Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\yr2 labs\Summer term computational\Borazine\BORAZINE_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- BORAZINE Frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10188 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00002 H 2.1442 -1.12031 -0.00002 H 2.23369 1.41825 0.00003 B 1.22491 0.77776 0.00001 B 0.06111 -1.44967 0. B -1.28601 0.67192 -0.00002 N 1.24924 -0.65273 -0.00001 N -1.18989 -0.7555 0.00001 N -0.05934 1.40823 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 1 0 -0.101884 2.417083 -0.000001 2 1 0 -2.345083 1.225310 -0.000007 3 1 0 -2.042308 -1.296787 0.000018 4 1 0 0.111379 -2.643550 0.000015 5 1 0 2.144200 -1.120311 -0.000015 6 1 0 2.233690 1.418247 0.000032 7 5 0 1.224908 0.777758 0.000012 8 5 0 0.061105 -1.449672 -0.000002 9 5 0 -1.286013 0.671919 -0.000015 10 7 0 1.249237 -0.652726 -0.000012 11 7 0 -1.189894 -0.755503 0.000010 12 7 0 -0.059342 1.408226 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065125 4.582825 2.540106 0.000000 5 H 4.190233 5.065136 4.190226 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 B 2.108972 3.597935 3.870199 3.597957 2.108972 8 B 3.870189 3.597954 2.108962 1.194936 2.108972 9 B 2.108971 1.194936 2.108977 3.597921 3.870200 10 N 3.353991 4.055386 3.353965 2.293055 1.009750 11 N 3.353963 2.293051 1.009751 2.293040 3.353993 12 N 1.009754 2.293048 3.353990 4.055371 3.353967 6 7 8 9 10 6 H 0.000000 7 B 1.194934 0.000000 8 B 3.597928 2.513142 0.000000 9 B 3.597960 2.513151 2.513141 0.000000 10 N 2.293050 1.430691 1.430657 2.860450 0.000000 11 N 4.055381 2.860447 1.430688 1.430655 2.441295 12 N 2.293054 1.430660 2.860435 1.430689 2.441291 11 12 11 N 0.000000 12 N 2.441285 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.096864 -2.417289 -0.000001 2 1 0 2.342533 -1.230178 -0.000007 3 1 0 2.044997 1.292542 0.000018 4 1 0 -0.105888 2.643776 0.000015 5 1 0 -2.141868 1.124762 -0.000015 6 1 0 -2.236631 -1.413605 0.000032 7 5 0 -1.226521 -0.775212 0.000012 8 5 0 -0.058094 1.449796 -0.000002 9 5 0 1.284615 -0.674589 -0.000015 10 7 0 -1.247879 0.655319 -0.000012 11 7 0 1.191461 0.753030 0.000010 12 7 0 0.056417 -1.408346 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684268 5.2683891 2.6342040 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427506529 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599836 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.19D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.56D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.25D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.59D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.78D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.76D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 210 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 1 1 H 1S -0.00007 0.00015 0.00015 -0.00022 0.00003 2 2S 0.00011 -0.00028 -0.00034 0.00026 0.00028 3 3PX 0.00000 0.00001 0.00000 -0.00006 -0.00042 4 3PY 0.00004 -0.00008 -0.00004 0.00025 0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00001 -0.00057 0.00024 7 2S 0.00001 0.00000 0.00006 0.00411 -0.00021 8 3PX -0.00001 0.00000 0.00002 0.00002 0.00001 9 3PY 0.00000 0.00001 -0.00001 -0.00002 -0.00010 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00005 -0.00015 0.00016 -0.00023 -0.00001 12 2S 0.00008 0.00026 -0.00036 0.00022 -0.00047 13 3PX -0.00003 -0.00007 0.00004 -0.00020 0.00027 14 3PY -0.00002 -0.00004 0.00003 -0.00011 0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 -0.00001 0.00001 -0.00059 0.00044 17 2S 0.00001 0.00000 0.00006 0.00410 -0.00009 18 3PX 0.00001 0.00001 0.00000 -0.00001 -0.00007 19 3PY 0.00001 -0.00001 0.00002 0.00002 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00019 0.00001 0.00011 -0.00022 0.00003 22 2S -0.00036 -0.00002 -0.00027 0.00028 0.00013 23 3PX -0.00009 0.00000 -0.00002 0.00021 -0.00019 24 3PY 0.00005 0.00001 0.00001 -0.00015 -0.00049 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00001 0.00001 -0.00066 -0.00053 27 2S 0.00001 0.00001 0.00006 0.00406 -0.00067 28 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00015 29 3PY -0.00001 0.00000 -0.00001 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.63961 0.74762 32 2S 0.00009 0.00011 0.00020 0.03655 0.04256 33 2PX -0.00012 0.00026 0.00026 0.00145 0.00101 34 2PY 0.00043 -0.00011 0.00009 0.00091 0.00066 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00031 -0.00044 -0.00048 -0.00541 -0.00917 37 3PX 0.00010 -0.00021 -0.00008 0.00457 -0.00291 38 3PY -0.00031 0.00007 0.00001 0.00286 -0.00162 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00010 0.00016 0.00013 -0.00521 -0.00694 41 4YY 0.00026 0.00005 0.00016 -0.00535 -0.00671 42 4ZZ -0.00003 -0.00004 -0.00005 -0.00656 -0.00773 43 4XY 0.00004 -0.00011 -0.00010 0.00019 -0.00048 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 8 B 1S 0.00000 0.00000 0.00001 0.55436 -0.57826 47 2S 0.00010 -0.00009 0.00021 0.03169 -0.03293 48 2PX -0.00040 -0.00026 0.00009 0.00007 0.00004 49 2PY -0.00016 0.00012 -0.00027 -0.00157 0.00102 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00035 0.00038 -0.00050 -0.00438 0.00677 52 3PX 0.00030 0.00020 -0.00006 0.00031 0.00076 53 3PY 0.00011 -0.00012 0.00007 -0.00569 -0.00147 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00012 -0.00015 0.00024 -0.00473 0.00493 56 4YY 0.00005 -0.00003 0.00006 -0.00428 0.00549 57 4ZZ -0.00004 0.00004 -0.00006 -0.00568 0.00597 58 4XY 0.00020 0.00012 -0.00003 0.00002 0.00030 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 9 B 1S 0.00000 0.00000 0.00001 0.51909 -0.30370 62 2S -0.00008 0.00000 0.00023 0.02968 -0.01730 63 2PX 0.00011 -0.00023 -0.00027 -0.00133 0.00054 64 2PY -0.00004 -0.00043 0.00016 0.00071 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00037 -0.00001 -0.00062 -0.00396 0.00347 67 3PX -0.00013 0.00017 0.00009 -0.00513 -0.00003 68 3PY 0.00005 0.00032 -0.00006 0.00276 0.00102 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00006 0.00017 0.00011 -0.00403 0.00308 71 4YY -0.00010 -0.00016 0.00024 -0.00434 0.00235 72 4ZZ 0.00004 0.00000 -0.00007 -0.00532 0.00314 73 4XY -0.00005 0.00013 0.00009 -0.00021 0.00012 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 10 N 1S 0.89778 0.05113 0.42026 -0.00009 -0.00008 77 2S 0.03148 0.00180 0.01482 0.00096 -0.00012 78 2PX -0.00037 -0.00002 -0.00016 0.00033 -0.00011 79 2PY 0.00019 0.00001 0.00008 -0.00019 -0.00023 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00405 0.00023 0.00177 -0.00846 0.00105 82 3PX 0.00008 0.00001 -0.00011 -0.00430 0.00151 83 3PY -0.00004 0.00002 0.00006 0.00247 0.00259 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00761 -0.00041 -0.00364 0.00010 -0.00038 86 4YY -0.00776 -0.00047 -0.00367 0.00033 0.00012 87 4ZZ -0.00767 -0.00044 -0.00355 0.00066 -0.00004 88 4XY -0.00012 0.00001 -0.00003 0.00016 -0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.26910 -0.69172 0.65904 -0.00005 0.00028 92 2S -0.00941 -0.02424 0.02318 0.00098 0.00007 93 2PX -0.00011 -0.00027 0.00024 -0.00031 0.00016 94 2PY -0.00007 -0.00017 0.00015 -0.00019 0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00125 -0.00314 0.00285 -0.00863 -0.00049 97 3PX 0.00007 0.00008 0.00007 0.00413 -0.00131 98 3PY 0.00002 0.00007 0.00005 0.00252 -0.00009 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00225 0.00588 -0.00566 0.00020 0.00033 101 4YY 0.00233 0.00595 -0.00573 0.00033 0.00032 102 4ZZ 0.00231 0.00591 -0.00559 0.00066 -0.00010 103 4XY -0.00004 -0.00012 0.00007 -0.00018 0.00017 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.32682 0.71002 0.61179 -0.00008 -0.00018 107 2S -0.01144 0.02489 0.02153 0.00097 -0.00017 108 2PX -0.00001 0.00001 0.00001 -0.00004 -0.00020 109 2PY 0.00016 -0.00033 -0.00027 0.00038 0.00005 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00151 0.00322 0.00264 -0.00851 0.00145 112 3PX 0.00002 0.00001 0.00000 0.00047 0.00238 113 3PY -0.00008 0.00009 -0.00010 -0.00490 -0.00004 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00284 -0.00618 -0.00535 0.00041 -0.00017 116 4YY 0.00273 -0.00597 -0.00523 0.00005 -0.00034 117 4ZZ 0.00280 -0.00607 -0.00519 0.00066 -0.00002 118 4XY 0.00003 0.00001 -0.00001 -0.00001 -0.00025 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S 0.00001 0.07131 -0.02168 0.13321 -0.15887 2 2S 0.00036 0.00671 -0.00451 0.02774 -0.08547 3 3PX 0.00036 -0.00038 0.00008 -0.00069 0.00033 4 3PY 0.00020 0.00943 -0.00276 0.01698 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.00512 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.01249 24 3PY 0.00779 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55190 28 3PX 0.00379 29 3PY 0.00177 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63283 34 2PY 0.61293 35 2PZ 0.25162 36 3S 0.24549 37 3PX 0.09630 38 3PY 0.06209 39 3PZ 0.16729 40 4XX 0.02635 41 4YY 0.02918 42 4ZZ -0.02133 43 4XY 0.02949 44 4XZ 0.00858 45 4YZ 0.01322 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.59979 49 2PY 0.64598 50 2PZ 0.25162 51 3S 0.24550 52 3PX 0.03945 53 3PY 0.11895 54 3PZ 0.16731 55 4XX 0.02928 56 4YY 0.02270 57 4ZZ -0.02133 58 4XY 0.03304 59 4XZ 0.01630 60 4YZ 0.00551 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.63603 64 2PY 0.60974 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.10183 68 3PY 0.05656 69 3PZ 0.16730 70 4XX 0.02558 71 4YY 0.02933 72 4ZZ -0.02133 73 4XY 0.03010 74 4XZ 0.00783 75 4YZ 0.01398 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.82420 79 2PY 0.86999 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.34685 83 3PY 0.33851 84 3PZ 0.68626 85 4XX -0.00527 86 4YY -0.00484 87 4ZZ -0.01870 88 4XY 0.00647 89 4XZ 0.00068 90 4YZ 0.00101 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.82978 94 2PY 0.86441 95 2PZ 0.86380 96 3S 0.79863 97 3PX 0.34584 98 3PY 0.33951 99 3PZ 0.68626 100 4XX -0.00557 101 4YY -0.00524 102 4ZZ -0.01870 103 4XY 0.00717 104 4XZ 0.00072 105 4YZ 0.00097 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.88730 109 2PY 0.80688 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.33534 113 3PY 0.35002 114 3PZ 0.68627 115 4XX -0.00297 116 4YY -0.00373 117 4ZZ -0.01870 118 4XY 0.00306 119 4XZ 0.00113 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455299 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 B -0.030043 0.002907 0.000832 0.002907 -0.030041 0.383123 8 B 0.000832 0.002907 -0.030043 0.383125 -0.030045 0.002907 9 B -0.030042 0.383124 -0.030043 0.002907 0.000832 0.002907 10 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037327 11 N 0.002242 -0.037324 0.356185 -0.037327 0.002242 -0.000062 12 N 0.356184 -0.037327 0.002242 -0.000062 0.002242 -0.037325 7 8 9 10 11 12 1 H -0.030043 0.000832 -0.030042 0.002242 0.002242 0.356184 2 H 0.002907 0.002907 0.383124 -0.000062 -0.037324 -0.037327 3 H 0.000832 -0.030043 -0.030043 0.002242 0.356185 0.002242 4 H 0.002907 0.383125 0.002907 -0.037323 -0.037327 -0.000062 5 H -0.030041 -0.030045 0.000832 0.356187 0.002242 0.002242 6 H 0.383123 0.002907 0.002907 -0.037327 -0.000062 -0.037325 7 B 3.477654 -0.009020 -0.009025 0.460164 -0.017039 0.460182 8 B -0.009020 3.477678 -0.009022 0.460193 0.460165 -0.017040 9 B -0.009025 -0.009022 3.477667 -0.017038 0.460188 0.460167 10 N 0.460164 0.460193 -0.017038 6.335048 -0.026645 -0.026642 11 N -0.017039 0.460165 0.460188 -0.026645 6.335044 -0.026643 12 N 0.460182 -0.017040 0.460167 -0.026642 -0.026643 6.335071 Mulliken charges: 1 1 H 0.250385 2 H -0.086725 3 H 0.250383 4 H -0.086728 5 H 0.250385 6 H -0.086722 7 B 0.307398 8 B 0.307363 9 B 0.307379 10 N -0.471040 11 N -0.471028 12 N -0.471050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220676 8 B 0.220635 9 B 0.220655 10 N -0.220655 11 N -0.220644 12 N -0.220666 APT charges: 1 1 H 0.188863 2 H -0.206392 3 H 0.188876 4 H -0.206393 5 H 0.188869 6 H -0.206389 7 B 0.837910 8 B 0.838006 9 B 0.837973 10 N -0.820419 11 N -0.820466 12 N -0.820440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631521 8 B 0.631614 9 B 0.631582 10 N -0.631550 11 N -0.631590 12 N -0.631576 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7254 YYY= -14.2879 ZZZ= 0.0000 XYY= 1.7251 XXY= 14.2880 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8721 YYYY= -303.8712 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7561 YYZZ= -61.7559 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.977427506529D+02 E-N=-9.594876893144D+02 KE= 2.403795280025D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954830 2 O -14.315468 21.954832 3 O -14.315465 21.954767 4 O -6.746803 10.796637 5 O -6.746795 10.794938 6 O -6.746794 10.794930 7 O -0.888514 1.824983 8 O -0.835121 1.979205 9 O -0.835120 1.979204 10 O -0.551317 1.276463 11 O -0.524547 1.473065 12 O -0.524546 1.473062 13 O -0.433999 1.481266 14 O -0.433997 1.481272 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361299 1.143104 18 O -0.319949 1.188442 19 O -0.319948 1.188441 20 O -0.275906 1.475439 21 O -0.275905 1.475443 22 V 0.024217 1.052947 23 V 0.024217 1.052950 24 V 0.089520 1.039961 25 V 0.118239 1.085619 26 V 0.118240 1.085618 27 V 0.124943 1.392368 28 V 0.168998 1.091866 29 V 0.196428 1.111788 30 V 0.196429 1.111787 31 V 0.242524 0.752744 32 V 0.271824 1.069796 33 V 0.271825 1.069800 34 V 0.286943 1.027042 35 V 0.345615 1.607833 36 V 0.345620 1.607876 37 V 0.421024 1.588817 38 V 0.454977 1.253638 39 V 0.454978 1.253642 40 V 0.479112 1.517024 41 V 0.479115 1.517020 42 V 0.500839 1.391322 43 V 0.553027 2.133024 44 V 0.553031 2.133027 45 V 0.636731 3.007822 46 V 0.670098 2.913793 47 V 0.763914 2.073342 48 V 0.763928 2.073351 49 V 0.790180 2.857763 50 V 0.790182 2.857763 51 V 0.838015 2.552377 52 V 0.838017 2.552384 53 V 0.874253 1.926830 54 V 0.880270 2.876442 55 V 0.884946 2.846677 56 V 0.889108 2.602034 57 V 0.889109 2.602029 58 V 1.020899 2.261555 59 V 1.072194 2.407033 60 V 1.072195 2.407033 61 V 1.093471 2.039153 62 V 1.110812 2.632552 63 V 1.129031 2.032558 64 V 1.209573 2.101113 65 V 1.209576 2.101115 66 V 1.247119 2.313114 67 V 1.247123 2.313113 68 V 1.308546 2.291379 69 V 1.308548 2.291381 70 V 1.310269 2.176827 71 V 1.421698 2.745383 72 V 1.421701 2.745388 73 V 1.498515 2.514570 74 V 1.662681 3.325412 75 V 1.744711 3.159524 76 V 1.744715 3.159532 77 V 1.802644 3.023598 78 V 1.802649 3.023588 79 V 1.847945 2.817958 80 V 1.847947 2.817961 81 V 1.913973 2.886401 82 V 1.932767 3.310359 83 V 1.932770 3.310368 84 V 1.989031 3.270340 85 V 2.148709 3.311192 86 V 2.148712 3.311194 87 V 2.299213 3.603813 88 V 2.325155 3.124081 89 V 2.330685 3.547959 90 V 2.330690 3.547962 91 V 2.347313 3.141235 92 V 2.347314 3.141237 93 V 2.356551 3.796372 94 V 2.376924 3.711593 95 V 2.376924 3.711593 96 V 2.441118 3.419806 97 V 2.472436 3.627342 98 V 2.496159 3.784009 99 V 2.496162 3.784002 100 V 2.598341 3.553878 101 V 2.598345 3.553884 102 V 2.711183 4.140357 103 V 2.711189 4.140363 104 V 2.735241 3.729287 105 V 2.900513 4.501314 106 V 2.900516 4.501322 107 V 2.901287 4.661262 108 V 3.113252 4.563980 109 V 3.148195 4.609149 110 V 3.148197 4.609151 111 V 3.152355 5.005690 112 V 3.442157 5.692260 113 V 3.442165 5.692311 114 V 3.565712 6.696995 115 V 3.629115 7.638145 116 V 3.629117 7.638150 117 V 4.020264 7.867411 118 V 4.166174 9.795208 119 V 4.166178 9.795200 120 V 4.313000 8.870638 Total kinetic energy from orbitals= 2.403795280025D+02 Exact polarizability: 62.446 0.000 62.446 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BORAZINE Frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51156 4 H 1 py Ryd( 2p) 0.00053 3.09181 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00033 2.84137 9 H 2 py Ryd( 2p) 0.00010 2.52136 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.92657 14 H 3 py Ryd( 2p) 0.00040 2.67681 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40039 19 H 4 py Ryd( 2p) 0.00042 2.96234 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.96693 24 H 5 py Ryd( 2p) 0.00039 2.63645 25 H 5 pz Ryd( 2p) 0.00039 2.26809 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00030 2.80234 29 H 6 py Ryd( 2p) 0.00013 2.56040 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.67987 0.19733 36 B 7 px Ryd( 3p) 0.00371 0.57256 37 B 7 py Val( 2p) 0.55922 0.19388 38 B 7 py Ryd( 3p) 0.00440 0.49848 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00146 2.21524 42 B 7 dxz Ryd( 3d) 0.00074 1.52845 43 B 7 dyz Ryd( 3d) 0.00100 1.55923 44 B 7 dx2y2 Ryd( 3d) 0.00181 2.07153 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77013 49 B 8 S Ryd( 4S) 0.00018 3.14038 50 B 8 px Val( 2p) 0.47943 0.19160 51 B 8 px Ryd( 3p) 0.00486 0.44950 52 B 8 py Val( 2p) 0.75966 0.19961 53 B 8 py Ryd( 3p) 0.00325 0.62152 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00190 2.03109 57 B 8 dxz Ryd( 3d) 0.00117 1.57960 58 B 8 dyz Ryd( 3d) 0.00057 1.50808 59 B 8 dx2y2 Ryd( 3d) 0.00137 2.25569 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.69933 0.19788 66 B 9 px Ryd( 3p) 0.00360 0.58450 67 B 9 py Val( 2p) 0.53976 0.19333 68 B 9 py Ryd( 3p) 0.00451 0.48653 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00154 2.18384 72 B 9 dxz Ryd( 3d) 0.00070 1.52347 73 B 9 dyz Ryd( 3d) 0.00104 1.56421 74 B 9 dx2y2 Ryd( 3d) 0.00173 2.10294 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59067 79 N 10 S Ryd( 4S) 0.00002 3.78951 80 N 10 px Val( 2p) 1.51116 -0.23594 81 N 10 px Ryd( 3p) 0.00207 1.25366 82 N 10 py Val( 2p) 1.57675 -0.26905 83 N 10 py Ryd( 3p) 0.00125 1.18184 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00031 2.67028 87 N 10 dxz Ryd( 3d) 0.00006 1.95248 88 N 10 dyz Ryd( 3d) 0.00005 1.97479 89 N 10 dx2y2 Ryd( 3d) 0.00022 2.60280 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59067 94 N 11 S Ryd( 4S) 0.00002 3.78951 95 N 11 px Val( 2p) 1.51917 -0.23998 96 N 11 px Ryd( 3p) 0.00197 1.24487 97 N 11 py Val( 2p) 1.56874 -0.26501 98 N 11 py Ryd( 3p) 0.00135 1.19063 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00035 2.69653 102 N 11 dxz Ryd( 3d) 0.00006 1.95519 103 N 11 dyz Ryd( 3d) 0.00005 1.97209 104 N 11 dx2y2 Ryd( 3d) 0.00019 2.57655 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59065 109 N 12 S Ryd( 4S) 0.00002 3.78954 110 N 12 px Val( 2p) 1.60154 -0.28156 111 N 12 px Ryd( 3p) 0.00094 1.15472 112 N 12 py Val( 2p) 1.48637 -0.22343 113 N 12 py Ryd( 3p) 0.00237 1.28079 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00014 2.54281 117 N 12 dxz Ryd( 3d) 0.00004 1.98324 118 N 12 dyz Ryd( 3d) 0.00007 1.94403 119 N 12 dx2y2 Ryd( 3d) 0.00039 2.73026 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43199 0.00000 0.56573 0.00228 0.56801 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74697 1.99917 2.23865 0.01520 4.25303 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27975 0.72025 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27975 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67700 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72025 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 12 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0012 -0.0295 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0352 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0170 0.0089 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6993 -0.0238 -0.3672 0.0125 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0134 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0250 -0.0158 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7424 0.0110 0.4692 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0008 -0.0192 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0316 0.0011 0.7892 -0.0269 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0235 -0.0098 5. (1.98495) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0261 0.0137 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7776 0.0116 -0.4083 -0.0061 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0069 0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0162 0.0102 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6677 0.0227 -0.4220 0.0144 0.0000 0.0000 0.0213 0.0000 0.0000 0.0101 -0.0098 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0106 0.0377 -0.8256 -0.0438 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0452 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0296 0.0140 0.7831 -0.0075 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0072 0.0085 8. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7411 -0.0234 0.3639 0.0529 0.0000 0.0000 0.0337 0.0000 0.0000 -0.0301 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7200 -0.0007 -0.3093 0.0159 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0048 0.0085 9. (1.82091) BD ( 2) B 7 - N 12 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0197 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0007 0.0046 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6857 -0.0575 -0.4599 0.0062 0.0000 0.0000 0.0429 0.0000 0.0000 0.0141 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6279 -0.0141 0.4689 0.0073 0.0000 0.0000 0.0069 0.0000 0.0000 0.0022 -0.0085 11. (1.82091) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0461 -0.0405 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7203 -0.0568 0.4036 -0.0107 0.0000 0.0000 0.0401 0.0000 0.0000 -0.0208 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6634 -0.0135 -0.4172 -0.0084 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0033 0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0554 -0.0341 -0.8238 -0.0467 0.0000 0.0000 0.0092 0.0000 0.0000 0.0443 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0922 -0.0134 0.7782 -0.0086 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 0.0085 14. (1.82091) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0120 0.0602 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7097 -0.0191 -0.4220 -0.0546 0.0000 0.0000 0.0381 0.0000 0.0000 0.0244 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6930 0.0005 0.3659 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0039 -0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0048 -0.1195 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9992 0.0400 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0308 -0.0161 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1011 0.0639 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5343 0.8453 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0014 0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1059 0.0556 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4649 0.8854 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0294 -0.0186 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0341 0.7559 0.0215 0.4777 0.0000 0.0000 0.3994 0.0000 0.0000 0.1897 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0437 -0.5324 -0.0692 0.8424 0.0000 0.0000 0.0058 0.0000 -0.0001 -0.0121 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0162 0.0000 -0.5414 0.8392 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0251 -0.1447 0.0159 -0.0915 0.0000 0.0000 0.2880 0.0000 0.0000 0.1368 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0308 -0.0097 0.0487 0.0154 0.0000 0.0000 -0.4283 0.0000 0.0000 0.9016 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1144 -0.0041 0.0723 0.0000 0.0000 -0.3053 0.0000 0.0000 -0.1451 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5026 0.3394 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0016 0.0358 -0.0403 -0.8934 0.0000 0.0000 -0.0354 0.0000 0.0000 -0.4407 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9958 -0.0033 0.0399 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0010 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.9975 0.0493 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0012 -0.0069 -0.0297 0.1711 0.0000 0.0000 -0.0254 0.0000 0.0000 -0.3178 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0576 0.0182 0.0023 0.0007 0.0000 0.0000 0.9950 0.0000 0.0000 -0.0798 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 -0.0003 0.0054 0.0077 -0.1353 0.0000 0.0001 0.0270 0.0000 0.0000 0.3370 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0426 -0.6050 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0357 -0.7916 0.0187 0.4157 0.0000 0.0000 -0.3640 0.0000 0.0000 0.2510 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0380 0.4633 -0.0725 0.8823 0.0000 0.0000 -0.0076 0.0000 0.0001 -0.0111 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0162 0.0000 0.4561 0.8885 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0263 0.1516 0.0138 -0.0796 0.0000 0.0000 -0.2625 0.0000 0.0000 0.1810 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0268 0.0085 0.0510 0.0161 0.0000 0.0000 0.5666 0.0000 0.0000 0.8217 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0068 -0.1199 -0.0036 0.0629 0.0000 0.0002 0.2783 -0.0001 0.0000 -0.1919 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7951 0.0000 0.5452 -0.2655 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.19( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8515 0.0018 0.4470 0.0000 0.0000 0.2146 0.0000 0.0000 -0.1480 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4626 0.0008 0.8812 0.0000 0.0000 -0.0555 0.0000 0.0000 -0.0805 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0045 -0.0302 0.0024 0.0159 0.0000 0.0000 -0.3124 0.0000 0.0000 0.2152 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 85. (0.00001) RY*(10) N 10 s( 5.27%)p 0.01( 0.03%)d17.95( 94.69%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8129 0.0021 0.5139 0.0000 0.0000 -0.2354 0.0000 0.0000 -0.1119 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.5318 0.0008 0.8412 0.0000 0.0000 0.0420 0.0000 0.0000 -0.0883 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0043 0.0289 0.0027 0.0182 0.0000 0.0000 0.3426 0.0000 0.0000 0.1629 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 94. (0.00001) RY*( 9) N 11 s( 13.29%)p 0.54( 7.22%)d 5.98( 79.49%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0386 -0.0039 -0.9609 0.0000 0.0000 0.0208 0.0000 0.0000 0.2598 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9944 0.0000 0.0399 0.0000 0.0000 -0.0975 0.0000 0.0000 0.0078 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0002 0.0014 -0.0050 -0.0342 0.0000 0.0000 -0.0302 0.0000 0.0000 -0.3781 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 106. (0.01234) BD*( 1) H 1 - N 12 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0012 -0.0295 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0352 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0170 -0.0089 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6993 0.0238 0.3672 -0.0125 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0134 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0250 -0.0158 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7424 0.0110 0.4692 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 109. (0.00614) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0008 0.0192 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0316 -0.0011 -0.7892 0.0269 0.0000 0.0000 0.0019 0.0000 0.0000 0.0235 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0261 0.0137 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7776 0.0116 -0.4083 -0.0061 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0069 0.0119 111. (0.00614) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0162 -0.0102 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6677 -0.0227 0.4220 -0.0144 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0101 0.0098 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0106 0.0377 -0.8256 -0.0438 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0452 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0296 0.0140 0.7831 -0.0075 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0072 0.0085 113. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7411 -0.0234 0.3639 0.0529 0.0000 0.0000 0.0337 0.0000 0.0000 -0.0301 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7200 -0.0007 -0.3093 0.0159 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0048 0.0085 114. (0.17641) BD*( 2) B 7 - N 12 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0197 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0007 0.0046 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6857 -0.0575 -0.4599 0.0062 0.0000 0.0000 0.0429 0.0000 0.0000 0.0141 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6279 -0.0141 0.4689 0.0073 0.0000 0.0000 0.0069 0.0000 0.0000 0.0022 -0.0085 116. (0.17641) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0461 -0.0405 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7203 -0.0568 0.4036 -0.0107 0.0000 0.0000 0.0401 0.0000 0.0000 -0.0208 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6634 -0.0135 -0.4172 -0.0084 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0033 0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0554 -0.0341 -0.8238 -0.0467 0.0000 0.0000 0.0092 0.0000 0.0000 0.0443 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0922 -0.0134 0.7782 -0.0086 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 0.0085 119. (0.17641) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0120 0.0602 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7097 -0.0191 -0.4220 -0.0546 0.0000 0.0000 0.0381 0.0000 0.0000 0.0244 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6930 0.0005 0.3659 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0039 -0.0085 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 90.9 90.0 93.2 2.3 90.0 266.8 4.1 8. BD ( 1) B 7 - N 12 90.0 333.7 90.0 331.4 2.3 90.0 157.8 4.1 9. BD ( 2) B 7 - N 12 90.0 333.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 213.7 90.0 211.4 2.3 90.0 37.8 4.1 11. BD ( 2) B 8 - N 10 90.0 213.7 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 330.9 90.0 333.2 2.3 90.0 146.8 4.1 13. BD ( 1) B 9 - N 11 90.0 93.7 90.0 91.4 2.3 90.0 277.8 4.1 14. BD ( 2) B 9 - N 11 90.0 93.7 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 210.9 90.0 213.2 2.3 90.0 26.8 4.1 114. BD*( 2) B 7 - N 12 90.0 333.7 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 213.7 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 93.7 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) H 1 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 1. BD ( 1) H 1 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.56 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.56 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 12. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.56 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 12 1.98495 -0.61480 112(v),118(v),113(g),120(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40393 117(v),113(v),86(v),96(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61480 115(v),120(v),118(g),117(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61481 117(v),113(v),115(g),112(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40394 120(v),115(v),96(v),76(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68872 120(g),110(v),106(g),107(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82091 -0.27139 119(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82091 -0.27140 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),110(v),108(g),107(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 117(g),106(v),108(g),109(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82091 -0.27139 116(v),62(v),58(v),31(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 113(g),108(v),106(g),111(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65247 120(v),115(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),118(v),110(v),108(v) 18. CR ( 1) B 9 1.99917 -6.65247 117(v),113(v),108(v),106(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),57(v),118(g),117(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01236 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84119 28. RY*( 3) H 2 0.00001 2.52121 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69913 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00026 0.73512 35. RY*( 2) H 4 0.00001 2.40039 36. RY*( 3) H 4 0.00001 2.96200 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26809 40. RY*( 3) H 5 0.00035 2.51062 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.80219 44. RY*( 3) H 6 0.00001 2.56021 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57570 49. RY*( 4) B 7 0.00072 0.92294 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78015 52. RY*( 7) B 7 0.00012 0.81077 53. RY*( 8) B 7 0.00000 2.16666 54. RY*( 9) B 7 0.00000 1.14385 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92289 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78021 62. RY*( 7) B 8 0.00012 0.81076 63. RY*( 8) B 8 0.00000 1.14384 64. RY*( 9) B 8 0.00000 2.16894 65. RY*( 10) B 8 0.00001 1.88898 66. RY*( 1) B 9 0.00332 0.91847 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.81078 73. RY*( 8) B 9 0.00000 2.16644 74. RY*( 9) B 9 0.00000 1.14384 75. RY*( 10) B 9 0.00001 1.89150 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12741 79. RY*( 4) N 10 0.00009 1.25287 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.44040 83. RY*( 8) N 10 0.00000 1.51109 84. RY*( 9) N 10 0.00001 2.49138 85. RY*( 10) N 10 0.00001 2.22188 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12748 89. RY*( 4) N 11 0.00009 1.25282 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44145 93. RY*( 8) N 11 0.00000 1.51115 94. RY*( 9) N 11 0.00001 2.48981 95. RY*( 10) N 11 0.00001 2.22233 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12743 99. RY*( 4) N 12 0.00009 1.25282 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.43742 103. RY*( 8) N 12 0.00000 1.51114 104. RY*( 9) N 12 0.00001 2.49540 105. RY*( 10) N 12 0.00001 2.22082 106. BD*( 1) H 1 - N 12 0.01234 0.49137 107. BD*( 1) H 2 - B 9 0.00614 0.50974 108. BD*( 1) H 3 - N 11 0.01234 0.49137 109. BD*( 1) H 4 - B 8 0.00614 0.50974 110. BD*( 1) H 5 - N 10 0.01234 0.49137 111. BD*( 1) H 6 - B 7 0.00614 0.50974 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 12 0.01539 0.50521 114. BD*( 2) B 7 - N 12 0.17641 0.06321 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 2) B 8 - N 10 0.17641 0.06321 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50518 118. BD*( 1) B 9 - N 11 0.01539 0.50522 119. BD*( 2) B 9 - N 11 0.17641 0.06321 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27975 ( 98.2851%) Valence non-Lewis 0.67700 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0004 0.0009 3.0582 5.3062 8.6873 Low frequencies --- 289.6594 289.7991 404.4112 Diagonal vibrational polarizability: 7.3604078 7.3603342 14.1111995 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 -- 289.6594 289.7991 404.4112 Red. masses -- 2.9244 2.9242 1.9250 Frc consts -- 0.1446 0.1447 0.1855 IR Inten -- 0.0000 0.0000 23.5199 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 2 1 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 0.53 3 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 4 1 0.00 0.00 -0.30 0.00 0.00 0.63 0.00 0.00 0.53 5 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 6 1 0.00 0.00 0.69 0.00 0.00 -0.05 0.00 0.00 0.53 7 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.10 8 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 9 5 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.10 10 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.13 12 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0561 525.0785 710.4501 Red. masses -- 6.4518 6.4518 1.1572 Frc consts -- 1.0480 1.0480 0.3441 IR Inten -- 0.6339 0.6345 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.17 0.00 0.09 -0.32 0.00 0.00 0.00 -0.07 2 1 0.27 0.09 0.00 -0.20 0.26 0.00 0.00 0.00 -0.12 3 1 -0.31 -0.18 0.00 0.08 -0.16 0.00 0.00 0.00 -0.65 4 1 0.22 0.17 0.00 -0.12 0.32 0.00 0.00 0.00 0.01 5 1 -0.25 -0.04 0.00 0.22 -0.23 0.00 0.00 0.00 0.73 6 1 0.31 0.18 0.00 -0.12 0.23 0.00 0.00 0.00 0.11 7 5 0.30 0.20 0.00 0.09 -0.10 0.00 0.00 0.00 -0.04 8 5 -0.12 0.15 0.00 0.05 0.33 0.00 0.00 0.00 0.00 9 5 0.13 -0.19 0.00 -0.30 0.08 0.00 0.00 0.00 0.05 10 7 -0.11 0.23 0.00 0.32 -0.05 0.00 0.00 0.00 -0.07 11 7 -0.30 -0.20 0.00 -0.12 0.14 0.00 0.00 0.00 0.06 12 7 0.17 -0.16 0.00 -0.07 -0.33 0.00 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 710.5435 732.5804 864.4515 Red. masses -- 1.1572 1.2623 7.4065 Frc consts -- 0.3442 0.3992 3.2610 IR Inten -- 0.0007 59.8097 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.80 0.00 0.00 0.57 0.02 -0.41 0.00 2 1 0.00 0.00 0.06 0.00 0.00 0.08 0.02 -0.01 0.00 3 1 0.00 0.00 -0.46 0.00 0.00 0.56 0.35 0.22 0.00 4 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 5 1 0.00 0.00 -0.34 0.00 0.00 0.56 -0.36 0.19 0.00 6 1 0.00 0.00 0.08 0.00 0.00 0.08 -0.02 -0.01 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 9 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 0.03 0.00 0.00 0.02 -0.36 0.19 0.00 11 7 0.00 0.00 0.04 0.00 0.00 0.02 0.34 0.22 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.02 -0.40 0.00 10 11 12 A A A Frequencies -- 927.5532 927.5605 936.9581 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7503 0.7503 0.7528 IR Inten -- 0.0000 0.0001 236.2448 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.28 2 1 0.00 0.00 -0.11 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.28 4 1 0.00 0.00 0.72 0.00 0.00 -0.28 0.00 0.00 0.49 5 1 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 -0.61 0.00 0.00 -0.48 0.00 0.00 0.49 7 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 9 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5014 944.5603 944.9471 Red. masses -- 1.6464 1.6469 5.7138 Frc consts -- 0.8654 0.8657 3.0060 IR Inten -- 0.0041 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.08 0.00 0.23 -0.06 0.00 -0.01 -0.01 0.00 2 1 0.20 0.10 0.00 0.29 0.62 0.00 0.36 -0.22 0.00 3 1 -0.15 0.28 0.00 -0.12 0.02 0.00 0.01 0.01 0.00 4 1 -0.49 -0.12 0.00 0.50 -0.07 0.00 -0.04 0.42 0.00 5 1 0.12 0.03 0.00 0.12 0.29 0.00 -0.01 -0.01 0.00 6 1 -0.33 0.59 0.00 -0.21 0.08 0.00 -0.35 -0.23 0.00 7 5 -0.03 0.11 0.00 -0.13 -0.05 0.00 -0.33 -0.21 0.00 8 5 -0.07 -0.10 0.00 0.08 -0.08 0.00 -0.02 0.40 0.00 9 5 0.13 -0.03 0.00 0.02 0.11 0.00 0.35 -0.19 0.00 10 7 0.08 -0.03 0.00 0.00 0.05 0.00 0.01 -0.01 0.00 11 7 -0.01 0.05 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 12 7 -0.03 -0.06 0.00 0.04 -0.06 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 1051.9034 1080.7056 1080.7468 Red. masses -- 1.0306 1.2599 1.2600 Frc consts -- 0.6719 0.8670 0.8671 IR Inten -- 0.0000 0.1985 0.1987 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.01 0.00 -0.41 -0.04 0.00 0.46 -0.01 0.00 2 1 -0.23 -0.44 0.00 -0.03 -0.16 0.00 -0.24 -0.43 0.00 3 1 -0.16 0.25 0.00 -0.32 0.51 0.00 -0.10 0.09 0.00 4 1 0.49 0.02 0.00 0.35 -0.02 0.00 -0.38 -0.05 0.00 5 1 -0.14 -0.27 0.00 0.12 0.15 0.00 0.26 0.53 0.00 6 1 -0.26 0.42 0.00 0.28 -0.42 0.00 0.02 -0.12 0.00 7 5 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.03 0.00 8 5 -0.01 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 9 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.03 -0.01 0.00 10 7 -0.01 -0.02 0.00 0.04 0.01 0.00 0.03 0.09 0.00 11 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.04 0.00 0.00 12 7 0.02 0.00 0.00 -0.06 -0.03 0.00 0.07 -0.02 0.00 19 20 21 A A A Frequencies -- 1245.3068 1314.1857 1400.1478 Red. masses -- 4.3257 1.4701 1.9479 Frc consts -- 3.9524 1.4959 2.2499 IR Inten -- 0.0000 0.0000 10.9703 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.02 0.00 0.51 0.02 0.00 0.39 -0.05 0.00 2 1 0.13 0.25 0.00 0.11 0.22 0.00 0.01 -0.19 0.00 3 1 -0.21 0.33 0.00 -0.27 0.43 0.00 0.33 -0.50 0.00 4 1 -0.28 -0.01 0.00 -0.24 -0.01 0.00 0.30 -0.07 0.00 5 1 -0.18 -0.34 0.00 -0.24 -0.45 0.00 -0.02 -0.23 0.00 6 1 0.15 -0.24 0.00 0.13 -0.21 0.00 0.26 -0.38 0.00 7 5 -0.15 0.24 0.00 0.01 -0.01 0.00 -0.10 0.18 0.00 8 5 0.29 0.01 0.00 -0.01 0.00 0.00 -0.13 -0.06 0.00 9 5 -0.13 -0.25 0.00 0.01 0.01 0.00 0.10 0.03 0.00 10 7 -0.07 -0.13 0.00 0.05 0.10 0.00 0.08 -0.01 0.00 11 7 -0.08 0.12 0.00 0.06 -0.09 0.00 -0.03 0.07 0.00 12 7 0.15 0.01 0.00 -0.11 0.00 0.00 -0.04 -0.07 0.00 22 23 24 A A A Frequencies -- 1400.2027 1492.2504 1492.2896 Red. masses -- 1.9483 4.2275 4.2265 Frc consts -- 2.2506 5.5465 5.5454 IR Inten -- 11.0150 493.9015 493.8687 Atom AN X Y Z X Y Z X Y Z 1 1 -0.47 -0.08 0.00 -0.34 -0.09 0.00 0.50 -0.03 0.00 2 1 -0.23 -0.37 0.00 -0.21 -0.01 0.00 -0.03 -0.24 0.00 3 1 -0.02 -0.13 0.00 -0.32 0.52 0.00 -0.10 -0.01 0.00 4 1 -0.36 -0.08 0.00 0.13 0.17 0.00 -0.21 0.10 0.00 5 1 -0.29 -0.49 0.00 0.20 0.19 0.00 0.22 0.50 0.00 6 1 -0.05 -0.12 0.00 0.12 -0.22 0.00 0.18 0.09 0.00 7 5 -0.08 -0.01 0.00 -0.15 0.22 0.00 0.13 0.11 0.00 8 5 0.16 -0.04 0.00 -0.15 0.14 0.00 0.21 0.11 0.00 9 5 0.07 0.18 0.00 -0.08 0.17 0.00 0.18 0.18 0.00 10 7 0.01 0.07 0.00 0.02 -0.15 0.00 -0.15 -0.21 0.00 11 7 -0.08 -0.03 0.00 0.16 -0.23 0.00 -0.07 -0.07 0.00 12 7 0.06 -0.05 0.00 0.16 -0.07 0.00 -0.23 -0.06 0.00 25 26 27 A A A Frequencies -- 2641.2093 2641.2516 2651.1442 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5158 4.5159 4.5591 IR Inten -- 283.5629 283.5603 0.0025 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 -0.47 0.24 0.00 0.55 -0.29 0.00 0.51 -0.27 0.00 3 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.03 0.80 0.00 -0.01 0.15 0.00 -0.02 0.57 0.00 5 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 6 1 0.23 0.14 0.00 0.65 0.41 0.00 -0.49 -0.31 0.00 7 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 8 5 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 9 5 0.05 -0.02 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.4958 3643.2975 3643.3472 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4130 8.4159 8.4162 IR Inten -- 0.0154 39.6925 39.7111 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.59 0.00 -0.03 0.80 0.00 0.00 -0.03 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.48 -0.30 0.00 0.38 0.24 0.00 0.58 0.37 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.50 -0.26 0.00 -0.35 0.18 0.00 0.64 -0.34 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.05 0.02 0.00 11 7 0.04 0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.03 0.00 12 7 0.00 -0.04 0.00 0.00 -0.06 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55789 342.56035 685.11824 X 0.99857 0.05343 0.00000 Y -0.05343 0.99857 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245818.2 (Joules/Mol) 58.75196 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.75 416.96 581.86 755.44 755.47 (Kelvin) 1022.18 1022.31 1054.02 1243.75 1334.54 1334.55 1348.07 1358.93 1359.01 1359.57 1513.45 1554.89 1554.95 1791.72 1890.82 2014.50 2014.58 2147.01 2147.07 3800.11 3800.17 3814.40 5239.29 5241.89 5241.96 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.065502 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.619098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 72.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.244 14.480 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.743557D-30 -30.128686 -69.373863 Total V=0 0.864469D+13 12.936749 29.787966 Vib (Bot) 0.255265D-42 -42.593009 -98.074028 Vib (Bot) 1 0.660323D+00 -0.180243 -0.415026 Vib (Bot) 2 0.659955D+00 -0.180486 -0.415584 Vib (Bot) 3 0.439303D+00 -0.357236 -0.822566 Vib (Bot) 4 0.305995D+00 -0.514286 -1.184188 Vib (Bot) 5 0.305975D+00 -0.514314 -1.184252 Vib (V=0) 0.296774D+01 0.472426 1.087801 Vib (V=0) 1 0.132827D+01 0.123286 0.283875 Vib (V=0) 2 0.132797D+01 0.123189 0.283654 Vib (V=0) 3 0.116557D+01 0.066539 0.153213 Vib (V=0) 4 0.108620D+01 0.035911 0.082687 Vib (V=0) 5 0.108619D+01 0.035907 0.082678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003968 -0.000036747 0.000000186 2 1 -0.000074677 0.000037725 -0.000001109 3 1 0.000028162 0.000021308 -0.000000104 4 1 0.000005726 -0.000083534 -0.000000655 5 1 -0.000030524 0.000013957 0.000000241 6 1 0.000070453 0.000046334 0.000000024 7 5 -0.000170827 -0.000119079 -0.000001428 8 5 -0.000021397 0.000191635 0.000001389 9 5 0.000179697 -0.000079829 0.000003673 10 7 0.000026217 0.000010402 0.000000572 11 7 -0.000005749 -0.000016462 -0.000001959 12 7 -0.000011049 0.000014290 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191635 RMS 0.000063578 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 --- 0.00862 0.00863 0.01376 0.02656 0.03930 Eigenvalues --- 0.03930 0.04350 0.04724 0.04725 0.05461 Eigenvalues --- 0.05461 0.08140 0.08140 0.13847 0.16582 Eigenvalues --- 0.16586 0.17010 0.17469 0.22399 0.32881 Eigenvalues --- 0.32884 0.60007 0.60009 0.71564 0.74222 Eigenvalues --- 0.99813 0.99824 1.15132 1.15135 1.15378 Angle between quadratic step and forces= 23.64 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000001 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19253 0.00000 0.00000 0.00007 0.00006 -0.19247 Y1 4.56762 -0.00004 0.00000 -0.00012 -0.00013 4.56750 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 -4.43156 -0.00007 0.00000 -0.00008 -0.00008 -4.43165 Y2 2.31550 0.00004 0.00000 0.00001 0.00001 2.31551 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 -3.85940 0.00003 0.00000 0.00008 0.00008 -3.85932 Y3 -2.45057 0.00002 0.00000 0.00012 0.00012 -2.45045 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 0.21048 0.00001 0.00000 0.00004 0.00004 0.21052 Y4 -4.99559 -0.00008 0.00000 -0.00007 -0.00007 -4.99566 Z4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 X5 4.05195 -0.00003 0.00000 -0.00010 -0.00010 4.05186 Y5 -2.11708 0.00001 0.00000 0.00004 0.00004 -2.11704 Z5 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X6 4.22106 0.00007 0.00000 0.00000 0.00000 4.22106 Y6 2.68010 0.00005 0.00000 0.00006 0.00006 2.68015 Z6 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 X7 2.31474 -0.00017 0.00000 -0.00028 -0.00028 2.31446 Y7 1.46975 -0.00012 0.00000 -0.00019 -0.00020 1.46955 Z7 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X8 0.11547 -0.00002 0.00000 -0.00002 -0.00002 0.11545 Y8 -2.73948 0.00019 0.00000 0.00029 0.00029 -2.73920 Z8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X9 -2.43021 0.00018 0.00000 0.00027 0.00027 -2.42994 Y9 1.26974 -0.00008 0.00000 -0.00011 -0.00011 1.26963 Z9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X10 2.36072 0.00003 0.00000 -0.00001 -0.00001 2.36071 Y10 -1.23347 0.00001 0.00000 0.00002 0.00002 -1.23345 Z10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 X11 -2.24857 -0.00001 0.00000 0.00005 0.00005 -2.24853 Y11 -1.42769 -0.00002 0.00000 0.00002 0.00002 -1.42768 Z11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X12 -0.11214 -0.00001 0.00000 -0.00002 -0.00002 -0.11216 Y12 2.66116 0.00001 0.00000 -0.00004 -0.00004 2.66112 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.057014D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|B3H6N3|MJB216|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||BORAZINE Frequency and MOs||0,1|H,-0.101884,2 .417083,-0.000001|H,-2.345083,1.22531,-0.000007|H,-2.042308,-1.296787, 0.000018|H,0.111379,-2.64355,0.000015|H,2.1442,-1.120311,-0.000015|H,2 .23369,1.418247,0.000032|B,1.224908,0.777758,0.000012|B,0.061105,-1.44 9672,-0.000002|B,-1.286013,0.671919,-0.000015|N,1.249237,-0.652726,-0. 000012|N,-1.189894,-0.755503,0.00001|N,-0.059342,1.408226,0.||Version= EM64W-G09RevD.01|State=1-A|HF=-242.6845998|RMSD=6.768e-009|RMSF=6.358e -005|ZeroPoint=0.0936272|Thermal=0.098837|Dipole=0.0000162,0.0000035,- 0.00001|DipoleDeriv=0.1819175,0.0023,-0.000001,0.0023128,0.1273338,-0. 0000002,-0.0000035,0.0000007,0.2573389,-0.3136528,0.0955995,-0.0000025 ,0.0955989,-0.1806284,0.0000012,0.0000039,-0.000002,-0.1248934,0.14298 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NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:08:44 2018.