Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.78294 1.27914 0. C -0.78291 -1.27916 0.00017 C 1.57136 0.00002 -0.00024 H -1.30479 2.24151 0.0002 H -2.80281 -0.00004 -0.00049 H -1.30472 -2.24155 0.00059 H 1.35481 -2.39172 0.00019 H 2.6621 0.00004 -0.00055 H 1.35474 2.39176 0.00067 B 0.80348 1.32833 0.00019 B 0.80353 -1.32831 0.00004 B -1.6055 -0.00002 -0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782940 1.279141 0.000003 2 6 0 -0.782905 -1.279163 0.000165 3 6 0 1.571361 0.000022 -0.000243 4 1 0 -1.304786 2.241511 0.000196 5 1 0 -2.802807 -0.000041 -0.000489 6 1 0 -1.304723 -2.241548 0.000586 7 1 0 1.354813 -2.391722 0.000186 8 1 0 2.662102 0.000043 -0.000550 9 1 0 1.354743 2.391756 0.000667 10 5 0 0.803481 1.328329 0.000189 11 5 0 0.803528 -1.328308 0.000044 12 5 0 -1.605498 -0.000021 -0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558304 0.000000 3 C 2.679343 2.679344 0.000000 4 H 1.094751 3.559144 3.646436 0.000000 5 H 2.390851 2.390849 4.374168 2.696038 0.000000 6 H 3.559144 1.094751 3.646436 4.483059 2.696036 7 H 4.247967 2.409902 2.401527 5.342314 4.796451 8 H 3.674834 3.674839 1.090741 4.556356 5.464909 9 H 2.409897 4.247963 2.401524 2.663770 4.796448 10 B 1.587183 3.052153 1.534288 2.297540 3.843160 11 B 3.052158 1.587194 1.534284 4.145913 3.843169 12 B 1.520808 1.520810 3.176859 2.261613 1.197309 6 7 8 9 10 6 H 0.000000 7 H 2.663773 0.000000 8 H 4.556362 2.725719 0.000000 9 H 5.342309 4.783478 2.725707 0.000000 10 B 4.145907 3.760684 2.284473 1.197818 0.000000 11 B 2.297549 1.197817 2.284472 3.760680 2.656637 12 B 2.261617 3.805742 4.267600 3.805736 2.750944 11 12 11 B 0.000000 12 B 2.750955 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 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 0.782940 -1.279141 0.000003 2 6 0 0.782904 1.279163 0.000165 3 6 0 -1.571361 -0.000023 -0.000243 4 1 0 1.304787 -2.241510 0.000196 5 1 0 2.802807 0.000042 -0.000489 6 1 0 1.304722 2.241549 0.000586 7 1 0 -1.354814 2.391721 0.000186 8 1 0 -2.662102 -0.000044 -0.000550 9 1 0 -1.354742 -2.391757 0.000667 10 5 0 -0.803481 -1.328329 0.000189 11 5 0 -0.803529 1.328308 0.000044 12 5 0 1.605498 0.000022 -0.000262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0650489 4.6311842 2.4192050 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 19 beta electrons nuclear repulsion energy 159.1740665907 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53722370. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -192.354579091 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 20 NBE= 19 NFC= 0 NFV= 0 NROrb= 120 NOA= 20 NOB= 19 NVA= 100 NVB= 101 **** Warning!!: The smallest alpha delta epsilon is 0.62883926D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=53661283. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.00D-14 2.56D-09 XBig12= 8.53D+02 1.87D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.00D-14 2.56D-09 XBig12= 2.37D+02 2.99D+00. 36 vectors produced by pass 2 Test12= 1.00D-14 2.56D-09 XBig12= 2.76D+00 3.71D-01. 36 vectors produced by pass 3 Test12= 1.00D-14 2.56D-09 XBig12= 1.17D-02 3.34D-02. 36 vectors produced by pass 4 Test12= 1.00D-14 2.56D-09 XBig12= 5.27D-05 1.59D-03. 36 vectors produced by pass 5 Test12= 1.00D-14 2.56D-09 XBig12= 2.81D-07 8.91D-05. 24 vectors produced by pass 6 Test12= 1.00D-14 2.56D-09 XBig12= 9.80D-10 6.06D-06. 9 vectors produced by pass 7 Test12= 1.00D-14 2.56D-09 XBig12= 2.83D-12 2.33D-07. 2 vectors produced by pass 8 Test12= 1.00D-14 2.56D-09 XBig12= 1.29D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 251 with 39 vectors. Isotropic polarizability for W= 0.000000 75.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21345 -10.21344 -10.17864 -6.74799 -6.74799 Alpha occ. eigenvalues -- -6.71832 -0.72693 -0.66652 -0.66366 -0.48235 Alpha occ. eigenvalues -- -0.48058 -0.47120 -0.38160 -0.36979 -0.36345 Alpha occ. eigenvalues -- -0.35575 -0.31013 -0.29064 -0.28866 -0.23731 Alpha virt. eigenvalues -- -0.17443 0.00560 0.01324 0.10702 0.12295 Alpha virt. eigenvalues -- 0.14354 0.14972 0.18888 0.18912 0.19037 Alpha virt. eigenvalues -- 0.26210 0.26382 0.26636 0.26875 0.29222 Alpha virt. eigenvalues -- 0.29477 0.41693 0.44980 0.45835 0.47138 Alpha virt. eigenvalues -- 0.47970 0.48135 0.50956 0.51486 0.56765 Alpha virt. eigenvalues -- 0.59349 0.62304 0.62446 0.69487 0.74409 Alpha virt. eigenvalues -- 0.76491 0.81075 0.82556 0.83214 0.84855 Alpha virt. eigenvalues -- 0.85995 0.88411 0.89763 0.94565 0.94902 Alpha virt. eigenvalues -- 1.02233 1.03025 1.04150 1.06347 1.13855 Alpha virt. eigenvalues -- 1.16779 1.16824 1.17237 1.22354 1.23546 Alpha virt. eigenvalues -- 1.25689 1.26925 1.46470 1.50730 1.63536 Alpha virt. eigenvalues -- 1.66810 1.69903 1.71024 1.73882 1.77018 Alpha virt. eigenvalues -- 1.77297 1.77563 1.79973 1.81826 2.02142 Alpha virt. eigenvalues -- 2.03841 2.16987 2.18713 2.20583 2.23123 Alpha virt. eigenvalues -- 2.23417 2.25550 2.27410 2.31521 2.33818 Alpha virt. eigenvalues -- 2.34076 2.34452 2.34552 2.38694 2.47898 Alpha virt. eigenvalues -- 2.50880 2.53563 2.54005 2.58948 2.68811 Alpha virt. eigenvalues -- 2.78432 2.80366 2.99947 3.11643 3.12342 Alpha virt. eigenvalues -- 3.13028 3.33541 3.36586 3.51863 3.53363 Alpha virt. eigenvalues -- 3.57820 3.78109 4.35417 4.40008 4.46032 Beta occ. eigenvalues -- -10.21247 -10.21246 -10.17008 -6.74790 -6.74790 Beta occ. eigenvalues -- -6.71704 -0.71775 -0.66059 -0.64321 -0.47888 Beta occ. eigenvalues -- -0.47634 -0.46763 -0.37980 -0.36403 -0.36266 Beta occ. eigenvalues -- -0.35119 -0.28747 -0.28637 -0.28156 Beta virt. eigenvalues -- -0.16659 -0.14304 0.01763 0.03947 0.10892 Beta virt. eigenvalues -- 0.14337 0.14447 0.15507 0.18978 0.19251 Beta virt. eigenvalues -- 0.19539 0.26426 0.26450 0.26835 0.27030 Beta virt. eigenvalues -- 0.29573 0.29819 0.42323 0.45100 0.46071 Beta virt. eigenvalues -- 0.47291 0.48263 0.49073 0.51112 0.52430 Beta virt. eigenvalues -- 0.57953 0.59626 0.63061 0.65112 0.71704 Beta virt. eigenvalues -- 0.74761 0.76806 0.81329 0.82805 0.83619 Beta virt. eigenvalues -- 0.84942 0.86418 0.88648 0.89880 0.94632 Beta virt. eigenvalues -- 0.95197 1.02318 1.03227 1.04993 1.07490 Beta virt. eigenvalues -- 1.14708 1.17267 1.17485 1.18089 1.23536 Beta virt. eigenvalues -- 1.23963 1.27046 1.27687 1.47506 1.50948 Beta virt. eigenvalues -- 1.64343 1.67068 1.71253 1.71441 1.74425 Beta virt. eigenvalues -- 1.77395 1.77405 1.78757 1.80121 1.83180 Beta virt. eigenvalues -- 2.02792 2.06412 2.17200 2.19170 2.21019 Beta virt. eigenvalues -- 2.23146 2.25425 2.25794 2.29001 2.31676 Beta virt. eigenvalues -- 2.33962 2.34295 2.34732 2.36118 2.38776 Beta virt. eigenvalues -- 2.48112 2.51894 2.54071 2.54077 2.59822 Beta virt. eigenvalues -- 2.69242 2.78481 2.80534 3.00111 3.11650 Beta virt. eigenvalues -- 3.12429 3.13074 3.33601 3.36897 3.52180 Beta virt. eigenvalues -- 3.53498 3.58119 3.78391 4.35719 4.41327 Beta virt. eigenvalues -- 4.47287 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.21345 -10.21344 -10.17864 -6.74799 -6.74799 1 1 C 1S 0.62703 0.76996 0.00002 0.00004 -0.00020 2 2S 0.03140 0.03837 0.00015 0.00069 -0.00027 3 2PX 0.00000 0.00013 0.00009 0.00004 0.00015 4 2PY -0.00028 -0.00028 0.00006 0.00018 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01235 -0.01225 -0.00153 -0.00686 0.00287 7 3PX 0.00119 0.00052 0.00021 0.00242 0.00053 8 3PY -0.00180 -0.00102 -0.00104 -0.00385 0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00561 -0.00698 0.00002 -0.00009 -0.00039 11 4YY -0.00545 -0.00683 0.00005 0.00002 -0.00029 12 4ZZ -0.00582 -0.00717 0.00001 0.00025 -0.00001 13 4XY -0.00010 -0.00008 -0.00001 -0.00006 -0.00001 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 0.77000 -0.62698 0.00002 -0.00001 0.00021 17 2S 0.03852 -0.03122 0.00015 0.00061 0.00042 18 2PX 0.00002 -0.00013 0.00009 0.00008 -0.00014 19 2PY 0.00033 -0.00021 -0.00006 -0.00019 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01458 0.00949 -0.00153 -0.00600 -0.00439 22 3PX 0.00127 -0.00027 0.00021 0.00248 0.00005 23 3PY 0.00197 -0.00063 0.00104 0.00372 0.00101 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00691 0.00570 0.00002 -0.00018 0.00036 26 4YY -0.00672 0.00558 0.00005 -0.00005 0.00028 27 4ZZ -0.00716 0.00584 0.00001 0.00024 0.00007 28 4XY 0.00011 -0.00005 0.00001 0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00006 0.00001 0.99280 -0.00028 -0.00003 32 2S 0.00021 0.00002 0.05092 0.00016 0.00002 33 2PX 0.00001 0.00000 -0.00018 0.00016 0.00002 34 2PY -0.00001 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0.00001 -0.00008 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00046 0.00026 -0.00010 -0.00022 0.00001 57 2S 0.00115 -0.00080 0.00004 -0.00064 -0.00025 58 3PX 0.00017 -0.00013 -0.00002 -0.00020 0.00016 59 3PY 0.00029 -0.00025 -0.00001 -0.00001 0.00003 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00013 0.00006 -0.00012 -0.00067 0.00039 62 2S 0.00051 -0.00046 0.00085 0.00366 0.00083 63 3PX -0.00009 0.00006 0.00008 0.00002 -0.00008 64 3PY 0.00000 0.00003 0.00007 -0.00012 0.00009 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00013 -0.00001 -0.00047 -0.00026 -0.00003 67 2S -0.00005 0.00000 0.00120 -0.00100 -0.00012 68 3PX 0.00002 0.00000 -0.00037 0.00021 0.00003 69 3PY 0.00000 0.00000 0.00000 0.00003 -0.00029 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00011 -0.00009 -0.00012 -0.00056 -0.00053 72 2S 0.00041 0.00055 0.00085 0.00375 0.00005 73 3PX -0.00007 -0.00007 0.00008 0.00000 0.00008 74 3PY -0.00001 0.00003 -0.00007 0.00009 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V V V V V Eigenvalues -- 3.13028 3.33541 3.36586 3.51863 3.53363 1 1 C 1S -0.04347 0.04403 0.03628 -0.00722 -0.06095 2 2S 0.39854 -0.30149 -0.20620 -0.13626 0.23847 3 2PX 0.17809 -0.24558 -0.04535 -0.07561 -0.03754 4 2PY -0.23241 0.41211 0.25637 0.26884 -0.08117 5 2PZ 0.00004 -0.00008 -0.00005 -0.00005 0.00002 6 3S 0.16721 -0.41425 -0.32202 0.38898 0.17164 7 3PX 0.14927 -0.33813 0.02066 -0.13984 -0.23909 8 3PY -0.32010 0.49655 0.35591 0.53135 -0.01596 9 3PZ 0.00008 -0.00006 -0.00011 -0.00011 0.00006 10 4XX -0.04174 0.21738 0.22556 0.28972 0.01654 11 4YY 0.06879 -0.33632 -0.22415 -0.22165 -0.11612 12 4ZZ -0.23170 0.27565 0.19806 0.02703 -0.28776 13 4XY -0.19348 0.57199 0.27899 0.50254 -0.06958 14 4XZ 0.00003 -0.00013 -0.00006 -0.00016 -0.00002 15 4YZ -0.00013 0.00015 0.00008 0.00002 -0.00003 16 2 C 1S -0.04347 -0.04404 0.03628 -0.00722 0.06095 17 2S 0.39854 0.30150 -0.20620 -0.13625 -0.23848 18 2PX 0.17809 0.24557 -0.04533 -0.07561 0.03753 19 2PY 0.23241 0.41213 -0.25637 -0.26884 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0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99252 0.99625 0.99627 -0.00002 2 2S 0.74350 0.37230 0.37120 0.00110 3 2PX 0.81533 0.40802 0.40730 0.00072 4 2PY 0.79516 0.39737 0.39779 -0.00043 5 2PZ 0.29949 0.16997 0.12952 0.04045 6 3S 0.69482 0.34795 0.34686 0.00109 7 3PX 0.26200 0.13060 0.13140 -0.00079 8 3PY 0.24323 0.12069 0.12254 -0.00185 9 3PZ 0.27939 0.15375 0.12564 0.02811 10 4XX -0.00641 -0.00360 -0.00281 -0.00078 11 4YY -0.00552 -0.00315 -0.00237 -0.00078 12 4ZZ -0.01811 -0.00842 -0.00969 0.00127 13 4XY 0.00794 0.00398 0.00396 0.00001 14 4XZ 0.00047 0.00043 0.00005 0.00038 15 4YZ 0.00079 0.00050 0.00028 0.00022 16 2 C 1S 1.99252 0.99625 0.99627 -0.00002 17 2S 0.74350 0.37230 0.37120 0.00110 18 2PX 0.81533 0.40802 0.40730 0.00072 19 2PY 0.79516 0.39737 0.39779 -0.00043 20 2PZ 0.29948 0.16997 0.12951 0.04046 21 3S 0.69482 0.34795 0.34687 0.00109 22 3PX 0.26200 0.13061 0.13140 -0.00079 23 3PY 0.24323 0.12069 0.12254 -0.00185 24 3PZ 0.27938 0.15375 0.12563 0.02812 25 4XX -0.00641 -0.00360 -0.00281 -0.00078 26 4YY -0.00552 -0.00315 -0.00237 -0.00078 27 4ZZ -0.01811 -0.00842 -0.00969 0.00127 28 4XY 0.00794 0.00398 0.00396 0.00001 29 4XZ 0.00047 0.00043 0.00005 0.00038 30 4YZ 0.00079 0.00050 0.00028 0.00022 31 3 C 1S 1.99233 0.99611 0.99623 -0.00012 32 2S 0.71562 0.36351 0.35211 0.01140 33 2PX 0.74696 0.37852 0.36844 0.01008 34 2PY 0.80996 0.40843 0.40153 0.00690 35 2PZ 0.43013 0.38883 0.04129 0.34754 36 3S 0.65277 0.34474 0.30803 0.03671 37 3PX 0.22041 0.12016 0.10025 0.01990 38 3PY 0.23944 0.12549 0.11394 0.01155 39 3PZ 0.36487 0.32573 0.03913 0.28660 40 4XX -0.00144 -0.00379 0.00235 -0.00614 41 4YY -0.00512 -0.00540 0.00028 -0.00568 42 4ZZ -0.01826 -0.00429 -0.01397 0.00968 43 4XY 0.00450 0.00227 0.00224 0.00003 44 4XZ 0.00070 0.00040 0.00031 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.53431 0.26631 0.26800 -0.00169 47 2S 0.34381 0.17049 0.17333 -0.00284 48 3PX 0.00472 0.00235 0.00237 -0.00001 49 3PY 0.00728 0.00364 0.00364 0.00000 50 3PZ 0.00149 0.00086 0.00063 0.00022 51 5 H 1S 0.52548 0.26161 0.26387 -0.00225 52 2S 0.54888 0.27151 0.27736 -0.00585 53 3PX 0.00497 0.00250 0.00248 0.00002 54 3PY 0.00065 0.00032 0.00033 -0.00001 55 3PZ 0.00057 0.00039 0.00018 0.00021 56 6 H 1S 0.53431 0.26631 0.26800 -0.00169 57 2S 0.34381 0.17049 0.17333 -0.00284 58 3PX 0.00472 0.00235 0.00237 -0.00001 59 3PY 0.00728 0.00364 0.00364 0.00000 60 3PZ 0.00149 0.00086 0.00063 0.00022 61 7 H 1S 0.52740 0.26330 0.26410 -0.00081 62 2S 0.53909 0.26878 0.27031 -0.00153 63 3PX 0.00169 0.00083 0.00085 -0.00002 64 3PY 0.00410 0.00206 0.00204 0.00002 65 3PZ 0.00030 0.00018 0.00012 0.00006 66 8 H 1S 0.53325 0.26074 0.27251 -0.01176 67 2S 0.36225 0.17026 0.19199 -0.02174 68 3PX 0.00815 0.00410 0.00404 0.00006 69 3PY 0.00351 0.00170 0.00181 -0.00011 70 3PZ 0.00211 0.00191 0.00021 0.00170 71 9 H 1S 0.52740 0.26330 0.26410 -0.00081 72 2S 0.53909 0.26878 0.27031 -0.00153 73 3PX 0.00169 0.00083 0.00085 -0.00002 74 3PY 0.00410 0.00206 0.00204 0.00002 75 3PZ 0.00030 0.00018 0.00012 0.00006 76 10 B 1S 1.99164 0.99581 0.99583 -0.00003 77 2S 0.56915 0.28231 0.28684 -0.00454 78 2PX 0.62717 0.31161 0.31556 -0.00395 79 2PY 0.67084 0.33123 0.33961 -0.00837 80 2PZ 0.13828 0.08321 0.05508 0.02813 81 3S 0.37886 0.18853 0.19033 -0.00180 82 3PX 0.13195 0.06320 0.06875 -0.00554 83 3PY 0.17982 0.08750 0.09232 -0.00482 84 3PZ 0.13922 0.07537 0.06385 0.01152 85 4XX 0.01891 0.00910 0.00981 -0.00072 86 4YY 0.02108 0.00989 0.01119 -0.00130 87 4ZZ -0.01396 -0.00640 -0.00755 0.00115 88 4XY 0.01695 0.00854 0.00841 0.00013 89 4XZ 0.00308 0.00239 0.00069 0.00169 90 4YZ 0.00333 0.00279 0.00054 0.00225 91 11 B 1S 1.99164 0.99581 0.99583 -0.00003 92 2S 0.56915 0.28231 0.28684 -0.00454 93 2PX 0.62717 0.31161 0.31556 -0.00395 94 2PY 0.67084 0.33123 0.33961 -0.00837 95 2PZ 0.13828 0.08321 0.05507 0.02813 96 3S 0.37886 0.18853 0.19033 -0.00180 97 3PX 0.13195 0.06320 0.06875 -0.00554 98 3PY 0.17982 0.08750 0.09232 -0.00482 99 3PZ 0.13921 0.07537 0.06384 0.01152 100 4XX 0.01891 0.00909 0.00981 -0.00072 101 4YY 0.02108 0.00989 0.01119 -0.00130 102 4ZZ -0.01396 -0.00640 -0.00755 0.00115 103 4XY 0.01695 0.00854 0.00841 0.00013 104 4XZ 0.00308 0.00239 0.00069 0.00169 105 4YZ 0.00333 0.00279 0.00054 0.00225 106 12 B 1S 1.99147 0.99572 0.99575 -0.00003 107 2S 0.54645 0.27325 0.27320 0.00005 108 2PX 0.64960 0.32544 0.32416 0.00128 109 2PY 0.62568 0.31237 0.31330 -0.00093 110 2PZ 0.24436 0.16085 0.08351 0.07734 111 3S 0.35534 0.18591 0.16943 0.01648 112 3PX 0.17323 0.08967 0.08356 0.00611 113 3PY 0.11414 0.05623 0.05791 -0.00167 114 3PZ 0.22151 0.14070 0.08082 0.05988 115 4XX 0.01926 0.00901 0.01024 -0.00123 116 4YY 0.01616 0.00759 0.00857 -0.00099 117 4ZZ -0.01338 -0.00548 -0.00790 0.00243 118 4XY 0.01925 0.00967 0.00958 0.00009 119 4XZ 0.00410 0.00232 0.00178 0.00054 120 4YZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954525 -0.015250 -0.028200 0.345115 -0.032639 0.003615 2 C -0.015250 4.954535 -0.028200 0.003615 -0.032640 0.345114 3 C -0.028200 -0.028200 4.954163 0.002827 0.000067 0.002827 4 H 0.345115 0.003615 0.002827 0.623385 -0.004085 -0.000117 5 H -0.032639 -0.032640 0.000067 -0.004085 0.772628 -0.004085 6 H 0.003615 0.345114 0.002827 -0.000117 -0.004085 0.623384 7 H 0.000110 -0.038355 -0.032162 0.000004 -0.000064 -0.004175 8 H 0.002922 0.002922 0.355513 -0.000078 0.000004 -0.000078 9 H -0.038355 0.000110 -0.032163 -0.004175 -0.000064 0.000004 10 B 0.426922 -0.019061 0.489624 -0.037047 0.002642 0.000855 11 B -0.019061 0.426917 0.489627 0.000855 0.002642 -0.037046 12 B 0.504872 0.504870 -0.021047 -0.038686 0.376149 -0.038686 7 8 9 10 11 12 1 C 0.000110 0.002922 -0.038355 0.426922 -0.019061 0.504872 2 C -0.038355 0.002922 0.000110 -0.019061 0.426917 0.504870 3 C -0.032162 0.355513 -0.032163 0.489624 0.489627 -0.021047 4 H 0.000004 -0.000078 -0.004175 -0.037047 0.000855 -0.038686 5 H -0.000064 0.000004 -0.000064 0.002642 0.002642 0.376149 6 H -0.004175 -0.000078 0.000004 0.000855 -0.037046 -0.038686 7 H 0.778956 -0.004061 -0.000073 0.003142 0.366462 0.002789 8 H -0.004061 0.632918 -0.004061 -0.038680 -0.038680 0.000622 9 H -0.000073 -0.004061 0.778958 0.366462 0.003142 0.002789 10 B 0.003142 -0.038680 0.366462 3.715290 -0.015437 -0.018407 11 B 0.366462 -0.038680 0.003142 -0.015437 3.715290 -0.018407 12 B 0.002789 0.000622 0.002789 -0.018407 -0.018407 3.710309 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.074538 0.000865 -0.009540 0.000732 -0.000256 0.000026 2 C 0.000865 0.074544 -0.009540 0.000026 -0.000256 0.000732 3 C -0.009540 -0.009540 0.666592 -0.000025 -0.000003 -0.000025 4 H 0.000732 0.000026 -0.000025 -0.005662 0.000062 0.000000 5 H -0.000256 -0.000256 -0.000003 0.000062 -0.010186 0.000062 6 H 0.000026 0.000732 -0.000025 0.000000 0.000062 -0.005663 7 H -0.000025 0.000498 -0.000405 0.000000 0.000001 0.000197 8 H -0.000021 -0.000021 0.000853 0.000003 0.000000 0.000003 9 H 0.000498 -0.000025 -0.000405 0.000197 0.000001 0.000000 10 B -0.022969 -0.001761 0.042351 0.000623 0.000004 -0.000061 11 B -0.001761 -0.022969 0.042353 -0.000061 0.000004 0.000623 12 B 0.026606 0.026606 -0.003674 -0.000209 0.002687 -0.000209 7 8 9 10 11 12 1 C -0.000025 -0.000021 0.000498 -0.022969 -0.001761 0.026606 2 C 0.000498 -0.000021 -0.000025 -0.001761 -0.022969 0.026606 3 C -0.000405 0.000853 -0.000405 0.042351 0.042353 -0.003674 4 H 0.000000 0.000003 0.000197 0.000623 -0.000061 -0.000209 5 H 0.000001 0.000000 0.000001 0.000004 0.000004 0.002687 6 H 0.000197 0.000003 0.000000 -0.000061 0.000623 -0.000209 7 H -0.006435 0.000264 0.000002 -0.000046 0.003632 0.000037 8 H 0.000264 -0.035010 0.000264 0.000932 0.000932 -0.000056 9 H 0.000002 0.000264 -0.006434 0.003632 -0.000046 0.000037 10 B -0.000046 0.000932 0.003632 -0.002328 -0.002591 -0.003963 11 B 0.003632 0.000932 -0.000046 -0.002591 -0.002323 -0.003963 12 B 0.000037 -0.000056 0.000037 -0.003963 -0.003963 0.115451 Mulliken charges and spin densities: 1 2 1 C -0.104576 0.068694 2 C -0.104578 0.068701 3 C -0.152876 0.728532 4 H 0.108387 -0.004315 5 H -0.080554 -0.007881 6 H 0.108388 -0.004315 7 H -0.072575 -0.002280 8 H 0.090736 -0.031857 9 H -0.072575 -0.002279 10 B 0.123694 0.013821 11 B 0.123697 0.013829 12 B 0.032833 0.159349 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003811 0.064379 2 C 0.003810 0.064386 3 C -0.062140 0.696675 10 B 0.051119 0.011542 11 B 0.051122 0.011550 12 B -0.047722 0.151468 APT charges: 1 1 C -0.083877 2 C -0.083868 3 C -0.214119 4 H 0.013427 5 H -0.175885 6 H 0.013427 7 H -0.203771 8 H 0.017576 9 H -0.203772 10 B 0.423899 11 B 0.423901 12 B 0.073063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070451 2 C -0.070441 3 C -0.196543 10 B 0.220127 11 B 0.220130 12 B -0.102822 Electronic spatial extent (au): = 520.7246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3763 YY= -36.9813 ZZ= -35.5937 XY= 0.0000 XZ= 0.0018 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7258 YY= 0.6691 ZZ= 2.0567 XY= 0.0000 XZ= 0.0018 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0240 YYY= 0.0006 ZZZ= 0.0005 XYY= 11.2437 XXY= -0.0005 XXZ= 0.0009 XZZ= -0.2227 YZZ= 0.0000 YYZ= -0.0025 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.6839 YYYY= -380.9286 ZZZZ= -38.6988 XXXY= -0.0001 XXXZ= 0.0149 YYYX= 0.0000 YYYZ= 0.0070 ZZZX= 0.0032 ZZZY= 0.0016 XXYY= -131.8515 XXZZ= -73.9704 YYZZ= -65.9268 XXYZ= 0.0023 YYXZ= 0.0070 ZZXY= 0.0000 N-N= 1.591740665907D+02 E-N=-7.622450713940D+02 KE= 1.905105166166D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.213448 15.885346 2 O -10.213438 15.884419 3 O -10.178639 15.876948 4 O -6.747994 10.796158 5 O -6.747989 10.796212 6 O -6.718325 10.792003 7 O -0.726929 1.312233 8 O -0.666515 1.428466 9 O -0.663660 1.410096 10 O -0.482351 1.136196 11 O -0.480585 1.128905 12 O -0.471203 0.972921 13 O -0.381602 0.890772 14 O -0.369788 1.074197 15 O -0.363449 1.142651 16 O -0.355753 1.208559 17 O -0.310130 0.794080 18 O -0.290637 1.143183 19 O -0.288659 1.115040 20 O -0.237312 0.997829 21 V -0.174428 0.989159 22 V 0.005598 0.971557 23 V 0.013237 0.955507 24 V 0.107022 0.869567 25 V 0.122951 1.222035 26 V 0.143542 1.022534 27 V 0.149720 1.006670 28 V 0.188880 1.127114 29 V 0.189115 1.067109 30 V 0.190370 1.245027 31 V 0.262097 0.930369 32 V 0.263816 0.774177 33 V 0.266364 1.005994 34 V 0.268747 1.044775 35 V 0.292223 1.359463 36 V 0.294772 1.216574 37 V 0.416933 1.563059 38 V 0.449797 1.361329 39 V 0.458346 1.291379 40 V 0.471381 1.334078 41 V 0.479700 1.566438 42 V 0.481349 1.562200 43 V 0.509558 1.858432 44 V 0.514857 2.003132 45 V 0.567646 2.639686 46 V 0.593493 2.382983 47 V 0.623039 2.174834 48 V 0.624459 2.178887 49 V 0.694872 2.202262 50 V 0.744090 2.267002 51 V 0.764907 2.352475 52 V 0.810750 2.187063 53 V 0.825558 2.215625 54 V 0.832138 2.130159 55 V 0.848549 2.141360 56 V 0.859950 2.281130 57 V 0.884105 2.120024 58 V 0.897631 2.082905 59 V 0.945654 2.103291 60 V 0.949017 2.170631 61 V 1.022329 2.470790 62 V 1.030253 1.930049 63 V 1.041495 1.976603 64 V 1.063469 1.995157 65 V 1.138547 2.032586 66 V 1.167786 2.055942 67 V 1.168239 2.044953 68 V 1.172366 2.063199 69 V 1.223539 2.307342 70 V 1.235456 2.348588 71 V 1.256888 2.215697 72 V 1.269251 2.227568 73 V 1.464701 2.467179 74 V 1.507299 2.809431 75 V 1.635364 2.954039 76 V 1.668099 2.961005 77 V 1.699026 2.751313 78 V 1.710245 2.791452 79 V 1.738823 2.719871 80 V 1.770175 3.016775 81 V 1.772971 3.007525 82 V 1.775626 2.746730 83 V 1.799725 3.009235 84 V 1.818264 2.782574 85 V 2.021416 3.170891 86 V 2.038407 3.179418 87 V 2.169874 3.313018 88 V 2.187128 3.440748 89 V 2.205832 3.374417 90 V 2.231231 3.407968 91 V 2.234171 3.523665 92 V 2.255500 3.478010 93 V 2.274095 3.417002 94 V 2.315205 3.114485 95 V 2.338176 3.138544 96 V 2.340759 3.134586 97 V 2.344523 3.714139 98 V 2.345519 3.801271 99 V 2.386938 3.325220 100 V 2.478978 3.406281 101 V 2.508803 3.432306 102 V 2.535631 3.575211 103 V 2.540048 3.594881 104 V 2.589478 3.530241 105 V 2.688113 4.207879 106 V 2.784318 3.959931 107 V 2.803659 3.997308 108 V 2.999468 4.273564 109 V 3.116425 4.445916 110 V 3.123419 4.501545 111 V 3.130283 4.557050 112 V 3.335408 5.120101 113 V 3.365860 5.394748 114 V 3.518632 6.156894 115 V 3.533628 7.628576 116 V 3.578201 7.331400 117 V 3.781085 7.078249 118 V 4.354170 10.056829 119 V 4.400085 10.051867 120 V 4.460315 9.978211 Orbital energies and kinetic energies (beta): 1 2 1 O -10.212469 15.887057 2 O -10.212461 15.886121 3 O -10.170084 15.891340 4 O -6.747903 10.796635 5 O -6.747900 10.796675 6 O -6.717045 10.794318 7 O -0.717754 1.309264 8 O -0.660591 1.404540 9 O -0.643211 1.393139 10 O -0.478880 1.123598 11 O -0.476339 1.121120 12 O -0.467633 0.973691 13 O -0.379800 0.884023 14 O -0.364029 1.081689 15 O -0.362662 1.136646 16 O -0.351187 1.210438 17 O -0.287469 1.118793 18 O -0.286365 1.154397 19 O -0.281558 0.760818 20 V -0.166590 0.970946 21 V -0.143043 0.885034 22 V 0.017635 0.973383 23 V 0.039470 0.967245 24 V 0.108915 0.872144 25 V 0.143373 1.210792 26 V 0.144469 1.018998 27 V 0.155067 0.994569 28 V 0.189775 1.124914 29 V 0.192510 1.114079 30 V 0.195389 1.197269 31 V 0.264256 0.908421 32 V 0.264498 0.784416 33 V 0.268353 0.989154 34 V 0.270305 1.043705 35 V 0.295735 1.361893 36 V 0.298187 1.234779 37 V 0.423229 1.572045 38 V 0.450997 1.355548 39 V 0.460708 1.296823 40 V 0.472906 1.327542 41 V 0.482629 1.572795 42 V 0.490727 1.573541 43 V 0.511118 1.865049 44 V 0.524304 2.048978 45 V 0.579525 2.642560 46 V 0.596262 2.380884 47 V 0.630606 2.188702 48 V 0.651124 2.233627 49 V 0.717043 2.266010 50 V 0.747608 2.264612 51 V 0.768065 2.353188 52 V 0.813292 2.195259 53 V 0.828048 2.238135 54 V 0.836194 2.125687 55 V 0.849416 2.132620 56 V 0.864180 2.287610 57 V 0.886483 2.124532 58 V 0.898802 2.093445 59 V 0.946319 2.100891 60 V 0.951973 2.167563 61 V 1.023177 2.471888 62 V 1.032272 1.930392 63 V 1.049933 1.975630 64 V 1.074905 1.993945 65 V 1.147080 2.029779 66 V 1.172671 2.051774 67 V 1.174855 2.056603 68 V 1.180886 2.059022 69 V 1.235359 2.287180 70 V 1.239630 2.341862 71 V 1.270459 2.213719 72 V 1.276871 2.229220 73 V 1.475058 2.471276 74 V 1.509475 2.811859 75 V 1.643426 2.964718 76 V 1.670675 2.963597 77 V 1.712534 2.754493 78 V 1.714413 2.792110 79 V 1.744251 2.718084 80 V 1.773946 3.006538 81 V 1.774051 3.009748 82 V 1.787575 2.744414 83 V 1.801212 3.007906 84 V 1.831801 2.781440 85 V 2.027915 3.169909 86 V 2.064124 3.182172 87 V 2.172003 3.312954 88 V 2.191699 3.432645 89 V 2.210190 3.383148 90 V 2.231463 3.406263 91 V 2.254252 3.511916 92 V 2.257940 3.474577 93 V 2.290011 3.412538 94 V 2.316760 3.114769 95 V 2.339624 3.144681 96 V 2.342951 3.134566 97 V 2.347318 3.700804 98 V 2.361179 3.768783 99 V 2.387765 3.335930 100 V 2.481118 3.407591 101 V 2.518940 3.439139 102 V 2.540707 3.595656 103 V 2.540773 3.599738 104 V 2.598218 3.534612 105 V 2.692420 4.211962 106 V 2.784806 3.959804 107 V 2.805339 4.000137 108 V 3.001109 4.275414 109 V 3.116496 4.444564 110 V 3.124292 4.498666 111 V 3.130737 4.557609 112 V 3.336014 5.118163 113 V 3.368966 5.392903 114 V 3.521804 6.134014 115 V 3.534975 7.629693 116 V 3.581191 7.347953 117 V 3.783909 7.075460 118 V 4.357188 10.057658 119 V 4.413269 10.045802 120 V 4.472869 9.999105 Total kinetic energy from orbitals= 1.905105166166D+02 Exact polarizability: 92.272 0.000 101.724 0.000 0.001 31.055 Approx polarizability: 135.984 -0.001 243.375 0.001 0.008 49.035 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00446 5.01278 1.78869 1.67208 2 C(13) 0.00446 5.01341 1.78891 1.67229 3 C(13) 0.06003 67.48499 24.08032 22.51057 4 H(1) -0.00140 -6.23775 -2.22578 -2.08069 5 H(1) -0.00190 -8.48977 -3.02936 -2.83188 6 H(1) -0.00140 -6.23817 -2.22593 -2.08083 7 H(1) -0.00071 -3.19427 -1.13980 -1.06550 8 H(1) -0.00951 -42.49280 -15.16249 -14.17407 9 H(1) -0.00071 -3.19386 -1.13965 -1.06536 10 B(11) -0.00632 -9.05863 -3.23234 -3.02163 11 B(11) -0.00632 -9.05808 -3.23215 -3.02145 12 B(11) 0.00709 10.16750 3.62802 3.39151 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.036501 -0.040871 0.077372 2 Atom -0.036505 -0.040874 0.077379 3 Atom -0.340577 -0.343648 0.684225 4 Atom -0.004027 0.007164 -0.003137 5 Atom 0.009886 -0.007882 -0.002004 6 Atom -0.004028 0.007164 -0.003137 7 Atom -0.007804 0.013171 -0.005367 8 Atom 0.049565 -0.046420 -0.003145 9 Atom -0.007804 0.013171 -0.005367 10 Atom -0.018000 -0.001628 0.019628 11 Atom -0.018002 -0.001629 0.019632 12 Atom -0.033368 -0.037142 0.070510 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004706 0.000059 0.000004 2 Atom 0.004706 -0.000005 -0.000019 3 Atom 0.000000 -0.000428 0.000060 4 Atom -0.006365 0.000004 -0.000002 5 Atom 0.000000 -0.000004 -0.000001 6 Atom 0.006365 0.000003 0.000004 7 Atom -0.000184 -0.000002 0.000006 8 Atom 0.000002 0.000024 0.000003 9 Atom 0.000184 -0.000003 -0.000010 10 Atom -0.014073 0.000014 0.000016 11 Atom 0.014073 0.000001 -0.000002 12 Atom 0.000000 0.000034 -0.000017 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0439 -5.888 -2.101 -1.964 0.5380 0.8429 -0.0003 1 C(13) Bbb -0.0335 -4.495 -1.604 -1.499 0.8429 -0.5380 -0.0004 Bcc 0.0774 10.383 3.705 3.463 0.0005 0.0000 1.0000 Baa -0.0439 -5.888 -2.101 -1.964 -0.5380 0.8429 0.0001 2 C(13) Bbb -0.0335 -4.496 -1.604 -1.500 0.8429 0.5380 0.0001 Bcc 0.0774 10.384 3.705 3.464 -0.0001 -0.0002 1.0000 Baa -0.3436 -46.114 -16.455 -15.382 0.0000 1.0000 -0.0001 3 C(13) Bbb -0.3406 -45.702 -16.308 -15.245 1.0000 0.0000 0.0004 Bcc 0.6842 91.816 32.762 30.627 -0.0004 0.0001 1.0000 Baa -0.0069 -3.685 -1.315 -1.229 0.9111 0.4121 -0.0007 4 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 0.0005 0.0005 1.0000 Bcc 0.0100 5.358 1.912 1.787 -0.4121 0.9111 -0.0002 Baa -0.0079 -4.205 -1.501 -1.403 0.0000 1.0000 0.0002 5 H(1) Bbb -0.0020 -1.069 -0.382 -0.357 0.0003 -0.0002 1.0000 Bcc 0.0099 5.274 1.882 1.759 1.0000 0.0000 -0.0003 Baa -0.0069 -3.685 -1.315 -1.229 0.9111 -0.4121 -0.0002 6 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 0.0000 -0.0004 1.0000 Bcc 0.0100 5.359 1.912 1.787 0.4121 0.9111 0.0004 Baa -0.0078 -4.165 -1.486 -1.389 1.0000 0.0088 0.0010 7 H(1) Bbb -0.0054 -2.863 -1.022 -0.955 -0.0010 -0.0003 1.0000 Bcc 0.0132 7.028 2.508 2.344 -0.0088 1.0000 0.0003 Baa -0.0464 -24.768 -8.838 -8.262 0.0000 1.0000 -0.0001 8 H(1) Bbb -0.0031 -1.678 -0.599 -0.560 -0.0005 0.0001 1.0000 Bcc 0.0496 26.445 9.436 8.821 1.0000 0.0000 0.0005 Baa -0.0078 -4.165 -1.486 -1.389 1.0000 -0.0087 0.0011 9 H(1) Bbb -0.0054 -2.863 -1.022 -0.955 -0.0011 0.0006 1.0000 Bcc 0.0132 7.028 2.508 2.344 0.0087 1.0000 -0.0006 Baa -0.0261 -4.468 -1.594 -1.490 0.8668 0.4986 -0.0004 10 B(11) Bbb 0.0065 1.107 0.395 0.369 -0.4986 0.8668 -0.0005 Bcc 0.0196 3.361 1.199 1.121 0.0001 0.0007 1.0000 Baa -0.0261 -4.468 -1.594 -1.490 0.8668 -0.4986 0.0000 11 B(11) Bbb 0.0065 1.107 0.395 0.369 0.4986 0.8668 0.0001 Bcc 0.0196 3.361 1.199 1.121 0.0000 -0.0001 1.0000 Baa -0.0371 -6.359 -2.269 -2.121 0.0000 1.0000 0.0002 12 B(11) Bbb -0.0334 -5.713 -2.039 -1.906 1.0000 0.0000 -0.0003 Bcc 0.0705 12.072 4.308 4.027 0.0003 -0.0002 1.0000 --------------------------------------------------------------------------------- ******************************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: Borazine frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 2 C 1 S Val( 2S) 1.22509 3 C 1 S Ryd( 3S) 0.00038 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.35452 6 C 1 px Ryd( 3p) 0.00149 7 C 1 py Val( 2p) 1.30040 8 C 1 py Ryd( 3p) 0.00233 9 C 1 pz Val( 2p) 0.59794 10 C 1 pz Ryd( 3p) 0.00007 11 C 1 dxy Ryd( 3d) 0.00064 12 C 1 dxz Ryd( 3d) 0.00005 13 C 1 dyz Ryd( 3d) 0.00010 14 C 1 dx2y2 Ryd( 3d) 0.00045 15 C 1 dz2 Ryd( 3d) 0.00027 16 C 2 S Cor( 1S) 1.99916 17 C 2 S Val( 2S) 1.22509 18 C 2 S Ryd( 3S) 0.00038 19 C 2 S Ryd( 4S) 0.00001 20 C 2 px Val( 2p) 1.35452 21 C 2 px Ryd( 3p) 0.00149 22 C 2 py Val( 2p) 1.30039 23 C 2 py Ryd( 3p) 0.00233 24 C 2 pz Val( 2p) 0.59793 25 C 2 pz Ryd( 3p) 0.00007 26 C 2 dxy Ryd( 3d) 0.00064 27 C 2 dxz Ryd( 3d) 0.00005 28 C 2 dyz Ryd( 3d) 0.00010 29 C 2 dx2y2 Ryd( 3d) 0.00045 30 C 2 dz2 Ryd( 3d) 0.00027 31 C 3 S Cor( 1S) 1.99913 32 C 3 S Val( 2S) 1.20239 33 C 3 S Ryd( 3S) 0.00048 34 C 3 S Ryd( 4S) 0.00001 35 C 3 px Val( 2p) 1.27822 36 C 3 px Ryd( 3p) 0.00291 37 C 3 py Val( 2p) 1.38181 38 C 3 py Ryd( 3p) 0.00123 39 C 3 pz Val( 2p) 0.83254 40 C 3 pz Ryd( 3p) 0.00010 41 C 3 dxy Ryd( 3d) 0.00027 42 C 3 dxz Ryd( 3d) 0.00011 43 C 3 dyz Ryd( 3d) 0.00000 44 C 3 dx2y2 Ryd( 3d) 0.00062 45 C 3 dz2 Ryd( 3d) 0.00038 46 H 4 S Val( 1S) 0.77554 47 H 4 S Ryd( 2S) 0.00105 48 H 4 px Ryd( 2p) 0.00026 49 H 4 py Ryd( 2p) 0.00039 50 H 4 pz Ryd( 2p) 0.00006 51 H 5 S Val( 1S) 1.04092 52 H 5 S Ryd( 2S) 0.00021 53 H 5 px Ryd( 2p) 0.00040 54 H 5 py Ryd( 2p) 0.00001 55 H 5 pz Ryd( 2p) 0.00001 56 H 6 S Val( 1S) 0.77554 57 H 6 S Ryd( 2S) 0.00105 58 H 6 px Ryd( 2p) 0.00026 59 H 6 py Ryd( 2p) 0.00039 60 H 6 pz Ryd( 2p) 0.00006 61 H 7 S Val( 1S) 1.06411 62 H 7 S Ryd( 2S) 0.00023 63 H 7 px Ryd( 2p) 0.00010 64 H 7 py Ryd( 2p) 0.00033 65 H 7 pz Ryd( 2p) 0.00000 66 H 8 S Val( 1S) 0.77247 67 H 8 S Ryd( 2S) 0.00087 68 H 8 px Ryd( 2p) 0.00042 69 H 8 py Ryd( 2p) 0.00019 70 H 8 pz Ryd( 2p) 0.00009 71 H 9 S Val( 1S) 1.06411 72 H 9 S Ryd( 2S) 0.00023 73 H 9 px Ryd( 2p) 0.00010 74 H 9 py Ryd( 2p) 0.00033 75 H 9 pz Ryd( 2p) 0.00000 76 B 10 S Cor( 1S) 1.99933 77 B 10 S Val( 2S) 0.76776 78 B 10 S Ryd( 3S) 0.00045 79 B 10 S Ryd( 4S) 0.00011 80 B 10 px Val( 2p) 0.69081 81 B 10 px Ryd( 3p) 0.00397 82 B 10 py Val( 2p) 0.80871 83 B 10 py Ryd( 3p) 0.00395 84 B 10 pz Val( 2p) 0.25392 85 B 10 pz Ryd( 3p) 0.00079 86 B 10 dxy Ryd( 3d) 0.00097 87 B 10 dxz Ryd( 3d) 0.00026 88 B 10 dyz Ryd( 3d) 0.00035 89 B 10 dx2y2 Ryd( 3d) 0.00120 90 B 10 dz2 Ryd( 3d) 0.00036 91 B 11 S Cor( 1S) 1.99933 92 B 11 S Val( 2S) 0.76776 93 B 11 S Ryd( 3S) 0.00045 94 B 11 S Ryd( 4S) 0.00011 95 B 11 px Val( 2p) 0.69081 96 B 11 px Ryd( 3p) 0.00397 97 B 11 py Val( 2p) 0.80871 98 B 11 py Ryd( 3p) 0.00395 99 B 11 pz Val( 2p) 0.25392 100 B 11 pz Ryd( 3p) 0.00079 101 B 11 dxy Ryd( 3d) 0.00097 102 B 11 dxz Ryd( 3d) 0.00026 103 B 11 dyz Ryd( 3d) 0.00035 104 B 11 dx2y2 Ryd( 3d) 0.00120 105 B 11 dz2 Ryd( 3d) 0.00036 106 B 12 S Cor( 1S) 1.99926 107 B 12 S Val( 2S) 0.73627 108 B 12 S Ryd( 3S) 0.00054 109 B 12 S Ryd( 4S) 0.00011 110 B 12 px Val( 2p) 0.87606 111 B 12 px Ryd( 3p) 0.00360 112 B 12 py Val( 2p) 0.68519 113 B 12 py Ryd( 3p) 0.00517 114 B 12 pz Val( 2p) 0.45841 115 B 12 pz Ryd( 3p) 0.00116 116 B 12 dxy Ryd( 3d) 0.00105 117 B 12 dxz Ryd( 3d) 0.00050 118 B 12 dyz Ryd( 3d) 0.00000 119 B 12 dx2y2 Ryd( 3d) 0.00083 120 B 12 dz2 Ryd( 3d) 0.00030 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48287 1.99916 4.47794 0.00577 6.48287 C 2 -0.48286 1.99916 4.47793 0.00577 6.48286 C 3 -0.70021 1.99913 4.69496 0.00612 6.70021 H 4 0.22270 0.00000 0.77554 0.00176 0.77730 H 5 -0.04154 0.00000 1.04092 0.00063 1.04154 H 6 0.22270 0.00000 0.77554 0.00176 0.77730 H 7 -0.06478 0.00000 1.06411 0.00067 1.06478 H 8 0.22596 0.00000 0.77247 0.00157 0.77404 H 9 -0.06478 0.00000 1.06411 0.00067 1.06478 B 10 0.46707 1.99933 2.52121 0.01240 4.53293 B 11 0.46707 1.99933 2.52120 0.01240 4.53293 B 12 0.23154 1.99926 2.75593 0.01327 4.76846 ======================================================================= * Total * 0.00000 11.99535 26.94186 0.06280 39.00000 Natural Population -------------------------------------------------------- Core 11.99535 ( 99.9612% of 12) Valence 26.94186 ( 99.7847% of 27) Natural Minimal Basis 38.93720 ( 99.8390% of 39) Natural Rydberg Basis 0.06280 ( 0.1610% of 39) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.23)2p( 3.25) C 2 [core]2S( 1.23)2p( 3.25) C 3 [core]2S( 1.20)2p( 3.49) H 4 1S( 0.78) H 5 1S( 1.04) H 6 1S( 0.78) H 7 1S( 1.06) H 8 1S( 0.77) H 9 1S( 1.06) B 10 [core]2S( 0.77)2p( 1.75)3p( 0.01) B 11 [core]2S( 0.77)2p( 1.75)3p( 0.01) B 12 [core]2S( 0.74)2p( 2.02)3p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99958 -10.06757 2 C 1 S Val( 2S) 0.61360 -0.35042 3 C 1 S Ryd( 3S) 0.00019 1.18169 4 C 1 S Ryd( 4S) 0.00000 4.22033 5 C 1 px Val( 2p) 0.67765 -0.13019 6 C 1 px Ryd( 3p) 0.00073 0.93739 7 C 1 py Val( 2p) 0.64999 -0.09763 8 C 1 py Ryd( 3p) 0.00118 1.01667 9 C 1 pz Val( 2p) 0.33319 -0.13229 10 C 1 pz Ryd( 3p) 0.00004 0.63655 11 C 1 dxy Ryd( 3d) 0.00032 2.44997 12 C 1 dxz Ryd( 3d) 0.00004 1.84997 13 C 1 dyz Ryd( 3d) 0.00006 1.85903 14 C 1 dx2y2 Ryd( 3d) 0.00022 2.37369 15 C 1 dz2 Ryd( 3d) 0.00012 2.18197 16 C 2 S Cor( 1S) 0.99958 -10.06758 17 C 2 S Val( 2S) 0.61360 -0.35042 18 C 2 S Ryd( 3S) 0.00019 1.18169 19 C 2 S Ryd( 4S) 0.00000 4.22033 20 C 2 px Val( 2p) 0.67765 -0.13019 21 C 2 px Ryd( 3p) 0.00073 0.93739 22 C 2 py Val( 2p) 0.64999 -0.09763 23 C 2 py Ryd( 3p) 0.00118 1.01667 24 C 2 pz Val( 2p) 0.33319 -0.13229 25 C 2 pz Ryd( 3p) 0.00004 0.63655 26 C 2 dxy Ryd( 3d) 0.00032 2.44996 27 C 2 dxz Ryd( 3d) 0.00004 1.84996 28 C 2 dyz Ryd( 3d) 0.00006 1.85903 29 C 2 dx2y2 Ryd( 3d) 0.00022 2.37369 30 C 2 dz2 Ryd( 3d) 0.00012 2.18196 31 C 3 S Cor( 1S) 0.99958 -10.03418 32 C 3 S Val( 2S) 0.61304 -0.34602 33 C 3 S Ryd( 3S) 0.00024 1.18794 34 C 3 S Ryd( 4S) 0.00000 4.25625 35 C 3 px Val( 2p) 0.64474 -0.07971 36 C 3 px Ryd( 3p) 0.00147 1.07446 37 C 3 py Val( 2p) 0.69468 -0.13833 38 C 3 py Ryd( 3p) 0.00060 0.88433 39 C 3 pz Val( 2p) 0.73714 -0.17455 40 C 3 pz Ryd( 3p) 0.00009 0.63482 41 C 3 dxy Ryd( 3d) 0.00014 2.37685 42 C 3 dxz Ryd( 3d) 0.00007 1.86212 43 C 3 dyz Ryd( 3d) 0.00000 1.87654 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.50744 45 C 3 dz2 Ryd( 3d) 0.00004 2.20109 46 H 4 S Val( 1S) 0.38652 0.07785 47 H 4 S Ryd( 2S) 0.00050 0.61323 48 H 4 px Ryd( 2p) 0.00013 2.53981 49 H 4 py Ryd( 2p) 0.00019 2.86182 50 H 4 pz Ryd( 2p) 0.00004 2.20193 51 H 5 S Val( 1S) 0.51833 0.03416 52 H 5 S Ryd( 2S) 0.00011 0.74153 53 H 5 px Ryd( 2p) 0.00019 2.94979 54 H 5 py Ryd( 2p) 0.00000 2.40717 55 H 5 pz Ryd( 2p) 0.00001 2.23557 56 H 6 S Val( 1S) 0.38652 0.07785 57 H 6 S Ryd( 2S) 0.00050 0.61323 58 H 6 px Ryd( 2p) 0.00013 2.53979 59 H 6 py Ryd( 2p) 0.00019 2.86183 60 H 6 pz Ryd( 2p) 0.00004 2.20193 61 H 7 S Val( 1S) 0.53135 0.01285 62 H 7 S Ryd( 2S) 0.00011 0.72811 63 H 7 px Ryd( 2p) 0.00005 2.51094 64 H 7 py Ryd( 2p) 0.00017 2.81825 65 H 7 pz Ryd( 2p) 0.00000 2.22046 66 H 8 S Val( 1S) 0.37762 0.09669 67 H 8 S Ryd( 2S) 0.00042 0.62409 68 H 8 px Ryd( 2p) 0.00019 3.02215 69 H 8 py Ryd( 2p) 0.00009 2.42035 70 H 8 pz Ryd( 2p) 0.00008 2.22408 71 H 9 S Val( 1S) 0.53135 0.01285 72 H 9 S Ryd( 2S) 0.00011 0.72811 73 H 9 px Ryd( 2p) 0.00005 2.51093 74 H 9 py Ryd( 2p) 0.00017 2.81826 75 H 9 pz Ryd( 2p) 0.00000 2.22046 76 B 10 S Cor( 1S) 0.99966 -6.65435 77 B 10 S Val( 2S) 0.38292 -0.01075 78 B 10 S Ryd( 3S) 0.00021 0.64752 79 B 10 S Ryd( 4S) 0.00005 3.32460 80 B 10 px Val( 2p) 0.34373 0.12969 81 B 10 px Ryd( 3p) 0.00203 0.48074 82 B 10 py Val( 2p) 0.40080 0.15757 83 B 10 py Ryd( 3p) 0.00201 0.58618 84 B 10 pz Val( 2p) 0.14837 -0.01436 85 B 10 pz Ryd( 3p) 0.00030 0.45113 86 B 10 dxy Ryd( 3d) 0.00048 1.99870 87 B 10 dxz Ryd( 3d) 0.00018 1.45860 88 B 10 dyz Ryd( 3d) 0.00027 1.45714 89 B 10 dx2y2 Ryd( 3d) 0.00058 1.95991 90 B 10 dz2 Ryd( 3d) 0.00015 1.80133 91 B 11 S Cor( 1S) 0.99966 -6.65435 92 B 11 S Val( 2S) 0.38292 -0.01075 93 B 11 S Ryd( 3S) 0.00021 0.64751 94 B 11 S Ryd( 4S) 0.00005 3.32461 95 B 11 px Val( 2p) 0.34373 0.12969 96 B 11 px Ryd( 3p) 0.00203 0.48075 97 B 11 py Val( 2p) 0.40079 0.15757 98 B 11 py Ryd( 3p) 0.00201 0.58618 99 B 11 pz Val( 2p) 0.14837 -0.01436 100 B 11 pz Ryd( 3p) 0.00030 0.45113 101 B 11 dxy Ryd( 3d) 0.00048 1.99871 102 B 11 dxz Ryd( 3d) 0.00018 1.45860 103 B 11 dyz Ryd( 3d) 0.00027 1.45714 104 B 11 dx2y2 Ryd( 3d) 0.00058 1.95990 105 B 11 dz2 Ryd( 3d) 0.00015 1.80133 106 B 12 S Cor( 1S) 0.99963 -6.61939 107 B 12 S Val( 2S) 0.37107 0.02005 108 B 12 S Ryd( 3S) 0.00026 0.82139 109 B 12 S Ryd( 4S) 0.00006 3.10840 110 B 12 px Val( 2p) 0.43885 0.16342 111 B 12 px Ryd( 3p) 0.00182 0.60517 112 B 12 py Val( 2p) 0.34246 0.12168 113 B 12 py Ryd( 3p) 0.00257 0.44154 114 B 12 pz Val( 2p) 0.29654 -0.01683 115 B 12 pz Ryd( 3p) 0.00080 0.45549 116 B 12 dxy Ryd( 3d) 0.00053 1.97790 117 B 12 dxz Ryd( 3d) 0.00030 1.47531 118 B 12 dyz Ryd( 3d) 0.00000 1.49775 119 B 12 dx2y2 Ryd( 3d) 0.00042 2.08245 120 B 12 dz2 Ryd( 3d) 0.00011 1.83304 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27689 0.99958 2.27442 0.00289 3.27689 C 2 -0.27689 0.99958 2.27442 0.00289 3.27689 C 3 -0.69216 0.99958 2.68960 0.00298 3.69216 H 4 0.11262 0.00000 0.38652 0.00086 0.38738 H 5 -0.01864 0.00000 0.51833 0.00031 0.51864 H 6 0.11262 0.00000 0.38652 0.00086 0.38738 H 7 -0.03168 0.00000 0.53135 0.00033 0.53168 H 8 0.12160 0.00000 0.37762 0.00078 0.37840 H 9 -0.03168 0.00000 0.53135 0.00033 0.53168 B 10 0.21826 0.99966 1.27581 0.00627 2.28174 B 11 0.21825 0.99966 1.27582 0.00627 2.28175 B 12 0.04459 0.99963 1.44892 0.00686 2.45541 ======================================================================= * Total * -0.50000 5.99769 13.97067 0.03164 20.00000 Natural Population -------------------------------------------------------- Core 5.99769 ( 99.9615% of 6) Valence 13.97067 ( 99.7905% of 14) Natural Minimal Basis 19.96836 ( 99.8418% of 20) Natural Rydberg Basis 0.03164 ( 0.1582% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.61)2p( 1.66) C 2 [core]2S( 0.61)2p( 1.66) C 3 [core]2S( 0.61)2p( 2.08) H 4 1S( 0.39) H 5 1S( 0.52) H 6 1S( 0.39) H 7 1S( 0.53) H 8 1S( 0.38) H 9 1S( 0.53) B 10 [core]2S( 0.38)2p( 0.89) B 11 [core]2S( 0.38)2p( 0.89) B 12 [core]2S( 0.37)2p( 1.08)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.99579 1.00421 6 12 0 2 2 4 0.11 2(2) 0.90 18.99579 1.00421 6 12 0 2 2 4 0.11 3(1) 0.80 19.12115 0.87885 6 13 0 1 1 3 0.11 4(2) 0.80 19.12115 0.87885 6 13 0 1 1 3 0.11 5(1) 0.70 18.36101 1.63899 6 13 0 1 1 6 0.02 6(2) 0.70 18.36101 1.63899 6 13 0 1 1 6 0.02 7(1) 0.60 16.22361 3.77639 6 4 0 10 0 12 0.32 8(2) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 9(3) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 10(4) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 11(5) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 12(6) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 13(7) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 14(8) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 15(9) 0.60 16.18368 3.81632 6 4 0 10 0 12 0.32 16(1) 0.50 14.82158 5.17842 6 1 0 13 0 15 0.32 17(2) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 18(3) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 19(4) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 20(5) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 21(6) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 22(7) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 23(8) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 24(9) 0.50 14.78166 5.21834 6 1 0 13 0 15 0.32 25(1) 0.80 19.12115 0.87885 6 13 0 1 1 3 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99770 ( 99.962% of 6) Valence Lewis 13.12346 ( 93.739% of 14) ================== ============================ Total Lewis 19.12115 ( 95.606% of 20) ----------------------------------------------------- Valence non-Lewis 0.86017 ( 4.301% of 20) Rydberg non-Lewis 0.01868 ( 0.093% of 20) ================== ============================ Total non-Lewis 0.87885 ( 4.394% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99431) BD ( 1) C 1 - H 4 ( 61.44%) 0.7839* C 1 s( 25.04%)p 2.99( 74.90%)d 0.00( 0.06%) -0.0002 0.5002 -0.0126 -0.0003 0.4061 0.0081 -0.7641 -0.0130 0.0002 0.0000 -0.0169 0.0000 0.0000 -0.0116 -0.0121 ( 38.56%) 0.6209* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0119 0.0201 0.0000 2. (0.99327) BD ( 1) C 1 - B 10 ( 67.08%) 0.8190* C 1 s( 35.13%)p 1.85( 64.86%)d 0.00( 0.02%) 0.0000 -0.5926 -0.0063 0.0004 0.8042 -0.0086 0.0393 0.0153 -0.0001 0.0000 -0.0023 0.0000 0.0000 -0.0110 0.0053 ( 32.92%) 0.5738* B 10 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) 0.0001 -0.5611 0.0069 -0.0012 -0.8256 -0.0226 -0.0265 0.0346 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0301 0.0130 3. (0.99381) BD ( 1) C 1 - B 12 ( 66.38%) 0.8147* C 1 s( 39.76%)p 1.51( 60.23%)d 0.00( 0.01%) 0.0000 0.6306 0.0043 0.0006 0.4337 0.0109 0.6434 -0.0126 -0.0003 0.0000 0.0102 0.0000 0.0000 -0.0026 -0.0039 ( 33.62%) 0.5798* B 12 s( 31.99%)p 2.12( 67.93%)d 0.00( 0.09%) -0.0002 0.5655 -0.0080 0.0019 -0.4239 0.0159 -0.7054 -0.0411 0.0000 0.0000 0.0261 0.0000 0.0000 -0.0091 -0.0097 4. (0.99431) BD ( 1) C 2 - H 6 ( 61.44%) 0.7839* C 2 s( 25.04%)p 2.99( 74.90%)d 0.00( 0.06%) -0.0002 0.5002 -0.0126 -0.0003 0.4060 0.0081 0.7642 0.0130 0.0004 0.0000 0.0169 0.0000 0.0000 -0.0116 -0.0121 ( 38.56%) 0.6209* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0119 -0.0201 0.0000 5. (0.99327) BD ( 1) C 2 - B 11 ( 67.08%) 0.8190* C 2 s( 35.13%)p 1.85( 64.86%)d 0.00( 0.02%) 0.0000 -0.5926 -0.0063 0.0004 0.8042 -0.0086 -0.0393 -0.0153 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0110 0.0053 ( 32.92%) 0.5738* B 11 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) 0.0001 -0.5611 0.0069 -0.0012 -0.8256 -0.0226 0.0265 -0.0346 -0.0001 0.0000 0.0031 0.0000 0.0000 -0.0301 0.0130 6. (0.99381) BD ( 1) C 2 - B 12 ( 66.38%) 0.8147* C 2 s( 39.76%)p 1.51( 60.23%)d 0.00( 0.01%) 0.0000 0.6306 0.0043 0.0006 0.4337 0.0109 -0.6434 0.0126 -0.0004 0.0000 -0.0102 0.0000 0.0000 -0.0026 -0.0039 ( 33.62%) 0.5798* B 12 s( 31.99%)p 2.12( 67.93%)d 0.00( 0.09%) -0.0002 0.5655 -0.0080 0.0019 -0.4239 0.0159 0.7054 0.0411 0.0001 0.0000 -0.0261 0.0000 0.0000 -0.0091 -0.0097 7. (0.99385) BD ( 1) C 3 - H 8 ( 62.36%) 0.7897* C 3 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 -0.5181 0.0102 0.0003 0.8550 0.0128 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0075 ( 37.64%) 0.6135* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0044 -0.0218 0.0000 0.0000 8. (0.99381) BD ( 1) C 3 - B 10 ( 66.85%) 0.8176* C 3 s( 36.53%)p 1.74( 63.45%)d 0.00( 0.01%) 0.0000 0.6044 0.0085 0.0000 0.3663 -0.0206 -0.7070 -0.0048 0.0001 0.0000 -0.0092 0.0000 0.0000 -0.0055 -0.0006 ( 33.15%) 0.5758* B 10 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.08%) -0.0001 0.5819 -0.0038 0.0043 -0.4163 -0.0417 0.6968 -0.0012 -0.0004 0.0000 -0.0231 0.0000 0.0000 -0.0150 -0.0088 9. (0.86263) BD ( 2) C 3 - B 10 ( 85.06%) 0.9223* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9999 -0.0092 0.0000 0.0089 0.0000 0.0000 0.0000 ( 14.94%) 0.3865* B 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 0.9977 -0.0460 0.0000 -0.0195 0.0460 0.0000 0.0000 10. (0.99381) BD ( 1) C 3 - B 11 ( 66.85%) 0.8176* C 3 s( 36.53%)p 1.74( 63.45%)d 0.00( 0.01%) 0.0000 0.6044 0.0085 0.0000 0.3663 -0.0206 0.7070 0.0048 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0055 -0.0006 ( 33.15%) 0.5758* B 11 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.08%) -0.0001 0.5819 -0.0038 0.0043 -0.4162 -0.0417 -0.6968 0.0012 -0.0003 0.0000 0.0231 0.0000 0.0000 -0.0150 -0.0088 11. (0.99384) BD ( 1) H 5 - B 12 ( 51.97%) 0.7209* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0190 0.0000 0.0000 ( 48.03%) 0.6930* B 12 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.05%) -0.0004 0.6000 0.0122 -0.0011 0.7995 -0.0126 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0093 12. (0.99473) BD ( 1) H 7 - B 11 ( 53.29%) 0.7300* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0093 -0.0172 0.0000 ( 46.71%) 0.6835* B 11 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) -0.0003 0.5882 0.0079 -0.0033 -0.3760 0.0036 0.7153 -0.0154 0.0001 0.0000 -0.0193 0.0000 0.0000 -0.0150 -0.0108 13. (0.99473) BD ( 1) H 9 - B 10 ( 53.29%) 0.7300* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0093 0.0172 0.0000 ( 46.71%) 0.6835* B 10 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) -0.0003 0.5882 0.0079 -0.0033 -0.3759 0.0036 -0.7153 0.0154 0.0002 0.0000 0.0193 0.0000 0.0000 -0.0150 -0.0108 14. (0.99958) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.99958) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99958) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99966) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99966) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.33328) LP ( 1) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.9999 -0.0085 0.0000 0.0036 0.0139 0.0000 0.0000 21. (0.33328) LP*( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.9999 -0.0085 0.0000 0.0036 -0.0139 0.0000 0.0000 22. (0.14892) LP*( 1) B 11 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.9981 -0.0443 0.0000 -0.0060 -0.0413 0.0000 0.0000 23. (0.29760) LP*( 1) B 12 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.9982 -0.0510 0.0000 -0.0309 0.0000 0.0000 0.0000 24. (0.00098) RY*( 1) C 1 s( 1.25%)p71.40( 89.33%)d 7.53( 9.42%) 0.0000 -0.0260 0.1062 -0.0233 0.0054 0.3923 -0.0056 -0.8599 0.0000 0.0001 0.2584 -0.0001 0.0000 0.1647 0.0171 25. (0.00053) RY*( 2) C 1 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 0.0000 -0.0040 0.0042 0.0021 0.0004 0.8926 -0.0021 0.4275 0.0000 -0.0005 -0.0247 0.0001 0.0000 0.1406 0.0108 26. (0.00005) RY*( 3) C 1 s( 80.78%)p 0.00( 0.06%)d 0.24( 19.16%) 27. (0.00004) RY*( 4) C 1 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 28. (0.00002) RY*( 5) C 1 s( 3.74%)p 0.68( 2.54%)d25.03( 93.71%) 29. (0.00000) RY*( 6) C 1 s( 14.90%)p 0.68( 10.08%)d 5.04( 75.02%) 30. (0.00000) RY*( 7) C 1 s( 99.17%)p 0.00( 0.03%)d 0.01( 0.80%) 31. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 32. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 73.55%)d 0.36( 26.45%) 33. (0.00001) RY*(10) C 1 s( 0.22%)p 0.10( 0.02%)d99.99( 99.75%) 34. (0.00098) RY*( 1) C 2 s( 1.25%)p71.41( 89.33%)d 7.53( 9.42%) 0.0000 -0.0260 0.1062 -0.0233 0.0054 0.3922 0.0056 0.8599 0.0000 0.0000 -0.2584 -0.0001 -0.0001 0.1647 0.0171 35. (0.00053) RY*( 2) C 2 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 0.0000 -0.0040 0.0042 0.0021 0.0004 0.8926 0.0021 -0.4275 0.0000 -0.0004 0.0247 0.0000 0.0000 0.1406 0.0108 36. (0.00005) RY*( 3) C 2 s( 80.78%)p 0.00( 0.06%)d 0.24( 19.16%) 37. (0.00004) RY*( 4) C 2 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 38. (0.00002) RY*( 5) C 2 s( 3.74%)p 0.68( 2.54%)d25.03( 93.71%) 39. (0.00000) RY*( 6) C 2 s( 14.90%)p 0.68( 10.09%)d 5.03( 75.01%) 40. (0.00000) RY*( 7) C 2 s( 99.17%)p 0.00( 0.03%)d 0.01( 0.80%) 41. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 42. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 73.55%)d 0.36( 26.45%) 43. (0.00001) RY*(10) C 2 s( 0.22%)p 0.10( 0.02%)d99.99( 99.76%) 44. (0.00095) RY*( 1) C 3 s( 2.22%)p40.16( 89.30%)d 3.81( 8.48%) 0.0000 -0.0298 0.1438 -0.0258 -0.0117 -0.9449 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.2911 -0.0002 45. (0.00057) RY*( 2) C 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9952 0.0000 -0.0002 -0.0978 0.0000 0.0000 0.0000 0.0000 46. (0.00008) RY*( 3) C 3 s( 87.76%)p 0.00( 0.17%)d 0.14( 12.07%) 47. (0.00004) RY*( 4) C 3 s( 0.00%)p 1.00( 58.92%)d 0.70( 41.08%) 48. (0.00002) RY*( 5) C 3 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 49. (0.00000) RY*( 6) C 3 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 50. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 41.09%)d 1.43( 58.91%) 51. (0.00000) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*( 9) C 3 s( 8.89%)p 1.17( 10.40%)d 9.08( 80.71%) 53. (0.00000) RY*(10) C 3 s( 1.29%)p 0.02( 0.03%)d76.74( 98.68%) 54. (0.00051) RY*( 1) H 4 s( 99.43%)p 0.01( 0.57%) -0.0038 0.9971 -0.0263 0.0708 0.0000 55. (0.00010) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 56. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 57. (0.00001) RY*( 4) H 4 s( 0.61%)p99.99( 99.39%) 58. (0.00011) RY*( 1) H 5 s( 99.86%)p 0.00( 0.14%) -0.0015 0.9993 -0.0373 0.0000 0.0000 59. (0.00000) RY*( 2) H 5 s( 0.17%)p99.99( 99.83%) 60. (0.00000) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 62. (0.00051) RY*( 1) H 6 s( 99.43%)p 0.01( 0.57%) -0.0038 0.9971 -0.0263 -0.0708 0.0000 63. (0.00010) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 64. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 6 s( 0.61%)p99.99( 99.39%) 66. (0.00011) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0008 0.9992 0.0400 -0.0086 0.0001 67. (0.00000) RY*( 2) H 7 s( 0.17%)p99.99( 99.83%) 68. (0.00001) RY*( 3) H 7 s( 0.04%)p99.99( 99.96%) 69. (0.00000) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 70. (0.00042) RY*( 1) H 8 s( 99.52%)p 0.00( 0.48%) -0.0059 0.9976 0.0695 0.0000 -0.0001 71. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 74. (0.00011) RY*( 1) H 9 s( 99.83%)p 0.00( 0.17%) -0.0008 0.9992 0.0400 0.0086 0.0001 75. (0.00000) RY*( 2) H 9 s( 0.17%)p99.99( 99.83%) 76. (0.00001) RY*( 3) H 9 s( 0.04%)p99.99( 99.96%) 77. (0.00000) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 78. (0.00188) RY*( 1) B 10 s( 0.02%)p99.99( 90.18%)d99.99( 9.80%) 0.0000 0.0123 -0.0065 -0.0009 0.0217 0.3643 0.0305 0.8762 0.0000 -0.0001 0.2625 -0.0001 -0.0001 -0.1656 -0.0403 79. (0.00142) RY*( 2) B 10 s( 0.03%)p99.99( 98.13%)d52.55( 1.84%) 0.0000 -0.0039 0.0033 0.0180 0.0400 -0.9066 -0.0228 0.3965 0.0000 -0.0002 0.0199 0.0000 0.0000 0.1338 0.0083 80. (0.00023) RY*( 3) B 10 s( 0.00%)p 1.00( 1.49%)d66.29( 98.51%) 0.0000 0.0000 0.0018 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0386 0.1156 0.0005 0.9386 -0.3227 -0.0002 0.0002 81. (0.00018) RY*( 4) B 10 s( 97.23%)p 0.00( 0.09%)d 0.03( 2.68%) 0.0000 0.0024 0.9787 0.1198 0.0040 0.0035 0.0115 -0.0267 -0.0001 -0.0001 0.1420 -0.0018 0.0006 0.0378 0.0724 82. (0.00008) RY*( 5) B 10 s( 1.70%)p 1.01( 1.71%)d56.87( 96.59%) 83. (0.00005) RY*( 6) B 10 s( 80.72%)p 0.02( 1.34%)d 0.22( 17.94%) 84. (0.00000) RY*( 7) B 10 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 85. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 86. (0.00001) RY*( 9) B 10 s( 11.85%)p 0.74( 8.76%)d 6.70( 79.39%) 87. (0.00000) RY*(10) B 10 s( 8.49%)p 0.00( 0.01%)d10.78( 91.50%) 88. (0.00188) RY*( 1) B 11 s( 0.02%)p99.99( 90.18%)d99.99( 9.80%) 0.0000 0.0123 -0.0065 -0.0009 0.0217 0.3643 -0.0305 -0.8762 0.0000 -0.0001 -0.2625 -0.0001 0.0000 -0.1656 -0.0403 89. (0.00142) RY*( 2) B 11 s( 0.03%)p99.99( 98.13%)d52.55( 1.84%) 0.0000 -0.0039 0.0033 0.0180 0.0400 -0.9066 0.0228 -0.3965 0.0000 -0.0003 -0.0199 0.0000 0.0000 0.1338 0.0083 90. (0.00020) RY*( 3) B 11 s( 0.00%)p 1.00( 1.41%)d69.88( 98.59%) 0.0000 0.0000 0.0016 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0242 0.1163 -0.0004 0.9388 0.3233 -0.0004 0.0003 91. (0.00018) RY*( 4) B 11 s( 97.23%)p 0.00( 0.09%)d 0.03( 2.68%) 0.0000 0.0024 0.9787 0.1198 0.0040 0.0035 -0.0115 0.0267 0.0000 -0.0001 -0.1420 -0.0015 -0.0006 0.0378 0.0724 92. (0.00008) RY*( 5) B 11 s( 1.70%)p 1.01( 1.71%)d56.85( 96.59%) 93. (0.00005) RY*( 6) B 11 s( 80.72%)p 0.02( 1.34%)d 0.22( 17.94%) 94. (0.00000) RY*( 7) B 11 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 95. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 96. (0.00001) RY*( 9) B 11 s( 8.96%)p 0.96( 8.60%)d 9.20( 82.44%) 97. (0.00000) RY*(10) B 11 s( 11.38%)p 0.02( 0.17%)d 7.77( 88.45%) 98. (0.00186) RY*( 1) B 12 s( 0.31%)p99.99( 90.28%)d29.89( 9.41%) 0.0000 0.0088 0.0529 0.0164 -0.0307 -0.9497 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.3052 -0.0301 99. (0.00160) RY*( 2) B 12 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.9935 0.0000 0.0001 0.1001 0.0000 0.0001 0.0000 0.0000 100. (0.00017) RY*( 3) B 12 s( 96.65%)p 0.01( 1.12%)d 0.02( 2.23%) 0.0000 0.0003 0.9800 0.0776 -0.0172 0.1043 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0001 0.0000 0.1493 0.0047 101. (0.00006) RY*( 4) B 12 s( 81.86%)p 0.01( 0.67%)d 0.21( 17.47%) 102. (0.00006) RY*( 5) B 12 s( 0.00%)p 1.00( 1.14%)d86.87( 98.86%) 103. (0.00004) RY*( 6) B 12 s( 0.00%)p 1.00( 73.82%)d 0.35( 26.18%) 104. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00( 26.28%)d 2.81( 73.72%) 105. (0.00000) RY*( 8) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 106. (0.00001) RY*( 9) B 12 s( 11.70%)p 0.68( 8.01%)d 6.87( 80.30%) 107. (0.00000) RY*(10) B 12 s( 9.49%)p 0.00( 0.00%)d 9.54( 90.51%) 108. (0.00545) BD*( 1) C 1 - H 4 ( 38.56%) 0.6209* C 1 s( 25.04%)p 2.99( 74.90%)d 0.00( 0.06%) 0.0002 -0.5002 0.0126 0.0003 -0.4061 -0.0081 0.7641 0.0130 -0.0002 0.0000 0.0169 0.0000 0.0000 0.0116 0.0121 ( 61.44%) -0.7839* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0119 -0.0201 0.0000 109. (0.00531) BD*( 1) C 1 - B 10 ( 32.92%) 0.5738* C 1 s( 35.13%)p 1.85( 64.86%)d 0.00( 0.02%) 0.0000 0.5926 0.0063 -0.0004 -0.8042 0.0086 -0.0393 -0.0153 0.0001 0.0000 0.0023 0.0000 0.0000 0.0110 -0.0053 ( 67.08%) -0.8190* B 10 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) -0.0001 0.5611 -0.0069 0.0012 0.8256 0.0226 0.0265 -0.0346 0.0000 0.0000 0.0031 0.0000 0.0000 0.0301 -0.0130 110. (0.00496) BD*( 1) C 1 - B 12 ( 33.62%) 0.5798* C 1 s( 39.76%)p 1.51( 60.23%)d 0.00( 0.01%) 0.0000 -0.6306 -0.0043 -0.0006 -0.4337 -0.0109 -0.6434 0.0126 0.0003 0.0000 -0.0102 0.0000 0.0000 0.0026 0.0039 ( 66.38%) -0.8147* B 12 s( 31.99%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0002 -0.5655 0.0080 -0.0019 0.4239 -0.0159 0.7054 0.0411 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0091 0.0097 111. (0.00545) BD*( 1) C 2 - H 6 ( 38.56%) 0.6209* C 2 s( 25.04%)p 2.99( 74.90%)d 0.00( 0.06%) 0.0002 -0.5002 0.0126 0.0003 -0.4060 -0.0081 -0.7642 -0.0130 -0.0004 0.0000 -0.0169 0.0000 0.0000 0.0116 0.0121 ( 61.44%) -0.7839* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0119 0.0201 0.0000 112. (0.00531) BD*( 1) C 2 - B 11 ( 32.92%) 0.5738* C 2 s( 35.13%)p 1.85( 64.86%)d 0.00( 0.02%) 0.0000 0.5926 0.0063 -0.0004 -0.8042 0.0086 0.0393 0.0153 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0110 -0.0053 ( 67.08%) -0.8190* B 11 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) -0.0001 0.5611 -0.0069 0.0012 0.8256 0.0226 -0.0265 0.0346 0.0001 0.0000 -0.0031 0.0000 0.0000 0.0301 -0.0130 113. (0.00496) BD*( 1) C 2 - B 12 ( 33.62%) 0.5798* C 2 s( 39.76%)p 1.51( 60.23%)d 0.00( 0.01%) 0.0000 -0.6306 -0.0043 -0.0006 -0.4337 -0.0109 0.6434 -0.0126 0.0004 0.0000 0.0102 0.0000 0.0000 0.0026 0.0039 ( 66.38%) -0.8147* B 12 s( 31.99%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0002 -0.5655 0.0080 -0.0019 0.4239 -0.0159 -0.7054 -0.0411 -0.0001 0.0000 0.0261 0.0000 0.0000 0.0091 0.0097 114. (0.00599) BD*( 1) C 3 - H 8 ( 37.64%) 0.6135* C 3 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) -0.0002 0.5181 -0.0102 -0.0003 -0.8550 -0.0128 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0075 ( 62.36%) -0.7897* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0044 0.0218 0.0000 0.0000 115. (0.00442) BD*( 1) C 3 - B 10 ( 33.15%) 0.5758* C 3 s( 36.53%)p 1.74( 63.45%)d 0.00( 0.01%) 0.0000 -0.6044 -0.0085 0.0000 -0.3663 0.0206 0.7070 0.0048 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0055 0.0006 ( 66.85%) -0.8176* B 10 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.08%) 0.0001 -0.5819 0.0038 -0.0043 0.4163 0.0417 -0.6968 0.0012 0.0004 0.0000 0.0231 0.0000 0.0000 0.0150 0.0088 116. (0.02352) BD*( 2) C 3 - B 10 ( 14.94%) 0.3865* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9999 0.0092 0.0000 -0.0089 0.0000 0.0000 0.0000 ( 85.06%) -0.9223* B 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0004 0.0000 -0.9977 0.0460 0.0000 0.0195 -0.0460 0.0000 0.0000 117. (0.00442) BD*( 1) C 3 - B 11 ( 33.15%) 0.5758* C 3 s( 36.53%)p 1.74( 63.45%)d 0.00( 0.01%) 0.0000 -0.6044 -0.0085 0.0000 -0.3663 0.0206 -0.7070 -0.0048 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0055 0.0006 ( 66.85%) -0.8176* B 11 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.08%) 0.0001 -0.5819 0.0038 -0.0043 0.4162 0.0417 0.6968 -0.0012 0.0003 0.0000 -0.0231 0.0000 0.0000 0.0150 0.0088 118. (0.00422) BD*( 1) H 5 - B 12 ( 48.03%) 0.6930* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0190 0.0000 0.0000 ( 51.97%) -0.7209* B 12 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.05%) 0.0004 -0.6000 -0.0122 0.0011 -0.7995 0.0126 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0093 119. (0.00318) BD*( 1) H 7 - B 11 ( 46.71%) 0.6835* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0093 0.0172 0.0000 ( 53.29%) -0.7300* B 11 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0003 -0.5882 -0.0079 0.0033 0.3760 -0.0036 -0.7153 0.0154 -0.0001 0.0000 0.0193 0.0000 0.0000 0.0150 0.0108 120. (0.00318) BD*( 1) H 9 - B 10 ( 46.71%) 0.6835* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0093 -0.0172 0.0000 ( 53.29%) -0.7300* B 10 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0003 -0.5882 -0.0079 0.0033 0.3759 -0.0036 0.7153 -0.0154 -0.0002 0.0000 -0.0193 0.0000 0.0000 0.0150 0.0108 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 ======================================================================================== 2. BD ( 1) C 1 - B 10 90.0 181.8 90.0 183.9 2.2 90.0 359.5 2.3 3. BD ( 1) C 1 - B 12 90.0 57.3 90.0 54.8 2.4 90.0 241.3 4.1 5. BD ( 1) C 2 - B 11 90.0 178.2 90.0 176.1 2.2 90.0 0.5 2.3 6. BD ( 1) C 2 - B 12 90.0 302.7 90.0 305.2 2.4 90.0 118.7 4.1 8. BD ( 1) C 3 - B 10 90.0 300.0 90.0 295.9 4.1 90.0 123.4 3.3 9. BD ( 2) C 3 - B 10 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - B 11 90.0 60.0 90.0 64.1 4.1 90.0 236.6 3.3 20. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 21. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 11 -- -- 0.0 0.0 -- -- -- -- 23. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 4 / 78. RY*( 1) B 10 0.35 1.27 0.027 1. BD ( 1) C 1 - H 4 / 98. RY*( 1) B 12 0.40 1.25 0.028 1. BD ( 1) C 1 - H 4 /113. BD*( 1) C 2 - B 12 0.89 1.02 0.038 1. BD ( 1) C 1 - H 4 /115. BD*( 1) C 3 - B 10 0.73 1.00 0.034 2. BD ( 1) C 1 - B 10 / 45. RY*( 2) C 3 0.27 1.46 0.025 2. BD ( 1) C 1 - B 10 / 99. RY*( 2) B 12 0.71 0.98 0.033 2. BD ( 1) C 1 - B 10 /110. BD*( 1) C 1 - B 12 1.09 1.04 0.043 2. BD ( 1) C 1 - B 10 /113. BD*( 1) C 2 - B 12 0.31 1.04 0.023 2. BD ( 1) C 1 - B 10 /114. BD*( 1) C 3 - H 8 0.96 1.03 0.040 2. BD ( 1) C 1 - B 10 /118. BD*( 1) H 5 - B 12 1.05 1.06 0.042 3. BD ( 1) C 1 - B 12 / 35. RY*( 2) C 2 0.30 1.54 0.027 3. BD ( 1) C 1 - B 12 / 79. RY*( 2) B 10 0.52 1.03 0.029 3. BD ( 1) C 1 - B 12 /108. BD*( 1) C 1 - H 4 0.37 1.05 0.025 3. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - B 10 0.91 1.00 0.038 3. BD ( 1) C 1 - B 12 /111. BD*( 1) C 2 - H 6 1.03 1.05 0.042 3. BD ( 1) C 1 - B 12 /120. BD*( 1) H 9 - B 10 0.46 1.09 0.028 4. BD ( 1) C 2 - H 6 / 88. RY*( 1) B 11 0.35 1.27 0.027 4. BD ( 1) C 2 - H 6 / 98. RY*( 1) B 12 0.40 1.25 0.028 4. BD ( 1) C 2 - H 6 /110. BD*( 1) C 1 - B 12 0.89 1.02 0.038 4. BD ( 1) C 2 - H 6 /117. BD*( 1) C 3 - B 11 0.73 1.00 0.034 5. BD ( 1) C 2 - B 11 / 45. RY*( 2) C 3 0.27 1.46 0.025 5. BD ( 1) C 2 - B 11 / 99. RY*( 2) B 12 0.71 0.98 0.033 5. BD ( 1) C 2 - B 11 /110. BD*( 1) C 1 - B 12 0.31 1.04 0.023 5. BD ( 1) C 2 - B 11 /113. BD*( 1) C 2 - B 12 1.09 1.04 0.043 5. BD ( 1) C 2 - B 11 /114. BD*( 1) C 3 - H 8 0.96 1.03 0.040 5. BD ( 1) C 2 - B 11 /118. BD*( 1) H 5 - B 12 1.05 1.06 0.042 6. BD ( 1) C 2 - B 12 / 25. RY*( 2) C 1 0.30 1.54 0.027 6. BD ( 1) C 2 - B 12 / 89. RY*( 2) B 11 0.52 1.03 0.029 6. BD ( 1) C 2 - B 12 /108. BD*( 1) C 1 - H 4 1.03 1.05 0.042 6. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - H 6 0.37 1.05 0.025 6. BD ( 1) C 2 - B 12 /112. BD*( 1) C 2 - B 11 0.91 1.00 0.038 6. BD ( 1) C 2 - B 12 /119. BD*( 1) H 7 - B 11 0.46 1.09 0.028 7. BD ( 1) C 3 - H 8 / 78. RY*( 1) B 10 0.38 1.26 0.028 7. BD ( 1) C 3 - H 8 / 88. RY*( 1) B 11 0.38 1.26 0.028 7. BD ( 1) C 3 - H 8 /109. BD*( 1) C 1 - B 10 0.83 0.94 0.035 7. BD ( 1) C 3 - H 8 /112. BD*( 1) C 2 - B 11 0.83 0.94 0.035 8. BD ( 1) C 3 - B 10 / 89. RY*( 2) B 11 0.74 1.01 0.035 8. BD ( 1) C 3 - B 10 /108. BD*( 1) C 1 - H 4 0.65 1.03 0.033 8. BD ( 1) C 3 - B 10 /114. BD*( 1) C 3 - H 8 0.30 1.05 0.023 8. BD ( 1) C 3 - B 10 /117. BD*( 1) C 3 - B 11 1.05 1.04 0.042 8. BD ( 1) C 3 - B 10 /119. BD*( 1) H 7 - B 11 0.88 1.07 0.039 9. BD ( 2) C 3 - B 10 / 20. LP ( 1) C 1 4.49 0.10 0.030 9. BD ( 2) C 3 - B 10 / 22. LP*( 1) B 11 30.75 0.21 0.103 9. BD ( 2) C 3 - B 10 / 94. RY*( 7) B 11 0.54 0.71 0.027 9. BD ( 2) C 3 - B 10 /116. BD*( 2) C 3 - B 10 1.10 0.27 0.023 10. BD ( 1) C 3 - B 11 / 79. RY*( 2) B 10 0.74 1.01 0.035 10. BD ( 1) C 3 - B 11 /111. BD*( 1) C 2 - H 6 0.65 1.03 0.033 10. BD ( 1) C 3 - B 11 /114. BD*( 1) C 3 - H 8 0.30 1.05 0.023 10. BD ( 1) C 3 - B 11 /115. BD*( 1) C 3 - B 10 1.05 1.04 0.042 10. BD ( 1) C 3 - B 11 /120. BD*( 1) H 9 - B 10 0.88 1.07 0.039 11. BD ( 1) H 5 - B 12 / 24. RY*( 1) C 1 0.32 1.67 0.029 11. BD ( 1) H 5 - B 12 / 34. RY*( 1) C 2 0.32 1.67 0.029 11. BD ( 1) H 5 - B 12 /109. BD*( 1) C 1 - B 10 1.23 0.82 0.040 11. BD ( 1) H 5 - B 12 /112. BD*( 1) C 2 - B 11 1.23 0.82 0.040 12. BD ( 1) H 7 - B 11 / 34. RY*( 1) C 2 0.27 1.68 0.027 12. BD ( 1) H 7 - B 11 / 44. RY*( 1) C 3 0.34 1.70 0.030 12. BD ( 1) H 7 - B 11 /113. BD*( 1) C 2 - B 12 1.01 0.90 0.038 12. BD ( 1) H 7 - B 11 /115. BD*( 1) C 3 - B 10 1.13 0.88 0.040 13. BD ( 1) H 9 - B 10 / 24. RY*( 1) C 1 0.27 1.68 0.027 13. BD ( 1) H 9 - B 10 / 44. RY*( 1) C 3 0.34 1.70 0.030 13. BD ( 1) H 9 - B 10 /110. BD*( 1) C 1 - B 12 1.01 0.90 0.038 13. BD ( 1) H 9 - B 10 /117. BD*( 1) C 3 - B 11 1.13 0.88 0.040 14. CR ( 1) C 1 / 79. RY*( 2) B 10 0.76 10.51 0.113 14. CR ( 1) C 1 / 99. RY*( 2) B 12 0.89 10.50 0.122 14. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.30 10.56 0.071 15. CR ( 1) C 2 / 89. RY*( 2) B 11 0.76 10.51 0.113 15. CR ( 1) C 2 / 99. RY*( 2) B 12 0.89 10.50 0.122 15. CR ( 1) C 2 /113. BD*( 1) C 2 - B 12 0.30 10.56 0.071 16. CR ( 1) C 3 / 70. RY*( 1) H 8 0.25 10.68 0.065 16. CR ( 1) C 3 / 79. RY*( 2) B 10 0.75 10.48 0.112 16. CR ( 1) C 3 / 89. RY*( 2) B 11 0.75 10.48 0.112 17. CR ( 1) B 10 / 25. RY*( 2) C 1 0.26 7.61 0.056 17. CR ( 1) B 10 / 45. RY*( 2) C 3 0.28 7.57 0.059 17. CR ( 1) B 10 / 74. RY*( 1) H 9 0.28 7.39 0.057 17. CR ( 1) B 10 /110. BD*( 1) C 1 - B 12 0.43 7.15 0.070 17. CR ( 1) B 10 /114. BD*( 1) C 3 - H 8 0.29 7.14 0.057 17. CR ( 1) B 10 /117. BD*( 1) C 3 - B 11 0.45 7.13 0.072 18. CR ( 1) B 11 / 35. RY*( 2) C 2 0.26 7.61 0.056 18. CR ( 1) B 11 / 45. RY*( 2) C 3 0.28 7.57 0.059 18. CR ( 1) B 11 / 66. RY*( 1) H 7 0.28 7.39 0.057 18. CR ( 1) B 11 /113. BD*( 1) C 2 - B 12 0.43 7.15 0.070 18. CR ( 1) B 11 /114. BD*( 1) C 3 - H 8 0.29 7.14 0.057 18. CR ( 1) B 11 /115. BD*( 1) C 3 - B 10 0.45 7.13 0.072 19. CR ( 1) B 12 / 25. RY*( 2) C 1 0.29 7.58 0.059 19. CR ( 1) B 12 / 35. RY*( 2) C 2 0.29 7.58 0.059 19. CR ( 1) B 12 / 58. RY*( 1) H 5 0.28 7.37 0.057 19. CR ( 1) B 12 /108. BD*( 1) C 1 - H 4 0.28 7.09 0.057 19. CR ( 1) B 12 /109. BD*( 1) C 1 - B 10 0.51 7.05 0.076 19. CR ( 1) B 12 /111. BD*( 1) C 2 - H 6 0.28 7.09 0.057 19. CR ( 1) B 12 /112. BD*( 1) C 2 - B 11 0.51 7.05 0.076 20. LP ( 1) C 1 / 22. LP*( 1) B 11 0.27 0.11 0.010 20. LP ( 1) C 1 / 23. LP*( 1) B 12 49.38 0.11 0.117 20. LP ( 1) C 1 /103. RY*( 6) B 12 0.35 0.83 0.037 20. LP ( 1) C 1 /116. BD*( 2) C 3 - B 10 10.00 0.17 0.088 21. LP*( 1) C 2 / 22. LP*( 1) B 11 22.93 0.11 0.093 21. LP*( 1) C 2 / 23. LP*( 1) B 12 49.37 0.11 0.117 21. LP*( 1) C 2 /103. RY*( 6) B 12 0.35 0.83 0.037 22. LP*( 1) B 11 / 94. RY*( 7) B 11 0.84 0.50 0.067 22. LP*( 1) B 11 /116. BD*( 2) C 3 - B 10 3.96 0.06 0.046 23. LP*( 1) B 12 / 32. RY*( 9) C 1 0.32 0.99 0.042 23. LP*( 1) B 12 / 42. RY*( 9) C 2 0.32 0.99 0.042 23. LP*( 1) B 12 /103. RY*( 6) B 12 1.46 0.72 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6B3) 1. BD ( 1) C 1 - H 4 0.99431 -0.52421 113(v),115(v),98(v),78(v) 2. BD ( 1) C 1 - B 10 0.99327 -0.54965 110(g),118(v),114(v),99(v) 113(v),45(v) 3. BD ( 1) C 1 - B 12 0.99381 -0.57944 111(v),109(g),79(v),120(v) 108(g),35(v) 4. BD ( 1) C 2 - H 6 0.99431 -0.52421 110(v),117(v),98(v),88(v) 5. BD ( 1) C 2 - B 11 0.99327 -0.54965 113(g),118(v),114(v),99(v) 110(v),45(v) 6. BD ( 1) C 2 - B 12 0.99381 -0.57944 108(v),112(g),89(v),119(v) 111(g),25(v) 7. BD ( 1) C 3 - H 8 0.99385 -0.51389 109(v),112(v),78(v),88(v) 8. BD ( 1) C 3 - B 10 0.99381 -0.56538 117(g),119(v),89(v),108(v) 114(g) 9. BD ( 2) C 3 - B 10 0.86263 -0.23200 22(v),20(v),116(g),94(v) 10. BD ( 1) C 3 - B 11 0.99381 -0.56538 115(g),120(v),79(v),111(v) 114(g) 11. BD ( 1) H 5 - B 12 0.99384 -0.39606 109(v),112(v),24(v),34(v) 12. BD ( 1) H 7 - B 11 0.99473 -0.40802 115(v),113(v),44(v),34(v) 13. BD ( 1) H 9 - B 10 0.99473 -0.40802 117(v),110(v),44(v),24(v) 14. CR ( 1) C 1 0.99958 -10.06779 99(v),79(v),110(g) 15. CR ( 1) C 2 0.99958 -10.06779 99(v),89(v),113(g) 16. CR ( 1) C 3 0.99958 -10.03448 79(v),89(v),70(v) 17. CR ( 1) B 10 0.99966 -6.65466 117(v),110(v),114(v),45(v) 74(v),25(v) 18. CR ( 1) B 11 0.99966 -6.65466 115(v),113(v),114(v),45(v) 66(v),35(v) 19. CR ( 1) B 12 0.99963 -6.61980 109(v),112(v),25(v),35(v) 108(v),111(v),58(v) 20. LP ( 1) C 1 0.33328 -0.13228 21(r),23(v),116(v),103(v) 21. LP*( 1) C 2 0.33328 -0.13228 20(r),23(v),22(v),103(v) 22. LP*( 1) B 11 0.14892 -0.01868 21(v),116(v),23(r),94(g) 23. LP*( 1) B 12 0.29760 -0.02332 20(v),21(v),22(r),103(g) 32(v),42(v) 24. RY*( 1) C 1 0.00098 1.27063 25. RY*( 2) C 1 0.00053 0.95696 26. RY*( 3) C 1 0.00005 1.40320 27. RY*( 4) C 1 0.00004 1.51576 28. RY*( 5) C 1 0.00002 2.26465 29. RY*( 6) C 1 0.00000 2.08370 30. RY*( 7) C 1 0.00000 4.21738 31. RY*( 8) C 1 0.00000 1.85888 32. RY*( 9) C 1 0.00000 0.97091 33. RY*( 10) C 1 0.00001 2.16134 34. RY*( 1) C 2 0.00098 1.27063 35. RY*( 2) C 2 0.00053 0.95696 36. RY*( 3) C 2 0.00005 1.40321 37. RY*( 4) C 2 0.00004 1.51576 38. RY*( 5) C 2 0.00002 2.26464 39. RY*( 6) C 2 0.00000 2.08353 40. RY*( 7) C 2 0.00000 4.21743 41. RY*( 8) C 2 0.00000 1.85888 42. RY*( 9) C 2 0.00000 0.97089 43. RY*( 10) C 2 0.00001 2.16144 44. RY*( 1) C 3 0.00095 1.29511 45. RY*( 2) C 3 0.00057 0.91184 46. RY*( 3) C 3 0.00008 1.36192 47. RY*( 4) C 3 0.00004 1.10540 48. RY*( 5) C 3 0.00002 2.34693 49. RY*( 6) C 3 0.00000 4.25246 50. RY*( 7) C 3 0.00000 1.39189 51. RY*( 8) C 3 0.00000 1.87654 52. RY*( 9) C 3 0.00000 2.17087 53. RY*( 10) C 3 0.00000 2.14766 54. RY*( 1) H 4 0.00051 0.64206 55. RY*( 2) H 4 0.00010 2.40689 56. RY*( 3) H 4 0.00004 2.20193 57. RY*( 4) H 4 0.00001 2.95984 58. RY*( 1) H 5 0.00011 0.74966 59. RY*( 2) H 5 0.00000 2.93876 60. RY*( 3) H 5 0.00000 2.40717 61. RY*( 4) H 5 0.00001 2.23557 62. RY*( 1) H 6 0.00051 0.64206 63. RY*( 2) H 6 0.00010 2.40689 64. RY*( 3) H 6 0.00004 2.20193 65. RY*( 4) H 6 0.00001 2.95983 66. RY*( 1) H 7 0.00011 0.73475 67. RY*( 2) H 7 0.00000 2.50496 68. RY*( 3) H 7 0.00001 2.81494 69. RY*( 4) H 7 0.00000 2.22046 70. RY*( 1) H 8 0.00042 0.64968 71. RY*( 2) H 8 0.00009 2.42035 72. RY*( 3) H 8 0.00008 2.22408 73. RY*( 4) H 8 0.00000 2.98933 74. RY*( 1) H 9 0.00011 0.73475 75. RY*( 2) H 9 0.00000 2.50495 76. RY*( 3) H 9 0.00001 2.81495 77. RY*( 4) H 9 0.00000 2.22046 78. RY*( 1) B 10 0.00188 0.74507 79. RY*( 2) B 10 0.00142 0.44630 80. RY*( 3) B 10 0.00023 1.45256 81. RY*( 4) B 10 0.00018 0.61671 82. RY*( 5) B 10 0.00008 1.88300 83. RY*( 6) B 10 0.00005 3.22052 84. RY*( 7) B 10 0.00000 0.47299 85. RY*( 8) B 10 0.00000 1.44471 86. RY*( 9) B 10 0.00001 2.06585 87. RY*( 10) B 10 0.00000 1.79529 88. RY*( 1) B 11 0.00188 0.74507 89. RY*( 2) B 11 0.00142 0.44630 90. RY*( 3) B 11 0.00020 1.45348 91. RY*( 4) B 11 0.00018 0.61671 92. RY*( 5) B 11 0.00008 1.88300 93. RY*( 6) B 11 0.00005 3.22050 94. RY*( 7) B 11 0.00000 0.47725 95. RY*( 8) B 11 0.00000 1.44045 96. RY*( 9) B 11 0.00001 2.02667 97. RY*( 10) B 11 0.00000 1.83448 98. RY*( 1) B 12 0.00186 0.72757 99. RY*( 2) B 12 0.00160 0.43047 100. RY*( 3) B 12 0.00017 0.74576 101. RY*( 4) B 12 0.00006 3.06772 102. RY*( 5) B 12 0.00006 1.96508 103. RY*( 6) B 12 0.00004 0.69761 104. RY*( 7) B 12 0.00000 1.23969 105. RY*( 8) B 12 0.00000 1.49775 106. RY*( 9) B 12 0.00001 2.08965 107. RY*( 10) B 12 0.00000 1.81430 108. BD*( 1) C 1 - H 4 0.00545 0.46944 109. BD*( 1) C 1 - B 10 0.00531 0.42537 110. BD*( 1) C 1 - B 12 0.00496 0.49396 111. BD*( 1) C 2 - H 6 0.00545 0.46944 112. BD*( 1) C 2 - B 11 0.00531 0.42536 113. BD*( 1) C 2 - B 12 0.00496 0.49396 114. BD*( 1) C 3 - H 8 0.00599 0.48198 115. BD*( 1) C 3 - B 10 0.00442 0.47481 116. BD*( 2) C 3 - B 10 0.02352 0.03934 117. BD*( 1) C 3 - B 11 0.00442 0.47481 118. BD*( 1) H 5 - B 12 0.00422 0.51313 119. BD*( 1) H 7 - B 11 0.00318 0.50572 120. BD*( 1) H 9 - B 10 0.00318 0.50572 ------------------------------- Total Lewis 19.12115 ( 95.6058%) Valence non-Lewis 0.86017 ( 4.3009%) Rydberg non-Lewis 0.01868 ( 0.0934%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99958 -10.06670 2 C 1 S Val( 2S) 0.61149 -0.34446 3 C 1 S Ryd( 3S) 0.00019 1.18495 4 C 1 S Ryd( 4S) 0.00000 4.22350 5 C 1 px Val( 2p) 0.67687 -0.12839 6 C 1 px Ryd( 3p) 0.00076 0.93854 7 C 1 py Val( 2p) 0.65041 -0.09589 8 C 1 py Ryd( 3p) 0.00115 1.01832 9 C 1 pz Val( 2p) 0.26475 -0.11773 10 C 1 pz Ryd( 3p) 0.00004 0.64201 11 C 1 dxy Ryd( 3d) 0.00032 2.45106 12 C 1 dxz Ryd( 3d) 0.00001 1.85553 13 C 1 dyz Ryd( 3d) 0.00004 1.86508 14 C 1 dx2y2 Ryd( 3d) 0.00023 2.37444 15 C 1 dz2 Ryd( 3d) 0.00015 2.18971 16 C 2 S Cor( 1S) 0.99958 -10.06670 17 C 2 S Val( 2S) 0.61149 -0.34447 18 C 2 S Ryd( 3S) 0.00019 1.18495 19 C 2 S Ryd( 4S) 0.00000 4.22350 20 C 2 px Val( 2p) 0.67687 -0.12839 21 C 2 px Ryd( 3p) 0.00076 0.93854 22 C 2 py Val( 2p) 0.65041 -0.09589 23 C 2 py Ryd( 3p) 0.00115 1.01832 24 C 2 pz Val( 2p) 0.26474 -0.11773 25 C 2 pz Ryd( 3p) 0.00004 0.64201 26 C 2 dxy Ryd( 3d) 0.00032 2.45104 27 C 2 dxz Ryd( 3d) 0.00001 1.85553 28 C 2 dyz Ryd( 3d) 0.00004 1.86508 29 C 2 dx2y2 Ryd( 3d) 0.00023 2.37444 30 C 2 dz2 Ryd( 3d) 0.00015 2.18970 31 C 3 S Cor( 1S) 0.99955 -10.02653 32 C 3 S Val( 2S) 0.58935 -0.29495 33 C 3 S Ryd( 3S) 0.00024 1.20857 34 C 3 S Ryd( 4S) 0.00000 4.28222 35 C 3 px Val( 2p) 0.63348 -0.06200 36 C 3 px Ryd( 3p) 0.00144 1.08245 37 C 3 py Val( 2p) 0.68713 -0.12142 38 C 3 py Ryd( 3p) 0.00063 0.89081 39 C 3 pz Val( 2p) 0.09540 -0.04832 40 C 3 pz Ryd( 3p) 0.00001 0.67612 41 C 3 dxy Ryd( 3d) 0.00014 2.38480 42 C 3 dxz Ryd( 3d) 0.00004 1.91028 43 C 3 dyz Ryd( 3d) 0.00000 1.92384 44 C 3 dx2y2 Ryd( 3d) 0.00030 2.51643 45 C 3 dz2 Ryd( 3d) 0.00034 2.26298 46 H 4 S Val( 1S) 0.38902 0.07709 47 H 4 S Ryd( 2S) 0.00055 0.61299 48 H 4 px Ryd( 2p) 0.00013 2.53951 49 H 4 py Ryd( 2p) 0.00020 2.86172 50 H 4 pz Ryd( 2p) 0.00002 2.20208 51 H 5 S Val( 1S) 0.52259 0.03297 52 H 5 S Ryd( 2S) 0.00010 0.74106 53 H 5 px Ryd( 2p) 0.00020 2.94960 54 H 5 py Ryd( 2p) 0.00000 2.40656 55 H 5 pz Ryd( 2p) 0.00000 2.23565 56 H 6 S Val( 1S) 0.38902 0.07709 57 H 6 S Ryd( 2S) 0.00055 0.61299 58 H 6 px Ryd( 2p) 0.00013 2.53949 59 H 6 py Ryd( 2p) 0.00020 2.86173 60 H 6 pz Ryd( 2p) 0.00002 2.20208 61 H 7 S Val( 1S) 0.53277 0.01233 62 H 7 S Ryd( 2S) 0.00012 0.72799 63 H 7 px Ryd( 2p) 0.00005 2.51063 64 H 7 py Ryd( 2p) 0.00017 2.81822 65 H 7 pz Ryd( 2p) 0.00000 2.22044 66 H 8 S Val( 1S) 0.39485 0.09198 67 H 8 S Ryd( 2S) 0.00045 0.62224 68 H 8 px Ryd( 2p) 0.00023 3.02178 69 H 8 py Ryd( 2p) 0.00010 2.41825 70 H 8 pz Ryd( 2p) 0.00001 2.22593 71 H 9 S Val( 1S) 0.53277 0.01233 72 H 9 S Ryd( 2S) 0.00012 0.72799 73 H 9 px Ryd( 2p) 0.00005 2.51062 74 H 9 py Ryd( 2p) 0.00017 2.81823 75 H 9 pz Ryd( 2p) 0.00000 2.22044 76 B 10 S Cor( 1S) 0.99966 -6.65421 77 B 10 S Val( 2S) 0.38484 -0.00710 78 B 10 S Ryd( 3S) 0.00023 0.64971 79 B 10 S Ryd( 4S) 0.00006 3.32597 80 B 10 px Val( 2p) 0.34708 0.13020 81 B 10 px Ryd( 3p) 0.00194 0.48133 82 B 10 py Val( 2p) 0.40792 0.15782 83 B 10 py Ryd( 3p) 0.00194 0.58806 84 B 10 pz Val( 2p) 0.10555 -0.00480 85 B 10 pz Ryd( 3p) 0.00049 0.45391 86 B 10 dxy Ryd( 3d) 0.00049 1.99937 87 B 10 dxz Ryd( 3d) 0.00008 1.46248 88 B 10 dyz Ryd( 3d) 0.00008 1.46277 89 B 10 dx2y2 Ryd( 3d) 0.00062 1.96006 90 B 10 dz2 Ryd( 3d) 0.00021 1.80549 91 B 11 S Cor( 1S) 0.99966 -6.65421 92 B 11 S Val( 2S) 0.38484 -0.00710 93 B 11 S Ryd( 3S) 0.00023 0.64971 94 B 11 S Ryd( 4S) 0.00006 3.32597 95 B 11 px Val( 2p) 0.34708 0.13020 96 B 11 px Ryd( 3p) 0.00194 0.48133 97 B 11 py Val( 2p) 0.40791 0.15782 98 B 11 py Ryd( 3p) 0.00194 0.58806 99 B 11 pz Val( 2p) 0.10555 -0.00480 100 B 11 pz Ryd( 3p) 0.00049 0.45391 101 B 11 dxy Ryd( 3d) 0.00049 1.99938 102 B 11 dxz Ryd( 3d) 0.00008 1.46247 103 B 11 dyz Ryd( 3d) 0.00008 1.46277 104 B 11 dx2y2 Ryd( 3d) 0.00062 1.96005 105 B 11 dz2 Ryd( 3d) 0.00021 1.80549 106 B 12 S Cor( 1S) 0.99963 -6.61824 107 B 12 S Val( 2S) 0.36520 0.03153 108 B 12 S Ryd( 3S) 0.00028 0.82827 109 B 12 S Ryd( 4S) 0.00005 3.11266 110 B 12 px Val( 2p) 0.43721 0.16687 111 B 12 px Ryd( 3p) 0.00178 0.60721 112 B 12 py Val( 2p) 0.34273 0.12503 113 B 12 py Ryd( 3p) 0.00260 0.44292 114 B 12 pz Val( 2p) 0.16187 0.00875 115 B 12 pz Ryd( 3p) 0.00036 0.46292 116 B 12 dxy Ryd( 3d) 0.00053 1.97974 117 B 12 dxz Ryd( 3d) 0.00020 1.48575 118 B 12 dyz Ryd( 3d) 0.00000 1.50851 119 B 12 dx2y2 Ryd( 3d) 0.00042 2.08426 120 B 12 dz2 Ryd( 3d) 0.00019 1.84585 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20598 0.99958 2.20352 0.00289 3.20598 C 2 -0.20597 0.99958 2.20351 0.00289 3.20597 C 3 -0.00805 0.99955 2.00536 0.00314 3.00805 H 4 0.11008 0.00000 0.38902 0.00090 0.38992 H 5 -0.02290 0.00000 0.52259 0.00031 0.52290 H 6 0.11008 0.00000 0.38902 0.00090 0.38992 H 7 -0.03311 0.00000 0.53277 0.00034 0.53311 H 8 0.10436 0.00000 0.39485 0.00079 0.39564 H 9 -0.03311 0.00000 0.53277 0.00034 0.53311 B 10 0.24882 0.99966 1.24539 0.00613 2.25118 B 11 0.24882 0.99966 1.24539 0.00613 2.25118 B 12 0.18695 0.99963 1.30701 0.00641 2.31305 ======================================================================= * Total * 0.50000 5.99766 12.97119 0.03115 19.00000 Natural Population -------------------------------------------------------- Core 5.99766 ( 99.9609% of 6) Valence 12.97119 ( 99.7784% of 13) Natural Minimal Basis 18.96885 ( 99.8360% of 19) Natural Rydberg Basis 0.03115 ( 0.1640% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.61)2p( 1.59) C 2 [core]2S( 0.61)2p( 1.59) C 3 [core]2S( 0.59)2p( 1.42) H 4 1S( 0.39) H 5 1S( 0.52) H 6 1S( 0.39) H 7 1S( 0.53) H 8 1S( 0.39) H 9 1S( 0.53) B 10 [core]2S( 0.38)2p( 0.86) B 11 [core]2S( 0.38)2p( 0.86) B 12 [core]2S( 0.37)2p( 0.94) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.18838 0.81162 6 12 0 1 1 0 0.07 2(2) 0.90 18.18838 0.81162 6 12 0 1 1 0 0.07 3(1) 0.80 18.18838 0.81162 6 12 0 1 1 0 0.07 4(2) 0.80 18.18838 0.81162 6 12 0 1 1 0 0.07 5(1) 0.70 17.62433 1.37567 6 13 0 0 1 0 0.03 6(2) 0.70 18.18838 0.81162 6 12 0 1 1 0 0.07 7(3) 0.70 17.62433 1.37567 6 13 0 0 1 0 0.03 8(4) 0.70 18.18838 0.81162 6 12 0 1 1 0 0.07 9(5) 0.70 17.62433 1.37567 6 13 0 0 1 0 0.03 10(6) 0.70 18.18838 0.81162 6 12 0 1 1 0 0.07 11(7) 0.70 17.62433 1.37567 6 13 0 0 1 0 0.03 12(8) 0.70 18.18838 0.81162 6 12 0 1 1 0 0.07 13(9) 0.70 17.62433 1.37567 6 13 0 0 1 0 0.03 14(1) 0.60 15.50004 3.49996 6 6 0 7 2 0 0.27 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000017) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000003) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 15(2) 0.60 15.85644 3.14356 6 6 0 7 1 0 0.25 16(3) 0.60 15.70643 3.29357 6 6 0 7 1 0 0.27 17(4) 0.60 15.73141 3.26859 6 6 0 7 1 0 0.25 18(5) 0.60 15.70643 3.29357 6 6 0 7 1 0 0.27 19(6) 0.60 15.73141 3.26859 6 6 0 7 1 0 0.25 20(7) 0.60 15.70643 3.29357 6 6 0 7 1 0 0.27 21(8) 0.60 15.73141 3.26859 6 6 0 7 1 0 0.25 22(9) 0.60 15.70643 3.29357 6 6 0 7 1 0 0.27 23(1) 0.50 13.90740 5.09260 6 1 0 12 0 0 0.27 24(2) 0.50 13.90740 5.09260 6 1 0 12 0 0 0.27 25(1) 0.90 18.18838 0.81162 6 12 0 1 1 0 0.07 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99766 ( 99.961% of 6) Valence Lewis 12.19072 ( 93.775% of 13) ================== ============================ Total Lewis 18.18838 ( 95.728% of 19) ----------------------------------------------------- Valence non-Lewis 0.79381 ( 4.178% of 19) Rydberg non-Lewis 0.01781 ( 0.094% of 19) ================== ============================ Total non-Lewis 0.81162 ( 4.272% of 19) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99440) BD ( 1) C 1 - H 4 ( 61.21%) 0.7823* C 1 s( 24.97%)p 3.00( 74.97%)d 0.00( 0.06%) -0.0002 0.4995 -0.0133 -0.0002 0.4064 0.0084 -0.7644 -0.0129 0.0002 0.0000 -0.0168 0.0000 0.0000 -0.0116 -0.0131 ( 38.79%) 0.6228* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0012 -0.0119 0.0203 0.0000 2. (0.99330) BD ( 1) C 1 - B 10 ( 66.92%) 0.8180* C 1 s( 35.08%)p 1.85( 64.90%)d 0.00( 0.02%) 0.0000 -0.5923 -0.0062 0.0005 0.8044 -0.0088 0.0406 0.0153 -0.0001 0.0000 -0.0024 0.0000 0.0000 -0.0112 0.0063 ( 33.08%) 0.5752* B 10 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.11%) 0.0001 -0.5606 0.0062 -0.0011 -0.8260 -0.0226 -0.0248 0.0346 0.0001 0.0000 -0.0031 0.0000 0.0000 -0.0305 0.0133 3. (0.99363) BD ( 1) C 1 - B 12 ( 66.52%) 0.8156* C 1 s( 39.87%)p 1.51( 60.11%)d 0.00( 0.01%) 0.0000 0.6314 0.0035 0.0006 0.4329 0.0111 0.6430 -0.0124 -0.0002 0.0000 0.0100 0.0000 0.0000 -0.0027 -0.0062 ( 33.48%) 0.5786* B 12 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) -0.0002 0.5654 -0.0112 0.0010 -0.4239 0.0139 -0.7054 -0.0417 0.0000 0.0000 0.0260 0.0000 0.0000 -0.0089 -0.0135 4. (0.99440) BD ( 1) C 2 - H 6 ( 61.21%) 0.7823* C 2 s( 24.97%)p 3.00( 74.97%)d 0.00( 0.06%) -0.0002 0.4995 -0.0133 -0.0002 0.4064 0.0084 0.7644 0.0129 0.0004 0.0000 0.0168 0.0000 0.0000 -0.0116 -0.0131 ( 38.79%) 0.6228* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0012 -0.0119 -0.0203 0.0000 5. (0.99330) BD ( 1) C 2 - B 11 ( 66.92%) 0.8180* C 2 s( 35.08%)p 1.85( 64.90%)d 0.00( 0.02%) 0.0000 -0.5922 -0.0062 0.0005 0.8044 -0.0088 -0.0405 -0.0153 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0112 0.0063 ( 33.08%) 0.5752* B 11 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.11%) 0.0001 -0.5606 0.0062 -0.0011 -0.8260 -0.0226 0.0247 -0.0346 -0.0001 0.0000 0.0031 0.0000 0.0000 -0.0305 0.0133 6. (0.99363) BD ( 1) C 2 - B 12 ( 66.52%) 0.8156* C 2 s( 39.87%)p 1.51( 60.11%)d 0.00( 0.01%) 0.0000 0.6314 0.0035 0.0006 0.4329 0.0111 -0.6430 0.0124 -0.0003 0.0000 -0.0100 0.0000 0.0000 -0.0027 -0.0062 ( 33.48%) 0.5786* B 12 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) -0.0002 0.5654 -0.0112 0.0010 -0.4240 0.0139 0.7054 0.0417 0.0002 0.0000 -0.0260 0.0000 0.0000 -0.0089 -0.0135 7. (0.99364) BD ( 1) C 3 - H 8 ( 60.63%) 0.7786* C 3 s( 27.03%)p 2.70( 72.91%)d 0.00( 0.06%) 0.0002 -0.5197 0.0147 0.0001 0.8538 0.0140 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0163 ( 39.37%) 0.6275* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0016 -0.0233 0.0000 0.0000 8. (0.99313) BD ( 1) C 3 - B 10 ( 65.61%) 0.8100* C 3 s( 36.42%)p 1.75( 63.56%)d 0.00( 0.03%) 0.0000 0.6035 0.0019 0.0002 0.3678 -0.0197 -0.7070 -0.0062 0.0002 0.0000 -0.0092 0.0000 0.0000 -0.0050 -0.0126 ( 34.39%) 0.5864* B 10 s( 34.15%)p 1.93( 65.76%)d 0.00( 0.10%) -0.0001 0.5843 -0.0087 0.0043 -0.4157 -0.0421 0.6950 0.0036 -0.0003 0.0000 -0.0232 0.0000 0.0000 -0.0160 -0.0137 9. (0.99313) BD ( 1) C 3 - B 11 ( 65.61%) 0.8100* C 3 s( 36.42%)p 1.75( 63.56%)d 0.00( 0.03%) 0.0000 0.6035 0.0019 0.0002 0.3677 -0.0197 0.7070 0.0062 0.0001 0.0000 0.0092 0.0000 0.0000 -0.0050 -0.0126 ( 34.39%) 0.5864* B 11 s( 34.15%)p 1.93( 65.76%)d 0.00( 0.10%) -0.0001 0.5843 -0.0087 0.0043 -0.4156 -0.0421 -0.6950 -0.0036 -0.0002 0.0000 0.0232 0.0000 0.0000 -0.0160 -0.0137 10. (0.99380) BD ( 1) H 5 - B 12 ( 52.40%) 0.7239* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 -0.0193 0.0000 0.0000 ( 47.60%) 0.6899* B 12 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) -0.0004 0.6000 0.0100 -0.0020 0.7995 -0.0127 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0210 -0.0119 11. (0.99476) BD ( 1) H 7 - B 11 ( 53.43%) 0.7309* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0094 -0.0173 0.0000 ( 46.57%) 0.6824* B 11 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) -0.0003 0.5863 0.0072 -0.0035 -0.3755 0.0028 0.7171 -0.0157 0.0001 0.0000 -0.0191 0.0000 0.0000 -0.0150 -0.0115 12. (0.99476) BD ( 1) H 9 - B 10 ( 53.43%) 0.7309* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0094 0.0173 0.0000 ( 46.57%) 0.6824* B 10 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) -0.0003 0.5863 0.0072 -0.0035 -0.3754 0.0028 -0.7171 0.0157 0.0004 0.0000 0.0191 0.0000 0.0000 -0.0150 -0.0115 13. (0.99958) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99958) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.99955) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99966) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99966) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.26483) LP ( 1) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.9998 -0.0117 0.0000 -0.0062 0.0121 0.0000 0.0000 20. (0.26483) LP*( 1) 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 -0.0005 0.0000 0.9998 -0.0117 0.0000 -0.0062 -0.0121 0.0000 0.0000 21. (0.09545) LP*( 1) C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 0.9998 -0.0079 0.0000 0.0207 0.0000 0.0000 0.0000 22. (0.10620) LP*( 1) B 10 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 0.0000 0.9969 -0.0680 0.0000 0.0277 0.0270 0.0000 0.0000 23. (0.10620) LP*( 1) B 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.9969 -0.0680 0.0000 0.0277 -0.0270 0.0000 0.0000 24. (0.16243) LP*( 1) B 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.9983 -0.0471 0.0000 -0.0352 0.0000 0.0000 0.0000 25. (0.00095) RY*( 1) C 1 s( 1.08%)p82.39( 89.07%)d 9.11( 9.85%) 0.0000 -0.0258 0.0976 -0.0248 0.0056 0.3829 -0.0055 -0.8626 0.0000 0.0001 0.2651 -0.0001 0.0000 0.1671 0.0162 26. (0.00056) RY*( 2) C 1 s( 0.01%)p99.99( 97.85%)d99.99( 2.14%) 0.0000 -0.0047 0.0100 0.0052 0.0004 0.8972 -0.0019 0.4166 0.0000 -0.0005 -0.0339 0.0000 0.0000 0.1417 0.0111 27. (0.00005) RY*( 3) C 1 s( 79.20%)p 0.00( 0.16%)d 0.26( 20.63%) 28. (0.00002) RY*( 4) C 1 s( 2.72%)p 1.05( 2.87%)d34.68( 94.41%) 29. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) C 1 s( 17.28%)p 0.58( 9.99%)d 4.21( 72.73%) 31. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 33. (0.00000) RY*( 9) C 1 s( 99.16%)p 0.00( 0.06%)d 0.01( 0.78%) 34. (0.00001) RY*(10) C 1 s( 0.62%)p 0.01( 0.01%)d99.99( 99.37%) 35. (0.00095) RY*( 1) C 2 s( 1.08%)p82.39( 89.07%)d 9.11( 9.85%) 0.0000 -0.0258 0.0976 -0.0248 0.0056 0.3829 0.0055 0.8626 0.0000 0.0000 -0.2651 -0.0001 -0.0001 0.1671 0.0162 36. (0.00056) RY*( 2) C 2 s( 0.01%)p99.99( 97.85%)d99.99( 2.14%) 0.0000 -0.0047 0.0099 0.0052 0.0004 0.8972 0.0019 -0.4166 0.0000 -0.0003 0.0339 0.0000 0.0000 0.1417 0.0111 37. (0.00005) RY*( 3) C 2 s( 79.20%)p 0.00( 0.16%)d 0.26( 20.63%) 38. (0.00002) RY*( 4) C 2 s( 2.72%)p 1.05( 2.87%)d34.67( 94.41%) 39. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 6) C 2 s( 17.28%)p 0.58( 9.99%)d 4.21( 72.73%) 41. (0.00000) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 43. (0.00000) RY*( 9) C 2 s( 99.16%)p 0.00( 0.06%)d 0.01( 0.77%) 44. (0.00001) RY*(10) C 2 s( 0.61%)p 0.01( 0.01%)d99.99( 99.38%) 45. (0.00096) RY*( 1) C 3 s( 2.37%)p37.87( 89.62%)d 3.39( 8.01%) 0.0000 -0.0276 0.1492 -0.0251 -0.0098 -0.9466 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.2830 0.0053 46. (0.00058) RY*( 2) C 3 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.9957 0.0000 -0.0002 -0.0925 0.0000 0.0000 0.0000 0.0000 47. (0.00009) RY*( 3) C 3 s( 90.53%)p 0.00( 0.37%)d 0.10( 9.11%) 48. (0.00002) RY*( 4) C 3 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 49. (0.00000) RY*( 5) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY*( 6) C 3 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 51. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 52. (0.00000) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*( 9) C 3 s( 7.12%)p 1.39( 9.91%)d11.65( 82.97%) 54. (0.00001) RY*(10) C 3 s( 0.19%)p 0.01( 0.00%)d99.99( 99.81%) 55. (0.00055) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%) -0.0029 0.9974 -0.0370 0.0623 0.0000 56. (0.00010) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0003 0.0005 -0.8562 -0.5166 0.0003 57. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 4) H 4 s( 0.58%)p99.99( 99.42%) 59. (0.00010) RY*( 1) H 5 s( 99.89%)p 0.00( 0.11%) -0.0003 0.9995 -0.0325 0.0000 0.0000 60. (0.00000) RY*( 2) H 5 s( 0.14%)p99.99( 99.86%) 61. (0.00000) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 62. (0.00000) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 63. (0.00055) RY*( 1) H 6 s( 99.48%)p 0.01( 0.52%) -0.0029 0.9974 -0.0370 -0.0623 0.0000 64. (0.00010) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0003 0.0005 -0.8563 0.5166 0.0002 65. (0.00002) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 66. (0.00001) RY*( 4) H 6 s( 0.58%)p99.99( 99.42%) 67. (0.00012) RY*( 1) H 7 s( 99.88%)p 0.00( 0.12%) -0.0003 0.9994 0.0340 0.0004 0.0000 68. (0.00000) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 69. (0.00001) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 70. (0.00000) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00045) RY*( 1) H 8 s( 98.73%)p 0.01( 1.27%) -0.0010 0.9936 0.1128 0.0000 0.0000 72. (0.00010) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0001 73. (0.00001) RY*( 3) H 8 s( 1.33%)p74.33( 98.67%) 74. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00012) RY*( 1) H 9 s( 99.88%)p 0.00( 0.12%) -0.0003 0.9994 0.0340 -0.0004 0.0000 76. (0.00000) RY*( 2) H 9 s( 0.12%)p99.99( 99.88%) 77. (0.00001) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 78. (0.00000) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00181) RY*( 1) B 10 s( 0.01%)p99.99( 89.14%)d99.99( 10.85%) 0.0000 0.0096 -0.0058 -0.0009 0.0244 0.3519 0.0273 0.8753 0.0000 -0.0001 0.2732 -0.0002 -0.0001 -0.1783 -0.0456 80. (0.00130) RY*( 2) B 10 s( 0.11%)p99.99( 97.45%)d21.28( 2.44%) 0.0000 -0.0055 0.0277 0.0187 0.0403 -0.9066 -0.0232 0.3878 0.0000 -0.0003 0.0278 0.0000 0.0000 0.1524 0.0201 81. (0.00019) RY*( 3) B 10 s( 96.06%)p 0.00( 0.28%)d 0.04( 3.66%) 0.0000 0.0062 0.9698 0.1412 -0.0009 0.0288 0.0157 -0.0418 0.0000 0.0000 0.1611 -0.0001 0.0000 0.0455 0.0926 82. (0.00008) RY*( 4) B 10 s( 1.28%)p 1.99( 2.55%)d75.02( 96.17%) 83. (0.00005) RY*( 5) B 10 s( 79.25%)p 0.01( 1.05%)d 0.25( 19.70%) 84. (0.00001) RY*( 6) B 10 s( 7.46%)p 1.29( 9.62%)d11.11( 82.92%) 85. (0.00000) RY*( 7) B 10 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 86. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 87. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 88. (0.00000) RY*(10) B 10 s( 15.87%)p 0.01( 0.15%)d 5.29( 83.98%) 89. (0.00181) RY*( 1) B 11 s( 0.01%)p99.99( 89.14%)d99.99( 10.85%) 0.0000 0.0096 -0.0058 -0.0009 0.0244 0.3519 -0.0273 -0.8753 0.0000 -0.0001 -0.2732 -0.0001 0.0000 -0.1783 -0.0456 90. (0.00130) RY*( 2) B 11 s( 0.11%)p99.99( 97.44%)d21.28( 2.44%) 0.0000 -0.0055 0.0277 0.0187 0.0403 -0.9066 0.0232 -0.3878 0.0000 -0.0004 -0.0278 0.0000 0.0000 0.1524 0.0201 91. (0.00019) RY*( 3) B 11 s( 96.06%)p 0.00( 0.28%)d 0.04( 3.66%) 0.0000 0.0062 0.9698 0.1412 -0.0009 0.0288 -0.0157 0.0418 0.0000 0.0000 -0.1611 -0.0001 -0.0001 0.0455 0.0926 92. (0.00008) RY*( 4) B 11 s( 1.28%)p 1.99( 2.55%)d75.02( 96.17%) 93. (0.00005) RY*( 5) B 11 s( 79.25%)p 0.01( 1.05%)d 0.25( 19.70%) 94. (0.00001) RY*( 6) B 11 s( 7.47%)p 1.29( 9.62%)d11.11( 82.91%) 95. (0.00000) RY*( 7) B 11 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 96. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 97. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 98. (0.00000) RY*(10) B 11 s( 15.86%)p 0.01( 0.15%)d 5.29( 83.98%) 99. (0.00184) RY*( 1) B 12 s( 0.36%)p99.99( 90.31%)d26.02( 9.34%) 0.0000 0.0068 0.0570 0.0172 -0.0292 -0.9498 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.3043 -0.0275 100. (0.00160) RY*( 2) B 12 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0551 0.9935 0.0000 0.0001 0.1000 0.0000 0.0001 0.0000 0.0000 101. (0.00017) RY*( 3) B 12 s( 96.49%)p 0.01( 1.20%)d 0.02( 2.31%) 0.0000 0.0058 0.9800 0.0674 -0.0183 0.1081 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.1502 0.0227 102. (0.00006) RY*( 4) B 12 s( 86.01%)p 0.01( 0.55%)d 0.16( 13.44%) 103. (0.00006) RY*( 5) B 12 s( 0.00%)p 1.00( 1.13%)d87.15( 98.87%) 104. (0.00000) RY*( 6) B 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 105. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 106. (0.00000) RY*( 8) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 107. (0.00001) RY*( 9) B 12 s( 10.56%)p 0.76( 8.02%)d 7.71( 81.42%) 108. (0.00000) RY*(10) B 12 s( 6.61%)p 0.00( 0.01%)d14.13( 93.38%) 109. (0.00567) BD*( 1) C 1 - H 4 ( 38.79%) 0.6228* C 1 s( 24.97%)p 3.00( 74.97%)d 0.00( 0.06%) 0.0002 -0.4995 0.0133 0.0002 -0.4064 -0.0084 0.7644 0.0129 -0.0002 0.0000 0.0168 0.0000 0.0000 0.0116 0.0131 ( 61.21%) -0.7823* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0012 0.0119 -0.0203 0.0000 110. (0.00535) BD*( 1) C 1 - B 10 ( 33.08%) 0.5752* C 1 s( 35.08%)p 1.85( 64.90%)d 0.00( 0.02%) 0.0000 0.5923 0.0062 -0.0005 -0.8044 0.0088 -0.0406 -0.0153 0.0001 0.0000 0.0024 0.0000 0.0000 0.0112 -0.0063 ( 66.92%) -0.8180* B 10 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.11%) -0.0001 0.5606 -0.0062 0.0011 0.8260 0.0226 0.0248 -0.0346 -0.0001 0.0000 0.0031 0.0000 0.0000 0.0305 -0.0133 111. (0.00506) BD*( 1) C 1 - B 12 ( 33.48%) 0.5786* C 1 s( 39.87%)p 1.51( 60.11%)d 0.00( 0.01%) 0.0000 -0.6314 -0.0035 -0.0006 -0.4329 -0.0111 -0.6430 0.0124 0.0002 0.0000 -0.0100 0.0000 0.0000 0.0027 0.0062 ( 66.52%) -0.8156* B 12 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0002 -0.5654 0.0112 -0.0010 0.4239 -0.0139 0.7054 0.0417 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0089 0.0135 112. (0.00567) BD*( 1) C 2 - H 6 ( 38.79%) 0.6228* C 2 s( 24.97%)p 3.00( 74.97%)d 0.00( 0.06%) 0.0002 -0.4995 0.0133 0.0002 -0.4064 -0.0084 -0.7644 -0.0129 -0.0004 0.0000 -0.0168 0.0000 0.0000 0.0116 0.0131 ( 61.21%) -0.7823* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0012 0.0119 0.0203 0.0000 113. (0.00535) BD*( 1) C 2 - B 11 ( 33.08%) 0.5752* C 2 s( 35.08%)p 1.85( 64.90%)d 0.00( 0.02%) 0.0000 0.5922 0.0062 -0.0005 -0.8044 0.0088 0.0405 0.0153 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0112 -0.0063 ( 66.92%) -0.8180* B 11 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.11%) -0.0001 0.5606 -0.0062 0.0011 0.8260 0.0226 -0.0247 0.0346 0.0001 0.0000 -0.0031 0.0000 0.0000 0.0305 -0.0133 114. (0.00506) BD*( 1) C 2 - B 12 ( 33.48%) 0.5786* C 2 s( 39.87%)p 1.51( 60.11%)d 0.00( 0.01%) 0.0000 -0.6314 -0.0035 -0.0006 -0.4329 -0.0111 0.6430 -0.0124 0.0003 0.0000 0.0100 0.0000 0.0000 0.0027 0.0062 ( 66.52%) -0.8156* B 12 s( 31.98%)p 2.12( 67.93%)d 0.00( 0.09%) 0.0002 -0.5654 0.0112 -0.0010 0.4240 -0.0139 -0.7054 -0.0417 -0.0002 0.0000 0.0260 0.0000 0.0000 0.0089 0.0135 115. (0.00636) BD*( 1) C 3 - H 8 ( 39.37%) 0.6275* C 3 s( 27.03%)p 2.70( 72.91%)d 0.00( 0.06%) -0.0002 0.5197 -0.0147 -0.0001 -0.8538 -0.0140 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0163 ( 60.63%) -0.7786* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0016 0.0233 0.0000 0.0000 116. (0.00475) BD*( 1) C 3 - B 10 ( 34.39%) 0.5864* C 3 s( 36.42%)p 1.75( 63.56%)d 0.00( 0.03%) 0.0000 -0.6035 -0.0019 -0.0002 -0.3678 0.0197 0.7070 0.0062 -0.0002 0.0000 0.0092 0.0000 0.0000 0.0050 0.0126 ( 65.61%) -0.8100* B 10 s( 34.15%)p 1.93( 65.76%)d 0.00( 0.10%) 0.0001 -0.5843 0.0087 -0.0043 0.4157 0.0421 -0.6950 -0.0036 0.0003 0.0000 0.0232 0.0000 0.0000 0.0160 0.0137 117. (0.00475) BD*( 1) C 3 - B 11 ( 34.39%) 0.5864* C 3 s( 36.42%)p 1.75( 63.56%)d 0.00( 0.03%) 0.0000 -0.6035 -0.0019 -0.0002 -0.3677 0.0197 -0.7070 -0.0062 -0.0001 0.0000 -0.0092 0.0000 0.0000 0.0050 0.0126 ( 65.61%) -0.8100* B 11 s( 34.15%)p 1.93( 65.76%)d 0.00( 0.10%) 0.0001 -0.5843 0.0087 -0.0043 0.4156 0.0421 0.6950 0.0036 0.0002 0.0000 -0.0232 0.0000 0.0000 0.0160 0.0137 118. (0.00421) BD*( 1) H 5 - B 12 ( 47.60%) 0.6899* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 0.0193 0.0000 0.0000 ( 52.40%) -0.7239* B 12 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0004 -0.6000 -0.0100 0.0020 -0.7995 0.0127 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0119 119. (0.00324) BD*( 1) H 7 - B 11 ( 46.57%) 0.6824* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0094 0.0173 0.0000 ( 53.43%) -0.7309* B 11 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0003 -0.5863 -0.0072 0.0035 0.3755 -0.0028 -0.7171 0.0157 -0.0001 0.0000 0.0191 0.0000 0.0000 0.0150 0.0115 120. (0.00324) BD*( 1) H 9 - B 10 ( 46.57%) 0.6824* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0094 -0.0173 0.0000 ( 53.43%) -0.7309* B 10 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0003 -0.5863 -0.0072 0.0035 0.3754 -0.0028 0.7171 -0.0157 -0.0004 0.0000 -0.0191 0.0000 0.0000 0.0150 0.0115 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 ======================================================================================== 2. BD ( 1) C 1 - B 10 90.0 181.8 90.0 184.0 2.2 90.0 359.3 2.4 3. BD ( 1) C 1 - B 12 90.0 57.3 90.0 54.8 2.4 90.0 241.2 4.0 5. BD ( 1) C 2 - B 11 90.0 178.2 90.0 176.0 2.2 90.0 0.7 2.4 6. BD ( 1) C 2 - B 12 90.0 302.7 90.0 305.2 2.4 90.0 118.8 4.0 8. BD ( 1) C 3 - B 10 90.0 300.0 90.0 296.0 4.0 90.0 123.2 3.2 9. BD ( 1) C 3 - B 11 90.0 60.0 90.0 64.0 4.0 90.0 236.8 3.2 19. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 20. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 10 -- -- 0.0 0.0 -- -- -- -- 23. LP*( 1) B 11 -- -- 0.0 0.0 -- -- -- -- 24. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 4 / 79. RY*( 1) B 10 0.33 1.28 0.026 1. BD ( 1) C 1 - H 4 / 99. RY*( 1) B 12 0.40 1.25 0.028 1. BD ( 1) C 1 - H 4 /111. BD*( 1) C 1 - B 12 0.27 1.02 0.021 1. BD ( 1) C 1 - H 4 /114. BD*( 1) C 2 - B 12 0.87 1.02 0.038 1. BD ( 1) C 1 - H 4 /116. BD*( 1) C 3 - B 10 0.70 1.01 0.034 2. BD ( 1) C 1 - B 10 / 46. RY*( 2) C 3 0.28 1.46 0.025 2. BD ( 1) C 1 - B 10 /100. RY*( 2) B 12 0.72 0.98 0.034 2. BD ( 1) C 1 - B 10 /111. BD*( 1) C 1 - B 12 1.13 1.05 0.043 2. BD ( 1) C 1 - B 10 /114. BD*( 1) C 2 - B 12 0.31 1.05 0.023 2. BD ( 1) C 1 - B 10 /115. BD*( 1) C 3 - H 8 0.96 1.04 0.040 2. BD ( 1) C 1 - B 10 /118. BD*( 1) H 5 - B 12 1.03 1.07 0.042 3. BD ( 1) C 1 - B 12 / 36. RY*( 2) C 2 0.31 1.53 0.028 3. BD ( 1) C 1 - B 12 / 80. RY*( 2) B 10 0.50 1.03 0.029 3. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 4 0.40 1.04 0.026 3. BD ( 1) C 1 - B 12 /110. BD*( 1) C 1 - B 10 0.94 1.00 0.039 3. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 6 1.03 1.04 0.041 3. BD ( 1) C 1 - B 12 /120. BD*( 1) H 9 - B 10 0.47 1.08 0.028 4. BD ( 1) C 2 - H 6 / 89. RY*( 1) B 11 0.33 1.28 0.026 4. BD ( 1) C 2 - H 6 / 99. RY*( 1) B 12 0.40 1.25 0.028 4. BD ( 1) C 2 - H 6 /111. BD*( 1) C 1 - B 12 0.87 1.02 0.038 4. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - B 12 0.27 1.02 0.021 4. BD ( 1) C 2 - H 6 /117. BD*( 1) C 3 - B 11 0.70 1.01 0.034 5. BD ( 1) C 2 - B 11 / 46. RY*( 2) C 3 0.28 1.46 0.025 5. BD ( 1) C 2 - B 11 /100. RY*( 2) B 12 0.72 0.98 0.034 5. BD ( 1) C 2 - B 11 /111. BD*( 1) C 1 - B 12 0.31 1.05 0.023 5. BD ( 1) C 2 - B 11 /114. BD*( 1) C 2 - B 12 1.13 1.05 0.043 5. BD ( 1) C 2 - B 11 /115. BD*( 1) C 3 - H 8 0.96 1.04 0.040 5. BD ( 1) C 2 - B 11 /118. BD*( 1) H 5 - B 12 1.03 1.07 0.042 6. BD ( 1) C 2 - B 12 / 26. RY*( 2) C 1 0.31 1.53 0.028 6. BD ( 1) C 2 - B 12 / 90. RY*( 2) B 11 0.50 1.03 0.029 6. BD ( 1) C 2 - B 12 /109. BD*( 1) C 1 - H 4 1.03 1.04 0.041 6. BD ( 1) C 2 - B 12 /112. BD*( 1) C 2 - H 6 0.40 1.04 0.026 6. BD ( 1) C 2 - B 12 /113. BD*( 1) C 2 - B 11 0.94 1.00 0.039 6. BD ( 1) C 2 - B 12 /119. BD*( 1) H 7 - B 11 0.47 1.08 0.028 7. BD ( 1) C 3 - H 8 / 79. RY*( 1) B 10 0.35 1.26 0.027 7. BD ( 1) C 3 - H 8 / 89. RY*( 1) B 11 0.35 1.26 0.027 7. BD ( 1) C 3 - H 8 /110. BD*( 1) C 1 - B 10 0.81 0.93 0.035 7. BD ( 1) C 3 - H 8 /113. BD*( 1) C 2 - B 11 0.81 0.93 0.035 7. BD ( 1) C 3 - H 8 /116. BD*( 1) C 3 - B 10 0.31 0.99 0.022 7. BD ( 1) C 3 - H 8 /117. BD*( 1) C 3 - B 11 0.31 0.99 0.022 8. BD ( 1) C 3 - B 10 / 90. RY*( 2) B 11 0.66 1.00 0.032 8. BD ( 1) C 3 - B 10 /109. BD*( 1) C 1 - H 4 0.69 1.02 0.033 8. BD ( 1) C 3 - B 10 /115. BD*( 1) C 3 - H 8 0.44 1.04 0.027 8. BD ( 1) C 3 - B 10 /117. BD*( 1) C 3 - B 11 1.29 1.04 0.046 8. BD ( 1) C 3 - B 10 /119. BD*( 1) H 7 - B 11 0.86 1.05 0.038 9. BD ( 1) C 3 - B 11 / 80. RY*( 2) B 10 0.66 1.00 0.032 9. BD ( 1) C 3 - B 11 /112. BD*( 1) C 2 - H 6 0.69 1.02 0.033 9. BD ( 1) C 3 - B 11 /115. BD*( 1) C 3 - H 8 0.44 1.04 0.027 9. BD ( 1) C 3 - B 11 /116. BD*( 1) C 3 - B 10 1.29 1.04 0.046 9. BD ( 1) C 3 - B 11 /120. BD*( 1) H 9 - B 10 0.86 1.05 0.038 10. BD ( 1) H 5 - B 12 / 25. RY*( 1) C 1 0.32 1.67 0.029 10. BD ( 1) H 5 - B 12 / 35. RY*( 1) C 2 0.32 1.67 0.029 10. BD ( 1) H 5 - B 12 /110. BD*( 1) C 1 - B 10 1.21 0.82 0.040 10. BD ( 1) H 5 - B 12 /113. BD*( 1) C 2 - B 11 1.21 0.82 0.040 11. BD ( 1) H 7 - B 11 / 35. RY*( 1) C 2 0.27 1.68 0.027 11. BD ( 1) H 7 - B 11 / 45. RY*( 1) C 3 0.35 1.70 0.031 11. BD ( 1) H 7 - B 11 /114. BD*( 1) C 2 - B 12 1.00 0.91 0.038 11. BD ( 1) H 7 - B 11 /116. BD*( 1) C 3 - B 10 1.11 0.90 0.040 12. BD ( 1) H 9 - B 10 / 25. RY*( 1) C 1 0.27 1.68 0.027 12. BD ( 1) H 9 - B 10 / 45. RY*( 1) C 3 0.35 1.70 0.031 12. BD ( 1) H 9 - B 10 /111. BD*( 1) C 1 - B 12 1.00 0.91 0.038 12. BD ( 1) H 9 - B 10 /117. BD*( 1) C 3 - B 11 1.11 0.90 0.040 13. CR ( 1) C 1 / 80. RY*( 2) B 10 0.77 10.52 0.114 13. CR ( 1) C 1 /100. RY*( 2) B 12 0.89 10.50 0.122 13. CR ( 1) C 1 /101. RY*( 3) B 12 0.26 10.83 0.066 13. CR ( 1) C 1 /111. BD*( 1) C 1 - B 12 0.30 10.57 0.071 14. CR ( 1) C 2 / 90. RY*( 2) B 11 0.77 10.52 0.114 14. CR ( 1) C 2 /100. RY*( 2) B 12 0.89 10.50 0.122 14. CR ( 1) C 2 /101. RY*( 3) B 12 0.26 10.83 0.066 14. CR ( 1) C 2 /114. BD*( 1) C 2 - B 12 0.30 10.57 0.071 15. CR ( 1) C 3 / 80. RY*( 2) B 10 0.73 10.48 0.110 15. CR ( 1) C 3 / 90. RY*( 2) B 11 0.73 10.48 0.110 16. CR ( 1) B 10 / 26. RY*( 2) C 1 0.26 7.61 0.056 16. CR ( 1) B 10 / 46. RY*( 2) C 3 0.29 7.57 0.059 16. CR ( 1) B 10 / 75. RY*( 1) H 9 0.28 7.39 0.057 16. CR ( 1) B 10 /111. BD*( 1) C 1 - B 12 0.42 7.15 0.070 16. CR ( 1) B 10 /115. BD*( 1) C 3 - H 8 0.29 7.15 0.057 16. CR ( 1) B 10 /117. BD*( 1) C 3 - B 11 0.45 7.15 0.072 17. CR ( 1) B 11 / 36. RY*( 2) C 2 0.26 7.61 0.056 17. CR ( 1) B 11 / 46. RY*( 2) C 3 0.29 7.57 0.059 17. CR ( 1) B 11 / 67. RY*( 1) H 7 0.28 7.39 0.057 17. CR ( 1) B 11 /114. BD*( 1) C 2 - B 12 0.42 7.15 0.070 17. CR ( 1) B 11 /115. BD*( 1) C 3 - H 8 0.29 7.15 0.057 17. CR ( 1) B 11 /116. BD*( 1) C 3 - B 10 0.45 7.15 0.072 18. CR ( 1) B 12 / 26. RY*( 2) C 1 0.28 7.58 0.059 18. CR ( 1) B 12 / 36. RY*( 2) C 2 0.28 7.58 0.059 18. CR ( 1) B 12 / 59. RY*( 1) H 5 0.27 7.37 0.057 18. CR ( 1) B 12 /109. BD*( 1) C 1 - H 4 0.29 7.09 0.057 18. CR ( 1) B 12 /110. BD*( 1) C 1 - B 10 0.51 7.05 0.076 18. CR ( 1) B 12 /112. BD*( 1) C 2 - H 6 0.29 7.09 0.057 18. CR ( 1) B 12 /113. BD*( 1) C 2 - B 11 0.51 7.05 0.076 19. LP ( 1) C 1 / 22. LP*( 1) B 10 22.21 0.11 0.100 19. LP ( 1) C 1 / 23. LP*( 1) B 11 0.37 0.11 0.013 19. LP ( 1) C 1 / 24. LP*( 1) B 12 27.07 0.12 0.110 19. LP ( 1) C 1 / 29. RY*( 5) C 1 0.26 0.76 0.035 20. LP*( 1) C 2 / 22. LP*( 1) B 10 0.37 0.11 0.013 20. LP*( 1) C 2 / 23. LP*( 1) B 11 22.21 0.11 0.100 20. LP*( 1) C 2 / 24. LP*( 1) B 12 27.06 0.12 0.110 20. LP*( 1) C 2 / 39. RY*( 5) C 2 0.26 0.76 0.035 21. LP*( 1) C 3 / 22. LP*( 1) B 10 38.01 0.04 0.103 21. LP*( 1) C 3 / 23. LP*( 1) B 11 38.01 0.04 0.103 21. LP*( 1) C 3 / 24. LP*( 1) B 12 0.37 0.05 0.011 21. LP*( 1) C 3 / 49. RY*( 5) C 3 0.31 0.73 0.061 22. LP*( 1) B 10 / 87. RY*( 9) B 10 0.44 0.48 0.056 23. LP*( 1) B 11 / 97. RY*( 9) B 11 0.44 0.48 0.056 24. LP*( 1) B 12 /104. RY*( 6) B 12 1.06 0.47 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6B3) 1. BD ( 1) C 1 - H 4 0.99440 -0.52269 114(v),116(v),99(v),79(v) 111(g) 2. BD ( 1) C 1 - B 10 0.99330 -0.54917 111(g),118(v),115(v),100(v) 114(v),46(v) 3. BD ( 1) C 1 - B 12 0.99363 -0.57396 112(v),110(g),80(v),120(v) 109(g),36(v) 4. BD ( 1) C 2 - H 6 0.99440 -0.52269 111(v),117(v),99(v),89(v) 114(g) 5. BD ( 1) C 2 - B 11 0.99330 -0.54917 114(g),118(v),115(v),100(v) 111(v),46(v) 6. BD ( 1) C 2 - B 12 0.99363 -0.57396 109(v),113(g),90(v),119(v) 112(g),26(v) 7. BD ( 1) C 3 - H 8 0.99364 -0.50259 110(v),113(v),79(v),89(v) 116(g),117(g) 8. BD ( 1) C 3 - B 10 0.99313 -0.54586 117(g),119(v),109(v),90(v) 115(g) 9. BD ( 1) C 3 - B 11 0.99313 -0.54587 116(g),120(v),112(v),80(v) 115(g) 10. BD ( 1) H 5 - B 12 0.99380 -0.39431 110(v),113(v),25(v),35(v) 11. BD ( 1) H 7 - B 11 0.99476 -0.40744 116(v),114(v),45(v),35(v) 12. BD ( 1) H 9 - B 10 0.99476 -0.40744 117(v),111(v),45(v),25(v) 13. CR ( 1) C 1 0.99958 -10.06691 100(v),80(v),111(g),101(v) 14. CR ( 1) C 2 0.99958 -10.06691 100(v),90(v),114(g),101(v) 15. CR ( 1) C 3 0.99955 -10.02675 80(v),90(v) 16. CR ( 1) B 10 0.99966 -6.65451 117(v),111(v),46(v),115(v) 75(v),26(v) 17. CR ( 1) B 11 0.99966 -6.65451 116(v),114(v),46(v),115(v) 67(v),36(v) 18. CR ( 1) B 12 0.99963 -6.61865 110(v),113(v),109(v),112(v) 26(v),36(v),59(v) 19. LP ( 1) C 1 0.26483 -0.11803 20(r),24(v),22(v),23(r) 29(g) 20. LP*( 1) C 2 0.26483 -0.11803 19(r),24(v),23(v),22(r) 39(g) 21. LP*( 1) C 3 0.09545 -0.04826 22. LP*( 1) B 10 0.10620 -0.01267 23(r),21(v),19(v),87(g) 23. LP*( 1) B 11 0.10620 -0.01267 22(r),21(v),20(v),97(g) 24. LP*( 1) B 12 0.16243 0.00276 19(v),20(v),104(g) 25. RY*( 1) C 1 0.00095 1.27723 26. RY*( 2) C 1 0.00056 0.96037 27. RY*( 3) C 1 0.00005 1.42771 28. RY*( 4) C 1 0.00002 2.27637 29. RY*( 5) C 1 0.00000 0.64294 30. RY*( 6) C 1 0.00000 2.06074 31. RY*( 7) C 1 0.00000 1.85545 32. RY*( 8) C 1 0.00000 1.86454 33. RY*( 9) C 1 0.00000 4.22000 34. RY*( 10) C 1 0.00001 2.15388 35. RY*( 1) C 2 0.00095 1.27723 36. RY*( 2) C 2 0.00056 0.96037 37. RY*( 3) C 2 0.00005 1.42772 38. RY*( 4) C 2 0.00002 2.27636 39. RY*( 5) C 2 0.00000 0.64293 40. RY*( 6) C 2 0.00000 2.06073 41. RY*( 7) C 2 0.00000 1.85544 42. RY*( 8) C 2 0.00000 1.86454 43. RY*( 9) C 2 0.00000 4.22152 44. RY*( 10) C 2 0.00001 2.15234 45. RY*( 1) C 3 0.00096 1.29657 46. RY*( 2) C 3 0.00058 0.91564 47. RY*( 3) C 3 0.00009 1.28706 48. RY*( 4) C 3 0.00002 2.35723 49. RY*( 5) C 3 0.00000 0.67714 50. RY*( 6) C 3 0.00000 4.28065 51. RY*( 7) C 3 0.00000 1.90920 52. RY*( 8) C 3 0.00000 1.92384 53. RY*( 9) C 3 0.00000 2.21246 54. RY*( 10) C 3 0.00001 2.27332 55. RY*( 1) H 4 0.00055 0.64075 56. RY*( 2) H 4 0.00010 2.40777 57. RY*( 3) H 4 0.00002 2.20208 58. RY*( 4) H 4 0.00001 2.96007 59. RY*( 1) H 5 0.00010 0.74829 60. RY*( 2) H 5 0.00000 2.93994 61. RY*( 3) H 5 0.00000 2.40656 62. RY*( 4) H 5 0.00000 2.23565 63. RY*( 1) H 6 0.00055 0.64075 64. RY*( 2) H 6 0.00010 2.40777 65. RY*( 3) H 6 0.00002 2.20208 66. RY*( 4) H 6 0.00001 2.96007 67. RY*( 1) H 7 0.00012 0.73218 68. RY*( 2) H 7 0.00000 2.50583 69. RY*( 3) H 7 0.00001 2.81634 70. RY*( 4) H 7 0.00000 2.22044 71. RY*( 1) H 8 0.00045 0.68045 72. RY*( 2) H 8 0.00010 2.41825 73. RY*( 3) H 8 0.00001 2.95931 74. RY*( 4) H 8 0.00001 2.22593 75. RY*( 1) H 9 0.00012 0.73218 76. RY*( 2) H 9 0.00000 2.50582 77. RY*( 3) H 9 0.00001 2.81635 78. RY*( 4) H 9 0.00000 2.22044 79. RY*( 1) B 10 0.00181 0.75932 80. RY*( 2) B 10 0.00130 0.45436 81. RY*( 3) B 10 0.00019 0.62775 82. RY*( 4) B 10 0.00008 1.86889 83. RY*( 5) B 10 0.00005 3.21578 84. RY*( 6) B 10 0.00001 1.97408 85. RY*( 7) B 10 0.00000 1.46160 86. RY*( 8) B 10 0.00000 1.46149 87. RY*( 9) B 10 0.00000 0.46394 88. RY*( 10) B 10 0.00000 1.88137 89. RY*( 1) B 11 0.00181 0.75932 90. RY*( 2) B 11 0.00130 0.45437 91. RY*( 3) B 11 0.00019 0.62775 92. RY*( 4) B 11 0.00008 1.86888 93. RY*( 5) B 11 0.00005 3.21578 94. RY*( 6) B 11 0.00001 1.97411 95. RY*( 7) B 11 0.00000 1.46159 96. RY*( 8) B 11 0.00000 1.46150 97. RY*( 9) B 11 0.00000 0.46394 98. RY*( 10) B 11 0.00000 1.88135 99. RY*( 1) B 12 0.00184 0.72785 100. RY*( 2) B 12 0.00160 0.43149 101. RY*( 3) B 12 0.00017 0.76128 102. RY*( 4) B 12 0.00006 3.09955 103. RY*( 5) B 12 0.00006 1.96699 104. RY*( 6) B 12 0.00000 0.47064 105. RY*( 7) B 12 0.00000 1.48402 106. RY*( 8) B 12 0.00000 1.50851 107. RY*( 9) B 12 0.00001 2.07537 108. RY*( 10) B 12 0.00000 1.80628 109. BD*( 1) C 1 - H 4 0.00567 0.47027 110. BD*( 1) C 1 - B 10 0.00535 0.42668 111. BD*( 1) C 1 - B 12 0.00506 0.50005 112. BD*( 1) C 2 - H 6 0.00567 0.47027 113. BD*( 1) C 2 - B 11 0.00535 0.42667 114. BD*( 1) C 2 - B 12 0.00506 0.50005 115. BD*( 1) C 3 - H 8 0.00636 0.49074 116. BD*( 1) C 3 - B 10 0.00475 0.49104 117. BD*( 1) C 3 - B 11 0.00475 0.49104 118. BD*( 1) H 5 - B 12 0.00421 0.51587 119. BD*( 1) H 7 - B 11 0.00324 0.50652 120. BD*( 1) H 9 - B 10 0.00324 0.50652 ------------------------------- Total Lewis 18.18838 ( 95.7283%) Valence non-Lewis 0.79381 ( 4.1780%) Rydberg non-Lewis 0.01781 ( 0.0937%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -596.4306 -135.8158 -127.2022 -8.9858 -0.0005 0.0004 Low frequencies --- 0.0006 19.5723 19.6433 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.2902256 6.9842640 4.3452582 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 -- -596.4305 -135.8075 -127.2022 Red. masses -- 1.4026 2.0824 2.1658 Frc consts -- 0.2940 0.0226 0.0206 IR Inten -- 23.8990 0.0000 0.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.07 2 6 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 -0.07 3 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.20 4 1 0.00 0.00 0.52 0.00 0.00 0.42 0.00 0.00 -0.33 5 1 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.37 6 1 0.00 0.00 0.52 0.00 0.00 -0.42 0.00 0.00 -0.33 7 1 0.00 0.00 -0.42 0.00 0.00 0.52 0.00 0.00 -0.38 8 1 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.48 9 1 0.00 0.00 -0.42 0.00 0.00 -0.52 0.00 0.00 -0.38 10 5 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 11 5 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.10 12 5 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.19 4 5 6 A A A Frequencies -- 455.9042 456.4514 517.2659 Red. masses -- 6.0544 6.0834 1.1209 Frc consts -- 0.7414 0.7468 0.1767 IR Inten -- 1.1316 0.5471 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.24 0.00 0.22 -0.24 0.00 0.00 0.00 -0.06 2 6 -0.04 0.24 0.00 -0.22 -0.24 0.00 0.00 0.00 -0.06 3 6 0.36 0.00 0.00 0.00 0.16 0.00 0.00 0.00 -0.02 4 1 0.24 -0.08 0.00 0.07 -0.31 0.00 0.00 0.00 0.37 5 1 -0.36 0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.50 6 1 0.24 0.08 0.00 -0.07 -0.31 0.00 0.00 0.00 0.37 7 1 -0.25 0.07 0.00 -0.07 0.32 0.00 0.00 0.00 0.37 8 1 0.36 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.44 9 1 -0.25 -0.07 0.00 0.07 0.32 0.00 0.00 0.00 0.37 10 5 0.03 -0.22 0.00 0.24 0.24 0.00 0.00 0.00 -0.03 11 5 0.03 0.22 0.00 -0.24 0.24 0.00 0.00 0.00 -0.03 12 5 -0.36 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 601.0222 659.8719 785.0142 Red. masses -- 1.2696 1.3148 6.0756 Frc consts -- 0.2702 0.3373 2.2060 IR Inten -- 1.4505 0.0001 0.8907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.04 -0.21 0.29 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.04 -0.21 -0.29 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.35 0.00 0.00 4 1 0.00 0.00 -0.16 0.00 0.00 0.41 -0.27 0.27 0.00 5 1 0.00 0.00 -0.56 0.00 0.00 0.00 -0.17 0.00 0.00 6 1 0.00 0.00 -0.16 0.00 0.00 -0.41 -0.27 -0.27 0.00 7 1 0.00 0.00 0.15 0.00 0.00 -0.56 0.15 -0.14 0.00 8 1 0.00 0.00 0.75 0.00 0.00 0.00 0.37 0.00 0.00 9 1 0.00 0.00 0.15 0.00 0.00 0.56 0.14 0.14 0.00 10 5 0.00 0.00 -0.06 0.00 0.00 -0.12 0.11 0.14 0.00 11 5 0.00 0.00 -0.06 0.00 0.00 0.12 0.12 -0.14 0.00 12 5 0.00 0.00 0.03 0.00 0.00 0.00 -0.15 0.00 0.00 10 11 12 A A A Frequencies -- 794.2437 819.0888 870.1640 Red. masses -- 2.5503 6.0799 2.0493 Frc consts -- 0.9479 2.4033 0.9142 IR Inten -- 86.8068 2.9318 25.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.09 0.00 0.06 -0.16 0.00 -0.02 -0.09 0.00 2 6 0.14 0.09 0.00 0.06 0.16 0.00 -0.02 0.09 0.00 3 6 0.00 -0.09 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 4 1 -0.25 0.03 0.00 0.01 -0.17 0.00 -0.25 -0.22 0.00 5 1 0.00 -0.61 0.00 -0.35 0.00 0.00 0.16 0.00 0.00 6 1 0.25 0.03 0.00 0.01 0.17 0.00 -0.25 0.22 0.00 7 1 -0.32 -0.01 0.00 0.21 -0.32 0.00 -0.46 -0.32 0.00 8 1 0.00 -0.39 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 9 1 0.32 -0.01 0.00 0.21 0.32 0.00 -0.46 0.32 0.00 10 5 0.17 0.07 0.00 0.20 0.33 0.00 -0.08 0.12 0.00 11 5 -0.17 0.07 0.00 0.20 -0.33 0.00 -0.08 -0.12 0.00 12 5 0.00 -0.15 0.00 -0.34 0.00 0.00 0.15 0.00 0.00 13 14 15 A A A Frequencies -- 876.5133 936.5513 963.7152 Red. masses -- 1.6833 2.2841 1.5765 Frc consts -- 0.7620 1.1804 0.8627 IR Inten -- 17.7307 37.7740 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.13 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.13 3 6 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.00 4 1 0.00 0.00 0.16 0.00 0.00 -0.39 0.00 0.00 -0.61 5 1 0.00 0.00 -0.52 0.00 0.00 0.66 0.00 0.00 0.00 6 1 0.00 0.00 0.16 0.00 0.00 -0.39 0.00 0.00 0.61 7 1 0.00 0.00 0.42 0.00 0.00 0.25 0.00 0.00 -0.32 8 1 0.00 0.00 -0.51 0.00 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.42 0.00 0.00 0.25 0.00 0.00 0.32 10 5 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.10 11 5 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.10 12 5 0.00 0.00 0.09 0.00 0.00 -0.21 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 994.0010 1008.4125 1011.2314 Red. masses -- 1.0269 1.2010 1.2983 Frc consts -- 0.5978 0.7196 0.7822 IR Inten -- 0.0897 0.4720 1.6797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 -0.01 0.00 0.07 0.07 0.00 2 6 0.01 -0.01 0.00 0.05 -0.01 0.00 0.07 -0.07 0.00 3 6 0.00 0.03 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 4 1 -0.26 -0.14 0.00 -0.29 -0.14 0.00 0.45 0.28 0.00 5 1 0.00 0.41 0.00 0.00 0.64 0.00 -0.07 0.00 0.00 6 1 0.26 -0.14 0.00 0.29 -0.14 0.00 0.45 -0.28 0.00 7 1 -0.42 -0.23 0.00 0.17 0.12 0.00 -0.40 -0.21 0.00 8 1 0.00 0.43 0.00 0.00 -0.52 0.00 -0.01 0.00 0.00 9 1 0.42 -0.23 0.00 -0.17 0.12 0.00 -0.40 0.21 0.00 10 5 0.00 -0.01 0.00 -0.02 0.04 0.00 -0.04 0.03 0.00 11 5 0.00 -0.01 0.00 0.02 0.04 0.00 -0.04 -0.03 0.00 12 5 0.00 -0.01 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 19 20 21 A A A Frequencies -- 1192.4383 1222.3598 1263.6301 Red. masses -- 1.7469 1.3055 1.9605 Frc consts -- 1.4635 1.1493 1.8444 IR Inten -- 20.5268 9.3510 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 -0.07 -0.01 0.00 0.02 -0.04 0.00 2 6 0.06 0.03 0.00 0.07 -0.01 0.00 0.02 0.04 0.00 3 6 0.00 0.03 0.00 0.00 0.06 0.00 0.11 0.00 0.00 4 1 -0.03 0.05 0.00 0.47 0.28 0.00 0.32 0.12 0.00 5 1 0.00 0.36 0.00 0.00 0.50 0.00 0.02 0.00 0.00 6 1 0.03 0.05 0.00 -0.47 0.28 0.00 0.32 -0.12 0.00 7 1 0.43 0.21 0.00 -0.16 -0.08 0.00 0.52 0.24 0.00 8 1 0.00 0.57 0.00 0.00 -0.25 0.00 0.12 0.00 0.00 9 1 -0.43 0.21 0.00 0.16 -0.08 0.00 0.52 -0.24 0.00 10 5 0.15 -0.09 0.00 -0.01 0.01 0.00 -0.17 0.11 0.00 11 5 -0.15 -0.09 0.00 0.01 0.01 0.00 -0.17 -0.11 0.00 12 5 0.00 -0.04 0.00 0.00 -0.12 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1313.3380 1353.5888 1410.7767 Red. masses -- 3.2526 2.5859 5.0937 Frc consts -- 3.3055 2.7915 5.9731 IR Inten -- 69.9994 114.2953 3.4119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.20 0.10 0.00 0.22 0.22 0.00 2 6 0.06 -0.05 0.00 0.20 -0.10 0.00 -0.22 0.22 0.00 3 6 0.00 0.33 0.00 0.05 0.00 0.00 0.00 0.16 0.00 4 1 -0.17 -0.12 0.00 -0.56 -0.31 0.00 -0.37 -0.10 0.00 5 1 0.00 -0.15 0.00 -0.19 0.00 0.00 0.00 0.16 0.00 6 1 0.17 -0.12 0.00 -0.56 0.31 0.00 0.37 -0.10 0.00 7 1 -0.06 -0.16 0.00 -0.01 0.07 0.00 0.18 -0.07 0.00 8 1 0.00 -0.79 0.00 0.05 0.00 0.00 0.00 -0.46 0.00 9 1 0.06 -0.16 0.00 -0.01 -0.07 0.00 -0.18 -0.07 0.00 10 5 0.07 -0.15 0.00 -0.10 -0.01 0.00 -0.06 -0.10 0.00 11 5 -0.07 -0.15 0.00 -0.10 0.01 0.00 0.06 -0.10 0.00 12 5 0.00 0.18 0.00 -0.16 0.00 0.00 0.00 -0.38 0.00 25 26 27 A A A Frequencies -- 2614.5359 2615.0532 2622.4063 Red. masses -- 1.0944 1.0953 1.0956 Frc consts -- 4.4079 4.4130 4.4392 IR Inten -- 347.7529 309.2833 0.8199 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 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 5 1 0.00 0.00 0.00 0.79 0.00 0.00 0.61 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 7 1 -0.32 0.62 0.00 0.20 -0.39 0.00 -0.26 0.49 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 9 1 0.33 0.63 0.00 0.20 0.38 0.00 -0.26 -0.49 0.00 10 5 -0.03 -0.06 0.00 -0.02 -0.04 0.00 0.02 0.05 0.00 11 5 0.03 -0.06 0.00 -0.02 0.04 0.00 0.02 -0.05 0.00 12 5 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 28 29 30 A A A Frequencies -- 3110.1123 3110.4316 3144.6604 Red. masses -- 1.0857 1.0867 1.0869 Frc consts -- 6.1877 6.1946 6.3325 IR Inten -- 16.2309 47.1729 28.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.03 0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 4 1 -0.34 0.62 0.00 -0.34 0.62 0.00 0.00 0.01 0.00 5 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.33 -0.62 0.00 0.34 0.62 0.00 0.00 -0.01 0.00 7 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 9 1 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.01 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 75.07487 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.31269 389.69325 746.00591 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24308 0.22226 0.11610 Rotational constants (GHZ): 5.06505 4.63118 2.41920 3 imaginary frequencies ignored. Zero-point vibrational energy 219651.0 (Joules/Mol) 52.49785 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 655.94 656.73 744.23 864.74 949.41 (Kelvin) 1129.46 1142.74 1178.48 1251.97 1261.11 1347.49 1386.57 1430.14 1450.88 1454.93 1715.65 1758.70 1818.08 1889.60 1947.51 2029.79 3761.73 3762.47 3773.05 4474.75 4475.21 4524.46 Zero-point correction= 0.083661 (Hartree/Particle) Thermal correction to Energy= 0.088137 Thermal correction to Enthalpy= 0.089081 Thermal correction to Gibbs Free Energy= 0.055359 Sum of electronic and zero-point Energies= -192.270918 Sum of electronic and thermal Energies= -192.266442 Sum of electronic and thermal Enthalpies= -192.265498 Sum of electronic and thermal Free Energies= -192.299220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.307 17.762 70.974 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.864 Rotational 0.889 2.981 26.141 Vibrational 53.529 11.801 4.593 Vibration 1 0.814 1.348 0.778 Vibration 2 0.815 1.347 0.777 Vibration 3 0.872 1.212 0.616 Vibration 4 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.344075D-25 -25.463347 -58.631524 Total V=0 0.104184D+14 13.017800 29.974593 Vib (Bot) 0.584025D-38 -38.233569 -88.036046 Vib (Bot) 1 0.374340D+00 -0.426734 -0.982592 Vib (Bot) 2 0.373723D+00 -0.427450 -0.984241 Vib (Bot) 3 0.312834D+00 -0.504687 -1.162084 Vib (Bot) 4 0.248182D+00 -0.605230 -1.393594 Vib (V=0) 0.176839D+01 0.247579 0.570071 Vib (V=0) 1 0.112460D+01 0.051000 0.117431 Vib (V=0) 2 0.112423D+01 0.050857 0.117102 Vib (V=0) 3 0.108980D+01 0.037347 0.085995 Vib (V=0) 4 0.105821D+01 0.024570 0.056575 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.255680D+08 7.407697 17.056853 Rotational 0.115211D+06 5.061495 11.654522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012546 0.000035250 -0.000000380 2 6 -0.000008921 -0.000034741 0.000000100 3 6 0.000017987 0.000000916 0.000000039 4 1 0.000007312 -0.000003338 0.000001363 5 1 0.000026852 0.000000225 -0.000001291 6 1 0.000007195 0.000003337 0.000002591 7 1 -0.000003672 0.000008636 -0.000000284 8 1 -0.000007404 -0.000000104 -0.000001173 9 1 -0.000004169 -0.000008748 0.000000950 10 5 -0.000016811 -0.000059298 0.000000280 11 5 -0.000021870 0.000058797 -0.000000110 12 5 0.000016046 -0.000000932 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059298 RMS 0.000018338 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 --- -0.02339 -0.00149 -0.00138 0.01631 0.03330 Eigenvalues --- 0.03344 0.03400 0.03821 0.04464 0.04737 Eigenvalues --- 0.04851 0.06238 0.06288 0.11294 0.13103 Eigenvalues --- 0.14874 0.15025 0.18262 0.23314 0.25939 Eigenvalues --- 0.27619 0.44196 0.46693 0.62775 0.71144 Eigenvalues --- 0.75549 0.77409 0.81260 0.86228 0.90408 Eigenvalue 1 is -2.34D-02 should be greater than 0.000000 Eigenvector: Z4 Z6 Z9 Z7 Z12 1 0.48435 0.48435 -0.39939 -0.39938 -0.26529 Z5 Z8 Z3 Z10 Z11 1 -0.21580 0.20213 0.19135 -0.07197 -0.07197 Eigenvalue 2 is -1.49D-03 should be greater than 0.000000 Eigenvector: Z9 Z7 Z6 Z4 Z1 1 0.49254 -0.49254 0.44858 -0.44856 -0.18975 Z2 Z10 Z11 Y9 Y6 1 0.18975 0.14208 -0.14208 -0.00017 0.00014 Eigenvalue 3 is -1.38D-03 should be greater than 0.000000 Eigenvector: Z8 Z5 Z7 Z9 Z4 1 0.50303 0.40388 -0.36631 -0.36629 -0.30718 Z6 Z3 Z12 Z11 Z10 1 -0.30717 0.23426 0.22738 -0.08519 -0.08518 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- first point. TrRot= -0.000011 0.000000 -0.000050 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.47954 -0.00001 0.00000 -0.00003 -0.00005 -1.47959 Y1 2.41723 0.00004 0.00000 0.00007 0.00007 2.41729 Z1 0.00001 0.00000 0.00000 -0.00005 -0.00010 -0.00010 X2 -1.47948 -0.00001 0.00000 -0.00003 -0.00004 -1.47952 Y2 -2.41727 -0.00003 0.00000 -0.00007 -0.00007 -2.41734 Z2 0.00031 0.00000 0.00000 0.00028 0.00023 0.00054 X3 2.96944 0.00002 0.00000 0.00006 0.00004 2.96949 Y3 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Z3 -0.00046 0.00000 0.00000 -0.00050 -0.00054 -0.00100 X4 -2.46569 0.00001 0.00000 0.00011 0.00010 -2.46559 Y4 4.23584 0.00000 0.00000 0.00011 0.00011 4.23595 Z4 0.00037 0.00000 0.00000 0.00034 0.00029 0.00066 X5 -5.29654 0.00003 0.00000 0.00020 0.00019 -5.29635 Y5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Z5 -0.00092 0.00000 0.00000 -0.00089 -0.00094 -0.00186 X6 -2.46557 0.00001 0.00000 0.00012 0.00011 -2.46546 Y6 -4.23591 0.00000 0.00000 -0.00011 -0.00011 -4.23602 Z6 0.00111 0.00000 0.00000 0.00113 0.00108 0.00218 X7 2.56023 0.00000 0.00000 -0.00011 -0.00012 2.56011 Y7 -4.51970 0.00001 0.00000 0.00025 0.00025 -4.51945 Z7 0.00035 0.00000 0.00000 0.00035 0.00030 0.00065 X8 5.03064 -0.00001 0.00000 0.00002 0.00001 5.03065 Y8 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 Z8 -0.00104 0.00000 0.00000 -0.00109 -0.00114 -0.00218 X9 2.56009 0.00000 0.00000 -0.00010 -0.00012 2.55998 Y9 4.51976 -0.00001 0.00000 -0.00024 -0.00024 4.51952 Z9 0.00126 0.00000 0.00000 0.00121 0.00116 0.00242 X10 1.51836 -0.00002 0.00000 -0.00009 -0.00010 1.51826 Y10 2.51018 -0.00006 0.00000 -0.00023 -0.00023 2.50995 Z10 0.00036 0.00000 0.00000 0.00031 0.00026 0.00061 X11 1.51845 -0.00002 0.00000 -0.00011 -0.00012 1.51833 Y11 -2.51014 0.00006 0.00000 0.00023 0.00023 -2.50990 Z11 0.00008 0.00000 0.00000 0.00006 0.00001 0.00009 X12 -3.03395 0.00002 0.00000 0.00010 0.00009 -3.03386 Y12 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z12 -0.00050 0.00000 0.00000 -0.00054 -0.00059 -0.00108 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-3.746100D-08 Optimization completed. -- Stationary point found. 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JOSH BILLINGS Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 11:24:42 2018.