Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36974/Gau-7666.inp -scrdir=/home/scan-user-1/run/36974/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 7667. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 4-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5098280.cx1/rwf ------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------ 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=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 3 B7 2 A6 1 D5 0 H 5 B8 4 A7 3 D6 0 B 4 B9 3 A8 2 D7 0 H 10 B10 4 A9 3 D8 0 H 10 B11 4 A10 3 D9 0 B 2 B12 1 A11 6 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 D12 0 B 6 B15 1 A14 2 D13 0 H 16 B16 6 A15 1 D14 0 H 16 B17 6 A16 1 D15 0 Variables: B1 1.41078 B2 1.4108 B3 1.41078 B4 1.41078 B5 1.41077 B6 1.08838 B7 1.08839 B8 1.08838 B9 1.53987 B10 1.1967 B11 1.1967 B12 1.53988 B13 1.19667 B14 1.1967 B15 1.53986 B16 1.1967 B17 1.19667 A1 116.797 A2 123.20869 A3 116.78876 A4 123.19981 A5 118.39875 A6 118.38844 A7 118.40415 A8 121.61524 A9 120.31665 A10 120.33313 A11 121.6004 A12 120.32299 A13 120.32293 A14 121.61088 A15 120.32276 A16 120.33253 D1 -0.00298 D2 0.0028 D3 0. D4 180. D5 -179.99714 D6 179.99724 D7 -180. D8 180. D9 0.00403 D10 180. D11 0.00282 D12 179.98963 D13 -180. D14 -179.99418 D15 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4108 calculate D2E/DX2 analytically ! ! B2 1.4108 calculate D2E/DX2 analytically ! ! B3 1.4108 calculate D2E/DX2 analytically ! ! B4 1.4108 calculate D2E/DX2 analytically ! ! B5 1.4108 calculate D2E/DX2 analytically ! ! B6 1.0884 calculate D2E/DX2 analytically ! ! B7 1.0884 calculate D2E/DX2 analytically ! ! B8 1.0884 calculate D2E/DX2 analytically ! ! B9 1.5399 calculate D2E/DX2 analytically ! ! B10 1.1967 calculate D2E/DX2 analytically ! ! B11 1.1967 calculate D2E/DX2 analytically ! ! B12 1.5399 calculate D2E/DX2 analytically ! ! B13 1.1967 calculate D2E/DX2 analytically ! ! B14 1.1967 calculate D2E/DX2 analytically ! ! B15 1.5399 calculate D2E/DX2 analytically ! ! B16 1.1967 calculate D2E/DX2 analytically ! ! B17 1.1967 calculate D2E/DX2 analytically ! ! A1 116.797 calculate D2E/DX2 analytically ! ! A2 123.2087 calculate D2E/DX2 analytically ! ! A3 116.7888 calculate D2E/DX2 analytically ! ! A4 123.1998 calculate D2E/DX2 analytically ! ! A5 118.3988 calculate D2E/DX2 analytically ! ! A6 118.3884 calculate D2E/DX2 analytically ! ! A7 118.4041 calculate D2E/DX2 analytically ! ! A8 121.6152 calculate D2E/DX2 analytically ! ! A9 120.3167 calculate D2E/DX2 analytically ! ! A10 120.3331 calculate D2E/DX2 analytically ! ! A11 121.6004 calculate D2E/DX2 analytically ! ! A12 120.323 calculate D2E/DX2 analytically ! ! A13 120.3229 calculate D2E/DX2 analytically ! ! A14 121.6109 calculate D2E/DX2 analytically ! ! A15 120.3228 calculate D2E/DX2 analytically ! ! A16 120.3325 calculate D2E/DX2 analytically ! ! D1 -0.003 calculate D2E/DX2 analytically ! ! D2 0.0028 calculate D2E/DX2 analytically ! ! D3 0.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 -179.9971 calculate D2E/DX2 analytically ! ! D6 179.9972 calculate D2E/DX2 analytically ! ! D7 -180.0 calculate D2E/DX2 analytically ! ! D8 180.0 calculate D2E/DX2 analytically ! ! D9 0.004 calculate D2E/DX2 analytically ! ! D10 180.0 calculate D2E/DX2 analytically ! ! D11 0.0028 calculate D2E/DX2 analytically ! ! D12 179.9896 calculate D2E/DX2 analytically ! ! D13 -180.0 calculate D2E/DX2 analytically ! ! D14 -179.9942 calculate D2E/DX2 analytically ! ! D15 0.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.410778 3 6 0 1.259294 0.000000 2.046811 4 6 0 2.481137 -0.000061 1.341542 5 6 0 2.402249 -0.000063 -0.067029 6 6 0 1.180481 0.000000 -0.772480 7 1 0 -0.957380 0.000048 -0.517685 8 1 0 1.289521 -0.000048 3.134784 9 1 0 3.329152 -0.000064 -0.637479 10 5 0 3.835806 -0.000059 2.073717 11 1 0 4.858414 -0.000112 1.452135 12 1 0 3.876373 -0.000077 3.269727 13 5 0 -1.311552 0.000000 2.217663 14 1 0 -2.367396 -0.000051 1.654449 15 1 0 -1.284872 -0.000187 3.414067 16 5 0 1.137783 0.000000 -2.311748 17 1 0 2.153617 -0.000105 -2.944337 18 1 0 0.088566 0.000000 -2.887216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410778 0.000000 3 C 2.403176 1.410801 0.000000 4 C 2.820598 2.482103 1.410781 0.000000 5 C 2.403184 2.820410 2.403053 1.410778 0.000000 6 C 1.410766 2.481965 2.820392 2.482094 1.410807 7 H 1.088381 2.153032 3.389732 3.908979 3.389719 8 H 3.389651 2.152919 1.088393 2.153059 3.389656 9 H 3.389636 3.908786 3.389650 2.153057 1.088376 10 B 4.360471 3.892672 2.576652 1.539873 2.576408 11 H 5.070787 4.858590 3.647918 2.379849 2.888011 12 H 5.071231 4.299065 2.888707 2.380039 3.647873 13 B 2.576470 1.539880 2.576517 3.892567 4.360290 14 H 2.888211 2.379903 3.647853 4.858619 5.070798 15 H 3.647842 2.379929 2.888282 4.298626 5.070788 16 B 2.576573 3.892526 4.360253 3.892445 2.576362 17 H 3.647902 4.858508 5.070638 4.298375 2.888031 18 H 2.888574 4.298907 5.071018 4.858681 3.647819 6 7 8 9 10 6 C 0.000000 7 H 2.152991 0.000000 8 H 3.908784 4.288250 0.000000 9 H 2.152907 4.288206 4.288363 0.000000 10 B 3.892504 5.448853 2.758519 2.758130 0.000000 11 H 4.298384 6.140330 3.945669 2.589427 1.196700 12 H 4.858731 6.140819 2.590369 3.945340 1.196698 13 B 3.892452 2.758181 2.758023 5.448667 5.149370 14 H 4.298536 2.589654 3.945179 6.140325 6.217355 15 H 4.858512 3.945367 2.589498 6.140378 5.293192 16 B 1.539861 2.758328 5.448645 2.757766 5.148945 17 H 2.379908 3.945497 6.140226 2.589107 5.292507 18 H 2.379997 2.590112 6.140584 3.944960 6.217126 11 12 13 14 15 11 H 0.000000 12 H 2.065924 0.000000 13 B 6.217276 5.293525 0.000000 14 H 7.228642 6.449324 1.196669 0.000000 15 H 6.448965 5.163264 1.196701 2.065941 0.000000 16 B 5.292439 6.217133 5.149253 5.293108 6.217252 17 H 5.161869 6.448448 6.217205 6.448906 7.228590 18 H 6.448365 7.228791 5.293403 5.163184 6.449225 16 17 18 16 B 0.000000 17 H 1.196699 0.000000 18 H 1.196670 2.065841 0.000000 Stoichiometry C6H9B3 Framework group C1[X(C6H9B3)] Deg. of freedom 48 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 0.927543 1.031973 -0.000007 2 6 0 1.402018 -0.296624 -0.000016 3 6 0 0.429992 -1.319133 -0.000037 4 6 0 -0.957872 -1.065879 0.000013 5 6 0 -1.357311 0.287170 0.000025 6 6 0 -0.443973 1.362433 -0.000018 7 1 0 1.655045 1.841488 -0.000040 8 1 0 0.767434 -2.353894 0.000004 9 1 0 -2.422074 0.512653 0.000017 10 5 0 -1.987382 -2.211007 -0.000011 11 1 0 -3.159472 -1.969559 0.000032 12 1 0 -1.623343 -3.350990 -0.000001 13 5 0 2.908541 -0.615402 -0.000004 14 1 0 3.713458 0.270106 0.000064 15 1 0 3.285791 -1.751086 0.000175 16 5 0 -0.921451 2.826396 -0.000008 17 1 0 -2.090863 3.080488 0.000088 18 1 0 -0.126896 3.721214 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8806367 1.8803914 0.9402570 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4160273474 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=71468782. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.575430962 A.U. after 13 cycles Convg = 0.7124D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 153 NOA= 30 NOB= 30 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 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=70227133. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.47D-15 1.75D-09 XBig12= 1.76D+02 6.58D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.47D-15 1.75D-09 XBig12= 3.24D+01 1.61D+00. 54 vectors produced by pass 2 Test12= 6.47D-15 1.75D-09 XBig12= 2.42D-01 7.92D-02. 54 vectors produced by pass 3 Test12= 6.47D-15 1.75D-09 XBig12= 5.80D-04 4.85D-03. 54 vectors produced by pass 4 Test12= 6.47D-15 1.75D-09 XBig12= 6.43D-07 1.27D-04. 36 vectors produced by pass 5 Test12= 6.47D-15 1.75D-09 XBig12= 2.59D-10 2.30D-06. 6 vectors produced by pass 6 Test12= 6.47D-15 1.75D-09 XBig12= 1.60D-13 5.82D-08. 2 vectors produced by pass 7 Test12= 6.47D-15 1.75D-09 XBig12= 1.62D-16 1.81D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 104.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22471 -10.22471 -10.22470 -10.19007 -10.19006 Alpha occ. eigenvalues -- -10.19005 -6.75464 -6.75463 -6.75462 -0.86714 Alpha occ. eigenvalues -- -0.76234 -0.76232 -0.62186 -0.62184 -0.55228 Alpha occ. eigenvalues -- -0.49349 -0.48721 -0.48719 -0.47182 -0.39615 Alpha occ. eigenvalues -- -0.39613 -0.38794 -0.38724 -0.34690 -0.34689 Alpha occ. eigenvalues -- -0.33010 -0.31782 -0.31781 -0.28438 -0.28437 Alpha virt. eigenvalues -- -0.08600 -0.08599 -0.05989 0.04342 0.04343 Alpha virt. eigenvalues -- 0.09929 0.14533 0.14534 0.15485 0.17500 Alpha virt. eigenvalues -- 0.17502 0.17875 0.17876 0.18285 0.21788 Alpha virt. eigenvalues -- 0.21987 0.21988 0.24701 0.33682 0.33683 Alpha virt. eigenvalues -- 0.33831 0.37831 0.37834 0.41976 0.43277 Alpha virt. eigenvalues -- 0.44483 0.44483 0.44786 0.45121 0.45122 Alpha virt. eigenvalues -- 0.47877 0.47879 0.53625 0.53629 0.54489 Alpha virt. eigenvalues -- 0.54831 0.59635 0.60475 0.60829 0.60830 Alpha virt. eigenvalues -- 0.71306 0.71308 0.79372 0.79481 0.79482 Alpha virt. eigenvalues -- 0.81756 0.81756 0.81939 0.84059 0.86184 Alpha virt. eigenvalues -- 0.86187 0.91392 0.92058 0.92058 0.94483 Alpha virt. eigenvalues -- 0.94486 0.98285 0.98876 1.00750 1.00753 Alpha virt. eigenvalues -- 1.14720 1.17440 1.17442 1.17891 1.18522 Alpha virt. eigenvalues -- 1.19370 1.19372 1.23184 1.25876 1.25877 Alpha virt. eigenvalues -- 1.28729 1.28733 1.30648 1.44694 1.44698 Alpha virt. eigenvalues -- 1.49099 1.49102 1.56177 1.65056 1.66998 Alpha virt. eigenvalues -- 1.67005 1.70529 1.70799 1.70802 1.76678 Alpha virt. eigenvalues -- 1.76680 1.80025 1.81698 1.85383 1.85389 Alpha virt. eigenvalues -- 1.87902 1.96598 2.07950 2.07956 2.10622 Alpha virt. eigenvalues -- 2.15531 2.15535 2.18650 2.18657 2.18788 Alpha virt. eigenvalues -- 2.18791 2.29807 2.29810 2.36820 2.61192 Alpha virt. eigenvalues -- 2.64202 2.64212 2.71873 2.71875 2.83633 Alpha virt. eigenvalues -- 2.83637 2.90416 3.06996 3.34206 3.48233 Alpha virt. eigenvalues -- 3.48235 3.51238 4.11179 4.13939 4.13941 Alpha virt. eigenvalues -- 4.39099 4.39100 4.70070 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.22471 -10.22471 -10.22470 -10.19007 -10.19006 1 1 C 1S 0.29553 0.85637 -0.40612 0.00346 -0.00388 2 2S 0.01490 0.04286 -0.02025 0.00028 -0.00049 3 2PX -0.00003 -0.00010 0.00011 0.00001 -0.00018 4 2PY 0.00000 -0.00015 0.00006 -0.00010 0.00034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01123 -0.01705 0.00437 -0.00194 0.00512 7 3PX 0.00308 0.00296 0.00003 -0.00025 -0.00054 8 3PY 0.00343 0.00329 0.00003 0.00013 -0.00247 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00268 -0.00791 0.00381 0.00008 0.00002 11 4YY -0.00266 -0.00795 0.00379 0.00016 -0.00038 12 4ZZ -0.00279 -0.00816 0.00389 -0.00001 -0.00007 13 4XY -0.00002 -0.00009 0.00006 -0.00005 0.00008 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00841 0.00339 -0.00360 -0.36168 0.87721 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0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00189 151 2S 0.00000 0.00000 0.00000 0.00000 -0.00404 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00189 153 2S 0.00000 0.00000 0.00000 0.00000 -0.00404 136 137 138 139 140 136 2S 0.22061 137 2PX 0.00000 0.34377 138 2PY 0.00000 0.00000 0.34063 139 2PZ 0.00000 0.00000 0.00000 0.03354 140 3S 0.16327 0.00000 0.00000 0.00000 0.18637 141 3PX 0.00000 0.07103 0.00000 0.00000 0.00000 142 3PY 0.00000 0.00000 0.06787 0.00000 0.00000 143 3PZ 0.00000 0.00000 0.00000 0.01473 0.00000 144 4XX 0.00827 0.00000 0.00000 0.00000 0.00602 145 4YY 0.00632 0.00000 0.00000 0.00000 0.00601 146 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00401 147 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.02803 0.08866 0.00417 0.00000 0.02640 151 2S 0.03422 0.08410 0.00455 0.00000 0.03014 152 18 H 1S 0.02803 0.04096 0.05187 0.00000 0.02639 153 2S 0.03423 0.03776 0.05089 0.00000 0.03014 141 142 143 144 145 141 3PX 0.04096 142 3PY 0.00000 0.03708 143 3PZ 0.00000 0.00000 0.01680 144 4XX 0.00000 0.00000 0.00000 0.00247 145 4YY 0.00000 0.00000 0.00000 -0.00019 0.00183 146 4ZZ 0.00000 0.00000 0.00000 -0.00009 -0.00007 147 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.03323 0.00165 0.00000 0.00891 -0.00082 151 2S 0.04512 0.00274 0.00000 0.00887 -0.00363 152 18 H 1S 0.01519 0.01970 0.00000 0.00156 0.00195 153 2S 0.01971 0.02815 0.00000 0.00147 0.00216 146 147 148 149 150 146 4ZZ 0.00050 147 4XY 0.00000 0.00181 148 4XZ 0.00000 0.00000 0.00005 149 4YZ 0.00000 0.00000 0.00000 0.00041 150 17 H 1S -0.00035 0.00070 0.00000 0.00000 0.20850 151 2S -0.00089 0.00028 0.00000 0.00000 0.13301 152 18 H 1S -0.00035 0.00529 0.00000 0.00000 -0.00014 153 2S -0.00089 0.00189 0.00000 0.00000 -0.00407 151 152 153 151 2S 0.20590 152 18 H 1S -0.00407 0.20850 153 2S -0.01798 0.13301 0.20589 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.72519 3 2PX 0.77479 4 2PY 0.77322 5 2PZ 0.47415 6 3S 0.59370 7 3PX 0.25989 8 3PY 0.26378 9 3PZ 0.37873 10 4XX 0.00477 11 4YY 0.00612 12 4ZZ -0.02472 13 4XY 0.01722 14 4XZ 0.00429 15 4YZ 0.00378 16 2 C 1S 1.99206 17 2S 0.70525 18 2PX 0.79916 19 2PY 0.74225 20 2PZ 0.55257 21 3S 0.53359 22 3PX 0.05661 23 3PY 0.03957 24 3PZ 0.41686 25 4XX -0.00122 26 4YY 0.00015 27 4ZZ -0.02033 28 4XY 0.01341 29 4XZ 0.00134 30 4YZ 0.00402 31 3 C 1S 1.99207 32 2S 0.72519 33 2PX 0.77996 34 2PY 0.76803 35 2PZ 0.47415 36 3S 0.59372 37 3PX 0.24720 38 3PY 0.27650 39 3PZ 0.37873 40 4XX 0.00233 41 4YY 0.01255 42 4ZZ -0.02472 43 4XY 0.01323 44 4XZ 0.00596 45 4YZ 0.00210 46 4 C 1S 1.99206 47 2S 0.70524 48 2PX 0.76740 49 2PY 0.77401 50 2PZ 0.55258 51 3S 0.53364 52 3PX 0.04702 53 3PY 0.04911 54 3PZ 0.41687 55 4XX 0.00148 56 4YY 0.00131 57 4ZZ -0.02033 58 4XY 0.00956 59 4XZ 0.00283 60 4YZ 0.00252 61 5 C 1S 1.99207 62 2S 0.72520 63 2PX 0.76726 64 2PY 0.78075 65 2PZ 0.47414 66 3S 0.59370 67 3PX 0.27842 68 3PY 0.24526 69 3PZ 0.37873 70 4XX 0.01380 71 4YY 0.00222 72 4ZZ -0.02471 73 4XY 0.01210 74 4XZ 0.00185 75 4YZ 0.00622 76 6 C 1S 1.99206 77 2S 0.70525 78 2PX 0.74557 79 2PY 0.79585 80 2PZ 0.55258 81 3S 0.53363 82 3PX 0.04051 83 3PY 0.05561 84 3PZ 0.41685 85 4XX 0.00050 86 4YY -0.00071 87 4ZZ -0.02033 88 4XY 0.01256 89 4XZ 0.00386 90 4YZ 0.00149 91 7 H 1S 0.53220 92 2S 0.31226 93 8 H 1S 0.53220 94 2S 0.31227 95 9 H 1S 0.53221 96 2S 0.31226 97 10 B 1S 1.99179 98 2S 0.58012 99 2PX 0.67420 100 2PY 0.67319 101 2PZ 0.07978 102 3S 0.47739 103 3PX 0.20771 104 3PY 0.19890 105 3PZ 0.08016 106 4XX 0.03064 107 4YY 0.02976 108 4ZZ -0.01547 109 4XY 0.01411 110 4XZ 0.00193 111 4YZ 0.00238 112 11 H 1S 0.52353 113 2S 0.49981 114 12 H 1S 0.52352 115 2S 0.49979 116 13 B 1S 1.99179 117 2S 0.58011 118 2PX 0.66918 119 2PY 0.67820 120 2PZ 0.07978 121 3S 0.47740 122 3PX 0.16548 123 3PY 0.24115 124 3PZ 0.08018 125 4XX 0.02570 126 4YY 0.03339 127 4ZZ -0.01548 128 4XY 0.01543 129 4XZ 0.00408 130 4YZ 0.00023 131 14 H 1S 0.52353 132 2S 0.49978 133 15 H 1S 0.52352 134 2S 0.49980 135 16 B 1S 1.99179 136 2S 0.58012 137 2PX 0.67768 138 2PY 0.66973 139 2PZ 0.07978 140 3S 0.47739 141 3PX 0.23670 142 3PY 0.16986 143 3PZ 0.08018 144 4XX 0.03308 145 4YY 0.02630 146 4ZZ -0.01547 147 4XY 0.01514 148 4XZ 0.00046 149 4YZ 0.00386 150 17 H 1S 0.52353 151 2S 0.49981 152 18 H 1S 0.52353 153 2S 0.49981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213135 0.402950 -0.001788 -0.065139 -0.001781 0.402941 2 C 0.402950 4.781871 0.402966 -0.001425 -0.065151 -0.001438 3 C -0.001788 0.402966 5.213133 0.402906 -0.001763 -0.065135 4 C -0.065139 -0.001425 0.402906 4.782002 0.402888 -0.001445 5 C -0.001781 -0.065151 -0.001763 0.402888 5.213116 0.402970 6 C 0.402941 -0.001438 -0.065135 -0.001445 0.402970 4.781889 7 H 0.364122 -0.056814 0.007342 -0.000249 0.007343 -0.056833 8 H 0.007345 -0.056833 0.364124 -0.056823 0.007343 -0.000249 9 H 0.007345 -0.000249 0.007343 -0.056834 0.364125 -0.056822 10 B -0.000094 0.008888 -0.042802 0.468356 -0.042777 0.008888 11 H 0.000008 -0.000138 0.001388 -0.028380 0.000376 0.000149 12 H 0.000008 0.000148 0.000379 -0.028362 0.001389 -0.000138 13 B -0.042792 0.468355 -0.042767 0.008890 -0.000094 0.008890 14 H 0.000374 -0.028372 0.001389 -0.000138 0.000008 0.000149 15 H 0.001390 -0.028368 0.000371 0.000149 0.000008 -0.000138 16 B -0.042801 0.008888 -0.000094 0.008893 -0.042777 0.468333 17 H 0.001388 -0.000138 0.000008 0.000149 0.000375 -0.028383 18 H 0.000379 0.000149 0.000008 -0.000138 0.001387 -0.028364 7 8 9 10 11 12 1 C 0.364122 0.007345 0.007345 -0.000094 0.000008 0.000008 2 C -0.056814 -0.056833 -0.000249 0.008888 -0.000138 0.000148 3 C 0.007342 0.364124 0.007343 -0.042802 0.001388 0.000379 4 C -0.000249 -0.056823 -0.056834 0.468356 -0.028380 -0.028362 5 C 0.007343 0.007343 0.364125 -0.042777 0.000376 0.001389 6 C -0.056833 -0.000249 -0.056822 0.008888 0.000149 -0.000138 7 H 0.589035 -0.000142 -0.000142 0.000017 0.000000 0.000000 8 H -0.000142 0.589043 -0.000142 -0.010232 0.000069 0.005555 9 H -0.000142 -0.000142 0.589027 -0.010229 0.005562 0.000069 10 B 0.000017 -0.010232 -0.010229 3.867119 0.390154 0.390135 11 H 0.000000 0.000069 0.005562 0.390154 0.680398 -0.026251 12 H 0.000000 0.005555 0.000069 0.390135 -0.026251 0.680382 13 B -0.010233 -0.010239 0.000017 -0.000416 0.000002 -0.000004 14 H 0.005560 0.000069 0.000000 0.000002 0.000000 0.000000 15 H 0.000069 0.005563 0.000000 -0.000004 0.000000 -0.000001 16 B -0.010235 0.000017 -0.010242 -0.000417 -0.000004 0.000002 17 H 0.000069 0.000000 0.005567 -0.000004 -0.000001 0.000000 18 H 0.005558 0.000000 0.000069 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C -0.042792 0.000374 0.001390 -0.042801 0.001388 0.000379 2 C 0.468355 -0.028372 -0.028368 0.008888 -0.000138 0.000149 3 C -0.042767 0.001389 0.000371 -0.000094 0.000008 0.000008 4 C 0.008890 -0.000138 0.000149 0.008893 0.000149 -0.000138 5 C -0.000094 0.000008 0.000008 -0.042777 0.000375 0.001387 6 C 0.008890 0.000149 -0.000138 0.468333 -0.028383 -0.028364 7 H -0.010233 0.005560 0.000069 -0.010235 0.000069 0.005558 8 H -0.010239 0.000069 0.005563 0.000017 0.000000 0.000000 9 H 0.000017 0.000000 0.000000 -0.010242 0.005567 0.000069 10 B -0.000416 0.000002 -0.000004 -0.000417 -0.000004 0.000002 11 H 0.000002 0.000000 0.000000 -0.000004 -0.000001 0.000000 12 H -0.000004 0.000000 -0.000001 0.000002 0.000000 0.000000 13 B 3.867157 0.390146 0.390137 -0.000417 0.000002 -0.000004 14 H 0.390146 0.680375 -0.026247 -0.000004 0.000000 -0.000001 15 H 0.390137 -0.026247 0.680395 0.000002 0.000000 0.000000 16 B -0.000417 -0.000004 0.000002 3.867151 0.390147 0.390147 17 H 0.000002 0.000000 0.000000 0.390147 0.680421 -0.026259 18 H -0.000004 -0.000001 0.000000 0.390147 -0.026259 0.680411 Mulliken atomic charges: 1 1 C -0.246990 2 C 0.164713 3 C -0.247006 4 C 0.164702 5 C -0.246984 6 C 0.164738 7 H 0.155534 8 H 0.155532 9 H 0.155537 10 B -0.026586 11 H -0.023333 12 H -0.023312 13 B -0.026633 14 H -0.023311 15 H -0.023326 16 B -0.026590 17 H -0.023340 18 H -0.023344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091457 2 C 0.164713 3 C -0.091474 4 C 0.164702 5 C -0.091447 6 C 0.164738 10 B -0.073231 13 B -0.073270 16 B -0.073273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.241413 2 C -0.613802 3 C 0.241375 4 C -0.613829 5 C 0.241253 6 C -0.613896 7 H 0.029818 8 H 0.029847 9 H 0.029834 10 B 0.738654 11 H -0.197968 12 H -0.198017 13 B 0.738674 14 H -0.197981 15 H -0.198028 16 B 0.738634 17 H -0.197993 18 H -0.197987 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271231 2 C -0.613802 3 C 0.271222 4 C -0.613829 5 C 0.271086 6 C -0.613896 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 B 0.342669 11 H 0.000000 12 H 0.000000 13 B 0.342665 14 H 0.000000 15 H 0.000000 16 B 0.342654 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.9947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0002 Z= -0.0003 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8083 YY= -59.8073 ZZ= -54.0847 XY= 0.0009 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9082 YY= -1.9072 ZZ= 3.8154 XY= 0.0009 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2924 YYY= -8.1647 ZZZ= -0.0003 XYY= 11.3023 XXY= 8.1618 XXZ= -0.0025 XZZ= -0.0001 YZZ= 0.0002 YYZ= -0.0012 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1058.4613 YYYY= -1058.3101 ZZZZ= -56.3309 XXXY= 0.0047 XXXZ= -0.0064 YYYX= 0.0113 YYYZ= -0.0028 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -352.7959 XXZZ= -159.9348 YYZZ= -159.9161 XXYZ= 0.0020 YYXZ= 0.0010 ZZXY= 0.0007 N-N= 3.474160273474D+02 E-N=-1.406698830675D+03 KE= 3.055655374178D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.224714 15.881870 2 O -10.224705 15.881291 3 O -10.224701 15.881059 4 O -10.190070 15.880269 5 O -10.190064 15.880539 6 O -10.190055 15.881286 7 O -6.754642 10.797077 8 O -6.754634 10.796444 9 O -6.754625 10.796417 10 O -0.867144 1.473556 11 O -0.762337 1.593816 12 O -0.762324 1.593776 13 O -0.621858 1.461129 14 O -0.621841 1.461184 15 O -0.552282 1.004727 16 O -0.493488 1.258987 17 O -0.487205 1.116214 18 O -0.487191 1.116203 19 O -0.471817 1.314255 20 O -0.396151 1.231765 21 O -0.396134 1.231852 22 O -0.387941 0.899972 23 O -0.387237 1.103066 24 O -0.346898 0.853974 25 O -0.346888 0.854054 26 O -0.330101 0.876052 27 O -0.317819 1.298022 28 O -0.317810 1.298148 29 O -0.284383 1.032883 30 O -0.284371 1.032881 31 V -0.086000 1.015960 32 V -0.085990 1.016011 33 V -0.059891 0.794026 34 V 0.043422 1.185938 35 V 0.043433 1.185971 36 V 0.099287 0.921086 37 V 0.145326 0.904561 38 V 0.145342 0.904737 39 V 0.154853 1.562912 40 V 0.175004 1.060620 41 V 0.175022 1.061884 42 V 0.178754 1.173951 43 V 0.178757 1.173205 44 V 0.182850 1.108958 45 V 0.217881 0.931880 46 V 0.219871 1.010935 47 V 0.219877 1.010943 48 V 0.247014 0.996151 49 V 0.336821 1.581873 50 V 0.336828 1.581818 51 V 0.338308 1.067487 52 V 0.378314 2.008222 53 V 0.378341 2.008354 54 V 0.419758 2.340355 55 V 0.432769 1.754399 56 V 0.444830 1.600244 57 V 0.444831 1.600236 58 V 0.447861 1.206698 59 V 0.451205 1.318979 60 V 0.451216 1.318794 61 V 0.478772 1.487749 62 V 0.478786 1.487633 63 V 0.536254 2.360473 64 V 0.536286 2.360439 65 V 0.544890 1.859459 66 V 0.548313 2.009104 67 V 0.596354 2.552864 68 V 0.604747 2.533506 69 V 0.608287 2.077116 70 V 0.608303 2.077125 71 V 0.713063 2.258068 72 V 0.713083 2.258081 73 V 0.793717 2.251741 74 V 0.794813 2.143529 75 V 0.794816 2.143555 76 V 0.817556 2.459461 77 V 0.817561 2.459597 78 V 0.819390 2.803130 79 V 0.840587 2.004366 80 V 0.861844 2.282132 81 V 0.861873 2.282222 82 V 0.913919 2.264647 83 V 0.920576 2.271184 84 V 0.920581 2.271150 85 V 0.944830 2.294121 86 V 0.944857 2.294157 87 V 0.982853 2.546693 88 V 0.988756 2.356435 89 V 1.007498 2.266815 90 V 1.007526 2.266941 91 V 1.147195 2.650000 92 V 1.174404 2.410454 93 V 1.174420 2.410464 94 V 1.178907 2.157231 95 V 1.185219 2.200114 96 V 1.193698 2.167336 97 V 1.193716 2.167344 98 V 1.231839 2.354251 99 V 1.258759 2.116813 100 V 1.258766 2.116811 101 V 1.287294 2.636439 102 V 1.287329 2.636530 103 V 1.306479 2.293020 104 V 1.446937 2.615734 105 V 1.446983 2.615788 106 V 1.490991 2.680798 107 V 1.491016 2.680828 108 V 1.561773 2.635744 109 V 1.650555 2.955400 110 V 1.669977 2.951800 111 V 1.670048 2.952144 112 V 1.705287 2.736273 113 V 1.707994 2.896635 114 V 1.708021 2.896879 115 V 1.766784 2.855996 116 V 1.766804 2.856027 117 V 1.800245 3.197077 118 V 1.816978 3.008053 119 V 1.853827 3.071647 120 V 1.853891 3.071707 121 V 1.879017 3.194804 122 V 1.965981 3.217790 123 V 2.079502 3.581879 124 V 2.079563 3.581945 125 V 2.106216 3.525265 126 V 2.155309 3.621543 127 V 2.155350 3.621334 128 V 2.186501 3.405610 129 V 2.186572 3.405705 130 V 2.187875 3.698838 131 V 2.187914 3.699240 132 V 2.298066 3.557380 133 V 2.298104 3.557427 134 V 2.368199 3.613356 135 V 2.611921 3.903739 136 V 2.642024 4.162010 137 V 2.642115 4.162304 138 V 2.718725 4.449703 139 V 2.718753 4.449556 140 V 2.836330 4.634547 141 V 2.836366 4.634647 142 V 2.904164 4.409826 143 V 3.069960 4.932936 144 V 3.342056 5.300046 145 V 3.482332 7.866083 146 V 3.482351 7.866095 147 V 3.512381 7.827230 148 V 4.111789 10.275323 149 V 4.139391 10.194679 150 V 4.139413 10.194683 151 V 4.390990 10.177823 152 V 4.391003 10.177823 153 V 4.700695 10.379261 Total kinetic energy from orbitals= 3.055655374178D+02 Exact polarizability: 136.529 -0.002 136.524 0.000 0.000 39.162 Approx polarizability: 206.398 0.001 206.388 -0.001 0.000 60.243 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 71370 in NPA, 94434 in NBO ( 917502236 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.07200 2 C 1 S Val( 2S) 0.96065 -0.18241 3 C 1 S Ryd( 3S) 0.00054 1.25945 4 C 1 S Ryd( 4S) 0.00007 3.99152 5 C 1 px Val( 2p) 1.11906 -0.05821 6 C 1 px Ryd( 3p) 0.00410 0.92091 7 C 1 py Val( 2p) 1.13506 -0.06147 8 C 1 py Ryd( 3p) 0.00451 0.96081 9 C 1 pz Val( 2p) 0.82739 -0.12118 10 C 1 pz Ryd( 3p) 0.00023 0.60611 11 C 1 dxy Ryd( 3d) 0.00122 2.38969 12 C 1 dxz Ryd( 3d) 0.00042 1.85476 13 C 1 dyz Ryd( 3d) 0.00039 1.83822 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.39552 15 C 1 dz2 Ryd( 3d) 0.00041 2.25915 16 C 2 S Cor( 1S) 1.99904 -10.03386 17 C 2 S Val( 2S) 0.99285 -0.20920 18 C 2 S Ryd( 3S) 0.00150 1.08379 19 C 2 S Ryd( 4S) 0.00003 4.26025 20 C 2 px Val( 2p) 1.31125 -0.12932 21 C 2 px Ryd( 3p) 0.00674 1.24306 22 C 2 py Val( 2p) 1.10009 -0.06924 23 C 2 py Ryd( 3p) 0.00468 1.05793 24 C 2 pz Val( 2p) 1.04013 -0.11757 25 C 2 pz Ryd( 3p) 0.00027 0.69064 26 C 2 dxy Ryd( 3d) 0.00076 2.48867 27 C 2 dxz Ryd( 3d) 0.00018 1.89642 28 C 2 dyz Ryd( 3d) 0.00033 1.91701 29 C 2 dx2y2 Ryd( 3d) 0.00050 2.41439 30 C 2 dz2 Ryd( 3d) 0.00030 2.33093 31 C 3 S Cor( 1S) 1.99909 -10.07202 32 C 3 S Val( 2S) 0.96065 -0.18243 33 C 3 S Ryd( 3S) 0.00054 1.25940 34 C 3 S Ryd( 4S) 0.00007 3.99158 35 C 3 px Val( 2p) 1.06633 -0.04745 36 C 3 px Ryd( 3p) 0.00274 0.78940 37 C 3 py Val( 2p) 1.18778 -0.07222 38 C 3 py Ryd( 3p) 0.00586 1.09234 39 C 3 pz Val( 2p) 0.82739 -0.12118 40 C 3 pz Ryd( 3p) 0.00023 0.60612 41 C 3 dxy Ryd( 3d) 0.00089 2.39350 42 C 3 dxz Ryd( 3d) 0.00053 1.90926 43 C 3 dyz Ryd( 3d) 0.00027 1.78368 44 C 3 dx2y2 Ryd( 3d) 0.00105 2.39168 45 C 3 dz2 Ryd( 3d) 0.00041 2.25909 46 C 4 S Cor( 1S) 1.99904 -10.03386 47 C 4 S Val( 2S) 0.99285 -0.20920 48 C 4 S Ryd( 3S) 0.00150 1.08380 49 C 4 S Ryd( 4S) 0.00003 4.26023 50 C 4 px Val( 2p) 1.19341 -0.09580 51 C 4 px Ryd( 3p) 0.00559 1.13981 52 C 4 py Val( 2p) 1.21794 -0.10277 53 C 4 py Ryd( 3p) 0.00583 1.16115 54 C 4 pz Val( 2p) 1.04014 -0.11757 55 C 4 pz Ryd( 3p) 0.00027 0.69063 56 C 4 dxy Ryd( 3d) 0.00044 2.39747 57 C 4 dxz Ryd( 3d) 0.00026 1.90793 58 C 4 dyz Ryd( 3d) 0.00025 1.90551 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.50562 60 C 4 dz2 Ryd( 3d) 0.00030 2.33098 61 C 5 S Cor( 1S) 1.99909 -10.07201 62 C 5 S Val( 2S) 0.96066 -0.18242 63 C 5 S Ryd( 3S) 0.00054 1.25893 64 C 5 S Ryd( 4S) 0.00007 3.99202 65 C 5 px Val( 2p) 1.19578 -0.07385 66 C 5 px Ryd( 3p) 0.00606 1.11230 67 C 5 py Val( 2p) 1.05833 -0.04582 68 C 5 py Ryd( 3p) 0.00254 0.76952 69 C 5 pz Val( 2p) 0.82738 -0.12118 70 C 5 pz Ryd( 3p) 0.00023 0.60612 71 C 5 dxy Ryd( 3d) 0.00079 2.39462 72 C 5 dxz Ryd( 3d) 0.00026 1.77541 73 C 5 dyz Ryd( 3d) 0.00055 1.91753 74 C 5 dx2y2 Ryd( 3d) 0.00114 2.39064 75 C 5 dz2 Ryd( 3d) 0.00041 2.25906 76 C 6 S Cor( 1S) 1.99904 -10.03385 77 C 6 S Val( 2S) 0.99285 -0.20920 78 C 6 S Ryd( 3S) 0.00150 1.08382 79 C 6 S Ryd( 4S) 0.00003 4.26022 80 C 6 px Val( 2p) 1.11240 -0.07274 81 C 6 px Ryd( 3p) 0.00480 1.06878 82 C 6 py Val( 2p) 1.29895 -0.12582 83 C 6 py Ryd( 3p) 0.00662 1.23227 84 C 6 pz Val( 2p) 1.04013 -0.11756 85 C 6 pz Ryd( 3p) 0.00027 0.69065 86 C 6 dxy Ryd( 3d) 0.00069 2.46848 87 C 6 dxz Ryd( 3d) 0.00032 1.91583 88 C 6 dyz Ryd( 3d) 0.00019 1.89762 89 C 6 dx2y2 Ryd( 3d) 0.00057 2.43463 90 C 6 dz2 Ryd( 3d) 0.00030 2.33094 91 H 7 S Val( 1S) 0.75457 0.08657 92 H 7 S Ryd( 2S) 0.00136 0.59299 93 H 8 S Val( 1S) 0.75457 0.08656 94 H 8 S Ryd( 2S) 0.00136 0.59302 95 H 9 S Val( 1S) 0.75457 0.08658 96 H 9 S Ryd( 2S) 0.00136 0.59306 97 B 10 S Cor( 1S) 1.99939 -6.66043 98 B 10 S Val( 2S) 0.84364 -0.03469 99 B 10 S Ryd( 3S) 0.00033 0.57512 100 B 10 S Ryd( 4S) 0.00011 3.37927 101 B 10 px Val( 2p) 0.80797 0.13268 102 B 10 px Ryd( 3p) 0.00218 0.51349 103 B 10 py Val( 2p) 0.78781 0.13285 104 B 10 py Ryd( 3p) 0.00201 0.49689 105 B 10 pz Val( 2p) 0.12999 -0.02008 106 B 10 pz Ryd( 3p) 0.00033 0.43661 107 B 10 dxy Ryd( 3d) 0.00116 1.75526 108 B 10 dxz Ryd( 3d) 0.00015 1.35044 109 B 10 dyz Ryd( 3d) 0.00019 1.37066 110 B 10 dx2y2 Ryd( 3d) 0.00102 1.88592 111 B 10 dz2 Ryd( 3d) 0.00063 1.66186 112 H 11 S Val( 1S) 1.07709 -0.01571 113 H 11 S Ryd( 2S) 0.00025 0.73860 114 H 12 S Val( 1S) 1.07707 -0.01570 115 H 12 S Ryd( 2S) 0.00025 0.73856 116 B 13 S Cor( 1S) 1.99939 -6.66042 117 B 13 S Val( 2S) 0.84364 -0.03468 118 B 13 S Ryd( 3S) 0.00033 0.57515 119 B 13 S Ryd( 4S) 0.00011 3.37924 120 B 13 px Val( 2p) 0.71079 0.13326 121 B 13 px Ryd( 3p) 0.00135 0.43313 122 B 13 py Val( 2p) 0.88500 0.13227 123 B 13 py Ryd( 3p) 0.00284 0.57727 124 B 13 pz Val( 2p) 0.13001 -0.02008 125 B 13 pz Ryd( 3p) 0.00033 0.43662 126 B 13 dxy Ryd( 3d) 0.00104 1.86548 127 B 13 dxz Ryd( 3d) 0.00031 1.44781 128 B 13 dyz Ryd( 3d) 0.00003 1.27328 129 B 13 dx2y2 Ryd( 3d) 0.00114 1.77570 130 B 13 dz2 Ryd( 3d) 0.00063 1.66189 131 H 14 S Val( 1S) 1.07708 -0.01569 132 H 14 S Ryd( 2S) 0.00025 0.73857 133 H 15 S Val( 1S) 1.07708 -0.01570 134 H 15 S Ryd( 2S) 0.00025 0.73859 135 B 16 S Cor( 1S) 1.99939 -6.66041 136 B 16 S Val( 2S) 0.84362 -0.03467 137 B 16 S Ryd( 3S) 0.00033 0.57513 138 B 16 S Ryd( 4S) 0.00011 3.37925 139 B 16 px Val( 2p) 0.87482 0.13231 140 B 16 px Ryd( 3p) 0.00275 0.56886 141 B 16 py Val( 2p) 0.72096 0.13325 142 B 16 py Ryd( 3p) 0.00143 0.44155 143 B 16 pz Val( 2p) 0.13000 -0.02007 144 B 16 pz Ryd( 3p) 0.00033 0.43661 145 B 16 dxy Ryd( 3d) 0.00107 1.84096 146 B 16 dxz Ryd( 3d) 0.00004 1.28346 147 B 16 dyz Ryd( 3d) 0.00029 1.43764 148 B 16 dx2y2 Ryd( 3d) 0.00111 1.80027 149 B 16 dz2 Ryd( 3d) 0.00063 1.66189 150 H 17 S Val( 1S) 1.07710 -0.01571 151 H 17 S Ryd( 2S) 0.00025 0.73861 152 H 18 S Val( 1S) 1.07709 -0.01568 153 H 18 S Ryd( 2S) 0.00025 0.73856 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.05384 1.99908 4.04216 0.01259 6.05384 C 2 -0.45865 1.99904 4.44432 0.01528 6.45865 C 3 -0.05383 1.99909 4.04215 0.01259 6.05383 C 4 -0.45867 1.99904 4.44434 0.01528 6.45867 C 5 -0.05381 1.99909 4.04214 0.01259 6.05381 C 6 -0.45865 1.99904 4.44433 0.01528 6.45865 H 7 0.24407 0.00000 0.75457 0.00136 0.75593 H 8 0.24407 0.00000 0.75457 0.00136 0.75593 H 9 0.24407 0.00000 0.75457 0.00136 0.75593 B 10 0.42310 1.99939 2.56940 0.00812 4.57690 H 11 -0.07734 0.00000 1.07709 0.00025 1.07734 H 12 -0.07733 0.00000 1.07707 0.00025 1.07733 B 13 0.42306 1.99939 2.56943 0.00812 4.57694 H 14 -0.07733 0.00000 1.07708 0.00025 1.07733 H 15 -0.07733 0.00000 1.07708 0.00025 1.07733 B 16 0.42309 1.99939 2.56941 0.00812 4.57691 H 17 -0.07735 0.00000 1.07710 0.00025 1.07735 H 18 -0.07734 0.00000 1.07709 0.00025 1.07734 ======================================================================= * Total * 0.00000 17.99255 41.89390 0.11355 60.00000 Natural Population -------------------------------------------------------- Core 17.99255 ( 99.9586% of 18) Valence 41.89390 ( 99.7474% of 42) Natural Minimal Basis 59.88645 ( 99.8107% of 60) Natural Rydberg Basis 0.11355 ( 0.1893% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.08)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.45)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.08)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.45)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.08)3p( 0.01) C 6 [core]2S( 0.99)2p( 3.45)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.75) H 9 1S( 0.75) B 10 [core]2S( 0.84)2p( 1.73) H 11 1S( 1.08) H 12 1S( 1.08) B 13 [core]2S( 0.84)2p( 1.73) H 14 1S( 1.08) H 15 1S( 1.08) B 16 [core]2S( 0.84)2p( 1.73) H 17 1S( 1.08) H 18 1S( 1.08) 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 56.80989 3.19011 9 18 0 3 3 6 0.37 2(2) 1.90 56.80989 3.19011 9 18 0 3 3 6 0.37 3(1) 1.80 56.80989 3.19011 9 18 0 3 3 6 0.37 4(2) 1.80 56.80989 3.19011 9 18 0 3 3 6 0.37 5(1) 1.70 56.80989 3.19011 9 18 0 3 3 6 0.37 6(2) 1.70 56.80989 3.19011 9 18 0 3 3 6 0.37 7(1) 1.60 56.80989 3.19011 9 18 0 3 3 6 0.37 8(2) 1.60 56.80989 3.19011 9 18 0 3 3 6 0.37 9(1) 1.50 57.86529 2.13471 9 20 0 1 1 6 0.37 10(2) 1.50 58.39297 1.60703 9 21 0 0 0 6 0.37 11(3) 1.50 58.39296 1.60704 9 21 0 0 0 6 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99258 ( 99.959% of 18) Valence Lewis 40.40038 ( 96.191% of 42) ================== ============================ Total Lewis 58.39296 ( 97.322% of 60) ----------------------------------------------------- Valence non-Lewis 1.53139 ( 2.552% of 60) Rydberg non-Lewis 0.07566 ( 0.126% of 60) ================== ============================ Total non-Lewis 1.60704 ( 2.678% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97972) BD ( 1) C 1 - C 2 ( 49.17%) 0.7012* C 1 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.2714 0.0233 -0.7553 0.0009 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0147 -0.0108 ( 50.83%) 0.7129* C 2 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.2703 0.0057 0.7794 0.0233 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0107 -0.0117 2. (1.97972) BD ( 1) C 1 - C 6 ( 49.17%) 0.7012* C 1 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 -0.7799 -0.0016 0.1895 0.0233 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0163 -0.0108 ( 50.83%) 0.7129* C 6 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 0.8037 0.0226 -0.1859 0.0082 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0132 -0.0117 3. (1.56799) BD ( 2) C 1 - C 6 ( 41.61%) 0.6451* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0028 0.0000 -0.0208 -0.0037 0.0000 0.0000 ( 58.39%) 0.7641* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0078 0.0000 0.0095 -0.0092 0.0000 0.0000 4. (1.98383) BD ( 1) C 1 - H 7 ( 62.40%) 0.7899* C 1 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) -0.0004 0.5384 0.0118 -0.0018 0.5629 -0.0096 0.6264 -0.0106 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0023 -0.0124 ( 37.60%) 0.6132* H 7 s(100.00%) 1.0000 0.0030 5. (1.97972) BD ( 1) C 2 - C 3 ( 50.83%) 0.7129* C 2 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) 0.0001 -0.5641 0.0163 0.0003 0.5629 0.0042 0.6030 0.0237 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0021 0.0117 ( 49.17%) 0.7012* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 -0.5957 0.0078 -0.0013 -0.5540 -0.0209 -0.5807 0.0103 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0033 0.0108 6. (1.56797) BD ( 2) C 2 - C 3 ( 58.39%) 0.7641* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0078 0.0000 -0.0127 -0.0036 0.0000 0.0000 ( 41.61%) 0.6451* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0028 0.0000 0.0072 0.0199 0.0000 0.0000 7. (1.97382) BD ( 1) C 2 - B 13 ( 69.25%) 0.8322* C 2 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) -0.0002 0.6023 0.0208 0.0003 0.7798 -0.0376 -0.1650 0.0079 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0072 -0.0056 ( 30.75%) 0.5545* B 13 s( 33.13%)p 2.02( 66.75%)d 0.00( 0.12%) 0.0005 0.5755 -0.0041 0.0100 -0.7990 -0.0246 0.1691 0.0052 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0283 -0.0153 8. (1.97971) BD ( 1) C 3 - C 4 ( 49.17%) 0.7012* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 -0.7898 -0.0108 0.1426 -0.0206 0.0000 0.0000 -0.0083 0.0000 0.0000 0.0151 -0.0108 ( 50.83%) 0.7129* C 4 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 0.8101 0.0173 -0.1555 -0.0166 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0162 -0.0117 9. (1.98383) BD ( 1) C 3 - H 8 ( 62.40%) 0.7899* C 3 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) 0.0004 -0.5383 -0.0118 0.0018 -0.2611 0.0044 0.8007 -0.0136 0.0000 0.0000 0.0125 0.0000 0.0000 0.0172 0.0124 ( 37.60%) 0.6132* H 8 s(100.00%) -1.0000 -0.0030 10. (1.97971) BD ( 1) C 4 - C 5 ( 50.83%) 0.7129* C 4 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.2408 -0.0184 0.7890 0.0155 0.0000 0.0000 -0.0064 0.0000 0.0000 -0.0152 -0.0117 ( 49.17%) 0.7012* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.2258 -0.0194 -0.7702 -0.0130 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0130 -0.0108 11. (1.56797) BD ( 2) C 4 - C 5 ( 58.39%) 0.7641* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0078 0.0000 0.0032 0.0128 0.0000 0.0000 ( 41.61%) 0.6451* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0028 0.0000 0.0136 -0.0162 0.0000 0.0000 12. (1.97382) BD ( 1) C 4 - B 10 ( 69.25%) 0.8322* C 4 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) 0.0002 -0.6023 -0.0208 -0.0003 0.5328 -0.0257 0.5928 -0.0285 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0008 0.0056 ( 30.75%) 0.5545* B 10 s( 33.13%)p 2.02( 66.75%)d 0.00( 0.12%) -0.0005 -0.5755 0.0041 -0.0100 -0.5460 -0.0168 -0.6072 -0.0187 0.0000 0.0000 -0.0308 0.0000 0.0000 0.0033 0.0153 13. (1.97971) BD ( 1) C 5 - C 6 ( 49.17%) 0.7012* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.5185 -0.0124 0.6127 0.0197 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0003 -0.0108 ( 50.83%) 0.7129* C 6 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.5397 -0.0231 -0.6239 -0.0067 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0055 -0.0117 14. (1.98383) BD ( 1) C 5 - H 9 ( 62.40%) 0.7899* C 5 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) 0.0004 -0.5383 -0.0118 0.0018 0.8239 -0.0140 -0.1744 0.0030 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0194 0.0124 ( 37.60%) 0.6132* H 9 s(100.00%) -1.0000 -0.0030 15. (1.97382) BD ( 1) C 6 - B 16 ( 69.25%) 0.8322* C 6 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) -0.0002 0.6023 0.0208 0.0003 -0.2471 0.0119 0.7578 -0.0365 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0063 -0.0056 ( 30.75%) 0.5545* B 16 s( 33.13%)p 2.01( 66.75%)d 0.00( 0.12%) 0.0005 0.5755 -0.0041 0.0100 0.2533 0.0078 -0.7764 -0.0239 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.0250 -0.0153 16. (1.99087) BD ( 1) B 10 - H 11 ( 45.91%) 0.6776* B 10 s( 33.40%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5779 0.0011 -0.0031 -0.7971 -0.0006 0.1704 -0.0228 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0235 -0.0158 ( 54.09%) 0.7354* H 11 s(100.00%) 1.0000 -0.0001 17. (1.99087) BD ( 1) B 10 - H 12 ( 45.91%) 0.6776* B 10 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.2537 -0.0226 -0.7746 -0.0030 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0198 -0.0158 ( 54.09%) 0.7354* H 12 s(100.00%) 1.0000 -0.0001 18. (1.99087) BD ( 1) B 13 - H 14 ( 45.91%) 0.6776* B 13 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.5438 0.0139 0.6072 -0.0181 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0071 -0.0158 ( 54.09%) 0.7354* H 14 s(100.00%) 1.0000 -0.0001 19. (1.99087) BD ( 1) B 13 - H 15 ( 45.91%) 0.6776* B 13 s( 33.40%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.2512 0.0201 -0.7754 0.0109 0.0001 0.0000 -0.0129 0.0000 0.0000 -0.0247 -0.0158 ( 54.09%) 0.7354* H 15 s(100.00%) 1.0000 -0.0001 20. (1.99087) BD ( 1) B 16 - H 17 ( 45.91%) 0.6776* B 16 s( 33.40%)p 1.99( 66.50%)d 0.00( 0.10%) -0.0003 0.5779 0.0011 -0.0031 -0.7978 0.0087 0.1671 0.0211 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0269 -0.0158 ( 54.09%) 0.7354* H 17 s(100.00%) 1.0000 -0.0001 21. (1.99087) BD ( 1) B 16 - H 18 ( 45.91%) 0.6776* B 16 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0010 -0.0031 0.5457 -0.0195 0.6054 0.0119 0.0000 0.0000 0.0278 0.0000 0.0000 0.0012 -0.0158 ( 54.09%) 0.7354* H 18 s(100.00%) 1.0000 -0.0001 22. (1.99909) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99904) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99909) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99904) CR ( 1) C 4 s(100.00%) 1.0000 0.0003 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 26. (1.99909) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99904) CR ( 1) C 6 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99939) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99939) CR ( 1) B 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99939) CR ( 1) B 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.13059) LP*( 1) B 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0461 0.0000 0.0333 0.0370 0.0000 0.0000 32. (0.13061) LP*( 1) B 13 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9977 -0.0461 0.0000 -0.0487 0.0103 0.0000 0.0000 33. (0.13060) LP*( 1) B 16 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0461 0.0000 0.0154 -0.0473 0.0000 0.0000 34. (0.00621) RY*( 1) C 1 s( 0.14%)p99.99( 90.34%)d68.97( 9.52%) 0.0000 0.0096 -0.0210 0.0291 -0.0201 -0.6350 -0.0224 -0.7066 0.0000 0.0000 0.3053 0.0000 0.0000 -0.0326 -0.0312 35. (0.00195) RY*( 2) C 1 s( 0.00%)p 1.00( 94.61%)d 0.06( 5.39%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.7234 0.0119 -0.6500 0.0000 0.0000 0.0247 0.0000 0.0000 0.2308 0.0000 36. (0.00070) RY*( 3) C 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0580 0.0000 0.7582 -0.6493 0.0000 0.0000 37. (0.00030) RY*( 4) C 1 s( 92.01%)p 0.00( 0.38%)d 0.08( 7.61%) 0.0000 0.0041 0.9390 0.1961 -0.0123 0.0392 -0.0136 0.0436 0.0000 0.0003 0.2377 -0.0001 -0.0001 -0.0257 0.1377 38. (0.00027) RY*( 5) C 1 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0081 -0.9218 0.0001 0.2090 0.3265 0.0000 0.0001 39. (0.00014) RY*( 6) C 1 s( 0.00%)p 1.00( 5.44%)d17.40( 94.56%) 0.0000 0.0000 0.0002 0.0001 0.0200 -0.1722 -0.0180 0.1548 0.0000 0.0000 0.1036 0.0000 0.0000 0.9669 0.0001 40. (0.00006) RY*( 7) C 1 s( 74.05%)p 0.01( 0.43%)d 0.34( 25.52%) 41. (0.00001) RY*( 8) C 1 s( 22.37%)p 0.01( 0.20%)d 3.46( 77.43%) 42. (0.00001) RY*( 9) C 1 s( 11.45%)p 0.76( 8.72%)d 6.97( 79.82%) 43. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 44. (0.00527) RY*( 1) C 2 s( 0.60%)p99.99( 94.78%)d 7.65( 4.62%) 0.0000 0.0220 0.0726 0.0167 0.0298 0.9520 -0.0063 -0.2015 0.0000 0.0000 0.0870 0.0000 0.0000 -0.1964 0.0043 45. (0.00352) RY*( 2) C 2 s( 0.00%)p 1.00( 95.32%)d 0.05( 4.68%) 0.0000 0.0000 0.0001 0.0000 -0.0059 0.2021 -0.0277 0.9548 0.0000 0.0000 0.1978 0.0000 0.0000 0.0876 0.0000 46. (0.00038) RY*( 3) C 2 s( 0.00%)p 1.00( 2.22%)d44.12( 97.78%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 -0.1487 0.0000 0.2749 0.9499 0.0000 0.0000 47. (0.00032) RY*( 4) C 2 s( 98.43%)p 0.00( 0.33%)d 0.01( 1.24%) 0.0000 0.0043 0.9871 -0.0997 -0.0318 -0.0462 0.0068 0.0096 0.0000 0.0004 -0.0431 -0.0003 -0.0003 0.0982 -0.0299 48. (0.00029) RY*( 5) C 2 s( 0.00%)p 1.00( 78.61%)d 0.27( 21.39%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0109 -0.8866 0.0003 0.3883 -0.2512 0.0003 0.0000 49. (0.00019) RY*( 6) C 2 s( 0.00%)p 1.00( 4.73%)d20.15( 95.27%) 0.0000 0.0000 0.0004 -0.0002 -0.0061 0.0446 -0.0286 0.2108 0.0000 -0.0003 -0.8923 0.0003 -0.0001 -0.3955 -0.0001 50. (0.00009) RY*( 7) C 2 s( 16.35%)p 0.20( 3.22%)d 4.92( 80.44%) 51. (0.00001) RY*( 8) C 2 s( 82.59%)p 0.02( 1.29%)d 0.20( 16.12%) 52. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 19.19%)d 4.21( 80.81%) 53. (0.00001) RY*(10) C 2 s( 2.01%)p 0.22( 0.44%)d48.46( 97.55%) 54. (0.00621) RY*( 1) C 3 s( 0.14%)p99.99( 90.34%)d68.85( 9.52%) 0.0000 0.0096 -0.0211 0.0291 -0.0093 -0.2945 0.0286 0.9032 0.0000 0.0000 -0.1809 0.0000 0.0000 -0.2480 -0.0313 55. (0.00195) RY*( 2) C 3 s( 0.00%)p 1.00( 94.61%)d 0.06( 5.39%) 0.0000 0.0000 0.0001 0.0000 0.0170 -0.9246 0.0055 -0.3015 0.0000 0.0000 0.1875 0.0000 0.0000 -0.1368 0.0000 56. (0.00070) RY*( 3) C 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0579 0.0000 0.9415 0.3318 0.0000 0.0000 57. (0.00030) RY*( 4) C 3 s( 92.01%)p 0.00( 0.38%)d 0.08( 7.61%) 0.0000 0.0041 0.9389 0.1962 -0.0057 0.0184 0.0174 -0.0556 0.0000 0.0007 -0.1406 -0.0001 0.0003 -0.1934 0.1377 58. (0.00027) RY*( 5) C 3 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0081 -0.9217 -0.0001 0.1782 -0.3443 -0.0002 0.0000 59. (0.00014) RY*( 6) C 3 s( 0.00%)p 1.00( 5.44%)d17.39( 94.56%) 0.0000 0.0000 0.0004 0.0001 0.0256 -0.2202 0.0084 -0.0719 0.0000 -0.0001 -0.7857 0.0000 -0.0001 0.5729 0.0000 60. (0.00006) RY*( 7) C 3 s( 74.05%)p 0.01( 0.43%)d 0.34( 25.52%) 61. (0.00001) RY*( 8) C 3 s( 12.73%)p 0.70( 8.89%)d 6.16( 78.38%) 62. (0.00001) RY*( 9) C 3 s( 21.09%)p 0.00( 0.04%)d 3.74( 78.87%) 63. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 64. (0.00527) RY*( 1) C 4 s( 0.60%)p99.99( 94.78%)d 7.66( 4.62%) 0.0000 0.0220 0.0726 0.0167 -0.0204 -0.6504 -0.0226 -0.7238 0.0000 0.0000 -0.2136 0.0000 0.0000 0.0228 0.0043 65. (0.00353) RY*( 2) C 4 s( 0.00%)p 1.00( 95.32%)d 0.05( 4.68%) 0.0000 0.0000 0.0001 0.0000 -0.0211 0.7259 0.0189 -0.6523 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.2151 0.0000 66. (0.00038) RY*( 3) C 4 s( 0.00%)p 1.00( 2.24%)d43.59( 97.76%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.1495 0.0000 -0.6849 0.7131 -0.0001 0.0000 67. (0.00032) RY*( 4) C 4 s( 98.43%)p 0.00( 0.33%)d 0.01( 1.24%) 0.0000 0.0043 0.9871 -0.0998 0.0218 0.0313 0.0242 0.0352 0.0000 0.0000 0.1066 0.0003 -0.0003 -0.0122 -0.0299 68. (0.00029) RY*( 5) C 4 s( 0.00%)p 1.00( 78.59%)d 0.27( 21.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8864 -0.0001 0.4123 0.2100 -0.0002 0.0000 69. (0.00019) RY*( 6) C 4 s( 0.00%)p 1.00( 4.73%)d20.14( 95.27%) 0.0000 0.0000 0.0008 -0.0003 -0.0217 0.1603 0.0195 -0.1440 0.0000 0.0002 0.1037 0.0001 0.0001 0.9705 0.0000 70. (0.00009) RY*( 7) C 4 s( 16.34%)p 0.20( 3.22%)d 4.92( 80.44%) 71. (0.00001) RY*( 8) C 4 s( 82.64%)p 0.02( 1.29%)d 0.19( 16.08%) 72. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 19.19%)d 4.21( 80.81%) 73. (0.00001) RY*(10) C 4 s( 1.97%)p 0.23( 0.44%)d49.51( 97.58%) 74. (0.00621) RY*( 1) C 5 s( 0.14%)p99.99( 90.34%)d69.12( 9.52%) 0.0000 0.0096 -0.0209 0.0291 0.0294 0.9294 -0.0062 -0.1966 0.0000 0.0000 -0.1244 0.0000 0.0000 0.2807 -0.0312 75. (0.00195) RY*( 2) C 5 s( 0.00%)p 1.00( 94.61%)d 0.06( 5.39%) 0.0000 0.0000 -0.0001 0.0000 -0.0037 0.2013 -0.0174 0.9514 0.0000 0.0000 -0.2123 0.0000 0.0000 -0.0941 0.0000 76. (0.00070) RY*( 3) C 5 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0581 0.0000 0.1833 0.9813 0.0000 0.0000 77. (0.00030) RY*( 4) C 5 s( 92.01%)p 0.00( 0.38%)d 0.08( 7.61%) 0.0000 0.0041 0.9390 0.1962 0.0179 -0.0573 -0.0038 0.0123 0.0000 0.0001 -0.0964 0.0001 0.0001 0.2185 0.1380 78. (0.00027) RY*( 5) C 5 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 -0.9217 0.0001 -0.3873 0.0176 0.0000 0.0001 79. (0.00014) RY*( 6) C 5 s( 0.00%)p 1.00( 5.44%)d17.38( 94.56%) 0.0000 0.0000 0.0004 0.0000 0.0056 -0.0480 0.0264 -0.2266 0.0000 -0.0001 -0.8891 -0.0001 0.0000 -0.3938 0.0001 80. (0.00006) RY*( 7) C 5 s( 74.04%)p 0.01( 0.43%)d 0.34( 25.53%) 81. (0.00001) RY*( 8) C 5 s( 21.94%)p 0.01( 0.13%)d 3.55( 77.93%) 82. (0.00001) RY*( 9) C 5 s( 11.89%)p 0.74( 8.79%)d 6.67( 79.32%) 83. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 84. (0.00527) RY*( 1) C 6 s( 0.60%)p99.99( 94.78%)d 7.66( 4.62%) 0.0000 0.0220 0.0725 0.0167 -0.0095 -0.3013 0.0289 0.9253 0.0000 0.0000 0.1267 0.0000 0.0000 0.1735 0.0043 85. (0.00353) RY*( 2) C 6 s( 0.00%)p 1.00( 95.32%)d 0.05( 4.68%) 0.0000 0.0000 0.0000 0.0000 -0.0269 0.9279 -0.0088 0.3022 0.0000 0.0000 0.1747 0.0000 0.0000 -0.1276 0.0000 86. (0.00038) RY*( 3) C 6 s( 0.00%)p 1.00( 2.24%)d43.61( 97.76%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.1495 0.0000 0.9601 0.2364 0.0000 0.0000 87. (0.00032) RY*( 4) C 6 s( 98.43%)p 0.00( 0.33%)d 0.01( 1.24%) 0.0000 0.0043 0.9871 -0.0997 0.0101 0.0144 -0.0309 -0.0449 0.0000 -0.0006 -0.0627 0.0001 0.0003 -0.0871 -0.0299 88. (0.00029) RY*( 5) C 6 s( 0.00%)p 1.00( 78.59%)d 0.27( 21.41%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8864 -0.0001 -0.0243 -0.4621 0.0000 0.0000 89. (0.00019) RY*( 6) C 6 s( 0.00%)p 1.00( 4.73%)d20.14( 95.27%) 0.0000 0.0000 0.0007 -0.0002 -0.0278 0.2050 -0.0091 0.0667 0.0000 -0.0001 -0.7883 0.0000 0.0001 0.5756 -0.0001 90. (0.00009) RY*( 7) C 6 s( 16.35%)p 0.20( 3.22%)d 4.92( 80.43%) 91. (0.00001) RY*( 8) C 6 s( 82.59%)p 0.02( 1.29%)d 0.20( 16.12%) 92. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 19.19%)d 4.21( 80.81%) 93. (0.00001) RY*(10) C 6 s( 2.01%)p 0.22( 0.44%)d48.47( 97.55%) 94. (0.00137) RY*( 1) H 7 s(100.00%) -0.0030 1.0000 95. (0.00137) RY*( 1) H 8 s(100.00%) -0.0030 1.0000 96. (0.00137) RY*( 1) H 9 s(100.00%) -0.0030 1.0000 97. (0.00273) RY*( 1) B 10 s( 0.00%)p 1.00( 93.46%)d 0.07( 6.54%) 0.0000 0.0000 0.0002 0.0000 0.0209 0.7185 -0.0188 -0.6463 0.0000 0.0000 0.0271 0.0000 0.0000 0.2542 0.0000 98. (0.00064) RY*( 2) B 10 s( 39.97%)p 1.49( 59.67%)d 0.01( 0.36%) 0.0000 -0.0019 0.6300 -0.0535 0.0195 -0.5163 0.0216 -0.5738 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0026 0.0552 99. (0.00015) RY*( 3) B 10 s( 66.04%)p 0.42( 27.74%)d 0.09( 6.22%) 0.0000 0.0070 0.6652 0.4667 -0.0192 0.3515 -0.0213 0.3912 0.0000 0.0002 0.2055 0.0000 0.0000 -0.0216 0.1398 100. (0.00006) RY*( 4) B 10 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 101. (0.00003) RY*( 5) B 10 s( 19.65%)p 0.03( 0.56%)d 4.06( 79.79%) 102. (0.00000) RY*( 6) B 10 s( 70.43%)p 0.17( 12.06%)d 0.25( 17.51%) 103. (0.00001) RY*( 7) B 10 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 104. (0.00001) RY*( 8) B 10 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 105. (0.00001) RY*( 9) B 10 s( 0.14%)p48.26( 6.64%)d99.99( 93.22%) 106. (0.00001) RY*(10) B 10 s( 3.84%)p 0.03( 0.12%)d25.00( 96.04%) 107. (0.00025) RY*( 1) H 11 s(100.00%) 0.0001 1.0000 108. (0.00025) RY*( 1) H 12 s(100.00%) 0.0001 1.0000 109. (0.00273) RY*( 1) B 13 s( 0.00%)p 1.00( 93.46%)d 0.07( 6.54%) 0.0000 0.0000 0.0000 0.0000 0.0058 0.2001 0.0275 0.9454 0.0000 0.0000 -0.2338 0.0000 0.0000 -0.1036 0.0000 110. (0.00064) RY*( 2) B 13 s( 39.97%)p 1.49( 59.66%)d 0.01( 0.36%) 0.0000 -0.0020 0.6300 -0.0537 -0.0285 0.7551 0.0060 -0.1598 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0220 0.0552 111. (0.00015) RY*( 3) B 13 s( 66.03%)p 0.42( 27.74%)d 0.09( 6.22%) 0.0000 0.0070 0.6654 0.4664 0.0280 -0.5145 -0.0059 0.1089 0.0000 0.0001 -0.0836 0.0000 0.0000 0.1890 0.1398 112. (0.00006) RY*( 4) B 13 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 113. (0.00001) RY*( 5) B 13 s( 87.53%)p 0.12( 10.57%)d 0.02( 1.91%) 114. (0.00001) RY*( 6) B 13 s( 0.55%)p10.33( 5.71%)d99.99( 93.74%) 115. (0.00002) RY*( 7) B 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 116. (0.00002) RY*( 8) B 13 s( 3.56%)p 0.79( 2.80%)d26.33( 93.64%) 117. (0.00000) RY*( 9) B 13 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 118. (0.00001) RY*(10) B 13 s( 2.42%)p 0.13( 0.32%)d40.14( 97.26%) 119. (0.00025) RY*( 1) H 14 s(100.00%) 0.0001 1.0000 120. (0.00025) RY*( 1) H 15 s(100.00%) 0.0001 1.0000 121. (0.00273) RY*( 1) B 16 s( 0.00%)p 1.00( 93.46%)d 0.07( 6.54%) 0.0000 0.0000 0.0000 0.0000 0.0267 0.9187 0.0087 0.2997 0.0000 0.0000 -0.2065 0.0000 0.0000 0.1507 0.0000 122. (0.00064) RY*( 2) B 16 s( 39.99%)p 1.49( 59.65%)d 0.01( 0.36%) 0.0000 -0.0019 0.6301 -0.0535 0.0090 -0.2394 -0.0277 0.7337 0.0000 0.0000 -0.0142 0.0000 0.0000 -0.0194 0.0552 123. (0.00015) RY*( 3) B 16 s( 66.02%)p 0.42( 27.76%)d 0.09( 6.22%) 0.0000 0.0070 0.6652 0.4666 -0.0089 0.1631 0.0272 -0.5001 0.0000 -0.0001 -0.1220 0.0000 0.0000 -0.1668 0.1397 124. (0.00006) RY*( 4) B 16 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 125. (0.00001) RY*( 5) B 16 s( 76.52%)p 0.10( 7.85%)d 0.20( 15.63%) 126. (0.00001) RY*( 6) B 16 s( 1.62%)p 3.01( 4.86%)d57.89( 93.52%) 127. (0.00002) RY*( 7) B 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 128. (0.00000) RY*( 8) B 16 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 129. (0.00001) RY*( 9) B 16 s( 13.59%)p 0.47( 6.39%)d 5.89( 80.02%) 130. (0.00001) RY*(10) B 16 s( 2.33%)p 0.12( 0.29%)d41.86( 97.39%) 131. (0.00025) RY*( 1) H 17 s(100.00%) 0.0001 1.0000 132. (0.00025) RY*( 1) H 18 s(100.00%) 0.0001 1.0000 133. (0.02704) BD*( 1) C 1 - C 2 ( 50.83%) 0.7129* C 1 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.2714 0.0233 -0.7553 0.0009 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0147 -0.0108 ( 49.17%) -0.7012* C 2 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.2703 0.0057 0.7794 0.0233 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0107 -0.0117 134. (0.02705) BD*( 1) C 1 - C 6 ( 50.83%) 0.7129* C 1 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 -0.7799 -0.0016 0.1895 0.0233 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0163 -0.0108 ( 49.17%) -0.7012* C 6 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 0.8037 0.0226 -0.1859 0.0082 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0132 -0.0117 135. (0.29971) BD*( 2) C 1 - C 6 ( 58.39%) 0.7641* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0028 0.0000 -0.0208 -0.0037 0.0000 0.0000 ( 41.61%) -0.6451* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0078 0.0000 0.0095 -0.0092 0.0000 0.0000 136. (0.01391) BD*( 1) C 1 - H 7 ( 37.60%) 0.6132* C 1 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) 0.0004 -0.5384 -0.0118 0.0018 -0.5629 0.0096 -0.6264 0.0106 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0023 0.0124 ( 62.40%) -0.7899* H 7 s(100.00%) -1.0000 -0.0030 137. (0.02704) BD*( 1) C 2 - C 3 ( 49.17%) 0.7012* C 2 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.5629 -0.0042 -0.6030 -0.0237 0.0000 0.0000 0.0164 0.0000 0.0000 0.0021 -0.0117 ( 50.83%) -0.7129* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.5540 0.0209 0.5807 -0.0103 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0033 -0.0108 138. (0.29972) BD*( 2) C 2 - C 3 ( 41.61%) 0.6451* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0078 0.0000 0.0127 0.0036 0.0000 0.0000 ( 58.39%) -0.7641* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0028 0.0000 -0.0072 -0.0199 0.0000 0.0000 139. (0.01083) BD*( 1) C 2 - B 13 ( 30.75%) 0.5545* C 2 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) 0.0002 -0.6023 -0.0208 -0.0003 -0.7798 0.0376 0.1650 -0.0079 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0072 0.0056 ( 69.25%) -0.8322* B 13 s( 33.13%)p 2.02( 66.75%)d 0.00( 0.12%) -0.0005 -0.5755 0.0041 -0.0100 0.7990 0.0246 -0.1691 -0.0052 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0283 0.0153 140. (0.02705) BD*( 1) C 3 - C 4 ( 50.83%) 0.7129* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 -0.7898 -0.0108 0.1426 -0.0206 0.0000 0.0000 -0.0083 0.0000 0.0000 0.0151 -0.0108 ( 49.17%) -0.7012* C 4 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 0.8101 0.0173 -0.1555 -0.0166 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0162 -0.0117 141. (0.01391) BD*( 1) C 3 - H 8 ( 37.60%) 0.6132* C 3 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.06%) -0.0004 0.5383 0.0118 -0.0018 0.2611 -0.0044 -0.8007 0.0136 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0172 -0.0124 ( 62.40%) -0.7899* H 8 s(100.00%) 1.0000 0.0030 142. (0.02704) BD*( 1) C 4 - C 5 ( 49.17%) 0.7012* C 4 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) 0.0001 -0.5641 0.0163 0.0003 0.2408 0.0184 -0.7890 -0.0155 0.0000 0.0000 0.0064 0.0000 0.0000 0.0152 0.0117 ( 50.83%) -0.7129* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 -0.5957 0.0078 -0.0013 -0.2258 0.0194 0.7702 0.0130 0.0000 0.0000 0.0113 0.0000 0.0000 0.0130 0.0108 143. (0.29971) BD*( 2) C 4 - C 5 ( 41.61%) 0.6451* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0078 0.0000 -0.0032 -0.0128 0.0000 0.0000 ( 58.39%) -0.7641* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0028 0.0000 -0.0136 0.0162 0.0000 0.0000 144. (0.01083) BD*( 1) C 4 - B 10 ( 30.75%) 0.5545* C 4 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) -0.0002 0.6023 0.0208 0.0003 -0.5328 0.0257 -0.5928 0.0285 0.0000 0.0000 0.0078 0.0000 0.0000 -0.0008 -0.0056 ( 69.25%) -0.8322* B 10 s( 33.13%)p 2.02( 66.75%)d 0.00( 0.12%) 0.0005 0.5755 -0.0041 0.0100 0.5460 0.0168 0.6072 0.0187 0.0000 0.0000 0.0308 0.0000 0.0000 -0.0033 -0.0153 145. (0.02704) BD*( 1) C 5 - C 6 ( 50.83%) 0.7129* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 -0.0078 0.0013 0.5185 -0.0124 0.6127 0.0197 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0003 -0.0108 ( 49.17%) -0.7012* C 6 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.04%) -0.0001 0.5641 -0.0163 -0.0003 -0.5397 -0.0231 -0.6239 -0.0067 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0055 -0.0117 146. (0.01391) BD*( 1) C 5 - H 9 ( 37.60%) 0.6132* C 5 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.06%) -0.0004 0.5383 0.0118 -0.0018 -0.8239 0.0140 0.1744 -0.0030 0.0000 0.0000 -0.0086 0.0000 0.0000 0.0194 -0.0124 ( 62.40%) -0.7899* H 9 s(100.00%) 1.0000 0.0030 147. (0.01083) BD*( 1) C 6 - B 16 ( 30.75%) 0.5545* C 6 s( 36.32%)p 1.75( 63.67%)d 0.00( 0.01%) 0.0002 -0.6023 -0.0208 -0.0003 0.2471 -0.0119 -0.7578 0.0365 0.0000 0.0000 0.0046 0.0000 0.0000 0.0063 0.0056 ( 69.25%) -0.8322* B 16 s( 33.13%)p 2.01( 66.75%)d 0.00( 0.12%) -0.0005 -0.5755 0.0041 -0.0100 -0.2533 -0.0078 0.7764 0.0239 0.0000 0.0000 0.0183 0.0000 0.0000 0.0250 0.0153 148. (0.00066) BD*( 1) B 10 - H 11 ( 54.09%) 0.7354* B 10 s( 33.40%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5779 0.0011 -0.0031 -0.7971 -0.0006 0.1704 -0.0228 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0235 -0.0158 ( 45.91%) -0.6776* H 11 s(100.00%) 1.0000 -0.0001 149. (0.00066) BD*( 1) B 10 - H 12 ( 54.09%) 0.7354* B 10 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.2537 -0.0226 -0.7746 -0.0030 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0198 -0.0158 ( 45.91%) -0.6776* H 12 s(100.00%) 1.0000 -0.0001 150. (0.00066) BD*( 1) B 13 - H 14 ( 54.09%) 0.7354* B 13 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.5438 0.0139 0.6072 -0.0181 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0071 -0.0158 ( 45.91%) -0.6776* H 14 s(100.00%) 1.0000 -0.0001 151. (0.00066) BD*( 1) B 13 - H 15 ( 54.09%) 0.7354* B 13 s( 33.40%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0011 -0.0031 0.2512 0.0201 -0.7754 0.0109 0.0001 0.0000 -0.0129 0.0000 0.0000 -0.0247 -0.0158 ( 45.91%) -0.6776* H 15 s(100.00%) 1.0000 -0.0001 152. (0.00066) BD*( 1) B 16 - H 17 ( 54.09%) 0.7354* B 16 s( 33.40%)p 1.99( 66.50%)d 0.00( 0.10%) -0.0003 0.5779 0.0011 -0.0031 -0.7978 0.0087 0.1671 0.0211 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0269 -0.0158 ( 45.91%) -0.6776* H 17 s(100.00%) 1.0000 -0.0001 153. (0.00066) BD*( 1) B 16 - H 18 ( 54.09%) 0.7354* B 16 s( 33.41%)p 1.99( 66.49%)d 0.00( 0.10%) -0.0003 0.5780 0.0010 -0.0031 0.5457 -0.0195 0.6054 0.0119 0.0000 0.0000 0.0278 0.0000 0.0000 0.0012 -0.0158 ( 45.91%) -0.6776* H 18 s(100.00%) 1.0000 -0.0001 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 - C 2 90.0 289.7 90.0 291.3 1.7 90.0 108.2 1.4 2. BD ( 1) C 1 - C 6 90.0 166.5 90.0 164.8 1.7 90.0 347.9 1.4 3. BD ( 2) C 1 - C 6 90.0 166.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 226.4 90.0 227.9 1.4 90.0 44.8 1.7 6. BD ( 2) C 2 - C 3 90.0 226.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 169.7 90.0 171.3 1.7 90.0 348.2 1.4 10. BD ( 1) C 4 - C 5 90.0 106.4 90.0 107.9 1.4 90.0 284.8 1.7 11. BD ( 2) C 4 - C 5 90.0 106.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 49.7 90.0 51.3 1.7 90.0 228.3 1.4 16. BD ( 1) B 10 - H 11 90.0 168.4 90.0 169.5 1.2 -- -- -- 17. BD ( 1) B 10 - H 12 90.0 287.7 90.0 286.6 1.2 -- -- -- 18. BD ( 1) B 13 - H 14 90.0 47.7 90.0 46.6 1.2 -- -- -- 19. BD ( 1) B 13 - H 15 90.0 288.4 90.0 289.5 1.2 -- -- -- 20. BD ( 1) B 16 - H 17 90.0 167.7 90.0 166.6 1.2 -- -- -- 21. BD ( 1) B 16 - H 18 90.0 48.4 90.0 49.6 1.2 -- -- -- 31. LP*( 1) B 10 -- -- 0.0 0.0 -- -- -- -- 32. LP*( 1) B 13 -- -- 0.0 0.0 -- -- -- -- 33. LP*( 1) B 16 -- -- 0.0 0.0 -- -- -- -- 135. BD*( 2) C 1 - C 6 90.0 166.5 0.0 0.0 90.0 0.0 0.0 90.0 138. BD*( 2) C 2 - C 3 90.0 226.4 0.0 0.0 90.0 0.0 0.0 90.0 143. BD*( 2) C 4 - C 5 90.0 106.4 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 2 / 54. RY*( 1) C 3 0.53 2.01 0.029 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) C 3 0.68 1.54 0.029 1. BD ( 1) C 1 - C 2 / 84. RY*( 1) C 6 0.94 2.03 0.039 1. BD ( 1) C 1 - C 2 / 85. RY*( 2) C 6 1.52 1.84 0.047 1. BD ( 1) C 1 - C 2 /109. RY*( 1) B 13 0.61 1.40 0.026 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 2.51 1.25 0.050 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 7 0.88 1.16 0.029 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 2.94 1.25 0.054 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - B 13 2.77 1.16 0.051 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 8 2.20 1.16 0.045 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 6 - B 16 2.25 1.16 0.046 2. BD ( 1) C 1 - C 6 / 44. RY*( 1) C 2 0.94 2.03 0.039 2. BD ( 1) C 1 - C 6 / 45. RY*( 2) C 2 1.52 1.84 0.047 2. BD ( 1) C 1 - C 6 / 74. RY*( 1) C 5 0.53 2.01 0.029 2. BD ( 1) C 1 - C 6 / 75. RY*( 2) C 5 0.68 1.54 0.029 2. BD ( 1) C 1 - C 6 /121. RY*( 1) B 16 0.61 1.40 0.026 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 2.51 1.25 0.050 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 7 0.88 1.16 0.029 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 2 - B 13 2.25 1.16 0.046 2. BD ( 1) C 1 - C 6 /145. BD*( 1) C 5 - C 6 2.94 1.25 0.054 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - H 9 2.20 1.16 0.045 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 6 - B 16 2.77 1.16 0.051 3. BD ( 2) C 1 - C 6 / 33. LP*( 1) B 16 27.09 0.23 0.076 3. BD ( 2) C 1 - C 6 / 48. RY*( 5) C 2 0.85 1.19 0.032 3. BD ( 2) C 1 - C 6 / 78. RY*( 5) C 5 1.36 1.00 0.037 3. BD ( 2) C 1 - C 6 /124. RY*( 4) B 16 0.80 0.70 0.024 3. BD ( 2) C 1 - C 6 /135. BD*( 2) C 1 - C 6 2.62 0.27 0.025 3. BD ( 2) C 1 - C 6 /138. BD*( 2) C 2 - C 3 12.77 0.27 0.054 3. BD ( 2) C 1 - C 6 /143. BD*( 2) C 4 - C 5 25.90 0.27 0.077 4. BD ( 1) C 1 - H 7 / 44. RY*( 1) C 2 1.21 1.86 0.043 4. BD ( 1) C 1 - H 7 / 84. RY*( 1) C 6 1.21 1.86 0.043 4. BD ( 1) C 1 - H 7 /133. BD*( 1) C 1 - C 2 0.79 1.08 0.026 4. BD ( 1) C 1 - H 7 /134. BD*( 1) C 1 - C 6 0.79 1.08 0.026 4. BD ( 1) C 1 - H 7 /137. BD*( 1) C 2 - C 3 3.84 1.08 0.058 4. BD ( 1) C 1 - H 7 /145. BD*( 1) C 5 - C 6 3.84 1.08 0.058 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.53 2.01 0.029 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 0.68 1.54 0.029 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 4 0.94 2.03 0.039 5. BD ( 1) C 2 - C 3 / 65. RY*( 2) C 4 1.52 1.84 0.047 5. BD ( 1) C 2 - C 3 /109. RY*( 1) B 13 0.61 1.40 0.026 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 2.94 1.25 0.054 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 7 2.20 1.16 0.045 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - B 13 2.77 1.16 0.051 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 2.51 1.25 0.050 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 8 0.88 1.16 0.029 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 4 - B 10 2.25 1.16 0.046 6. BD ( 2) C 2 - C 3 / 32. LP*( 1) B 13 27.09 0.23 0.076 6. BD ( 2) C 2 - C 3 / 38. RY*( 5) C 1 1.36 1.00 0.037 6. BD ( 2) C 2 - C 3 / 68. RY*( 5) C 4 0.86 1.19 0.032 6. BD ( 2) C 2 - C 3 /112. RY*( 4) B 13 0.80 0.70 0.024 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 1 - C 6 25.90 0.27 0.077 6. BD ( 2) C 2 - C 3 /138. BD*( 2) C 2 - C 3 2.62 0.27 0.025 6. BD ( 2) C 2 - C 3 /143. BD*( 2) C 4 - C 5 12.77 0.27 0.054 7. BD ( 1) C 2 - B 13 / 34. RY*( 1) C 1 1.72 1.87 0.051 7. BD ( 1) C 2 - B 13 / 54. RY*( 1) C 3 1.72 1.87 0.051 7. BD ( 1) C 2 - B 13 /133. BD*( 1) C 1 - C 2 3.58 1.10 0.056 7. BD ( 1) C 2 - B 13 /134. BD*( 1) C 1 - C 6 3.66 1.10 0.057 7. BD ( 1) C 2 - B 13 /137. BD*( 1) C 2 - C 3 3.58 1.10 0.056 7. BD ( 1) C 2 - B 13 /140. BD*( 1) C 3 - C 4 3.67 1.10 0.057 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 0.94 2.03 0.039 8. BD ( 1) C 3 - C 4 / 45. RY*( 2) C 2 1.52 1.84 0.047 8. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 0.53 2.01 0.029 8. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 0.68 1.54 0.029 8. BD ( 1) C 3 - C 4 / 97. RY*( 1) B 10 0.61 1.40 0.026 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 2.51 1.25 0.050 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - B 13 2.25 1.16 0.046 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 8 0.88 1.16 0.029 8. BD ( 1) C 3 - C 4 /142. BD*( 1) C 4 - C 5 2.94 1.25 0.054 8. BD ( 1) C 3 - C 4 /144. BD*( 1) C 4 - B 10 2.77 1.16 0.051 8. BD ( 1) C 3 - C 4 /146. BD*( 1) C 5 - H 9 2.20 1.16 0.045 9. BD ( 1) C 3 - H 8 / 44. RY*( 1) C 2 1.21 1.86 0.043 9. BD ( 1) C 3 - H 8 / 64. RY*( 1) C 4 1.21 1.86 0.043 9. BD ( 1) C 3 - H 8 /133. BD*( 1) C 1 - C 2 3.84 1.08 0.058 9. BD ( 1) C 3 - H 8 /137. BD*( 1) C 2 - C 3 0.79 1.08 0.026 9. BD ( 1) C 3 - H 8 /140. BD*( 1) C 3 - C 4 0.79 1.08 0.026 9. BD ( 1) C 3 - H 8 /142. BD*( 1) C 4 - C 5 3.84 1.08 0.058 10. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 0.53 2.01 0.029 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 0.68 1.54 0.029 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 6 0.94 2.03 0.039 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 6 1.52 1.84 0.047 10. BD ( 1) C 4 - C 5 / 97. RY*( 1) B 10 0.61 1.40 0.026 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 2.94 1.25 0.054 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 8 2.20 1.16 0.045 10. BD ( 1) C 4 - C 5 /144. BD*( 1) C 4 - B 10 2.77 1.16 0.051 10. BD ( 1) C 4 - C 5 /145. BD*( 1) C 5 - C 6 2.51 1.25 0.050 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - H 9 0.88 1.16 0.029 10. BD ( 1) C 4 - C 5 /147. BD*( 1) C 6 - B 16 2.25 1.16 0.046 11. BD ( 2) C 4 - C 5 / 31. LP*( 1) B 10 27.09 0.23 0.076 11. BD ( 2) C 4 - C 5 / 58. RY*( 5) C 3 1.36 1.00 0.037 11. BD ( 2) C 4 - C 5 / 88. RY*( 5) C 6 0.86 1.19 0.032 11. BD ( 2) C 4 - C 5 /100. RY*( 4) B 10 0.80 0.70 0.024 11. BD ( 2) C 4 - C 5 /135. BD*( 2) C 1 - C 6 12.77 0.27 0.054 11. BD ( 2) C 4 - C 5 /138. BD*( 2) C 2 - C 3 25.90 0.27 0.077 11. BD ( 2) C 4 - C 5 /143. BD*( 2) C 4 - C 5 2.62 0.27 0.025 12. BD ( 1) C 4 - B 10 / 54. RY*( 1) C 3 1.72 1.87 0.051 12. BD ( 1) C 4 - B 10 / 74. RY*( 1) C 5 1.72 1.87 0.051 12. BD ( 1) C 4 - B 10 /137. BD*( 1) C 2 - C 3 3.66 1.10 0.057 12. BD ( 1) C 4 - B 10 /140. BD*( 1) C 3 - C 4 3.58 1.10 0.056 12. BD ( 1) C 4 - B 10 /142. BD*( 1) C 4 - C 5 3.58 1.10 0.056 12. BD ( 1) C 4 - B 10 /145. BD*( 1) C 5 - C 6 3.67 1.10 0.057 13. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 0.53 2.01 0.029 13. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 0.68 1.54 0.029 13. BD ( 1) C 5 - C 6 / 64. RY*( 1) C 4 0.94 2.03 0.039 13. BD ( 1) C 5 - C 6 / 65. RY*( 2) C 4 1.52 1.84 0.047 13. BD ( 1) C 5 - C 6 /121. RY*( 1) B 16 0.61 1.40 0.026 13. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 2.94 1.25 0.054 13. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 7 2.20 1.16 0.045 13. BD ( 1) C 5 - C 6 /142. BD*( 1) C 4 - C 5 2.51 1.25 0.050 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 4 - B 10 2.25 1.16 0.046 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 5 - H 9 0.88 1.16 0.029 13. BD ( 1) C 5 - C 6 /147. BD*( 1) C 6 - B 16 2.77 1.16 0.051 14. BD ( 1) C 5 - H 9 / 64. RY*( 1) C 4 1.21 1.86 0.043 14. BD ( 1) C 5 - H 9 / 84. RY*( 1) C 6 1.21 1.86 0.043 14. BD ( 1) C 5 - H 9 /134. BD*( 1) C 1 - C 6 3.84 1.08 0.058 14. BD ( 1) C 5 - H 9 /140. BD*( 1) C 3 - C 4 3.84 1.08 0.058 14. BD ( 1) C 5 - H 9 /142. BD*( 1) C 4 - C 5 0.79 1.08 0.026 14. BD ( 1) C 5 - H 9 /145. BD*( 1) C 5 - C 6 0.79 1.08 0.026 15. BD ( 1) C 6 - B 16 / 34. RY*( 1) C 1 1.72 1.87 0.051 15. BD ( 1) C 6 - B 16 / 74. RY*( 1) C 5 1.72 1.87 0.051 15. BD ( 1) C 6 - B 16 /133. BD*( 1) C 1 - C 2 3.66 1.10 0.057 15. BD ( 1) C 6 - B 16 /134. BD*( 1) C 1 - C 6 3.58 1.10 0.056 15. BD ( 1) C 6 - B 16 /142. BD*( 1) C 4 - C 5 3.67 1.10 0.057 15. BD ( 1) C 6 - B 16 /145. BD*( 1) C 5 - C 6 3.58 1.10 0.056 16. BD ( 1) B 10 - H 11 / 65. RY*( 2) C 4 0.63 1.56 0.028 16. BD ( 1) B 10 - H 11 /140. BD*( 1) C 3 - C 4 3.95 0.97 0.055 17. BD ( 1) B 10 - H 12 / 65. RY*( 2) C 4 0.63 1.56 0.028 17. BD ( 1) B 10 - H 12 /142. BD*( 1) C 4 - C 5 3.95 0.97 0.055 18. BD ( 1) B 13 - H 14 / 45. RY*( 2) C 2 0.63 1.56 0.028 18. BD ( 1) B 13 - H 14 /137. BD*( 1) C 2 - C 3 3.95 0.97 0.055 19. BD ( 1) B 13 - H 15 / 45. RY*( 2) C 2 0.63 1.56 0.028 19. BD ( 1) B 13 - H 15 /133. BD*( 1) C 1 - C 2 3.95 0.97 0.055 20. BD ( 1) B 16 - H 17 / 85. RY*( 2) C 6 0.63 1.56 0.028 20. BD ( 1) B 16 - H 17 /134. BD*( 1) C 1 - C 6 3.95 0.97 0.055 21. BD ( 1) B 16 - H 18 / 85. RY*( 2) C 6 0.63 1.56 0.028 21. BD ( 1) B 16 - H 18 /145. BD*( 1) C 5 - C 6 3.95 0.97 0.055 22. CR ( 1) C 1 / 45. RY*( 2) C 2 1.43 11.21 0.113 22. CR ( 1) C 1 / 85. RY*( 2) C 6 1.43 11.21 0.113 22. CR ( 1) C 1 /137. BD*( 1) C 2 - C 3 0.68 10.62 0.076 22. CR ( 1) C 1 /139. BD*( 1) C 2 - B 13 0.98 10.53 0.091 22. CR ( 1) C 1 /145. BD*( 1) C 5 - C 6 0.68 10.62 0.076 22. CR ( 1) C 1 /147. BD*( 1) C 6 - B 16 0.98 10.53 0.091 23. CR ( 1) C 2 / 35. RY*( 2) C 1 1.37 10.88 0.109 23. CR ( 1) C 2 / 55. RY*( 2) C 3 1.37 10.88 0.109 23. CR ( 1) C 2 /110. RY*( 2) B 13 1.49 10.53 0.112 23. CR ( 1) C 2 /134. BD*( 1) C 1 - C 6 0.83 10.59 0.084 23. CR ( 1) C 2 /136. BD*( 1) C 1 - H 7 0.54 10.50 0.068 23. CR ( 1) C 2 /140. BD*( 1) C 3 - C 4 0.83 10.59 0.084 23. CR ( 1) C 2 /141. BD*( 1) C 3 - H 8 0.54 10.50 0.068 24. CR ( 1) C 3 / 45. RY*( 2) C 2 1.43 11.21 0.113 24. CR ( 1) C 3 / 65. RY*( 2) C 4 1.43 11.21 0.113 24. CR ( 1) C 3 /133. BD*( 1) C 1 - C 2 0.68 10.62 0.076 24. CR ( 1) C 3 /139. BD*( 1) C 2 - B 13 0.98 10.53 0.091 24. CR ( 1) C 3 /142. BD*( 1) C 4 - C 5 0.68 10.62 0.076 24. CR ( 1) C 3 /144. BD*( 1) C 4 - B 10 0.98 10.53 0.091 25. CR ( 1) C 4 / 55. RY*( 2) C 3 1.37 10.88 0.109 25. CR ( 1) C 4 / 75. RY*( 2) C 5 1.37 10.88 0.109 25. CR ( 1) C 4 / 98. RY*( 2) B 10 1.49 10.53 0.112 25. CR ( 1) C 4 /137. BD*( 1) C 2 - C 3 0.83 10.59 0.084 25. CR ( 1) C 4 /141. BD*( 1) C 3 - H 8 0.54 10.50 0.068 25. CR ( 1) C 4 /145. BD*( 1) C 5 - C 6 0.83 10.59 0.084 25. CR ( 1) C 4 /146. BD*( 1) C 5 - H 9 0.54 10.50 0.068 26. CR ( 1) C 5 / 65. RY*( 2) C 4 1.43 11.21 0.113 26. CR ( 1) C 5 / 85. RY*( 2) C 6 1.43 11.21 0.113 26. CR ( 1) C 5 /134. BD*( 1) C 1 - C 6 0.68 10.62 0.076 26. CR ( 1) C 5 /140. BD*( 1) C 3 - C 4 0.68 10.62 0.076 26. CR ( 1) C 5 /144. BD*( 1) C 4 - B 10 0.98 10.53 0.091 26. CR ( 1) C 5 /147. BD*( 1) C 6 - B 16 0.98 10.53 0.091 27. CR ( 1) C 6 / 35. RY*( 2) C 1 1.37 10.88 0.109 27. CR ( 1) C 6 / 75. RY*( 2) C 5 1.37 10.88 0.109 27. CR ( 1) C 6 /122. RY*( 2) B 16 1.49 10.53 0.112 27. CR ( 1) C 6 /133. BD*( 1) C 1 - C 2 0.83 10.59 0.084 27. CR ( 1) C 6 /136. BD*( 1) C 1 - H 7 0.54 10.50 0.068 27. CR ( 1) C 6 /142. BD*( 1) C 4 - C 5 0.83 10.59 0.084 27. CR ( 1) C 6 /146. BD*( 1) C 5 - H 9 0.54 10.50 0.068 28. CR ( 1) B 10 / 64. RY*( 1) C 4 0.66 7.99 0.065 28. CR ( 1) B 10 /107. RY*( 1) H 11 0.54 7.40 0.056 28. CR ( 1) B 10 /108. RY*( 1) H 12 0.54 7.40 0.056 28. CR ( 1) B 10 /140. BD*( 1) C 3 - C 4 1.03 7.21 0.077 28. CR ( 1) B 10 /142. BD*( 1) C 4 - C 5 1.03 7.21 0.077 29. CR ( 1) B 13 / 44. RY*( 1) C 2 0.66 7.99 0.065 29. CR ( 1) B 13 /119. RY*( 1) H 14 0.54 7.40 0.056 29. CR ( 1) B 13 /120. RY*( 1) H 15 0.54 7.40 0.056 29. CR ( 1) B 13 /133. BD*( 1) C 1 - C 2 1.03 7.21 0.077 29. CR ( 1) B 13 /137. BD*( 1) C 2 - C 3 1.03 7.21 0.077 30. CR ( 1) B 16 / 84. RY*( 1) C 6 0.66 7.99 0.065 30. CR ( 1) B 16 /131. RY*( 1) H 17 0.54 7.40 0.056 30. CR ( 1) B 16 /132. RY*( 1) H 18 0.54 7.40 0.056 30. CR ( 1) B 16 /134. BD*( 1) C 1 - C 6 1.03 7.21 0.077 30. CR ( 1) B 16 /145. BD*( 1) C 5 - C 6 1.03 7.21 0.077 31. LP*( 1) B 10 /100. RY*( 4) B 10 1.17 0.47 0.082 31. LP*( 1) B 10 /143. BD*( 2) C 4 - C 5 34.39 0.04 0.072 32. LP*( 1) B 13 /112. RY*( 4) B 13 1.17 0.47 0.082 32. LP*( 1) B 13 /138. BD*( 2) C 2 - C 3 34.39 0.04 0.072 33. LP*( 1) B 16 /124. RY*( 4) B 16 1.17 0.47 0.082 33. LP*( 1) B 16 /135. BD*( 2) C 1 - C 6 34.39 0.04 0.072 135. BD*( 2) C 1 - C 6 / 38. RY*( 5) C 1 1.80 0.73 0.084 135. BD*( 2) C 1 - C 6 / 88. RY*( 5) C 6 0.83 0.92 0.064 138. BD*( 2) C 2 - C 3 / 48. RY*( 5) C 2 0.84 0.92 0.064 138. BD*( 2) C 2 - C 3 / 58. RY*( 5) C 3 1.80 0.73 0.084 143. BD*( 2) C 4 - C 5 / 68. RY*( 5) C 4 0.83 0.92 0.064 143. BD*( 2) C 4 - C 5 / 78. RY*( 5) C 5 1.80 0.73 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H9B3) 1. BD ( 1) C 1 - C 2 1.97972 -0.69811 137(g),139(g),134(g),147(v) 141(v),85(v),84(v),136(g) 55(v),109(v),54(v) 2. BD ( 1) C 1 - C 6 1.97972 -0.69813 145(g),147(g),133(g),139(v) 146(v),45(v),44(v),136(g) 75(v),121(v),74(v) 3. BD ( 2) C 1 - C 6 1.56799 -0.25337 33(v),143(v),138(v),135(g) 78(v),48(v),124(v) 4. BD ( 1) C 1 - H 7 1.98383 -0.53146 145(v),137(v),44(v),84(v) 133(g),134(g) 5. BD ( 1) C 2 - C 3 1.97972 -0.69810 133(g),139(g),140(g),144(v) 136(v),65(v),64(v),141(g) 35(v),109(v),34(v) 6. BD ( 2) C 2 - C 3 1.56797 -0.25337 32(v),135(v),143(v),138(g) 38(v),68(v),112(v) 7. BD ( 1) C 2 - B 13 1.97382 -0.55374 140(v),134(v),137(g),133(g) 54(v),34(v) 8. BD ( 1) C 3 - C 4 1.97971 -0.69813 142(g),144(g),137(g),139(v) 146(v),45(v),44(v),141(g) 75(v),97(v),74(v) 9. BD ( 1) C 3 - H 8 1.98383 -0.53145 133(v),142(v),44(v),64(v) 140(g),137(g) 10. BD ( 1) C 4 - C 5 1.97971 -0.69812 140(g),144(g),145(g),147(v) 141(v),85(v),84(v),146(g) 55(v),97(v),54(v) 11. BD ( 2) C 4 - C 5 1.56797 -0.25337 31(v),138(v),135(v),143(g) 58(v),88(v),100(v) 12. BD ( 1) C 4 - B 10 1.97382 -0.55376 145(v),137(v),140(g),142(g) 74(v),54(v) 13. BD ( 1) C 5 - C 6 1.97971 -0.69809 134(g),147(g),142(g),144(v) 136(v),65(v),64(v),146(g) 35(v),121(v),34(v) 14. BD ( 1) C 5 - H 9 1.98383 -0.53146 134(v),140(v),64(v),84(v) 142(g),145(g) 15. BD ( 1) C 6 - B 16 1.97382 -0.55375 142(v),133(v),134(g),145(g) 34(v),74(v) 16. BD ( 1) B 10 - H 11 1.99087 -0.41716 140(v),65(v) 17. BD ( 1) B 10 - H 12 1.99087 -0.41717 142(v),65(v) 18. BD ( 1) B 13 - H 14 1.99087 -0.41717 137(v),45(v) 19. BD ( 1) B 13 - H 15 1.99087 -0.41716 133(v),45(v) 20. BD ( 1) B 16 - H 17 1.99087 -0.41715 134(v),85(v) 21. BD ( 1) B 16 - H 18 1.99087 -0.41717 145(v),85(v) 22. CR ( 1) C 1 1.99909 -10.07241 85(v),45(v),147(v),139(v) 137(v),145(v) 23. CR ( 1) C 2 1.99904 -10.03428 110(v),55(v),35(v),140(v) 134(v),136(v),141(v) 24. CR ( 1) C 3 1.99909 -10.07242 45(v),65(v),144(v),139(v) 133(v),142(v) 25. CR ( 1) C 4 1.99904 -10.03428 98(v),75(v),55(v),137(v) 145(v),141(v),146(v) 26. CR ( 1) C 5 1.99909 -10.07241 65(v),85(v),144(v),147(v) 134(v),140(v) 27. CR ( 1) C 6 1.99904 -10.03427 122(v),35(v),75(v),142(v) 133(v),136(v),146(v) 28. CR ( 1) B 10 1.99939 -6.66050 140(v),142(v),64(v),108(v) 107(v) 29. CR ( 1) B 13 1.99939 -6.66049 137(v),133(v),44(v),119(v) 120(v) 30. CR ( 1) B 16 1.99939 -6.66048 134(v),145(v),84(v),132(v) 131(v) 31. LP*( 1) B 10 0.13059 -0.02389 143(v),33(r),32(r),100(g) 32. LP*( 1) B 13 0.13061 -0.02389 138(v),31(r),33(r),112(g) 33. LP*( 1) B 16 0.13060 -0.02388 135(v),31(r),32(r),124(g) 34. RY*( 1) C 1 0.00621 1.31165 35. RY*( 2) C 1 0.00195 0.84663 36. RY*( 3) C 1 0.00070 1.91906 37. RY*( 4) C 1 0.00030 1.15498 38. RY*( 5) C 1 0.00027 0.74806 39. RY*( 6) C 1 0.00014 2.29182 40. RY*( 7) C 1 0.00006 3.66166 41. RY*( 8) C 1 0.00001 2.60356 42. RY*( 9) C 1 0.00001 2.29132 43. RY*( 10) C 1 0.00000 1.63045 44. RY*( 1) C 2 0.00527 1.33268 45. RY*( 2) C 2 0.00352 1.13905 46. RY*( 3) C 2 0.00038 1.89020 47. RY*( 4) C 2 0.00032 1.21696 48. RY*( 5) C 2 0.00029 0.93785 49. RY*( 6) C 2 0.00019 2.40737 50. RY*( 7) C 2 0.00009 2.68540 51. RY*( 8) C 2 0.00001 3.75639 52. RY*( 9) C 2 0.00000 1.67498 53. RY*( 10) C 2 0.00001 2.33059 54. RY*( 1) C 3 0.00621 1.31163 55. RY*( 2) C 3 0.00195 0.84669 56. RY*( 3) C 3 0.00070 1.91908 57. RY*( 4) C 3 0.00030 1.15495 58. RY*( 5) C 3 0.00027 0.74811 59. RY*( 6) C 3 0.00014 2.29173 60. RY*( 7) C 3 0.00006 3.66171 61. RY*( 8) C 3 0.00001 2.30864 62. RY*( 9) C 3 0.00001 2.58621 63. RY*( 10) C 3 0.00000 1.63037 64. RY*( 1) C 4 0.00527 1.33272 65. RY*( 2) C 4 0.00353 1.13903 66. RY*( 3) C 4 0.00038 1.88986 67. RY*( 4) C 4 0.00032 1.21716 68. RY*( 5) C 4 0.00029 0.93814 69. RY*( 6) C 4 0.00019 2.40741 70. RY*( 7) C 4 0.00009 2.68522 71. RY*( 8) C 4 0.00001 3.75723 72. RY*( 9) C 4 0.00000 1.67503 73. RY*( 10) C 4 0.00001 2.32970 74. RY*( 1) C 5 0.00621 1.31160 75. RY*( 2) C 5 0.00195 0.84684 76. RY*( 3) C 5 0.00070 1.91905 77. RY*( 4) C 5 0.00030 1.15474 78. RY*( 5) C 5 0.00027 0.74813 79. RY*( 6) C 5 0.00014 2.29172 80. RY*( 7) C 5 0.00006 3.66150 81. RY*( 8) C 5 0.00001 2.59793 82. RY*( 9) C 5 0.00001 2.29735 83. RY*( 10) C 5 0.00000 1.63037 84. RY*( 1) C 6 0.00527 1.33270 85. RY*( 2) C 6 0.00353 1.13913 86. RY*( 3) C 6 0.00038 1.88990 87. RY*( 4) C 6 0.00032 1.21699 88. RY*( 5) C 6 0.00029 0.93819 89. RY*( 6) C 6 0.00019 2.40736 90. RY*( 7) C 6 0.00009 2.68554 91. RY*( 8) C 6 0.00001 3.75624 92. RY*( 9) C 6 0.00000 1.67497 93. RY*( 10) C 6 0.00001 2.33059 94. RY*( 1) H 7 0.00137 0.59137 95. RY*( 1) H 8 0.00137 0.59141 96. RY*( 1) H 9 0.00137 0.59144 97. RY*( 1) B 10 0.00273 0.69755 98. RY*( 2) B 10 0.00064 0.49953 99. RY*( 3) B 10 0.00015 1.23651 100. RY*( 4) B 10 0.00006 0.44602 101. RY*( 5) B 10 0.00003 2.17735 102. RY*( 6) B 10 0.00000 2.23100 103. RY*( 7) B 10 0.00001 1.34827 104. RY*( 8) B 10 0.00001 1.36723 105. RY*( 9) B 10 0.00001 1.77018 106. RY*( 10) B 10 0.00001 1.62819 107. RY*( 1) H 11 0.00025 0.73865 108. RY*( 1) H 12 0.00025 0.73860 109. RY*( 1) B 13 0.00273 0.69758 110. RY*( 2) B 13 0.00064 0.49953 111. RY*( 3) B 13 0.00015 1.23635 112. RY*( 4) B 13 0.00006 0.44603 113. RY*( 5) B 13 0.00001 2.70362 114. RY*( 6) B 13 0.00001 1.76573 115. RY*( 7) B 13 0.00002 1.26510 116. RY*( 8) B 13 0.00002 1.68437 117. RY*( 9) B 13 0.00000 1.45040 118. RY*( 10) B 13 0.00001 1.65319 119. RY*( 1) H 14 0.00025 0.73862 120. RY*( 1) H 15 0.00025 0.73863 121. RY*( 1) B 16 0.00273 0.69757 122. RY*( 2) B 16 0.00064 0.49954 123. RY*( 3) B 16 0.00015 1.23630 124. RY*( 4) B 16 0.00006 0.44602 125. RY*( 5) B 16 0.00001 2.71455 126. RY*( 6) B 16 0.00001 1.73099 127. RY*( 7) B 16 0.00002 1.26511 128. RY*( 8) B 16 0.00000 1.45041 129. RY*( 9) B 16 0.00001 1.70760 130. RY*( 10) B 16 0.00001 1.65388 131. RY*( 1) H 17 0.00025 0.73866 132. RY*( 1) H 18 0.00025 0.73861 133. BD*( 1) C 1 - C 2 0.02704 0.55085 134. BD*( 1) C 1 - C 6 0.02705 0.55087 135. BD*( 2) C 1 - C 6 0.29971 0.01718 143(v),138(v),33(v),38(g) 88(g) 136. BD*( 1) C 1 - H 7 0.01391 0.46413 137. BD*( 1) C 2 - C 3 0.02704 0.55082 138. BD*( 2) C 2 - C 3 0.29972 0.01717 143(v),135(v),32(v),58(g) 48(g) 139. BD*( 1) C 2 - B 13 0.01083 0.45728 140. BD*( 1) C 3 - C 4 0.02705 0.55085 141. BD*( 1) C 3 - H 8 0.01391 0.46412 142. BD*( 1) C 4 - C 5 0.02704 0.55085 143. BD*( 2) C 4 - C 5 0.29971 0.01717 138(v),135(v),31(v),78(g) 68(g) 144. BD*( 1) C 4 - B 10 0.01083 0.45729 145. BD*( 1) C 5 - C 6 0.02704 0.55081 146. BD*( 1) C 5 - H 9 0.01391 0.46415 147. BD*( 1) C 6 - B 16 0.01083 0.45731 148. BD*( 1) B 10 - H 11 0.00066 0.46234 149. BD*( 1) B 10 - H 12 0.00066 0.46236 150. BD*( 1) B 13 - H 14 0.00066 0.46239 151. BD*( 1) B 13 - H 15 0.00066 0.46234 152. BD*( 1) B 16 - H 17 0.00066 0.46235 153. BD*( 1) B 16 - H 18 0.00066 0.46240 ------------------------------- Total Lewis 58.39296 ( 97.3216%) Valence non-Lewis 1.53139 ( 2.5523%) Rydberg non-Lewis 0.07566 ( 0.1261%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 -0.0001 7.1510 9.3648 11.1507 Low frequencies --- 143.3248 178.2553 178.4371 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 -- 143.3230 178.2535 178.4356 Red. masses -- 3.2358 2.2686 2.2682 Frc consts -- 0.0392 0.0425 0.0426 IR Inten -- 1.5507 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 0.20 2 6 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.07 3 6 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 -0.01 4 6 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.08 5 6 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.18 6 6 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.01 7 1 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 0.37 8 1 0.00 0.00 0.08 0.00 0.00 0.42 0.00 0.00 -0.03 9 1 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.35 10 5 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 0.14 11 1 0.00 0.00 -0.36 0.00 0.00 -0.45 0.00 0.00 0.09 12 1 0.00 0.00 -0.36 0.00 0.00 0.20 0.00 0.00 0.41 13 5 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.13 14 1 0.00 0.00 -0.36 0.00 0.00 -0.45 0.00 0.00 -0.03 15 1 0.00 0.00 -0.36 0.00 0.00 0.14 0.00 0.00 -0.43 16 5 0.00 0.00 -0.21 0.00 0.00 0.15 0.00 0.00 -0.01 17 1 0.00 0.00 -0.36 0.00 0.00 0.26 0.00 0.00 -0.38 18 1 0.00 0.00 -0.36 0.00 0.00 0.30 0.00 0.00 0.34 4 5 6 A A A Frequencies -- 238.6799 239.0967 303.4535 Red. masses -- 2.3232 2.3272 1.0089 Frc consts -- 0.0780 0.0784 0.0547 IR Inten -- 1.6750 1.6893 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.01 0.07 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 5 6 0.08 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.01 7 1 0.07 0.02 0.00 0.01 0.07 0.00 0.00 0.00 0.00 8 1 0.06 0.00 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 9 1 0.08 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 10 5 -0.11 0.15 0.00 0.17 -0.09 0.00 0.00 0.00 0.00 11 1 -0.06 0.39 0.00 0.12 -0.34 0.00 0.00 0.00 -0.43 12 1 -0.34 0.08 0.00 0.40 -0.02 0.00 0.00 0.00 0.44 13 5 0.04 -0.08 0.00 -0.07 -0.24 0.00 0.00 0.00 0.00 14 1 0.11 -0.14 0.00 0.18 -0.47 0.00 0.00 0.00 0.38 15 1 -0.05 -0.11 0.00 -0.38 -0.35 0.00 0.00 0.00 -0.37 16 5 -0.24 -0.09 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 17 1 -0.31 -0.42 0.00 -0.10 -0.05 0.00 0.00 0.00 0.41 18 1 -0.49 0.13 0.00 -0.14 0.09 0.00 0.00 0.00 -0.42 7 8 9 A A A Frequencies -- 313.0808 314.2277 380.7725 Red. masses -- 1.3005 1.2952 2.1735 Frc consts -- 0.0751 0.0753 0.1857 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.09 0.08 0.00 2 6 0.00 0.00 0.12 0.00 0.00 -0.01 0.03 0.12 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.04 0.12 0.04 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.11 0.09 -0.08 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.03 -0.12 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.10 -0.12 -0.04 0.00 7 1 0.00 0.00 0.02 0.00 0.00 -0.04 -0.18 0.16 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.04 0.23 0.07 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 -0.23 0.00 10 5 0.00 0.00 0.01 0.00 0.00 -0.03 -0.06 0.05 0.00 11 1 0.00 0.00 0.54 0.00 0.00 0.11 0.00 0.35 0.00 12 1 0.00 0.00 -0.43 0.00 0.00 -0.33 -0.34 -0.04 0.00 13 5 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.08 0.00 14 1 0.00 0.00 -0.08 0.00 0.00 0.59 0.21 -0.28 0.00 15 1 0.00 0.00 -0.17 0.00 0.00 -0.57 -0.30 -0.17 0.00 16 5 0.00 0.00 0.02 0.00 0.00 0.02 0.07 0.02 0.00 17 1 0.00 0.00 0.54 0.00 0.00 -0.18 0.14 0.32 0.00 18 1 0.00 0.00 -0.41 0.00 0.00 0.38 0.30 -0.17 0.00 10 11 12 A A A Frequencies -- 492.7889 493.6153 512.4317 Red. masses -- 2.8489 2.8553 5.3124 Frc consts -- 0.4076 0.4099 0.8219 IR Inten -- 0.0000 0.0000 11.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.13 0.14 0.13 0.00 2 6 0.00 0.00 0.29 0.00 0.00 -0.04 0.10 0.17 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.15 -0.09 0.27 0.00 4 6 0.00 0.00 -0.18 0.00 0.00 -0.23 -0.19 0.00 0.00 5 6 0.00 0.00 0.16 0.00 0.00 -0.02 -0.09 0.00 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 0.27 0.10 -0.17 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 -0.42 0.00 0.26 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 0.49 -0.04 0.29 0.00 9 1 0.00 0.00 0.53 0.00 0.00 -0.07 -0.04 0.24 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.14 0.00 11 1 0.00 0.00 -0.11 0.00 0.00 0.35 -0.20 -0.23 0.00 12 1 0.00 0.00 0.37 0.00 0.00 -0.02 -0.10 -0.12 0.00 13 5 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.03 0.00 14 1 0.00 0.00 -0.17 0.00 0.00 0.33 0.20 -0.05 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.28 0.00 -0.01 0.00 16 5 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.30 0.00 17 1 0.00 0.00 -0.20 0.00 0.00 -0.31 0.10 -0.34 0.00 18 1 0.00 0.00 0.36 0.00 0.00 -0.08 0.10 -0.30 0.00 13 14 15 A A A Frequencies -- 512.6947 592.3222 717.2750 Red. masses -- 5.3207 4.3393 2.1385 Frc consts -- 0.8240 0.8970 0.6482 IR Inten -- 11.1434 0.0000 4.4702 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.17 0.00 0.01 0.01 0.00 0.00 0.00 -0.11 2 6 -0.17 0.10 0.00 0.13 -0.03 0.00 0.00 0.00 0.15 3 6 0.00 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 -0.11 4 6 0.00 -0.19 0.00 -0.09 -0.10 0.00 0.00 0.00 0.15 5 6 0.27 -0.07 0.00 -0.02 0.00 0.00 0.00 0.00 -0.11 6 6 0.17 0.10 0.00 -0.04 0.13 0.00 0.00 0.00 0.15 7 1 0.26 0.06 0.00 0.02 0.02 0.00 0.00 0.00 -0.54 8 1 0.24 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.54 9 1 0.29 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.54 10 5 -0.14 -0.20 0.00 -0.20 -0.22 0.00 0.00 0.00 0.01 11 1 -0.12 -0.13 0.00 -0.21 -0.26 0.00 0.00 0.00 -0.06 12 1 -0.23 -0.23 0.00 -0.23 -0.24 0.00 0.00 0.00 -0.06 13 5 -0.30 0.08 0.00 0.29 -0.06 0.00 0.00 0.00 0.01 14 1 -0.29 0.06 0.00 0.32 -0.08 0.00 0.00 0.00 -0.06 15 1 -0.35 0.06 0.00 0.33 -0.06 0.00 0.00 0.00 -0.06 16 5 0.02 0.08 0.00 -0.09 0.29 0.00 0.00 0.00 0.01 17 1 0.00 -0.03 0.00 -0.09 0.32 0.00 0.00 0.00 -0.06 18 1 -0.06 0.16 0.00 -0.12 0.31 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 842.8007 843.8998 899.1457 Red. masses -- 1.4807 1.4805 1.4816 Frc consts -- 0.6197 0.6212 0.7057 IR Inten -- 6.9258 7.0910 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.07 -0.04 0.00 0.05 -0.04 0.00 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 -0.02 -0.04 0.00 0.04 -0.09 0.00 -0.06 -0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 5 6 0.09 -0.03 0.00 0.03 0.03 0.00 0.01 0.06 0.00 6 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 7 1 0.03 0.07 0.00 -0.07 -0.04 0.00 0.10 -0.09 0.00 8 1 -0.03 -0.04 0.00 0.04 -0.09 0.00 -0.13 -0.04 0.00 9 1 0.10 -0.03 0.00 0.03 0.03 0.00 0.03 0.14 0.00 10 5 -0.05 0.08 0.00 -0.09 0.04 0.00 0.08 -0.07 0.00 11 1 -0.13 -0.34 0.00 -0.17 -0.39 0.00 0.16 0.35 0.00 12 1 0.38 0.22 0.00 0.30 0.16 0.00 -0.33 -0.20 0.00 13 5 0.03 -0.04 0.00 0.03 0.12 0.00 0.02 0.10 0.00 14 1 -0.05 0.04 0.00 0.47 -0.28 0.00 0.34 -0.19 0.00 15 1 0.18 0.01 0.00 -0.52 -0.07 0.00 -0.39 -0.04 0.00 16 5 -0.12 -0.05 0.00 0.05 -0.02 0.00 -0.10 -0.03 0.00 17 1 0.01 0.52 0.00 0.01 -0.22 0.00 0.00 0.38 0.00 18 1 0.33 -0.44 0.00 -0.08 0.08 0.00 0.22 -0.31 0.00 19 20 21 A A A Frequencies -- 937.0963 982.6435 982.7239 Red. masses -- 1.5035 3.2024 3.1944 Frc consts -- 0.7779 1.8219 1.8176 IR Inten -- 81.9971 25.1134 25.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.05 -0.18 0.00 -0.19 0.05 0.00 2 6 0.00 0.00 0.05 0.14 -0.02 0.00 -0.04 0.03 0.00 3 6 0.00 0.00 -0.10 0.21 0.10 0.00 0.08 -0.11 0.00 4 6 0.00 0.00 0.05 0.09 0.08 0.00 0.06 0.08 0.00 5 6 0.00 0.00 -0.10 -0.11 0.10 0.00 0.09 0.21 0.00 6 6 0.00 0.00 0.05 0.03 -0.02 0.00 -0.04 0.14 0.00 7 1 0.00 0.00 0.47 0.10 -0.22 0.00 -0.24 0.10 0.00 8 1 0.00 0.00 0.47 0.30 0.13 0.00 0.10 -0.10 0.00 9 1 0.00 0.00 0.48 -0.10 0.13 0.00 0.11 0.30 0.00 10 5 0.00 0.00 0.05 -0.13 -0.06 0.00 -0.03 -0.13 0.00 11 1 0.00 0.00 -0.22 -0.21 -0.39 0.00 -0.02 -0.03 0.00 12 1 0.00 0.00 -0.22 -0.08 -0.06 0.00 -0.36 -0.25 0.00 13 5 0.00 0.00 0.05 -0.17 0.01 0.00 0.04 -0.09 0.00 14 1 0.00 0.00 -0.22 -0.39 0.18 0.00 -0.12 0.07 0.00 15 1 0.00 0.00 -0.22 -0.25 0.00 0.00 0.37 0.01 0.00 16 5 0.00 0.00 0.05 -0.09 0.01 0.00 0.04 -0.17 0.00 17 1 0.00 0.00 -0.22 -0.02 0.33 0.00 0.03 -0.30 0.00 18 1 0.00 0.00 -0.22 0.10 -0.16 0.00 0.21 -0.35 0.00 22 23 24 A A A Frequencies -- 995.3459 995.7217 1012.1830 Red. masses -- 1.3530 1.3521 6.2955 Frc consts -- 0.7898 0.7898 3.8001 IR Inten -- 0.0082 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.09 -0.27 -0.30 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.12 -0.12 0.38 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.02 0.39 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 -0.44 0.00 0.00 -0.52 -0.28 -0.31 0.00 8 1 0.00 0.00 -0.24 0.00 0.00 0.63 -0.13 0.39 0.00 9 1 0.00 0.00 0.67 0.00 0.00 -0.11 0.41 -0.08 0.00 10 5 0.00 0.00 0.05 0.00 0.00 0.06 -0.02 -0.02 0.00 11 1 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.02 0.00 12 1 0.00 0.00 -0.19 0.00 0.00 -0.24 0.02 0.00 0.00 13 5 0.00 0.00 -0.08 0.00 0.00 0.01 0.02 -0.01 0.00 14 1 0.00 0.00 0.30 0.00 0.00 -0.05 -0.01 0.02 0.00 15 1 0.00 0.00 0.30 0.00 0.00 -0.06 -0.02 -0.02 0.00 16 5 0.00 0.00 0.03 0.00 0.00 -0.07 -0.01 0.02 0.00 17 1 0.00 0.00 -0.10 0.00 0.00 0.29 -0.01 -0.02 0.00 18 1 0.00 0.00 -0.10 0.00 0.00 0.29 0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 1031.7679 1031.9770 1037.1270 Red. masses -- 1.4862 1.4860 1.5564 Frc consts -- 0.9321 0.9324 0.9864 IR Inten -- 0.1039 0.0288 86.6458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 2 6 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.06 5 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.05 6 6 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.06 7 1 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 0.24 8 1 0.00 0.00 -0.06 0.00 0.00 -0.42 0.00 0.00 0.25 9 1 0.00 0.00 0.40 0.00 0.00 0.15 0.00 0.00 0.21 10 5 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.10 11 1 0.00 0.00 0.38 0.00 0.00 -0.30 0.00 0.00 0.35 12 1 0.00 0.00 0.38 0.00 0.00 -0.30 0.00 0.00 0.35 13 5 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 -0.11 14 1 0.00 0.00 -0.44 0.00 0.00 -0.16 0.00 0.00 0.38 15 1 0.00 0.00 -0.44 0.00 0.00 -0.16 0.00 0.00 0.38 16 5 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.10 17 1 0.00 0.00 0.10 0.00 0.00 0.47 0.00 0.00 0.35 18 1 0.00 0.00 0.09 0.00 0.00 0.48 0.00 0.00 0.35 28 29 30 A A A Frequencies -- 1192.5188 1194.4016 1220.4150 Red. masses -- 1.3648 1.3659 1.3465 Frc consts -- 1.1436 1.1481 1.1816 IR Inten -- 20.1668 19.9470 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 2 6 0.03 0.02 0.00 -0.11 0.03 0.00 0.10 -0.02 0.00 3 6 0.03 -0.05 0.00 0.04 0.03 0.00 0.00 -0.01 0.00 4 6 -0.07 -0.05 0.00 -0.04 -0.08 0.00 -0.07 -0.07 0.00 5 6 0.02 0.04 0.00 -0.05 0.02 0.00 -0.01 0.00 0.00 6 6 0.05 -0.11 0.00 0.02 0.04 0.00 -0.03 0.09 0.00 7 1 -0.36 0.26 0.00 0.32 -0.34 0.00 0.00 0.02 0.00 8 1 0.19 0.00 0.00 0.57 0.21 0.00 -0.01 -0.02 0.00 9 1 0.14 0.61 0.00 -0.03 0.16 0.00 -0.01 0.01 0.00 10 5 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 11 1 0.07 0.25 0.00 0.04 0.21 0.00 0.08 0.39 0.00 12 1 0.20 0.07 0.00 0.25 0.10 0.00 0.38 0.12 0.00 13 5 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 14 1 -0.09 0.06 0.00 0.24 -0.20 0.00 -0.30 0.28 0.00 15 1 -0.03 -0.02 0.00 0.32 0.09 0.00 -0.39 -0.13 0.00 16 5 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 17 1 0.06 0.34 0.00 -0.02 -0.07 0.00 -0.09 -0.38 0.00 18 1 -0.23 0.22 0.00 0.10 -0.11 0.00 0.30 -0.26 0.00 31 32 33 A A A Frequencies -- 1281.0054 1281.9050 1320.6329 Red. masses -- 1.4038 1.4062 2.4582 Frc consts -- 1.3573 1.3615 2.5259 IR Inten -- 208.8247 209.9786 0.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.05 0.00 2 6 0.02 0.00 0.00 -0.07 0.02 0.00 0.04 0.19 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.00 4 6 -0.04 -0.04 0.00 -0.03 -0.04 0.00 0.14 -0.13 0.00 5 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.02 0.08 0.00 6 6 0.02 -0.07 0.00 0.00 0.02 0.00 -0.18 -0.06 0.00 7 1 -0.17 0.15 0.00 0.19 -0.17 0.00 0.39 -0.35 0.00 8 1 0.09 0.02 0.00 0.30 0.10 0.00 -0.50 -0.16 0.00 9 1 0.07 0.33 0.00 0.01 0.08 0.00 0.11 0.51 0.00 10 5 0.07 0.08 0.00 0.07 0.07 0.00 -0.02 0.02 0.00 11 1 -0.02 -0.37 0.00 -0.02 -0.35 0.00 -0.03 -0.07 0.00 12 1 -0.37 -0.06 0.00 -0.35 -0.06 0.00 0.08 0.04 0.00 13 5 -0.03 0.01 0.00 0.14 -0.03 0.00 -0.01 -0.03 0.00 14 1 0.07 -0.09 0.00 -0.32 0.39 0.00 -0.07 0.03 0.00 15 1 0.11 0.05 0.00 -0.45 -0.22 0.00 0.09 0.01 0.00 16 5 -0.04 0.13 0.00 0.01 -0.04 0.00 0.03 0.01 0.00 17 1 -0.17 -0.46 0.00 0.05 0.14 0.00 0.00 -0.08 0.00 18 1 0.41 -0.27 0.00 -0.12 0.08 0.00 -0.05 0.07 0.00 34 35 36 A A A Frequencies -- 1355.4432 1358.5868 1431.2051 Red. masses -- 1.8468 4.1193 3.4861 Frc consts -- 1.9991 4.4797 4.2073 IR Inten -- 0.0270 0.0007 8.8986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.00 0.01 -0.02 0.00 -0.06 -0.09 0.00 2 6 0.01 -0.07 0.00 0.25 -0.04 0.00 -0.09 0.08 0.00 3 6 0.14 0.05 0.00 -0.02 0.00 0.00 0.00 0.06 0.00 4 6 -0.06 0.03 0.00 -0.17 -0.20 0.00 0.14 -0.22 0.00 5 6 -0.03 -0.14 0.00 0.01 0.02 0.00 -0.16 0.04 0.00 6 6 0.05 0.04 0.00 -0.09 0.24 0.00 0.28 0.13 0.00 7 1 0.41 -0.37 0.00 -0.07 0.07 0.00 -0.45 0.25 0.00 8 1 -0.53 -0.17 0.00 0.09 0.02 0.00 -0.62 -0.14 0.00 9 1 0.11 0.54 0.00 -0.02 -0.09 0.00 -0.20 -0.07 0.00 10 5 0.01 0.01 0.00 0.12 0.13 0.00 -0.01 0.05 0.00 11 1 0.01 0.00 0.00 0.04 -0.34 0.00 -0.03 -0.11 0.00 12 1 -0.04 -0.01 0.00 -0.34 0.00 0.00 0.07 0.07 0.00 13 5 -0.01 0.01 0.00 -0.17 0.04 0.00 0.04 -0.02 0.00 14 1 0.04 -0.03 0.00 0.16 -0.29 0.00 -0.02 0.04 0.00 15 1 0.00 0.02 0.00 0.28 0.20 0.00 0.01 -0.03 0.00 16 5 0.00 -0.01 0.00 0.05 -0.16 0.00 -0.04 -0.03 0.00 17 1 0.01 0.04 0.00 0.17 0.29 0.00 0.01 0.13 0.00 18 1 -0.02 -0.01 0.00 -0.31 0.14 0.00 0.06 -0.11 0.00 37 38 39 A A A Frequencies -- 1431.4849 1619.7813 1620.1729 Red. masses -- 3.4891 4.5404 4.5009 Frc consts -- 4.2124 7.0187 6.9610 IR Inten -- 8.6006 182.9737 182.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.00 -0.12 0.18 0.00 0.23 -0.15 0.00 2 6 0.09 0.31 0.00 0.00 -0.18 0.00 -0.24 0.03 0.00 3 6 0.05 -0.15 0.00 0.10 0.10 0.00 0.31 0.07 0.00 4 6 -0.21 0.08 0.00 -0.05 -0.22 0.00 -0.20 -0.02 0.00 5 6 0.03 0.01 0.00 0.06 0.33 0.00 0.08 0.03 0.00 6 6 0.14 -0.06 0.00 0.01 -0.24 0.00 -0.18 0.04 0.00 7 1 0.23 -0.40 0.00 0.34 -0.23 0.00 -0.36 0.38 0.00 8 1 -0.17 -0.24 0.00 -0.26 -0.02 0.00 -0.58 -0.22 0.00 9 1 -0.10 -0.64 0.00 -0.14 -0.64 0.00 0.05 -0.10 0.00 10 5 0.05 0.01 0.00 0.02 0.04 0.00 0.03 0.02 0.00 11 1 0.05 0.06 0.00 0.01 -0.04 0.00 0.03 0.02 0.00 12 1 -0.10 -0.03 0.00 0.01 0.04 0.00 -0.04 -0.01 0.00 13 5 -0.02 -0.04 0.00 0.00 0.01 0.00 0.05 -0.01 0.00 14 1 -0.12 0.06 0.00 0.04 -0.02 0.00 0.02 0.03 0.00 15 1 0.14 0.02 0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 16 5 -0.03 0.04 0.00 -0.01 0.05 0.00 0.02 -0.01 0.00 17 1 -0.03 0.03 0.00 -0.03 -0.02 0.00 0.02 -0.04 0.00 18 1 0.06 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 40 41 42 A A A Frequencies -- 2611.6643 2611.8356 2616.9853 Red. masses -- 1.0543 1.0544 1.0561 Frc consts -- 4.2370 4.2377 4.2615 IR Inten -- 275.6583 277.9787 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 5 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 11 1 0.54 -0.12 0.00 0.18 -0.04 0.00 0.39 -0.08 0.00 12 1 -0.17 0.52 0.00 -0.06 0.18 0.00 -0.12 0.37 0.00 13 5 -0.01 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 14 1 0.07 0.08 0.00 0.37 0.41 0.00 -0.28 -0.31 0.00 15 1 0.04 -0.11 0.00 0.17 -0.53 0.00 -0.13 0.40 0.00 16 5 0.01 -0.04 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 17 1 -0.42 0.09 0.00 0.38 -0.08 0.00 0.40 -0.08 0.00 18 1 0.28 0.31 0.00 -0.26 -0.29 0.00 -0.27 -0.30 0.00 43 44 45 A A A Frequencies -- 2687.9886 2689.4349 2689.5726 Red. masses -- 1.1283 1.1286 1.1286 Frc consts -- 4.8034 4.8095 4.8099 IR Inten -- 0.7291 163.3817 165.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 5 -0.05 0.05 0.00 0.06 -0.06 0.00 -0.01 0.01 0.00 11 1 0.43 -0.08 0.00 -0.52 0.10 0.00 0.12 -0.02 0.00 12 1 0.13 -0.42 0.00 -0.16 0.51 0.00 0.04 -0.12 0.00 13 5 -0.01 -0.06 0.00 -0.01 -0.03 0.00 0.02 0.09 0.00 14 1 0.26 0.28 0.00 0.12 0.13 0.00 -0.39 -0.42 0.00 15 1 -0.12 0.36 0.00 -0.06 0.17 0.00 0.18 -0.53 0.00 16 5 0.06 0.02 0.00 0.06 0.02 0.00 0.06 0.02 0.00 17 1 -0.39 0.09 0.00 -0.41 0.09 0.00 -0.39 0.09 0.00 18 1 -0.26 -0.30 0.00 -0.27 -0.31 0.00 -0.27 -0.30 0.00 46 47 48 A A A Frequencies -- 3184.3501 3184.7617 3186.7968 Red. masses -- 1.0894 1.0894 1.0911 Frc consts -- 6.5087 6.5104 6.5284 IR Inten -- 9.4348 9.5016 0.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 -0.05 0.00 0.04 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.17 0.19 0.00 0.48 0.53 0.00 -0.43 -0.48 0.00 8 1 0.13 -0.41 0.00 -0.21 0.65 0.00 -0.18 0.55 0.00 9 1 0.84 -0.18 0.00 0.13 -0.03 0.00 0.47 -0.10 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 5 and mass 11.00931 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 5 and mass 11.00931 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 5 and mass 11.00931 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 114.09834 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 959.64372 959.768901919.41262 X 0.99923 -0.03936 0.00000 Y 0.03936 0.99923 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09026 0.09024 0.04513 Rotational constants (GHZ): 1.88064 1.88039 0.94026 Zero-point vibrational energy 352741.8 (Joules/Mol) 84.30732 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.21 256.47 256.73 343.41 344.01 (Kelvin) 436.60 450.45 452.10 547.85 709.01 710.20 737.27 737.65 852.22 1032.00 1212.60 1214.18 1293.67 1348.27 1413.80 1413.92 1432.08 1432.62 1456.30 1484.48 1484.78 1492.19 1715.77 1718.48 1755.90 1843.08 1844.37 1900.09 1950.18 1954.70 2059.18 2059.58 2330.50 2331.06 3757.60 3757.84 3765.25 3867.41 3869.49 3869.69 4581.56 4582.16 4585.08 Zero-point correction= 0.134352 (Hartree/Particle) Thermal correction to Energy= 0.143387 Thermal correction to Enthalpy= 0.144331 Thermal correction to Gibbs Free Energy= 0.101450 Sum of electronic and zero-point Energies= -308.441079 Sum of electronic and thermal Energies= -308.432044 Sum of electronic and thermal Enthalpies= -308.431100 Sum of electronic and thermal Free Energies= -308.473981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.976 35.129 90.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.960 Vibrational 88.199 29.168 21.179 Vibration 1 0.616 1.910 2.759 Vibration 2 0.629 1.869 2.347 Vibration 3 0.629 1.869 2.345 Vibration 4 0.657 1.781 1.813 Vibration 5 0.657 1.781 1.810 Vibration 6 0.695 1.667 1.398 Vibration 7 0.701 1.649 1.346 Vibration 8 0.702 1.647 1.340 Vibration 9 0.751 1.511 1.036 Vibration 10 0.848 1.266 0.676 Vibration 11 0.849 1.264 0.674 Vibration 12 0.868 1.222 0.628 Vibration 13 0.868 1.222 0.627 Vibration 14 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.216880D-46 -46.663780 -107.447324 Total V=0 0.136094D+16 15.133839 34.846951 Vib (Bot) 0.951211D-60 -60.021723 -138.205125 Vib (Bot) 1 0.141744D+01 0.151504 0.348851 Vib (Bot) 2 0.112745D+01 0.052096 0.119955 Vib (Bot) 3 0.112623D+01 0.051625 0.118872 Vib (Bot) 4 0.822015D+00 -0.085120 -0.195996 Vib (Bot) 5 0.820427D+00 -0.085960 -0.197930 Vib (Bot) 6 0.625485D+00 -0.203783 -0.469228 Vib (Bot) 7 0.602891D+00 -0.219761 -0.506019 Vib (Bot) 8 0.600287D+00 -0.221641 -0.510348 Vib (Bot) 9 0.474582D+00 -0.323688 -0.745320 Vib (Bot) 10 0.335645D+00 -0.474120 -1.091702 Vib (Bot) 11 0.334840D+00 -0.475163 -1.094103 Vib (Bot) 12 0.317176D+00 -0.498699 -1.148298 Vib (Bot) 13 0.316938D+00 -0.499026 -1.149049 Vib (Bot) 14 0.254081D+00 -0.595028 -1.370103 Vib (V=0) 0.596891D+02 1.775895 4.089150 Vib (V=0) 1 0.200304D+01 0.301690 0.694666 Vib (V=0) 2 0.173334D+01 0.238885 0.550052 Vib (V=0) 3 0.173223D+01 0.238605 0.549408 Vib (V=0) 4 0.146214D+01 0.164988 0.379900 Vib (V=0) 5 0.146078D+01 0.164585 0.378971 Vib (V=0) 6 0.130077D+01 0.114200 0.262956 Vib (V=0) 7 0.128325D+01 0.108311 0.249394 Vib (V=0) 8 0.128125D+01 0.107632 0.247832 Vib (V=0) 9 0.118937D+01 0.075316 0.173422 Vib (V=0) 10 0.110221D+01 0.042265 0.097318 Vib (V=0) 11 0.110176D+01 0.042088 0.096911 Vib (V=0) 12 0.109212D+01 0.038269 0.088117 Vib (V=0) 13 0.109199D+01 0.038218 0.088000 Vib (V=0) 14 0.106085D+01 0.025656 0.059074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479043D+08 7.680374 17.684715 Rotational 0.475958D+06 5.677569 13.073086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111696 0.000006859 0.000006599 2 6 -0.000069393 0.000006419 0.000069511 3 6 -0.000004992 -0.000011043 0.000110035 4 6 0.000085230 0.000005254 -0.000037745 5 6 0.000065420 0.000005822 -0.000075833 6 6 0.000002162 -0.000004076 -0.000066732 7 1 0.000041805 -0.000001616 0.000009510 8 1 0.000020782 0.000003829 -0.000045732 9 1 -0.000027403 -0.000001717 0.000028848 10 5 0.000020723 -0.000006764 0.000010726 11 1 -0.000031227 0.000001871 0.000006781 12 1 -0.000036933 0.000002154 -0.000005684 13 5 0.000011393 -0.000017425 -0.000009014 14 1 0.000013186 0.000005554 -0.000018389 15 1 0.000011406 0.000006664 -0.000014490 16 5 0.000018186 -0.000007245 -0.000036020 17 1 -0.000000622 0.000002917 0.000039253 18 1 -0.000008028 0.000002542 0.000028377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111696 RMS 0.000036589 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000019( 1) 3 C 2 0.000078( 2) 1 0.000041( 18) 4 C 3 0.000102( 3) 2 0.000217( 19) 1 0.000026( 34) 0 5 C 4 0.000045( 4) 3 0.000129( 20) 2 0.000013( 35) 0 6 C 1 0.000029( 5) 2 0.000003( 21) 3 0.000013( 36) 0 7 H 1 -0.000041( 6) 6 -0.000024( 22) 5 0.000003( 37) 0 8 H 3 -0.000045( 7) 2 0.000045( 23) 1 -0.000007( 38) 0 9 H 5 -0.000038( 8) 4 -0.000021( 24) 3 0.000003( 39) 0 10 B 4 -0.000036( 9) 3 -0.000155( 25) 2 0.000003( 40) 0 11 H 10 -0.000030( 10) 4 -0.000024( 26) 3 0.000004( 41) 0 12 H 10 -0.000007( 11) 4 -0.000083( 27) 3 -0.000004( 42) 0 13 B 2 -0.000053( 12) 1 -0.000073( 28) 6 0.000002( 43) 0 14 H 13 -0.000003( 13) 2 -0.000051( 29) 1 -0.000011( 44) 0 15 H 13 -0.000014( 14) 2 -0.000027( 30) 1 0.000013( 45) 0 16 B 6 -0.000032( 15) 1 0.000035( 31) 2 0.000000( 46) 0 17 H 16 -0.000021( 16) 6 -0.000075( 32) 1 -0.000006( 47) 0 18 H 16 -0.000007( 17) 6 -0.000065( 33) 1 0.000005( 48) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000217249 RMS 0.000056463 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 --- 0.01014 0.01093 0.01170 0.02965 0.03108 Eigenvalues --- 0.05740 0.06413 0.07139 0.07606 0.09927 Eigenvalues --- 0.09999 0.10044 0.10473 0.10581 0.10698 Eigenvalues --- 0.13269 0.16959 0.18306 0.20300 0.20384 Eigenvalues --- 0.23119 0.23184 0.23684 0.24138 0.24292 Eigenvalues --- 0.24325 0.25736 0.25830 0.26067 0.26627 Eigenvalues --- 0.26779 0.27242 0.29264 0.30312 0.30565 Eigenvalues --- 0.30826 0.35522 0.35632 0.35804 0.39763 Eigenvalues --- 0.41977 0.45078 0.48164 0.51753 0.57773 Eigenvalues --- 2.07686 2.70924 23.76361 Angle between quadratic step and forces= 48.12 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.66598 0.00002 0.00000 0.00007 0.00007 2.66605 B2 2.66603 0.00008 0.00000 0.00010 0.00010 2.66613 B3 2.66599 0.00010 0.00000 0.00016 0.00016 2.66615 B4 2.66598 0.00004 0.00000 0.00006 0.00006 2.66604 B5 2.66596 0.00003 0.00000 0.00017 0.00017 2.66613 B6 2.05674 -0.00004 0.00000 -0.00012 -0.00012 2.05663 B7 2.05676 -0.00005 0.00000 -0.00013 -0.00013 2.05663 B8 2.05673 -0.00004 0.00000 -0.00011 -0.00011 2.05662 B9 2.90994 -0.00004 0.00000 -0.00010 -0.00010 2.90984 B10 2.26144 -0.00003 0.00000 -0.00014 -0.00014 2.26130 B11 2.26143 -0.00001 0.00000 -0.00003 -0.00003 2.26141 B12 2.90995 -0.00005 0.00000 -0.00018 -0.00018 2.90977 B13 2.26138 0.00000 0.00000 -0.00001 -0.00001 2.26136 B14 2.26144 -0.00001 0.00000 -0.00007 -0.00007 2.26137 B15 2.90992 -0.00003 0.00000 -0.00008 -0.00008 2.90983 B16 2.26143 -0.00002 0.00000 -0.00010 -0.00010 2.26134 B17 2.26138 -0.00001 0.00000 -0.00004 -0.00004 2.26134 A1 2.03849 0.00004 0.00000 -0.00013 -0.00013 2.03836 A2 2.15040 0.00022 0.00000 0.00002 0.00002 2.15042 A3 2.03835 0.00013 0.00000 0.00011 0.00011 2.03846 A4 2.15024 0.00000 0.00000 0.00009 0.00009 2.15034 A5 2.06645 -0.00002 0.00000 -0.00016 -0.00016 2.06629 A6 2.06627 0.00005 0.00000 0.00019 0.00019 2.06646 A7 2.06654 -0.00002 0.00000 -0.00001 -0.00001 2.06653 A8 2.12259 -0.00016 0.00000 -0.00068 -0.00068 2.12190 A9 2.09992 -0.00002 0.00000 0.00023 0.00023 2.10015 A10 2.10021 -0.00008 0.00000 -0.00059 -0.00059 2.09962 A11 2.12233 -0.00007 0.00000 -0.00022 -0.00022 2.12210 A12 2.10003 -0.00005 0.00000 -0.00031 -0.00031 2.09972 A13 2.10003 -0.00003 0.00000 0.00004 0.00004 2.10007 A14 2.12251 0.00003 0.00000 0.00009 0.00009 2.12260 A15 2.10003 -0.00007 0.00000 -0.00033 -0.00033 2.09970 A16 2.10020 -0.00006 0.00000 -0.00018 -0.00018 2.10002 D1 -0.00005 0.00003 0.00000 0.00005 0.00005 0.00000 D2 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00000 D3 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14154 -0.00001 0.00000 -0.00005 -0.00005 -3.14159 D6 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 D12 3.14141 0.00001 0.00000 0.00018 0.00018 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14149 -0.00001 0.00000 -0.00010 -0.00010 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.611701D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4108 -DE/DX = 0.0 ! ! B2 1.4108 -DE/DX = 0.0001 ! ! B3 1.4108 -DE/DX = 0.0001 ! ! B4 1.4108 -DE/DX = 0.0 ! ! B5 1.4108 -DE/DX = 0.0 ! ! B6 1.0884 -DE/DX = 0.0 ! ! B7 1.0884 -DE/DX = 0.0 ! ! B8 1.0884 -DE/DX = 0.0 ! ! B9 1.5399 -DE/DX = 0.0 ! ! B10 1.1967 -DE/DX = 0.0 ! ! B11 1.1967 -DE/DX = 0.0 ! ! B12 1.5399 -DE/DX = -0.0001 ! ! B13 1.1967 -DE/DX = 0.0 ! ! B14 1.1967 -DE/DX = 0.0 ! ! B15 1.5399 -DE/DX = 0.0 ! ! B16 1.1967 -DE/DX = 0.0 ! ! B17 1.1967 -DE/DX = 0.0 ! ! A1 116.797 -DE/DX = 0.0 ! ! A2 123.2087 -DE/DX = 0.0002 ! ! A3 116.7888 -DE/DX = 0.0001 ! ! A4 123.1998 -DE/DX = 0.0 ! ! A5 118.3988 -DE/DX = 0.0 ! ! A6 118.3884 -DE/DX = 0.0 ! ! A7 118.4041 -DE/DX = 0.0 ! ! A8 121.6152 -DE/DX = -0.0002 ! ! A9 120.3167 -DE/DX = 0.0 ! ! A10 120.3331 -DE/DX = -0.0001 ! ! A11 121.6004 -DE/DX = -0.0001 ! ! A12 120.323 -DE/DX = -0.0001 ! ! A13 120.3229 -DE/DX = 0.0 ! ! A14 121.6109 -DE/DX = 0.0 ! ! A15 120.3228 -DE/DX = -0.0001 ! ! A16 120.3325 -DE/DX = -0.0001 ! ! D1 -0.003 -DE/DX = 0.0 ! ! D2 0.0028 -DE/DX = 0.0 ! ! D3 0.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 -179.9971 -DE/DX = 0.0 ! ! D6 179.9972 -DE/DX = 0.0 ! ! D7 -180.0 -DE/DX = 0.0 ! ! D8 180.0 -DE/DX = 0.0 ! ! D9 0.004 -DE/DX = 0.0 ! ! D10 180.0 -DE/DX = 0.0 ! ! D11 0.0028 -DE/DX = 0.0 ! ! D12 179.9896 -DE/DX = 0.0 ! ! D13 -180.0 -DE/DX = 0.0 ! ! D14 -179.9942 -DE/DX = 0.0 ! ! D15 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-17-4\Freq\RB3LYP\6-31G(d)\C6H9B3\SCAN-USER-1\04-Feb-20 11\1\\# freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo)\\Title Ca rd Required\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2 ,D2,0\C,1,B5,2,A4,3,D3,0\H,1,B6,6,A5,5,D4,0\H,3,B7,2,A6,1,D5,0\H,5,B8, 4,A7,3,D6,0\B,4,B9,3,A8,2,D7,0\H,10,B10,4,A9,3,D8,0\H,10,B11,4,A10,3,D 9,0\B,2,B12,1,A11,6,D10,0\H,13,B13,2,A12,1,D11,0\H,13,B14,2,A13,1,D12, 0\B,6,B15,1,A14,2,D13,0\H,16,B16,6,A15,1,D14,0\H,16,B17,6,A16,1,D15,0\ \B1=1.41077832\B2=1.41080077\B3=1.41078143\B4=1.41077763\B5=1.41076582 \B6=1.08838146\B7=1.08839257\B8=1.08837626\B9=1.53987314\B10=1.1967003 5\B11=1.19669769\B12=1.53988024\B13=1.19666922\B14=1.19670129\B15=1.53 986094\B16=1.19669886\B17=1.1966696\A1=116.79700069\A2=123.20869455\A3 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