Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41253/Gau-13772.inp -scrdir=/home/scan-user-1/run/41253/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 13773. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5324844.cx1/rwf ----------------------------------------------------- # freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- b borazine freq 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.13991 1.23613 H 0. 0. -2.47029 H 0. -2.13991 1.23613 B 0. 0. 1.42876 B 0. 1.23715 -0.7139 B 0. -1.23715 -0.7139 N 0. 0. -1.42643 N 0. -1.23595 0.7139 N 0. 1.23595 0.7139 Cl 0. 2.88866 -1.66873 Cl 0. -2.88866 -1.66873 Cl 0. 0. 3.3365 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 1 0 0.000000 2.139911 1.236132 2 1 0 0.000000 0.000000 -2.470293 3 1 0 0.000000 -2.139911 1.236132 4 5 0 0.000000 0.000000 1.428764 5 5 0 0.000000 1.237151 -0.713901 6 5 0 0.000000 -1.237151 -0.713901 7 7 0 0.000000 0.000000 -1.426429 8 7 0 0.000000 -1.235947 0.713900 9 7 0 0.000000 1.235947 0.713900 10 17 0 0.000000 2.888656 -1.668734 11 17 0 0.000000 -2.888656 -1.668734 12 17 0 0.000000 0.000000 3.336504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.279814 0.000000 3 H 4.279822 4.279814 0.000000 4 B 2.148564 3.899057 2.148564 0.000000 5 B 2.148861 2.148361 3.899638 2.474178 0.000000 6 B 3.899638 2.148361 2.148861 2.474178 2.474302 7 N 3.415911 1.043864 3.415911 2.855193 1.427669 8 N 3.416013 3.415648 1.043972 1.427794 2.855666 9 N 1.043972 3.415648 3.416013 1.427794 1.427802 10 Cl 2.999811 2.997804 5.807300 4.235425 1.907662 11 Cl 5.807300 2.997804 2.999811 4.235425 4.234854 12 Cl 2.998463 5.806797 2.998463 1.907740 4.235130 6 7 8 9 10 6 B 0.000000 7 N 1.427669 0.000000 8 N 1.427802 2.471553 0.000000 9 N 2.855666 2.471553 2.471894 0.000000 10 Cl 4.234854 2.898801 4.763328 2.899723 0.000000 11 Cl 1.907662 2.898801 2.899723 4.763328 5.777312 12 Cl 4.235130 4.762933 2.899244 2.899244 5.778991 11 12 11 Cl 0.000000 12 Cl 5.778991 0.000000 Stoichiometry B3Cl3H3N3 Framework group C2V[C2(HNBCl),SGV(B2Cl2H2N2)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.139911 1.236132 2 1 0 0.000000 0.000000 -2.470293 3 1 0 0.000000 -2.139911 1.236132 4 5 0 0.000000 0.000000 1.428764 5 5 0 0.000000 1.237151 -0.713901 6 5 0 0.000000 -1.237151 -0.713901 7 7 0 0.000000 0.000000 -1.426429 8 7 0 0.000000 -1.235947 0.713900 9 7 0 0.000000 1.235947 0.713900 10 17 0 0.000000 2.888656 -1.668734 11 17 0 0.000000 -2.888656 -1.668734 12 17 0 0.000000 0.000000 3.336504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7550913 0.7546040 0.3774238 Standard basis: LANL2MB (5D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 135 primitive gaussians, 45 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 319.8972338792 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 45 RedAO= T NBF= 21 3 6 15 NBsUse= 45 1.00D-06 NBFU= 21 3 6 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1524163. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -282.795876235 A.U. after 12 cycles Convg = 0.3080D-08 -V/T = 2.1298 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 45 NOA= 30 NOB= 30 NVA= 15 NVB= 15 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 ints in memory in canonical form, NReq=1339649. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 1.67D-15 3.70D-09 XBig12= 5.59D+01 3.61D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.67D-15 3.70D-09 XBig12= 1.49D+00 3.91D-01. 27 vectors produced by pass 2 Test12= 1.67D-15 3.70D-09 XBig12= 1.47D-02 2.45D-02. 27 vectors produced by pass 3 Test12= 1.67D-15 3.70D-09 XBig12= 4.00D-05 1.30D-03. 27 vectors produced by pass 4 Test12= 1.67D-15 3.70D-09 XBig12= 2.84D-08 3.14D-05. 7 vectors produced by pass 5 Test12= 1.67D-15 3.70D-09 XBig12= 1.01D-11 5.92D-07. 1 vectors produced by pass 6 Test12= 1.67D-15 3.70D-09 XBig12= 5.05D-15 1.28D-08. Inverted reduced A of dimension 143 with in-core refinement. Isotropic polarizability for W= 0.000000 49.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.24141 -14.24123 -14.24121 -6.72149 -6.72149 Alpha occ. eigenvalues -- -6.72091 -0.94457 -0.88835 -0.88833 -0.80224 Alpha occ. eigenvalues -- -0.80222 -0.79732 -0.59413 -0.55710 -0.55704 Alpha occ. eigenvalues -- -0.49540 -0.47693 -0.47692 -0.41334 -0.40595 Alpha occ. eigenvalues -- -0.36842 -0.36841 -0.33815 -0.33815 -0.31000 Alpha occ. eigenvalues -- -0.31000 -0.30322 -0.30255 -0.28460 -0.28459 Alpha virt. eigenvalues -- 0.02696 0.02699 0.08732 0.13974 0.13978 Alpha virt. eigenvalues -- 0.14777 0.22532 0.29329 0.29342 0.42520 Alpha virt. eigenvalues -- 0.42529 0.47043 0.47058 0.57151 0.60906 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -14.24141 -14.24123 -14.24121 -6.72149 -6.72149 1 1 H 1S -0.00440 0.00516 0.00268 -0.00068 -0.00039 2 2 H 1S -0.00379 0.00000 -0.00623 0.00000 0.00079 3 3 H 1S -0.00440 -0.00516 0.00268 0.00068 -0.00039 4 4 B 1S 0.00077 0.00000 -0.00053 0.00000 0.80646 5 2S -0.00906 0.00000 0.00570 0.00000 0.03866 6 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PY 0.00000 0.00832 0.00000 -0.00020 0.00000 8 2PZ 0.00403 0.00000 -0.00274 0.00000 -0.00250 9 5 B 1S 0.00071 -0.00050 0.00034 0.69873 -0.40377 10 2S -0.00842 0.00546 -0.00374 0.03349 -0.01935 11 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PY 0.00297 -0.00018 0.00512 -0.00193 0.00100 13 2PZ -0.00229 0.00491 0.00534 0.00099 -0.00078 14 6 B 1S 0.00071 0.00050 0.00034 -0.69873 -0.40377 15 2S -0.00842 -0.00546 -0.00374 -0.03349 -0.01935 16 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PY -0.00297 -0.00018 -0.00512 -0.00193 -0.00100 18 2PZ -0.00229 -0.00491 0.00534 -0.00099 -0.00078 19 7 N 1S 0.51592 0.00000 0.84738 0.00000 -0.00033 20 2S 0.02100 0.00000 0.03330 0.00000 0.00679 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00009 0.00000 -0.00475 0.00000 23 2PZ 0.00146 0.00000 0.00043 0.00000 0.00152 24 8 N 1S 0.59910 0.70155 -0.36489 -0.00028 0.00016 25 2S 0.02426 0.02753 -0.01426 0.00587 -0.00338 26 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PY 0.00129 0.00027 -0.00002 -0.00005 -0.00271 28 2PZ -0.00075 -0.00010 0.00010 -0.00271 -0.00318 29 9 N 1S 0.59910 -0.70155 -0.36489 0.00028 0.00016 30 2S 0.02426 -0.02753 -0.01426 -0.00587 -0.00338 31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PY -0.00129 0.00027 0.00002 -0.00005 0.00271 33 2PZ -0.00075 0.00010 0.00010 0.00271 -0.00318 34 10 Cl 1S 0.00036 -0.00019 0.00014 -0.00422 0.00244 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY -0.00029 -0.00001 -0.00042 0.00370 -0.00211 37 2PZ 0.00022 -0.00040 -0.00046 -0.00211 0.00127 38 11 Cl 1S 0.00036 0.00019 0.00014 0.00422 0.00244 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00029 -0.00001 0.00042 0.00370 0.00211 41 2PZ 0.00022 0.00040 -0.00046 0.00211 0.00127 42 12 Cl 1S 0.00038 0.00000 -0.00019 0.00000 -0.00487 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 -0.00070 0.00000 0.00006 0.00000 45 2PZ -0.00038 0.00000 0.00020 0.00000 0.00492 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -6.72091 -0.94457 -0.88835 -0.88833 -0.80224 1 1 H 1S -0.00119 0.06617 -0.06406 -0.11090 -0.02816 2 2 H 1S -0.00119 0.06624 0.12803 0.00000 0.00000 3 3 H 1S -0.00119 0.06617 -0.06406 0.11090 0.02816 4 4 B 1S 0.57157 -0.08062 0.06790 0.00000 0.00000 5 2S 0.02472 0.12249 -0.11181 0.00000 0.00000 6 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PY 0.00000 0.00000 0.00000 -0.11839 -0.03834 8 2PZ 0.00130 -0.04508 0.02324 0.00000 0.00000 9 5 B 1S 0.57082 -0.08066 -0.03391 0.05876 -0.03736 10 2S 0.02468 0.12254 0.05583 -0.09677 0.07274 11 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PY 0.00113 -0.03908 -0.06129 -0.01216 0.05649 13 2PZ -0.00065 0.02251 -0.08298 -0.06131 -0.05482 14 6 B 1S 0.57082 -0.08066 -0.03391 -0.05876 0.03736 15 2S 0.02468 0.12254 0.05583 0.09677 -0.07274 16 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PY -0.00113 0.03908 0.06129 -0.01216 0.05649 18 2PZ -0.00065 0.02251 -0.08298 0.06131 0.05482 19 7 N 1S 0.00033 -0.12480 -0.18652 0.00000 0.00000 20 2S -0.00792 0.41670 0.62969 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 -0.03079 0.04603 23 2PZ -0.00175 0.03295 -0.01889 0.00000 0.00000 24 8 N 1S 0.00033 -0.12467 0.09335 -0.16159 -0.03427 25 2S -0.00793 0.41631 -0.31515 0.54555 0.11799 26 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PY -0.00152 0.02856 -0.00519 -0.02179 0.00413 28 2PZ 0.00087 -0.01648 -0.02780 -0.00515 0.02415 29 9 N 1S 0.00033 -0.12467 0.09335 0.16159 0.03427 30 2S -0.00793 0.41631 -0.31515 -0.54555 -0.11799 31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PY 0.00152 -0.02856 0.00519 -0.02179 0.00413 33 2PZ 0.00087 -0.01648 -0.02780 0.00515 -0.02415 34 10 Cl 1S -0.00375 0.06746 0.05542 -0.09577 0.63401 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00322 -0.02074 -0.01588 0.02148 -0.08384 37 2PZ -0.00186 0.01198 0.00320 -0.01586 0.04660 38 11 Cl 1S -0.00375 0.06746 0.05542 0.09577 -0.63401 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00322 0.02074 0.01588 0.02148 -0.08384 41 2PZ -0.00186 0.01198 0.00320 0.01586 -0.04660 42 12 Cl 1S -0.00376 0.06743 -0.11071 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 -0.00598 -0.00322 45 2PZ 0.00373 -0.02394 0.03067 0.00000 0.00000 11 12 13 14 15 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -0.80222 -0.79732 -0.59413 -0.55710 -0.55704 1 1 H 1S -0.01627 -0.01105 -0.23147 -0.13555 -0.07834 2 2 H 1S 0.03256 -0.01107 -0.23155 0.00000 0.15637 3 3 H 1S -0.01627 -0.01105 -0.23147 0.13555 -0.07834 4 4 B 1S -0.04309 -0.01251 -0.04841 0.00000 -0.16513 5 2S 0.08391 0.03025 0.10980 0.00000 0.38918 6 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PY 0.00000 0.00000 0.00000 -0.10217 0.00000 8 2PZ 0.08813 0.07629 -0.11176 0.00000 -0.07439 9 5 B 1S 0.02156 -0.01247 -0.04850 -0.14298 0.08253 10 2S -0.04198 0.03017 0.11000 0.33691 -0.19451 11 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PY -0.05481 0.06605 -0.09679 -0.08140 -0.01216 13 2PZ -0.00672 -0.03816 0.05596 -0.01211 -0.09527 14 6 B 1S 0.02156 -0.01247 -0.04850 0.14298 0.08253 15 2S -0.04198 0.03017 0.11000 -0.33691 -0.19451 16 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PY 0.05481 -0.06605 0.09679 -0.08140 0.01216 18 2PZ -0.00672 -0.03816 0.05596 0.01211 -0.09527 19 7 N 1S -0.03964 0.02471 0.02359 0.00000 -0.00447 20 2S 0.13647 -0.08570 -0.10089 0.00000 0.00829 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.41252 0.00000 23 2PZ -0.00981 -0.01654 0.33957 0.00000 -0.23078 24 8 N 1S 0.01982 0.02467 0.02360 -0.00388 0.00226 25 2S -0.06824 -0.08555 -0.10094 0.00724 -0.00426 26 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PY 0.02415 -0.01429 0.29384 -0.07016 0.27874 28 2PZ 0.03202 0.00829 -0.16988 0.27851 0.25149 29 9 N 1S 0.01982 0.02467 0.02360 0.00388 0.00226 30 2S -0.06824 -0.08555 -0.10094 -0.00724 -0.00426 31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PY -0.02415 0.01429 -0.29384 -0.07016 -0.27874 33 2PZ 0.03202 0.00829 -0.16988 -0.27851 0.25149 34 10 Cl 1S -0.36620 0.52854 0.05715 -0.19358 0.11169 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.04656 -0.06506 0.00942 -0.10441 0.03586 37 2PZ -0.03013 0.03761 -0.00539 0.03594 -0.06300 38 11 Cl 1S -0.36620 0.52854 0.05715 0.19358 0.11169 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.04656 0.06506 -0.00942 -0.10441 -0.03586 41 2PZ -0.03013 0.03761 -0.00539 -0.03594 -0.06300 42 12 Cl 1S 0.73196 0.52886 0.05731 0.00000 -0.22349 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 -0.04223 0.00000 45 2PZ -0.11070 -0.07520 0.01091 0.00000 -0.12521 16 17 18 19 20 (B2)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -0.49540 -0.47693 -0.47692 -0.41334 -0.40595 1 1 H 1S 0.00042 0.29494 0.17030 0.00000 0.05740 2 2 H 1S 0.00000 0.00000 -0.34058 0.00000 0.05754 3 3 H 1S -0.00042 -0.29494 0.17030 0.00000 0.05740 4 4 B 1S 0.00000 0.00000 -0.02458 0.00000 0.06362 5 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0.00000 0.00000 0.08612 0.00000 -0.00094 31 2PX 0.08540 0.00000 0.00000 0.00000 0.00000 32 2PY 0.00000 0.01099 0.00000 0.00000 -0.00071 33 2PZ 0.00000 -0.00001 0.12885 0.00000 -0.00024 34 10 Cl 1S 0.00000 0.00456 0.00152 0.00000 0.00002 35 2PX 0.02434 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.07128 0.04847 0.00000 0.00049 37 2PZ 0.00000 0.04851 -0.00244 0.00000 0.00000 38 11 Cl 1S 0.00000 0.00007 0.00001 -0.00016 -0.01282 39 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00062 0.00014 -0.00463 0.07372 41 2PZ 0.00000 0.00002 0.00000 -0.00155 0.02466 42 12 Cl 1S 0.00000 0.00000 0.00007 0.00000 0.00002 43 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00011 0.00000 0.00007 45 2PZ 0.00000 -0.00005 0.00073 0.00000 0.00042 16 17 18 19 20 16 2PX 0.37288 17 2PY 0.00000 0.29525 18 2PZ 0.00000 0.00000 0.32763 19 7 N 1S 0.00000 -0.00310 -0.00105 2.07871 20 2S 0.00000 0.06474 0.02140 -0.06995 1.28834 21 2PX 0.08543 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.05312 0.05049 0.00000 0.00000 23 2PZ 0.00000 0.04123 -0.00499 0.00000 0.00000 24 8 N 1S 0.00000 0.00000 -0.00415 0.00000 0.00001 25 2S 0.00000 0.00000 0.08612 0.00001 -0.00126 26 2PX 0.08540 0.00000 0.00000 0.00000 0.00000 27 2PY 0.00000 0.01099 0.00000 0.00001 -0.00128 28 2PZ 0.00000 -0.00001 0.12885 0.00001 -0.00249 29 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00001 30 2S 0.00000 -0.00131 -0.00044 0.00001 -0.00126 31 2PX -0.00197 0.00000 0.00000 0.00000 0.00000 32 2PY 0.00000 -0.00062 -0.00078 0.00001 -0.00128 33 2PZ 0.00000 -0.00078 0.00012 0.00001 -0.00249 34 10 Cl 1S 0.00000 0.00007 0.00001 0.00000 -0.00024 35 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00062 0.00014 0.00006 -0.00702 37 2PZ 0.00000 0.00002 0.00000 0.00000 0.00029 38 11 Cl 1S 0.00000 0.00456 0.00152 0.00000 -0.00024 39 2PX 0.02434 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.07128 0.04847 0.00006 -0.00702 41 2PZ 0.00000 0.04851 -0.00244 0.00000 0.00029 42 12 Cl 1S 0.00000 0.00000 0.00007 0.00000 0.00000 43 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 45 2PZ 0.00000 -0.00005 0.00073 0.00000 0.00000 21 22 23 24 25 21 2PX 1.32927 22 2PY 0.00000 0.90918 23 2PZ 0.00000 0.00000 0.83023 24 8 N 1S 0.00000 0.00000 0.00002 2.07871 25 2S 0.00000 -0.00061 -0.00316 -0.06995 1.28833 26 2PX -0.00171 0.00000 0.00000 0.00000 0.00000 27 2PY 0.00000 -0.00031 -0.00096 0.00000 0.00000 28 2PZ 0.00000 -0.00091 -0.00323 0.00000 0.00000 29 9 N 1S 0.00000 0.00000 0.00002 0.00000 0.00001 30 2S 0.00000 -0.00061 -0.00316 0.00001 -0.00125 31 2PX -0.00171 0.00000 0.00000 0.00000 0.00000 32 2PY 0.00000 -0.00031 -0.00096 0.00002 -0.00376 33 2PZ 0.00000 -0.00091 -0.00323 0.00000 0.00000 34 10 Cl 1S 0.00000 -0.00140 -0.00006 0.00000 0.00000 35 2PX -0.00163 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 -0.01146 -0.00007 0.00000 0.00000 37 2PZ 0.00000 0.00008 0.00016 0.00000 0.00000 38 11 Cl 1S 0.00000 -0.00140 -0.00006 0.00000 -0.00023 39 2PX -0.00163 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.01146 -0.00007 0.00001 -0.00026 41 2PZ 0.00000 0.00008 0.00016 0.00005 -0.00644 42 12 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00002 -0.00280 45 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00392 26 27 28 29 30 26 2PX 1.32936 27 2PY 0.00000 0.84990 28 2PZ 0.00000 0.00000 0.88934 29 9 N 1S 0.00000 0.00002 0.00000 2.07871 30 2S 0.00000 -0.00376 0.00000 -0.06995 1.28833 31 2PX -0.00170 0.00000 0.00000 0.00000 0.00000 32 2PY 0.00000 -0.00562 0.00000 0.00000 0.00000 33 2PZ 0.00000 0.00000 0.00021 0.00000 0.00000 34 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00023 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00001 -0.00026 37 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00644 38 11 Cl 1S 0.00000 -0.00072 -0.00072 0.00000 0.00000 39 2PX -0.00162 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.00080 -0.00201 0.00000 0.00000 41 2PZ 0.00000 -0.00288 -0.00559 0.00000 0.00000 42 12 Cl 1S 0.00000 -0.00005 -0.00140 0.00000 -0.00024 43 2PX -0.00163 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 -0.00020 -0.00239 0.00002 -0.00280 45 2PZ 0.00000 -0.00167 -0.00702 0.00004 -0.00392 31 32 33 34 35 31 2PX 1.32936 32 2PY 0.00000 0.84990 33 2PZ 0.00000 0.00000 0.88934 34 10 Cl 1S 0.00000 -0.00072 -0.00072 1.97084 35 2PX -0.00162 0.00000 0.00000 0.00000 1.91763 36 2PY 0.00000 -0.00080 -0.00201 0.00000 0.00000 37 2PZ 0.00000 -0.00288 -0.00559 0.00000 0.00000 38 11 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12 Cl 1S 0.00000 -0.00005 -0.00140 0.00000 0.00000 43 2PX -0.00163 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 -0.00020 -0.00239 0.00000 0.00000 45 2PZ 0.00000 -0.00167 -0.00702 0.00000 0.00000 36 37 38 39 40 36 2PY 1.44088 37 2PZ 0.00000 1.80042 38 11 Cl 1S 0.00000 0.00000 1.97084 39 2PX 0.00000 0.00000 0.00000 1.91763 40 2PY -0.00001 0.00000 0.00000 0.00000 1.44088 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 1.80042 42 12 Cl 1S 0.00000 1.97085 43 2PX 0.00000 0.00000 1.91764 44 2PY 0.00000 0.00000 0.00000 1.98123 45 2PZ 0.00000 0.00000 0.00000 0.00000 1.26013 Gross orbital populations: 1 1 1 H 1S 0.74224 2 2 H 1S 0.74221 3 3 H 1S 0.74224 4 4 B 1S 1.98676 5 2S 0.75243 6 2PX 0.56984 7 2PY 0.63106 8 2PZ 0.53566 9 5 B 1S 1.98676 10 2S 0.75237 11 2PX 0.56983 12 2PY 0.55956 13 2PZ 0.60720 14 6 B 1S 1.98676 15 2S 0.75237 16 2PX 0.56983 17 2PY 0.55956 18 2PZ 0.60720 19 7 N 1S 1.99358 20 2S 1.51411 21 2PX 1.49148 22 2PY 1.24523 23 2PZ 1.17759 24 8 N 1S 1.99358 25 2S 1.51414 26 2PX 1.49154 27 2PY 1.19443 28 2PZ 1.22823 29 9 N 1S 1.99358 30 2S 1.51414 31 2PX 1.49154 32 2PY 1.19443 33 2PZ 1.22823 34 10 Cl 1S 1.96024 35 2PX 1.93864 36 2PY 1.60619 37 2PZ 1.85501 38 11 Cl 1S 1.96024 39 2PX 1.93864 40 2PY 1.60619 41 2PZ 1.85501 42 12 Cl 1S 1.96025 43 2PX 1.93865 44 2PY 1.98010 45 2PZ 1.48113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.459311 -0.000039 -0.000039 -0.027385 -0.027369 0.000105 2 H -0.000039 0.459299 -0.000039 0.000106 -0.027390 -0.027390 3 H -0.000039 -0.000039 0.459311 -0.027385 0.000105 -0.027369 4 B -0.027385 0.000106 -0.027385 3.459108 -0.032081 -0.032081 5 B -0.027369 -0.027390 0.000105 -0.032081 3.459010 -0.032080 6 B 0.000105 -0.027390 -0.027369 -0.032081 -0.032080 3.459010 7 N 0.000797 0.341387 0.000797 -0.007646 0.432537 0.432537 8 N 0.000797 0.000798 0.341365 0.432505 -0.007635 0.432494 9 N 0.341365 0.000798 0.000797 0.432505 0.432494 -0.007635 10 Cl -0.002646 -0.002659 0.000001 0.001331 0.275466 0.001334 11 Cl 0.000001 -0.002659 -0.002646 0.001331 0.001334 0.275466 12 Cl -0.002654 0.000001 -0.002654 0.275436 0.001333 0.001333 7 8 9 10 11 12 1 H 0.000797 0.000797 0.341365 -0.002646 0.000001 -0.002654 2 H 0.341387 0.000798 0.000798 -0.002659 -0.002659 0.000001 3 H 0.000797 0.341365 0.000797 0.000001 -0.002646 -0.002654 4 B -0.007646 0.432505 0.432505 0.001331 0.001331 0.275436 5 B 0.432537 -0.007635 0.432494 0.275466 0.001334 0.001333 6 B 0.432537 0.432494 -0.007635 0.001334 0.275466 0.001333 7 N 6.295835 -0.015843 -0.015843 -0.021281 -0.021281 0.000001 8 N -0.015843 6.295733 -0.015824 0.000001 -0.021218 -0.021253 9 N -0.015843 -0.015824 6.295733 -0.021218 0.000001 -0.021253 10 Cl -0.021281 0.000001 -0.021218 7.129766 -0.000009 -0.000009 11 Cl -0.021281 -0.021218 0.000001 -0.000009 7.129766 -0.000009 12 Cl 0.000001 -0.021253 -0.021253 -0.000009 -0.000009 7.129858 Mulliken atomic charges: 1 1 H 0.257757 2 H 0.257788 3 H 0.257757 4 B 0.524256 5 B 0.524276 6 B 0.524276 7 N -0.421995 8 N -0.421918 9 N -0.421918 10 Cl -0.360075 11 Cl -0.360075 12 Cl -0.360128 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.524256 5 B 0.524276 6 B 0.524276 7 N -0.164207 8 N -0.164162 9 N -0.164162 10 Cl -0.360075 11 Cl -0.360075 12 Cl -0.360128 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.255566 2 H 0.255511 3 H 0.255566 4 B 1.263662 5 B 1.263724 6 B 1.263724 7 N -0.974391 8 N -0.974329 9 N -0.974329 10 Cl -0.544881 11 Cl -0.544881 12 Cl -0.544941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B 1.263662 5 B 1.263724 6 B 1.263724 7 N -0.718880 8 N -0.718763 9 N -0.718763 10 Cl -0.544881 11 Cl -0.544881 12 Cl -0.544941 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1334.6320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0032 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9724 YY= -82.5323 ZZ= -82.5551 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3809 YY= -5.1790 ZZ= -5.2018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -53.6565 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0011 XZZ= 0.0000 YZZ= 0.0000 YYZ= 53.6702 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.0060 YYYY= -1661.3070 ZZZZ= -1662.5082 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.1187 XXZZ= -262.2709 YYZZ= -553.9618 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.198972338792D+02 E-N=-1.280418304410D+03 KE= 2.503159002648D+02 Symmetry A1 KE= 1.522838636144D+02 Symmetry A2 KE= 5.032583540294D+00 Symmetry B1 KE= 9.333703373294D+00 Symmetry B2 KE= 8.366574973685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.241409 21.630215 2 (B2)--O -14.241233 21.637533 3 (A1)--O -14.241213 21.637483 4 (B2)--O -6.721487 10.568575 5 (A1)--O -6.721486 10.568571 6 (A1)--O -6.720912 10.589205 7 (A1)--O -0.944574 1.683338 8 (A1)--O -0.888349 1.798033 9 (B2)--O -0.888326 1.798171 10 (B2)--O -0.802240 0.613730 11 (A1)--O -0.802216 0.613901 12 (A1)--O -0.797324 0.589374 13 (A1)--O -0.594132 1.183526 14 (B2)--O -0.557105 1.478361 15 (A1)--O -0.557041 1.478382 16 (B2)--O -0.495396 1.351323 17 (B2)--O -0.476933 1.379117 18 (A1)--O -0.476915 1.379257 19 (B1)--O -0.413342 1.146434 20 (A1)--O -0.405953 0.965413 21 (B2)--O -0.368421 1.073661 22 (A1)--O -0.368407 1.073708 23 (B1)--O -0.338153 1.046281 24 (A2)--O -0.338147 1.046162 25 (A1)--O -0.310004 0.951524 26 (B2)--O -0.310000 0.951600 27 (B1)--O -0.303218 1.004127 28 (B2)--O -0.302554 0.980803 29 (A2)--O -0.284598 1.470129 30 (B1)--O -0.284587 1.470010 31 (A2)--V 0.026965 1.616965 32 (B1)--V 0.026989 1.617029 33 (A1)--V 0.087324 1.913251 34 (B2)--V 0.139739 1.965352 35 (A1)--V 0.139784 1.965391 36 (B1)--V 0.147769 2.057514 37 (A1)--V 0.225320 2.699562 38 (B2)--V 0.293290 2.654039 39 (A1)--V 0.293421 2.654404 40 (A1)--V 0.425203 2.845111 41 (B2)--V 0.425294 2.845203 42 (A1)--V 0.470427 3.074884 43 (B2)--V 0.470577 3.075427 44 (A1)--V 0.571507 3.314581 45 (B2)--V 0.609063 3.192683 Total kinetic energy from orbitals= 2.503159002648D+02 Exact polarizability: 8.128 0.000 70.251 0.000 0.000 70.285 Approx polarizability: 9.062 0.000 94.428 0.000 0.000 94.475 ******************************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: b borazine freq 2 Storage needed: 6564 in NPA, 8384 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.73822 -0.04578 2 H 2 S Val( 1S) 0.73821 -0.04571 3 H 3 S Val( 1S) 0.73822 -0.04578 4 B 4 S Cor( 1S) 1.99974 -6.68916 5 B 4 S Val( 2S) 0.73926 -0.09324 6 B 4 px Val( 2p) 0.53749 -0.05220 7 B 4 py Val( 2p) 0.59965 0.14651 8 B 4 pz Val( 2p) 0.50693 0.08025 9 B 5 S Cor( 1S) 1.99974 -6.68915 10 B 5 S Val( 2S) 0.73921 -0.09318 11 B 5 px Val( 2p) 0.53748 -0.05218 12 B 5 py Val( 2p) 0.53018 0.09685 13 B 5 pz Val( 2p) 0.57647 0.12995 14 B 6 S Cor( 1S) 1.99974 -6.68915 15 B 6 S Val( 2S) 0.73921 -0.09318 16 B 6 px Val( 2p) 0.53748 -0.05218 17 B 6 py Val( 2p) 0.53018 0.09685 18 B 6 pz Val( 2p) 0.57647 0.12995 19 N 7 S Cor( 1S) 1.99997 -14.15975 20 N 7 S Val( 2S) 1.40714 -0.59091 21 N 7 px Val( 2p) 1.51926 -0.22880 22 N 7 py Val( 2p) 1.32494 -0.17586 23 N 7 pz Val( 2p) 1.23411 -0.16728 24 N 8 S Cor( 1S) 1.99997 -14.15982 25 N 8 S Val( 2S) 1.40720 -0.59096 26 N 8 px Val( 2p) 1.51931 -0.22881 27 N 8 py Val( 2p) 1.25676 -0.16943 28 N 8 pz Val( 2p) 1.30212 -0.17370 29 N 9 S Cor( 1S) 1.99997 -14.15982 30 N 9 S Val( 2S) 1.40720 -0.59096 31 N 9 px Val( 2p) 1.51931 -0.22881 32 N 9 py Val( 2p) 1.25676 -0.16943 33 N 9 pz Val( 2p) 1.30212 -0.17370 34 Cl 10 S Val( 3S) 1.93825 -0.73999 35 Cl 10 px Val( 3p) 1.94321 -0.30578 36 Cl 10 py Val( 3p) 1.64280 -0.29091 37 Cl 10 pz Val( 3p) 1.86904 -0.30145 38 Cl 11 S Val( 3S) 1.93825 -0.73999 39 Cl 11 px Val( 3p) 1.94321 -0.30578 40 Cl 11 py Val( 3p) 1.64280 -0.29091 41 Cl 11 pz Val( 3p) 1.86904 -0.30145 42 Cl 12 S Val( 3S) 1.93826 -0.74000 43 Cl 12 px Val( 3p) 1.94323 -0.30577 44 Cl 12 py Val( 3p) 1.98278 -0.30675 45 Cl 12 pz Val( 3p) 1.52910 -0.28562 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.26178 0.00000 0.73822 0.00000 0.73822 H 2 0.26179 0.00000 0.73821 0.00000 0.73821 H 3 0.26178 0.00000 0.73822 0.00000 0.73822 B 4 0.61693 1.99974 2.38333 0.00000 4.38307 B 5 0.61692 1.99974 2.38334 0.00000 4.38308 B 6 0.61692 1.99974 2.38334 0.00000 4.38308 N 7 -0.48542 1.99997 5.48545 0.00000 7.48542 N 8 -0.48536 1.99997 5.48539 0.00000 7.48536 N 9 -0.48536 1.99997 5.48539 0.00000 7.48536 Cl 10 -0.39330 10.00000 7.39330 0.00000 17.39330 Cl 11 -0.39330 10.00000 7.39330 0.00000 17.39330 Cl 12 -0.39337 10.00000 7.39337 0.00000 17.39337 ======================================================================= * Total * 0.00000 41.99912 48.00088 0.00000 90.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 11.99912 ( 99.9927% of 12) Valence 48.00088 (100.0018% of 48) Natural Minimal Basis 90.00000 (100.0000% of 90) Natural Rydberg Basis 0.00000 ( 0.0000% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.74) H 2 1S( 0.74) H 3 1S( 0.74) B 4 [core]2S( 0.74)2p( 1.64) B 5 [core]2S( 0.74)2p( 1.64) B 6 [core]2S( 0.74)2p( 1.64) N 7 [core]2S( 1.41)2p( 4.08) N 8 [core]2S( 1.41)2p( 4.08) N 9 [core]2S( 1.41)2p( 4.08) Cl 10 [core]3S( 1.94)3p( 5.46) Cl 11 [core]3S( 1.94)3p( 5.46) Cl 12 [core]3S( 1.94)3p( 5.46) 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 88.11153 1.88847 6 12 0 12 3 3 0.18 2(2) 1.90 88.11153 1.88847 6 12 0 12 3 3 0.18 3(1) 1.80 88.11153 1.88847 6 12 0 12 3 3 0.18 4(2) 1.80 88.11153 1.88847 6 12 0 12 3 3 0.18 5(1) 1.70 88.89082 1.10918 6 15 0 9 0 3 0.18 6(2) 1.70 88.89082 1.10918 6 15 0 9 0 3 0.18 7(1) 1.60 88.89082 1.10918 6 15 0 9 0 3 0.18 8(2) 1.60 88.89082 1.10918 6 15 0 9 0 3 0.18 9(1) 1.50 88.11153 1.88847 6 12 0 12 0 3 0.18 10(2) 1.50 88.11153 1.88847 6 12 0 12 0 3 0.18 11(1) 1.70 88.89082 1.10918 6 15 0 9 0 3 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 30.00000 Core 11.99914 ( 99.993% of 12) Valence Lewis 46.89168 ( 97.691% of 48) ================== ============================ Total Lewis 88.89082 ( 98.768% of 90) ----------------------------------------------------- Valence non-Lewis 1.10918 ( 1.232% of 90) Rydberg non-Lewis 0.00000 ( 0.000% of 90) ================== ============================ Total non-Lewis 1.10918 ( 1.232% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97971) BD ( 1) H 1 - N 9 ( 37.04%) 0.6086* H 1 s(100.00%) 1.0000 ( 62.96%) 0.7935* N 9 s( 28.57%)p 2.50( 71.43%) 0.0000 0.5345 0.0000 0.7319 0.4227 2. (1.97970) BD ( 1) H 2 - N 7 ( 37.04%) 0.6086* H 2 s(100.00%) -1.0000 ( 62.96%) 0.7935* N 7 s( 28.56%)p 2.50( 71.44%) 0.0000 -0.5344 0.0000 0.0000 0.8452 3. (1.97971) BD ( 1) H 3 - N 8 ( 37.04%) 0.6086* H 3 s(100.00%) 1.0000 ( 62.96%) 0.7935* N 8 s( 28.57%)p 2.50( 71.43%) 0.0000 0.5345 0.0000 -0.7319 0.4227 4. (1.97835) BD ( 1) B 4 - N 8 ( 31.71%) 0.5631* B 4 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 -0.7071 -0.3851 ( 68.29%) 0.8264* N 8 s( 35.71%)p 1.80( 64.29%) 0.0000 0.5976 0.0000 0.6809 0.4233 5. (1.77908) BD ( 2) B 4 - N 8 ( 17.30%) 0.4160* B 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 82.70%) 0.9094* N 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 6. (1.97835) BD ( 1) B 4 - N 9 ( 31.71%) 0.5631* B 4 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 0.7071 -0.3851 ( 68.29%) 0.8264* N 9 s( 35.71%)p 1.80( 64.29%) 0.0000 0.5976 0.0000 -0.6809 0.4233 7. (1.98977) BD ( 1) B 4 -Cl 12 ( 26.73%) 0.5170* B 4 s( 29.66%)p 2.37( 70.34%) 0.0002 -0.5446 0.0000 0.0000 -0.8387 ( 73.27%) 0.8560*Cl 12 s( 11.52%)p 7.68( 88.48%) -0.3393 0.0000 0.0000 0.9407 8. (1.97838) BD ( 1) B 5 - N 7 ( 31.71%) 0.5631* B 5 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5930 0.0000 -0.6872 -0.4196 ( 68.29%) 0.8264* N 7 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 0.7071 0.3779 9. (1.97836) BD ( 1) B 5 - N 9 ( 31.71%) 0.5631* B 5 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 0.0202 0.8049 ( 68.29%) 0.8264* N 9 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 0.0263 -0.8013 10. (1.77905) BD ( 2) B 5 - N 9 ( 17.30%) 0.4159* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 82.70%) 0.9094* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 11. (1.98977) BD ( 1) B 5 -Cl 10 ( 26.73%) 0.5170* B 5 s( 29.66%)p 2.37( 70.34%) 0.0002 -0.5446 0.0000 -0.7262 0.4195 ( 73.27%) 0.8560*Cl 10 s( 11.52%)p 7.68( 88.48%) -0.3394 0.0000 0.8143 -0.4710 12. (1.97838) BD ( 1) B 6 - N 7 ( 31.71%) 0.5631* B 6 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5930 0.0000 0.6872 -0.4196 ( 68.29%) 0.8264* N 7 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 -0.7071 0.3779 13. (1.77905) BD ( 2) B 6 - N 7 ( 17.30%) 0.4160* B 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 82.70%) 0.9094* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 14. (1.97836) BD ( 1) B 6 - N 8 ( 31.71%) 0.5631* B 6 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 -0.0202 0.8049 ( 68.29%) 0.8264* N 8 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 -0.0263 -0.8013 15. (1.98977) BD ( 1) B 6 -Cl 11 ( 26.73%) 0.5170* B 6 s( 29.66%)p 2.37( 70.34%) -0.0002 0.5446 0.0000 -0.7262 -0.4195 ( 73.27%) 0.8560*Cl 11 s( 11.52%)p 7.68( 88.48%) 0.3394 0.0000 0.8143 0.4710 16. (1.99975) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 17. (1.99975) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 -0.0001 18. (1.99975) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 -0.0001 19. (1.99997) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 1) N 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99930) LP ( 1)Cl 10 s( 88.48%)p 0.13( 11.52%) 0.9406 0.0000 0.2940 -0.1695 23. (1.98277) LP ( 2)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.5005 -0.8657 24. (1.94321) LP ( 3)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 25. (1.99930) LP ( 1)Cl 11 s( 88.48%)p 0.13( 11.52%) 0.9406 0.0000 -0.2940 -0.1695 26. (1.98277) LP ( 2)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.5005 -0.8657 27. (1.94321) LP ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 28. (1.99930) LP ( 1)Cl 12 s( 88.48%)p 0.13( 11.52%) 0.9407 0.0000 0.0000 0.3393 29. (1.98278) LP ( 2)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 30. (1.94323) LP ( 3)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 31. (0.00798) BD*( 1) H 1 - N 9 ( 62.96%) 0.7935* H 1 s(100.00%) 1.0000 ( 37.04%) -0.6086* N 9 s( 28.57%)p 2.50( 71.43%) 0.0000 0.5345 0.0000 0.7319 0.4227 32. (0.00798) BD*( 1) H 2 - N 7 ( 62.96%) 0.7935* H 2 s(100.00%) -1.0000 ( 37.04%) -0.6086* N 7 s( 28.56%)p 2.50( 71.44%) 0.0000 -0.5344 0.0000 0.0000 0.8452 33. (0.00798) BD*( 1) H 3 - N 8 ( 62.96%) 0.7935* H 3 s(100.00%) 1.0000 ( 37.04%) -0.6086* N 8 s( 28.57%)p 2.50( 71.43%) 0.0000 0.5345 0.0000 -0.7319 0.4227 34. (0.02309) BD*( 1) B 4 - N 8 ( 68.29%) 0.8264* B 4 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 -0.7071 -0.3851 ( 31.71%) -0.5631* N 8 s( 35.71%)p 1.80( 64.29%) 0.0000 0.5976 0.0000 0.6809 0.4233 35. (0.27772) BD*( 2) B 4 - N 8 ( 82.70%) 0.9094* B 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 17.30%) -0.4160* N 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.02309) BD*( 1) B 4 - N 9 ( 68.29%) 0.8264* B 4 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 0.7071 -0.3851 ( 31.71%) -0.5631* N 9 s( 35.71%)p 1.80( 64.29%) 0.0000 0.5976 0.0000 -0.6809 0.4233 37. (0.03784) BD*( 1) B 4 -Cl 12 ( 73.27%) 0.8560* B 4 s( 29.66%)p 2.37( 70.34%) 0.0002 -0.5446 0.0000 0.0000 -0.8387 ( 26.73%) -0.5170*Cl 12 s( 11.52%)p 7.68( 88.48%) -0.3393 0.0000 0.0000 0.9407 38. (0.02309) BD*( 1) B 5 - N 7 ( 68.29%) 0.8264* B 5 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5930 0.0000 -0.6872 -0.4196 ( 31.71%) -0.5631* N 7 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 0.7071 0.3779 39. (0.02309) BD*( 1) B 5 - N 9 ( 68.29%) 0.8264* B 5 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 0.0202 0.8049 ( 31.71%) -0.5631* N 9 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 0.0263 -0.8013 40. (0.27775) BD*( 2) B 5 - N 9 ( 82.70%) 0.9094* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 17.30%) -0.4159* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.03784) BD*( 1) B 5 -Cl 10 ( 73.27%) 0.8560* B 5 s( 29.66%)p 2.37( 70.34%) 0.0002 -0.5446 0.0000 -0.7262 0.4195 ( 26.73%) -0.5170*Cl 10 s( 11.52%)p 7.68( 88.48%) -0.3394 0.0000 0.8143 -0.4710 42. (0.02309) BD*( 1) B 6 - N 7 ( 68.29%) 0.8264* B 6 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5930 0.0000 0.6872 -0.4196 ( 31.71%) -0.5631* N 7 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 -0.7071 0.3779 43. (0.27770) BD*( 2) B 6 - N 7 ( 82.70%) 0.9094* B 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 ( 17.30%) -0.4160* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 44. (0.02309) BD*( 1) B 6 - N 8 ( 68.29%) 0.8264* B 6 s( 35.17%)p 1.84( 64.83%) 0.0001 0.5931 0.0000 -0.0202 0.8049 ( 31.71%) -0.5631* N 8 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0000 -0.0263 -0.8013 45. (0.03784) BD*( 1) B 6 -Cl 11 ( 73.27%) 0.8560* B 6 s( 29.66%)p 2.37( 70.34%) -0.0002 0.5446 0.0000 -0.7262 -0.4195 ( 26.73%) -0.5170*Cl 11 s( 11.52%)p 7.68( 88.48%) 0.3394 0.0000 0.8143 0.4710 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 ======================================================================================== 4. BD ( 1) B 4 - N 8 120.0 270.0 118.6 270.0 1.5 58.1 90.0 1.8 5. BD ( 2) B 4 - N 8 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 1) B 4 - N 9 120.0 90.0 118.6 90.0 1.5 58.1 270.0 1.8 8. BD ( 1) B 5 - N 7 119.9 270.0 121.4 270.0 1.5 61.9 90.0 1.8 9. BD ( 1) B 5 - N 9 0.0 0.0 1.4 90.0 1.5 178.1 90.0 1.8 10. BD ( 2) B 5 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) B 6 - N 7 119.9 90.0 121.4 90.0 1.5 61.9 270.0 1.8 13. BD ( 2) B 6 - N 7 119.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) B 6 - N 8 0.0 0.0 1.4 270.0 1.5 178.1 270.0 1.8 23. LP ( 2)Cl 10 -- -- 150.0 270.0 -- -- -- -- 24. LP ( 3)Cl 10 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 2)Cl 11 -- -- 150.0 90.0 -- -- -- -- 27. LP ( 3)Cl 11 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 2)Cl 12 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3)Cl 12 -- -- 90.0 0.0 -- -- -- -- 35. BD*( 2) B 4 - N 8 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 40. BD*( 2) B 5 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 43. BD*( 2) B 6 - N 7 119.9 90.0 90.0 0.0 90.0 90.0 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) H 1 - N 9 / 34. BD*( 1) B 4 - N 8 2.37 1.10 0.046 1. BD ( 1) H 1 - N 9 / 36. BD*( 1) B 4 - N 9 0.60 1.10 0.023 1. BD ( 1) H 1 - N 9 / 37. BD*( 1) B 4 -Cl 12 1.95 0.79 0.035 1. BD ( 1) H 1 - N 9 / 38. BD*( 1) B 5 - N 7 2.37 1.10 0.046 1. BD ( 1) H 1 - N 9 / 39. BD*( 1) B 5 - N 9 0.61 1.10 0.023 1. BD ( 1) H 1 - N 9 / 41. BD*( 1) B 5 -Cl 10 1.95 0.79 0.035 2. BD ( 1) H 2 - N 7 / 38. BD*( 1) B 5 - N 7 0.60 1.10 0.023 2. BD ( 1) H 2 - N 7 / 39. BD*( 1) B 5 - N 9 2.37 1.10 0.046 2. BD ( 1) H 2 - N 7 / 41. BD*( 1) B 5 -Cl 10 1.95 0.79 0.035 2. BD ( 1) H 2 - N 7 / 42. BD*( 1) B 6 - N 7 0.60 1.10 0.023 2. BD ( 1) H 2 - N 7 / 44. BD*( 1) B 6 - N 8 2.37 1.10 0.046 2. BD ( 1) H 2 - N 7 / 45. BD*( 1) B 6 -Cl 11 1.95 0.79 0.035 3. BD ( 1) H 3 - N 8 / 34. BD*( 1) B 4 - N 8 0.60 1.10 0.023 3. BD ( 1) H 3 - N 8 / 36. BD*( 1) B 4 - N 9 2.37 1.10 0.046 3. BD ( 1) H 3 - N 8 / 37. BD*( 1) B 4 -Cl 12 1.95 0.79 0.035 3. BD ( 1) H 3 - N 8 / 42. BD*( 1) B 6 - N 7 2.37 1.10 0.046 3. BD ( 1) H 3 - N 8 / 44. BD*( 1) B 6 - N 8 0.61 1.10 0.023 3. BD ( 1) H 3 - N 8 / 45. BD*( 1) B 6 -Cl 11 1.95 0.79 0.035 4. BD ( 1) B 4 - N 8 / 31. BD*( 1) H 1 - N 9 0.89 0.99 0.027 4. BD ( 1) B 4 - N 8 / 33. BD*( 1) H 3 - N 8 0.85 0.99 0.026 4. BD ( 1) B 4 - N 8 / 36. BD*( 1) B 4 - N 9 0.71 1.12 0.025 4. BD ( 1) B 4 - N 8 / 37. BD*( 1) B 4 -Cl 12 1.64 0.82 0.033 4. BD ( 1) B 4 - N 8 / 42. BD*( 1) B 6 - N 7 2.37 1.12 0.046 4. BD ( 1) B 4 - N 8 / 45. BD*( 1) B 6 -Cl 11 3.35 0.82 0.047 5. BD ( 2) B 4 - N 8 / 35. BD*( 2) B 4 - N 8 1.31 0.31 0.018 5. BD ( 2) B 4 - N 8 / 40. BD*( 2) B 5 - N 9 1.21 0.31 0.018 5. BD ( 2) B 4 - N 8 / 43. BD*( 2) B 6 - N 7 48.88 0.31 0.112 6. BD ( 1) B 4 - N 9 / 31. BD*( 1) H 1 - N 9 0.85 0.99 0.026 6. BD ( 1) B 4 - N 9 / 33. BD*( 1) H 3 - N 8 0.89 0.99 0.027 6. BD ( 1) B 4 - N 9 / 34. BD*( 1) B 4 - N 8 0.71 1.12 0.025 6. BD ( 1) B 4 - N 9 / 37. BD*( 1) B 4 -Cl 12 1.64 0.82 0.033 6. BD ( 1) B 4 - N 9 / 38. BD*( 1) B 5 - N 7 2.37 1.12 0.046 6. BD ( 1) B 4 - N 9 / 41. BD*( 1) B 5 -Cl 10 3.35 0.82 0.047 7. BD ( 1) B 4 -Cl 12 / 34. BD*( 1) B 4 - N 8 1.61 0.97 0.035 7. BD ( 1) B 4 -Cl 12 / 36. BD*( 1) B 4 - N 9 1.61 0.97 0.035 7. BD ( 1) B 4 -Cl 12 / 39. BD*( 1) B 5 - N 9 0.69 0.97 0.023 7. BD ( 1) B 4 -Cl 12 / 44. BD*( 1) B 6 - N 8 0.69 0.97 0.023 8. BD ( 1) B 5 - N 7 / 31. BD*( 1) H 1 - N 9 0.89 0.99 0.027 8. BD ( 1) B 5 - N 7 / 32. BD*( 1) H 2 - N 7 0.85 0.99 0.026 8. BD ( 1) B 5 - N 7 / 39. BD*( 1) B 5 - N 9 0.71 1.12 0.025 8. BD ( 1) B 5 - N 7 / 41. BD*( 1) B 5 -Cl 10 1.64 0.82 0.033 8. BD ( 1) B 5 - N 7 / 44. BD*( 1) B 6 - N 8 2.37 1.12 0.046 8. BD ( 1) B 5 - N 7 / 45. BD*( 1) B 6 -Cl 11 3.35 0.82 0.047 9. BD ( 1) B 5 - N 9 / 31. BD*( 1) H 1 - N 9 0.85 0.99 0.026 9. BD ( 1) B 5 - N 9 / 32. BD*( 1) H 2 - N 7 0.89 0.99 0.027 9. BD ( 1) B 5 - N 9 / 34. BD*( 1) B 4 - N 8 2.37 1.12 0.046 9. BD ( 1) B 5 - N 9 / 37. BD*( 1) B 4 -Cl 12 3.35 0.82 0.047 9. BD ( 1) B 5 - N 9 / 38. BD*( 1) B 5 - N 7 0.71 1.12 0.025 9. BD ( 1) B 5 - N 9 / 41. BD*( 1) B 5 -Cl 10 1.64 0.82 0.033 10. BD ( 2) B 5 - N 9 / 35. BD*( 2) B 4 - N 8 48.89 0.31 0.112 10. BD ( 2) B 5 - N 9 / 40. BD*( 2) B 5 - N 9 1.31 0.31 0.018 10. BD ( 2) B 5 - N 9 / 43. BD*( 2) B 6 - N 7 1.21 0.31 0.018 11. BD ( 1) B 5 -Cl 10 / 36. BD*( 1) B 4 - N 9 0.69 0.97 0.023 11. BD ( 1) B 5 -Cl 10 / 38. BD*( 1) B 5 - N 7 1.61 0.97 0.035 11. BD ( 1) B 5 -Cl 10 / 39. BD*( 1) B 5 - N 9 1.61 0.97 0.035 11. BD ( 1) B 5 -Cl 10 / 42. BD*( 1) B 6 - N 7 0.69 0.97 0.023 12. BD ( 1) B 6 - N 7 / 32. BD*( 1) H 2 - N 7 0.85 0.99 0.026 12. BD ( 1) B 6 - N 7 / 33. BD*( 1) H 3 - N 8 0.89 0.99 0.027 12. BD ( 1) B 6 - N 7 / 39. BD*( 1) B 5 - N 9 2.37 1.12 0.046 12. BD ( 1) B 6 - N 7 / 41. BD*( 1) B 5 -Cl 10 3.35 0.82 0.047 12. BD ( 1) B 6 - N 7 / 44. BD*( 1) B 6 - N 8 0.71 1.12 0.025 12. BD ( 1) B 6 - N 7 / 45. BD*( 1) B 6 -Cl 11 1.64 0.82 0.033 13. BD ( 2) B 6 - N 7 / 35. BD*( 2) B 4 - N 8 1.21 0.31 0.018 13. BD ( 2) B 6 - N 7 / 40. BD*( 2) B 5 - N 9 48.90 0.31 0.112 13. BD ( 2) B 6 - N 7 / 43. BD*( 2) B 6 - N 7 1.31 0.31 0.018 14. BD ( 1) B 6 - N 8 / 32. BD*( 1) H 2 - N 7 0.89 0.99 0.027 14. BD ( 1) B 6 - N 8 / 33. BD*( 1) H 3 - N 8 0.85 0.99 0.026 14. BD ( 1) B 6 - N 8 / 36. BD*( 1) B 4 - N 9 2.37 1.12 0.046 14. BD ( 1) B 6 - N 8 / 37. BD*( 1) B 4 -Cl 12 3.35 0.82 0.047 14. BD ( 1) B 6 - N 8 / 42. BD*( 1) B 6 - N 7 0.71 1.12 0.025 14. BD ( 1) B 6 - N 8 / 45. BD*( 1) B 6 -Cl 11 1.64 0.82 0.033 15. BD ( 1) B 6 -Cl 11 / 34. BD*( 1) B 4 - N 8 0.69 0.97 0.023 15. BD ( 1) B 6 -Cl 11 / 38. BD*( 1) B 5 - N 7 0.69 0.97 0.023 15. BD ( 1) B 6 -Cl 11 / 42. BD*( 1) B 6 - N 7 1.61 0.97 0.035 15. BD ( 1) B 6 -Cl 11 / 44. BD*( 1) B 6 - N 8 1.61 0.97 0.035 16. CR ( 1) B 4 / 37. BD*( 1) B 4 -Cl 12 0.77 6.83 0.065 17. CR ( 1) B 5 / 41. BD*( 1) B 5 -Cl 10 0.77 6.83 0.065 18. CR ( 1) B 6 / 45. BD*( 1) B 6 -Cl 11 0.77 6.83 0.065 23. LP ( 2)Cl 10 / 38. BD*( 1) B 5 - N 7 3.74 0.75 0.047 23. LP ( 2)Cl 10 / 39. BD*( 1) B 5 - N 9 3.74 0.75 0.047 24. LP ( 3)Cl 10 / 40. BD*( 2) B 5 - N 9 13.62 0.32 0.063 26. LP ( 2)Cl 11 / 42. BD*( 1) B 6 - N 7 3.74 0.75 0.047 26. LP ( 2)Cl 11 / 44. BD*( 1) B 6 - N 8 3.74 0.75 0.047 27. LP ( 3)Cl 11 / 43. BD*( 2) B 6 - N 7 13.61 0.32 0.063 29. LP ( 2)Cl 12 / 34. BD*( 1) B 4 - N 8 3.74 0.75 0.047 29. LP ( 2)Cl 12 / 36. BD*( 1) B 4 - N 9 3.74 0.75 0.047 30. LP ( 3)Cl 12 / 35. BD*( 2) B 4 - N 8 13.61 0.32 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B3N3Cl3) 1. BD ( 1) H 1 - N 9 1.97971 -0.65137 34(v),38(v),37(v),41(v) 39(g),36(g) 2. BD ( 1) H 2 - N 7 1.97970 -0.65138 39(v),44(v),41(v),45(v) 38(g),42(g) 3. BD ( 1) H 3 - N 8 1.97971 -0.65137 36(v),42(v),37(v),45(v) 44(g),34(g) 4. BD ( 1) B 4 - N 8 1.97835 -0.67849 45(v),42(v),37(g),31(v) 33(g),36(g) 5. BD ( 2) B 4 - N 8 1.77908 -0.29672 43(v),35(g),40(v) 6. BD ( 1) B 4 - N 9 1.97835 -0.67849 41(v),38(v),37(g),33(v) 31(g),34(g) 7. BD ( 1) B 4 -Cl 12 1.98977 -0.52862 34(g),36(g),39(v),44(v) 8. BD ( 1) B 5 - N 7 1.97838 -0.67856 45(v),44(v),41(g),31(v) 32(g),39(g) 9. BD ( 1) B 5 - N 9 1.97836 -0.67850 37(v),34(v),41(g),32(v) 31(g),38(g) 10. BD ( 2) B 5 - N 9 1.77905 -0.29671 35(v),40(g),43(v) 11. BD ( 1) B 5 -Cl 10 1.98977 -0.52866 39(g),38(g),42(v),36(v) 12. BD ( 1) B 6 - N 7 1.97838 -0.67856 41(v),39(v),45(g),33(v) 32(g),44(g) 13. BD ( 2) B 6 - N 7 1.77905 -0.29673 40(v),43(g),35(v) 14. BD ( 1) B 6 - N 8 1.97836 -0.67850 37(v),36(v),45(g),32(v) 33(g),42(g) 15. BD ( 1) B 6 -Cl 11 1.98977 -0.52866 44(g),42(g),38(v),34(v) 16. CR ( 1) B 4 1.99975 -6.68915 37(g) 17. CR ( 1) B 5 1.99975 -6.68914 41(g) 18. CR ( 1) B 6 1.99975 -6.68914 45(g) 19. CR ( 1) N 7 1.99997 -14.15977 20. CR ( 1) N 8 1.99997 -14.15984 21. CR ( 1) N 9 1.99997 -14.15984 22. LP ( 1)Cl 10 1.99930 -0.67985 23. LP ( 2)Cl 10 1.98277 -0.30674 39(v),38(v) 24. LP ( 3)Cl 10 1.94321 -0.30578 40(v) 25. LP ( 1)Cl 11 1.99930 -0.67985 26. LP ( 2)Cl 11 1.98277 -0.30674 44(v),42(v) 27. LP ( 3)Cl 11 1.94321 -0.30578 43(v) 28. LP ( 1)Cl 12 1.99930 -0.67986 29. LP ( 2)Cl 12 1.98278 -0.30675 34(v),36(v) 30. LP ( 3)Cl 12 1.94323 -0.30577 35(v) 31. BD*( 1) H 1 - N 9 0.00798 0.31249 32. BD*( 1) H 2 - N 7 0.00798 0.31263 33. BD*( 1) H 3 - N 8 0.00798 0.31249 34. BD*( 1) B 4 - N 8 0.02309 0.44472 35. BD*( 2) B 4 - N 8 0.27772 0.01572 40(v),43(v) 36. BD*( 1) B 4 - N 9 0.02309 0.44472 37. BD*( 1) B 4 -Cl 12 0.03784 0.14293 38. BD*( 1) B 5 - N 7 0.02309 0.44489 39. BD*( 1) B 5 - N 9 0.02309 0.44472 40. BD*( 2) B 5 - N 9 0.27775 0.01572 35(v),43(v) 41. BD*( 1) B 5 -Cl 10 0.03784 0.14297 42. BD*( 1) B 6 - N 7 0.02309 0.44489 43. BD*( 2) B 6 - N 7 0.27770 0.01574 40(v),35(v) 44. BD*( 1) B 6 - N 8 0.02309 0.44472 45. BD*( 1) B 6 -Cl 11 0.03784 0.14297 ------------------------------- Total Lewis 88.89082 ( 98.7676%) Valence non-Lewis 1.10918 ( 1.2324%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 2073. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6084 -0.0005 -0.0002 0.0002 0.9629 1.1092 Low frequencies --- 98.8926 143.6411 145.0022 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 B1 A1 B2 Frequencies -- 98.8925 143.6411 144.9983 Red. masses -- 14.8887 22.9224 22.9815 Frc consts -- 0.0858 0.2787 0.2847 IR Inten -- 13.2077 6.5759 6.5245 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.00 0.00 -0.01 -0.23 0.00 -0.25 -0.02 2 1 0.23 0.00 0.00 0.00 0.00 -0.26 0.00 -0.23 0.00 3 1 0.23 0.00 0.00 0.00 0.01 -0.23 0.00 -0.25 0.02 4 5 0.29 0.00 0.00 0.00 0.00 -0.20 0.00 -0.20 0.00 5 5 0.29 0.00 0.00 0.00 0.00 -0.20 0.00 -0.20 0.00 6 5 0.29 0.00 0.00 0.00 0.00 -0.20 0.00 -0.20 0.00 7 7 0.37 0.00 0.00 0.00 0.00 -0.25 0.00 -0.20 0.00 8 7 0.37 0.00 0.00 0.00 0.03 -0.21 0.00 -0.24 0.03 9 7 0.37 0.00 0.00 0.00 -0.03 -0.21 0.00 -0.24 -0.03 10 17 -0.24 0.00 0.00 0.00 0.34 0.36 0.00 -0.04 0.35 11 17 -0.24 0.00 0.00 0.00 -0.34 0.36 0.00 -0.04 -0.35 12 17 -0.24 0.00 0.00 0.00 0.00 -0.24 0.00 0.56 0.00 4 5 6 A2 B1 A1 Frequencies -- 156.2818 156.8071 333.8476 Red. masses -- 5.7601 5.7871 32.9548 Frc consts -- 0.0829 0.0838 2.1640 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.57 0.00 0.00 -0.33 0.00 0.00 0.00 -0.02 -0.01 2 1 0.00 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.02 3 1 0.57 0.00 0.00 -0.33 0.00 0.00 0.00 0.02 -0.01 4 5 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 -0.16 5 5 -0.16 0.00 0.00 0.09 0.00 0.00 0.00 -0.14 0.08 6 5 0.16 0.00 0.00 0.09 0.00 0.00 0.00 0.14 0.08 7 7 0.00 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.01 8 7 0.37 0.00 0.00 -0.22 0.00 0.00 0.00 0.01 -0.01 9 7 -0.37 0.00 0.00 -0.22 0.00 0.00 0.00 -0.01 -0.01 10 17 0.10 0.00 0.00 -0.06 0.00 0.00 0.00 -0.48 0.28 11 17 -0.10 0.00 0.00 -0.06 0.00 0.00 0.00 0.48 0.28 12 17 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 -0.55 7 8 9 B2 A1 B2 Frequencies -- 339.4349 369.3830 369.4495 Red. masses -- 5.3833 10.5738 10.5721 Frc consts -- 0.3654 0.8500 0.8502 IR Inten -- 0.0001 13.2571 13.2742 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.23 0.41 0.00 0.02 0.38 0.00 0.40 0.02 2 1 0.00 0.47 0.00 0.00 0.00 0.41 0.00 0.36 0.00 3 1 0.00 -0.23 -0.41 0.00 -0.02 0.38 0.00 0.40 -0.02 4 5 0.00 -0.24 0.00 0.00 0.00 -0.07 0.00 0.30 0.00 5 5 0.00 0.12 0.21 0.00 0.16 0.21 0.00 0.02 0.16 6 5 0.00 0.12 -0.21 0.00 -0.16 0.21 0.00 0.02 -0.16 7 7 0.00 0.23 0.00 0.00 0.00 0.41 0.00 0.11 0.00 8 7 0.00 -0.11 -0.20 0.00 -0.13 0.18 0.00 0.34 -0.13 9 7 0.00 -0.11 0.20 0.00 0.13 0.18 0.00 0.34 0.13 10 17 0.00 -0.04 -0.07 0.00 0.13 -0.08 0.00 -0.23 0.13 11 17 0.00 -0.04 0.07 0.00 -0.13 -0.08 0.00 -0.23 -0.13 12 17 0.00 0.08 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 10 11 12 A2 B1 B1 Frequencies -- 527.4053 527.8972 665.0126 Red. masses -- 6.7328 6.7693 4.7705 Frc consts -- 1.1034 1.1115 1.2430 IR Inten -- 0.0000 0.0005 37.9714 Atom AN X Y Z X Y Z X Y Z 1 1 -0.47 0.00 0.00 -0.27 0.00 0.00 -0.47 0.00 0.00 2 1 0.00 0.00 0.00 0.54 0.00 0.00 -0.46 0.00 0.00 3 1 0.47 0.00 0.00 -0.27 0.00 0.00 -0.47 0.00 0.00 4 5 0.00 0.00 0.00 0.59 0.00 0.00 0.29 0.00 0.00 5 5 0.51 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 6 5 -0.51 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 7 7 0.00 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 8 7 0.14 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 9 7 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 10 17 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 11 17 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 12 17 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 13 14 15 B2 A1 A2 Frequencies -- 734.3802 734.4352 781.8875 Red. masses -- 11.2880 11.3014 1.2297 Frc consts -- 3.5868 3.5916 0.4429 IR Inten -- 63.5606 63.5409 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 -0.20 0.00 -0.20 0.02 0.70 0.00 0.00 2 1 0.00 0.14 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 3 1 0.00 -0.21 0.20 0.00 0.20 0.02 -0.70 0.00 0.00 4 5 0.00 -0.01 0.00 0.00 0.00 0.51 0.00 0.00 0.00 5 5 0.00 0.38 -0.22 0.00 -0.22 0.12 0.03 0.00 0.00 6 5 0.00 0.38 0.22 0.00 0.22 0.12 -0.03 0.00 0.00 7 7 0.00 0.39 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 8 7 0.00 -0.14 0.31 0.00 0.31 0.21 0.09 0.00 0.00 9 7 0.00 -0.14 -0.31 0.00 -0.31 0.21 -0.09 0.00 0.00 10 17 0.00 -0.13 0.06 0.00 0.06 -0.05 0.00 0.00 0.00 11 17 0.00 -0.13 -0.06 0.00 -0.06 -0.05 0.00 0.00 0.00 12 17 0.00 -0.02 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 16 17 18 B1 B1 A1 Frequencies -- 783.6424 809.5891 913.4323 Red. masses -- 1.2275 1.1893 7.3558 Frc consts -- 0.4441 0.4593 3.6160 IR Inten -- 0.9507 381.1944 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 0.00 0.00 0.55 0.00 0.00 0.00 -0.36 -0.21 2 1 0.78 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.41 3 1 -0.43 0.00 0.00 0.55 0.00 0.00 0.00 0.36 -0.21 4 5 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.07 5 5 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.06 -0.04 6 5 0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.06 -0.04 7 7 -0.10 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.40 8 7 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.35 -0.20 9 7 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 -0.35 -0.20 10 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A1 B2 A1 Frequencies -- 1116.0510 1116.9787 1191.7744 Red. masses -- 1.8178 1.8221 10.9664 Frc consts -- 1.3341 1.3394 9.1770 IR Inten -- 62.8513 63.2590 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.38 0.56 0.00 0.13 -0.38 0.00 0.09 0.05 2 1 0.00 0.00 -0.09 0.00 0.78 0.00 0.00 0.00 -0.10 3 1 0.00 0.38 0.56 0.00 0.13 0.38 0.00 -0.09 0.05 4 5 0.00 0.00 -0.17 0.00 0.04 0.00 0.00 0.00 0.56 5 5 0.00 0.09 -0.01 0.00 -0.12 0.09 0.00 0.49 -0.28 6 5 0.00 -0.09 -0.01 0.00 -0.12 -0.09 0.00 -0.49 -0.28 7 7 0.00 0.00 -0.08 0.00 0.10 0.00 0.00 0.00 -0.07 8 7 0.00 0.08 0.05 0.00 -0.04 0.08 0.00 -0.06 0.04 9 7 0.00 -0.08 0.05 0.00 -0.04 -0.08 0.00 0.06 0.04 10 17 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.03 11 17 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.03 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 22 23 24 B2 B2 A1 Frequencies -- 1323.6555 1354.2724 1482.6687 Red. masses -- 4.4822 1.3766 2.3659 Frc consts -- 4.6270 1.4875 3.0643 IR Inten -- 0.0003 0.0174 24.7026 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.24 0.41 0.00 -0.29 0.49 0.00 -0.28 0.59 2 1 0.00 0.48 0.00 0.00 0.57 0.00 0.00 0.00 0.11 3 1 0.00 -0.24 -0.41 0.00 -0.29 -0.49 0.00 0.28 0.59 4 5 0.00 0.29 0.00 0.00 -0.02 0.00 0.00 0.00 0.13 5 5 0.00 -0.14 -0.25 0.00 0.01 0.02 0.00 -0.16 -0.14 6 5 0.00 -0.14 0.25 0.00 0.01 -0.02 0.00 0.16 -0.14 7 7 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 0.00 0.10 8 7 0.00 -0.08 -0.14 0.00 0.05 0.08 0.00 -0.08 -0.03 9 7 0.00 -0.08 0.14 0.00 0.05 -0.08 0.00 0.08 -0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 B2 A1 B2 Frequencies -- 1482.9896 1581.6960 1582.4664 Red. masses -- 2.3697 5.7339 5.6707 Frc consts -- 3.0705 8.4518 8.3667 IR Inten -- 22.9223 907.9842 909.0796 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.27 0.27 0.00 -0.32 0.42 0.00 0.05 -0.32 2 1 0.00 -0.76 0.00 0.00 0.00 -0.14 0.00 0.61 0.00 3 1 0.00 -0.27 -0.27 0.00 0.32 0.42 0.00 0.05 0.32 4 5 0.00 0.23 0.00 0.00 0.00 0.19 0.00 0.35 0.00 5 5 0.00 -0.04 0.16 0.00 0.07 0.31 0.00 0.23 0.07 6 5 0.00 -0.04 -0.16 0.00 -0.07 0.31 0.00 0.23 -0.07 7 7 0.00 0.08 0.00 0.00 0.00 -0.13 0.00 -0.32 0.00 8 7 0.00 -0.06 0.07 0.00 -0.08 -0.27 0.00 -0.17 -0.08 9 7 0.00 -0.06 -0.07 0.00 0.08 -0.27 0.00 -0.17 0.08 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3755.4816 3755.5874 3756.7630 Red. masses -- 1.0791 1.0798 1.0796 Frc consts -- 8.9666 8.9736 8.9774 IR Inten -- 138.0539 54.9006 83.0747 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.61 0.35 0.00 0.61 0.35 0.00 -0.04 -0.02 2 1 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 1.00 3 1 0.00 0.61 -0.35 0.00 -0.61 0.35 0.00 0.04 -0.02 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 8 7 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 0.00 0.00 9 7 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 5 and mass 11.00931 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 17 and mass 34.96885 Molecular mass: 182.96717 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2390.096832391.640054781.73688 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03624 0.03622 0.01811 Rotational constants (GHZ): 0.75509 0.75460 0.37742 Zero-point vibrational energy 191945.6 (Joules/Mol) 45.87610 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.28 206.67 208.62 224.85 225.61 (Kelvin) 480.33 488.37 531.46 531.55 758.82 759.53 956.80 1056.61 1056.69 1124.96 1127.49 1164.82 1314.22 1605.75 1607.08 1714.70 1904.44 1948.49 2133.23 2133.69 2275.70 2276.81 5403.29 5403.45 5405.14 Zero-point correction= 0.073108 (Hartree/Particle) Thermal correction to Energy= 0.081812 Thermal correction to Enthalpy= 0.082756 Thermal correction to Gibbs Free Energy= 0.038242 Sum of electronic and zero-point Energies= -282.722768 Sum of electronic and thermal Energies= -282.714064 Sum of electronic and thermal Enthalpies= -282.713120 Sum of electronic and thermal Free Energies= -282.757634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.338 30.350 93.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.519 Rotational 0.889 2.981 30.303 Vibrational 49.560 24.388 21.865 Vibration 1 0.604 1.950 3.476 Vibration 2 0.616 1.910 2.755 Vibration 3 0.616 1.908 2.737 Vibration 4 0.620 1.896 2.594 Vibration 5 0.620 1.895 2.588 Vibration 6 0.715 1.608 1.241 Vibration 7 0.719 1.597 1.215 Vibration 8 0.742 1.535 1.082 Vibration 9 0.742 1.535 1.082 Vibration 10 0.882 1.189 0.593 Vibration 11 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.256940D-17 -17.590169 -40.502860 Total V=0 0.108946D+17 16.037210 36.927040 Vib (Bot) 0.282261D-31 -31.549348 -72.645060 Vib (Bot) 1 0.207570D+01 0.317165 0.730300 Vib (Bot) 2 0.141417D+01 0.150503 0.346546 Vib (Bot) 3 0.140041D+01 0.146255 0.336765 Vib (Bot) 4 0.129506D+01 0.112290 0.258557 Vib (Bot) 5 0.129052D+01 0.110764 0.255043 Vib (Bot) 6 0.558346D+00 -0.253097 -0.582777 Vib (Bot) 7 0.547237D+00 -0.261824 -0.602873 Vib (Bot) 8 0.493081D+00 -0.307082 -0.707082 Vib (Bot) 9 0.492970D+00 -0.307180 -0.707307 Vib (Bot) 10 0.303970D+00 -0.517170 -1.190828 Vib (Bot) 11 0.303548D+00 -0.517773 -1.192216 Vib (V=0) 0.119682D+03 2.078030 4.784840 Vib (V=0) 1 0.263507D+01 0.420793 0.968911 Vib (V=0) 2 0.199996D+01 0.301022 0.693129 Vib (V=0) 3 0.198699D+01 0.298196 0.686622 Vib (V=0) 4 0.188823D+01 0.276055 0.635639 Vib (V=0) 5 0.188399D+01 0.275079 0.633393 Vib (V=0) 6 0.124950D+01 0.096736 0.222743 Vib (V=0) 7 0.124126D+01 0.093863 0.216128 Vib (V=0) 8 0.120223D+01 0.079988 0.184179 Vib (V=0) 9 0.120215D+01 0.079960 0.184114 Vib (V=0) 10 0.108515D+01 0.035489 0.081716 Vib (V=0) 11 0.108493D+01 0.035401 0.081514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.972781D+08 7.988015 18.393084 Rotational 0.935761D+06 5.971165 13.749115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000001866 0.000018906 2 1 0.000000000 0.000000000 -0.000027338 3 1 0.000000000 0.000001866 0.000018906 4 5 0.000000000 0.000000000 -0.000129799 5 5 0.000000000 -0.000024805 0.000078968 6 5 0.000000000 0.000024805 0.000078968 7 7 0.000000000 0.000000000 -0.000021033 8 7 0.000000000 -0.000028205 0.000012648 9 7 0.000000000 0.000028205 0.000012648 10 17 0.000000000 -0.000006470 -0.000033061 11 17 0.000000000 0.000006470 -0.000033061 12 17 0.000000000 0.000000000 0.000023247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129799 RMS 0.000032138 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 --- 0.00646 0.00653 0.00787 0.02098 0.02139 Eigenvalues --- 0.02774 0.02884 0.05663 0.05671 0.05721 Eigenvalues --- 0.05736 0.09026 0.09036 0.13709 0.14286 Eigenvalues --- 0.14300 0.19050 0.20230 0.21911 0.31147 Eigenvalues --- 0.31153 0.61479 0.61489 0.62481 0.83066 Eigenvalues --- 1.02587 1.02670 1.27251 1.34673 1.34720 Angle between quadratic step and forces= 65.11 degrees. ClnCor: largest displacement from symmetrization is 9.22D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.62D-28 for atom 12. TrRot= 0.000000 0.000000 -0.000111 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.04385 0.00000 0.00000 -0.00002 -0.00002 4.04382 Z1 2.33595 0.00002 0.00000 0.00080 0.00068 2.33664 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -4.66818 -0.00003 0.00000 0.00040 0.00029 -4.66789 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -4.04385 0.00000 0.00000 0.00002 0.00002 -4.04382 Z3 2.33595 0.00002 0.00000 0.00080 0.00068 2.33664 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 2.69997 -0.00013 0.00000 -0.00019 -0.00030 2.69967 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.33788 -0.00002 0.00000 0.00004 0.00004 2.33792 Z5 -1.34908 0.00008 0.00000 0.00038 0.00027 -1.34880 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.33788 0.00002 0.00000 -0.00004 -0.00004 -2.33792 Z6 -1.34908 0.00008 0.00000 0.00038 0.00027 -1.34880 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -2.69556 -0.00002 0.00000 0.00045 0.00034 -2.69522 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.33560 -0.00003 0.00000 -0.00024 -0.00024 -2.33584 Z8 1.34908 0.00001 0.00000 0.00032 0.00021 1.34929 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 2.33560 0.00003 0.00000 0.00024 0.00024 2.33584 Z9 1.34908 0.00001 0.00000 0.00032 0.00021 1.34929 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 5.45877 -0.00001 0.00000 -0.00078 -0.00078 5.45799 Z10 -3.15345 -0.00003 0.00000 -0.00118 -0.00129 -3.15474 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -5.45877 0.00001 0.00000 0.00078 0.00078 -5.45799 Z11 -3.15345 -0.00003 0.00000 -0.00118 -0.00129 -3.15474 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 6.30508 0.00002 0.00000 0.00003 -0.00008 6.30499 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.017804D-07 Optimization completed. -- Stationary point found. 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 12:24:38 2011.