Entering Link 1 = C:\G03W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Boron group\vibrational frew\vibrationaanalysis.chk -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- vibrational analysis boron -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.21944 -0.67702 0. C 1.27777 0.72058 -0.00001 C -1.27776 0.72059 0. C -1.21945 -0.67701 0. C -0.00001 -1.37511 0.00001 H 2.14192 -1.27061 0. H 2.28255 1.16026 -0.00001 H 0.00001 2.75136 -0.00001 H -2.28253 1.16028 0. H -2.14193 -1.27059 0. H -0.00001 -2.4667 0.00002 B 0.00001 1.53276 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219440 -0.677019 0.000001 2 6 0 1.277768 0.720581 -0.000005 3 6 0 -1.277762 0.720589 -0.000004 4 6 0 -1.219447 -0.677010 0.000001 5 6 0 -0.000005 -1.375111 0.000008 6 1 0 2.141919 -1.270607 0.000004 7 1 0 2.282545 1.160261 -0.000005 8 1 0 0.000005 2.751359 -0.000009 9 1 0 -2.282534 1.160281 -0.000003 10 1 0 -2.141928 -1.270594 0.000004 11 1 0 -0.000010 -2.466704 0.000016 12 5 0 0.000006 1.532764 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398817 0.000000 3 C 2.861700 2.555530 0.000000 4 C 2.438887 2.861703 1.398815 0.000000 5 C 1.405126 2.454512 2.454510 1.405128 0.000000 6 H 1.096957 2.170619 3.957156 3.413376 2.144472 7 H 2.122685 1.096766 3.587352 3.954682 3.411473 8 H 3.638791 2.399320 2.399316 3.638788 4.126470 9 H 3.954680 3.587351 1.096766 2.122685 3.411473 10 H 3.413375 3.957158 2.170620 1.096956 2.144471 11 H 2.165648 3.433876 3.433873 2.165648 1.091593 12 B 2.523918 1.514040 1.514041 2.523919 2.907875 6 7 8 9 10 6 H 0.000000 7 H 2.434932 0.000000 8 H 4.556754 2.782370 0.000000 9 H 5.048267 4.565079 2.782358 0.000000 10 H 4.283847 5.048269 4.556751 2.434938 0.000000 11 H 2.453265 4.285433 5.218063 4.285433 2.453261 12 B 3.527985 2.312735 1.218595 2.312733 3.527988 11 12 11 H 0.000000 12 B 3.999468 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219439 0.677021 0.000001 2 6 0 -1.277769 -0.720579 -0.000005 3 6 0 1.277761 -0.720591 -0.000004 4 6 0 1.219448 0.677008 0.000001 5 6 0 0.000007 1.375111 0.000008 6 1 0 -2.141918 1.270610 0.000004 7 1 0 -2.282547 -1.160258 -0.000005 8 1 0 -0.000009 -2.751359 -0.000009 9 1 0 2.282532 -1.160284 -0.000003 10 1 0 2.141929 1.270591 0.000004 11 1 0 0.000013 2.466704 0.000016 12 5 0 -0.000008 -1.532764 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100934 5.3410080 2.7121167 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3735873475 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -219.020530519 A.U. after 13 cycles Convg = 0.8162D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94509 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36651 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20935 -0.20374 -0.18996 Alpha occ. eigenvalues -- -0.16885 -0.13211 -0.09166 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26832 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41016 0.45223 Alpha virt. eigenvalues -- 0.48959 0.50923 0.51676 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67921 0.69090 0.73804 0.76094 0.78828 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81754 0.82597 0.83742 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93699 0.98933 1.00621 Alpha virt. eigenvalues -- 1.01162 1.03240 1.03475 1.05597 1.11352 Alpha virt. eigenvalues -- 1.13415 1.16339 1.18819 1.26629 1.28277 Alpha virt. eigenvalues -- 1.30649 1.39437 1.39746 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55975 1.58318 1.61779 1.62226 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84657 1.86828 2.00409 2.06990 Alpha virt. eigenvalues -- 2.07258 2.08979 2.11659 2.11765 2.15268 Alpha virt. eigenvalues -- 2.18619 2.20397 2.28183 2.36348 2.45628 Alpha virt. eigenvalues -- 2.48181 2.50350 2.52053 2.53007 2.53661 Alpha virt. eigenvalues -- 2.58789 2.59188 2.60331 2.66646 2.66847 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74832 2.77917 2.81027 Alpha virt. eigenvalues -- 2.88086 2.91977 2.93106 3.13322 3.19475 Alpha virt. eigenvalues -- 3.24193 3.31677 3.41492 3.42242 3.50882 Alpha virt. eigenvalues -- 3.62010 3.66287 3.86820 4.07554 4.38390 Alpha virt. eigenvalues -- 4.41712 4.61101 4.68166 4.95136 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94509 1 1 C 1S 0.70140 0.70210 -0.02758 -0.00505 0.00504 2 2S 0.03469 0.03488 -0.00191 -0.00072 0.00039 3 2PX -0.00011 -0.00002 -0.00027 0.00001 -0.00005 4 2PY 0.00010 0.00016 -0.00014 0.00025 -0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01134 -0.01065 0.00831 0.00896 -0.00245 7 3PX -0.00158 -0.00123 0.00370 0.00251 -0.00015 8 3PY 0.00089 0.00101 -0.00068 -0.00360 0.00081 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00629 -0.00642 -0.00012 -0.00007 0.00011 11 4YY -0.00633 -0.00641 -0.00007 -0.00030 0.00040 12 4ZZ -0.00671 -0.00668 0.00008 -0.00012 0.00000 13 4XY -0.00002 -0.00004 -0.00011 -0.00006 0.00005 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 0.00477 0.00481 -0.00017 0.70287 -0.70137 17 2S 0.00006 -0.00001 0.00018 0.03564 -0.03486 18 2PX 0.00000 0.00001 0.00003 -0.00029 0.00036 19 2PY -0.00017 -0.00024 -0.00003 0.00034 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00255 0.00308 -0.00396 -0.01901 0.01009 22 3PX -0.00008 0.00042 -0.00167 -0.00463 0.00073 23 3PY 0.00136 0.00196 -0.00113 -0.00334 -0.00021 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00022 -0.00021 0.00009 -0.00610 0.00635 26 4YY -0.00031 -0.00030 0.00013 -0.00620 0.00627 27 4ZZ -0.00010 -0.00011 0.00007 -0.00644 0.00666 28 4XY 0.00003 0.00003 0.00003 0.00014 -0.00008 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 0.00477 -0.00481 -0.00017 0.70153 0.70270 32 2S 0.00006 0.00001 0.00018 0.03558 0.03493 33 2PX 0.00000 0.00001 -0.00003 0.00029 0.00036 34 2PY -0.00017 0.00024 -0.00003 0.00034 0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00255 -0.00308 -0.00396 -0.01899 -0.01012 37 3PX 0.00008 0.00042 0.00167 0.00463 0.00074 38 3PY 0.00136 -0.00196 -0.00113 -0.00334 0.00020 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00022 0.00021 0.00009 -0.00608 -0.00636 41 4YY -0.00031 0.00030 0.00013 -0.00619 -0.00628 42 4ZZ -0.00010 0.00011 0.00007 -0.00642 -0.00667 43 4XY -0.00003 0.00003 -0.00003 -0.00014 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70156 -0.70195 -0.02758 -0.00504 -0.00505 47 2S 0.03470 -0.03487 -0.00191 -0.00072 -0.00039 48 2PX 0.00011 -0.00002 0.00027 -0.00001 -0.00005 49 2PY 0.00010 -0.00016 -0.00014 0.00025 0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01135 0.01065 0.00831 0.00896 0.00246 52 3PX 0.00158 -0.00123 -0.00370 -0.00251 -0.00016 53 3PY 0.00089 -0.00101 -0.00068 -0.00360 -0.00082 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00630 0.00642 -0.00012 -0.00007 -0.00011 56 4YY -0.00633 0.00641 -0.00007 -0.00030 -0.00040 57 4ZZ -0.00671 0.00667 0.00008 -0.00012 0.00000 58 4XY 0.00002 -0.00004 0.00011 0.00006 0.00005 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.03843 0.00000 0.99209 0.00012 0.00000 62 2S 0.00133 0.00000 0.04954 0.00022 0.00000 63 2PX 0.00000 0.00038 0.00000 0.00000 0.00002 64 2PY 0.00027 0.00000 0.00009 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00699 0.00000 -0.01834 -0.00514 0.00000 67 3PX 0.00000 -0.00190 0.00000 0.00000 -0.00015 68 3PY -0.00279 0.00000 0.00444 0.00355 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00103 0.00000 -0.00906 0.00014 0.00000 71 4YY -0.00077 0.00000 -0.00898 0.00011 0.00000 72 4ZZ -0.00059 0.00000 -0.00944 0.00007 0.00000 73 4XY 0.00000 -0.00013 0.00000 0.00000 -0.00007 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00039 -0.00038 0.00004 0.00001 0.00003 77 2S 0.00109 0.00093 0.00063 0.00082 0.00001 78 3PX -0.00019 -0.00022 0.00007 0.00004 -0.00004 79 3PY 0.00014 0.00011 -0.00004 0.00001 0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00004 0.00002 -0.00005 -0.00056 0.00032 82 2S -0.00002 0.00018 -0.00026 0.00031 -0.00115 83 3PX 0.00005 0.00006 -0.00001 -0.00030 0.00026 84 3PY 0.00001 0.00000 0.00004 -0.00010 0.00014 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 87 2S 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0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 111 3S 0.01007 -0.00312 0.00000 0.00038 0.00000 112 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 113 3PY 0.02350 0.04146 0.00000 0.00006 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4XX -0.00083 -0.00539 0.00000 -0.00002 0.00000 116 4YY 0.00546 0.00821 0.00000 0.00017 0.00000 117 4ZZ -0.00030 -0.00100 0.00000 -0.00002 0.00000 118 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 92 93 94 95 91 9 H 1S 0.22339 92 2S 0.15931 0.29763 93 3PX 0.00000 0.00000 0.00046 94 3PY 0.00000 0.00000 0.00000 0.00029 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 10 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 97 2S -0.00171 -0.01260 0.00000 -0.00011 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00471 0.00002 0.00000 0.00000 108 2PX -0.00103 -0.01652 0.00012 0.00002 0.00000 109 2PY -0.00005 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00299 -0.01466 0.00002 0.00002 0.00000 112 3PX -0.00221 -0.01551 0.00018 0.00005 0.00000 113 3PY -0.00070 -0.00203 -0.00002 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00010 0.00058 0.00001 0.00000 0.00000 116 4YY -0.00001 -0.00036 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00022 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22496 97 2S 0.15717 0.29630 98 3PX 0.00000 0.00000 0.00040 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 101 11 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 102 2S -0.00117 -0.00748 -0.00005 -0.00002 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00061 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00001 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22363 102 2S 0.15305 0.27309 103 3PX 0.00000 0.00000 0.00014 104 3PY 0.00000 0.00000 0.00000 0.00050 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00008 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00057 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18418 108 2PX 0.00000 0.00000 0.30301 109 2PY 0.00000 0.00000 0.00000 0.28265 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13300 111 3S -0.02233 0.12942 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.07388 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04070 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06904 115 4XX -0.00184 0.00210 0.00000 0.00000 0.00000 116 4YY -0.00192 0.00266 0.00000 0.00000 0.00000 117 4ZZ -0.00143 -0.00575 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15325 112 3PX 0.00000 0.05326 113 3PY 0.00000 0.00000 0.02164 114 3PZ 0.00000 0.00000 0.00000 0.09268 115 4XX 0.00320 0.00000 0.00000 0.00000 0.00137 116 4YY 0.00109 0.00000 0.00000 0.00000 -0.00022 117 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00132 117 4ZZ -0.00001 0.00050 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71146 3 2PX 0.71733 4 2PY 0.75676 5 2PZ 0.57134 6 3S 0.49826 7 3PX 0.20951 8 3PY 0.18559 9 3PZ 0.47022 10 4XX -0.00306 11 4YY -0.00175 12 4ZZ -0.02462 13 4XY 0.01552 14 4XZ 0.00320 15 4YZ 0.00662 16 2 C 1S 1.99220 17 2S 0.70194 18 2PX 0.73917 19 2PY 0.73790 20 2PZ 0.56416 21 3S 0.57518 22 3PX 0.15443 23 3PY 0.16566 24 3PZ 0.49084 25 4XX -0.00259 26 4YY -0.00162 27 4ZZ -0.02167 28 4XY 0.00739 29 4XZ 0.00065 30 4YZ 0.00414 31 3 C 1S 1.99220 32 2S 0.70194 33 2PX 0.73918 34 2PY 0.73790 35 2PZ 0.56415 36 3S 0.57518 37 3PX 0.15443 38 3PY 0.16566 39 3PZ 0.49084 40 4XX -0.00259 41 4YY -0.00162 42 4ZZ -0.02167 43 4XY 0.00739 44 4XZ 0.00065 45 4YZ 0.00414 46 4 C 1S 1.99189 47 2S 0.71146 48 2PX 0.71733 49 2PY 0.75676 50 2PZ 0.57134 51 3S 0.49826 52 3PX 0.20951 53 3PY 0.18559 54 3PZ 0.47022 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00662 61 5 C 1S 1.99185 62 2S 0.69915 63 2PX 0.74892 64 2PY 0.70399 65 2PZ 0.62505 66 3S 0.49660 67 3PX 0.17478 68 3PY 0.16403 69 3PZ 0.51420 70 4XX 0.00054 71 4YY 0.00005 72 4ZZ -0.02441 73 4XY 0.01004 74 4XZ 0.00644 75 4YZ 0.00153 76 6 H 1S 0.54551 77 2S 0.46806 78 3PX 0.00595 79 3PY 0.00357 80 3PZ 0.00301 81 7 H 1S 0.54365 82 2S 0.48374 83 3PX 0.00668 84 3PY 0.00365 85 3PZ 0.00327 86 8 H 1S 0.52183 87 2S 0.69710 88 3PX 0.00075 89 3PY 0.00414 90 3PZ 0.00090 91 9 H 1S 0.54365 92 2S 0.48374 93 3PX 0.00668 94 3PY 0.00365 95 3PZ 0.00327 96 10 H 1S 0.54551 97 2S 0.46806 98 3PX 0.00595 99 3PY 0.00357 100 3PZ 0.00301 101 11 H 1S 0.54446 102 2S 0.46893 103 3PX 0.00203 104 3PY 0.00744 105 3PZ 0.00364 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63107 109 2PY 0.59855 110 2PZ 0.30111 111 3S 0.36547 112 3PX 0.17353 113 3PY 0.13836 114 3PZ 0.30467 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01641 119 4XZ 0.00454 120 4YZ 0.00301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860419 0.574385 -0.031103 -0.039753 0.528439 0.322477 2 C 0.574385 4.812622 -0.011736 -0.031103 -0.037434 -0.052683 3 C -0.031103 -0.011736 4.812622 0.574386 -0.037434 0.000213 4 C -0.039753 -0.031103 0.574386 4.860420 0.528438 0.007307 5 C 0.528439 -0.037434 -0.037434 0.528438 4.990233 -0.070271 6 H 0.322477 -0.052683 0.000213 0.007307 -0.070271 0.836455 7 H -0.043551 0.310706 0.003113 0.000828 0.008778 -0.016097 8 H 0.001130 -0.026265 -0.026266 0.001130 0.001589 -0.000189 9 H 0.000828 0.003113 0.310707 -0.043551 0.008778 0.000018 10 H 0.007307 0.000213 -0.052683 0.322477 -0.070271 -0.000271 11 H -0.054924 0.006201 0.006201 -0.054924 0.340018 -0.009969 12 B -0.017377 0.559758 0.559757 -0.017377 -0.078105 0.009121 7 8 9 10 11 12 1 C -0.043551 0.001130 0.000828 0.007307 -0.054924 -0.017377 2 C 0.310706 -0.026265 0.003113 0.000213 0.006201 0.559758 3 C 0.003113 -0.026266 0.310707 -0.052683 0.006201 0.559757 4 C 0.000828 0.001130 -0.043551 0.322477 -0.054924 -0.017377 5 C 0.008778 0.001589 0.008778 -0.070271 0.340018 -0.078105 6 H -0.016097 -0.000189 0.000018 -0.000271 -0.009969 0.009121 7 H 0.840648 -0.002388 -0.000154 0.000018 -0.000282 -0.060618 8 H -0.002388 0.957718 -0.002388 -0.000189 0.000012 0.320823 9 H -0.000154 -0.002388 0.840647 -0.016097 -0.000282 -0.060618 10 H 0.000018 -0.000189 -0.016097 0.836455 -0.009969 0.009121 11 H -0.000282 0.000012 -0.000282 -0.009969 0.803740 0.000674 12 B -0.060618 0.320823 -0.060618 0.009121 0.000674 3.844544 Mulliken atomic charges: 1 1 C -0.108277 2 C -0.107777 3 C -0.107776 4 C -0.108277 5 C -0.112755 6 H -0.026111 7 H -0.041000 8 H -0.224717 9 H -0.041000 10 H -0.026111 11 H -0.026496 12 B -0.069703 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134388 2 C -0.148776 3 C -0.148776 4 C -0.134388 5 C -0.139251 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.294420 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.135087 2 C -0.221540 3 C -0.221539 4 C 0.135086 5 C -0.261453 6 H -0.095753 7 H -0.093080 8 H -0.278549 9 H -0.093080 10 H -0.095753 11 H -0.072785 12 B 0.163360 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039334 2 C -0.314620 3 C -0.314619 4 C 0.039333 5 C -0.334239 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115189 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8855 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8454 Z= 0.0000 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8542 YY= -49.9612 ZZ= -41.9730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4086 YY= -4.6984 ZZ= 3.2898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 28.3871 ZZZ= 0.0000 XYY= 0.0001 XXY= 4.6354 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6203 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7298 YYYY= -431.1320 ZZZZ= -47.1654 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= -0.0007 ZZZX= 0.0000 ZZZY= -0.0007 XXYY= -124.8696 XXZZ= -70.9381 YYZZ= -73.2475 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883735873475D+02 E-N=-8.921788699549D+02 KE= 2.169336844162D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -9.98370 15.88161 2 (A)--O -9.98369 15.88191 3 (A)--O -9.97444 15.88189 4 (A)--O -9.94511 15.88527 5 (A)--O -9.94509 15.88219 6 (A)--O -6.47351 10.79417 7 (A)--O -0.60438 1.48281 8 (A)--O -0.51955 1.54554 9 (A)--O -0.46083 1.45609 10 (A)--O -0.36651 1.37227 11 (A)--O -0.32168 1.19547 12 (A)--O -0.28948 1.00770 13 (A)--O -0.20935 1.12592 14 (A)--O -0.20374 1.19159 15 (A)--O -0.18996 1.35682 16 (A)--O -0.16885 1.19443 17 (A)--O -0.13211 0.90604 18 (A)--O -0.09166 1.08412 19 (A)--O -0.08376 1.29587 20 (A)--O -0.03493 1.07523 21 (A)--O 0.01094 0.96991 22 (A)--V 0.21471 1.28921 23 (A)--V 0.23250 1.09962 24 (A)--V 0.26832 0.88839 25 (A)--V 0.31517 0.94796 26 (A)--V 0.33509 0.98157 27 (A)--V 0.35288 1.10084 28 (A)--V 0.35784 1.10048 29 (A)--V 0.37026 1.38209 30 (A)--V 0.41016 1.12546 31 (A)--V 0.45223 0.95510 32 (A)--V 0.48959 1.08556 33 (A)--V 0.50923 1.51198 34 (A)--V 0.51676 1.42504 35 (A)--V 0.61208 1.54514 36 (A)--V 0.61784 1.44685 37 (A)--V 0.67921 1.65192 38 (A)--V 0.69090 1.42841 39 (A)--V 0.73804 1.92097 40 (A)--V 0.76094 1.99412 41 (A)--V 0.78828 1.97072 42 (A)--V 0.80228 2.08410 43 (A)--V 0.80421 2.14903 44 (A)--V 0.81754 2.11998 45 (A)--V 0.82597 2.29015 46 (A)--V 0.83742 2.66736 47 (A)--V 0.85614 2.20646 48 (A)--V 0.86862 2.26071 49 (A)--V 0.93699 2.30078 50 (A)--V 0.98933 2.23274 51 (A)--V 1.00621 2.60600 52 (A)--V 1.01162 2.49589 53 (A)--V 1.03240 2.51979 54 (A)--V 1.03475 2.49633 55 (A)--V 1.05597 2.57019 56 (A)--V 1.11352 2.43533 57 (A)--V 1.13415 2.82878 58 (A)--V 1.16339 2.25898 59 (A)--V 1.18819 2.36768 60 (A)--V 1.26629 2.03801 61 (A)--V 1.28277 2.04159 62 (A)--V 1.30649 2.27008 63 (A)--V 1.39437 2.30573 64 (A)--V 1.39746 2.14617 65 (A)--V 1.40914 2.06798 66 (A)--V 1.48828 2.37646 67 (A)--V 1.55975 2.40014 68 (A)--V 1.58318 2.45316 69 (A)--V 1.61779 2.46671 70 (A)--V 1.62226 2.48843 71 (A)--V 1.63727 2.53654 72 (A)--V 1.75573 2.53454 73 (A)--V 1.84657 2.88141 74 (A)--V 1.86828 2.74056 75 (A)--V 2.00409 3.01219 76 (A)--V 2.06990 3.10460 77 (A)--V 2.07258 3.20378 78 (A)--V 2.08979 2.87223 79 (A)--V 2.11659 3.22006 80 (A)--V 2.11765 2.87664 81 (A)--V 2.15268 3.22843 82 (A)--V 2.18619 3.29685 83 (A)--V 2.20397 2.97040 84 (A)--V 2.28183 3.35518 85 (A)--V 2.36348 3.29817 86 (A)--V 2.45628 3.44221 87 (A)--V 2.48181 3.43865 88 (A)--V 2.50350 3.43209 89 (A)--V 2.52053 3.56540 90 (A)--V 2.53007 3.13007 91 (A)--V 2.53661 3.48261 92 (A)--V 2.58789 3.34202 93 (A)--V 2.59188 3.31522 94 (A)--V 2.60331 3.31056 95 (A)--V 2.66646 3.94558 96 (A)--V 2.66847 3.77487 97 (A)--V 2.67679 3.77548 98 (A)--V 2.73902 3.47396 99 (A)--V 2.74832 3.77540 100 (A)--V 2.77917 3.58989 101 (A)--V 2.81027 3.81262 102 (A)--V 2.88086 3.95721 103 (A)--V 2.91977 3.74712 104 (A)--V 2.93106 4.24291 105 (A)--V 3.13322 4.23595 106 (A)--V 3.19475 4.50761 107 (A)--V 3.24193 4.69902 108 (A)--V 3.31677 4.54408 109 (A)--V 3.41492 4.72389 110 (A)--V 3.42242 4.84342 111 (A)--V 3.50882 4.93450 112 (A)--V 3.62010 5.37783 113 (A)--V 3.66287 5.26173 114 (A)--V 3.86820 7.27135 115 (A)--V 4.07554 6.01665 116 (A)--V 4.38390 10.06225 117 (A)--V 4.41712 10.15866 118 (A)--V 4.61101 10.12666 119 (A)--V 4.68166 9.93050 120 (A)--V 4.95136 10.03802 Total kinetic energy from orbitals= 2.169336844162D+02 Exact polarizability: 83.369 0.000 86.206 0.000 0.000 26.844 Approx polarizability: 136.485 0.000 142.526 0.000 0.000 40.287 ******************************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: vibrational analysis boron Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83434 2 C 1 S Val( 2S) 0.94977 0.04281 3 C 1 S Ryd( 3S) 0.00058 1.38080 4 C 1 S Ryd( 4S) 0.00004 4.23440 5 C 1 px Val( 2p) 1.12957 0.16053 6 C 1 px Ryd( 3p) 0.00525 1.14842 7 C 1 py Val( 2p) 1.11631 0.16484 8 C 1 py Ryd( 3p) 0.00454 1.01559 9 C 1 pz Val( 2p) 1.04144 0.10337 10 C 1 pz Ryd( 3p) 0.00090 0.81631 11 C 1 dxy Ryd( 3d) 0.00097 2.76988 12 C 1 dxz Ryd( 3d) 0.00029 2.11516 13 C 1 dyz Ryd( 3d) 0.00065 2.14750 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.66464 15 C 1 dz2 Ryd( 3d) 0.00036 2.54248 16 C 2 S Cor( 1S) 1.99901 -9.79380 17 C 2 S Val( 2S) 1.04966 0.00473 18 C 2 S Ryd( 3S) 0.00099 1.34721 19 C 2 S Ryd( 4S) 0.00002 4.55837 20 C 2 px Val( 2p) 1.28834 0.13839 21 C 2 px Ryd( 3p) 0.00476 1.33833 22 C 2 py Val( 2p) 1.14511 0.16503 23 C 2 py Ryd( 3p) 0.00335 1.00764 24 C 2 pz Val( 2p) 1.09417 0.11695 25 C 2 pz Ryd( 3p) 0.00078 0.85681 26 C 2 dxy Ryd( 3d) 0.00038 2.69007 27 C 2 dxz Ryd( 3d) 0.00006 2.13388 28 C 2 dyz Ryd( 3d) 0.00039 2.16641 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.75199 30 C 2 dz2 Ryd( 3d) 0.00035 2.53023 31 C 3 S Cor( 1S) 1.99901 -9.79380 32 C 3 S Val( 2S) 1.04966 0.00473 33 C 3 S Ryd( 3S) 0.00099 1.34721 34 C 3 S Ryd( 4S) 0.00002 4.55837 35 C 3 px Val( 2p) 1.28834 0.13839 36 C 3 px Ryd( 3p) 0.00476 1.33832 37 C 3 py Val( 2p) 1.14511 0.16503 38 C 3 py Ryd( 3p) 0.00335 1.00764 39 C 3 pz Val( 2p) 1.09416 0.11695 40 C 3 pz Ryd( 3p) 0.00078 0.85681 41 C 3 dxy Ryd( 3d) 0.00038 2.69007 42 C 3 dxz Ryd( 3d) 0.00006 2.13388 43 C 3 dyz Ryd( 3d) 0.00039 2.16641 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.75198 45 C 3 dz2 Ryd( 3d) 0.00035 2.53022 46 C 4 S Cor( 1S) 1.99910 -9.83434 47 C 4 S Val( 2S) 0.94977 0.04281 48 C 4 S Ryd( 3S) 0.00058 1.38080 49 C 4 S Ryd( 4S) 0.00004 4.23440 50 C 4 px Val( 2p) 1.12957 0.16052 51 C 4 px Ryd( 3p) 0.00525 1.14843 52 C 4 py Val( 2p) 1.11631 0.16484 53 C 4 py Ryd( 3p) 0.00454 1.01559 54 C 4 pz Val( 2p) 1.04144 0.10337 55 C 4 pz Ryd( 3p) 0.00090 0.81631 56 C 4 dxy Ryd( 3d) 0.00097 2.76988 57 C 4 dxz Ryd( 3d) 0.00029 2.11516 58 C 4 dyz Ryd( 3d) 0.00065 2.14750 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66464 60 C 4 dz2 Ryd( 3d) 0.00036 2.54248 61 C 5 S Cor( 1S) 1.99907 -9.82777 62 C 5 S Val( 2S) 0.94717 0.04235 63 C 5 S Ryd( 3S) 0.00059 1.30890 64 C 5 S Ryd( 4S) 0.00004 4.34111 65 C 5 px Val( 2p) 1.07119 0.16908 66 C 5 px Ryd( 3p) 0.00441 0.88741 67 C 5 py Val( 2p) 1.16270 0.15610 68 C 5 py Ryd( 3p) 0.00431 1.31021 69 C 5 pz Val( 2p) 1.14604 0.09998 70 C 5 pz Ryd( 3p) 0.00209 0.81844 71 C 5 dxy Ryd( 3d) 0.00057 2.64927 72 C 5 dxz Ryd( 3d) 0.00052 2.15630 73 C 5 dyz Ryd( 3d) 0.00016 2.11168 74 C 5 dx2y2 Ryd( 3d) 0.00077 2.78214 75 C 5 dz2 Ryd( 3d) 0.00037 2.53565 76 H 6 S Val( 1S) 0.81839 0.24452 77 H 6 S Ryd( 2S) 0.00197 0.76097 78 H 6 px Ryd( 2p) 0.00033 3.04798 79 H 6 py Ryd( 2p) 0.00017 2.85329 80 H 6 pz Ryd( 2p) 0.00017 2.41156 81 H 7 S Val( 1S) 0.81394 0.26590 82 H 7 S Ryd( 2S) 0.00142 0.79834 83 H 7 px Ryd( 2p) 0.00037 3.11527 84 H 7 py Ryd( 2p) 0.00020 2.75432 85 H 7 pz Ryd( 2p) 0.00019 2.42947 86 H 8 S Val( 1S) 1.09598 0.20754 87 H 8 S Ryd( 2S) 0.00012 0.93807 88 H 8 px Ryd( 2p) 0.00001 2.60785 89 H 8 py Ryd( 2p) 0.00037 3.12592 90 H 8 pz Ryd( 2p) 0.00004 2.43475 91 H 9 S Val( 1S) 0.81394 0.26590 92 H 9 S Ryd( 2S) 0.00142 0.79835 93 H 9 px Ryd( 2p) 0.00037 3.11527 94 H 9 py Ryd( 2p) 0.00020 2.75432 95 H 9 pz Ryd( 2p) 0.00019 2.42947 96 H 10 S Val( 1S) 0.81839 0.24452 97 H 10 S Ryd( 2S) 0.00197 0.76097 98 H 10 px Ryd( 2p) 0.00033 3.04798 99 H 10 py Ryd( 2p) 0.00017 2.85329 100 H 10 pz Ryd( 2p) 0.00017 2.41156 101 H 11 S Val( 1S) 0.81228 0.24693 102 H 11 S Ryd( 2S) 0.00130 0.75050 103 H 11 px Ryd( 2p) 0.00008 2.71354 104 H 11 py Ryd( 2p) 0.00040 3.19831 105 H 11 pz Ryd( 2p) 0.00021 2.41606 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67846 0.28697 108 B 12 S Ryd( 3S) 0.00040 1.20973 109 B 12 S Ryd( 4S) 0.00020 3.14299 110 B 12 px Val( 2p) 0.69905 0.36604 111 B 12 px Ryd( 3p) 0.00377 0.66674 112 B 12 py Val( 2p) 0.83940 0.39671 113 B 12 py Ryd( 3p) 0.00308 0.81578 114 B 12 pz Val( 2p) 0.57057 0.23026 115 B 12 pz Ryd( 3p) 0.00183 0.68197 116 B 12 dxy Ryd( 3d) 0.00082 2.22909 117 B 12 dxz Ryd( 3d) 0.00022 1.75812 118 B 12 dyz Ryd( 3d) 0.00026 1.72011 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32787 120 B 12 dz2 Ryd( 3d) 0.00033 2.07449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25031 1.99910 4.23708 0.01413 6.25031 C 2 -0.58807 1.99901 4.57728 0.01178 6.58807 C 3 -0.58807 1.99901 4.57728 0.01178 6.58807 C 4 -0.25031 1.99910 4.23708 0.01413 6.25031 C 5 -0.34002 1.99907 4.32711 0.01384 6.34002 H 6 0.17898 0.00000 0.81839 0.00263 0.82102 H 7 0.18387 0.00000 0.81394 0.00218 0.81613 H 8 -0.09651 0.00000 1.09598 0.00054 1.09651 H 9 0.18387 0.00000 0.81394 0.00218 0.81613 H 10 0.17898 0.00000 0.81839 0.00263 0.82102 H 11 0.18573 0.00000 0.81228 0.00199 0.81427 B 12 0.20185 1.99906 2.78748 0.01160 4.79815 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 3 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.38)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 1.10) H 9 1S( 0.81) H 10 1S( 0.82) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10622 2.89378 6 12 0 3 3 3 0.49 2(2) 1.90 39.10622 2.89378 6 12 0 3 3 3 0.49 3(1) 1.80 39.10622 2.89378 6 12 0 3 3 3 0.49 4(2) 1.80 39.10622 2.89378 6 12 0 3 3 3 0.49 5(1) 1.70 40.45451 1.54549 6 14 0 1 1 3 0.40 6(2) 1.70 40.37203 1.62797 6 14 0 1 1 3 0.49 7(3) 1.70 40.45451 1.54549 6 14 0 1 1 3 0.40 8(1) 1.60 40.45451 1.54549 6 14 0 1 1 3 0.40 9(2) 1.60 40.37203 1.62797 6 14 0 1 1 3 0.49 10(3) 1.60 40.45451 1.54549 6 14 0 1 1 3 0.40 11(1) 1.50 40.45451 1.54549 6 14 0 1 1 3 0.40 12(2) 1.50 40.37203 1.62797 6 14 0 1 1 3 0.49 13(3) 1.50 40.45451 1.54549 6 14 0 1 1 3 0.40 14(1) 1.70 40.45451 1.54549 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.46013 ( 94.867% of 30) ================== ============================ Total Lewis 40.45451 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48627 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54549 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0576 -0.0311 -0.7868 -0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 2 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 2. (1.76872) BD ( 2) C 1 - C 2 ( 48.12%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 51.88%) 0.7203* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 3. (1.97969) BD ( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.6873 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0080 -0.0107 ( 50.04%) 0.7074* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 4. (1.98568) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0070 0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 0.0116 0.0000 5. (1.98421) BD ( 1) C 2 - H 7 ( 59.41%) 0.7708* C 2 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.7905 -0.0002 0.3471 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0191 -0.0100 0.0000 6. (1.96997) BD ( 1) C 2 - B 12 ( 66.70%) 0.8167* C 2 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.6118 -0.0293 -0.4524 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7056 -0.0394 0.4070 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 7. (1.98270) BD ( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0576 0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 8. (1.76873) BD ( 2) C 3 - C 4 ( 51.88%) 0.7203* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 0.0185 0.0000 0.0000 ( 48.12%) 0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 -0.0171 0.0000 0.0000 9. (1.98421) BD ( 1) C 3 - H 9 ( 59.41%) 0.7708* C 3 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.7905 0.0002 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0191 -0.0100 0.0000 10. (1.96997) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.6118 -0.0293 0.4524 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7056 -0.0394 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 11. (1.97969) BD ( 1) C 4 - C 5 ( 49.96%) 0.7068* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6873 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 50.04%) 0.7074* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 12. (1.98568) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.7230 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0070 -0.0111 ( 40.68%) 0.6378* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 -0.0116 0.0000 13. (1.98505) BD ( 1) C 5 - H 11 ( 59.44%) 0.7710* C 5 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 40.56%) 0.6369* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 -0.0217 0.0000 14. (1.98607) BD ( 1) H 8 - B 12 ( 55.09%) 0.7422* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0180 0.0000 ( 44.91%) 0.6701* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14704) LP ( 1) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 -0.0088 0.0000 0.0000 22. (0.57244) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 0.0199 0.0000 0.0000 23. (0.00521) RY*( 1) C 1 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0071 -0.0079 0.0191 0.8879 -0.0212 -0.3606 0.0000 0.0000 -0.2690 0.0000 0.0000 0.0809 -0.0401 24. (0.00313) RY*( 2) C 1 s( 0.18%)p99.99( 97.82%)d11.43( 2.01%) 0.0000 0.0009 0.0407 -0.0098 -0.0252 0.3691 -0.0292 0.9168 0.0000 0.0000 -0.0512 0.0000 0.0000 -0.1320 0.0024 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.49%)d39.11( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1570 0.0000 0.4825 0.8616 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 0.2124 -0.2893 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.28%)p 0.01( 1.01%)d 0.15( 12.71%) 0.0000 0.0021 0.9227 0.1070 0.0215 -0.0855 -0.0025 -0.0484 0.0000 0.0000 -0.3034 0.0000 0.0000 -0.1837 0.0360 28. (0.00013) RY*( 6) C 1 s( 11.08%)p 0.19( 2.09%)d 7.84( 86.83%) 0.0000 0.0034 0.3300 0.0429 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5095 0.0000 0.0000 0.7773 0.0670 29. (0.00005) RY*( 7) C 1 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 30. (0.00001) RY*( 8) C 1 s( 2.30%)p 3.12( 7.17%)d39.32( 90.53%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 32. (0.00001) RY*(10) C 1 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 33. (0.00345) RY*( 1) C 2 s( 0.47%)p99.99( 94.05%)d11.57( 5.47%) 0.0000 -0.0331 0.0602 0.0029 -0.0221 -0.9658 -0.0123 0.0838 0.0000 0.0000 -0.2204 0.0000 0.0000 -0.0768 0.0159 34. (0.00206) RY*( 2) C 2 s( 1.83%)p51.99( 95.26%)d 1.59( 2.91%) 0.0000 0.0086 0.1317 -0.0303 -0.0034 -0.0506 0.0342 -0.9741 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.1595 0.0053 35. (0.00089) RY*( 3) C 2 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 -0.1117 0.5352 0.0000 0.0000 36. (0.00017) RY*( 4) C 2 s( 88.55%)p 0.01( 0.65%)d 0.12( 10.80%) 0.0000 0.0008 0.9312 -0.1356 -0.0073 0.0032 0.0233 0.0766 0.0000 0.0000 0.1677 0.0000 0.0000 0.2644 -0.0998 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 38. (0.00006) RY*( 6) C 2 s( 1.03%)p 1.46( 1.50%)d94.73( 97.47%) 39. (0.00001) RY*( 7) C 2 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 40. (0.00001) RY*( 8) C 2 s( 1.44%)p 0.11( 0.15%)d68.38( 98.41%) 41. (0.00001) RY*( 9) C 2 s( 7.01%)p 1.19( 8.35%)d12.07( 84.64%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 43. (0.00345) RY*( 1) C 3 s( 0.47%)p99.99( 94.05%)d11.57( 5.47%) 0.0000 -0.0331 0.0602 0.0029 0.0221 0.9658 -0.0123 0.0838 0.0000 0.0000 0.2204 0.0000 0.0000 -0.0768 0.0159 44. (0.00206) RY*( 2) C 3 s( 1.83%)p51.99( 95.26%)d 1.59( 2.91%) 0.0000 0.0086 0.1316 -0.0303 0.0034 0.0506 0.0342 -0.9741 0.0000 0.0000 0.0601 0.0000 0.0000 -0.1595 0.0053 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.1117 0.5352 0.0000 0.0000 46. (0.00017) RY*( 4) C 3 s( 88.55%)p 0.01( 0.65%)d 0.12( 10.80%) 0.0000 0.0008 0.9312 -0.1356 0.0073 -0.0032 0.0233 0.0766 0.0000 0.0000 -0.1677 0.0000 0.0000 0.2644 -0.0998 47. (0.00006) RY*( 5) C 3 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 48. (0.00006) RY*( 6) C 3 s( 1.03%)p 1.46( 1.50%)d94.71( 97.47%) 49. (0.00001) RY*( 7) C 3 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 50. (0.00001) RY*( 8) C 3 s( 1.44%)p 0.11( 0.15%)d68.38( 98.41%) 51. (0.00001) RY*( 9) C 3 s( 7.01%)p 1.19( 8.35%)d12.07( 84.64%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 53. (0.00521) RY*( 1) C 4 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0071 -0.0079 -0.0191 -0.8879 -0.0212 -0.3606 0.0000 0.0000 0.2690 0.0000 0.0000 0.0809 -0.0401 54. (0.00313) RY*( 2) C 4 s( 0.18%)p99.99( 97.82%)d11.43( 2.01%) 0.0000 0.0009 0.0407 -0.0098 0.0252 -0.3691 -0.0292 0.9168 0.0000 0.0000 0.0512 0.0000 0.0000 -0.1320 0.0024 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.49%)d39.12( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1570 0.0000 -0.4825 0.8616 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 -0.2124 -0.2893 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.28%)p 0.01( 1.01%)d 0.15( 12.71%) 0.0000 0.0021 0.9227 0.1070 -0.0215 0.0855 -0.0025 -0.0484 0.0000 0.0000 0.3034 0.0000 0.0000 -0.1837 0.0360 58. (0.00013) RY*( 6) C 4 s( 11.08%)p 0.19( 2.09%)d 7.84( 86.83%) 0.0000 0.0034 0.3300 0.0429 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5095 0.0000 0.0000 0.7773 0.0670 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 60. (0.00001) RY*( 8) C 4 s( 2.30%)p 3.12( 7.17%)d39.32( 90.53%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 62. (0.00001) RY*(10) C 4 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 63. (0.00435) RY*( 1) C 5 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0117 -0.0027 0.0033 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2618 -0.0336 64. (0.00250) RY*( 2) C 5 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0000 0.0000 65. (0.00126) RY*( 3) C 5 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 -0.2458 0.0000 0.0000 66. (0.00052) RY*( 4) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 67. (0.00036) RY*( 5) C 5 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1202 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1015 -0.0344 68. (0.00012) RY*( 6) C 5 s( 0.00%)p 1.00( 2.25%)d43.50( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1476 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 0.0000 0.0000 69. (0.00005) RY*( 7) C 5 s( 58.52%)p 0.00( 0.07%)d 0.71( 41.41%) 70. (0.00001) RY*( 8) C 5 s( 2.94%)p 2.31( 6.78%)d30.69( 90.28%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 72. (0.00001) RY*(10) C 5 s( 39.80%)p 0.00( 0.08%)d 1.51( 60.12%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0036 -0.0148 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00143) RY*( 1) H 7 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0794 -0.0322 0.0000 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00016) RY*( 3) H 7 s( 0.45%)p99.99( 99.55%) 0.0006 0.0669 -0.4858 0.8715 0.0000 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00012) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0310 0.0000 82. (0.00004) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 3) H 8 s( 0.13%)p99.99( 99.87%) 84. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 85. (0.00143) RY*( 1) H 9 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 -0.0794 -0.0322 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.45%)p99.99( 99.55%) 0.0006 0.0669 0.4858 0.8715 0.0000 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00198) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0036 -0.0148 0.0000 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00131) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 -0.0207 0.0000 94. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 95. (0.00008) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.22( 90.55%)d 1.84( 6.12%) 0.0000 -0.0078 0.1736 0.0554 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.2445 0.0375 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9123 0.3188 0.0000 0.0000 0.0133 0.1278 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2226 0.0044 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0420 0.9249 0.0000 0.0000 0.3779 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.10%)p 0.00( 0.02%)d 0.06( 5.88%) 0.0000 0.0025 -0.3176 0.9166 0.0000 0.0000 -0.0113 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.2415 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.29%)p 2.13( 7.01%)d27.26( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.32%)d 5.98( 85.68%) 106. (0.00001) RY*(10) B 12 s( 5.93%)p 0.14( 0.83%)d15.73( 93.24%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0576 0.0311 0.7868 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 2 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 108. (0.36758) BD*( 2) C 1 - C 2 ( 51.88%) 0.7203* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 48.12%) -0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 109. (0.01838) BD*( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.6873 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0080 -0.0107 ( 49.96%) -0.7068* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 110. (0.01842) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0070 -0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 -0.0116 0.0000 111. (0.01519) BD*( 1) C 2 - H 7 ( 40.59%) 0.6371* C 2 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 -0.7905 0.0002 -0.3471 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0191 0.0100 0.0000 112. (0.01031) BD*( 1) C 2 - B 12 ( 33.30%) 0.5771* C 2 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 -0.6118 0.0293 0.4524 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7056 0.0394 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 113. (0.01821) BD*( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0576 0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 114. (0.36758) BD*( 2) C 3 - C 4 ( 48.12%) 0.6937* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 51.88%) -0.7203* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 115. (0.01519) BD*( 1) C 3 - H 9 ( 40.59%) 0.6371* C 3 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.7905 -0.0002 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0191 0.0100 0.0000 116. (0.01031) BD*( 1) C 3 - B 12 ( 33.30%) 0.5771* C 3 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 -0.6118 0.0293 -0.4524 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7056 0.0394 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 117. (0.01838) BD*( 1) C 4 - C 5 ( 50.04%) 0.7074* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6873 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 49.96%) -0.7068* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 118. (0.01842) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.7230 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0070 0.0111 ( 59.32%) -0.7702* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 0.0116 0.0000 119. (0.01273) BD*( 1) C 5 - H 11 ( 40.56%) 0.6369* C 5 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 59.44%) -0.7710* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0217 0.0000 120. (0.00489) BD*( 1) H 8 - B 12 ( 44.91%) 0.6701* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 -0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 267.6 90.0 263.7 3.9 90.0 91.6 4.0 2. BD ( 2) C 1 - C 2 90.0 267.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 5 90.0 29.8 90.0 32.8 3.1 90.0 206.1 3.7 6. BD ( 1) C 2 - B 12 90.0 327.6 90.0 321.6 5.9 90.0 151.9 4.4 7. BD ( 1) C 3 - C 4 90.0 92.4 90.0 88.4 4.0 90.0 276.3 3.9 8. BD ( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - B 12 90.0 212.4 90.0 218.4 5.9 90.0 28.1 4.4 11. BD ( 1) C 4 - C 5 90.0 150.2 90.0 147.2 3.1 90.0 333.9 3.7 21. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 267.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 0.63 1.92 0.031 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - C 5 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 7 0.89 1.12 0.028 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 5 37.20 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.26 0.25 0.077 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 5 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 1.40 1.94 0.047 3. BD ( 1) C 1 - C 5 / 54. RY*( 2) C 4 1.77 1.40 0.045 3. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 3. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 3. BD ( 1) C 1 - C 5 /111. BD*( 1) C 2 - H 7 1.97 1.13 0.042 3. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - C 5 2.90 1.25 0.054 3. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.23 1.11 0.044 3. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 4. BD ( 1) C 1 - H 6 /112. BD*( 1) C 2 - B 12 2.75 1.06 0.048 4. BD ( 1) C 1 - H 6 /117. BD*( 1) C 4 - C 5 3.68 1.09 0.057 5. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.07 1.71 0.038 5. BD ( 1) C 2 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 5. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 5. BD ( 1) C 2 - H 7 /109. BD*( 1) C 1 - C 5 4.46 1.07 0.062 5. BD ( 1) C 2 - H 7 /112. BD*( 1) C 2 - B 12 1.32 1.03 0.033 5. BD ( 1) C 2 - H 7 /116. BD*( 1) C 3 - B 12 0.94 1.03 0.028 6. BD ( 1) C 2 - B 12 / 23. RY*( 1) C 1 1.20 1.74 0.041 6. BD ( 1) C 2 - B 12 / 24. RY*( 2) C 1 1.20 1.25 0.035 6. BD ( 1) C 2 - B 12 / 44. RY*( 2) C 3 0.83 1.39 0.031 6. BD ( 1) C 2 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 6. BD ( 1) C 2 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 6. BD ( 1) C 2 - B 12 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 6. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - H 7 1.94 0.98 0.039 6. BD ( 1) C 2 - B 12 /115. BD*( 1) C 3 - H 9 3.12 0.98 0.049 6. BD ( 1) C 2 - B 12 /116. BD*( 1) C 3 - B 12 0.57 1.06 0.022 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 0.63 1.92 0.031 7. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 5 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 98. RY*( 2) B 12 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 9 0.89 1.12 0.028 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - B 12 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 5 37.20 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 24.26 0.25 0.077 8. BD ( 2) C 3 - C 4 / 65. RY*( 3) C 5 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 /100. RY*( 4) B 12 0.87 0.85 0.026 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.07 1.71 0.038 9. BD ( 1) C 3 - H 9 / 97. RY*( 1) B 12 0.54 1.20 0.023 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 2 - B 12 0.94 1.03 0.028 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 9. BD ( 1) C 3 - H 9 /116. BD*( 1) C 3 - B 12 1.32 1.03 0.033 9. BD ( 1) C 3 - H 9 /117. BD*( 1) C 4 - C 5 4.46 1.07 0.062 10. BD ( 1) C 3 - B 12 / 34. RY*( 2) C 2 0.83 1.39 0.031 10. BD ( 1) C 3 - B 12 / 53. RY*( 1) C 4 1.20 1.74 0.041 10. BD ( 1) C 3 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 10. BD ( 1) C 3 - B 12 / 85. RY*( 1) H 9 0.86 1.15 0.028 10. BD ( 1) C 3 - B 12 /111. BD*( 1) C 2 - H 7 3.12 0.98 0.049 10. BD ( 1) C 3 - B 12 /112. BD*( 1) C 2 - B 12 0.57 1.06 0.022 10. BD ( 1) C 3 - B 12 /113. BD*( 1) C 3 - C 4 4.65 1.12 0.065 10. BD ( 1) C 3 - B 12 /115. BD*( 1) C 3 - H 9 1.94 0.98 0.039 10. BD ( 1) C 3 - B 12 /118. BD*( 1) C 4 - H 10 4.26 0.96 0.057 11. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 1.77 1.40 0.045 11. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 1.40 1.94 0.047 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - C 5 2.90 1.25 0.054 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - H 9 1.97 1.13 0.042 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 0.88 1.11 0.028 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 12. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 0.90 1.78 0.036 12. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.04 1.77 0.038 12. BD ( 1) C 4 - H 10 /109. BD*( 1) C 1 - C 5 3.68 1.09 0.057 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.60 1.12 0.023 12. BD ( 1) C 4 - H 10 /116. BD*( 1) C 3 - B 12 2.75 1.06 0.048 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /109. BD*( 1) C 1 - C 5 0.65 1.10 0.024 13. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - C 5 0.65 1.10 0.024 14. BD ( 1) H 8 - B 12 / 33. RY*( 1) C 2 0.81 1.64 0.033 14. BD ( 1) H 8 - B 12 / 43. RY*( 1) C 3 0.81 1.64 0.033 14. BD ( 1) H 8 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 8 - B 12 /113. BD*( 1) C 3 - C 4 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.08 10.91 0.134 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.54 10.75 0.115 15. CR ( 1) C 1 /111. BD*( 1) C 2 - H 7 0.56 10.49 0.068 15. CR ( 1) C 1 /112. BD*( 1) C 2 - B 12 1.09 10.58 0.096 15. CR ( 1) C 1 /117. BD*( 1) C 4 - C 5 0.75 10.62 0.080 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.080 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.01 10.72 0.131 16. CR ( 1) C 2 / 97. RY*( 1) B 12 0.50 10.70 0.066 16. CR ( 1) C 2 / 98. RY*( 2) B 12 1.65 10.44 0.117 16. CR ( 1) C 2 /109. BD*( 1) C 1 - C 5 0.90 10.57 0.088 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 16. CR ( 1) C 2 /112. BD*( 1) C 2 - B 12 0.97 10.54 0.091 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.01 10.72 0.131 17. CR ( 1) C 3 / 97. RY*( 1) B 12 0.50 10.70 0.066 17. CR ( 1) C 3 / 98. RY*( 2) B 12 1.65 10.44 0.117 17. CR ( 1) C 3 /116. BD*( 1) C 3 - B 12 0.97 10.54 0.091 17. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.90 10.57 0.088 17. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.87 10.43 0.085 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.08 10.91 0.134 18. CR ( 1) C 4 / 64. RY*( 2) C 5 1.54 10.75 0.115 18. CR ( 1) C 4 /109. BD*( 1) C 1 - C 5 0.75 10.62 0.080 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 9 0.56 10.49 0.068 18. CR ( 1) C 4 /116. BD*( 1) C 3 - B 12 1.09 10.58 0.096 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.080 19. CR ( 1) C 5 / 23. RY*( 1) C 1 0.50 11.25 0.067 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.38 10.76 0.109 19. CR ( 1) C 5 / 27. RY*( 5) C 1 0.62 11.24 0.075 19. CR ( 1) C 5 / 53. RY*( 1) C 4 0.50 11.25 0.067 19. CR ( 1) C 5 / 54. RY*( 2) C 4 1.38 10.76 0.109 19. CR ( 1) C 5 / 57. RY*( 5) C 4 0.62 11.24 0.075 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 19. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.66 10.47 0.074 20. CR ( 1) B 12 / 33. RY*( 1) C 2 0.56 7.84 0.059 20. CR ( 1) B 12 / 43. RY*( 1) C 3 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /111. BD*( 1) C 2 - H 7 1.26 7.03 0.084 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 12 /115. BD*( 1) C 3 - H 9 1.26 7.03 0.084 21. LP ( 1) C 5 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 5 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 5 / 55. RY*( 3) C 4 1.02 2.03 0.054 21. LP ( 1) C 5 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 5 / 65. RY*( 3) C 5 2.85 0.78 0.056 21. LP ( 1) C 5 /108. BD*( 2) C 1 - C 2 71.56 0.15 0.107 21. LP ( 1) C 5 /114. BD*( 2) C 3 - C 4 71.55 0.15 0.107 22. LP*( 1) B 12 / 37. RY*( 5) C 2 0.76 1.71 0.060 22. LP*( 1) B 12 / 47. RY*( 5) C 3 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.22 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.21 0.02 0.086 108. BD*( 2) C 1 - C 2 / 26. RY*( 4) C 1 2.42 0.71 0.086 108. BD*( 2) C 1 - C 2 / 35. RY*( 3) C 2 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 45. RY*( 3) C 3 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 56. RY*( 4) C 4 2.42 0.71 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98270 -0.46503 112(g),109(g),119(v),110(g) 64(v),120(v),111(g),98(v) 63(v) 2. BD ( 2) C 1 - C 2 1.76872 -0.02908 21(v),22(v),65(v),100(v) 108(g) 3. BD ( 1) C 1 - C 5 1.97969 -0.46988 107(g),117(g),118(v),111(v) 54(v),33(v),119(g),110(g) 4. BD ( 1) C 1 - H 6 1.98568 -0.31396 117(v),112(v),63(v),33(v) 107(g) 5. BD ( 1) C 2 - H 7 1.98421 -0.28863 109(v),112(g),23(v),116(v) 97(v),107(g) 6. BD ( 1) C 2 - B 12 1.96997 -0.31757 107(g),110(v),115(v),111(g) 24(v),23(v),77(v),44(v) 116(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46503 116(g),117(g),119(v),118(g) 64(v),120(v),115(g),98(v) 63(v) 8. BD ( 2) C 3 - C 4 1.76873 -0.02908 21(v),22(v),65(v),100(v) 114(g) 9. BD ( 1) C 3 - H 9 1.98421 -0.28863 117(v),116(g),53(v),112(v) 97(v),113(g) 10. BD ( 1) C 3 - B 12 1.96997 -0.31757 113(g),118(v),111(v),115(g) 54(v),53(v),85(v),34(v) 112(g) 11. BD ( 1) C 4 - C 5 1.97969 -0.46988 113(g),109(g),110(v),115(v) 24(v),43(v),119(g),118(g) 12. BD ( 1) C 4 - H 10 1.98568 -0.31396 109(v),116(v),63(v),43(v) 113(g) 13. BD ( 1) C 5 - H 11 1.98505 -0.31751 107(v),113(v),23(v),53(v) 109(g),117(g) 14. BD ( 1) H 8 - B 12 1.98607 -0.17251 107(v),113(v),33(v),43(v) 15. CR ( 1) C 1 1.99910 -9.83477 34(v),64(v),112(v),119(v) 117(v),111(v) 16. CR ( 1) C 2 1.99902 -9.79407 24(v),98(v),112(g),109(v) 110(v),97(v) 17. CR ( 1) C 3 1.99902 -9.79407 54(v),98(v),116(g),117(v) 118(v),97(v) 18. CR ( 1) C 4 1.99910 -9.83477 44(v),64(v),116(v),119(v) 109(v),115(v) 19. CR ( 1) C 5 1.99907 -9.82821 24(v),54(v),107(v),113(v) 110(v),118(v),27(v),57(v) 23(v),53(v) 20. CR ( 1) B 12 1.99907 -6.36952 111(v),115(v),107(v),113(v) 33(v),43(v) 21. LP ( 1) C 5 1.14704 0.09689 108(v),114(v),65(g),26(v) 56(v),25(v),55(v) 22. LP*( 1) B 12 0.57244 0.22264 108(v),114(v),100(g),37(v) 47(v) 23. RY*( 1) C 1 0.00521 1.41844 24. RY*( 2) C 1 0.00313 0.93071 25. RY*( 3) C 1 0.00098 2.12630 26. RY*( 4) C 1 0.00045 0.96154 27. RY*( 5) C 1 0.00030 1.40687 28. RY*( 6) C 1 0.00013 2.44295 29. RY*( 7) C 1 0.00005 3.88113 30. RY*( 8) C 1 0.00001 2.59407 31. RY*( 9) C 1 0.00000 1.99293 32. RY*( 10) C 1 0.00001 3.06291 33. RY*( 1) C 2 0.00345 1.46820 34. RY*( 2) C 2 0.00206 1.07548 35. RY*( 3) C 2 0.00089 1.23454 36. RY*( 4) C 2 0.00017 1.62199 37. RY*( 5) C 2 0.00006 1.93693 38. RY*( 6) C 2 0.00006 2.61671 39. RY*( 7) C 2 0.00001 4.46475 40. RY*( 8) C 2 0.00001 2.47177 41. RY*( 9) C 2 0.00001 2.49253 42. RY*( 10) C 2 0.00000 1.98563 43. RY*( 1) C 3 0.00345 1.46819 44. RY*( 2) C 3 0.00206 1.07547 45. RY*( 3) C 3 0.00089 1.23454 46. RY*( 4) C 3 0.00017 1.62199 47. RY*( 5) C 3 0.00006 1.93692 48. RY*( 6) C 3 0.00006 2.61670 49. RY*( 7) C 3 0.00001 4.46474 50. RY*( 8) C 3 0.00001 2.47177 51. RY*( 9) C 3 0.00001 2.49253 52. RY*( 10) C 3 0.00000 1.98563 53. RY*( 1) C 4 0.00521 1.41844 54. RY*( 2) C 4 0.00313 0.93071 55. RY*( 3) C 4 0.00098 2.12630 56. RY*( 4) C 4 0.00045 0.96153 57. RY*( 5) C 4 0.00030 1.40687 58. RY*( 6) C 4 0.00013 2.44296 59. RY*( 7) C 4 0.00005 3.88112 60. RY*( 8) C 4 0.00001 2.59406 61. RY*( 9) C 4 0.00000 1.99293 62. RY*( 10) C 4 0.00001 3.06291 63. RY*( 1) C 5 0.00435 1.45208 64. RY*( 2) C 5 0.00250 0.91389 65. RY*( 3) C 5 0.00126 0.88078 66. RY*( 4) C 5 0.00052 2.15630 67. RY*( 5) C 5 0.00036 1.23335 68. RY*( 6) C 5 0.00012 2.60829 69. RY*( 7) C 5 0.00005 3.76084 70. RY*( 8) C 5 0.00001 2.64389 71. RY*( 9) C 5 0.00000 2.05243 72. RY*( 10) C 5 0.00001 3.18236 73. RY*( 1) H 6 0.00198 0.76311 74. RY*( 2) H 6 0.00017 2.41156 75. RY*( 3) H 6 0.00007 2.71216 76. RY*( 4) H 6 0.00001 3.18080 77. RY*( 1) H 7 0.00143 0.83142 78. RY*( 2) H 7 0.00019 2.42947 79. RY*( 3) H 7 0.00016 2.65088 80. RY*( 4) H 7 0.00001 3.18072 81. RY*( 1) H 8 0.00012 0.94486 82. RY*( 2) H 8 0.00004 2.43475 83. RY*( 3) H 8 0.00001 3.11678 84. RY*( 4) H 8 0.00001 2.60785 85. RY*( 1) H 9 0.00143 0.83142 86. RY*( 2) H 9 0.00019 2.42947 87. RY*( 3) H 9 0.00016 2.65088 88. RY*( 4) H 9 0.00001 3.18072 89. RY*( 1) H 10 0.00198 0.76311 90. RY*( 2) H 10 0.00017 2.41156 91. RY*( 3) H 10 0.00007 2.71216 92. RY*( 4) H 10 0.00001 3.18080 93. RY*( 1) H 11 0.00131 0.75707 94. RY*( 2) H 11 0.00021 2.41606 95. RY*( 3) H 11 0.00008 2.71354 96. RY*( 4) H 11 0.00001 3.18632 97. RY*( 1) B 12 0.00331 0.90924 98. RY*( 2) B 12 0.00207 0.64586 99. RY*( 3) B 12 0.00025 0.87118 100. RY*( 4) B 12 0.00022 0.81840 101. RY*( 5) B 12 0.00022 1.75812 102. RY*( 6) B 12 0.00013 3.59406 103. RY*( 7) B 12 0.00008 2.22545 104. RY*( 8) B 12 0.00002 2.14089 105. RY*( 9) B 12 0.00000 1.59130 106. RY*( 10) B 12 0.00001 2.04840 107. BD*( 1) C 1 - C 2 0.01821 0.80134 108. BD*( 2) C 1 - C 2 0.36758 0.24762 114(r),22(v),21(v),26(g) 35(g) 109. BD*( 1) C 1 - C 5 0.01838 0.78086 110. BD*( 1) C 1 - H 6 0.01842 0.64029 111. BD*( 1) C 2 - H 7 0.01519 0.65965 112. BD*( 1) C 2 - B 12 0.01031 0.74529 113. BD*( 1) C 3 - C 4 0.01821 0.80134 114. BD*( 2) C 3 - C 4 0.36758 0.24762 108(r),22(v),21(v),56(g) 45(g) 115. BD*( 1) C 3 - H 9 0.01519 0.65965 116. BD*( 1) C 3 - B 12 0.01031 0.74529 117. BD*( 1) C 4 - C 5 0.01838 0.78086 118. BD*( 1) C 4 - H 10 0.01842 0.64029 119. BD*( 1) C 5 - H 11 0.01273 0.64560 120. BD*( 1) H 8 - B 12 0.00489 0.69162 ------------------------------- Total Lewis 40.45451 ( 96.3203%) Valence non-Lewis 1.48627 ( 3.5387%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Full mass-weighted force constant matrix: Low frequencies --- -12.4008 -0.0008 -0.0004 0.0003 13.9884 18.0491 Low frequencies --- 371.3811 404.1486 565.1933 Diagonal vibrational polarizability: 1.9694799 3.0023372 2.8337761 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 -- 371.3811 404.1485 565.1933 Red. masses -- 2.6871 3.2201 5.7643 Frc consts -- 0.2184 0.3099 1.0849 IR Inten -- 2.3124 0.0000 0.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.22 -0.23 0.22 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.23 0.22 0.21 0.00 3 6 0.00 0.00 0.14 0.00 0.00 0.23 0.22 -0.21 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.22 -0.23 -0.22 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 0.00 -0.14 0.00 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.52 -0.31 0.08 0.00 7 1 0.00 0.00 0.35 0.00 0.00 -0.36 0.34 -0.06 0.00 8 1 0.00 0.00 -0.62 0.00 0.00 0.00 -0.29 0.00 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.36 0.34 0.06 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.52 -0.31 -0.08 0.00 11 1 0.00 0.00 -0.37 0.00 0.00 0.00 0.21 0.00 0.00 12 5 0.00 0.00 -0.25 0.00 0.00 0.00 0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.4985 607.4756 710.6224 Red. masses -- 6.2902 1.4169 2.2931 Frc consts -- 1.1978 0.3081 0.6823 IR Inten -- 0.0909 11.3888 3.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 3 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 4 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 5 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 6 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 8 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.19 9 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 11 1 0.00 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 -0.57 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 756.8291 813.9121 873.4672 Red. masses -- 1.2406 1.2461 1.4380 Frc consts -- 0.4187 0.4864 0.6464 IR Inten -- 7.3596 0.0000 27.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 2 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 5 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.09 0.00 0.00 0.42 0.00 0.00 -0.28 7 1 0.00 0.00 0.28 0.00 0.00 0.56 0.00 0.00 -0.29 8 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 9 1 0.00 0.00 0.28 0.00 0.00 -0.56 0.00 0.00 -0.29 10 1 0.00 0.00 -0.09 0.00 0.00 -0.42 0.00 0.00 -0.28 11 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 905.9837 917.3671 950.6816 Red. masses -- 3.5318 1.2945 6.0023 Frc consts -- 1.7080 0.6419 3.1962 IR Inten -- 0.1158 0.8733 0.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 2 6 0.25 0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 3 6 -0.25 0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 4 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 5 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 6 1 -0.04 -0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 7 1 0.43 -0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.00 8 1 0.00 0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 9 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 10 1 0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.00 11 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 12 5 0.00 0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 951.0474 960.3287 1012.3804 Red. masses -- 1.3071 1.1660 2.3549 Frc consts -- 0.6965 0.6335 1.4220 IR Inten -- 0.0000 1.7645 3.9203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.13 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.02 -0.10 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.02 -0.10 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.06 0.13 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 6 1 0.00 0.00 0.53 0.00 0.00 -0.53 -0.31 -0.25 0.00 7 1 0.00 0.00 -0.45 0.00 0.00 0.38 0.14 -0.48 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 9 1 0.00 0.00 0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 10 1 0.00 0.00 -0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.5598 1175.1676 1179.7529 Red. masses -- 1.3611 1.0799 1.1586 Frc consts -- 0.9433 0.8787 0.9501 IR Inten -- 3.3207 0.9257 1.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 2 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 3 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 4 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 5 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 6 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 7 1 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 8 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 9 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.41 0.00 10 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 11 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.5540 1333.0935 1448.6802 Red. masses -- 2.3691 2.2937 1.9962 Frc consts -- 2.1034 2.4016 2.4683 IR Inten -- 1.3986 30.6488 9.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 2 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.16 0.00 3 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.16 0.00 4 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 5 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 6 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 7 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 8 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 9 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 10 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 11 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1463.3283 1564.6258 1592.3357 Red. masses -- 2.0565 4.1950 4.2797 Frc consts -- 2.5946 6.0506 6.3935 IR Inten -- 13.8398 7.3175 40.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 2 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 3 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 4 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 5 6 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 6 1 -0.33 -0.40 0.00 -0.06 0.21 0.00 -0.34 -0.46 0.00 7 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 8 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 9 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 10 1 -0.33 0.40 0.00 -0.06 -0.21 0.00 0.34 -0.46 0.00 11 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.2836 3028.1861 3030.4862 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8600 5.8289 5.8574 IR Inten -- 368.4640 107.1390 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.46 -0.29 0.00 0.44 -0.28 0.00 7 1 -0.02 -0.02 0.00 -0.40 -0.18 0.00 -0.44 -0.20 0.00 8 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.02 -0.02 0.00 0.40 -0.18 0.00 -0.44 0.20 0.00 10 1 0.01 0.00 0.00 -0.45 -0.29 0.00 0.44 0.28 0.00 11 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.6384 3062.2592 3116.3520 Red. masses -- 1.0928 1.0886 1.0928 Frc consts -- 6.0311 6.0144 6.2527 IR Inten -- 379.7130 11.3607 111.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 2 6 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 3 6 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 4 6 -0.04 -0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 6 1 0.40 -0.26 0.00 0.33 -0.21 0.00 -0.19 0.12 0.00 7 1 0.47 0.21 0.00 0.50 0.22 0.00 -0.08 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 9 1 0.47 -0.21 0.00 -0.50 0.22 0.00 0.08 -0.04 0.00 10 1 0.40 0.26 0.00 -0.33 -0.21 0.00 0.19 0.12 0.00 11 1 -0.01 0.00 0.00 0.00 0.30 0.00 0.00 0.94 0.00 12 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 327.53369 337.90274 665.43642 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26444 0.25633 0.13016 Rotational constants (GHZ): 5.51009 5.34101 2.71212 Zero-point vibrational energy 246326.8 (Joules/Mol) 58.87351 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.33 581.48 813.19 817.94 874.02 (Kelvin) 1022.43 1088.91 1171.04 1256.72 1303.51 1319.89 1367.82 1368.34 1381.70 1456.59 1560.44 1690.80 1697.40 1766.17 1918.02 2084.33 2105.40 2251.14 2291.01 3519.65 4356.88 4360.19 4403.57 4405.90 4483.73 Zero-point correction= 0.093821 (Hartree/Particle) Thermal correction to Energy= 0.098523 Thermal correction to Enthalpy= 0.099467 Thermal correction to Gibbs Free Energy= 0.066175 Sum of electronic and zero-point Energies= -218.926710 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921063 Sum of electronic and thermal Free Energies= -218.954356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.824 18.843 70.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.882 5.327 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.948 Vibration 3 0.921 1.107 0.514 Vibration 4 0.925 1.099 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.364509D-30 -30.438291 -70.086755 Total V=0 0.520286D+13 12.716242 29.280229 Vib (Bot) 0.141130D-42 -42.850382 -98.666650 Vib (Bot) 1 0.489759D+00 -0.310018 -0.713842 Vib (Bot) 2 0.439674D+00 -0.356869 -0.821722 Vib (Bot) 3 0.273597D+00 -0.562888 -1.296098 Vib (Bot) 4 0.271124D+00 -0.566832 -1.305179 Vib (Bot) 5 0.243912D+00 -0.612767 -1.410948 Vib (V=0) 0.201443D+01 0.304151 0.700334 Vib (V=0) 1 0.119990D+01 0.079146 0.182241 Vib (V=0) 2 0.116582D+01 0.066631 0.153423 Vib (V=0) 3 0.106996D+01 0.029368 0.067622 Vib (V=0) 4 0.106878D+01 0.028887 0.066516 Vib (V=0) 5 0.105632D+01 0.023796 0.054792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971457D+05 4.987424 11.483967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056629 0.000005475 0.000000406 2 6 -0.000036955 -0.000037800 0.000000365 3 6 0.000036572 -0.000036825 0.000000314 4 6 -0.000054949 0.000004307 0.000000495 5 6 -0.000000930 -0.000105521 -0.000000530 6 1 -0.000020861 0.000025061 -0.000000018 7 1 0.000024727 -0.000002523 -0.000000159 8 1 0.000000285 -0.000051456 0.000000193 9 1 -0.000024753 -0.000002786 -0.000000181 10 1 0.000020436 0.000025239 -0.000000016 11 1 0.000000119 0.000060751 -0.000000136 12 5 -0.000000319 0.000116078 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116078 RMS 0.000035773 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000057( 1) 0.000005( 13) 0.000000( 25) 2 C -0.000037( 2) -0.000038( 14) 0.000000( 26) 3 C 0.000037( 3) -0.000037( 15) 0.000000( 27) 4 C -0.000055( 4) 0.000004( 16) 0.000000( 28) 5 C -0.000001( 5) -0.000106( 17) -0.000001( 29) 6 H -0.000021( 6) 0.000025( 18) 0.000000( 30) 7 H 0.000025( 7) -0.000003( 19) 0.000000( 31) 8 H 0.000000( 8) -0.000051( 20) 0.000000( 32) 9 H -0.000025( 9) -0.000003( 21) 0.000000( 33) 10 H 0.000020( 10) 0.000025( 22) 0.000000( 34) 11 H 0.000000( 11) 0.000061( 23) 0.000000( 35) 12 B 0.000000( 12) 0.000116( 24) -0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000116078 RMS 0.000035773 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. Eigenvalues --- 0.01112 0.01511 0.02381 0.02974 0.03439 Eigenvalues --- 0.04725 0.05129 0.05612 0.05848 0.06295 Eigenvalues --- 0.06755 0.08439 0.09284 0.14855 0.15620 Eigenvalues --- 0.17157 0.17535 0.17888 0.24063 0.32166 Eigenvalues --- 0.35449 0.54257 0.56462 0.75514 0.76822 Eigenvalues --- 0.85760 0.98160 0.98596 1.12392 1.16773 Angle between quadratic step and forces= 59.81 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30441 0.00006 0.00000 -0.00003 -0.00003 2.30438 Y1 -1.27938 0.00001 0.00000 -0.00001 -0.00002 -1.27940 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X2 2.41463 -0.00004 0.00000 -0.00015 -0.00015 2.41449 Y2 1.36170 -0.00004 0.00000 -0.00003 -0.00004 1.36166 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X3 -2.41462 0.00004 0.00000 0.00014 0.00014 -2.41448 Y3 1.36172 -0.00004 0.00000 -0.00003 -0.00003 1.36168 Z3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.30442 -0.00005 0.00000 0.00003 0.00003 -2.30439 Y4 -1.27936 0.00000 0.00000 -0.00001 -0.00002 -1.27938 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y5 -2.59858 -0.00011 0.00000 -0.00021 -0.00021 -2.59879 Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 X6 4.04764 -0.00002 0.00000 0.00006 0.00006 4.04770 Y6 -2.40110 0.00003 0.00000 0.00031 0.00030 -2.40079 Z6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X7 4.31338 0.00002 0.00000 0.00007 0.00007 4.31345 Y7 2.19258 0.00000 0.00000 -0.00031 -0.00031 2.19226 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 Y8 5.19932 -0.00005 0.00000 0.00004 0.00004 5.19935 Z8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X9 -4.31336 -0.00002 0.00000 -0.00008 -0.00008 -4.31344 Y9 2.19261 0.00000 0.00000 -0.00032 -0.00032 2.19229 Z9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X10 -4.04766 0.00002 0.00000 -0.00007 -0.00007 -4.04772 Y10 -2.40107 0.00003 0.00000 0.00031 0.00031 -2.40077 Z10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Y11 -4.66140 0.00006 0.00000 -0.00002 -0.00002 -4.66142 Z11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 X12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y12 2.89650 0.00012 0.00000 0.00032 0.00032 2.89682 Z12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.183619D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 8 minutes 13.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 14:14:07 2011.