Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\iem15\2ndyearlab\p_freq_ISM.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ P freq ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.9285 -0.50556 -1.47737 H 0.30426 -1.1422 -2.11014 H 1.23052 0.37689 -2.04785 H 1.82222 -1.06255 -1.18337 C 1.04909 1.05432 1.04314 H 1.3534 1.94465 0.48627 H 0.4972 1.36344 1.93491 H 1.94241 0.5038 1.35024 C -1.47993 0.92619 -0.50237 H -2.11692 0.2983 -1.13117 H -2.04486 1.23408 0.38162 H -1.18887 1.8162 -1.06678 C -0.49766 -1.47496 0.93658 H 0.38792 -2.03839 1.24265 H -1.05723 -1.17914 1.82808 H -1.12991 -2.11513 0.31543 P -0.00002 0.00001 0.00002 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 0.928502 -0.505560 -1.477365 2 1 0 0.304257 -1.142198 -2.110139 3 1 0 1.230515 0.376889 -2.047851 4 1 0 1.822218 -1.062545 -1.183372 5 6 0 1.049094 1.054322 1.043136 6 1 0 1.353401 1.944646 0.486269 7 1 0 0.497204 1.363439 1.934906 8 1 0 1.942409 0.503804 1.350242 9 6 0 -1.479930 0.926188 -0.502374 10 1 0 -2.116916 0.298298 -1.131169 11 1 0 -2.044855 1.234079 0.381622 12 1 0 -1.188866 1.816197 -1.066780 13 6 0 -0.497656 -1.474956 0.936583 14 1 0 0.387923 -2.038387 1.242648 15 1 0 -1.057225 -1.179143 1.828075 16 1 0 -1.129905 -2.115130 0.315429 17 15 0 -0.000015 0.000006 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093340 0.000000 3 H 1.093335 1.780297 0.000000 4 H 1.093340 1.780294 1.780283 0.000000 5 C 2.966597 3.914413 3.169547 3.167994 0.000000 6 H 3.168581 4.167810 2.982403 3.471410 1.093335 7 H 3.914431 4.762125 4.168139 4.167099 1.093339 8 H 3.168941 4.167385 3.474181 2.981123 1.093342 9 C 2.966657 3.169614 3.168082 3.914460 2.966645 10 H 3.168692 2.982531 3.471567 4.167901 3.914434 11 H 3.914464 4.168200 4.167153 4.762136 3.168980 12 H 3.168972 3.474207 2.981193 4.167418 3.168701 13 C 2.966614 3.168013 3.914429 3.169559 2.966654 14 H 3.168636 3.471503 4.167842 2.982456 3.168880 15 H 3.914430 4.167077 4.762121 4.168165 3.168766 16 H 3.168890 2.981073 4.167353 3.474100 3.914463 17 P 1.816699 2.418670 2.418678 2.418668 1.816676 6 7 8 9 10 6 H 0.000000 7 H 1.780288 0.000000 8 H 1.780282 1.780287 0.000000 9 C 3.168980 3.168688 3.914460 0.000000 10 H 4.167693 4.167609 4.762116 1.093334 0.000000 11 H 3.473327 2.981860 4.167709 1.093337 1.780285 12 H 2.981876 3.472455 4.167644 1.093338 1.780292 13 C 3.914444 3.169051 3.168678 2.966640 3.168916 14 H 4.167590 3.473267 2.981734 3.914420 4.167652 15 H 4.167687 2.982010 3.472526 3.168926 3.473169 16 H 4.762119 4.167809 4.167585 3.168743 2.981857 17 P 2.418636 2.418672 2.418664 1.816689 2.418642 11 12 13 14 15 11 H 0.000000 12 H 1.780294 0.000000 13 C 3.168703 3.914450 0.000000 14 H 4.167590 4.762094 1.093335 0.000000 15 H 2.981825 4.167682 1.093335 1.780303 0.000000 16 H 3.472566 4.167650 1.093341 1.780288 1.780295 17 P 2.418663 2.418671 1.816678 2.418610 2.418654 16 17 16 H 0.000000 17 P 2.418664 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 -0.930328 -0.512227 1.473916 2 1 0 -0.305195 -1.147632 2.107053 3 1 0 -1.237360 0.367863 2.045367 4 1 0 -1.821036 -1.072190 1.176472 5 6 0 -1.050576 1.052209 -1.043778 6 1 0 -1.359898 1.940192 -0.485936 7 1 0 -0.497600 1.365316 -1.933480 8 1 0 -1.940876 0.498741 -1.354320 9 6 0 1.474894 0.931087 0.508096 10 1 0 2.112743 0.304489 1.137305 11 1 0 2.040890 1.243005 -0.373801 12 1 0 1.178796 1.818793 1.073511 13 6 0 0.506000 -1.471075 -0.938214 14 1 0 -0.376514 -2.037427 -1.247722 15 1 0 1.066708 -1.171242 -1.827645 16 1 0 1.139181 -2.109961 -0.316683 17 15 0 0.000015 0.000006 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080025 3.3079781 3.3079086 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 262.6427403320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827028746 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537894D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.25D+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 3.38D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.93D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 4.49D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.00D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.32D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73301 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11010 -0.10151 -0.05119 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19719 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29674 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46742 0.46743 0.46744 0.47399 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57681 0.57683 0.57684 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71604 0.71605 0.71605 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09558 Alpha virt. eigenvalues -- 1.09559 1.09560 1.22824 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23848 1.30714 1.30715 1.50564 1.50565 Alpha virt. eigenvalues -- 1.50567 1.75088 1.85233 1.85233 1.85234 Alpha virt. eigenvalues -- 1.85331 1.87429 1.87429 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93268 1.93269 1.93269 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14673 2.14674 2.14674 Alpha virt. eigenvalues -- 2.19088 2.19088 2.19089 2.19390 2.19391 Alpha virt. eigenvalues -- 2.41964 2.47508 2.47509 2.47510 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65357 2.65358 2.65358 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00639 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25156 3.34967 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37613 1 1 C 1S 0.00000 -0.05772 0.70038 0.69166 0.11687 2 2S 0.00007 -0.00290 0.03528 0.03508 0.00607 3 2PX 0.00005 -0.00003 0.00018 0.00012 0.00004 4 2PY 0.00003 -0.00005 0.00007 0.00009 -0.00001 5 2PZ -0.00007 0.00000 -0.00025 -0.00023 -0.00001 6 3S 0.00069 0.00085 -0.01071 -0.01220 -0.00306 7 3PX -0.00004 0.00009 -0.00036 -0.00099 -0.00077 8 3PY -0.00002 0.00016 -0.00010 -0.00066 -0.00029 9 3PZ 0.00006 0.00009 0.00046 0.00174 0.00100 10 4XX -0.00003 0.00050 -0.00633 -0.00629 -0.00103 11 4YY 0.00001 0.00050 -0.00632 -0.00620 -0.00104 12 4ZZ -0.00011 0.00057 -0.00643 -0.00639 -0.00113 13 4XY -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 14 4XZ 0.00010 -0.00001 0.00008 0.00018 0.00005 15 4YZ 0.00005 0.00002 0.00007 0.00007 0.00006 16 2 H 1S -0.00007 0.00001 -0.00012 -0.00002 0.00001 17 2S -0.00033 -0.00017 0.00185 0.00071 0.00029 18 3PX 0.00001 -0.00002 0.00012 0.00011 0.00004 19 3PY -0.00002 -0.00002 -0.00007 -0.00012 0.00000 20 3PZ 0.00003 -0.00002 0.00003 0.00012 -0.00002 21 3 H 1S -0.00007 0.00004 -0.00009 -0.00005 0.00004 22 2S -0.00033 -0.00065 0.00141 0.00123 -0.00036 23 3PX -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 24 3PY 0.00002 -0.00001 0.00014 0.00015 0.00004 25 3PZ 0.00003 0.00004 0.00007 0.00004 0.00006 26 4 H 1S -0.00007 -0.00002 -0.00010 -0.00005 0.00004 27 2S -0.00033 0.00040 0.00151 0.00121 -0.00036 28 3PX -0.00003 0.00007 -0.00011 -0.00013 -0.00005 29 3PY -0.00002 0.00002 -0.00009 -0.00006 -0.00005 30 3PZ 0.00001 -0.00003 -0.00007 -0.00008 0.00001 31 5 C 1S 0.00000 -0.00492 0.02535 -0.19062 0.97412 32 2S 0.00007 -0.00024 0.00124 -0.00941 0.04930 33 2PX 0.00005 -0.00002 0.00004 -0.00006 0.00023 34 2PY -0.00005 -0.00004 -0.00001 0.00007 -0.00023 35 2PZ 0.00005 -0.00002 -0.00003 -0.00007 0.00023 36 3S 0.00069 0.00003 -0.00015 0.00159 -0.01647 37 3PX -0.00004 0.00006 -0.00003 -0.00065 -0.00133 38 3PY 0.00004 0.00019 -0.00012 0.00061 0.00133 39 3PZ -0.00004 0.00006 0.00026 -0.00060 -0.00132 40 4XX -0.00004 0.00002 -0.00019 0.00173 -0.00885 41 4YY -0.00004 0.00009 -0.00023 0.00172 -0.00886 42 4ZZ -0.00004 0.00002 -0.00027 0.00172 -0.00885 43 4XY 0.00008 -0.00001 -0.00003 0.00002 0.00016 44 4XZ -0.00008 -0.00003 0.00001 -0.00002 -0.00016 45 4YZ 0.00008 -0.00001 0.00002 0.00003 0.00016 46 6 H 1S -0.00007 0.00003 0.00001 0.00008 -0.00009 47 2S -0.00033 -0.00053 -0.00022 -0.00090 0.00171 48 3PX -0.00002 -0.00005 0.00000 -0.00001 -0.00004 49 3PY 0.00003 0.00004 0.00005 0.00000 0.00017 50 3PZ 0.00000 -0.00001 -0.00002 -0.00003 0.00015 51 7 H 1S -0.00007 0.00001 -0.00004 0.00007 -0.00009 52 2S -0.00033 -0.00008 0.00073 -0.00075 0.00171 53 3PX 0.00000 -0.00001 0.00003 -0.00002 0.00015 54 3PY 0.00002 -0.00002 -0.00005 0.00000 0.00004 55 3PZ -0.00003 -0.00002 0.00006 0.00002 -0.00017 56 8 H 1S -0.00007 -0.00003 0.00000 0.00008 -0.00009 57 2S -0.00033 0.00053 -0.00012 -0.00092 0.00170 58 3PX -0.00003 0.00006 -0.00001 0.00000 -0.00017 59 3PY 0.00000 -0.00003 0.00000 0.00003 -0.00015 60 3PZ -0.00002 0.00003 -0.00004 -0.00002 -0.00004 61 9 C 1S 0.00000 0.75627 -0.42269 0.47304 0.10742 62 2S 0.00007 0.03814 -0.02135 0.02406 0.00560 63 2PX -0.00007 -0.00025 0.00017 -0.00015 -0.00001 64 2PY -0.00005 -0.00019 0.00008 -0.00007 -0.00004 65 2PZ -0.00002 -0.00010 0.00001 -0.00007 0.00001 66 3S 0.00069 -0.01188 0.00685 -0.00879 -0.00291 67 3PX 0.00006 0.00070 -0.00067 0.00153 0.00099 68 3PY 0.00004 0.00055 -0.00032 0.00085 0.00077 69 3PZ 0.00002 0.00030 -0.00005 0.00061 0.00028 70 4XX -0.00011 -0.00697 0.00386 -0.00438 -0.00105 71 4YY -0.00003 -0.00683 0.00384 -0.00431 -0.00095 72 4ZZ 0.00001 -0.00680 0.00382 -0.00423 -0.00096 73 4XY -0.00010 -0.00011 0.00007 -0.00014 -0.00005 74 4XZ -0.00005 -0.00006 0.00007 -0.00005 -0.00006 75 4YZ -0.00003 -0.00003 0.00005 -0.00004 -0.00002 76 10 H 1S -0.00007 -0.00011 0.00005 0.00001 0.00001 77 2S -0.00033 0.00179 -0.00086 0.00018 0.00027 78 3PX 0.00003 0.00005 -0.00002 0.00011 -0.00002 79 3PY -0.00001 -0.00013 0.00006 -0.00007 -0.00004 80 3PZ 0.00002 0.00007 -0.00008 0.00009 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0.00362 54 3PY 0.00292 55 3PZ 0.00629 56 8 H 1S 0.51535 57 2S 0.27861 58 3PX 0.00629 59 3PY 0.00362 60 3PZ 0.00290 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.68522 64 2PY 0.71719 65 2PZ 0.73207 66 3S 0.69096 67 3PX 0.31140 68 3PY 0.34799 69 3PZ 0.36501 70 4XX -0.00899 71 4YY -0.01001 72 4ZZ -0.01029 73 4XY 0.00590 74 4XZ 0.00572 75 4YZ 0.00620 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00464 79 3PY 0.00399 80 3PZ 0.00419 81 11 H 1S 0.51536 82 2S 0.27860 83 3PX 0.00421 84 3PY 0.00287 85 3PZ 0.00574 86 12 H 1S 0.51535 87 2S 0.27860 88 3PX 0.00278 89 3PY 0.00621 90 3PZ 0.00383 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.73213 94 2PY 0.68549 95 2PZ 0.71687 96 3S 0.69095 97 3PX 0.36506 98 3PY 0.31172 99 3PZ 0.34762 100 4XX -0.01028 101 4YY -0.00902 102 4ZZ -0.01000 103 4XY 0.00575 104 4XZ 0.00615 105 4YZ 0.00592 106 14 H 1S 0.51536 107 2S 0.27860 108 3PX 0.00574 109 3PY 0.00421 110 3PZ 0.00287 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00380 114 3PY 0.00279 115 3PZ 0.00623 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00421 119 3PY 0.00465 120 3PZ 0.00397 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21065 127 3PX 0.79619 128 3PY 0.79618 129 3PZ 0.79618 130 4S 0.14951 131 4PX 0.13206 132 4PY 0.13206 133 4PZ 0.13206 134 5XX 0.00784 135 5YY 0.00771 136 5ZZ 0.00778 137 5XY 0.05049 138 5XZ 0.05034 139 5YZ 0.05061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377500 0.377506 0.377499 -0.032235 -0.001792 2 H 0.377500 0.484064 -0.016366 -0.016365 0.001666 0.000006 3 H 0.377506 -0.016366 0.484080 -0.016372 -0.001786 0.000783 4 H 0.377499 -0.016365 -0.016372 0.484078 -0.001796 -0.000138 5 C -0.032235 0.001666 -0.001786 -0.001796 5.135828 0.377510 6 H -0.001792 0.000006 0.000783 -0.000138 0.377510 0.484074 7 H 0.001666 -0.000029 0.000005 0.000006 0.377509 -0.016369 8 H -0.001793 0.000006 -0.000137 0.000786 0.377507 -0.016370 9 C -0.032229 -0.001789 -0.001796 0.001666 -0.032232 -0.001791 10 H -0.001791 0.000783 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001790 -0.000137 12 H -0.001793 -0.000137 0.000786 0.000006 -0.001792 0.000784 13 C -0.032231 -0.001796 0.001666 -0.001788 -0.032232 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001791 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001791 0.000006 16 H -0.001794 0.000786 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345244 -0.021425 -0.021440 -0.021430 0.345168 -0.021424 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032229 -0.001791 0.001666 -0.001793 2 H -0.000029 0.000006 -0.001789 0.000783 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377509 0.377507 -0.032232 0.001666 -0.001790 -0.001792 6 H -0.016369 -0.016370 -0.001791 0.000006 -0.000137 0.000784 7 H 0.484074 -0.016369 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016369 0.484075 0.001665 -0.000029 0.000006 0.000006 9 C -0.001792 0.001665 5.135731 0.377502 0.377506 0.377499 10 H 0.000006 -0.000029 0.377502 0.484063 -0.016367 -0.016364 11 H 0.000784 0.000006 0.377506 -0.016367 0.484081 -0.016371 12 H -0.000137 0.000006 0.377499 -0.016364 -0.016371 0.484073 13 C -0.001791 -0.001793 -0.032231 -0.001793 -0.001792 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021424 -0.021420 0.345244 -0.021427 -0.021441 -0.021427 13 14 15 16 17 1 C -0.032231 -0.001791 0.001666 -0.001794 0.345244 2 H -0.001796 -0.000138 0.000006 0.000786 -0.021425 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021440 4 H -0.001788 0.000783 0.000005 -0.000137 -0.021430 5 C -0.032232 -0.001791 -0.001791 0.001666 0.345168 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021424 7 H -0.001791 -0.000137 0.000784 0.000006 -0.021424 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021420 9 C -0.032231 0.001666 -0.001792 -0.001792 0.345244 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021427 11 H -0.001792 0.000006 0.000785 -0.000137 -0.021441 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021427 13 C 5.135731 0.377507 0.377502 0.377499 0.345242 14 H 0.377507 0.484084 -0.016370 -0.016367 -0.021443 15 H 0.377502 -0.016370 0.484071 -0.016364 -0.021432 16 H 0.377499 -0.016367 -0.016364 0.484061 -0.021422 17 P 0.345242 -0.021443 -0.021432 -0.021422 13.150704 Mulliken charges: 1 1 C -0.511039 2 H 0.193223 3 H 0.193220 4 H 0.193220 5 C -0.511076 6 H 0.193210 7 H 0.193209 8 H 0.193208 9 C -0.511034 10 H 0.193226 11 H 0.193220 12 H 0.193221 13 C -0.511032 14 H 0.193219 15 H 0.193223 16 H 0.193225 17 P 0.725556 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068624 5 C 0.068552 9 C 0.068634 13 C 0.068635 17 P 0.725556 APT charges: 1 1 C -0.269531 2 H 0.068773 3 H 0.068769 4 H 0.068752 5 C -0.269516 6 H 0.068824 7 H 0.068820 8 H 0.068810 9 C -0.269543 10 H 0.068782 11 H 0.068768 12 H 0.068750 13 C -0.269541 14 H 0.068768 15 H 0.068758 16 H 0.068775 17 P 1.252781 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063237 5 C -0.063062 9 C -0.063242 13 C -0.063240 17 P 1.252781 Electronic spatial extent (au): = 603.2709 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2620 YY= -31.2622 ZZ= -31.2626 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0003 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5908 YYY= -0.5814 ZZZ= 0.5911 XYY= 0.4199 XXY= 1.0200 XXZ= 0.4247 XZZ= -1.0093 YZZ= -0.4392 YYZ= -1.0151 XYZ= 1.4029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.2064 YYYY= -242.2993 ZZZZ= -242.2469 XXXY= 4.8681 XXXZ= 3.7476 YYYX= -3.7205 YYYZ= 4.8451 ZZZX= -4.9165 ZZZY= -3.6626 XXYY= -76.7473 XXZZ= -76.7903 YYZZ= -76.6953 XXYZ= -1.1823 YYXZ= 1.1678 ZZXY= -1.1473 N-N= 2.626427403320D+02 E-N=-1.693501264097D+03 KE= 4.978518068842D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342888 106.043711 2 O -10.376148 15.881651 3 O -10.376147 15.881664 4 O -10.376144 15.882095 5 O -10.376132 15.882001 6 O -6.808286 15.682477 7 O -4.969832 14.704896 8 O -4.969830 14.704894 9 O -4.969830 14.704894 10 O -0.992647 1.499237 11 O -0.890811 1.374061 12 O -0.890809 1.374056 13 O -0.890804 1.374055 14 O -0.733008 1.627736 15 O -0.633694 1.029680 16 O -0.633693 1.029644 17 O -0.633693 1.029680 18 O -0.602225 0.965619 19 O -0.602222 0.965626 20 O -0.578743 1.048076 21 O -0.578742 1.048071 22 O -0.578740 1.048070 23 O -0.539263 1.381337 24 O -0.539262 1.381327 25 O -0.539258 1.381346 26 V -0.110113 1.504406 27 V -0.110108 1.504396 28 V -0.110102 1.504319 29 V -0.101514 0.893239 30 V -0.051187 2.726080 31 V -0.041283 0.829251 32 V -0.041282 0.829254 33 V -0.038222 0.863007 34 V -0.038219 0.863037 35 V -0.038217 0.863026 36 V 0.006349 1.143406 37 V 0.006351 1.143418 38 V 0.006353 1.143429 39 V 0.025550 1.012197 40 V 0.025552 1.012207 41 V 0.025553 1.012209 42 V 0.197182 1.952400 43 V 0.197190 1.952318 44 V 0.197192 1.952299 45 V 0.247577 1.735098 46 V 0.247581 1.735105 47 V 0.296736 1.650448 48 V 0.435786 1.924992 49 V 0.435791 1.925034 50 V 0.435794 1.925034 51 V 0.467421 1.878455 52 V 0.467428 1.878428 53 V 0.467437 1.878514 54 V 0.473988 1.859172 55 V 0.569720 1.891076 56 V 0.569721 1.891072 57 V 0.576810 1.779382 58 V 0.576826 1.779386 59 V 0.576840 1.779372 60 V 0.685457 2.264900 61 V 0.685460 2.264936 62 V 0.685465 2.264970 63 V 0.697381 2.477560 64 V 0.697385 2.477551 65 V 0.697387 2.477564 66 V 0.711064 2.551973 67 V 0.716045 2.657598 68 V 0.716048 2.657630 69 V 0.716051 2.657579 70 V 0.741034 2.421997 71 V 0.741035 2.422011 72 V 0.816007 2.752096 73 V 0.816010 2.752114 74 V 0.816013 2.752113 75 V 1.095579 2.254475 76 V 1.095586 2.254485 77 V 1.095604 2.254508 78 V 1.228245 2.454471 79 V 1.228245 2.454471 80 V 1.228246 2.454471 81 V 1.238479 2.314943 82 V 1.307144 2.553863 83 V 1.307145 2.553864 84 V 1.505635 2.729083 85 V 1.505651 2.729104 86 V 1.505672 2.729123 87 V 1.750883 3.727805 88 V 1.852330 2.841519 89 V 1.852332 2.841526 90 V 1.852338 2.841523 91 V 1.853311 2.835601 92 V 1.874285 3.113379 93 V 1.874288 3.113383 94 V 1.880059 3.197223 95 V 1.880062 3.197237 96 V 1.880067 3.197239 97 V 1.932683 3.277194 98 V 1.932686 3.277190 99 V 1.932689 3.277188 100 V 1.965137 3.591027 101 V 1.965143 3.591048 102 V 1.965147 3.591067 103 V 2.146731 3.208434 104 V 2.146735 3.208438 105 V 2.146741 3.208445 106 V 2.190880 3.327649 107 V 2.190884 3.327663 108 V 2.190889 3.327663 109 V 2.193903 3.378895 110 V 2.193908 3.378901 111 V 2.419644 3.507031 112 V 2.475082 3.540417 113 V 2.475092 3.540427 114 V 2.475102 3.540438 115 V 2.611269 3.783804 116 V 2.611274 3.783810 117 V 2.653573 3.780499 118 V 2.653577 3.780502 119 V 2.653581 3.780507 120 V 2.673760 3.825196 121 V 2.673763 3.825197 122 V 2.673765 3.825201 123 V 2.958087 5.191470 124 V 3.006381 4.925558 125 V 3.006383 4.925557 126 V 3.006387 4.925565 127 V 3.224525 5.073024 128 V 3.224533 5.073028 129 V 3.224534 5.073031 130 V 3.243231 5.075878 131 V 3.243232 5.075883 132 V 3.251551 5.055038 133 V 3.251553 5.055043 134 V 3.251555 5.055042 135 V 3.349666 10.516026 136 V 4.262465 9.986835 137 V 4.273339 10.004909 138 V 4.273341 10.004917 139 V 4.273346 10.004929 Total kinetic energy from orbitals= 4.978518068842D+02 Exact polarizability: 60.533 0.000 60.533 0.000 -0.001 60.532 Approx polarizability: 83.313 0.001 83.313 -0.001 0.001 83.312 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P freq 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 -10.25532 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00828 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28953 -0.31392 6 C 1 px Ryd( 3p) 0.00133 0.49281 7 C 1 py Val( 2p) 1.30903 -0.30589 8 C 1 py Ryd( 3p) 0.00101 0.50011 9 C 1 pz Val( 2p) 1.24727 -0.33131 10 C 1 pz Ryd( 3p) 0.00204 0.47703 11 C 1 dxy Ryd( 3d) 0.00067 2.21247 12 C 1 dxz Ryd( 3d) 0.00095 2.06822 13 C 1 dyz Ryd( 3d) 0.00063 2.16374 14 C 1 dx2y2 Ryd( 3d) 0.00039 1.94054 15 C 1 dz2 Ryd( 3d) 0.00038 1.84200 16 H 2 S Val( 1S) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00014 2.35633 19 H 2 py Ryd( 2p) 0.00015 2.37602 20 H 2 pz Ryd( 2p) 0.00019 2.36329 21 H 3 S Val( 1S) 0.70114 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00009 2.19036 24 H 3 py Ryd( 2p) 0.00022 2.58603 25 H 3 pz Ryd( 2p) 0.00017 2.31926 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00026 2.60204 29 H 4 py Ryd( 2p) 0.00013 2.32316 30 H 4 pz Ryd( 2p) 0.00009 2.17044 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20604 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00828 34 C 5 S Ryd( 4S) 0.00001 4.10817 35 C 5 px Val( 2p) 1.28182 -0.31708 36 C 5 px Ryd( 3p) 0.00146 0.48994 37 C 5 py Val( 2p) 1.28172 -0.31713 38 C 5 py Ryd( 3p) 0.00146 0.48991 39 C 5 pz Val( 2p) 1.28229 -0.31689 40 C 5 pz Ryd( 3p) 0.00146 0.49010 41 C 5 dxy Ryd( 3d) 0.00085 2.12953 42 C 5 dxz Ryd( 3d) 0.00084 2.12887 43 C 5 dyz Ryd( 3d) 0.00085 2.13267 44 C 5 dx2y2 Ryd( 3d) 0.00024 1.91760 45 C 5 dz2 Ryd( 3d) 0.00024 1.91833 46 H 6 S Val( 1S) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00009 2.18951 49 H 6 py Ryd( 2p) 0.00026 2.59806 50 H 6 pz Ryd( 2p) 0.00013 2.30811 51 H 7 S Val( 1S) 0.70114 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00013 2.30484 54 H 7 py Ryd( 2p) 0.00009 2.19089 55 H 7 pz Ryd( 2p) 0.00026 2.59993 56 H 8 S Val( 1S) 0.70114 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00026 2.60047 59 H 8 py Ryd( 2p) 0.00013 2.30511 60 H 8 pz Ryd( 2p) 0.00009 2.19007 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00827 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.24718 -0.33135 66 C 9 px Ryd( 3p) 0.00204 0.47701 67 C 9 py Val( 2p) 1.28948 -0.31394 68 C 9 py Ryd( 3p) 0.00133 0.49278 69 C 9 pz Val( 2p) 1.30917 -0.30584 70 C 9 pz Ryd( 3p) 0.00101 0.50015 71 C 9 dxy Ryd( 3d) 0.00095 2.07049 72 C 9 dxz Ryd( 3d) 0.00062 2.15958 73 C 9 dyz Ryd( 3d) 0.00067 2.21535 74 C 9 dx2y2 Ryd( 3d) 0.00027 1.87270 75 C 9 dz2 Ryd( 3d) 0.00049 1.90885 76 H 10 S Val( 1S) 0.70113 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00019 2.36681 79 H 10 py Ryd( 2p) 0.00014 2.35739 80 H 10 pz Ryd( 2p) 0.00015 2.37146 81 H 11 S Val( 1S) 0.70113 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.31556 84 H 11 py Ryd( 2p) 0.00009 2.19215 85 H 11 pz Ryd( 2p) 0.00022 2.58794 86 H 12 S Val( 1S) 0.70114 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00009 2.16996 89 H 12 py Ryd( 2p) 0.00026 2.59891 90 H 12 pz Ryd( 2p) 0.00013 2.32677 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00827 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.30923 -0.30581 96 C 13 px Ryd( 3p) 0.00101 0.50017 97 C 13 py Val( 2p) 1.24754 -0.33120 98 C 13 py Ryd( 3p) 0.00203 0.47713 99 C 13 pz Val( 2p) 1.28906 -0.31412 100 C 13 pz Ryd( 3p) 0.00134 0.49264 101 C 13 dxy Ryd( 3d) 0.00062 2.16248 102 C 13 dxz Ryd( 3d) 0.00067 2.21096 103 C 13 dyz Ryd( 3d) 0.00096 2.07120 104 C 13 dx2y2 Ryd( 3d) 0.00049 1.86047 105 C 13 dz2 Ryd( 3d) 0.00027 1.92186 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) 0.00022 2.58861 109 H 14 py Ryd( 2p) 0.00017 2.31588 110 H 14 pz Ryd( 2p) 0.00009 2.19117 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00013 2.32368 114 H 15 py Ryd( 2p) 0.00009 2.17132 115 H 15 pz Ryd( 2p) 0.00026 2.60065 116 H 16 S Val( 1S) 0.70114 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00015 2.37440 119 H 16 py Ryd( 2p) 0.00019 2.36765 120 H 16 pz Ryd( 2p) 0.00014 2.35358 121 P 17 S Cor( 1S) 2.00000 -76.49195 122 P 17 S Cor( 2S) 1.99865 -7.46638 123 P 17 S Val( 3S) 1.03720 -0.56901 124 P 17 S Ryd( 4S) 0.00204 0.50117 125 P 17 S Ryd( 5S) 0.00000 3.25236 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75047 -0.24750 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) 0.75047 -0.24750 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) 0.75047 -0.24751 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.00998 0.83349 136 P 17 dxz Ryd( 3d) 0.00995 0.83260 137 P 17 dyz Ryd( 3d) 0.01000 0.83427 138 P 17 dx2y2 Ryd( 3d) 0.00650 0.71821 139 P 17 dz2 Ryd( 3d) 0.00650 0.71825 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 -1.06010 1.99942 5.05186 0.00882 7.06010 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06011 1.99942 5.05187 0.00882 7.06011 H 6 0.29781 0.00000 0.70114 0.00104 0.70219 H 7 0.29781 0.00000 0.70114 0.00104 0.70219 H 8 0.29781 0.00000 0.70114 0.00104 0.70219 C 9 -1.06010 1.99942 5.05186 0.00882 7.06010 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 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06010 1.99942 5.05187 0.00882 7.06010 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66659 9.99814 3.28862 0.04665 13.33341 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 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 49.72330 0.27670 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 49.72330 ( 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 0.27670 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4996 -0.0129 -0.5028 -0.0050 0.4978 0.0170 -0.0141 0.0104 -0.0097 0.0038 -0.0036 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0102 0.0129 -0.0146 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 0.4988 -0.0070 0.0005 -0.2407 -0.0109 0.7007 -0.0083 0.4488 0.0171 -0.0060 -0.0039 0.0122 -0.0143 -0.0052 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0075 -0.0158 -0.0134 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.7042 0.0097 0.4430 0.0052 0.2413 -0.0190 -0.0138 -0.0114 -0.0074 -0.0065 0.0033 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0185 -0.0115 -0.0030 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4425 -0.0081 0.2436 -0.0045 -0.7010 0.0129 0.0073 -0.0209 -0.0115 0.0046 0.0142 ( 40.44%) 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 -0.4410 0.0006 0.0000 -0.2428 0.0004 0.0000 0.6986 -0.0010 0.0231 -0.0664 -0.0366 0.0146 0.0450 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.2421 -0.0124 0.7016 0.0112 0.4466 -0.0142 -0.0058 -0.0034 0.0169 -0.0094 0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0077 -0.0187 -0.0087 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 0.4988 -0.0070 0.0005 0.4427 -0.0143 0.2451 0.0124 -0.7030 -0.0111 0.0034 -0.0169 -0.0060 0.0072 0.0068 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0086 -0.0078 0.0187 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 0.7034 0.0112 0.4431 -0.0143 0.2431 0.0123 -0.0169 -0.0059 -0.0034 -0.0022 0.0097 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0187 -0.0086 -0.0077 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 0.4997 -0.0092 -0.5004 0.0092 0.4964 -0.0091 -0.0168 0.0167 -0.0167 0.0000 -0.0001 ( 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 -0.0009 0.0000 0.0000 -0.4980 0.0007 0.0000 0.4987 -0.0007 0.0000 -0.4947 0.0007 -0.0535 0.0531 -0.0532 -0.0001 -0.0004 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5015 0.0170 -0.5008 0.0130 0.4980 0.0050 -0.0106 0.0097 -0.0140 -0.0050 -0.0017 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0147 0.0102 -0.0128 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 0.4988 -0.0070 0.0005 0.4444 0.0172 0.2445 0.0109 -0.7021 0.0082 0.0039 -0.0121 -0.0061 0.0025 0.0150 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0133 -0.0076 0.0158 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 -0.2402 0.0190 0.7018 0.0097 0.4473 0.0051 -0.0114 -0.0075 0.0139 -0.0061 -0.0038 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0030 -0.0185 -0.0116 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.7015 -0.0129 0.4428 -0.0081 0.2417 -0.0044 -0.0209 -0.0114 -0.0072 -0.0100 0.0111 ( 40.44%) 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 -0.6991 0.0010 0.0000 -0.4413 0.0006 0.0000 -0.2408 0.0004 -0.0665 -0.0363 -0.0229 -0.0317 0.0353 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 -0.4988 0.0070 -0.0005 0.7026 -0.0082 0.4448 0.0171 0.2426 0.0110 -0.0121 -0.0060 -0.0039 -0.0118 0.0097 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0158 -0.0133 -0.0075 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 0.4436 0.0051 0.2431 -0.0190 -0.7031 -0.0098 0.0075 -0.0138 -0.0115 -0.0004 0.0072 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0115 -0.0031 0.0185 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 0.5011 0.0049 -0.5023 -0.0170 0.4968 -0.0130 -0.0098 0.0140 -0.0105 0.0011 0.0050 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0129 0.0147 -0.0101 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.2406 0.0044 0.6997 -0.0128 0.4462 -0.0082 -0.0113 -0.0072 0.0210 -0.0145 -0.0029 ( 40.44%) 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 0.2398 -0.0004 0.0000 -0.6973 0.0010 0.0000 -0.4447 0.0006 -0.0360 -0.0230 0.0669 -0.0462 -0.0092 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 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 0.0002 0.0000 0.0001 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 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0094 -0.3068 -0.0052 -0.1706 0.0149 0.4873 0.0415 -0.1198 -0.0655 0.0264 0.0810 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0012 0.0001 -0.0022 -0.2947 0.0067 0.9019 0.0010 0.1284 0.0893 0.1343 -0.2361 -0.0129 -0.0346 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 -0.0057 -0.7681 -0.0013 -0.1733 -0.0040 -0.5448 -0.1823 0.0613 -0.0538 -0.1102 0.1764 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0146 0.3851 -0.0080 0.2119 0.0231 -0.6099 0.1118 -0.3217 -0.1771 0.0708 0.2179 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.65%) 31. (0.00001) RY*( 6) C 1 s( 2.05%)p 2.02( 4.13%)d45.87( 93.83%) 32. (0.00000) RY*( 7) C 1 s( 80.71%)p 0.02( 1.23%)d 0.22( 18.05%) 33. (0.00001) RY*( 8) C 1 s( 0.12%)p63.11( 7.50%)d99.99( 92.38%) 34. (0.00000) RY*( 9) C 1 s( 0.55%)p 1.18( 0.65%)d99.99( 98.79%) 35. (0.00001) RY*(10) C 1 s( 3.77%)p 1.20( 4.53%)d24.33( 91.70%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1519 0.0306 -0.1530 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.92( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1016 0.1125 -0.1562 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0699 0.0349 -0.2031 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.93( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0106 -0.3469 0.0107 0.3482 -0.0106 -0.3451 -0.0964 0.0958 -0.0957 0.0000 -0.0009 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0050 -0.6712 -0.0051 -0.6828 -0.0001 -0.0134 -0.0782 -0.1679 -0.0894 -0.1916 0.0630 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4001 0.0028 0.3779 0.0058 0.7836 0.1487 0.0074 -0.1440 0.0626 0.1903 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0164 0.4348 0.0165 -0.4354 -0.0163 0.4319 -0.2594 0.2573 -0.2577 -0.0004 -0.0021 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.86%)p 0.94( 5.54%)d15.11( 88.60%) 54. (0.00001) RY*( 7) C 5 s( 5.13%)p 1.05( 5.39%)d17.45( 89.48%) 55. (0.00001) RY*( 8) C 5 s( 4.67%)p 1.14( 5.32%)d19.29( 90.01%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.90%)d24.65( 96.10%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.85%)d24.97( 96.15%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1167 -0.0857 0.1627 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.92( 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 0.1633 -0.1166 0.0845 63. (0.00006) RY*( 2) H 7 s( 3.47%)p27.82( 96.53%) 64. (0.00005) RY*( 3) H 7 s( 1.09%)p90.57( 98.91%) 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 0.0853 -0.1635 0.1157 67. (0.00006) RY*( 2) H 8 s( 3.49%)p27.67( 96.51%) 68. (0.00005) RY*( 3) H 8 s( 1.07%)p92.15( 98.93%) 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 0.0149 0.4876 0.0094 0.3070 0.0052 0.1692 0.1200 0.0650 0.0412 0.0570 -0.0636 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0000 -0.0038 -0.5110 0.0060 0.8098 0.0000 0.0007 -0.0867 0.0976 -0.1617 0.1995 0.0107 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0011 0.0001 0.0017 0.2267 0.0011 0.1439 -0.0068 -0.9191 -0.1203 0.2210 0.1241 -0.0614 0.0254 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0231 -0.6103 0.0146 -0.3854 0.0080 -0.2102 0.3222 0.1758 0.1110 0.1535 -0.1711 74. (0.00003) RY*( 5) C 9 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 75. (0.00000) RY*( 6) C 9 s( 80.07%)p 0.02( 1.24%)d 0.23( 18.69%) 76. (0.00001) RY*( 7) C 9 s( 0.02%)p99.99( 7.66%)d99.99( 92.31%) 77. (0.00001) RY*( 8) C 9 s( 1.53%)p 2.68( 4.09%)d61.68( 94.38%) 78. (0.00001) RY*( 9) C 9 s( 1.76%)p 2.74( 4.80%)d53.24( 93.44%) 79. (0.00000) RY*(10) C 9 s( 3.82%)p 0.06( 0.24%)d25.10( 95.94%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1528 -0.1521 -0.0305 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.92( 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 -0.1566 -0.1013 -0.1121 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.93( 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2032 -0.0702 -0.0340 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.93( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0051 0.1684 -0.0149 -0.4861 -0.0095 -0.3098 -0.0647 -0.0413 0.1206 -0.0833 -0.0166 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0010 0.0001 -0.0067 -0.9041 -0.0024 -0.3153 0.0000 0.0055 -0.2000 -0.1510 -0.1029 0.0675 0.0722 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 -0.0012 -0.1672 0.0034 0.4652 -0.0061 -0.8200 -0.1365 0.1358 -0.1047 -0.0789 -0.1698 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0079 -0.2093 -0.0230 0.6087 -0.0147 0.3883 -0.1747 -0.1114 0.3238 -0.2238 -0.0447 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.98%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 2.23%)p 3.30( 7.36%)d40.53( 90.41%) 98. (0.00001) RY*( 7) C 13 s( 0.74%)p 5.86( 4.35%)d99.99( 94.91%) 99. (0.00000) RY*( 8) C 13 s( 79.00%)p 0.02( 1.61%)d 0.25( 19.39%) 100. (0.00001) RY*( 9) C 13 s( 5.11%)p 0.28( 1.44%)d18.30( 93.46%) 101. (0.00001) RY*(10) C 13 s( 0.12%)p28.39( 3.29%)d99.99( 96.59%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1119 0.1561 0.1024 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 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 -0.0340 0.2029 0.0710 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.93( 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 -0.0300 0.1523 0.1527 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.92( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.24( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 -0.0636 0.0000 -0.0410 -0.0473 0.0000 -0.0806 -0.0930 0.8725 -0.0015 0.0004 0.4487 -0.1060 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.24( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0396 0.0000 -0.0779 -0.0898 0.0000 0.0631 0.0727 -0.0983 0.8776 -0.0163 0.0924 -0.4303 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0837 -0.0965 0.0000 0.0589 0.0679 0.0000 0.0273 0.0316 0.1061 -0.0904 0.8863 -0.2788 -0.3020 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 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 -0.4345 -0.1424 0.2940 0.8390 -0.0219 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 0.0000 0.0000 -0.0001 -0.0003 0.0000 -0.0001 0.0000 0.0893 0.4248 0.3267 0.0258 0.8391 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 -0.0015 0.0000 0.0000 0.0024 0.0000 -0.0116 0.9925 0.0857 -0.0614 -0.0274 0.0441 0.0313 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 -0.0027 0.0000 0.0000 0.0015 0.0624 0.0259 0.0857 0.0053 -0.0533 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 0.0027 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0024 0.0255 0.0860 -0.0618 0.0487 -0.0234 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4996 0.0129 0.5028 0.0050 -0.4978 -0.0170 0.0141 -0.0104 0.0097 -0.0038 0.0036 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0102 -0.0129 0.0146 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 -0.4988 0.0070 -0.0005 0.2407 0.0109 -0.7007 0.0083 -0.4488 -0.0171 0.0060 0.0039 -0.0122 0.0143 0.0052 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0075 0.0158 0.0134 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.7042 -0.0097 -0.4430 -0.0052 -0.2413 0.0190 0.0138 0.0114 0.0074 0.0065 -0.0033 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0185 0.0115 0.0030 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4425 0.0081 -0.2436 0.0045 0.7010 -0.0129 -0.0073 0.0209 0.0115 -0.0046 -0.0142 ( 59.56%) -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 0.4410 -0.0006 0.0000 0.2428 -0.0004 0.0000 -0.6986 0.0010 -0.0231 0.0664 0.0366 -0.0146 -0.0450 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.2421 0.0124 -0.7016 -0.0112 -0.4466 0.0142 0.0058 0.0034 -0.0169 0.0094 -0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0077 0.0187 0.0087 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 -0.4988 0.0070 -0.0005 -0.4427 0.0143 -0.2451 -0.0124 0.7030 0.0111 -0.0034 0.0169 0.0060 -0.0072 -0.0068 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0086 0.0078 -0.0187 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 -0.7034 -0.0112 -0.4431 0.0143 -0.2431 -0.0123 0.0169 0.0059 0.0034 0.0022 -0.0097 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0187 0.0086 0.0077 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 -0.4997 0.0092 0.5004 -0.0092 -0.4964 0.0091 0.0168 -0.0167 0.0167 0.0000 0.0001 ( 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 0.0009 0.0000 0.0000 0.4980 -0.0007 0.0000 -0.4987 0.0007 0.0000 0.4947 -0.0007 0.0535 -0.0531 0.0532 0.0001 0.0004 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5015 -0.0170 0.5008 -0.0130 -0.4980 -0.0050 0.0106 -0.0097 0.0140 0.0050 0.0017 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0147 -0.0102 0.0128 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 -0.4988 0.0070 -0.0005 -0.4444 -0.0172 -0.2445 -0.0109 0.7021 -0.0082 -0.0039 0.0121 0.0061 -0.0025 -0.0150 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0133 0.0076 -0.0158 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 0.2402 -0.0190 -0.7018 -0.0097 -0.4473 -0.0051 0.0114 0.0075 -0.0139 0.0061 0.0038 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0030 0.0185 0.0116 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.7015 0.0129 -0.4428 0.0081 -0.2417 0.0044 0.0209 0.0114 0.0072 0.0100 -0.0111 ( 59.56%) -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 0.6991 -0.0010 0.0000 0.4413 -0.0006 0.0000 0.2408 -0.0004 0.0665 0.0363 0.0229 0.0317 -0.0353 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 0.4988 -0.0070 0.0005 -0.7026 0.0082 -0.4448 -0.0171 -0.2426 -0.0110 0.0121 0.0060 0.0039 0.0118 -0.0097 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0158 0.0133 0.0075 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 -0.4436 -0.0051 -0.2431 0.0190 0.7031 0.0098 -0.0075 0.0138 0.0115 0.0004 -0.0072 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0115 0.0031 -0.0185 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 -0.5011 -0.0049 0.5023 0.0170 -0.4968 0.0130 0.0098 -0.0140 0.0105 -0.0011 -0.0050 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0129 -0.0147 0.0101 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.2406 -0.0044 -0.6997 0.0128 -0.4462 0.0082 0.0113 0.0072 -0.0210 0.0145 0.0029 ( 59.56%) -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 -0.2398 0.0004 0.0000 0.6973 -0.0010 0.0000 0.4447 -0.0006 0.0360 0.0230 -0.0669 0.0462 0.0092 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 54.6 314.5 53.8 313.8 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 58.5 109.2 57.7 110.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 105.8 212.2 104.8 212.1 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 59.3 109.2 60.3 109.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 144.5 29.5 145.0 31.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 106.5 211.9 107.0 211.0 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 54.9 315.5 54.8 316.7 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 143.8 28.9 142.8 29.0 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 58.9 108.4 58.7 107.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 106.4 212.7 106.9 213.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 144.4 28.1 144.9 26.5 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.4 314.7 56.3 314.3 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /120. RY*( 7) P 17 0.80 10.49 0.082 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 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /121. RY*( 8) P 17 0.80 10.49 0.082 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.79 10.49 0.081 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78600 131(g),135(g),139(g),137(v) 129(v),133(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69144 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69144 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78600 127(g),139(g),135(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78601 131(g),139(g),127(g),126(v) 136(v),130(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78601 131(g),135(g),127(g),134(v) 125(v),128(v) 17. CR ( 1) C 1 1.99942 -10.25530 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 122(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49194 22. CR ( 2) P 17 1.99865 -7.46613 131(g),127(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96022 24. CR ( 4) P 17 1.99983 -4.96022 25. CR ( 5) P 17 1.99983 -4.96022 26. RY*( 1) C 1 0.00114 0.96547 27. RY*( 2) C 1 0.00094 0.65373 28. RY*( 3) C 1 0.00094 0.65374 29. RY*( 4) C 1 0.00016 0.83856 30. RY*( 5) C 1 0.00003 2.13123 31. RY*( 6) C 1 0.00001 2.15485 32. RY*( 7) C 1 0.00000 3.55651 33. RY*( 8) C 1 0.00001 2.05739 34. RY*( 9) C 1 0.00000 1.95901 35. RY*( 10) C 1 0.00001 1.83258 36. RY*( 1) H 2 0.00059 0.56847 37. RY*( 2) H 2 0.00007 2.06282 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81555 40. RY*( 1) H 3 0.00059 0.56843 41. RY*( 2) H 3 0.00007 2.06286 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 0.56842 45. RY*( 2) H 4 0.00007 2.06287 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81556 48. RY*( 1) C 5 0.00114 0.96546 49. RY*( 2) C 5 0.00094 0.65355 50. RY*( 3) C 5 0.00094 0.65356 51. RY*( 4) C 5 0.00016 0.83858 52. RY*( 5) C 5 0.00001 4.05522 53. RY*( 6) C 5 0.00001 1.96068 54. RY*( 7) C 5 0.00001 1.97674 55. RY*( 8) C 5 0.00001 1.98726 56. RY*( 9) C 5 0.00001 1.85553 57. RY*( 10) C 5 0.00001 1.85653 58. RY*( 1) H 6 0.00059 0.56849 59. RY*( 2) H 6 0.00007 2.06282 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56848 63. RY*( 2) H 7 0.00006 2.08139 64. RY*( 3) H 7 0.00005 2.12179 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56850 67. RY*( 2) H 8 0.00006 2.08107 68. RY*( 3) H 8 0.00005 2.12210 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65371 72. RY*( 3) C 9 0.00094 0.65376 73. RY*( 4) C 9 0.00016 0.83855 74. RY*( 5) C 9 0.00003 2.13125 75. RY*( 6) C 9 0.00000 3.54233 76. RY*( 7) C 9 0.00001 2.04518 77. RY*( 8) C 9 0.00001 2.14326 78. RY*( 9) C 9 0.00001 1.82082 79. RY*( 10) C 9 0.00000 2.00871 80. RY*( 1) H 10 0.00059 0.56847 81. RY*( 2) H 10 0.00007 2.06282 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56844 85. RY*( 2) H 11 0.00007 2.06285 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56843 89. RY*( 2) H 12 0.00007 2.06285 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96548 93. RY*( 2) C 13 0.00094 0.65377 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83855 96. RY*( 5) C 13 0.00003 2.13126 97. RY*( 6) C 13 0.00001 2.07350 98. RY*( 7) C 13 0.00001 2.13091 99. RY*( 8) C 13 0.00000 3.53142 100. RY*( 9) C 13 0.00001 1.95441 101. RY*( 10) C 13 0.00001 1.87007 102. RY*( 1) H 14 0.00059 0.56845 103. RY*( 2) H 14 0.00007 2.06284 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 0.56843 107. RY*( 2) H 15 0.00007 2.06285 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 0.56848 111. RY*( 2) H 16 0.00007 2.06281 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81554 114. RY*( 1) P 17 0.00546 0.85482 115. RY*( 2) P 17 0.00545 0.85481 116. RY*( 3) P 17 0.00545 0.85482 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65120 119. RY*( 6) P 17 0.00204 0.50090 120. RY*( 7) P 17 0.00048 0.22992 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 3.25236 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03205 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27756 131. BD*( 1) C 5 - P 17 0.04344 0.03208 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 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27756 139. BD*( 1) C 13 - P 17 0.04344 0.03207 ------------------------------- Total Lewis 49.72330 ( 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 --- -19.3897 -18.3624 -0.0029 -0.0022 -0.0019 42.4113 Low frequencies --- 160.3810 191.0350 191.3916 Diagonal vibrational polarizability: 3.5446791 3.5447820 3.5442381 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 -- 160.2380 191.0308 191.3883 Red. masses -- 1.0080 1.0256 1.0257 Frc consts -- 0.0152 0.0221 0.0221 IR Inten -- 0.0002 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 2 1 -0.10 -0.24 -0.15 0.00 0.09 0.05 -0.16 -0.36 -0.22 3 1 0.25 -0.01 0.16 -0.10 0.02 -0.07 0.39 -0.01 0.24 4 1 -0.16 0.25 -0.02 0.03 -0.07 -0.02 -0.25 0.40 -0.02 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.02 -0.01 6 1 -0.20 -0.12 0.08 0.03 0.01 -0.03 -0.02 -0.02 -0.03 7 1 0.08 0.20 0.12 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 8 1 0.12 -0.08 -0.20 0.01 0.02 -0.02 0.00 -0.04 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 10 1 -0.15 0.10 0.25 0.16 -0.14 -0.27 0.16 -0.07 -0.26 11 1 0.16 -0.25 0.01 -0.17 0.28 0.01 -0.18 0.28 -0.02 12 1 -0.02 0.16 -0.26 0.02 -0.20 0.31 0.00 -0.15 0.26 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 14 1 0.01 -0.16 0.25 0.02 -0.24 0.39 0.02 0.06 -0.10 15 1 -0.26 0.02 -0.16 -0.38 0.01 -0.23 0.14 -0.02 0.09 16 1 0.25 0.15 -0.10 0.36 0.22 -0.13 -0.10 -0.06 0.08 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 -- 204.5534 220.9216 221.0605 Red. masses -- 1.0255 2.3364 2.3365 Frc consts -- 0.0253 0.0672 0.0673 IR Inten -- 0.0005 0.0012 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 0.16 0.06 0.15 -0.05 0.08 2 1 -0.06 -0.14 -0.08 -0.01 0.20 0.13 0.29 -0.02 -0.03 3 1 0.10 -0.03 0.07 0.10 0.26 -0.04 0.20 -0.07 0.15 4 1 -0.08 0.11 -0.03 -0.05 0.19 0.17 0.13 -0.09 0.21 5 6 0.00 0.00 0.00 -0.10 -0.14 -0.05 0.11 -0.03 -0.14 6 1 0.42 0.25 -0.17 -0.21 -0.13 -0.13 0.08 0.04 -0.27 7 1 -0.17 -0.42 -0.25 -0.16 -0.17 -0.10 0.25 -0.14 -0.09 8 1 -0.25 0.17 0.42 -0.03 -0.30 0.03 0.13 -0.02 -0.21 9 6 -0.01 0.01 0.02 0.04 -0.12 0.12 -0.09 0.08 0.11 10 1 -0.08 0.06 0.14 -0.09 -0.25 0.12 -0.10 0.13 0.17 11 1 0.07 -0.10 0.03 0.15 -0.12 0.19 -0.04 0.19 0.19 12 1 -0.03 0.08 -0.10 0.10 -0.14 0.18 -0.26 0.03 0.12 13 6 0.02 0.01 -0.01 0.04 0.10 -0.13 -0.16 -0.01 -0.06 14 1 0.03 -0.07 0.09 0.07 0.11 -0.22 -0.26 0.12 -0.01 15 1 -0.09 0.03 -0.07 0.02 0.27 -0.09 -0.21 -0.04 -0.11 16 1 0.13 0.08 -0.06 0.08 0.04 -0.24 -0.19 -0.12 -0.15 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 -- 267.0121 268.0506 268.0976 Red. masses -- 2.4682 2.4716 2.4718 Frc consts -- 0.1037 0.1046 0.1047 IR Inten -- 1.7500 1.7743 1.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.00 0.04 0.10 0.11 0.04 0.10 -0.10 2 1 0.34 -0.05 -0.18 0.11 0.18 0.13 -0.02 0.12 -0.02 3 1 0.15 -0.15 0.15 0.21 0.23 -0.01 0.08 0.17 -0.18 4 1 0.15 -0.14 0.13 -0.05 0.11 0.36 0.01 0.13 -0.07 5 6 -0.09 0.08 -0.08 0.07 0.12 0.04 -0.09 0.02 0.11 6 1 -0.09 0.08 -0.08 0.24 0.10 0.17 -0.04 -0.08 0.30 7 1 -0.09 0.07 -0.09 0.17 0.16 0.11 -0.30 0.18 0.04 8 1 -0.09 0.07 -0.07 -0.03 0.35 -0.08 -0.12 0.00 0.23 9 6 0.01 -0.13 0.06 -0.14 -0.03 -0.03 -0.04 0.06 0.14 10 1 -0.17 -0.34 0.05 -0.09 0.05 0.00 -0.11 0.08 0.22 11 1 0.16 -0.16 0.15 -0.15 0.02 -0.01 0.10 0.22 0.29 12 1 0.15 -0.14 0.15 -0.23 -0.05 -0.04 -0.27 -0.03 0.17 13 6 0.05 -0.01 0.14 0.14 -0.03 -0.05 -0.04 -0.14 0.01 14 1 0.13 -0.15 0.17 0.27 -0.17 -0.17 -0.13 -0.08 0.13 15 1 0.14 -0.16 0.14 0.18 0.11 0.02 -0.04 -0.34 -0.06 16 1 0.03 0.17 0.34 0.19 0.06 -0.02 -0.10 -0.13 0.08 17 15 -0.07 0.08 -0.07 -0.07 -0.10 -0.04 0.08 -0.02 -0.10 10 11 12 A A A Frequencies -- 613.5794 752.6586 756.0652 Red. masses -- 3.9096 3.5714 3.5960 Frc consts -- 0.8672 1.1920 1.2111 IR Inten -- 0.0001 4.1560 4.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 -0.21 -0.09 -0.01 0.07 -0.10 -0.09 0.13 2 1 0.12 0.07 -0.20 0.12 0.02 -0.11 -0.11 -0.01 0.23 3 1 0.13 0.07 -0.20 -0.06 -0.10 0.23 0.04 0.05 -0.01 4 1 0.13 0.07 -0.20 -0.07 -0.12 0.22 -0.19 -0.04 0.31 5 6 0.15 -0.15 0.15 0.19 -0.19 0.19 0.01 -0.03 -0.04 6 1 0.14 -0.15 0.14 0.19 -0.19 0.19 0.16 -0.14 0.21 7 1 0.14 -0.14 0.14 0.19 -0.19 0.19 -0.10 0.16 -0.04 8 1 0.15 -0.14 0.14 0.19 -0.19 0.19 -0.09 0.11 0.01 9 6 -0.21 -0.13 -0.07 0.07 0.09 0.01 0.12 0.04 0.00 10 1 -0.20 -0.12 -0.07 -0.12 -0.13 -0.02 0.09 0.12 0.11 11 1 -0.20 -0.13 -0.06 0.23 0.05 0.09 0.23 0.21 0.13 12 1 -0.20 -0.13 -0.07 0.22 0.07 0.12 -0.13 -0.05 0.02 13 6 -0.07 0.21 0.13 0.01 -0.07 -0.10 -0.09 0.26 0.14 14 1 -0.06 0.20 0.13 0.09 -0.23 -0.06 -0.07 0.22 0.17 15 1 -0.07 0.20 0.13 0.12 -0.22 -0.08 -0.06 0.18 0.14 16 1 -0.07 0.20 0.12 -0.02 0.11 0.12 -0.11 0.32 0.23 17 15 0.00 0.00 0.00 -0.10 0.10 -0.10 0.03 -0.10 -0.14 13 14 15 A A A Frequencies -- 756.0740 820.5972 820.6525 Red. masses -- 3.5969 1.1710 1.1710 Frc consts -- 1.2114 0.4646 0.4647 IR Inten -- 4.2907 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.22 -0.04 0.04 -0.01 -0.04 0.01 -0.03 2 1 0.20 0.13 -0.24 0.23 0.03 -0.28 0.21 0.09 -0.18 3 1 0.22 0.12 -0.26 -0.04 -0.13 0.25 0.08 -0.02 0.08 4 1 0.05 0.04 -0.03 0.04 -0.13 0.09 -0.05 -0.11 0.23 5 6 -0.04 -0.03 0.01 0.03 -0.03 -0.06 0.05 0.05 0.00 6 1 0.10 0.03 0.00 0.18 -0.22 0.33 -0.23 0.00 -0.07 7 1 0.19 -0.09 0.14 -0.23 0.29 -0.10 -0.25 0.04 -0.19 8 1 -0.10 0.18 -0.18 -0.11 0.10 0.11 0.18 -0.32 0.27 9 6 0.23 0.14 0.10 -0.02 0.02 0.01 0.02 -0.06 0.04 10 1 0.32 0.19 0.07 -0.01 -0.06 -0.06 0.34 0.30 0.07 11 1 0.12 0.08 0.01 -0.05 -0.09 -0.05 -0.26 0.01 -0.12 12 1 0.28 0.19 0.06 0.15 0.06 0.03 -0.20 0.01 -0.17 13 6 -0.05 0.01 0.03 0.03 -0.03 0.06 -0.03 0.00 -0.01 14 1 0.10 -0.14 -0.14 -0.08 0.20 -0.05 0.10 -0.17 -0.07 15 1 -0.01 0.25 0.14 -0.16 0.25 0.03 0.06 0.03 0.06 16 1 0.06 0.08 0.00 0.09 -0.30 -0.30 0.02 0.16 0.10 17 15 -0.14 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 827.3605 972.3729 972.4365 Red. masses -- 1.1714 1.3000 1.2999 Frc consts -- 0.4724 0.7242 0.7242 IR Inten -- 0.0012 0.0009 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.03 0.05 0.05 0.05 -0.05 0.06 -0.01 2 1 0.05 0.13 0.08 -0.12 -0.13 0.03 0.21 0.03 -0.29 3 1 0.25 0.18 -0.23 -0.21 -0.10 0.13 -0.06 -0.13 0.27 4 1 -0.18 0.01 0.34 0.16 0.05 -0.33 0.04 -0.13 0.07 5 6 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.07 -0.03 0.04 6 1 0.00 0.00 0.00 0.23 -0.16 0.24 0.07 0.10 -0.09 7 1 0.00 0.00 0.00 -0.04 0.17 0.01 0.26 -0.16 0.19 8 1 0.00 0.00 0.00 -0.16 0.20 -0.05 -0.09 0.17 -0.23 9 6 -0.03 0.02 0.06 -0.01 -0.02 0.08 0.05 -0.07 -0.01 10 1 0.08 -0.05 -0.14 0.24 0.12 -0.04 0.17 0.21 0.13 11 1 -0.23 -0.25 -0.18 -0.30 -0.16 -0.16 -0.02 0.15 0.03 12 1 0.34 0.18 -0.01 0.11 0.12 -0.09 -0.32 -0.12 -0.11 13 6 0.06 0.03 -0.02 -0.03 0.03 -0.07 0.07 0.03 -0.01 14 1 -0.18 0.23 0.26 0.06 -0.16 0.05 -0.15 0.25 0.22 15 1 -0.01 -0.34 -0.18 0.14 -0.22 -0.04 -0.02 -0.25 -0.16 16 1 -0.14 -0.08 0.05 -0.09 0.27 0.25 -0.10 -0.12 0.00 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 -- 1012.5083 1013.0982 1013.1164 Red. masses -- 1.5960 1.5949 1.5948 Frc consts -- 0.9640 0.9645 0.9644 IR Inten -- 77.5590 77.7317 77.7345 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.04 0.02 0.08 0.05 0.05 0.02 0.00 2 1 -0.28 -0.09 0.33 -0.05 -0.15 -0.11 -0.07 -0.06 0.03 3 1 -0.05 0.09 -0.23 -0.26 -0.17 0.27 -0.07 0.00 -0.04 4 1 -0.01 0.18 -0.18 0.19 -0.02 -0.29 0.08 0.06 -0.20 5 6 0.02 -0.02 0.02 0.01 0.08 0.07 0.08 0.03 -0.05 6 1 0.03 -0.03 0.04 -0.28 0.18 -0.28 -0.10 -0.14 0.13 7 1 0.03 -0.02 0.02 0.03 -0.23 -0.03 -0.31 0.19 -0.23 8 1 0.03 -0.04 0.04 0.21 -0.26 0.05 0.09 -0.18 0.29 9 6 0.04 -0.07 0.05 -0.03 0.05 0.05 0.04 0.01 -0.06 10 1 0.33 0.28 0.09 0.02 -0.09 -0.13 -0.13 -0.01 0.09 11 1 -0.22 0.05 -0.08 -0.09 -0.19 -0.08 0.26 0.19 0.15 12 1 -0.18 0.00 -0.17 0.32 0.17 0.05 -0.14 -0.12 0.06 13 6 0.06 -0.04 0.07 0.03 0.02 0.04 0.08 0.05 -0.04 14 1 -0.09 0.24 -0.03 -0.09 0.18 0.07 -0.14 0.20 0.27 15 1 -0.18 0.16 -0.02 -0.08 0.04 -0.02 0.02 -0.36 -0.21 16 1 0.08 -0.33 -0.27 -0.02 -0.09 -0.05 -0.17 -0.07 0.09 17 15 -0.06 0.05 -0.05 -0.01 -0.07 -0.06 -0.07 -0.03 0.05 22 23 24 A A A Frequencies -- 1359.9597 1361.3485 1361.4461 Red. masses -- 1.2075 1.2048 1.2048 Frc consts -- 1.3158 1.3155 1.3158 IR Inten -- 21.0460 20.8823 20.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.05 0.03 -0.08 -0.02 -0.01 0.03 2 1 -0.15 -0.01 0.11 -0.34 -0.03 0.26 0.13 -0.01 -0.12 3 1 -0.06 -0.12 0.13 -0.19 -0.27 0.27 0.06 0.11 -0.11 4 1 -0.03 -0.03 0.18 -0.08 -0.04 0.42 0.04 0.00 -0.17 5 6 -0.07 0.07 -0.07 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.24 -0.13 0.40 -0.03 -0.01 0.00 0.00 -0.01 0.02 7 1 0.41 -0.24 0.13 -0.01 0.00 -0.01 0.01 -0.03 -0.01 8 1 0.13 -0.41 0.24 -0.01 0.02 0.01 0.02 -0.02 -0.01 9 6 -0.03 -0.02 -0.01 0.07 0.04 0.02 0.05 0.04 0.02 10 1 0.10 0.14 0.01 -0.24 -0.29 -0.01 -0.16 -0.23 -0.03 11 1 0.12 0.06 0.11 -0.24 -0.15 -0.24 -0.17 -0.13 -0.17 12 1 0.17 0.02 0.03 -0.36 -0.08 -0.02 -0.27 -0.05 -0.03 13 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.03 0.09 0.06 14 1 0.09 -0.11 -0.05 -0.04 0.04 0.04 0.30 -0.30 -0.20 15 1 0.03 -0.15 -0.02 -0.02 0.07 0.00 0.04 -0.46 -0.10 16 1 0.01 -0.09 -0.12 -0.02 0.03 0.06 0.02 -0.29 -0.37 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 -- 1387.6187 1453.8287 1453.8407 Red. masses -- 1.1845 1.0491 1.0491 Frc consts -- 1.3438 1.3065 1.3065 IR Inten -- 0.0076 0.0053 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 -0.01 -0.01 -0.01 0.03 -0.02 0.01 2 1 -0.22 -0.02 0.17 0.06 0.15 0.10 0.17 -0.01 -0.13 3 1 -0.12 -0.18 0.18 0.06 -0.06 0.10 -0.37 -0.06 -0.13 4 1 -0.06 -0.02 0.28 -0.03 0.08 -0.09 -0.21 0.30 0.11 5 6 0.04 -0.04 0.04 0.01 0.03 0.02 -0.03 0.00 0.03 6 1 -0.15 0.08 -0.24 -0.08 -0.16 0.25 0.38 0.17 -0.03 7 1 -0.24 0.15 -0.08 -0.15 -0.37 -0.22 -0.20 0.11 -0.05 8 1 -0.08 0.24 -0.14 0.07 0.10 -0.28 0.22 -0.23 -0.26 9 6 -0.05 -0.03 -0.02 0.01 -0.03 0.01 0.00 0.01 -0.02 10 1 0.17 0.22 0.02 -0.14 -0.13 0.05 -0.01 0.13 0.12 11 1 0.18 0.12 0.18 -0.15 0.34 0.03 -0.02 -0.14 -0.08 12 1 0.28 0.06 0.02 0.12 0.17 -0.24 0.02 -0.13 0.21 13 6 -0.02 0.05 0.03 -0.02 0.01 -0.02 0.00 0.01 -0.02 14 1 0.18 -0.18 -0.12 -0.07 -0.08 0.30 0.01 -0.14 0.23 15 1 0.02 -0.28 -0.06 0.29 0.06 0.19 0.10 0.11 0.08 16 1 0.02 -0.17 -0.22 0.04 -0.08 -0.17 -0.11 -0.13 -0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.2714 1461.5780 1461.6126 Red. masses -- 1.0488 1.0432 1.0432 Frc consts -- 1.3069 1.3130 1.3130 IR Inten -- 0.0044 0.0011 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.01 0.02 0.02 0.02 -0.02 0.01 2 1 -0.13 -0.33 -0.20 -0.08 -0.28 -0.19 0.18 0.07 -0.08 3 1 -0.09 0.13 -0.22 -0.14 0.10 -0.21 -0.30 -0.08 -0.06 4 1 0.08 -0.19 0.18 0.03 -0.11 0.18 -0.20 0.30 0.05 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 6 1 -0.01 -0.01 0.01 -0.01 0.08 -0.17 -0.29 -0.15 0.07 7 1 -0.01 -0.02 -0.01 0.15 0.24 0.17 0.12 -0.16 0.00 8 1 0.00 0.01 -0.01 -0.09 -0.03 0.26 -0.15 0.19 0.13 9 6 0.02 -0.01 -0.03 0.00 -0.01 0.03 -0.02 0.02 0.01 10 1 -0.21 0.12 0.34 0.03 -0.20 -0.20 0.20 0.02 -0.21 11 1 -0.23 0.13 -0.13 0.05 0.18 0.12 0.21 -0.27 0.05 12 1 0.20 -0.07 0.17 -0.05 0.19 -0.31 -0.18 -0.08 0.06 13 6 -0.03 -0.02 0.01 -0.01 0.01 -0.03 -0.03 -0.01 0.00 14 1 -0.14 0.22 -0.09 -0.02 -0.16 0.33 -0.13 0.15 0.03 15 1 0.20 -0.19 0.09 0.21 0.13 0.16 0.24 -0.13 0.12 16 1 0.34 0.20 -0.14 -0.08 -0.16 -0.11 0.28 0.13 -0.16 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 -- 1479.8420 1481.3423 1481.3499 Red. masses -- 1.0412 1.0410 1.0410 Frc consts -- 1.3434 1.3458 1.3459 IR Inten -- 25.7306 25.5781 25.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.02 2 1 -0.18 -0.01 0.13 0.14 0.19 0.07 0.08 0.29 0.21 3 1 0.35 0.07 0.11 -0.05 -0.09 0.09 0.14 -0.12 0.23 4 1 0.21 -0.30 -0.10 -0.10 0.20 -0.10 -0.03 0.11 -0.19 5 6 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.02 0.00 6 1 -0.01 0.00 -0.01 -0.27 -0.04 -0.12 0.26 0.22 -0.22 7 1 -0.02 0.01 -0.01 0.25 0.09 0.17 0.01 0.36 0.15 8 1 0.00 0.02 -0.01 -0.21 0.13 0.36 0.07 -0.21 0.10 9 6 -0.01 0.02 -0.01 0.02 -0.01 -0.03 0.01 -0.01 0.01 10 1 0.13 0.18 0.01 -0.21 0.14 0.35 -0.05 -0.09 -0.02 11 1 0.11 -0.35 -0.07 -0.25 0.09 -0.15 -0.04 0.11 0.02 12 1 -0.10 -0.21 0.30 0.21 -0.08 0.20 0.00 0.07 -0.11 13 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.01 14 1 -0.06 -0.11 0.35 0.06 -0.16 0.15 -0.14 0.19 -0.02 15 1 0.29 0.10 0.21 0.01 0.11 0.03 0.23 -0.18 0.10 16 1 0.01 -0.13 -0.18 -0.15 -0.15 -0.01 0.31 0.16 -0.17 17 15 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.4797 3063.6619 3063.6928 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7123 5.7130 5.7131 IR Inten -- 4.8698 4.8638 4.8659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.01 0.00 0.01 2 1 -0.09 0.09 -0.09 0.25 -0.25 0.25 -0.11 0.11 -0.11 3 1 0.05 -0.14 -0.09 -0.12 0.35 0.22 0.05 -0.16 -0.10 4 1 0.13 0.08 0.05 -0.35 -0.22 -0.12 0.15 0.09 0.05 5 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 0.41 0.27 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.26 0.14 -0.41 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 -0.41 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 10 1 -0.08 0.08 -0.08 -0.03 0.03 -0.03 0.27 -0.28 0.27 11 1 -0.08 -0.04 0.12 -0.02 -0.01 0.04 0.24 0.13 -0.39 12 1 0.04 -0.12 -0.08 0.02 -0.04 -0.03 -0.13 0.38 0.24 13 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.01 14 1 0.14 0.09 0.05 0.31 0.19 0.11 0.22 0.14 0.07 15 1 -0.09 -0.05 0.13 -0.19 -0.11 0.30 -0.14 -0.08 0.22 16 1 -0.09 0.09 -0.09 -0.22 0.22 -0.22 -0.16 0.16 -0.16 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 -- 3065.6338 3156.9383 3156.9779 Red. masses -- 1.0333 1.1054 1.1055 Frc consts -- 5.7215 6.4910 6.4913 IR Inten -- 0.0038 0.0177 0.0177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.04 0.03 -0.01 0.01 -0.04 -0.01 2 1 0.17 -0.17 0.17 0.25 -0.25 0.25 -0.14 0.14 -0.15 3 1 -0.08 0.24 0.15 0.07 -0.22 -0.15 -0.11 0.32 0.21 4 1 -0.23 -0.15 -0.08 0.13 0.09 0.05 0.13 0.07 0.04 5 6 0.01 -0.01 0.01 -0.03 -0.02 0.02 0.00 0.03 0.03 6 1 -0.08 0.22 0.14 0.00 -0.02 -0.01 0.11 -0.30 -0.19 7 1 0.14 0.08 -0.22 0.16 0.09 -0.26 0.08 0.05 -0.12 8 1 -0.22 -0.14 -0.08 0.23 0.15 0.09 -0.18 -0.11 -0.06 9 6 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.04 -0.05 10 1 0.17 -0.17 0.17 0.00 0.00 0.00 0.29 -0.28 0.28 11 1 0.15 0.08 -0.24 -0.11 -0.06 0.17 -0.23 -0.12 0.35 12 1 -0.08 0.24 0.15 -0.06 0.17 0.11 0.01 -0.04 -0.04 13 6 -0.01 0.02 0.01 0.05 0.00 0.03 0.00 -0.02 0.03 14 1 -0.24 -0.15 -0.08 -0.39 -0.25 -0.13 -0.03 -0.02 0.00 15 1 0.15 0.08 -0.24 -0.01 -0.01 0.04 0.11 0.06 -0.17 16 1 0.17 -0.17 0.17 -0.25 0.26 -0.25 -0.14 0.14 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.4584 3157.4897 3157.9440 Red. masses -- 1.1042 1.1042 1.1038 Frc consts -- 6.4857 6.4859 6.4858 IR Inten -- 0.0428 0.0434 0.1294 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.02 0.01 0.01 -0.01 -0.05 -0.02 2 1 -0.22 0.23 -0.23 -0.06 0.07 -0.06 -0.06 0.05 -0.06 3 1 -0.01 0.05 0.04 0.02 -0.06 -0.04 -0.13 0.36 0.23 4 1 -0.27 -0.18 -0.09 -0.15 -0.09 -0.05 0.29 0.18 0.10 5 6 -0.05 -0.03 0.02 0.01 -0.04 -0.05 0.00 0.00 0.00 6 1 -0.02 0.02 0.02 -0.16 0.46 0.29 0.00 0.00 0.00 7 1 0.25 0.14 -0.40 -0.16 -0.10 0.25 0.00 0.00 -0.01 8 1 0.42 0.26 0.15 0.22 0.13 0.07 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 -0.03 0.04 0.00 -0.02 0.01 0.05 10 1 0.07 -0.07 0.07 0.23 -0.23 0.23 -0.06 0.05 -0.04 11 1 -0.06 -0.03 0.09 -0.01 0.00 0.01 0.23 0.13 -0.36 12 1 0.00 0.00 0.00 0.10 -0.31 -0.20 0.10 -0.29 -0.18 13 6 0.00 0.02 -0.03 0.01 -0.01 0.03 0.05 0.02 -0.01 14 1 -0.04 -0.02 -0.02 -0.08 -0.06 -0.02 -0.35 -0.23 -0.13 15 1 -0.17 -0.09 0.26 0.11 0.05 -0.16 -0.18 -0.10 0.30 16 1 0.16 -0.16 0.15 -0.18 0.18 -0.17 -0.04 0.05 -0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.3159 3159.5881 3159.5953 Red. masses -- 1.1045 1.1046 1.1046 Frc consts -- 6.4956 6.4972 6.4973 IR Inten -- 3.5753 3.6647 3.6652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 -0.02 -0.05 -0.03 0.02 0.00 0.01 2 1 0.26 -0.27 0.27 0.00 -0.02 0.00 -0.07 0.08 -0.07 3 1 0.03 -0.12 -0.08 -0.13 0.36 0.23 0.01 -0.03 -0.02 4 1 0.25 0.17 0.08 0.37 0.23 0.12 -0.15 -0.09 -0.05 5 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.04 0.01 -0.03 6 1 0.00 0.00 0.00 -0.12 0.35 0.22 -0.03 0.10 0.06 7 1 0.00 0.00 0.00 -0.06 -0.04 0.09 -0.22 -0.12 0.35 8 1 0.02 0.01 0.01 0.26 0.16 0.09 -0.25 -0.16 -0.09 9 6 -0.02 0.05 -0.02 0.03 -0.03 -0.03 0.02 -0.01 -0.04 10 1 0.27 -0.26 0.27 -0.08 0.08 -0.09 0.04 -0.04 0.03 11 1 -0.08 -0.04 0.12 -0.12 -0.07 0.20 -0.19 -0.11 0.29 12 1 0.08 -0.25 -0.16 -0.11 0.33 0.21 -0.08 0.24 0.15 13 6 -0.02 0.02 -0.04 -0.02 0.00 0.00 0.04 0.03 -0.03 14 1 0.13 0.09 0.04 0.15 0.10 0.05 -0.32 -0.20 -0.12 15 1 -0.15 -0.08 0.23 0.03 0.02 -0.06 -0.26 -0.14 0.41 16 1 0.27 -0.27 0.26 0.06 -0.06 0.06 0.07 -0.05 0.05 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 -- 545.56827 545.57229 545.58376 X 0.99981 -0.01782 0.00809 Y 0.01803 0.99950 -0.02598 Z -0.00762 0.02612 0.99963 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 0.15875 Rotational constants (GHZ): 3.30800 3.30798 3.30791 Zero-point vibrational energy 401004.3 (Joules/Mol) 95.84233 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.55 274.85 275.36 294.31 317.86 (Kelvin) 318.06 384.17 385.66 385.73 882.80 1082.91 1087.81 1087.82 1180.65 1180.73 1190.39 1399.03 1399.12 1456.77 1457.62 1457.65 1956.68 1958.67 1958.81 1996.47 2091.73 2091.75 2092.37 2102.88 2102.93 2129.16 2131.32 2131.33 4407.66 4407.92 4407.97 4410.76 4542.12 4542.18 4542.87 4542.92 4543.57 4545.55 4545.94 4545.95 Zero-point correction= 0.152734 (Hartree/Particle) Thermal correction to Energy= 0.161252 Thermal correction to Enthalpy= 0.162196 Thermal correction to Gibbs Free Energy= 0.121222 Sum of electronic and zero-point Energies= -500.674294 Sum of electronic and thermal Energies= -500.665777 Sum of electronic and thermal Enthalpies= -500.664833 Sum of electronic and thermal Free Energies= -500.705806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.187 30.290 86.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.410 24.328 20.210 Vibration 1 0.622 1.891 2.547 Vibration 2 0.634 1.852 2.218 Vibration 3 0.634 1.852 2.214 Vibration 4 0.640 1.833 2.092 Vibration 5 0.648 1.809 1.952 Vibration 6 0.648 1.809 1.950 Vibration 7 0.672 1.734 1.615 Vibration 8 0.673 1.732 1.609 Vibration 9 0.673 1.732 1.608 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.174481D-55 -55.758252 -128.388119 Total V=0 0.312307D+15 14.494581 33.375007 Vib (Bot) 0.354094D-68 -68.450881 -157.613978 Vib (Bot) 1 0.126157D+01 0.100910 0.232354 Vib (Bot) 2 0.104729D+01 0.020068 0.046208 Vib (Bot) 3 0.104520D+01 0.019199 0.044208 Vib (Bot) 4 0.973070D+00 -0.011856 -0.027299 Vib (Bot) 5 0.895011D+00 -0.048172 -0.110919 Vib (Bot) 6 0.894396D+00 -0.048470 -0.111606 Vib (Bot) 7 0.724891D+00 -0.139728 -0.321735 Vib (Bot) 8 0.721703D+00 -0.141641 -0.326141 Vib (Bot) 9 0.721560D+00 -0.141728 -0.326340 Vib (Bot) 10 0.239954D+00 -0.619872 -1.427309 Vib (V=0) 0.633800D+02 1.801952 4.149148 Vib (V=0) 1 0.185704D+01 0.268820 0.618982 Vib (V=0) 2 0.166053D+01 0.220246 0.507135 Vib (V=0) 3 0.165864D+01 0.219752 0.505997 Vib (V=0) 4 0.159401D+01 0.202492 0.466255 Vib (V=0) 5 0.152520D+01 0.183328 0.422129 Vib (V=0) 6 0.152467D+01 0.183175 0.421777 Vib (V=0) 7 0.138061D+01 0.140070 0.322522 Vib (V=0) 8 0.137798D+01 0.139244 0.320622 Vib (V=0) 9 0.137787D+01 0.139207 0.320536 Vib (V=0) 10 0.105460D+01 0.023087 0.053159 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144254D+06 5.159128 11.879331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018662 -0.000008853 -0.000029306 2 1 0.000016285 0.000021751 -0.000000770 3 1 -0.000090817 0.000020187 0.000062042 4 1 -0.000061497 -0.000005991 0.000042242 5 6 -0.000111822 -0.000115220 -0.000109290 6 1 0.000002951 -0.000002033 0.000020509 7 1 0.000021976 0.000005828 -0.000005218 8 1 -0.000006419 0.000022023 0.000001616 9 6 -0.000031114 0.000020800 -0.000007519 10 1 -0.000000778 0.000012808 0.000014645 11 1 0.000060290 -0.000091997 0.000019953 12 1 0.000043784 -0.000060047 -0.000001943 13 6 -0.000003706 -0.000029448 0.000019149 14 1 0.000020432 0.000059430 -0.000087792 15 1 -0.000003793 0.000042019 -0.000056758 16 1 0.000014126 0.000004798 0.000018572 17 15 0.000111440 0.000103945 0.000099868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115220 RMS 0.000050661 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 --- 0.00098 0.00145 0.00146 0.00166 0.00415 Eigenvalues --- 0.00415 0.00703 0.00708 0.00708 0.03864 Eigenvalues --- 0.03865 0.03904 0.03911 0.05210 0.05248 Eigenvalues --- 0.05249 0.06192 0.06192 0.09889 0.09889 Eigenvalues --- 0.09889 0.10163 0.10178 0.10178 0.11143 Eigenvalues --- 0.11144 0.15965 0.16000 0.16001 0.20317 Eigenvalues --- 0.35688 0.35774 0.35775 0.56645 0.64904 Eigenvalues --- 0.64947 0.64953 0.72718 0.72718 0.72757 Eigenvalues --- 0.83487 0.83544 0.83545 0.86515 0.86516 Angle between quadratic step and forces= 63.84 degrees. Linear search not attempted -- first point. TrRot= -0.000039 -0.000060 -0.000050 0.000004 -0.000003 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.75461 0.00002 0.00000 -0.00015 -0.00017 1.75444 Y1 -0.95537 -0.00001 0.00000 0.00006 0.00002 -0.95535 Z1 -2.79182 -0.00003 0.00000 0.00032 0.00028 -2.79154 X2 0.57496 0.00002 0.00000 -0.00022 -0.00023 0.57473 Y2 -2.15844 0.00002 0.00000 0.00174 0.00168 -2.15676 Z2 -3.98758 0.00000 0.00000 -0.00116 -0.00121 -3.98880 X3 2.32534 -0.00009 0.00000 0.00017 0.00014 2.32547 Y3 0.71222 0.00002 0.00000 0.00119 0.00115 0.71336 Z3 -3.86988 0.00006 0.00000 0.00248 0.00244 -3.86744 X4 3.44349 -0.00006 0.00000 -0.00133 -0.00134 3.44215 Y4 -2.00792 -0.00001 0.00000 -0.00130 -0.00133 -2.00925 Z4 -2.23625 0.00004 0.00000 0.00090 0.00086 -2.23539 X5 1.98250 -0.00011 0.00000 -0.00064 -0.00070 1.98180 Y5 1.99238 -0.00012 0.00000 -0.00046 -0.00051 1.99187 Z5 1.97124 -0.00011 0.00000 -0.00065 -0.00070 1.97055 X6 2.55756 0.00000 0.00000 0.00056 0.00049 2.55805 Y6 3.67485 0.00000 0.00000 -0.00094 -0.00098 3.67387 Z6 0.91892 0.00002 0.00000 -0.00073 -0.00077 0.91814 X7 0.93958 0.00002 0.00000 -0.00070 -0.00077 0.93881 Y7 2.57653 0.00001 0.00000 0.00086 0.00081 2.57733 Z7 3.65644 -0.00001 0.00000 -0.00117 -0.00121 3.65523 X8 3.67062 -0.00001 0.00000 -0.00107 -0.00113 3.66949 Y8 0.95205 0.00002 0.00000 -0.00037 -0.00041 0.95165 Z8 2.55159 0.00000 0.00000 0.00067 0.00064 2.55222 X9 -2.79666 -0.00003 0.00000 0.00030 0.00025 -2.79641 Y9 1.75024 0.00002 0.00000 -0.00046 -0.00054 1.74970 Z9 -0.94935 -0.00001 0.00000 -0.00010 -0.00016 -0.94951 X10 -4.00039 0.00000 0.00000 0.00034 0.00030 -4.00009 Y10 0.56370 0.00001 0.00000 0.00019 0.00010 0.56380 Z10 -2.13760 0.00001 0.00000 -0.00069 -0.00075 -2.13835 X11 -3.86422 0.00006 0.00000 0.00087 0.00081 -3.86341 Y11 2.33207 -0.00009 0.00000 -0.00237 -0.00246 2.32961 Z11 0.72116 0.00002 0.00000 0.00076 0.00070 0.72186 X12 -2.24663 0.00004 0.00000 0.00100 0.00095 -2.24569 Y12 3.43211 -0.00006 0.00000 -0.00027 -0.00035 3.43177 Z12 -2.01592 0.00000 0.00000 0.00077 0.00072 -2.01521 X13 -0.94043 0.00000 0.00000 0.00011 0.00009 -0.94035 Y13 -2.78726 -0.00003 0.00000 0.00044 0.00038 -2.78688 Z13 1.76989 0.00002 0.00000 0.00004 -0.00001 1.76987 X14 0.73307 0.00002 0.00000 0.00097 0.00095 0.73402 Y14 -3.85199 0.00006 0.00000 0.00098 0.00093 -3.85107 Z14 2.34826 -0.00009 0.00000 -0.00192 -0.00197 2.34630 X15 -1.99787 0.00000 0.00000 0.00127 0.00123 -1.99663 Y15 -2.22826 0.00004 0.00000 0.00145 0.00138 -2.22688 Z15 3.45456 -0.00006 0.00000 0.00031 0.00026 3.45482 X16 -2.13521 0.00001 0.00000 -0.00078 -0.00079 -2.13600 Y16 -3.99702 0.00000 0.00000 0.00042 0.00034 -3.99667 Z16 0.59607 0.00002 0.00000 0.00111 0.00105 0.59713 X17 -0.00003 0.00011 0.00000 -0.00004 -0.00007 -0.00010 Y17 0.00001 0.00010 0.00000 -0.00014 -0.00020 -0.00019 Z17 0.00003 0.00010 0.00000 -0.00010 -0.00015 -0.00012 Item Value Threshold Converged? 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0009987|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 17:35:42 2018.