY*( 3) H 6 0.00005 2.14035 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56842 63. RY*( 2) H 7 0.00006 2.08756 64. RY*( 3) H 7 0.00005 2.11565 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56844 67. RY*( 2) H 8 0.00007 2.06286 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65369 73. RY*( 4) C 9 0.00016 0.83862 74. RY*( 5) C 9 0.00003 2.13122 75. RY*( 6) C 9 0.00001 1.94066 76. RY*( 7) C 9 0.00001 2.21188 77. RY*( 8) C 9 0.00000 3.54579 78. RY*( 9) C 9 0.00001 2.09084 79. RY*( 10) C 9 0.00001 1.77128 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06287 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56843 85. RY*( 2) H 11 0.00007 2.06287 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56841 89. RY*( 2) H 12 0.00006 2.10663 90. RY*( 3) H 12 0.00006 2.09660 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83862 96. RY*( 5) C 13 0.00003 2.13124 97. RY*( 6) C 13 0.00001 1.90873 98. RY*( 7) C 13 0.00000 3.60124 99. RY*( 8) C 13 0.00001 2.19433 100. RY*( 9) C 13 0.00001 2.11393 101. RY*( 10) C 13 0.00001 1.74218 102. RY*( 1) H 14 0.00059 0.56842 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81556 110. RY*( 1) H 16 0.00059 0.56843 111. RY*( 2) H 16 0.00006 2.10225 112. RY*( 3) H 16 0.00006 2.10096 113. RY*( 4) H 16 0.00000 2.81555 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 0.65121 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 0.27756 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27756 127. BD*( 1) C 1 - P 17 0.04344 0.03211 128. BD*( 1) C 5 - H 6 0.00439 0.27756 129. BD*( 1) C 5 - H 7 0.00439 0.27756 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03210 132. BD*( 1) C 9 - H 10 0.00439 0.27757 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 0.03209 136. BD*( 1) C 13 - H 14 0.00439 0.27756 137. BD*( 1) C 13 - H 15 0.00439 0.27756 138. BD*( 1) C 13 - H 16 0.00439 0.27756 139. BD*( 1) C 13 - P 17 0.04344 0.03209 ------------------------------- 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 --- -0.0037 -0.0034 -0.0033 8.9413 11.8632 15.1417 Low frequencies --- 157.1005 192.3734 192.6565 Diagonal vibrational polarizability: 3.5359692 3.5354174 3.5343844 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 -- 157.1005 192.3731 192.6564 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0147 0.0224 0.0224 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 2 1 0.08 0.18 0.22 -0.12 -0.30 -0.37 0.01 -0.04 -0.03 3 1 0.21 -0.10 -0.18 -0.34 0.17 0.31 0.00 -0.02 -0.01 4 1 -0.28 -0.08 -0.04 0.47 0.13 0.07 0.02 0.00 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.00 6 1 -0.07 -0.18 -0.22 -0.04 -0.10 -0.12 -0.12 -0.23 -0.30 7 1 0.15 -0.11 0.23 0.05 -0.07 0.09 0.21 -0.13 0.31 8 1 -0.07 0.28 -0.01 -0.03 0.11 -0.03 -0.11 0.41 -0.01 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 10 1 -0.15 0.10 -0.22 -0.09 0.10 -0.15 0.00 -0.02 0.01 11 1 0.27 0.07 0.04 0.23 0.06 0.03 0.01 0.00 0.04 12 1 -0.13 -0.18 0.19 -0.06 -0.14 0.13 0.00 -0.03 0.03 13 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.01 0.00 14 1 0.07 -0.27 0.01 0.03 -0.14 0.04 -0.11 0.41 -0.01 15 1 0.13 0.18 -0.18 0.04 0.10 -0.09 -0.19 -0.24 0.26 16 1 -0.20 0.10 0.18 -0.13 0.06 0.12 0.29 -0.12 -0.25 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 -- 192.9985 221.1509 221.4931 Red. masses -- 1.0255 2.3357 2.3368 Frc consts -- 0.0225 0.0673 0.0675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.04 0.10 0.14 0.17 0.04 0.02 2 1 0.04 0.03 0.05 -0.07 0.20 0.14 0.25 -0.06 0.12 3 1 0.06 0.01 -0.04 -0.07 0.21 0.14 0.21 0.17 -0.06 4 1 -0.02 0.00 0.00 -0.03 0.00 0.29 0.23 0.06 0.03 5 6 -0.01 0.01 -0.01 -0.08 -0.03 -0.15 0.05 -0.17 0.01 6 1 0.04 0.17 0.19 -0.18 -0.06 -0.18 0.19 -0.20 -0.06 7 1 -0.14 0.11 -0.22 -0.18 -0.06 -0.17 -0.06 -0.26 0.08 8 1 0.06 -0.23 -0.01 0.04 0.00 -0.29 0.06 -0.24 0.01 9 6 -0.01 0.00 0.00 0.00 -0.10 0.14 -0.17 -0.04 -0.03 10 1 -0.24 0.15 -0.36 0.03 -0.21 0.15 -0.19 -0.17 -0.12 11 1 0.42 0.11 0.06 -0.05 0.00 0.29 -0.24 -0.06 -0.04 12 1 -0.21 -0.28 0.29 0.03 -0.20 0.15 -0.27 0.06 0.05 13 6 0.00 -0.02 0.01 0.11 0.03 -0.13 -0.05 0.17 0.00 14 1 -0.06 0.21 0.01 0.04 0.00 -0.29 -0.06 0.23 0.00 15 1 -0.11 -0.17 0.17 0.22 0.07 -0.13 -0.17 0.20 -0.11 16 1 0.15 -0.11 -0.15 0.22 0.06 -0.11 0.04 0.26 0.10 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 -- 269.1501 269.3344 269.4128 Red. masses -- 2.4726 2.4736 2.4737 Frc consts -- 0.1055 0.1057 0.1058 IR Inten -- 1.7644 1.7662 1.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.11 -0.02 0.08 0.05 -0.11 0.08 0.09 0.09 2 1 -0.18 0.25 -0.09 0.17 -0.13 -0.03 0.14 0.09 0.21 3 1 -0.15 0.08 0.04 0.14 0.06 -0.18 0.09 0.36 0.00 4 1 -0.14 0.02 0.09 0.13 0.15 -0.24 0.16 0.00 0.27 5 6 0.14 -0.02 0.00 -0.01 -0.13 0.06 0.01 0.06 0.13 6 1 0.28 -0.02 -0.03 0.23 -0.17 -0.03 0.08 0.12 0.20 7 1 0.14 -0.06 0.05 -0.12 -0.25 0.17 0.23 0.16 0.12 8 1 0.08 -0.07 0.08 -0.02 -0.23 0.11 -0.16 0.06 0.33 9 6 -0.06 -0.11 0.08 0.04 0.07 0.12 0.13 -0.07 0.00 10 1 -0.03 -0.35 0.03 0.08 0.10 0.20 0.17 0.04 0.11 11 1 -0.17 0.01 0.28 0.07 0.15 0.23 0.19 0.00 0.07 12 1 -0.10 -0.18 0.15 0.15 -0.09 0.07 0.26 -0.22 -0.09 13 6 -0.09 -0.08 0.10 0.03 -0.13 -0.07 -0.11 0.02 -0.09 14 1 0.04 -0.07 0.34 0.01 -0.23 -0.16 -0.11 0.07 -0.07 15 1 -0.17 -0.14 0.14 0.26 -0.16 0.08 -0.19 0.04 -0.14 16 1 -0.29 -0.17 0.02 -0.02 -0.24 -0.20 -0.07 0.08 -0.02 17 15 0.06 0.06 -0.10 -0.09 0.09 0.00 -0.07 -0.07 -0.09 10 11 12 A A A Frequencies -- 613.9866 754.4289 754.5603 Red. masses -- 3.9123 3.5828 3.5829 Frc consts -- 0.8690 1.2015 1.2019 IR Inten -- 0.0000 4.2127 4.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.20 0.15 -0.06 0.10 -0.04 -0.03 0.21 -0.19 2 1 0.03 -0.20 0.15 0.06 -0.14 0.06 -0.05 0.30 -0.18 3 1 0.04 -0.19 0.15 0.04 0.13 -0.16 -0.06 0.31 -0.19 4 1 0.03 -0.20 0.14 0.03 0.24 -0.20 -0.02 0.14 -0.07 5 6 0.22 0.06 -0.12 0.28 0.08 -0.14 0.04 -0.04 -0.01 6 1 0.21 0.06 -0.12 0.27 0.06 -0.17 -0.21 0.01 0.12 7 1 0.21 0.05 -0.12 0.22 0.05 -0.14 0.20 0.12 -0.15 8 1 0.21 0.05 -0.11 0.33 0.07 -0.19 0.02 0.10 -0.03 9 6 -0.07 0.20 0.14 0.01 -0.15 -0.07 -0.07 0.17 0.16 10 1 -0.07 0.19 0.14 0.01 0.09 0.02 -0.11 0.30 0.15 11 1 -0.07 0.20 0.13 0.15 -0.22 -0.19 -0.02 0.06 0.00 12 1 -0.07 0.19 0.14 0.12 -0.16 -0.18 -0.09 0.30 0.14 13 6 -0.18 -0.05 -0.17 -0.01 0.01 0.07 0.00 -0.05 0.00 14 1 -0.18 -0.05 -0.16 -0.13 -0.05 -0.20 -0.05 0.08 -0.04 15 1 -0.17 -0.05 -0.17 0.20 0.06 0.08 -0.17 0.02 -0.19 16 1 -0.17 -0.05 -0.17 0.17 0.02 0.05 0.16 0.11 0.17 17 15 0.00 0.00 0.00 -0.14 -0.01 0.11 0.04 -0.17 0.02 13 14 15 A A A Frequencies -- 754.6546 821.8243 821.9087 Red. masses -- 3.5817 1.1709 1.1709 Frc consts -- 1.2018 0.4659 0.4660 IR Inten -- 4.2172 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.04 0.05 -0.02 -0.04 0.05 0.01 0.01 2 1 0.07 -0.12 0.18 -0.10 0.34 -0.12 -0.11 0.17 -0.19 3 1 0.01 0.15 -0.06 -0.11 0.06 0.10 -0.05 -0.23 0.17 4 1 0.09 -0.19 0.20 -0.05 -0.27 0.26 -0.12 -0.02 -0.03 5 6 0.04 0.01 -0.08 -0.02 0.07 0.00 -0.03 0.00 -0.07 6 1 0.20 0.07 -0.02 0.32 -0.04 -0.20 0.29 0.10 0.01 7 1 0.23 0.05 -0.03 -0.29 -0.19 0.20 0.24 0.02 0.06 8 1 -0.16 -0.03 0.14 0.07 -0.16 -0.02 -0.34 -0.10 0.29 9 6 -0.08 0.12 0.05 -0.04 -0.04 0.04 0.03 0.01 0.00 10 1 -0.02 0.18 0.19 -0.08 0.37 0.13 0.00 -0.15 -0.12 11 1 -0.02 0.23 0.19 0.19 -0.21 -0.25 -0.08 -0.01 0.00 12 1 0.07 -0.10 -0.03 0.09 0.08 -0.12 -0.10 0.10 0.11 13 6 0.23 0.06 0.21 0.00 0.00 0.00 -0.05 -0.02 0.05 14 1 0.25 0.08 0.25 0.01 0.02 0.03 -0.26 -0.05 -0.37 15 1 0.20 0.06 0.21 -0.03 -0.01 -0.01 0.21 0.11 -0.01 16 1 0.22 0.07 0.23 -0.01 0.00 0.00 0.30 0.06 0.08 17 15 -0.11 -0.04 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.0093 971.8640 971.9564 Red. masses -- 1.1709 1.3002 1.2999 Frc consts -- 0.4662 0.7235 0.7235 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.01 -0.05 -0.07 0.08 0.02 0.00 2 1 0.06 0.02 0.15 -0.01 0.20 0.01 -0.11 0.24 -0.23 3 1 -0.03 0.34 -0.14 -0.08 0.23 -0.04 -0.05 -0.24 0.21 4 1 0.12 -0.16 0.22 0.05 -0.26 0.27 -0.13 -0.06 0.01 5 6 0.00 -0.02 -0.01 0.03 0.02 0.07 0.02 -0.08 0.01 6 1 -0.07 0.02 0.06 -0.17 -0.09 -0.04 -0.30 0.00 0.18 7 1 0.13 0.06 -0.05 -0.25 -0.04 0.00 0.22 0.14 -0.18 8 1 -0.06 0.04 0.04 0.30 0.06 -0.22 -0.01 0.14 -0.03 9 6 0.05 -0.01 0.04 0.00 0.05 -0.07 -0.08 -0.02 -0.02 10 1 -0.06 -0.07 -0.19 0.09 -0.23 -0.02 -0.01 0.23 0.22 11 1 -0.05 -0.21 -0.22 -0.12 0.25 0.25 0.12 0.06 0.04 12 1 -0.18 0.35 0.16 0.01 -0.20 0.01 0.17 -0.23 -0.20 13 6 -0.03 0.07 0.01 -0.05 -0.02 0.06 -0.03 0.08 0.00 14 1 0.01 -0.18 -0.05 -0.23 -0.05 -0.29 0.01 -0.14 -0.03 15 1 0.32 -0.02 0.30 0.18 0.09 0.01 0.24 -0.01 0.25 16 1 -0.18 -0.18 -0.28 0.24 0.04 0.07 -0.16 -0.13 -0.24 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 -- 1012.9642 1013.0040 1013.1040 Red. masses -- 1.5946 1.5943 1.5948 Frc consts -- 0.9640 0.9639 0.9644 IR Inten -- 77.6932 77.6929 77.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.08 -0.02 -0.02 0.01 0.05 0.08 2 1 -0.09 0.16 -0.20 -0.09 0.29 -0.18 -0.02 -0.18 -0.09 3 1 -0.03 -0.18 0.14 -0.10 -0.10 0.19 0.09 -0.33 0.10 4 1 -0.13 0.03 -0.08 -0.11 -0.21 0.16 -0.10 0.23 -0.26 5 6 0.01 0.07 -0.01 0.05 -0.06 0.02 0.03 0.03 0.09 6 1 0.24 -0.02 -0.17 -0.27 -0.02 0.13 -0.19 -0.12 -0.07 7 1 -0.18 -0.11 0.14 0.14 0.13 -0.19 -0.32 -0.05 0.00 8 1 0.09 -0.12 -0.04 0.10 0.17 -0.10 0.33 0.05 -0.24 9 6 0.06 0.07 -0.04 0.08 -0.02 0.02 0.03 -0.01 0.07 10 1 0.09 -0.34 -0.15 -0.02 -0.16 -0.21 -0.09 0.10 -0.09 11 1 -0.21 0.19 0.20 -0.09 -0.15 -0.13 0.01 -0.19 -0.18 12 1 -0.13 -0.03 0.17 -0.13 0.23 0.15 -0.09 0.29 0.09 13 6 0.03 0.08 -0.04 0.06 -0.06 -0.02 -0.02 0.01 0.06 14 1 0.22 -0.08 0.24 0.12 0.18 0.19 -0.11 -0.07 -0.16 15 1 0.03 -0.10 0.20 -0.29 -0.04 -0.21 0.22 0.07 0.09 16 1 -0.31 -0.12 -0.21 0.02 0.12 0.21 0.16 0.00 -0.01 17 15 -0.05 -0.08 0.03 -0.08 0.05 0.00 -0.01 -0.02 -0.09 22 23 24 A A A Frequencies -- 1360.4921 1360.6284 1360.6469 Red. masses -- 1.2064 1.2062 1.2062 Frc consts -- 1.3156 1.3157 1.3157 IR Inten -- 20.9887 20.9557 20.9779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 -0.01 0.01 -0.01 0.01 -0.08 0.06 2 1 -0.12 0.17 -0.11 0.02 -0.03 0.03 -0.21 0.33 -0.18 3 1 0.05 0.21 -0.09 -0.01 -0.05 0.01 0.06 0.40 -0.14 4 1 0.00 0.12 -0.20 0.02 -0.02 0.04 -0.01 0.22 -0.37 5 6 -0.07 -0.02 0.04 -0.07 -0.02 0.03 0.00 -0.01 0.00 6 1 0.34 -0.05 -0.10 0.33 -0.03 -0.07 0.03 0.00 0.00 7 1 0.28 0.21 -0.10 0.27 0.18 -0.08 0.02 0.02 -0.02 8 1 0.22 0.05 -0.28 0.21 0.05 -0.27 0.01 0.03 -0.02 9 6 -0.02 0.06 0.04 0.00 -0.01 -0.01 0.02 -0.07 -0.05 10 1 -0.03 -0.29 -0.13 0.01 0.05 0.04 0.01 0.35 0.13 11 1 0.08 -0.16 -0.26 0.01 0.04 0.06 -0.09 0.18 0.31 12 1 0.20 -0.23 -0.11 -0.04 0.06 0.01 -0.21 0.28 0.10 13 6 0.03 0.01 0.03 -0.08 -0.02 -0.07 0.01 0.00 0.01 14 1 -0.08 -0.03 -0.18 0.17 0.06 0.42 -0.02 0.02 -0.03 15 1 -0.16 0.04 -0.11 0.40 -0.05 0.21 -0.02 0.01 -0.03 16 1 -0.12 -0.12 -0.10 0.32 0.24 0.21 -0.03 -0.02 -0.01 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 -- 1388.1838 1453.6745 1453.7080 Red. masses -- 1.1843 1.0491 1.0491 Frc consts -- 1.3446 1.3062 1.3063 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.04 0.03 0.00 -0.01 0.00 -0.02 -0.03 2 1 -0.14 0.22 -0.12 0.11 -0.12 0.10 0.13 0.20 0.32 3 1 0.04 0.27 -0.10 -0.22 0.19 0.18 -0.22 -0.05 0.22 4 1 -0.01 0.15 -0.25 -0.29 -0.03 -0.13 0.11 0.12 -0.16 5 6 0.05 0.01 -0.03 -0.02 0.01 -0.03 0.00 0.02 0.02 6 1 -0.28 0.03 0.07 -0.12 0.17 0.21 -0.12 -0.18 -0.22 7 1 -0.23 -0.16 0.08 0.22 -0.16 0.34 0.08 0.12 -0.09 8 1 -0.18 -0.04 0.22 0.16 -0.17 -0.15 0.00 -0.24 0.10 9 6 -0.02 0.05 0.04 0.01 -0.01 0.02 -0.01 -0.02 0.03 10 1 -0.02 -0.26 -0.11 -0.13 0.10 -0.19 -0.16 -0.05 -0.27 11 1 0.07 -0.14 -0.24 -0.16 0.01 0.07 0.08 0.12 0.19 12 1 0.17 -0.21 -0.09 0.12 -0.01 -0.10 0.20 0.22 -0.27 13 6 -0.04 -0.01 -0.04 -0.02 0.00 0.02 0.01 0.02 -0.01 14 1 0.11 0.04 0.26 0.07 -0.01 0.18 0.02 -0.22 -0.10 15 1 0.25 -0.03 0.14 0.04 0.21 -0.25 -0.17 -0.17 0.17 16 1 0.20 0.16 0.13 0.19 -0.17 -0.25 0.05 0.12 0.11 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 -- 1453.8230 1461.1478 1461.2627 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3124 1.3126 IR Inten -- 0.0002 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 2 1 0.01 -0.21 -0.11 0.13 0.09 0.27 -0.03 0.24 0.09 3 1 -0.04 0.18 0.02 -0.24 0.04 0.23 0.08 -0.21 -0.04 4 1 -0.29 -0.09 -0.01 -0.04 0.08 -0.17 0.34 0.10 0.03 5 6 0.00 0.03 0.01 0.01 0.00 0.02 -0.01 0.03 0.00 6 1 -0.18 -0.12 -0.15 0.03 -0.19 -0.25 -0.20 -0.10 -0.12 7 1 0.17 0.07 0.03 -0.10 0.17 -0.27 0.21 0.04 0.08 8 1 0.06 -0.31 0.04 -0.12 0.00 0.15 0.08 -0.35 0.02 9 6 -0.03 -0.01 -0.01 0.00 0.02 -0.02 0.03 0.01 0.00 10 1 0.11 -0.24 0.13 0.18 -0.04 0.28 -0.06 0.21 -0.05 11 1 0.39 0.09 0.03 0.08 -0.08 -0.16 -0.34 -0.10 -0.06 12 1 -0.05 0.23 -0.05 -0.20 -0.10 0.22 0.00 -0.24 0.09 13 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 -0.03 0.00 14 1 -0.11 0.37 -0.05 0.07 -0.01 0.18 -0.09 0.35 0.01 15 1 0.22 0.04 0.01 0.04 0.20 -0.24 0.23 0.11 -0.06 16 1 -0.29 0.01 0.10 0.17 -0.16 -0.24 -0.22 -0.05 0.02 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 -- 1480.7813 1480.8232 1480.8378 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3450 1.3450 1.3451 IR Inten -- 25.6099 25.6361 25.6154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.00 2 1 -0.16 0.06 -0.22 0.06 0.30 0.26 0.02 -0.07 -0.01 3 1 0.30 -0.18 -0.26 -0.08 -0.20 0.11 -0.02 0.04 0.01 4 1 0.25 -0.03 0.21 0.32 0.16 -0.08 -0.08 -0.03 0.01 5 6 0.00 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.02 0.02 6 1 -0.11 -0.10 -0.11 0.10 0.24 0.30 0.21 -0.06 -0.09 7 1 0.07 0.06 -0.03 -0.07 -0.18 0.19 -0.28 0.09 -0.28 8 1 0.00 -0.17 0.06 0.05 0.23 -0.15 -0.17 0.31 0.11 9 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.03 10 1 -0.02 -0.14 -0.06 0.08 -0.23 0.08 -0.21 0.07 -0.34 11 1 0.22 0.11 0.12 0.33 0.08 0.03 -0.14 0.08 0.18 12 1 0.06 0.23 -0.15 -0.03 0.21 -0.06 0.24 0.07 -0.24 13 6 -0.02 0.01 0.02 0.00 -0.01 0.01 0.00 -0.03 0.01 14 1 0.12 -0.13 0.21 -0.05 0.21 0.01 -0.05 0.34 0.08 15 1 -0.05 0.19 -0.26 0.13 0.09 -0.07 0.25 0.17 -0.14 16 1 0.28 -0.17 -0.28 -0.13 -0.06 -0.03 -0.16 -0.10 -0.07 17 15 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 3063.2119 3063.2322 3063.2528 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7113 5.7114 IR Inten -- 4.8730 4.8724 4.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 0.02 2 1 -0.09 -0.02 0.05 -0.24 -0.06 0.13 0.35 0.08 -0.19 3 1 0.06 0.02 0.06 0.19 0.06 0.19 -0.29 -0.09 -0.27 4 1 0.03 -0.08 -0.06 0.08 -0.21 -0.15 -0.12 0.32 0.23 5 6 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 6 1 -0.04 0.20 -0.15 -0.03 0.15 -0.11 -0.06 0.31 -0.23 7 1 0.07 -0.20 -0.14 0.05 -0.14 -0.10 0.11 -0.31 -0.22 8 1 0.17 0.05 0.16 0.13 0.04 0.13 0.27 0.08 0.27 9 6 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.01 0.00 10 1 -0.13 -0.03 0.07 0.40 0.11 -0.22 0.06 0.02 -0.03 11 1 -0.02 0.11 -0.09 0.06 -0.37 0.28 0.01 -0.07 0.05 12 1 0.10 0.03 0.09 -0.34 -0.09 -0.32 -0.05 -0.01 -0.05 13 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.42 0.11 -0.23 -0.01 0.00 0.01 -0.08 -0.02 0.05 15 1 -0.14 0.39 0.27 0.00 0.00 0.00 0.03 -0.07 -0.05 16 1 0.06 -0.40 0.29 0.00 0.01 -0.01 -0.01 0.07 -0.05 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 -- 3065.3190 3156.4829 3156.5363 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7203 6.4913 6.4914 IR Inten -- 0.0002 0.0004 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.05 0.01 0.00 0.01 -0.02 -0.04 2 1 0.25 0.06 -0.13 -0.30 -0.08 0.17 -0.17 -0.05 0.09 3 1 -0.20 -0.06 -0.20 -0.24 -0.07 -0.23 0.14 0.03 0.12 4 1 -0.08 0.22 0.16 0.00 0.02 0.01 -0.11 0.30 0.21 5 6 0.02 0.01 -0.01 0.01 -0.05 0.00 0.02 0.01 0.04 6 1 0.04 -0.23 0.17 -0.05 0.30 -0.23 -0.02 0.12 -0.08 7 1 -0.08 0.23 0.16 -0.10 0.27 0.20 0.06 -0.16 -0.11 8 1 -0.20 -0.06 -0.20 -0.02 -0.02 -0.02 -0.25 -0.07 -0.24 9 6 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.00 0.03 -0.04 10 1 0.25 0.07 -0.13 0.27 0.07 -0.15 -0.21 -0.05 0.11 11 1 0.04 -0.23 0.17 0.00 -0.04 0.03 0.06 -0.34 0.25 12 1 -0.21 -0.06 -0.20 0.25 0.07 0.25 0.13 0.04 0.12 13 6 -0.02 0.00 -0.02 -0.01 0.04 0.00 -0.03 -0.01 0.04 14 1 0.24 0.06 -0.13 0.02 0.01 -0.01 0.39 0.10 -0.21 15 1 -0.08 0.22 0.16 0.10 -0.28 -0.20 0.04 -0.14 -0.09 16 1 0.04 -0.23 0.17 0.04 -0.26 0.20 -0.04 0.22 -0.16 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 -- 3156.9679 3157.0171 3157.0243 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4815 6.4817 6.4818 IR Inten -- 0.0007 0.0003 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.01 -0.03 -0.04 0.01 0.02 0.02 2 1 0.39 0.10 -0.22 -0.16 -0.05 0.08 -0.04 -0.01 0.03 3 1 0.25 0.07 0.26 0.21 0.05 0.20 -0.16 -0.04 -0.15 4 1 0.02 -0.08 -0.05 -0.14 0.37 0.26 0.05 -0.13 -0.09 5 6 0.02 -0.05 0.02 -0.01 0.01 -0.01 -0.02 -0.03 -0.05 6 1 -0.06 0.37 -0.28 0.02 -0.12 0.09 0.01 -0.07 0.04 7 1 -0.08 0.22 0.16 0.02 -0.06 -0.05 -0.12 0.32 0.22 8 1 -0.13 -0.05 -0.12 0.05 0.02 0.05 0.35 0.10 0.33 9 6 0.03 0.02 -0.01 0.02 -0.02 0.05 0.04 0.02 0.00 10 1 -0.27 -0.07 0.15 0.07 0.01 -0.03 -0.31 -0.08 0.17 11 1 0.03 -0.11 0.08 -0.06 0.36 -0.26 0.02 -0.07 0.05 12 1 -0.12 -0.03 -0.12 -0.26 -0.08 -0.25 -0.19 -0.06 -0.19 13 6 0.00 0.03 -0.01 -0.02 0.04 0.01 -0.03 0.00 0.04 14 1 -0.12 -0.03 0.06 0.09 0.03 -0.05 0.37 0.10 -0.20 15 1 0.05 -0.13 -0.10 0.11 -0.31 -0.23 0.06 -0.19 -0.13 16 1 0.04 -0.25 0.19 0.04 -0.24 0.18 -0.03 0.15 -0.11 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 -- 3158.9025 3158.9084 3158.9478 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4941 6.4941 6.4943 IR Inten -- 3.7125 3.7161 3.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.04 0.01 0.02 -0.02 -0.03 -0.04 2 1 0.21 0.05 -0.12 0.37 0.10 -0.20 0.01 0.00 -0.01 3 1 0.17 0.05 0.17 0.08 0.03 0.09 0.29 0.08 0.28 4 1 -0.01 0.01 0.01 0.09 -0.26 -0.18 -0.11 0.30 0.21 5 6 0.01 -0.04 0.00 -0.01 0.04 -0.01 -0.02 -0.02 -0.05 6 1 -0.04 0.24 -0.19 0.04 -0.27 0.20 0.02 -0.16 0.11 7 1 -0.08 0.21 0.15 0.08 -0.21 -0.15 -0.10 0.24 0.17 8 1 -0.01 -0.01 -0.01 0.06 0.02 0.06 0.36 0.10 0.34 9 6 -0.03 -0.03 0.03 -0.04 0.00 -0.01 -0.03 0.01 -0.03 10 1 0.38 0.09 -0.21 0.20 0.05 -0.12 0.05 0.02 -0.04 11 1 -0.06 0.31 -0.23 0.01 -0.08 0.06 0.04 -0.24 0.17 12 1 0.04 0.01 0.05 0.23 0.07 0.22 0.26 0.08 0.25 13 6 -0.02 -0.04 0.03 -0.03 0.03 0.02 0.02 0.00 -0.02 14 1 0.30 0.07 -0.16 0.25 0.07 -0.13 -0.16 -0.04 0.08 15 1 -0.04 0.09 0.08 0.13 -0.36 -0.25 -0.04 0.13 0.09 16 1 -0.07 0.37 -0.28 0.02 -0.13 0.11 0.01 -0.03 0.02 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 -- 545.55396 545.56469 545.57065 X 0.99998 -0.00580 0.00136 Y 0.00582 0.99991 -0.01222 Z -0.00129 0.01223 0.99992 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): 3.30809 3.30802 3.30799 Zero-point vibrational energy 400891.0 (Joules/Mol) 95.81526 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.03 276.78 277.19 277.68 318.19 (Kelvin) 318.68 387.25 387.51 387.62 883.39 1085.45 1085.64 1085.78 1182.42 1182.54 1182.69 1398.29 1398.43 1457.43 1457.49 1457.63 1957.44 1957.64 1957.66 1997.28 2091.51 2091.56 2091.72 2102.26 2102.43 2130.51 2130.57 2130.59 4407.27 4407.30 4407.33 4410.30 4541.47 4541.55 4542.17 4542.24 4542.25 4544.95 4544.96 4545.02 Zero-point correction= 0.152691 (Hartree/Particle) Thermal correction to Energy= 0.161222 Thermal correction to Enthalpy= 0.162166 Thermal correction to Gibbs Free Energy= 0.121151 Sum of electronic and zero-point Energies= -500.674322 Sum of electronic and thermal Energies= -500.665792 Sum of electronic and thermal Enthalpies= -500.664847 Sum of electronic and thermal Free Energies= -500.705862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.168 30.304 86.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.391 24.343 20.296 Vibration 1 0.621 1.895 2.584 Vibration 2 0.634 1.850 2.205 Vibration 3 0.635 1.850 2.202 Vibration 4 0.635 1.850 2.199 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.808 1.947 Vibration 7 0.674 1.730 1.602 Vibration 8 0.674 1.730 1.600 Vibration 9 0.674 1.729 1.600 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.188120D-55 -55.725565 -128.312856 Total V=0 0.321679D+15 14.507422 33.404575 Vib (Bot) 0.381785D-68 -68.418181 -157.538683 Vib (Bot) 1 0.128799D+01 0.109913 0.253085 Vib (Bot) 2 0.103947D+01 0.016813 0.038714 Vib (Bot) 3 0.103784D+01 0.016129 0.037138 Vib (Bot) 4 0.103587D+01 0.015304 0.035238 Vib (Bot) 5 0.893997D+00 -0.048664 -0.112053 Vib (Bot) 6 0.892487D+00 -0.049398 -0.113744 Vib (Bot) 7 0.718354D+00 -0.143661 -0.330792 Vib (Bot) 8 0.717795D+00 -0.143999 -0.331571 Vib (Bot) 9 0.717558D+00 -0.144143 -0.331901 Vib (Bot) 10 0.239692D+00 -0.620346 -1.428399 Vib (V=0) 0.652840D+02 1.814807 4.178748 Vib (V=0) 1 0.188164D+01 0.274536 0.632143 Vib (V=0) 2 0.165347D+01 0.218398 0.502879 Vib (V=0) 3 0.165200D+01 0.218010 0.501987 Vib (V=0) 4 0.165023D+01 0.217543 0.500912 Vib (V=0) 5 0.152432D+01 0.183076 0.421548 Vib (V=0) 6 0.152300D+01 0.182700 0.420683 Vib (V=0) 7 0.137523D+01 0.138376 0.318623 Vib (V=0) 8 0.137477D+01 0.138231 0.318290 Vib (V=0) 9 0.137458D+01 0.138170 0.318148 Vib (V=0) 10 0.105448D+01 0.023040 0.053052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144249D+06 5.159114 11.879299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002522 -0.000013297 -0.000016832 2 1 0.000016756 -0.000027292 -0.000032869 3 1 -0.000023607 -0.000014941 -0.000030191 4 1 -0.000007123 -0.000037502 -0.000001115 5 6 -0.000024018 0.000006963 0.000003835 6 1 -0.000019057 0.000024813 0.000028239 7 1 -0.000029975 -0.000014492 0.000030638 8 1 -0.000035866 0.000008569 -0.000003573 9 6 0.000014189 0.000015131 -0.000003583 10 1 0.000024331 0.000010548 -0.000030390 11 1 0.000013194 0.000033693 0.000003876 12 1 -0.000010919 0.000033246 -0.000034013 13 6 0.000010449 -0.000013404 0.000015305 14 1 0.000035480 -0.000008849 0.000000698 15 1 0.000008010 -0.000026618 0.000030442 16 1 0.000029082 0.000015130 0.000040831 17 15 0.000001595 0.000008303 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040831 RMS 0.000021561 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 --- 0.00094 0.00148 0.00148 0.00149 0.00415 Eigenvalues --- 0.00417 0.00714 0.00715 0.00716 0.03871 Eigenvalues --- 0.03871 0.03872 0.03917 0.05229 0.05230 Eigenvalues --- 0.05230 0.06185 0.06185 0.09888 0.09888 Eigenvalues --- 0.09889 0.10171 0.10172 0.10172 0.11145 Eigenvalues --- 0.11145 0.15985 0.15986 0.15987 0.20325 Eigenvalues --- 0.35731 0.35735 0.35742 0.56642 0.64931 Eigenvalues --- 0.64936 0.64945 0.72697 0.72698 0.72699 Eigenvalues --- 0.83488 0.83491 0.83499 0.86480 0.86482 Angle between quadratic step and forces= 68.10 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000024 0.000005 0.000000 0.000027 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.45781 0.00000 0.00000 0.00017 0.00021 0.45802 Y1 2.72792 -0.00001 0.00000 -0.00038 -0.00035 2.72756 Z1 2.03321 -0.00002 0.00000 -0.00023 -0.00024 2.03298 X2 -1.30690 0.00002 0.00000 -0.00035 -0.00028 -1.30719 Y2 3.18616 -0.00003 0.00000 0.00061 0.00063 3.18679 Z2 3.00514 -0.00003 0.00000 -0.00186 -0.00182 3.00332 X3 1.91491 -0.00002 0.00000 -0.00129 -0.00121 1.91369 Y3 2.32110 -0.00001 0.00000 -0.00150 -0.00147 2.31962 Z3 3.44043 -0.00003 0.00000 0.00082 0.00077 3.44120 X4 1.04725 -0.00001 0.00000 0.00214 0.00215 1.04940 Y4 4.35584 -0.00004 0.00000 -0.00107 -0.00104 4.35480 Z4 0.90570 0.00000 0.00000 -0.00001 -0.00004 0.90567 X5 2.94461 -0.00002 0.00000 -0.00074 -0.00079 2.94382 Y5 -0.74002 0.00001 0.00000 0.00011 0.00013 -0.73989 Z5 -1.60222 0.00000 0.00000 -0.00012 -0.00019 -1.60241 X6 2.68516 -0.00002 0.00000 -0.00168 -0.00176 2.68340 Y6 -2.38106 0.00002 0.00000 0.00111 0.00114 -2.37992 Z6 -2.83045 0.00003 0.00000 -0.00110 -0.00117 -2.83161 X7 3.54670 -0.00003 0.00000 -0.00026 -0.00034 3.54636 Y7 0.86992 -0.00001 0.00000 0.00070 0.00073 0.87065 Z7 -2.74872 0.00003 0.00000 0.00117 0.00108 -2.74764 X8 4.41463 -0.00004 0.00000 -0.00116 -0.00118 4.41345 Y8 -1.16449 0.00001 0.00000 -0.00145 -0.00142 -1.16591 Z8 -0.21381 0.00000 0.00000 -0.00027 -0.00038 -0.21419 X9 -0.97816 0.00001 0.00000 0.00043 0.00048 -0.97768 Y9 -2.68933 0.00002 0.00000 0.00043 0.00045 -2.68888 Z9 1.89630 0.00000 0.00000 -0.00019 -0.00016 1.89614 X10 -2.74861 0.00002 0.00000 -0.00114 -0.00107 -2.74968 Y10 -2.25792 0.00001 0.00000 -0.00078 -0.00076 -2.25868 Z10 2.87007 -0.00003 0.00000 -0.00273 -0.00265 2.86743 X11 -1.26101 0.00001 0.00000 0.00370 0.00371 -1.25730 Y11 -4.33942 0.00003 0.00000 -0.00028 -0.00025 -4.33967 Z11 0.68550 0.00000 0.00000 0.00015 0.00019 0.68569 X12 0.47295 -0.00001 0.00000 -0.00069 -0.00061 0.47234 Y12 -3.12618 0.00003 0.00000 0.00290 0.00293 -3.12325 Z12 3.30069 -0.00003 0.00000 0.00157 0.00157 3.30225 X13 -2.42428 0.00001 0.00000 0.00012 0.00005 -2.42423 Y13 0.70140 -0.00001 0.00000 -0.00012 -0.00010 0.70130 Z13 -2.32728 0.00002 0.00000 0.00054 0.00061 -2.32666 X14 -4.20388 0.00004 0.00000 0.00037 0.00032 -4.20356 Y14 1.14874 -0.00001 0.00000 0.00015 0.00017 1.14891 Z14 -1.37765 0.00000 0.00000 0.00067 0.00078 -1.37687 X15 -1.85006 0.00001 0.00000 0.00032 0.00022 -1.84984 Y15 2.31914 -0.00003 0.00000 -0.00050 -0.00047 2.31867 Z15 -3.47708 0.00003 0.00000 0.00030 0.00036 -3.47673 X16 -2.71140 0.00003 0.00000 0.00026 0.00015 -2.71124 Y16 -0.93191 0.00002 0.00000 -0.00047 -0.00045 -0.93236 Z16 -3.55964 0.00004 0.00000 0.00117 0.00125 -3.55839 X17 0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00003 Y17 0.00002 0.00001 0.00000 0.00012 0.00015 0.00017 Z17 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:45:44 2018.