Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7796. 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 10-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\AS_NH3BH3_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.30783 -0.0313 0.916 H -1.37213 -1.03588 1.53169 H -0.36134 -0.06136 0.21196 N -2.61166 0.13321 0.03886 H -2.81046 1.10555 -0.0837 H -2.46843 -0.29291 -0.8544 H -3.38128 -0.3089 0.49953 H -1.21627 0.88048 1.65941 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 5 0 -1.307828 -0.031299 0.915996 2 1 0 -1.372130 -1.035884 1.531687 3 1 0 -0.361343 -0.061356 0.211963 4 7 0 -2.611657 0.133208 0.038860 5 1 0 -2.810465 1.105553 -0.083695 6 1 0 -2.468430 -0.292909 -0.854398 7 1 0 -3.381284 -0.308903 0.499525 8 1 0 -1.216265 0.880482 1.659415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.580000 2.265333 2.265333 0.000000 5 H 2.133010 3.043685 2.728972 1.000000 0.000000 6 H 2.133010 2.728972 2.372880 1.000000 1.632993 7 H 2.133010 2.372880 3.043685 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.265333 2.372880 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 3.043685 2.728972 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.867778 2 1 0 -1.056628 -0.348176 -1.261111 3 1 0 0.226784 1.089155 -1.261111 4 7 0 0.000000 0.000000 0.712222 5 1 0 0.923012 -0.192190 1.045556 6 1 0 -0.295065 0.895447 1.045556 7 1 0 -0.627947 -0.703257 1.045556 8 1 0 0.829843 -0.740978 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012632 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7571000840 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 7.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2169931886 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.26D+01 1.66D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.29D-01 1.30D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.51D-03 1.18D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.48D-06 6.89D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 8.39D-09 2.33D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 5.18D-12 4.81D-07. 2 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.80D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 22.32 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21535 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45769 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67488 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88573 0.94503 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46973 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27896 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 1 1 B 1S -0.00001 0.99278 -0.03320 0.00000 0.00000 2 2S -0.00011 0.05741 0.04346 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04472 -0.02927 4 2PY 0.00000 0.00000 0.00000 0.02927 0.04472 5 2PZ 0.00033 0.00192 0.05247 0.00000 0.00000 6 3S -0.00068 -0.02626 -0.02074 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00295 0.00187 8 3PY 0.00000 0.00000 0.00000 -0.00187 -0.00295 9 3PZ -0.00018 -0.00007 -0.00860 0.00000 0.00000 10 4XX -0.00003 -0.00978 -0.00480 -0.00101 -0.00157 11 4YY -0.00003 -0.00978 -0.00480 0.00101 0.00157 12 4ZZ 0.00050 -0.00930 0.01731 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00182 0.00116 14 4XZ 0.00000 0.00000 0.00000 0.00771 -0.00530 15 4YZ 0.00000 0.00000 0.00000 0.00530 0.00771 16 2 H 1S 0.00003 -0.00051 0.00838 -0.01966 0.00511 17 2S 0.00009 0.00535 0.00837 -0.01892 0.00465 18 3PX 0.00001 0.00046 0.00142 -0.00054 0.00006 19 3PY 0.00000 0.00015 0.00045 0.00004 0.00104 20 3PZ -0.00002 0.00014 0.00109 -0.00043 0.00016 21 3 H 1S 0.00003 -0.00051 0.00838 0.01425 0.01447 22 2S 0.00009 0.00535 0.00837 0.01349 0.01406 23 3PX 0.00000 -0.00010 -0.00032 0.00060 -0.00070 24 3PY -0.00001 -0.00047 -0.00145 -0.00073 -0.00010 25 3PZ -0.00002 0.00014 0.00109 0.00036 0.00030 26 4 N 1S 0.99259 -0.00011 -0.20588 0.00000 0.00000 27 2S 0.03495 0.00013 0.42871 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.41372 -0.27697 29 2PY 0.00000 0.00000 0.00000 0.27697 0.41372 30 2PZ 0.00077 0.00036 0.05142 0.00000 0.00000 31 3S 0.00457 0.00010 0.42555 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.20800 -0.13958 33 3PY 0.00000 0.00000 0.00000 0.13958 0.20800 34 3PZ -0.00017 -0.00102 0.01807 0.00000 0.00000 35 4XX -0.00834 -0.00015 -0.00884 0.00459 -0.01196 36 4YY -0.00834 -0.00015 -0.00884 -0.00460 0.01196 37 4ZZ -0.00861 -0.00039 -0.00891 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.01381 -0.00531 39 4XZ 0.00000 0.00000 0.00000 0.01394 -0.00934 40 4YZ 0.00000 0.00000 0.00000 0.00934 0.01394 41 5 H 1S 0.00023 0.00024 0.14002 0.19255 -0.19635 42 2S -0.00045 0.00143 0.01048 0.10120 -0.10275 43 3PX 0.00009 -0.00013 -0.01848 -0.00484 0.00851 44 3PY -0.00002 0.00004 0.00389 0.01002 0.00700 45 3PZ 0.00002 -0.00026 -0.00529 -0.00444 0.00453 46 6 H 1S 0.00023 0.00024 0.14002 0.07377 0.26493 47 2S -0.00045 0.00143 0.01048 0.03838 0.13902 48 3PX -0.00003 0.00003 0.00587 0.01206 -0.00026 49 3PY 0.00009 -0.00013 -0.01795 0.00125 -0.00990 50 3PZ 0.00002 -0.00026 -0.00529 -0.00170 -0.00611 51 7 H 1S 0.00023 0.00024 0.14002 -0.26632 -0.06858 52 2S -0.00045 0.00143 0.01048 -0.13959 -0.03627 53 3PX -0.00006 0.00010 0.01261 -0.00398 -0.01051 54 3PY -0.00007 0.00009 0.01406 -0.00900 0.00614 55 3PZ 0.00002 -0.00026 -0.00529 0.00614 0.00158 56 8 H 1S 0.00003 -0.00051 0.00838 0.00541 -0.01958 57 2S 0.00009 0.00535 0.00837 0.00543 -0.01871 58 3PX -0.00001 -0.00036 -0.00110 0.00069 0.00067 59 3PY 0.00001 0.00032 0.00101 0.00065 -0.00019 60 3PZ -0.00002 0.00014 0.00109 0.00008 -0.00046 6 7 8 9 10 O O O O V Eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 0.03148 1 1 B 1S 0.16119 -0.09555 0.00000 0.00000 -0.01447 2 2S -0.23544 0.16062 0.00000 0.00000 0.01913 3 2PX 0.00000 0.00000 0.13850 0.35167 0.00000 4 2PY 0.00000 0.00000 0.35167 -0.13851 0.00000 5 2PZ -0.08559 -0.26026 0.00000 0.00000 -0.10248 6 3S -0.13710 0.12178 0.00000 0.00001 0.20987 7 3PX 0.00000 0.00000 0.06574 0.16471 -0.00003 8 3PY 0.00000 0.00000 0.16472 -0.06574 -0.00001 9 3PZ -0.01543 -0.03772 0.00000 0.00000 -0.22848 10 4XX 0.00622 0.01844 -0.01948 -0.00513 -0.00242 11 4YY 0.00622 0.01844 0.01948 0.00513 -0.00242 12 4ZZ -0.01288 -0.03120 0.00000 0.00000 -0.00351 13 4XY 0.00000 0.00000 0.00592 -0.02250 0.00000 14 4XZ 0.00000 0.00000 -0.00321 -0.00762 0.00000 15 4YZ 0.00000 0.00000 -0.00762 0.00321 0.00000 16 2 H 1S -0.09387 0.14558 -0.17338 -0.20911 0.02095 17 2S -0.06950 0.15159 -0.19660 -0.23863 -0.10611 18 3PX -0.00678 0.00624 -0.00437 -0.00238 0.00213 19 3PY -0.00220 0.00201 0.00328 -0.00463 0.00101 20 3PZ -0.00344 0.00018 -0.00380 -0.00459 -0.00387 21 3 H 1S -0.09387 0.14558 0.26778 -0.04560 0.02095 22 2S -0.06950 0.15159 0.30496 -0.05095 -0.10608 23 3PX 0.00148 -0.00138 -0.00007 0.00577 -0.00019 24 3PY 0.00697 -0.00641 -0.00486 -0.00033 -0.00235 25 3PZ -0.00344 0.00018 0.00588 -0.00100 -0.00387 26 4 N 1S 0.00964 0.04443 0.00000 0.00000 -0.13118 27 2S -0.02121 -0.10991 0.00000 0.00000 0.19692 28 2PX 0.00000 0.00000 -0.02534 -0.07643 0.00000 29 2PY 0.00000 0.00000 -0.07643 0.02534 0.00000 30 2PZ 0.41876 0.35694 0.00000 0.00000 0.15917 31 3S -0.03647 -0.19413 0.00000 0.00000 1.83713 32 3PX 0.00000 0.00000 -0.00409 -0.04392 0.00001 33 3PY 0.00000 0.00000 -0.04392 0.00409 0.00000 34 3PZ 0.25425 0.22827 0.00000 0.00000 0.28636 35 4XX 0.00185 -0.00010 -0.00008 -0.00516 -0.04239 36 4YY 0.00185 -0.00010 0.00008 0.00516 -0.04239 37 4ZZ -0.00538 0.00821 0.00000 0.00000 -0.02723 38 4XY 0.00000 0.00000 0.00596 -0.00010 0.00000 39 4XZ 0.00000 0.00000 -0.00628 -0.01654 0.00000 40 4YZ 0.00000 0.00000 -0.01654 0.00628 0.00000 41 5 H 1S 0.06875 0.03552 -0.01288 -0.06747 -0.06297 42 2S 0.03411 0.05514 -0.02359 -0.06043 -0.86356 43 3PX -0.00631 -0.00243 -0.00037 0.00129 -0.01243 44 3PY 0.00134 0.00045 -0.00188 -0.00030 0.00261 45 3PZ 0.00940 0.00968 -0.00007 -0.00343 -0.00174 46 6 H 1S 0.06875 0.03552 -0.05199 0.04489 -0.06297 47 2S 0.03411 0.05514 -0.04054 0.05065 -0.86355 48 3PX 0.00199 0.00082 -0.00124 -0.00137 0.00395 49 3PY -0.00614 -0.00233 0.00079 -0.00117 -0.01207 50 3PZ 0.00940 0.00968 -0.00293 0.00178 -0.00174 51 7 H 1S 0.06874 0.03552 0.06487 0.02258 -0.06297 52 2S 0.03411 0.05514 0.06414 0.00978 -0.86355 53 3PX 0.00432 0.00160 0.00150 -0.00080 0.00848 54 3PY 0.00479 0.00188 0.00021 0.00157 0.00946 55 3PZ 0.00940 0.00968 0.00301 0.00165 -0.00174 56 8 H 1S -0.09387 0.14558 -0.09440 0.25470 0.02095 57 2S -0.06950 0.15159 -0.10836 0.28958 -0.10607 58 3PX 0.00530 -0.00486 0.00483 -0.00203 -0.00194 59 3PY -0.00477 0.00440 0.00293 0.00457 0.00134 60 3PZ -0.00344 0.00018 -0.00207 0.00559 -0.00387 11 12 13 14 15 V V V V V Eigenvalues -- 0.10421 0.10421 0.21535 0.23227 0.23227 1 1 B 1S 0.00000 0.00000 -0.04462 0.00000 -0.00001 2 2S 0.00000 0.00000 0.01696 -0.00001 0.00002 3 2PX -0.03263 -0.07292 0.00002 0.23498 -0.09535 4 2PY -0.07291 0.03263 -0.00001 0.09534 0.23500 5 2PZ 0.00000 0.00000 0.30446 -0.00004 0.00003 6 3S -0.00003 0.00000 0.35760 0.00010 0.00004 7 3PX -0.23474 -0.10757 0.00028 1.66719 -0.96613 8 3PY -0.10760 0.23470 -0.00006 0.96615 1.66717 9 3PZ -0.00001 -0.00001 1.65092 -0.00018 0.00015 10 4XX -0.00377 0.00430 0.01542 0.01600 0.00702 11 4YY 0.00377 -0.00430 0.01542 -0.01601 -0.00702 12 4ZZ 0.00000 0.00000 -0.00660 0.00000 0.00000 13 4XY -0.00497 -0.00436 0.00000 0.00811 -0.01848 14 4XZ 0.00065 -0.00491 0.00000 0.01504 -0.00339 15 4YZ -0.00491 -0.00065 0.00000 0.00339 0.01504 16 2 H 1S -0.01324 -0.01341 0.03002 0.11036 -0.02674 17 2S -0.25610 -0.12137 0.36550 1.88017 -0.36371 18 3PX 0.00059 -0.00081 -0.00414 0.00010 -0.00558 19 3PY 0.00031 0.00300 -0.00106 0.00306 0.01293 20 3PZ -0.00229 0.00126 0.01360 -0.00082 0.00018 21 3 H 1S 0.01824 -0.00476 0.03000 -0.07835 -0.08220 22 2S 0.23317 -0.16108 0.36526 -1.25522 -1.44647 23 3PX -0.00259 -0.00152 0.00115 0.01081 -0.00924 24 3PY 0.00103 -0.00017 0.00412 -0.00061 0.00221 25 3PZ 0.00005 -0.00261 0.01360 0.00056 0.00062 26 4 N 1S 0.00000 0.00000 0.02834 0.00000 0.00000 27 2S 0.00000 0.00000 -0.04396 0.00001 -0.00001 28 2PX 0.01567 -0.39211 -0.00002 -0.04783 0.13493 29 2PY -0.39211 -0.01567 -0.00001 -0.13495 -0.04782 30 2PZ 0.00000 0.00000 0.33627 -0.00003 0.00003 31 3S 0.00000 0.00001 -0.36468 0.00004 -0.00004 32 3PX 0.06553 -0.96872 -0.00005 -0.23654 0.28322 33 3PY -0.96872 -0.06553 -0.00001 -0.28323 -0.23654 34 3PZ -0.00001 0.00000 0.89139 -0.00008 0.00008 35 4XX -0.00839 0.01251 -0.00266 0.00125 0.01399 36 4YY 0.00839 -0.01251 -0.00265 -0.00125 -0.01399 37 4ZZ 0.00000 0.00000 0.03168 0.00000 0.00000 38 4XY -0.01444 -0.00969 0.00000 0.01615 -0.00144 39 4XZ 0.00376 0.00626 0.00000 -0.03440 0.01385 40 4YZ 0.00626 -0.00376 0.00000 -0.01385 -0.03440 41 5 H 1S -0.02793 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-0.00142 0.00000 0.00000 0.00000 28 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 2PY -0.00004 -0.00087 0.00000 0.00000 0.00000 30 2PZ -0.00008 -0.00266 0.00000 0.00000 0.00001 31 3S -0.00160 -0.00859 0.00000 -0.00001 0.00003 32 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 33 3PY -0.00076 -0.00265 0.00000 0.00000 -0.00001 34 3PZ -0.00188 -0.00933 0.00000 0.00003 0.00011 35 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 37 4ZZ 0.00002 0.00029 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 40 4YZ 0.00005 0.00038 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 42 2S 0.00005 0.00044 0.00000 0.00000 -0.00001 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00110 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00252 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00028 0.00000 0.00000 0.00000 52 2S 0.00033 0.00316 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S -0.00014 -0.00308 0.00001 0.00002 0.00000 57 2S -0.00318 -0.01378 0.00007 0.00016 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00003 0.00026 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.05938 27 2S -0.02607 0.39508 28 2PX 0.00000 0.00000 0.50872 29 2PY 0.00000 0.00000 0.00000 0.50872 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.61082 31 3S -0.03164 0.31750 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.13312 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.13312 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.19617 35 4XX -0.00065 -0.00523 0.00000 0.00000 0.00000 36 4YY -0.00065 -0.00523 0.00000 0.00000 0.00000 37 4ZZ -0.00065 -0.00625 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00193 0.02958 0.08647 0.00369 0.01089 42 2S 0.00003 -0.00198 0.02717 0.00106 0.00448 43 3PX -0.00040 0.00461 0.00275 0.00043 0.00150 44 3PY -0.00002 0.00020 0.00044 0.00159 0.00006 45 3PZ -0.00006 0.00078 0.00095 0.00004 0.00137 46 6 H 1S -0.00193 0.02958 0.00891 0.08125 0.01089 47 2S 0.00003 -0.00198 0.00293 0.02530 0.00448 48 3PX -0.00004 0.00047 0.00114 0.00095 0.00015 49 3PY -0.00037 0.00435 0.00096 0.00216 0.00141 50 3PZ -0.00006 0.00078 0.00010 0.00089 0.00137 51 7 H 1S -0.00193 0.02958 0.03987 0.05030 0.01089 52 2S 0.00003 -0.00198 0.01225 0.01598 0.00448 53 3PX -0.00018 0.00214 -0.00015 0.00270 0.00069 54 3PY -0.00023 0.00267 0.00268 -0.00002 0.00087 55 3PZ -0.00006 0.00078 0.00043 0.00056 0.00137 56 8 H 1S 0.00000 -0.00003 -0.00002 -0.00002 -0.00008 57 2S 0.00007 -0.00142 -0.00053 -0.00037 -0.00266 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 3S 0.44026 32 3PX 0.00000 0.12939 33 3PY 0.00000 0.00000 0.12939 34 3PZ 0.00000 0.00000 0.00000 0.23416 35 4XX -0.00516 0.00000 0.00000 0.00000 0.00068 36 4YY -0.00516 0.00000 0.00000 0.00000 -0.00003 37 4ZZ -0.00701 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.04157 0.07224 0.00292 0.01041 0.00232 42 2S -0.01065 0.03764 0.00133 0.00764 0.00177 43 3PX 0.00284 0.00009 0.00012 0.00048 -0.00001 44 3PY 0.00013 0.00013 0.00138 0.00002 -0.00002 45 3PZ 0.00064 0.00027 0.00001 0.00191 0.00000 46 6 H 1S 0.04157 0.00767 0.06750 0.01041 -0.00153 47 2S -0.01065 0.00425 0.03471 0.00764 -0.00139 48 3PX 0.00029 0.00114 0.00028 0.00005 0.00000 49 3PY 0.00267 0.00028 0.00002 0.00045 -0.00011 50 3PZ 0.00064 0.00003 0.00026 0.00191 -0.00002 51 7 H 1S 0.04157 0.03283 0.04233 0.01041 -0.00098 52 2S -0.01065 0.01656 0.02241 0.00764 -0.00024 53 3PX 0.00132 0.00016 0.00078 0.00022 0.00000 54 3PY 0.00164 0.00077 0.00000 0.00028 -0.00014 55 3PZ 0.00064 0.00013 0.00016 0.00191 -0.00002 56 8 H 1S -0.00160 -0.00058 -0.00014 -0.00188 0.00000 57 2S -0.00859 -0.00196 -0.00058 -0.00933 -0.00017 58 3PX -0.00001 0.00000 0.00000 0.00002 0.00000 59 3PY -0.00001 0.00000 0.00000 0.00001 0.00000 60 3PZ 0.00003 -0.00001 0.00000 0.00011 0.00000 36 37 38 39 40 36 4YY 0.00068 37 4ZZ 0.00009 0.00050 38 4XY 0.00000 0.00000 0.00051 39 4XZ 0.00000 0.00000 0.00000 0.00119 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00119 41 5 H 1S -0.00154 -0.00051 0.00039 0.00228 0.00010 42 2S -0.00158 0.00014 0.00005 0.00028 0.00001 43 3PX -0.00009 -0.00008 0.00000 0.00007 0.00001 44 3PY 0.00000 0.00000 -0.00011 0.00001 0.00005 45 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 46 6 H 1S 0.00175 -0.00051 0.00094 0.00024 0.00214 47 2S 0.00152 0.00014 0.00010 0.00003 0.00025 48 3PX -0.00005 -0.00001 -0.00008 0.00003 0.00003 49 3PY -0.00001 -0.00007 0.00001 0.00003 0.00006 50 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00002 51 7 H 1S -0.00040 -0.00051 0.00254 0.00105 0.00133 52 2S 0.00020 0.00014 0.00028 0.00012 0.00017 53 3PX -0.00013 -0.00004 0.00002 0.00000 0.00008 54 3PY 0.00000 -0.00004 0.00003 0.00007 0.00000 55 3PZ -0.00002 0.00001 0.00003 -0.00001 -0.00001 56 8 H 1S 0.00000 0.00002 0.00000 0.00003 0.00002 57 2S 0.00012 0.00029 0.00001 0.00022 0.00018 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21189 42 2S 0.06558 0.05865 43 3PX 0.00000 0.00000 0.00097 44 3PY 0.00000 0.00000 0.00000 0.00034 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 6 H 1S -0.00097 -0.00584 0.00007 0.00017 0.00000 47 2S -0.00642 -0.00760 -0.00009 0.00024 0.00000 48 3PX 0.00020 0.00027 0.00001 0.00001 0.00000 49 3PY 0.00004 -0.00011 0.00002 0.00001 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00097 -0.00642 0.00018 0.00006 0.00000 52 2S -0.00584 -0.00760 0.00004 0.00012 0.00000 53 3PX 0.00026 0.00024 0.00003 0.00000 0.00000 54 3PY -0.00002 -0.00009 0.00001 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00002 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00110 -0.00252 0.00000 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21189 47 2S 0.06558 0.05865 48 3PX 0.00000 0.00000 0.00038 49 3PY 0.00000 0.00000 0.00000 0.00093 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 51 7 H 1S -0.00097 -0.00584 0.00004 0.00020 0.00000 52 2S -0.00642 -0.00760 0.00008 0.00007 0.00000 53 3PX -0.00002 -0.00007 0.00000 0.00000 0.00000 54 3PY 0.00026 0.00023 0.00000 0.00003 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 57 2S 0.00028 0.00316 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21189 52 2S 0.06558 0.05865 53 3PX 0.00000 0.00000 0.00062 54 3PY 0.00000 0.00000 0.00000 0.00069 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 56 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 57 2S 0.00005 0.00044 0.00000 0.00000 -0.00003 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20854 57 2S 0.14883 0.24777 58 3PX 0.00000 0.00000 0.00016 59 3PY 0.00000 0.00000 0.00000 0.00015 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 B 1S 1.99140 2 2S 0.50783 3 2PX 0.61505 4 2PY 0.61505 5 2PZ 0.38127 6 3S 0.28705 7 3PX 0.28231 8 3PY 0.28231 9 3PZ 0.03011 10 4XX 0.00934 11 4YY 0.00934 12 4ZZ 0.01476 13 4XY 0.00882 14 4XZ 0.00477 15 4YZ 0.00477 16 2 H 1S 0.52902 17 2S 0.57388 18 3PX 0.00332 19 3PY 0.00151 20 3PZ 0.00126 21 3 H 1S 0.52902 22 2S 0.57388 23 3PX 0.00140 24 3PY 0.00344 25 3PZ 0.00126 26 4 N 1S 1.99163 27 2S 0.78485 28 2PX 0.82392 29 2PY 0.82392 30 2PZ 0.93759 31 3S 0.81352 32 3PX 0.42412 33 3PY 0.42412 34 3PZ 0.54625 35 4XX -0.01108 36 4YY -0.01108 37 4ZZ -0.01339 38 4XY 0.00475 39 4XZ 0.00805 40 4YZ 0.00805 41 5 H 1S 0.51464 42 2S 0.15137 43 3PX 0.01346 44 3PY 0.00477 45 3PZ 0.00697 46 6 H 1S 0.51464 47 2S 0.15137 48 3PX 0.00528 49 3PY 0.01295 50 3PZ 0.00697 51 7 H 1S 0.51464 52 2S 0.15137 53 3PX 0.00861 54 3PY 0.00963 55 3PZ 0.00697 56 8 H 1S 0.52902 57 2S 0.57388 58 3PX 0.00253 59 3PY 0.00230 60 3PZ 0.00126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.635179 0.422665 0.422665 0.203247 -0.020747 -0.020747 2 H 0.422665 0.754371 -0.019644 -0.028822 0.003755 0.000502 3 H 0.422665 -0.019644 0.754371 -0.028822 0.000502 -0.004191 4 N 0.203247 -0.028822 -0.028822 6.393449 0.348329 0.348329 5 H -0.020747 0.003755 0.000502 0.348329 0.403538 -0.019990 6 H -0.020747 0.000502 -0.004191 0.348329 -0.019990 0.403538 7 H -0.020747 -0.004191 0.003755 0.348329 -0.019990 -0.019990 8 H 0.422665 -0.019644 -0.019644 -0.028822 -0.004191 0.003755 7 8 1 B -0.020747 0.422665 2 H -0.004191 -0.019644 3 H 0.003755 -0.019644 4 N 0.348329 -0.028822 5 H -0.019990 -0.004191 6 H -0.019990 0.003755 7 H 0.403538 0.000502 8 H 0.000502 0.754371 Mulliken charges: 1 1 B -0.044183 2 H -0.108993 3 H -0.108993 4 N -0.555218 5 H 0.308794 6 H 0.308794 7 H 0.308794 8 H -0.108993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371163 4 N 0.371163 APT charges: 1 1 B 0.430669 2 H -0.223576 3 H -0.223583 4 N -0.364018 5 H 0.201351 6 H 0.201357 7 H 0.201353 8 H -0.223564 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.240054 4 N 0.240043 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3583 YY= -15.3583 ZZ= -16.3436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1964 YYY= 0.2429 ZZZ= 17.6993 XYY= -1.1964 XXY= -0.2429 XXZ= 7.9530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0234 XXXY= 0.0000 XXXZ= 0.7154 YYYX= 0.0000 YYYZ= 1.0172 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -1.0172 YYXZ= -0.7154 ZZXY= 0.0000 N-N= 4.175710008395D+01 E-N=-2.757196256704D+02 KE= 8.261187447654D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.414793 21.954248 2 O -6.653907 10.794287 3 O -0.965068 1.872069 4 O -0.565241 1.366163 5 O -0.565241 1.366164 6 O -0.514377 1.306596 7 O -0.358510 1.157560 8 O -0.257534 0.744425 9 O -0.257533 0.744425 10 V 0.031481 1.055389 11 V 0.104209 1.005724 12 V 0.104211 1.005736 13 V 0.215355 1.053983 14 V 0.232267 0.704386 15 V 0.232273 0.704390 16 V 0.268952 1.141955 17 V 0.457691 1.393242 18 V 0.457695 1.393231 19 V 0.479182 1.667356 20 V 0.665505 2.064881 21 V 0.674875 1.732001 22 V 0.674876 1.732000 23 V 0.806119 2.177905 24 V 0.808066 2.833548 25 V 0.808069 2.833550 26 V 0.885725 2.417466 27 V 0.945034 2.055206 28 V 0.945038 2.055204 29 V 1.054430 2.462321 30 V 1.169227 2.103922 31 V 1.169228 2.103922 32 V 1.469727 2.574823 33 V 1.570711 2.545039 34 V 1.570711 2.545038 35 V 1.705039 2.951382 36 V 1.840009 2.837715 37 V 1.840010 2.837714 38 V 2.002204 2.917141 39 V 2.105570 2.790469 40 V 2.201903 3.438428 41 V 2.201904 3.438428 42 V 2.264704 3.087758 43 V 2.264705 3.087758 44 V 2.326785 3.726267 45 V 2.503969 3.412181 46 V 2.503970 3.412182 47 V 2.580229 3.343460 48 V 2.702612 3.716681 49 V 2.741090 3.582148 50 V 2.741091 3.582148 51 V 2.969653 4.033399 52 V 2.969653 4.033399 53 V 3.111500 4.488923 54 V 3.221350 5.746129 55 V 3.278964 4.775777 56 V 3.278965 4.775779 57 V 3.418446 5.276060 58 V 3.418447 5.276059 59 V 3.637546 7.849478 60 V 4.153329 9.205456 Total kinetic energy from orbitals= 8.261187447654D+01 Exact polarizability: 22.676 0.001 22.676 0.000 0.000 21.617 Approx polarizability: 29.244 0.000 29.244 0.000 0.000 24.897 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99938 -6.56046 2 B 1 S Val( 2S) 0.80754 0.09209 3 B 1 S Ryd( 3S) 0.00026 0.84711 4 B 1 S Ryd( 4S) 0.00002 3.49818 5 B 1 px Val( 2p) 0.98105 0.12208 6 B 1 px Ryd( 3p) 0.00145 0.44633 7 B 1 py Val( 2p) 0.98105 0.12208 8 B 1 py Ryd( 3p) 0.00145 0.44633 9 B 1 pz Val( 2p) 0.46321 0.12337 10 B 1 pz Ryd( 3p) 0.00244 0.48553 11 B 1 dxy Ryd( 3d) 0.00085 1.96557 12 B 1 dxz Ryd( 3d) 0.00013 1.83293 13 B 1 dyz Ryd( 3d) 0.00013 1.83293 14 B 1 dx2y2 Ryd( 3d) 0.00085 1.96557 15 B 1 dz2 Ryd( 3d) 0.00152 1.95899 16 H 2 S Val( 1S) 1.04657 0.06850 17 H 2 S Ryd( 2S) 0.00012 0.80959 18 H 2 px Ryd( 2p) 0.00022 2.87351 19 H 2 py Ryd( 2p) 0.00004 2.41064 20 H 2 pz Ryd( 2p) 0.00012 2.40353 21 H 3 S Val( 1S) 1.04657 0.06850 22 H 3 S Ryd( 2S) 0.00012 0.80959 23 H 3 px Ryd( 2p) 0.00003 2.37891 24 H 3 py Ryd( 2p) 0.00023 2.90523 25 H 3 pz Ryd( 2p) 0.00012 2.40353 26 N 4 S Cor( 1S) 1.99969 -14.25195 27 N 4 S Val( 2S) 1.40694 -0.66891 28 N 4 S Ryd( 3S) 0.00087 1.41942 29 N 4 S Ryd( 4S) 0.00000 3.86531 30 N 4 px Val( 2p) 1.44955 -0.28449 31 N 4 px Ryd( 3p) 0.00039 0.78055 32 N 4 py Val( 2p) 1.44955 -0.28449 33 N 4 py Ryd( 3p) 0.00039 0.78055 34 N 4 pz Val( 2p) 1.62352 -0.30957 35 N 4 pz Ryd( 3p) 0.00278 0.77842 36 N 4 dxy Ryd( 3d) 0.00031 2.44334 37 N 4 dxz Ryd( 3d) 0.00100 2.15786 38 N 4 dyz Ryd( 3d) 0.00100 2.15786 39 N 4 dx2y2 Ryd( 3d) 0.00031 2.44334 40 N 4 dz2 Ryd( 3d) 0.00006 2.37402 41 H 5 S Val( 1S) 0.55835 0.11532 42 H 5 S Ryd( 2S) 0.00095 0.54011 43 H 5 px Ryd( 2p) 0.00053 2.93589 44 H 5 py Ryd( 2p) 0.00022 2.35080 45 H 5 pz Ryd( 2p) 0.00033 2.37619 46 H 6 S Val( 1S) 0.55835 0.11532 47 H 6 S Ryd( 2S) 0.00095 0.54011 48 H 6 px Ryd( 2p) 0.00023 2.38773 49 H 6 py Ryd( 2p) 0.00052 2.89896 50 H 6 pz Ryd( 2p) 0.00033 2.37620 51 H 7 S Val( 1S) 0.55835 0.11532 52 H 7 S Ryd( 2S) 0.00095 0.54011 53 H 7 px Ryd( 2p) 0.00036 2.60641 54 H 7 py Ryd( 2p) 0.00039 2.68027 55 H 7 pz Ryd( 2p) 0.00033 2.37620 56 H 8 S Val( 1S) 1.04657 0.06850 57 H 8 S Ryd( 2S) 0.00012 0.80959 58 H 8 px Ryd( 2p) 0.00014 2.67380 59 H 8 py Ryd( 2p) 0.00012 2.61035 60 H 8 pz Ryd( 2p) 0.00012 2.40353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.24131 1.99938 3.23285 0.00908 5.24131 H 2 -0.04707 0.00000 1.04657 0.00049 1.04707 H 3 -0.04707 0.00000 1.04657 0.00049 1.04707 N 4 -0.93636 1.99969 5.92957 0.00709 7.93636 H 5 0.43962 0.00000 0.55835 0.00203 0.56038 H 6 0.43962 0.00000 0.55835 0.00203 0.56038 H 7 0.43962 0.00000 0.55835 0.00203 0.56038 H 8 -0.04707 0.00000 1.04657 0.00049 1.04707 ======================================================================= * Total * 0.00000 3.99907 13.97717 0.02375 18.00000 Natural Population -------------------------------------------------------- Core 3.99907 ( 99.9769% of 4) Valence 13.97717 ( 99.8369% of 14) Natural Minimal Basis 17.97625 ( 99.8680% of 18) Natural Rydberg Basis 0.02375 ( 0.1320% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.81)2p( 2.43)3p( 0.01) H 2 1S( 1.05) H 3 1S( 1.05) N 4 [core]2S( 1.41)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 1.05) 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 17.95035 0.04965 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99907 ( 99.977% of 4) Valence Lewis 13.95127 ( 99.652% of 14) ================== ============================ Total Lewis 17.95035 ( 99.724% of 18) ----------------------------------------------------- Valence non-Lewis 0.03970 ( 0.221% of 18) Rydberg non-Lewis 0.00995 ( 0.055% of 18) ================== ============================ Total non-Lewis 0.04965 ( 0.276% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99124) BD ( 1) B 1 - H 2 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 -0.7759 0.0110 -0.2529 0.0037 -0.2474 -0.0209 0.0140 0.0050 0.0012 0.0194 -0.0139 ( 52.50%) 0.7246* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0141 0.0046 0.0102 2. (1.99124) BD ( 1) B 1 - H 3 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.1689 -0.0023 0.7984 -0.0113 -0.2474 -0.0209 0.0098 -0.0015 -0.0049 -0.0218 -0.0139 ( 52.50%) 0.7246* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0030 -0.0145 0.0102 3. (1.99226) BD ( 1) B 1 - N 4 ( 19.66%) 0.4434* B 1 s( 18.58%)p 4.37( 81.14%)d 0.02( 0.28%) 0.0000 -0.4304 0.0232 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8997 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0528 ( 80.34%) 0.8963* N 4 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0160 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0005 4. (1.99124) BD ( 1) B 1 - H 8 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.6070 -0.0087 -0.5455 0.0076 -0.2474 -0.0209 -0.0238 -0.0035 0.0037 0.0024 -0.0139 ( 52.50%) 0.7246* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0111 0.0099 0.0102 5. (1.99510) BD ( 1) N 4 - H 5 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 0.7995 0.0114 -0.1638 -0.0029 0.3434 0.0070 -0.0044 0.0170 -0.0034 0.0108 -0.0033 ( 27.71%) 0.5264* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 -0.0302 0.0066 -0.0031 6. (1.99510) BD ( 1) N 4 - H 6 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 -0.2579 -0.0032 0.7743 0.0113 0.3434 0.0070 -0.0072 -0.0055 0.0164 -0.0092 -0.0033 ( 27.71%) 0.5264* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 0.0094 -0.0294 -0.0031 7. (1.99510) BD ( 1) N 4 - H 7 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 0.5416 0.0082 0.6105 0.0084 -0.3434 -0.0070 -0.0116 0.0114 0.0130 0.0016 0.0033 ( 27.71%) 0.5264* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 -0.0208 -0.0229 0.0031 8. (1.99938) CR ( 1) B 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99969) CR ( 1) N 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00140) RY*( 1) B 1 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.9609 0.0017 -0.0003 0.0000 0.0000 0.0159 0.2625 0.0062 0.0845 0.0000 11. (0.00140) RY*( 2) B 1 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0003 0.0171 0.9609 0.0000 0.0000 -0.0845 -0.0062 0.2625 0.0159 0.0000 12. (0.00098) RY*( 3) B 1 s( 3.79%)p24.10( 91.40%)d 1.27( 4.80%) 0.0000 -0.0121 0.1521 -0.1211 0.0000 0.0000 0.0000 0.0000 0.0691 -0.9536 0.0000 0.0000 0.0000 0.0000 -0.2191 13. (0.00002) RY*( 4) B 1 s( 97.86%)p 0.01( 1.27%)d 0.01( 0.88%) 14. (0.00000) RY*( 5) B 1 s( 97.86%)p 0.02( 2.11%)d 0.00( 0.03%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 6.95%)d13.38( 93.05%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 6.85%)d13.60( 93.15%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 19. (0.00000) RY*(10) B 1 s( 0.45%)p12.41( 5.59%)d99.99( 93.96%) 20. (0.00012) RY*( 1) H 2 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 0.0278 -0.0016 0.0231 21. (0.00002) RY*( 2) H 2 s( 0.01%)p99.99( 99.99%) 22. (0.00001) RY*( 3) H 2 s( 0.09%)p99.99( 99.91%) 23. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00012) RY*( 1) H 3 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 -0.0153 -0.0233 0.0231 25. (0.00002) RY*( 2) H 3 s( 0.01%)p99.99( 99.99%) 26. (0.00001) RY*( 3) H 3 s( 0.09%)p99.99( 99.91%) 27. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00047) RY*( 1) N 4 s( 0.00%)p 1.00( 16.69%)d 4.99( 83.31%) 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.3675 0.0046 -0.1778 0.0000 0.0000 0.0575 0.8991 0.0059 0.1464 0.0000 29. (0.00047) RY*( 2) N 4 s( 0.00%)p 1.00( 16.69%)d 4.99( 83.31%) 0.0000 0.0000 0.0000 0.0000 -0.0046 0.1778 -0.0152 -0.3675 0.0000 0.0000 -0.1464 -0.0059 0.8991 0.0575 0.0000 30. (0.00023) RY*( 3) N 4 s( 71.70%)p 0.35( 25.30%)d 0.04( 3.00%) 0.0000 -0.0166 0.8445 -0.0594 0.0000 0.0000 0.0000 0.0000 0.0294 0.5021 0.0000 0.0000 0.0000 0.0000 -0.1731 31. (0.00004) RY*( 4) N 4 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 99.28%)p 0.01( 0.71%)d 0.00( 0.01%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 82.92%)d 0.21( 17.08%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 82.94%)d 0.21( 17.06%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 37. (0.00000) RY*(10) N 4 s( 2.59%)p 0.18( 0.48%)d37.47( 96.94%) 38. (0.00108) RY*( 1) H 5 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 -0.0521 0.0582 0.3716 39. (0.00022) RY*( 2) H 5 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 0.2569 0.6022 -0.7092 40. (0.00018) RY*( 3) H 5 s( 7.58%)p12.20( 92.42%) 0.0023 0.2752 -0.0427 -0.7728 -0.5702 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00108) RY*( 1) H 6 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 -0.0244 -0.0742 0.3716 43. (0.00022) RY*( 2) H 6 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 -0.6500 -0.0786 -0.7092 44. (0.00018) RY*( 3) H 6 s( 7.58%)p12.20( 92.42%) 0.0023 0.2752 0.6906 0.3495 -0.5702 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00108) RY*( 1) H 7 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 0.0764 0.0160 0.3716 47. (0.00022) RY*( 2) H 7 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 0.3931 -0.5236 -0.7092 48. (0.00018) RY*( 3) H 7 s( 7.58%)p12.20( 92.42%) 0.0023 0.2752 -0.6480 0.4234 -0.5702 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00012) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 -0.0125 0.0249 0.0231 51. (0.00001) RY*( 2) H 8 s( 0.03%)p99.99( 99.97%) 52. (0.00001) RY*( 3) H 8 s( 0.07%)p99.99( 99.93%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00322) BD*( 1) B 1 - H 2 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 -0.7759 0.0110 -0.2529 0.0037 -0.2474 -0.0209 0.0140 0.0050 0.0012 0.0194 -0.0139 ( 47.50%) -0.6892* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0141 0.0046 0.0102 55. (0.00322) BD*( 1) B 1 - H 3 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.1689 -0.0023 0.7984 -0.0113 -0.2474 -0.0209 0.0098 -0.0015 -0.0049 -0.0218 -0.0139 ( 47.50%) -0.6892* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0030 -0.0145 0.0102 56. (0.00479) BD*( 1) B 1 - N 4 ( 80.34%) 0.8963* B 1 s( 18.58%)p 4.37( 81.14%)d 0.02( 0.28%) 0.0000 -0.4304 0.0232 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8997 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0528 ( 19.66%) -0.4434* N 4 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0160 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0005 57. (0.00322) BD*( 1) B 1 - H 8 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.6070 -0.0087 -0.5455 0.0076 -0.2474 -0.0209 -0.0238 -0.0035 0.0037 0.0024 -0.0139 ( 47.50%) -0.6892* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0111 0.0099 0.0102 58. (0.00842) BD*( 1) N 4 - H 5 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 -0.7995 -0.0114 0.1638 0.0029 -0.3434 -0.0070 0.0044 -0.0170 0.0034 -0.0108 0.0033 ( 72.29%) -0.8502* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 0.0302 -0.0066 0.0031 59. (0.00842) BD*( 1) N 4 - H 6 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 0.2579 0.0032 -0.7743 -0.0113 -0.3434 -0.0070 0.0072 0.0055 -0.0164 0.0092 0.0033 ( 72.29%) -0.8502* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 -0.0094 0.0294 0.0031 60. (0.00842) BD*( 1) N 4 - H 7 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 -0.5416 -0.0082 -0.6105 -0.0084 0.3434 0.0070 0.0116 -0.0114 -0.0130 -0.0016 -0.0033 ( 72.29%) -0.8502* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 0.0208 0.0229 -0.0031 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 - H 2 109.5 198.2 108.4 198.0 1.0 -- -- -- 2. BD ( 1) B 1 - H 3 109.5 78.2 108.4 78.0 1.0 -- -- -- 4. BD ( 1) B 1 - H 8 109.5 318.2 108.4 318.0 1.0 -- -- -- 5. BD ( 1) N 4 - H 5 70.5 348.2 67.1 348.4 3.5 -- -- -- 6. BD ( 1) N 4 - H 6 70.5 108.2 67.1 108.4 3.5 -- -- -- 7. BD ( 1) N 4 - H 7 70.5 228.2 67.1 228.4 3.5 -- -- -- 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) B 1 - H 2 / 58. BD*( 1) N 4 - H 5 1.99 0.78 0.035 2. BD ( 1) B 1 - H 3 / 60. BD*( 1) N 4 - H 7 1.99 0.78 0.035 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 46. RY*( 1) H 7 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 2.11 1.08 0.043 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 2.11 1.08 0.043 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 7 2.11 1.08 0.043 4. BD ( 1) B 1 - H 8 / 59. BD*( 1) N 4 - H 6 1.99 0.78 0.035 5. BD ( 1) N 4 - H 5 / 10. RY*( 1) B 1 0.71 1.23 0.026 5. BD ( 1) N 4 - H 5 / 54. BD*( 1) B 1 - H 2 0.56 1.22 0.023 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 5. BD ( 1) N 4 - H 5 / 57. BD*( 1) B 1 - H 8 0.68 1.22 0.026 6. BD ( 1) N 4 - H 6 / 11. RY*( 2) B 1 0.68 1.23 0.026 6. BD ( 1) N 4 - H 6 / 55. BD*( 1) B 1 - H 3 0.68 1.22 0.026 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 6. BD ( 1) N 4 - H 6 / 57. BD*( 1) B 1 - H 8 0.56 1.22 0.023 7. BD ( 1) N 4 - H 7 / 54. BD*( 1) B 1 - H 2 0.68 1.22 0.026 7. BD ( 1) N 4 - H 7 / 55. BD*( 1) B 1 - H 3 0.56 1.22 0.023 7. BD ( 1) N 4 - H 7 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.03 6.89 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 1.27 14.87 0.123 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 0.98 14.58 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99124 -0.33548 58(v) 2. BD ( 1) B 1 - H 3 1.99124 -0.33548 60(v) 3. BD ( 1) B 1 - N 4 1.99226 -0.63830 58(g),59(g),60(g),38(v) 42(v),46(v) 4. BD ( 1) B 1 - H 8 1.99124 -0.33548 59(v) 5. BD ( 1) N 4 - H 5 1.99510 -0.68849 56(g),10(v),57(v),54(v) 6. BD ( 1) N 4 - H 6 1.99510 -0.68849 56(g),55(v),11(v),57(v) 7. BD ( 1) N 4 - H 7 1.99510 -0.68849 56(g),54(v),55(v) 8. CR ( 1) B 1 1.99938 -6.56057 56(g) 9. CR ( 1) N 4 1.99969 -14.25192 12(v),56(g) 10. RY*( 1) B 1 0.00140 0.54322 11. RY*( 2) B 1 0.00140 0.54322 12. RY*( 3) B 1 0.00098 0.61646 13. RY*( 4) B 1 0.00002 0.80767 14. RY*( 5) B 1 0.00000 3.49201 15. RY*( 6) B 1 0.00000 1.94640 16. RY*( 7) B 1 0.00000 1.75422 17. RY*( 8) B 1 0.00000 1.75021 18. RY*( 9) B 1 0.00000 1.94248 19. RY*( 10) B 1 0.00000 1.84739 20. RY*( 1) H 2 0.00012 0.81839 21. RY*( 2) H 2 0.00002 2.35537 22. RY*( 3) H 2 0.00001 2.92066 23. RY*( 4) H 2 0.00001 2.40050 24. RY*( 1) H 3 0.00012 0.81839 25. RY*( 2) H 3 0.00002 2.35537 26. RY*( 3) H 3 0.00001 2.92065 27. RY*( 4) H 3 0.00001 2.40050 28. RY*( 1) N 4 0.00047 1.97019 29. RY*( 2) N 4 0.00047 1.97019 30. RY*( 3) N 4 0.00023 1.34901 31. RY*( 4) N 4 0.00004 0.87151 32. RY*( 5) N 4 0.00000 3.85527 33. RY*( 6) N 4 0.00000 2.38516 34. RY*( 7) N 4 0.00000 1.02051 35. RY*( 8) N 4 0.00000 1.02045 36. RY*( 9) N 4 0.00000 2.38511 37. RY*( 10) N 4 0.00000 2.36802 38. RY*( 1) H 5 0.00108 0.81087 39. RY*( 2) H 5 0.00022 2.18462 40. RY*( 3) H 5 0.00018 2.18439 41. RY*( 4) H 5 0.00001 3.01277 42. RY*( 1) H 6 0.00108 0.81088 43. RY*( 2) H 6 0.00022 2.18462 44. RY*( 3) H 6 0.00018 2.18439 45. RY*( 4) H 6 0.00001 3.01277 46. RY*( 1) H 7 0.00108 0.81088 47. RY*( 2) H 7 0.00022 2.18462 48. RY*( 3) H 7 0.00018 2.18439 49. RY*( 4) H 7 0.00001 3.01277 50. RY*( 1) H 8 0.00012 0.81839 51. RY*( 2) H 8 0.00001 2.67073 52. RY*( 3) H 8 0.00001 2.60530 53. RY*( 4) H 8 0.00001 2.40049 54. BD*( 1) B 1 - H 2 0.00322 0.53107 55. BD*( 1) B 1 - H 3 0.00322 0.53107 56. BD*( 1) B 1 - N 4 0.00479 0.32689 57. BD*( 1) B 1 - H 8 0.00322 0.53107 58. BD*( 1) N 4 - H 5 0.00842 0.44443 59. BD*( 1) N 4 - H 6 0.00842 0.44443 60. BD*( 1) N 4 - H 7 0.00842 0.44443 ------------------------------- Total Lewis 17.95035 ( 99.7241%) Valence non-Lewis 0.03970 ( 0.2206%) Rydberg non-Lewis 0.00995 ( 0.0553%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 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 --- -452.6336 -446.4752 -228.9233 -228.9220 -0.0084 0.0111 Low frequencies --- 0.0201 553.0734 553.0763 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.2429271 2.2430205 4.5145423 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 E E Frequencies -- -450.6492 551.9289 551.9319 Red. masses -- 1.0097 1.0495 1.0495 Frc consts -- 0.1208 0.1884 0.1884 IR Inten -- 0.5078 2.3018 2.3033 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.01 0.03 0.02 0.00 0.02 -0.03 0.00 2 1 -0.12 0.35 0.02 -0.12 -0.04 0.43 -0.05 0.17 0.02 3 1 0.37 -0.07 0.02 -0.16 -0.03 -0.23 -0.06 0.13 0.36 4 7 0.00 0.00 -0.01 0.05 0.01 0.00 0.01 -0.05 0.00 5 1 0.09 0.43 -0.01 -0.16 -0.05 0.55 -0.03 0.21 0.25 6 1 -0.42 -0.14 -0.01 -0.21 -0.05 -0.06 -0.03 0.16 -0.60 7 1 0.33 -0.29 -0.01 -0.18 -0.02 -0.49 -0.07 0.18 0.35 8 1 -0.25 -0.28 0.02 -0.15 -0.07 -0.20 -0.02 0.14 -0.38 4 5 6 A E E Frequencies -- 847.9395 1020.8365 1020.8390 Red. masses -- 4.4099 1.3956 1.3956 Frc consts -- 1.8681 0.8569 0.8569 IR Inten -- 4.3913 31.5795 31.5764 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.44 0.14 0.07 0.00 -0.07 0.14 0.00 2 1 0.05 -0.03 0.32 -0.05 -0.02 0.57 0.12 -0.26 -0.13 3 1 -0.05 -0.03 0.32 -0.25 0.00 -0.40 0.14 -0.06 -0.43 4 7 0.00 0.00 -0.34 -0.10 -0.04 0.00 0.04 -0.10 0.00 5 1 -0.01 -0.05 -0.35 0.06 0.05 -0.38 0.00 0.12 0.22 6 1 0.05 0.02 -0.35 0.13 0.03 -0.01 -0.01 0.05 -0.44 7 1 -0.04 0.03 -0.35 0.08 -0.01 0.38 -0.06 0.10 0.21 8 1 0.00 0.06 0.32 -0.17 -0.19 -0.18 -0.05 -0.14 0.56 7 8 9 E E A Frequencies -- 1181.8633 1181.8649 1182.2660 Red. masses -- 1.0411 1.0411 1.1608 Frc consts -- 0.8568 0.8568 0.9560 IR Inten -- 0.3552 0.3544 67.3940 Atom AN X Y Z X Y Z X Y Z 1 5 -0.05 0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.12 2 1 -0.04 -0.35 0.34 -0.26 0.58 0.13 -0.21 -0.08 0.53 3 1 0.69 -0.16 -0.06 -0.07 -0.15 -0.36 0.04 0.22 0.53 4 7 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.01 0.01 -0.06 0.00 0.00 0.01 -0.01 -0.01 0.01 6 1 0.00 0.00 0.02 -0.01 0.00 -0.06 0.01 -0.01 0.01 7 1 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.02 0.01 8 1 0.16 0.37 -0.29 0.47 0.38 0.23 0.17 -0.14 0.53 10 11 12 A E E Frequencies -- 1241.9915 1642.1156 1642.1172 Red. masses -- 1.1839 1.0544 1.0544 Frc consts -- 1.0760 1.6751 1.6751 IR Inten -- 151.8079 32.4450 32.4457 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 -0.01 0.00 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 3 1 0.00 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 4 7 0.00 0.00 0.12 0.00 -0.06 0.00 0.06 0.00 0.00 5 1 0.20 -0.04 -0.54 0.18 0.72 -0.06 0.11 -0.16 -0.28 6 1 -0.06 0.19 -0.54 0.28 -0.05 0.27 -0.66 -0.27 0.09 7 1 -0.13 -0.15 -0.54 -0.44 0.24 -0.22 -0.36 0.45 0.19 8 1 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 13 14 15 A E E Frequencies -- 2666.0776 2716.6202 2716.6215 Red. masses -- 1.0334 1.1137 1.1137 Frc consts -- 4.3280 4.8428 4.8428 IR Inten -- 86.1325 222.8006 222.7794 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.05 0.01 0.10 0.00 0.10 -0.01 0.00 2 1 0.52 0.17 0.19 -0.27 -0.07 -0.10 -0.68 -0.23 -0.25 3 1 -0.11 -0.53 0.19 -0.16 -0.74 0.27 -0.01 -0.12 0.04 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 1 -0.41 0.36 0.19 0.37 -0.31 -0.17 -0.44 0.41 0.21 16 17 18 A E E Frequencies -- 3667.6998 3801.0545 3801.0555 Red. masses -- 1.0257 1.0935 1.0935 Frc consts -- 8.1291 9.3083 9.3083 IR Inten -- 5.3910 43.5244 43.5244 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 7 0.00 0.00 -0.04 0.06 0.05 0.00 0.05 -0.06 0.00 5 1 0.54 -0.11 0.17 -0.44 0.10 -0.16 -0.61 0.12 -0.22 6 1 -0.17 0.52 0.17 0.11 -0.29 -0.11 -0.21 0.67 0.24 7 1 -0.37 -0.41 0.17 -0.51 -0.57 0.27 0.06 0.05 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.96072 95.42060 95.42060 X 0.00000 0.14142 0.98995 Y 0.00000 0.98995 -0.14142 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.77226 0.90771 0.90771 Rotational constants (GHZ): 78.60126 18.91354 18.91354 1 imaginary frequencies ignored. Zero-point vibrational energy 188022.0 (Joules/Mol) 44.93834 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 794.10 794.11 1219.99 1468.75 1468.76 (Kelvin) 1700.44 1700.44 1701.02 1786.95 2362.64 2362.64 3835.89 3908.61 3908.61 5277.00 5468.86 5468.86 Zero-point correction= 0.071614 (Hartree/Particle) Thermal correction to Energy= 0.075031 Thermal correction to Enthalpy= 0.075975 Thermal correction to Gibbs Free Energy= 0.049543 Sum of electronic and zero-point Energies= -83.145379 Sum of electronic and thermal Energies= -83.141963 Sum of electronic and thermal Enthalpies= -83.141018 Sum of electronic and thermal Free Energies= -83.167450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.082 10.440 55.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 17.792 Vibrational 45.305 4.478 1.605 Vibration 1 0.907 1.135 0.540 Vibration 2 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.162842D-22 -22.788232 -52.471844 Total V=0 0.141827D+11 10.151758 23.375286 Vib (Bot) 0.138728D-32 -32.857836 -75.657962 Vib (Bot) 1 0.283808D+00 -0.546975 -1.259457 Vib (Bot) 2 0.283806D+00 -0.546979 -1.259466 Vib (V=0) 0.120824D+01 0.082154 0.189167 Vib (V=0) 1 0.107493D+01 0.031381 0.072258 Vib (V=0) 2 0.107493D+01 0.031381 0.072256 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.172528D+04 3.236860 7.453146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.022210235 -0.002802305 0.014941753 2 1 -0.006020311 -0.014481818 0.004630331 3 1 0.008454224 0.001176108 -0.013948355 4 7 0.001337761 -0.000169043 0.000900109 5 1 -0.005424582 0.014213374 -0.004802766 6 1 -0.001560480 -0.006584318 -0.014447044 7 1 -0.014360921 -0.004935601 0.004889616 8 1 -0.004635927 0.013583603 0.007836357 ------------------------------------------------------------------- Cartesian Forces: Max 0.022210235 RMS 0.009774094 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 --- -0.00776 0.01343 0.01343 0.04846 0.05668 Eigenvalues --- 0.05668 0.08752 0.08752 0.11654 0.13522 Eigenvalues --- 0.13522 0.22984 0.42542 0.56748 0.56748 Eigenvalues --- 0.70011 1.06397 1.06397 Eigenvalue 1 is -7.76D-03 should be greater than 0.000000 Eigenvector: Y6 Y7 Y3 Z5 Z2 1 0.38272 -0.37540 -0.37273 0.35857 0.28841 X5 Z8 Z7 X8 Y8 1 -0.25545 -0.24758 -0.21446 0.21023 0.18417 Quadratic step=3.919D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.601D-03. Angle between NR and scaled steps= 15.63 degrees. Angle between quadratic step and forces= 38.05 degrees. ClnCor: largest displacement from symmetrization is 9.99D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.66D-15 for atom 7. TrRot= 0.015406 -0.001945 0.010364 -0.000141 0.000000 0.000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.47144 0.02221 0.00000 0.10753 0.12294 -2.34850 Y1 -0.05915 -0.00280 0.00000 -0.01357 -0.01551 -0.07466 Z1 1.73098 0.01494 0.00000 0.07234 0.08271 1.81369 X2 -2.59295 -0.00602 0.00000 -0.02887 -0.01346 -2.60641 Y2 -1.95754 -0.01448 0.00000 -0.11688 -0.11882 -2.07636 Z2 2.89447 0.00463 0.00000 -0.01781 -0.00745 2.88702 X3 -0.68284 0.00845 0.00000 0.04557 0.06098 -0.62186 Y3 -0.11595 0.00118 0.00000 0.06065 0.05871 -0.05724 Z3 0.40055 -0.01395 0.00000 -0.09516 -0.08480 0.31576 X4 -4.93532 0.00134 0.00000 -0.00589 0.00952 -4.92580 Y4 0.25173 -0.00017 0.00000 0.00074 -0.00120 0.25053 Z4 0.07344 0.00090 0.00000 -0.00396 0.00640 0.07984 X5 -5.31101 -0.00542 0.00000 -0.01820 -0.00280 -5.31381 Y5 2.08919 0.01421 0.00000 0.01930 0.01736 2.10655 Z5 -0.15816 -0.00480 0.00000 -0.09416 -0.08379 -0.24195 X6 -4.66466 -0.00156 0.00000 -0.07589 -0.06049 -4.72514 Y6 -0.55352 -0.00658 0.00000 -0.05737 -0.05931 -0.61283 Z6 -1.61458 -0.01445 0.00000 -0.02279 -0.01242 -1.62700 X7 -6.38970 -0.01436 0.00000 -0.07747 -0.06207 -6.45177 Y7 -0.58374 -0.00494 0.00000 0.05971 0.05777 -0.52598 Z7 0.94397 0.00489 0.00000 0.00152 0.01189 0.95585 X8 -2.29841 -0.00464 0.00000 -0.07002 -0.05462 -2.35303 Y8 1.66387 0.01358 0.00000 0.06295 0.06101 1.72488 Z8 3.13584 0.00784 0.00000 0.07710 0.08746 3.22330 Item Value Threshold Converged? Maximum Force 0.022210 0.000450 NO RMS Force 0.009774 0.000300 NO Maximum Displacement 0.122939 0.001800 NO RMS Displacement 0.060341 0.001200 NO Predicted change in Energy=-6.140989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AS11815|1 0-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||Title Card Required||0,1|B,-1.3078277804,-0.0312992318,0.9159962503| H,-1.37212981,-1.03588371,1.53168714|H,-0.3613426967,-0.0613557746,0.2 119631636|N,-2.6116568692,0.1332075897,0.0388604488|H,-2.81046461,1.10 555301,-0.08369514|H,-2.4684300981,-0.2929090526,-0.8543980276|H,-3.38 128418,-0.3089029472,0.499525275|H,-1.2162650627,0.8804822646,1.659414 5498||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2169932|RMSD=7.003e-00 9|RMSF=9.774e-003|ZeroPoint=0.0716138|Thermal=0.0750305|Dipole=-1.8682 583,0.235722,-1.2568489|DipoleDeriv=0.5544645,-0.0329189,0.1626341,-0. 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8868,0.00043835,-0.00046951,-0.00011437,0.01057431,0.16532872,-0.00905 687,-0.09672518,-0.10871176,0.00077624,0.00854554,0.00985871,0.0003693 6,-0.01166509,-0.00746635,-0.00419061,-0.00990895,-0.01259762,0.000879 00,-0.00116278,0.00064279,-0.00290418,0.00006831,-0.00047258,0.0001110 7,0.00006503,-0.00083019,0.01401615,0.11078375,0.11957631||-0.02221024 ,0.00280230,-0.01494175,0.00602031,0.01448182,-0.00463033,-0.00845422, -0.00117611,0.01394835,-0.00133776,0.00016904,-0.00090011,0.00542458,- 0.01421337,0.00480277,0.00156048,0.00658432,0.01444704,0.01436092,0.00 493560,-0.00488962,0.00463593,-0.01358360,-0.00783636|||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:52:58 2018.