Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.33833 -0.89482 -0.79473 H -3.33831 0.61839 0.07892 H -3.33831 0.61839 -1.66838 H -5.59164 1.12282 -0.79454 H -5.59165 -0.39022 -1.66848 H -5.59165 -0.39056 0.07882 N -3.69498 0.11399 -0.79473 B -5.23498 0.11401 -0.79473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4713 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9889 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0111 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9889 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 59.9889 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 179.9889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0111 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.0111 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 59.9889 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 179.9889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.338327 -0.894821 -0.794731 2 1 0 -3.338308 0.618387 0.078921 3 1 0 -3.338308 0.618387 -1.668382 4 1 0 -5.591635 1.122818 -0.794535 5 1 0 -5.591654 -0.390221 -1.668480 6 1 0 -5.591654 -0.390560 0.078823 7 7 0 -3.694981 0.113989 -0.794731 8 5 0 -5.234981 0.114008 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 3.024610 2.468776 2.468915 0.000000 5 H 2.468915 3.024610 2.468776 1.747303 0.000000 6 H 2.468777 2.468915 3.024610 1.747303 1.747303 7 N 1.070000 1.070000 1.070000 2.148263 2.148263 8 B 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 N 2.148263 0.000000 8 B 1.070000 1.540000 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 1 0 -0.788588 -0.629141 1.041111 2 1 0 -0.150558 0.997507 1.041111 3 1 0 0.939146 -0.368367 1.041111 4 1 0 0.788466 0.629294 -1.212222 5 1 0 0.150751 -0.997478 -1.212222 6 1 0 -0.939217 0.368185 -1.212222 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231854 19.8877523 19.8877523 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 42.3267008457 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= 4.95D-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) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (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) = -83.1815790114 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0056 ********************************************************************** 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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22698 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49302 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00145 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08957 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 1 1 H 1S 0.00027 0.00023 0.12575 -0.09211 -0.25061 2 2S -0.00036 0.00154 0.01402 -0.05499 -0.14963 3 3PX 0.00001 0.00011 0.01334 0.00333 -0.01053 4 3PY 0.00001 0.00009 0.01064 -0.01036 -0.00361 5 3PZ -0.00001 -0.00028 -0.00528 0.00225 0.00612 6 2 H 1S 0.00027 0.00023 0.12575 -0.17098 0.20508 7 2S -0.00036 0.00154 0.01402 -0.10209 0.12244 8 3PX 0.00000 0.00002 0.00255 0.00716 0.00814 9 3PY -0.00002 -0.00014 -0.01687 0.00831 -0.00745 10 3PZ -0.00001 -0.00028 -0.00528 0.00418 -0.00501 11 3 H 1S 0.00027 0.00023 0.12575 0.26309 0.04554 12 2S -0.00036 0.00154 0.01402 0.15708 0.02719 13 3PX -0.00002 -0.00014 -0.01588 -0.01092 0.00213 14 3PY 0.00001 0.00005 0.00623 0.00230 0.01064 15 3PZ -0.00001 -0.00028 -0.00528 -0.00642 -0.00111 16 4 H 1S 0.00002 0.00008 0.01212 0.00970 0.02639 17 2S 0.00008 0.00670 0.01202 0.00850 0.02315 18 3PX 0.00000 -0.00087 -0.00137 0.00036 -0.00125 19 3PY 0.00000 -0.00070 -0.00110 -0.00119 -0.00045 20 3PZ -0.00003 0.00037 0.00118 0.00017 0.00046 21 5 H 1S 0.00002 0.00008 0.01212 0.01801 -0.02159 22 2S 0.00008 0.00670 0.01202 0.01579 -0.01894 23 3PX 0.00000 -0.00017 -0.00026 0.00081 0.00093 24 3PY 0.00000 0.00110 0.00174 0.00099 -0.00090 25 3PZ -0.00003 0.00037 0.00118 0.00031 -0.00038 26 6 H 1S 0.00002 0.00008 0.01212 -0.02771 -0.00480 27 2S 0.00008 0.00670 0.01202 -0.02430 -0.00421 28 3PX 0.00000 0.00104 0.00163 -0.00131 0.00023 29 3PY 0.00000 -0.00041 -0.00064 0.00029 0.00121 30 3PZ -0.00003 0.00037 0.00118 -0.00048 -0.00008 31 7 N 1S 0.99268 -0.00014 -0.20506 0.00000 0.00000 32 2S 0.03457 0.00008 0.43459 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.41643 0.25256 34 2PY 0.00000 0.00000 0.00000 -0.25256 0.41643 35 2PZ 0.00073 0.00036 0.03897 0.00000 0.00000 36 3S 0.00429 0.00056 0.44518 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.22094 0.13400 38 3PY 0.00000 0.00000 0.00000 -0.13400 0.22094 39 3PZ -0.00025 -0.00126 0.01715 0.00000 0.00000 40 4XX -0.00831 -0.00018 -0.00737 0.00980 -0.00637 41 4YY -0.00831 -0.00018 -0.00737 -0.00980 0.00637 42 4ZZ -0.00848 -0.00019 -0.00853 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00735 -0.01131 44 4XZ 0.00000 0.00000 0.00000 0.01261 0.00765 45 4YZ 0.00000 0.00000 0.00000 -0.00765 0.01261 46 8 B 1S -0.00001 0.99224 -0.04050 0.00000 0.00000 47 2S -0.00008 0.05995 0.05104 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.05607 0.03400 49 2PY 0.00000 0.00000 0.00000 -0.03400 0.05606 50 2PZ 0.00037 0.00220 0.06014 0.00000 0.00000 51 3S -0.00072 -0.03032 -0.02888 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00248 -0.00150 53 3PY 0.00000 0.00000 0.00000 0.00151 -0.00248 54 3PZ -0.00021 0.00022 -0.00954 0.00000 0.00000 55 4XX -0.00002 -0.01112 -0.00558 -0.00068 0.00044 56 4YY -0.00002 -0.01112 -0.00558 0.00068 -0.00044 57 4ZZ 0.00048 -0.01034 0.01779 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00051 0.00079 59 4XZ 0.00000 0.00000 0.00000 0.00845 0.00512 60 4YZ 0.00000 0.00000 0.00000 -0.00512 0.00845 6 7 8 9 10 O O O O V Eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 0.01545 1 1 H 1S 0.06964 0.04358 0.00985 0.08064 -0.08848 2 2S 0.03786 0.06531 0.01165 0.09541 -0.81061 3 3PX 0.00487 0.00207 -0.00073 0.00161 0.00915 4 3PY 0.00389 0.00165 0.00129 0.00106 0.00730 5 3PZ 0.00772 0.00982 0.00035 0.00287 -0.00076 6 2 H 1S 0.06964 0.04358 0.06491 -0.04885 -0.08848 7 2S 0.03786 0.06531 0.07681 -0.05779 -0.81060 8 3PX 0.00093 0.00040 -0.00065 -0.00134 0.00175 9 3PY -0.00617 -0.00262 -0.00166 0.00097 -0.01157 10 3PZ 0.00772 0.00982 0.00231 -0.00174 -0.00076 11 3 H 1S 0.06964 0.04358 -0.07476 -0.03179 -0.08847 12 2S 0.03786 0.06531 -0.08845 -0.03762 -0.81058 13 3PX -0.00581 -0.00246 0.00187 0.00021 -0.01089 14 3PY 0.00228 0.00097 -0.00011 -0.00154 0.00427 15 3PZ 0.00772 0.00982 -0.00266 -0.00113 -0.00076 16 4 H 1S -0.11280 0.14351 0.03354 0.27510 0.02296 17 2S -0.07859 0.14725 0.03481 0.28546 -0.12745 18 3PX 0.00699 -0.00608 0.00370 -0.00543 -0.00158 19 3PY 0.00558 -0.00485 -0.00586 -0.00326 -0.00126 20 3PZ -0.00371 0.00016 0.00081 0.00666 -0.00333 21 5 H 1S -0.11280 0.14351 0.22147 -0.16660 0.02296 22 2S -0.07859 0.14725 0.22980 -0.17287 -0.12744 23 3PX 0.00134 -0.00116 0.00337 0.00605 -0.00030 24 3PY -0.00884 0.00769 0.00562 -0.00293 0.00200 25 3PZ -0.00371 0.00016 0.00536 -0.00403 -0.00333 26 6 H 1S -0.11280 0.14351 -0.25501 -0.10850 0.02296 27 2S -0.07859 0.14725 -0.26462 -0.11258 -0.12744 28 3PX -0.00832 0.00724 -0.00641 0.00002 0.00188 29 3PY 0.00326 -0.00284 -0.00040 0.00685 -0.00074 30 3PZ -0.00371 0.00016 -0.00617 -0.00263 -0.00333 31 7 N 1S 0.00227 0.04598 0.00000 0.00000 -0.13062 32 2S -0.00321 -0.11696 0.00000 0.00000 0.21155 33 2PX 0.00000 0.00000 -0.05910 -0.05798 0.00000 34 2PY 0.00000 0.00000 0.05798 -0.05910 0.00000 35 2PZ 0.39250 0.38571 0.00000 0.00000 0.18971 36 3S -0.00656 -0.17815 0.00000 0.00000 1.62025 37 3PX 0.00000 0.00000 -0.02803 -0.02750 -0.00001 38 3PY 0.00000 0.00000 0.02750 -0.02804 0.00000 39 3PZ 0.23626 0.23298 0.00000 0.00000 0.32129 40 4XX 0.00275 0.00028 -0.00636 0.00229 -0.03888 41 4YY 0.00275 0.00029 0.00636 -0.00229 -0.03888 42 4ZZ -0.00684 0.00768 0.00000 0.00000 -0.02256 43 4XY 0.00000 0.00000 0.00264 0.00735 0.00000 44 4XZ 0.00000 0.00000 -0.01340 -0.01315 0.00000 45 4YZ 0.00000 0.00000 0.01315 -0.01340 0.00000 46 8 B 1S 0.17499 -0.08944 0.00000 0.00000 -0.01448 47 2S -0.23905 0.14432 0.00000 0.00000 0.01408 48 2PX 0.00000 0.00000 0.28231 0.27697 0.00000 49 2PY 0.00000 0.00000 -0.27698 0.28231 0.00000 50 2PZ -0.06324 -0.27796 0.00000 0.00000 -0.09057 51 3S -0.12077 0.05494 0.00000 0.00000 0.30221 52 3PX 0.00000 0.00000 0.12387 0.12153 0.00000 53 3PY 0.00000 0.00000 -0.12153 0.12387 0.00000 54 3PZ -0.01359 -0.04096 0.00000 0.00000 -0.18703 55 4XX 0.00586 0.01747 -0.01892 0.00680 -0.00327 56 4YY 0.00586 0.01747 0.01892 -0.00680 -0.00327 57 4ZZ -0.00917 -0.03217 0.00000 0.00000 -0.00116 58 4XY 0.00000 0.00000 0.00785 0.02185 0.00000 59 4XZ 0.00000 0.00000 -0.00664 -0.00651 0.00000 60 4YZ 0.00000 0.00000 0.00651 -0.00664 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.08762 0.08762 0.22698 0.25742 0.25742 1 1 H 1S 0.15252 -0.02028 -0.04756 0.01691 -0.06681 2 2S 1.41206 -0.18777 -0.42274 0.03808 -0.14989 3 3PX -0.00601 -0.00500 0.00105 0.00016 0.00099 4 3PY -0.00324 0.00770 0.00084 -0.00066 0.00059 5 3PZ 0.00611 -0.00081 0.00127 0.00609 -0.02405 6 2 H 1S -0.09382 -0.12194 -0.04756 -0.06631 0.01876 7 2S -0.86866 -1.12899 -0.42275 -0.14884 0.04198 8 3PX 0.00784 -0.00475 0.00020 0.00034 0.00056 9 3PY -0.00300 -0.00615 -0.00133 -0.00110 0.00041 10 3PZ -0.00376 -0.00488 0.00127 -0.02387 0.00675 11 3 H 1S -0.05869 0.14222 -0.04756 0.04941 0.04805 12 2S -0.54342 1.31678 -0.42274 0.11078 0.10791 13 3PX 0.00070 0.00712 -0.00125 0.00062 0.00093 14 3PY 0.00887 0.00098 0.00049 -0.00072 0.00012 15 3PZ -0.00235 0.00569 0.00127 0.01778 0.01730 16 4 H 1S -0.01756 0.00233 0.03102 -0.02739 0.10817 17 2S 0.00006 -0.00011 0.47442 -0.58173 2.29727 18 3PX 0.00127 0.00112 0.00277 -0.00827 -0.00464 19 3PY 0.00067 -0.00171 0.00221 0.01161 0.00090 20 3PZ 0.00249 -0.00033 0.01415 -0.00059 0.00234 21 5 H 1S 0.01079 0.01404 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50 2PZ -0.00023 -0.00166 0.00000 0.00000 0.00000 51 3S -0.00004 0.00088 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00073 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00073 54 3PZ 0.00002 -0.00011 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00005 -0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 47 48 49 50 46 8 B 1S 2.04960 47 2S 0.00120 0.16834 48 2PX 0.00000 0.00000 0.32142 49 2PY 0.00000 0.00000 0.00000 0.32142 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.16976 51 3S -0.02185 0.05682 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08536 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08536 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01456 55 4XX -0.00207 0.00024 0.00000 0.00000 0.00000 56 4YY -0.00207 0.00024 0.00000 0.00000 0.00000 57 4ZZ -0.00177 -0.00313 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.03872 52 3PX 0.00000 0.06024 53 3PY 0.00000 0.00000 0.06024 54 3PZ 0.00000 0.00000 0.00000 0.00391 55 4XX 0.00095 0.00000 0.00000 0.00000 0.00180 56 4YY 0.00095 0.00000 0.00000 0.00000 0.00006 57 4ZZ -0.00108 0.00000 0.00000 0.00000 -0.00040 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00040 0.00309 58 4XY 0.00000 0.00000 0.00108 59 4XZ 0.00000 0.00000 0.00000 0.00037 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 H 1S 0.48545 2 2S 0.18906 3 3PX 0.00905 4 3PY 0.00693 5 3PZ 0.00577 6 2 H 1S 0.48545 7 2S 0.18906 8 3PX 0.00344 9 3PY 0.01253 10 3PZ 0.00577 11 3 H 1S 0.48545 12 2S 0.18906 13 3PX 0.01148 14 3PY 0.00450 15 3PZ 0.00577 16 4 H 1S 0.56172 17 2S 0.53053 18 3PX 0.00363 19 3PY 0.00304 20 3PZ 0.00156 21 5 H 1S 0.56172 22 2S 0.53053 23 3PX 0.00206 24 3PY 0.00461 25 3PZ 0.00156 26 6 H 1S 0.56172 27 2S 0.53053 28 3PX 0.00432 29 3PY 0.00236 30 3PZ 0.00156 31 7 N 1S 1.99169 32 2S 0.79364 33 2PX 0.78631 34 2PY 0.78631 35 2PZ 0.93206 36 3S 0.84647 37 3PX 0.44622 38 3PY 0.44622 39 3PZ 0.53325 40 4XX -0.00901 41 4YY -0.00901 42 4ZZ -0.01297 43 4XY 0.00451 44 4XZ 0.00810 45 4YZ 0.00810 46 8 B 1S 1.99120 47 2S 0.51254 48 2PX 0.67484 49 2PY 0.67484 50 2PZ 0.41199 51 3S 0.18482 52 3PX 0.26516 53 3PY 0.26516 54 3PZ 0.02853 55 4XX 0.00705 56 4YY 0.00705 57 4ZZ 0.01413 58 4XY 0.00934 59 4XZ 0.00561 60 4YZ 0.00561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435375 -0.021025 -0.021025 0.005235 -0.002695 -0.002697 2 H -0.021025 0.435375 -0.021025 -0.002697 0.005235 -0.002695 3 H -0.021025 -0.021025 0.435375 -0.002695 -0.002697 0.005235 4 H 0.005235 -0.002697 -0.002695 0.736468 -0.016947 -0.016947 5 H -0.002695 0.005235 -0.002697 -0.016947 0.736468 -0.016947 6 H -0.002697 -0.002695 0.005235 -0.016947 -0.016947 0.736468 7 N 0.332811 0.332811 0.332811 -0.029759 -0.029759 -0.029759 8 B -0.029716 -0.029716 -0.029716 0.427828 0.427828 0.427828 7 8 1 H 0.332811 -0.029716 2 H 0.332811 -0.029716 3 H 0.332811 -0.029716 4 H -0.029759 0.427828 5 H -0.029759 0.427828 6 H -0.029759 0.427828 7 N 6.407332 0.235406 8 B 0.235406 3.628125 Mulliken charges: 1 1 H 0.303738 2 H 0.303738 3 H 0.303738 4 H -0.100485 5 H -0.100485 6 H -0.100485 7 N -0.551894 8 B -0.057865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359321 8 B -0.359321 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7623 YYY= 1.5799 ZZZ= 14.8890 XYY= -0.7623 XXY= -1.5799 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3623 YYYY= -29.3623 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.4643 YYYX= 0.0000 YYYZ= 0.9631 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2496 YYZZ= -20.2496 XXYZ= -0.9631 YYXZ= -0.4643 ZZXY= 0.0000 N-N= 4.232670084570D+01 E-N=-2.770792058151D+02 KE= 8.271475087979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.423998 21.959026 2 O -6.612650 10.780882 3 O -0.933103 1.852765 4 O -0.537984 1.297340 5 O -0.537984 1.297342 6 O -0.516671 1.296470 7 O -0.363683 1.255969 8 O -0.262085 0.808791 9 O -0.262084 0.808790 10 V 0.015448 1.122444 11 V 0.087619 1.108365 12 V 0.087620 1.108367 13 V 0.226978 0.999916 14 V 0.257417 0.638129 15 V 0.257420 0.638134 16 V 0.309652 1.085202 17 V 0.444183 1.328618 18 V 0.444185 1.328614 19 V 0.493015 1.700344 20 V 0.660980 1.991601 21 V 0.682238 1.742056 22 V 0.682240 1.742052 23 V 0.767711 2.316294 24 V 0.775698 2.819985 25 V 0.775700 2.819980 26 V 0.872187 2.189026 27 V 1.001454 2.071844 28 V 1.001456 2.071844 29 V 1.181163 2.685484 30 V 1.195386 2.124997 31 V 1.195387 2.124997 32 V 1.457690 2.476974 33 V 1.588026 2.560855 34 V 1.588026 2.560855 35 V 1.786797 3.129583 36 V 1.969410 2.850130 37 V 1.997526 3.082951 38 V 1.997528 3.082949 39 V 2.089565 3.318788 40 V 2.089565 3.318787 41 V 2.139362 2.850133 42 V 2.290440 3.163325 43 V 2.290441 3.163325 44 V 2.349167 3.784813 45 V 2.498391 3.343610 46 V 2.498391 3.343611 47 V 2.614689 3.672283 48 V 2.710420 3.471538 49 V 2.825254 3.867935 50 V 2.825255 3.867935 51 V 2.972882 3.929307 52 V 2.972883 3.929310 53 V 3.042119 5.328042 54 V 3.297822 4.888556 55 V 3.297823 4.888555 56 V 3.361229 4.782363 57 V 3.582882 5.147981 58 V 3.582884 5.147981 59 V 3.660299 7.768856 60 V 4.107791 9.317477 Total kinetic energy from orbitals= 8.271475087979D+01 ******************************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 H 1 S Val( 1S) 0.54898 0.05434 2 H 1 S Ryd( 2S) 0.00156 0.59033 3 H 1 px Ryd( 2p) 0.00044 2.60927 4 H 1 py Ryd( 2p) 0.00034 2.48430 5 H 1 pz Ryd( 2p) 0.00030 2.33462 6 H 2 S Val( 1S) 0.54898 0.05434 7 H 2 S Ryd( 2S) 0.00156 0.59033 8 H 2 px Ryd( 2p) 0.00016 2.27801 9 H 2 py Ryd( 2p) 0.00062 2.81556 10 H 2 pz Ryd( 2p) 0.00030 2.33462 11 H 3 S Val( 1S) 0.54898 0.05434 12 H 3 S Ryd( 2S) 0.00156 0.59034 13 H 3 px Ryd( 2p) 0.00057 2.75307 14 H 3 py Ryd( 2p) 0.00022 2.34049 15 H 3 pz Ryd( 2p) 0.00030 2.33462 16 H 4 S Val( 1S) 1.03471 0.13338 17 H 4 S Ryd( 2S) 0.00016 0.84235 18 H 4 px Ryd( 2p) 0.00020 2.84827 19 H 4 py Ryd( 2p) 0.00014 2.70291 20 H 4 pz Ryd( 2p) 0.00014 2.49464 21 H 5 S Val( 1S) 1.03471 0.13338 22 H 5 S Ryd( 2S) 0.00016 0.84235 23 H 5 px Ryd( 2p) 0.00003 2.46247 24 H 5 py Ryd( 2p) 0.00031 3.08871 25 H 5 pz Ryd( 2p) 0.00014 2.49464 26 H 6 S Val( 1S) 1.03471 0.13338 27 H 6 S Ryd( 2S) 0.00016 0.84235 28 H 6 px Ryd( 2p) 0.00028 3.01603 29 H 6 py Ryd( 2p) 0.00006 2.53515 30 H 6 pz Ryd( 2p) 0.00014 2.49464 31 N 7 S Cor( 1S) 1.99967 -14.27252 32 N 7 S Val( 2S) 1.44541 -0.68750 33 N 7 S Ryd( 3S) 0.00035 1.47660 34 N 7 S Ryd( 4S) 0.00000 3.79999 35 N 7 px Val( 2p) 1.45154 -0.29383 36 N 7 px Ryd( 3p) 0.00011 0.79300 37 N 7 py Val( 2p) 1.45154 -0.29383 38 N 7 py Ryd( 3p) 0.00011 0.79300 39 N 7 pz Val( 2p) 1.61060 -0.30444 40 N 7 pz Ryd( 3p) 0.00126 0.78315 41 N 7 dxy Ryd( 3d) 0.00039 2.35702 42 N 7 dxz Ryd( 3d) 0.00096 2.12633 43 N 7 dyz Ryd( 3d) 0.00096 2.12633 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.35702 45 N 7 dz2 Ryd( 3d) 0.00008 2.38775 46 B 8 S Cor( 1S) 1.99919 -6.49279 47 B 8 S Val( 2S) 0.75388 0.21370 48 B 8 S Ryd( 3S) 0.00026 0.91239 49 B 8 S Ryd( 4S) 0.00003 3.30886 50 B 8 px Val( 2p) 1.01041 0.17504 51 B 8 px Ryd( 3p) 0.00163 0.43230 52 B 8 py Val( 2p) 1.01041 0.17504 53 B 8 py Ryd( 3p) 0.00163 0.43230 54 B 8 pz Val( 2p) 0.49273 0.15555 55 B 8 pz Ryd( 3p) 0.00237 0.47064 56 B 8 dxy Ryd( 3d) 0.00074 2.14318 57 B 8 dxz Ryd( 3d) 0.00013 1.94983 58 B 8 dyz Ryd( 3d) 0.00013 1.94983 59 B 8 dx2y2 Ryd( 3d) 0.00074 2.14318 60 B 8 dz2 Ryd( 3d) 0.00142 2.04909 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.44837 0.00000 0.54898 0.00264 0.55163 H 2 0.44837 0.00000 0.54898 0.00264 0.55163 H 3 0.44837 0.00000 0.54898 0.00264 0.55163 H 4 -0.03535 0.00000 1.03471 0.00064 1.03535 H 5 -0.03535 0.00000 1.03471 0.00064 1.03535 H 6 -0.03535 0.00000 1.03471 0.00064 1.03535 N 7 -0.96338 1.99967 5.95909 0.00462 7.96338 B 8 -0.27571 1.99919 3.26743 0.00909 5.27571 ======================================================================= * Total * 0.00000 3.99886 13.97759 0.02355 18.00000 Natural Population -------------------------------------------------------- Core 3.99886 ( 99.9714% of 4) Valence 13.97759 ( 99.8399% of 14) Natural Minimal Basis 17.97645 ( 99.8692% of 18) Natural Rydberg Basis 0.02355 ( 0.1308% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.55) H 2 1S( 0.55) H 3 1S( 0.55) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) N 7 [core]2S( 1.45)2p( 4.51) B 8 [core]2S( 0.75)2p( 2.51)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92955 0.07045 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99885 ( 99.971% of 4) Valence Lewis 13.93070 ( 99.505% of 14) ================== ============================ Total Lewis 17.92955 ( 99.609% of 18) ----------------------------------------------------- Valence non-Lewis 0.05890 ( 0.327% of 18) Rydberg non-Lewis 0.01154 ( 0.064% of 18) ================== ============================ Total non-Lewis 0.07045 ( 0.391% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99520) BD ( 1) H 1 - N 7 ( 27.08%) 0.5204* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0041 -0.0260 -0.0208 0.0039 ( 72.92%) 0.8539* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 -0.4515 0.0051 0.0002 0.6380 0.0049 0.5090 0.0039 -0.3597 -0.0060 -0.0126 0.0128 0.0102 -0.0029 0.0035 2. (1.99520) BD ( 1) H 2 - N 7 ( 27.08%) 0.5204* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0041 0.0050 -0.0329 -0.0039 ( 72.92%) 0.8539* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 0.4515 -0.0051 -0.0002 -0.1218 -0.0009 0.8071 0.0063 0.3597 0.0060 -0.0038 -0.0025 0.0162 -0.0123 -0.0035 3. (1.99520) BD ( 1) H 3 - N 7 ( 27.08%) 0.5204* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0041 -0.0310 0.0122 -0.0039 ( 72.92%) 0.8539* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 0.4515 -0.0051 -0.0002 0.7598 0.0059 -0.2980 -0.0023 0.3597 0.0060 -0.0088 0.0153 -0.0060 0.0095 -0.0035 4. (1.98358) BD ( 1) H 4 - B 8 ( 52.05%) 0.7214* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 -0.0134 -0.0107 0.0113 ( 47.95%) 0.6925* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) -0.0001 0.5226 0.0028 0.0001 0.6378 -0.0100 0.5091 -0.0080 -0.2440 -0.0219 0.0214 -0.0040 -0.0032 0.0049 -0.0129 5. (1.98358) BD ( 1) H 5 - B 8 ( 52.05%) 0.7214* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 -0.0026 0.0169 0.0113 ( 47.95%) 0.6925* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) -0.0001 0.5226 0.0028 0.0001 0.1219 -0.0019 -0.8069 0.0126 -0.2440 -0.0219 -0.0065 -0.0008 0.0051 -0.0210 -0.0129 6. (1.98358) BD ( 1) H 6 - B 8 ( 52.05%) 0.7214* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0159 -0.0062 0.0113 ( 47.95%) 0.6925* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) -0.0001 0.5226 0.0028 0.0001 -0.7598 0.0119 0.2978 -0.0047 -0.2440 -0.0219 -0.0149 0.0048 -0.0019 0.0161 -0.0129 7. (1.99438) BD ( 1) N 7 - B 8 ( 79.56%) 0.8920* N 7 s( 38.79%)p 1.58( 61.21%)d 0.00( 0.00%) -0.0001 -0.6227 -0.0103 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7819 -0.0257 0.0000 0.0000 0.0000 0.0000 -0.0023 ( 20.44%) 0.4521* B 8 s( 18.08%)p 4.52( 81.68%)d 0.01( 0.24%) 0.0000 -0.4246 0.0224 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.9027 -0.0440 0.0000 0.0000 0.0000 0.0000 -0.0492 8. (1.99967) CR ( 1) N 7 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 9. (1.99919) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (0.00168) RY*( 1) H 1 s( 92.32%)p 0.08( 7.68%) -0.0037 0.9608 -0.0297 -0.0237 -0.2744 11. (0.00018) RY*( 2) H 1 s( 7.66%)p12.06( 92.34%) -0.0002 0.2767 0.0661 0.0530 0.9572 12. (0.00015) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.6237 0.7817 -0.0002 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00168) RY*( 1) H 2 s( 92.32%)p 0.08( 7.68%) -0.0037 0.9608 -0.0057 0.0376 -0.2744 15. (0.00018) RY*( 2) H 2 s( 7.66%)p12.06( 92.34%) -0.0002 0.2767 0.0129 -0.0837 0.9572 16. (0.00015) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.9888 0.1493 -0.0002 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00168) RY*( 1) H 3 s( 92.32%)p 0.08( 7.68%) -0.0037 0.9608 0.0354 -0.0139 -0.2744 19. (0.00018) RY*( 2) H 3 s( 7.66%)p12.06( 92.34%) -0.0002 0.2767 -0.0789 0.0307 0.9572 20. (0.00015) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.3651 0.9310 0.0002 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00017) RY*( 1) H 4 s( 98.13%)p 0.02( 1.87%) -0.0002 0.9906 0.0679 0.0542 0.1055 23. (0.00001) RY*( 2) H 4 s( 0.49%)p99.99( 99.51%) 24. (0.00002) RY*( 3) H 4 s( 0.30%)p99.99( 99.70%) 25. (0.00001) RY*( 4) H 4 s( 1.12%)p87.91( 98.88%) 26. (0.00017) RY*( 1) H 5 s( 98.13%)p 0.02( 1.87%) -0.0002 0.9906 0.0130 -0.0860 0.1055 27. (0.00002) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 5 s( 0.79%)p99.99( 99.21%) 29. (0.00001) RY*( 4) H 5 s( 1.12%)p88.34( 98.88%) 30. (0.00017) RY*( 1) H 6 s( 98.13%)p 0.02( 1.87%) -0.0002 0.9906 -0.0809 0.0317 0.1055 31. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 6 s( 0.79%)p99.99( 99.21%) 33. (0.00001) RY*( 4) H 6 s( 1.12%)p88.21( 98.88%) 34. (0.00049) RY*( 1) N 7 s( 0.00%)p 1.00( 4.52%)d21.14( 95.48%) 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2114 0.0000 -0.0002 0.0000 0.0000 -0.2499 0.9369 0.0004 0.1205 0.0000 35. (0.00049) RY*( 2) N 7 s( 0.00%)p 1.00( 4.52%)d21.14( 95.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0216 -0.2114 0.0000 0.0000 -0.1205 -0.0004 0.9369 -0.2499 0.0000 36. (0.00011) RY*( 3) N 7 s( 23.63%)p 3.06( 72.39%)d 0.17( 3.98%) 0.0000 0.0201 0.4827 -0.0537 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.8508 0.0000 0.0000 0.0000 0.0000 -0.1995 37. (0.00006) RY*( 4) N 7 s( 61.05%)p 0.44( 27.09%)d 0.19( 11.86%) 38. (0.00000) RY*( 5) N 7 s( 98.84%)p 0.00( 0.44%)d 0.01( 0.71%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 95.16%)d 0.05( 4.84%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 95.16%)d 0.05( 4.84%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 43. (0.00000) RY*(10) N 7 s( 16.52%)p 0.00( 0.04%)d 5.05( 83.44%) 44. (0.00155) RY*( 1) B 8 s( 0.00%)p 1.00( 92.71%)d 0.08( 7.29%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.9626 0.0000 0.0000 0.0000 0.0000 -0.0970 0.2477 0.0000 0.0468 0.0000 45. (0.00155) RY*( 2) B 8 s( 0.00%)p 1.00( 92.71%)d 0.08( 7.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9626 0.0000 0.0000 -0.0468 0.0000 0.2477 -0.0970 0.0000 46. (0.00059) RY*( 3) B 8 s( 5.33%)p16.24( 86.60%)d 1.51( 8.07%) 0.0000 0.0139 -0.0868 0.2135 0.0000 0.0000 0.0000 0.0000 -0.0696 0.9280 0.0000 0.0000 0.0000 0.0000 0.2840 47. (0.00003) RY*( 4) B 8 s( 96.53%)p 0.00( 0.05%)d 0.04( 3.42%) 48. (0.00000) RY*( 5) B 8 s( 94.74%)p 0.05( 5.09%)d 0.00( 0.17%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.28%)d77.15( 98.72%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.09%)d15.42( 93.91%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.21%)d15.10( 93.79%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.16%)d85.29( 98.84%) 53. (0.00000) RY*(10) B 8 s( 3.37%)p 2.55( 8.58%)d26.16( 88.05%) 54. (0.01278) BD*( 1) H 1 - N 7 ( 72.92%) 0.8539* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0041 -0.0260 -0.0208 0.0039 ( 27.08%) -0.5204* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 -0.4515 0.0051 0.0002 0.6380 0.0049 0.5090 0.0039 -0.3597 -0.0060 -0.0126 0.0128 0.0102 -0.0029 0.0035 55. (0.01278) BD*( 1) H 2 - N 7 ( 72.92%) 0.8539* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0041 0.0050 -0.0329 -0.0039 ( 27.08%) -0.5204* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 0.4515 -0.0051 -0.0002 -0.1218 -0.0009 0.8071 0.0063 0.3597 0.0060 -0.0038 -0.0025 0.0162 -0.0123 -0.0035 56. (0.01278) BD*( 1) H 3 - N 7 ( 72.92%) 0.8539* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0041 -0.0310 0.0122 -0.0039 ( 27.08%) -0.5204* N 7 s( 20.39%)p 3.90( 79.57%)d 0.00( 0.04%) 0.0000 0.4515 -0.0051 -0.0002 0.7598 0.0059 -0.2980 -0.0023 0.3597 0.0060 -0.0088 0.0153 -0.0060 0.0095 -0.0035 57. (0.00578) BD*( 1) H 4 - B 8 ( 47.95%) 0.6925* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 0.0134 0.0107 -0.0113 ( 52.05%) -0.7214* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) 0.0001 -0.5226 -0.0028 -0.0001 -0.6378 0.0100 -0.5091 0.0080 0.2440 0.0219 -0.0214 0.0040 0.0032 -0.0049 0.0129 58. (0.00578) BD*( 1) H 5 - B 8 ( 47.95%) 0.6925* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 0.0026 -0.0169 -0.0113 ( 52.05%) -0.7214* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) 0.0001 -0.5226 -0.0028 -0.0001 -0.1219 0.0019 0.8069 -0.0126 0.2440 0.0219 0.0065 0.0008 -0.0051 0.0210 0.0129 59. (0.00578) BD*( 1) H 6 - B 8 ( 47.95%) 0.6925* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 -0.0159 0.0062 -0.0113 ( 52.05%) -0.7214* B 8 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) 0.0001 -0.5226 -0.0028 -0.0001 0.7598 -0.0119 -0.2978 0.0047 0.2440 0.0219 0.0149 -0.0048 0.0019 -0.0161 0.0129 60. (0.00322) BD*( 1) N 7 - B 8 ( 20.44%) 0.4521* N 7 s( 38.79%)p 1.58( 61.21%)d 0.00( 0.00%) 0.0001 0.6227 0.0103 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7819 0.0257 0.0000 0.0000 0.0000 0.0000 0.0023 ( 79.56%) -0.8920* B 8 s( 18.08%)p 4.52( 81.68%)d 0.01( 0.24%) 0.0000 0.4246 -0.0224 0.0008 0.0000 0.0000 0.0000 0.0000 0.9027 0.0440 0.0000 0.0000 0.0000 0.0000 0.0492 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) H 1 - N 7 109.5 38.6 -- -- -- 66.0 218.6 4.5 2. BD ( 1) H 2 - N 7 109.5 278.6 -- -- -- 66.0 98.6 4.5 3. BD ( 1) H 3 - N 7 109.5 158.6 -- -- -- 66.0 338.6 4.5 4. BD ( 1) H 4 - B 8 70.5 218.6 -- -- -- 108.3 38.6 1.2 5. BD ( 1) H 5 - B 8 70.5 98.6 -- -- -- 108.3 278.6 1.2 6. BD ( 1) H 6 - B 8 70.5 338.6 -- -- -- 108.3 158.6 1.2 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 7 / 57. BD*( 1) H 4 - B 8 0.94 1.34 0.032 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 1.02 1.04 0.029 2. BD ( 1) H 2 - N 7 / 45. RY*( 2) B 8 0.80 1.18 0.027 2. BD ( 1) H 2 - N 7 / 58. BD*( 1) H 5 - B 8 0.94 1.34 0.032 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 1.02 1.04 0.029 3. BD ( 1) H 3 - N 7 / 44. RY*( 1) B 8 0.71 1.18 0.026 3. BD ( 1) H 3 - N 7 / 59. BD*( 1) H 6 - B 8 0.94 1.34 0.032 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 1.02 1.04 0.029 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 3.08 0.68 0.041 4. BD ( 1) H 4 - B 8 / 58. BD*( 1) H 5 - B 8 1.53 1.04 0.036 4. BD ( 1) H 4 - B 8 / 59. BD*( 1) H 6 - B 8 1.53 1.04 0.036 5. BD ( 1) H 5 - B 8 / 55. BD*( 1) H 2 - N 7 3.08 0.68 0.041 5. BD ( 1) H 5 - B 8 / 57. BD*( 1) H 4 - B 8 1.53 1.04 0.036 5. BD ( 1) H 5 - B 8 / 59. BD*( 1) H 6 - B 8 1.53 1.04 0.036 6. BD ( 1) H 6 - B 8 / 56. BD*( 1) H 3 - N 7 3.08 0.68 0.041 6. BD ( 1) H 6 - B 8 / 57. BD*( 1) H 4 - B 8 1.53 1.04 0.036 6. BD ( 1) H 6 - B 8 / 58. BD*( 1) H 5 - B 8 1.53 1.04 0.036 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.69 1.38 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.69 1.38 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.69 1.38 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.27 0.99 0.032 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.27 0.99 0.032 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.27 0.99 0.032 8. CR ( 1) N 7 / 46. RY*( 3) B 8 1.05 15.02 0.112 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 1.15 14.66 0.116 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.19 6.88 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99520 -0.64800 60(g),57(v) 2. BD ( 1) H 2 - N 7 1.99520 -0.64800 60(g),58(v),45(v) 3. BD ( 1) H 3 - N 7 1.99520 -0.64800 60(g),59(v),44(v) 4. BD ( 1) H 4 - B 8 1.98358 -0.35019 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 8 1.98358 -0.35019 55(v),59(g),57(g) 6. BD ( 1) H 6 - B 8 1.98358 -0.35019 56(v),57(g),58(g) 7. BD ( 1) N 7 - B 8 1.99438 -0.65475 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99967 -14.27241 60(g),46(v) 9. CR ( 1) B 8 1.99919 -6.49299 60(g) 10. RY*( 1) H 1 0.00168 0.72982 11. RY*( 2) H 1 0.00018 2.15777 12. RY*( 3) H 1 0.00015 2.26547 13. RY*( 4) H 1 0.00001 2.85485 14. RY*( 1) H 2 0.00168 0.72982 15. RY*( 2) H 2 0.00018 2.15777 16. RY*( 3) H 2 0.00015 2.26547 17. RY*( 4) H 2 0.00001 2.85485 18. RY*( 1) H 3 0.00168 0.72982 19. RY*( 2) H 3 0.00018 2.15777 20. RY*( 3) H 3 0.00015 2.26547 21. RY*( 4) H 3 0.00001 2.85485 22. RY*( 1) H 4 0.00017 0.85722 23. RY*( 2) H 4 0.00001 2.85379 24. RY*( 3) H 4 0.00002 2.70628 25. RY*( 4) H 4 0.00001 2.46666 26. RY*( 1) H 5 0.00017 0.85722 27. RY*( 2) H 5 0.00002 2.44783 28. RY*( 3) H 5 0.00001 3.11078 29. RY*( 4) H 5 0.00001 2.46812 30. RY*( 1) H 6 0.00017 0.85722 31. RY*( 2) H 6 0.00002 2.44783 32. RY*( 3) H 6 0.00001 3.11121 33. RY*( 4) H 6 0.00001 2.46768 34. RY*( 1) N 7 0.00049 2.22288 35. RY*( 2) N 7 0.00049 2.22288 36. RY*( 3) N 7 0.00011 0.90819 37. RY*( 4) N 7 0.00006 1.39844 38. RY*( 5) N 7 0.00000 3.83429 39. RY*( 6) N 7 0.00000 2.19117 40. RY*( 7) N 7 0.00000 0.85749 41. RY*( 8) N 7 0.00000 0.85750 42. RY*( 9) N 7 0.00000 2.19115 43. RY*( 10) N 7 0.00000 2.30946 44. RY*( 1) B 8 0.00155 0.53126 45. RY*( 2) B 8 0.00155 0.53125 46. RY*( 3) B 8 0.00059 0.75010 47. RY*( 4) B 8 0.00003 0.85058 48. RY*( 5) B 8 0.00000 3.27331 49. RY*( 6) B 8 0.00000 2.11945 50. RY*( 7) B 8 0.00000 1.86825 51. RY*( 8) B 8 0.00000 1.87784 52. RY*( 9) B 8 0.00000 2.10988 53. RY*( 10) B 8 0.00000 1.83564 54. BD*( 1) H 1 - N 7 0.01278 0.33120 55. BD*( 1) H 2 - N 7 0.01278 0.33120 56. BD*( 1) H 3 - N 7 0.01278 0.33120 57. BD*( 1) H 4 - B 8 0.00578 0.68878 58. BD*( 1) H 5 - B 8 0.00578 0.68878 59. BD*( 1) H 6 - B 8 0.00578 0.68878 60. BD*( 1) N 7 - B 8 0.00322 0.38766 ------------------------------- Total Lewis 17.92955 ( 99.6086%) Valence non-Lewis 0.05890 ( 0.3272%) Rydberg non-Lewis 0.01154 ( 0.0641%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005951994 0.037226576 -0.000002903 2 1 -0.005952833 -0.018615691 -0.032237758 3 1 -0.005952640 -0.018610692 0.032240614 4 1 -0.022867714 0.085053291 0.000019612 5 1 -0.022869269 -0.042509389 -0.073667736 6 1 -0.022869473 -0.042543259 0.073648261 7 7 0.055600358 -0.000000669 -0.000000169 8 5 0.030863564 -0.000000167 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.085053291 RMS 0.036273668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087811754 RMS 0.032320063 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83640628D-02 EMin= 3.69149261D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06240851 RMS(Int)= 0.00097822 Iteration 2 RMS(Cart)= 0.00138415 RMS(Int)= 0.00017423 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017422 ClnCor: largest displacement from symmetrization is 1.28D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95941 R2 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95941 R3 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95941 R4 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R5 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R6 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 -0.00687 0.00000 -0.02239 -0.02263 1.88800 A2 1.91063 -0.00687 0.00000 -0.02239 -0.02263 1.88800 A3 1.91063 0.00687 0.00000 0.02239 0.02212 1.93276 A4 1.91063 -0.00687 0.00000 -0.02239 -0.02263 1.88800 A5 1.91063 0.00687 0.00000 0.02238 0.02212 1.93276 A6 1.91063 0.00687 0.00000 0.02239 0.02212 1.93276 A7 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A8 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A9 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 A10 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A11 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 A12 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 D1 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D2 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D3 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D4 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D5 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D6 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D7 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D8 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D9 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 Item Value Threshold Converged? Maximum Force 0.087812 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.155614 0.001800 NO RMS Displacement 0.062095 0.001200 NO Predicted change in Energy=-3.501677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.310171 -0.855703 -0.794731 2 1 0 -3.310153 0.598828 0.045043 3 1 0 -3.310153 0.598828 -1.634505 4 1 0 -5.617551 1.205166 -0.794519 5 1 0 -5.617571 -0.431380 -1.739803 6 1 0 -5.617571 -0.431747 0.150129 7 7 0 -3.677326 0.113989 -0.794731 8 5 0 -5.259351 0.114008 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.679548 0.000000 3 H 1.679548 1.679548 0.000000 4 H 3.093733 2.529149 2.529290 0.000000 5 H 2.529290 3.093733 2.529149 1.889932 0.000000 6 H 2.529149 2.529290 3.093733 1.889932 1.889932 7 N 1.036873 1.036873 1.036873 2.226015 2.226015 8 B 2.177073 2.177073 2.177073 1.148447 1.148447 6 7 8 6 H 0.000000 7 N 2.226015 0.000000 8 B 1.148447 1.582026 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 1 0 -0.969687 0.000012 1.068797 2 1 0 0.484854 0.839768 1.068797 3 1 0 0.484833 -0.839780 1.068797 4 1 0 1.091153 0.000199 -1.238609 5 1 0 -0.545405 -0.945065 -1.238609 6 1 0 -0.545748 0.944867 -1.238609 7 7 0 0.000000 0.000000 0.701630 8 5 0 0.000000 0.000000 -0.880395 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4415232 18.9027496 18.9027496 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 41.5283825700 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= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943848 0.000000 0.000000 0.330381 Ang= 38.58 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) 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. 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) = -83.2161209112 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002829958 0.014204891 -0.000000151 2 1 -0.002830031 -0.007102451 -0.012301524 3 1 -0.002830030 -0.007102188 0.012301675 4 1 -0.005482999 0.032007737 0.000005795 5 1 -0.005483735 -0.015998804 -0.027722343 6 1 -0.005483733 -0.016008840 0.027716549 7 7 0.028808404 -0.000000303 -0.000000002 8 5 -0.003867917 -0.000000041 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032007737 RMS 0.013901314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032121242 RMS 0.012422410 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27657 0.37127 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38488 RFO step: Lambda=-1.65134729D-03 EMin= 3.69149261D-03 Quartic linear search produced a step of 0.80904. Iteration 1 RMS(Cart)= 0.05502877 RMS(Int)= 0.00232210 Iteration 2 RMS(Cart)= 0.00288952 RMS(Int)= 0.00097317 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00097314 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097314 ClnCor: largest displacement from symmetrization is 5.60D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95941 -0.01429 -0.05065 -0.00072 -0.05137 1.90804 R2 1.95941 -0.01429 -0.05065 -0.00072 -0.05137 1.90804 R3 1.95941 -0.01429 -0.05065 -0.00072 -0.05137 1.90804 R4 2.17025 0.03212 0.11994 -0.00656 0.11337 2.28362 R5 2.17025 0.03212 0.11994 -0.00656 0.11337 2.28362 R6 2.17025 0.03212 0.11994 -0.00656 0.11337 2.28362 R7 2.98960 0.02032 0.06425 0.04077 0.10502 3.09462 A1 1.88800 -0.00233 -0.01831 -0.00036 -0.01901 1.86898 A2 1.88800 -0.00233 -0.01831 -0.00036 -0.01901 1.86898 A3 1.93276 0.00223 0.01790 0.00035 0.01788 1.95064 A4 1.88800 -0.00233 -0.01831 -0.00036 -0.01901 1.86898 A5 1.93276 0.00223 0.01790 0.00035 0.01788 1.95064 A6 1.93276 0.00223 0.01790 0.00035 0.01788 1.95064 A7 1.93271 0.00517 0.01786 0.03338 0.04897 1.98168 A8 1.93271 0.00517 0.01786 0.03338 0.04897 1.98168 A9 1.88800 -0.00544 -0.01831 -0.03511 -0.05528 1.83272 A10 1.93271 0.00517 0.01786 0.03338 0.04897 1.98168 A11 1.88800 -0.00544 -0.01831 -0.03511 -0.05528 1.83272 A12 1.88800 -0.00544 -0.01831 -0.03511 -0.05528 1.83272 D1 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D2 -1.04739 0.00000 0.00000 0.00006 0.00006 -1.04733 D3 1.04700 0.00000 0.00000 0.00006 0.00006 1.04706 D4 1.04700 0.00000 0.00000 0.00006 0.00006 1.04706 D5 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D6 -1.04739 0.00000 0.00000 0.00006 0.00006 -1.04733 D7 -1.04739 0.00000 0.00000 0.00006 0.00006 -1.04733 D8 1.04700 0.00000 0.00000 0.00006 0.00006 1.04706 D9 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 Item Value Threshold Converged? Maximum Force 0.032121 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.143754 0.001800 NO RMS Displacement 0.054702 0.001200 NO Predicted change in Energy=-6.140196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.294869 -0.823737 -0.794764 2 1 0 -3.294852 0.582816 0.017376 3 1 0 -3.294852 0.582873 -1.606805 4 1 0 -5.619727 1.281237 -0.794534 5 1 0 -5.619749 -0.469429 -1.805675 6 1 0 -5.619749 -0.469769 0.216017 7 7 0 -3.669225 0.113989 -0.794731 8 5 0 -5.306826 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624181 0.000000 3 H 1.624181 1.624181 0.000000 4 H 3.136221 2.559694 2.559793 0.000000 5 H 2.559793 3.136221 2.559694 2.021691 0.000000 6 H 2.559694 2.559793 3.136221 2.021691 2.021691 7 N 1.009689 1.009689 1.009689 2.273088 2.273088 8 B 2.219761 2.219761 2.219761 1.208440 1.208440 6 7 8 6 H 0.000000 7 N 2.273088 0.000000 8 B 1.208440 1.637602 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 1 0 -0.937721 -0.000022 1.091948 2 1 0 0.468842 0.812101 1.091948 3 1 0 0.468879 -0.812079 1.091948 4 1 0 1.167224 0.000182 -1.232936 5 1 0 -0.583454 -1.010937 -1.232936 6 1 0 -0.583770 1.010755 -1.232936 7 7 0 0.000000 0.000000 0.717581 8 5 0 0.000000 0.000000 -0.920021 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5636135 17.9780099 17.9780099 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 40.8585463515 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= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) 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. 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) = -83.2242425200 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001674873 -0.008416976 -0.000000847 2 1 0.001675275 0.004207794 0.007289937 3 1 0.001675274 0.004209261 -0.007289090 4 1 -0.000278720 0.000845418 0.000001142 5 1 -0.000278839 -0.000421757 -0.000733029 6 1 -0.000278840 -0.000423735 0.000731888 7 7 0.001504935 -0.000000003 -0.000000001 8 5 -0.005693958 -0.000000002 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416976 RMS 0.003278882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008438356 RMS 0.003110999 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2655D-01 Trust test= 1.32D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06614 0.06614 Eigenvalues --- 0.14719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16194 0.23384 0.34136 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42302 RFO step: Lambda=-7.37343891D-04 EMin= 3.69149265D-03 Quartic linear search produced a step of -0.02993. Iteration 1 RMS(Cart)= 0.00987485 RMS(Int)= 0.00006168 Iteration 2 RMS(Cart)= 0.00005606 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 ClnCor: largest displacement from symmetrization is 2.68D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90804 0.00844 0.00154 0.01839 0.01993 1.92797 R2 1.90804 0.00844 0.00154 0.01839 0.01993 1.92797 R3 1.90804 0.00844 0.00154 0.01839 0.01993 1.92797 R4 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R5 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R6 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R7 3.09462 0.00653 -0.00314 0.02817 0.02503 3.11965 A1 1.86898 0.00149 0.00057 0.00763 0.00818 1.87716 A2 1.86898 0.00149 0.00057 0.00763 0.00818 1.87716 A3 1.95064 -0.00138 -0.00054 -0.00706 -0.00762 1.94302 A4 1.86898 0.00149 0.00057 0.00763 0.00818 1.87716 A5 1.95064 -0.00138 -0.00054 -0.00706 -0.00762 1.94302 A6 1.95064 -0.00138 -0.00054 -0.00706 -0.00762 1.94302 A7 1.98168 -0.00006 -0.00147 0.00202 0.00062 1.98230 A8 1.98168 -0.00006 -0.00147 0.00202 0.00062 1.98230 A9 1.83272 0.00007 0.00165 -0.00247 -0.00076 1.83196 A10 1.98168 -0.00006 -0.00147 0.00202 0.00062 1.98230 A11 1.83272 0.00007 0.00165 -0.00247 -0.00076 1.83196 A12 1.83272 0.00007 0.00165 -0.00247 -0.00076 1.83196 D1 3.14146 0.00000 0.00000 -0.00002 -0.00003 3.14143 D2 -1.04733 0.00000 0.00000 -0.00003 -0.00003 -1.04736 D3 1.04706 0.00000 0.00000 -0.00002 -0.00003 1.04704 D4 1.04706 0.00000 0.00000 -0.00002 -0.00003 1.04704 D5 3.14146 0.00000 0.00000 -0.00002 -0.00003 3.14143 D6 -1.04733 0.00000 0.00000 -0.00002 -0.00003 -1.04736 D7 -1.04733 0.00000 0.00000 -0.00003 -0.00003 -1.04736 D8 1.04706 0.00000 0.00000 -0.00003 -0.00003 1.04704 D9 3.14146 0.00000 0.00000 -0.00002 -0.00003 3.14143 Item Value Threshold Converged? Maximum Force 0.008438 0.000450 NO RMS Force 0.003111 0.000300 NO Maximum Displacement 0.023904 0.001800 NO RMS Displacement 0.009860 0.001200 NO Predicted change in Energy=-3.781105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.290305 -0.836386 -0.794750 2 1 0 -3.290287 0.589153 0.028323 3 1 0 -3.290287 0.589185 -1.617766 4 1 0 -5.625132 1.284944 -0.794521 5 1 0 -5.625154 -0.471272 -1.808892 6 1 0 -5.625154 -0.471634 0.219221 7 7 0 -3.661342 0.113989 -0.794731 8 5 0 -5.312189 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646090 0.000000 3 H 1.646090 1.646090 0.000000 4 H 3.154594 2.571517 2.571636 0.000000 5 H 2.571636 3.154594 2.571517 2.028113 0.000000 6 H 2.571517 2.571636 3.154594 2.028113 2.028113 7 N 1.020236 1.020236 1.020236 2.286397 2.286397 8 B 2.234114 2.234114 2.234114 1.212033 1.212033 6 7 8 6 H 0.000000 7 N 2.286397 0.000000 8 B 1.212033 1.650847 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 1 0 -0.950370 -0.000007 1.095077 2 1 0 0.475179 0.823048 1.095077 3 1 0 0.475191 -0.823041 1.095077 4 1 0 1.170931 0.000195 -1.239777 5 1 0 -0.585297 -1.014154 -1.239777 6 1 0 -0.585634 1.013959 -1.239777 7 7 0 0.000000 0.000000 0.724028 8 5 0 0.000000 0.000000 -0.926819 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4964124 17.7322833 17.7322833 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 40.5589751123 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= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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. 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) = -83.2246211928 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000753854 0.000912154 -0.000000249 2 1 -0.000753649 -0.000456213 -0.000789608 3 1 -0.000753649 -0.000455781 0.000789857 4 1 0.000416556 -0.000691502 0.000000949 5 1 0.000416478 0.000346528 0.000598058 6 1 0.000416477 0.000344886 -0.000599006 7 7 0.005319202 -0.000000059 -0.000000001 8 5 -0.004307560 -0.000000013 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319202 RMS 0.001486083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058050 RMS 0.000759059 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-04 DEPred=-3.78D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.3901D+00 1.4493D-01 Trust test= 1.00D+00 RLast= 4.83D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05466 0.05466 0.06621 0.06621 Eigenvalues --- 0.13616 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20746 0.35575 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50035 RFO step: Lambda=-5.97828967D-05 EMin= 3.69149212D-03 Quartic linear search produced a step of 0.01544. Iteration 1 RMS(Cart)= 0.00210117 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 2.43D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92622 R2 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92622 R3 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92622 R4 2.29041 -0.00078 0.00010 -0.00041 -0.00030 2.29011 R5 2.29041 -0.00078 0.00010 -0.00041 -0.00030 2.29011 R6 2.29041 -0.00078 0.00010 -0.00041 -0.00030 2.29011 R7 3.11965 0.00306 0.00039 0.01394 0.01432 3.13397 A1 1.87716 0.00036 0.00013 0.00270 0.00283 1.87999 A2 1.87716 0.00036 0.00013 0.00270 0.00283 1.87999 A3 1.94302 -0.00033 -0.00012 -0.00254 -0.00266 1.94036 A4 1.87716 0.00036 0.00013 0.00270 0.00283 1.87999 A5 1.94302 -0.00033 -0.00012 -0.00254 -0.00266 1.94036 A6 1.94302 -0.00033 -0.00012 -0.00254 -0.00266 1.94036 A7 1.98230 0.00025 0.00001 0.00202 0.00203 1.98433 A8 1.98230 0.00025 0.00001 0.00202 0.00203 1.98433 A9 1.83196 -0.00031 -0.00001 -0.00248 -0.00249 1.82947 A10 1.98230 0.00025 0.00001 0.00202 0.00203 1.98433 A11 1.83196 -0.00031 -0.00001 -0.00248 -0.00249 1.82947 A12 1.83196 -0.00031 -0.00001 -0.00248 -0.00249 1.82947 D1 3.14143 0.00000 0.00000 -0.00006 -0.00006 3.14137 D2 -1.04736 0.00000 0.00000 -0.00006 -0.00006 -1.04742 D3 1.04704 0.00000 0.00000 -0.00006 -0.00006 1.04697 D4 1.04704 0.00000 0.00000 -0.00006 -0.00006 1.04697 D5 3.14143 0.00000 0.00000 -0.00006 -0.00006 3.14137 D6 -1.04736 0.00000 0.00000 -0.00006 -0.00006 -1.04742 D7 -1.04736 0.00000 0.00000 -0.00006 -0.00006 -1.04742 D8 1.04704 0.00000 0.00000 -0.00006 -0.00006 1.04697 D9 3.14143 0.00000 0.00000 -0.00006 -0.00006 3.14137 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.007233 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-2.992924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.289415 -0.836509 -0.794713 2 1 0 -3.289397 0.589246 0.028411 3 1 0 -3.289397 0.589215 -1.617891 4 1 0 -5.625998 1.285565 -0.794492 5 1 0 -5.626019 -0.471556 -1.809444 6 1 0 -5.626019 -0.471970 0.219744 7 7 0 -3.657590 0.113988 -0.794731 8 5 0 -5.316016 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646302 0.000000 3 H 1.646302 1.646302 0.000000 4 H 3.156393 2.573273 2.573439 0.000000 5 H 2.573439 3.156393 2.573273 2.029188 0.000000 6 H 2.573273 2.573439 3.156393 2.029188 2.029188 7 N 1.019312 1.019312 1.019312 2.290681 2.290681 8 B 2.238436 2.238436 2.238436 1.211872 1.211872 6 7 8 6 H 0.000000 7 N 2.290681 0.000000 8 B 1.211872 1.658426 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 1 0 -0.950493 0.000029 1.095567 2 1 0 0.475272 0.823136 1.095567 3 1 0 0.475221 -0.823166 1.095567 4 1 0 1.171552 0.000224 -1.241042 5 1 0 -0.585582 -1.014706 -1.241042 6 1 0 -0.585971 1.014482 -1.241042 7 7 0 0.000000 0.000000 0.727380 8 5 0 0.000000 0.000000 -0.931046 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4419075 17.6272534 17.6272534 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 40.5008046829 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= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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. SCF Done: E(RB3LYP) = -83.2246669640 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000361898 0.000423194 -0.000000401 2 1 -0.000361694 -0.000211876 -0.000366083 3 1 -0.000361694 -0.000211180 0.000366484 4 1 0.000361893 -0.000726925 0.000000774 5 1 0.000361830 0.000364096 0.000628807 6 1 0.000361829 0.000362756 -0.000629580 7 7 0.002669265 -0.000000038 -0.000000001 8 5 -0.002669532 -0.000000027 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669532 RMS 0.000845529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583979 RMS 0.000449860 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.58D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.3901D+00 5.1158D-02 Trust test= 1.53D+00 RLast= 1.71D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08542 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19414 0.31645 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48754549D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13233 -1.13233 Iteration 1 RMS(Cart)= 0.00226938 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 2.46D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92452 R2 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92452 R3 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92452 R4 2.29011 -0.00080 -0.00034 -0.00257 -0.00291 2.28719 R5 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R6 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R7 3.13397 0.00158 0.01622 0.00020 0.01642 3.15039 A1 1.87999 0.00018 0.00320 0.00005 0.00325 1.88324 A2 1.87999 0.00018 0.00320 0.00005 0.00325 1.88324 A3 1.94036 -0.00017 -0.00301 -0.00005 -0.00307 1.93729 A4 1.87999 0.00018 0.00320 0.00005 0.00325 1.88324 A5 1.94036 -0.00017 -0.00301 -0.00005 -0.00307 1.93729 A6 1.94036 -0.00017 -0.00301 -0.00005 -0.00307 1.93729 A7 1.98433 0.00018 0.00230 0.00056 0.00285 1.98718 A8 1.98433 0.00018 0.00230 0.00056 0.00285 1.98718 A9 1.82947 -0.00023 -0.00282 -0.00070 -0.00353 1.82594 A10 1.98433 0.00018 0.00230 0.00057 0.00285 1.98718 A11 1.82947 -0.00023 -0.00282 -0.00070 -0.00353 1.82594 A12 1.82947 -0.00023 -0.00282 -0.00070 -0.00353 1.82594 D1 3.14137 0.00000 -0.00007 -0.00001 -0.00008 3.14129 D2 -1.04742 0.00000 -0.00007 -0.00001 -0.00008 -1.04750 D3 1.04697 0.00000 -0.00007 -0.00001 -0.00008 1.04689 D4 1.04697 0.00000 -0.00007 -0.00001 -0.00008 1.04689 D5 3.14137 0.00000 -0.00007 -0.00001 -0.00008 3.14129 D6 -1.04742 0.00000 -0.00007 -0.00001 -0.00008 -1.04750 D7 -1.04742 0.00000 -0.00007 -0.00001 -0.00008 -1.04750 D8 1.04697 0.00000 -0.00007 -0.00001 -0.00008 1.04689 D9 3.14137 0.00000 -0.00007 -0.00001 -0.00008 3.14129 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.009122 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-2.144269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.288798 -0.836792 -0.794665 2 1 0 -3.288780 0.589429 0.028632 3 1 0 -3.288780 0.589315 -1.618160 4 1 0 -5.626294 1.285161 -0.794453 5 1 0 -5.626315 -0.471320 -1.809114 6 1 0 -5.626315 -0.471802 0.219374 7 7 0 -3.653728 0.113988 -0.794731 8 5 0 -5.320843 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646793 1.646793 0.000000 4 H 3.156988 2.574001 2.574231 0.000000 5 H 2.574231 3.156988 2.574001 2.028488 0.000000 6 H 2.574001 2.574231 3.156988 2.028488 2.028488 7 N 1.018410 1.018410 1.018410 2.294049 2.294049 8 B 2.243487 2.243487 2.243487 1.210329 1.210329 6 7 8 6 H 0.000000 7 N 2.294049 0.000000 8 B 1.210329 1.667115 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 1 0 -0.950776 0.000078 1.095969 2 1 0 0.475455 0.823357 1.095969 3 1 0 0.475321 -0.823435 1.095969 4 1 0 1.171148 0.000264 -1.241553 5 1 0 -0.585346 -1.014376 -1.241553 6 1 0 -0.585802 1.014112 -1.241553 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4550824 17.5149360 17.5149360 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 40.4450286580 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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. SCF Done: E(RB3LYP) = -83.2246899680 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052779 -0.000014315 -0.000000544 2 1 0.000052977 0.000006744 0.000012876 3 1 0.000052977 0.000007686 -0.000012332 4 1 0.000082251 -0.000219000 0.000000659 5 1 0.000082205 0.000110050 0.000188977 6 1 0.000082204 0.000108910 -0.000189635 7 7 -0.000056214 -0.000000026 -0.000000001 8 5 -0.000349181 -0.000000048 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349181 RMS 0.000111430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232671 RMS 0.000082749 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3901D+00 6.1893D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05526 0.05526 0.06682 0.06682 Eigenvalues --- 0.08286 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19070 0.26637 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.91731173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36688 -0.71729 0.35041 Iteration 1 RMS(Cart)= 0.00036954 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 2.50D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R2 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R3 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R4 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R5 2.28719 -0.00023 -0.00096 -0.00005 -0.00102 2.28617 R6 2.28719 -0.00023 -0.00096 -0.00005 -0.00102 2.28617 R7 3.15039 0.00010 0.00101 0.00034 0.00135 3.15174 A1 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A2 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A3 1.93729 0.00004 -0.00020 0.00035 0.00015 1.93745 A4 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A5 1.93729 0.00004 -0.00020 0.00035 0.00015 1.93745 A6 1.93729 0.00004 -0.00020 0.00035 0.00015 1.93745 A7 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A8 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A9 1.82594 -0.00003 -0.00042 0.00003 -0.00039 1.82555 A10 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A11 1.82594 -0.00003 -0.00042 0.00003 -0.00039 1.82555 A12 1.82594 -0.00003 -0.00042 0.00003 -0.00039 1.82555 D1 3.14129 0.00000 -0.00001 0.00000 -0.00001 3.14128 D2 -1.04750 0.00000 -0.00001 0.00000 -0.00001 -1.04751 D3 1.04689 0.00000 -0.00001 0.00000 -0.00001 1.04688 D4 1.04689 0.00000 -0.00001 0.00000 -0.00001 1.04688 D5 3.14129 0.00000 -0.00001 0.00000 -0.00001 3.14128 D6 -1.04750 0.00000 -0.00001 0.00000 -0.00001 -1.04751 D7 -1.04750 0.00000 -0.00001 0.00000 -0.00001 -1.04751 D8 1.04689 0.00000 -0.00001 0.00000 -0.00001 1.04688 D9 3.14129 0.00000 -0.00001 0.00000 -0.00001 3.14128 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.027612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0184 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2103 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.2103 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2103 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6671 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 107.9016 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.9016 -DE/DX = 0.0 ! ! A3 A(1,7,8) 110.9986 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.9016 -DE/DX = 0.0 ! ! A5 A(2,7,8) 110.9986 -DE/DX = 0.0 ! ! A6 A(3,7,8) 110.9986 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.857 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.857 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6185 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.857 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6185 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.6185 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9824 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0176 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9824 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 59.9824 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 179.9824 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0176 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0176 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 59.9824 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 179.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.288798 -0.836792 -0.794665 2 1 0 -3.288780 0.589429 0.028632 3 1 0 -3.288780 0.589315 -1.618160 4 1 0 -5.626294 1.285161 -0.794453 5 1 0 -5.626315 -0.471320 -1.809114 6 1 0 -5.626315 -0.471802 0.219374 7 7 0 -3.653728 0.113988 -0.794731 8 5 0 -5.320843 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646793 1.646793 0.000000 4 H 3.156988 2.574001 2.574231 0.000000 5 H 2.574231 3.156988 2.574001 2.028488 0.000000 6 H 2.574001 2.574231 3.156988 2.028488 2.028488 7 N 1.018410 1.018410 1.018410 2.294049 2.294049 8 B 2.243487 2.243487 2.243487 1.210329 1.210329 6 7 8 6 H 0.000000 7 N 2.294049 0.000000 8 B 1.210329 1.667115 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 1 0 -0.950776 0.000078 1.095969 2 1 0 0.475455 0.823357 1.095969 3 1 0 0.475321 -0.823435 1.095969 4 1 0 1.171148 0.000264 -1.241553 5 1 0 -0.585346 -1.014376 -1.241553 6 1 0 -0.585802 1.014112 -1.241553 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4550824 17.5149360 17.5149360 ********************************************************************** 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) (E) (E) (A) (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) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41345 -6.67466 -0.94756 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76056 1.76056 2.00500 2.08662 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27055 2.27055 2.29472 Alpha virt. eigenvalues -- 2.44318 2.44318 2.44814 2.69137 2.69137 Alpha virt. eigenvalues -- 2.72388 2.90693 2.90693 3.03973 3.16391 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41345 -6.67466 -0.94756 -0.54805 -0.54805 1 1 H 1S 0.00022 0.00012 0.13831 -0.27404 0.00010 2 2S -0.00040 0.00134 0.01200 -0.15444 0.00006 3 3PX -0.00008 0.00013 0.01847 -0.00936 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00001 0.01217 5 3PZ 0.00003 -0.00023 -0.00528 0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13831 0.13711 0.23728 7 2S -0.00040 0.00134 0.01200 0.07727 0.13373 8 3PX 0.00004 -0.00007 -0.00923 0.00678 -0.00933 9 3PY 0.00007 -0.00011 -0.01599 -0.00933 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 -0.00327 -0.00566 11 3 H 1S 0.00022 0.00012 0.13831 0.13693 -0.23738 12 2S -0.00040 0.00134 0.01200 0.07717 -0.13378 13 3PX 0.00004 -0.00007 -0.00923 0.00679 0.00932 14 3PY -0.00007 0.00011 0.01599 0.00932 -0.00398 15 3PZ 0.00003 -0.00023 -0.00528 -0.00327 0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 0.02019 0.00000 17 2S 0.00008 0.00506 0.00792 0.01934 0.00000 18 3PX -0.00001 -0.00030 -0.00134 -0.00045 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01009 -0.01748 22 2S 0.00008 0.00506 0.00792 -0.00967 -0.01674 23 3PX 0.00001 0.00015 0.00067 0.00057 -0.00059 24 3PY 0.00001 0.00026 0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 -0.00030 -0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01009 0.01748 27 2S 0.00008 0.00506 0.00792 -0.00967 0.01675 28 3PX 0.00001 0.00015 0.00067 0.00057 0.00059 29 3PY -0.00001 -0.00026 -0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 -0.00030 0.00051 31 7 N 1S 0.99264 -0.00011 -0.20479 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49486 -0.00014 34 2PY 0.00000 0.00000 0.00000 0.00014 0.49486 35 2PZ 0.00085 0.00036 0.06375 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25308 -0.00007 38 3PY 0.00000 0.00000 0.00000 0.00007 0.25308 39 3PZ -0.00033 -0.00170 0.02079 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 -0.01243 0.00001 41 4YY -0.00828 -0.00020 -0.00879 0.01243 -0.00001 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00001 0.01436 44 4XZ 0.00000 0.00000 0.00000 0.01941 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.01941 46 8 B 1S -0.00001 0.99298 -0.02710 0.00000 0.00000 47 2S -0.00017 0.05630 0.03790 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04748 -0.00001 49 2PY 0.00000 0.00000 0.00000 0.00001 0.04748 50 2PZ 0.00021 0.00146 0.04164 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 0.00078 0.00000 56 4YY 0.00000 -0.00921 -0.00344 -0.00078 0.00000 57 4ZZ 0.00046 -0.00923 0.01348 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00732 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00732 6 7 8 9 10 O O O O V Eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 0.02815 1 1 H 1S 0.06604 0.04102 0.06630 0.00026 -0.06483 2 2S 0.03297 0.06119 0.06978 0.00028 -0.84329 3 3PX 0.00613 0.00293 0.00110 0.00000 0.01191 4 3PY 0.00000 0.00000 0.00001 -0.00172 0.00000 5 3PZ 0.00821 0.00995 0.00227 0.00001 -0.00240 6 2 H 1S 0.06604 0.04102 -0.03293 -0.05755 -0.06483 7 2S 0.03297 0.06119 -0.03465 -0.06057 -0.84330 8 3PX -0.00306 -0.00146 -0.00102 0.00122 -0.00596 9 3PY -0.00531 -0.00254 0.00122 0.00040 -0.01032 10 3PZ 0.00821 0.00995 -0.00113 -0.00197 -0.00240 11 3 H 1S 0.06604 0.04102 -0.03338 0.05729 -0.06483 12 2S 0.03297 0.06119 -0.03513 0.06029 -0.84330 13 3PX -0.00306 -0.00146 -0.00101 -0.00122 -0.00596 14 3PY 0.00531 0.00254 -0.00122 0.00039 0.01032 15 3PZ 0.00821 0.00995 -0.00114 0.00196 -0.00240 16 4 H 1S -0.10006 0.13732 0.27184 0.00114 0.01762 17 2S -0.07583 0.14683 0.31815 0.00133 -0.10509 18 3PX 0.00731 -0.00599 -0.00558 -0.00002 -0.00167 19 3PY 0.00000 0.00000 -0.00002 0.00542 0.00000 20 3PZ -0.00295 -0.00065 0.00496 0.00002 -0.00459 21 5 H 1S -0.10006 0.13733 -0.13493 -0.23599 0.01762 22 2S -0.07583 0.14683 -0.15792 -0.27619 -0.10509 23 3PX -0.00365 0.00299 0.00269 -0.00475 0.00084 24 3PY -0.00633 0.00519 -0.00475 -0.00285 0.00145 25 3PZ -0.00295 -0.00065 -0.00246 -0.00430 -0.00459 26 6 H 1S -0.10006 0.13733 -0.13691 0.23485 0.01762 27 2S -0.07583 0.14683 -0.16022 0.27486 -0.10509 28 3PX -0.00366 0.00300 0.00265 0.00477 0.00084 29 3PY 0.00633 -0.00519 0.00477 -0.00281 -0.00145 30 3PZ -0.00295 -0.00065 -0.00250 0.00428 -0.00459 31 7 N 1S 0.01258 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02570 -0.12052 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 -0.07196 -0.00028 0.00000 34 2PY 0.00000 0.00000 0.00028 -0.07196 0.00000 35 2PZ 0.39154 0.37978 0.00000 0.00000 0.16048 36 3S -0.05252 -0.22858 0.00000 0.00000 1.77380 37 3PX 0.00000 0.00000 -0.02338 -0.00008 0.00001 38 3PY 0.00000 0.00000 0.00008 -0.02338 0.00000 39 3PZ 0.24665 0.25574 0.00000 0.00000 0.30110 40 4XX 0.00144 -0.00033 0.00555 0.00002 -0.04115 41 4YY 0.00144 -0.00033 -0.00555 -0.00002 -0.04115 42 4ZZ -0.00295 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51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00975 0.00000 0.00000 0.00776 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00161 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00031 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00019 0.17997 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12511 51 3S -0.02515 0.09819 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07337 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07337 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04955 53 3PY 0.00000 0.00000 0.04955 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50809 2 2S 0.16556 3 3PX 0.01325 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50809 7 2S 0.16556 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50809 12 2S 0.16556 13 3PX 0.00643 14 3PY 0.01098 15 3PZ 0.00657 16 4 H 1S 0.52238 17 2S 0.58905 18 3PX 0.00363 19 3PY 0.00107 20 3PZ 0.00090 21 5 H 1S 0.52238 22 2S 0.58905 23 3PX 0.00171 24 3PY 0.00299 25 3PZ 0.00090 26 6 H 1S 0.52238 27 2S 0.58905 28 3PX 0.00171 29 3PY 0.00299 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78800 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92322 36 3S 0.84710 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57259 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51471 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31590 51 3S 0.33513 52 3PX 0.25550 53 3PY 0.25550 54 3PZ 0.04265 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418817 -0.021340 -0.021340 0.003408 -0.001444 -0.001446 2 H -0.021340 0.418817 -0.021340 -0.001446 0.003408 -0.001444 3 H -0.021340 -0.021340 0.418817 -0.001444 -0.001446 0.003408 4 H 0.003408 -0.001446 -0.001444 0.766831 -0.020020 -0.020020 5 H -0.001444 0.003408 -0.001446 -0.020020 0.766831 -0.020020 6 H -0.001446 -0.001444 0.003408 -0.020020 -0.020020 0.766831 7 N 0.338571 0.338571 0.338571 -0.027582 -0.027582 -0.027582 8 B -0.017583 -0.017583 -0.017583 0.417307 0.417307 0.417307 7 8 1 H 0.338571 -0.017583 2 H 0.338571 -0.017583 3 H 0.338571 -0.017583 4 H -0.027582 0.417307 5 H -0.027582 0.417307 6 H -0.027582 0.417307 7 N 6.475068 0.183188 8 B 0.183188 3.582386 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117034 5 H -0.117034 6 H -0.117034 7 N -0.591223 8 B 0.035252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315850 8 B -0.315850 Electronic spatial extent (au): = 117.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5663 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5752 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5932 YYY= 0.0001 ZZZ= 18.3883 XYY= 1.5932 XXY= -0.0001 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6677 XXXY= 0.0000 XXXZ= -0.7833 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= 0.0006 YYXZ= 0.7833 ZZXY= 0.0000 N-N= 4.044502865798D+01 E-N=-2.729760924056D+02 KE= 8.236711640360D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413454 21.956783 2 O -6.674659 10.799458 3 O -0.947565 1.854330 4 O -0.548052 1.348108 5 O -0.548052 1.348109 6 O -0.503849 1.217477 7 O -0.346826 1.213048 8 O -0.266918 0.723123 9 O -0.266917 0.723123 10 V 0.028155 1.063428 11 V 0.105821 1.055827 12 V 0.105822 1.055825 13 V 0.185906 1.077732 14 V 0.220578 0.666819 15 V 0.220581 0.666819 16 V 0.249558 1.208167 17 V 0.455125 1.389966 18 V 0.455126 1.389965 19 V 0.478531 1.641746 20 V 0.652897 1.724406 21 V 0.652900 1.724399 22 V 0.668463 2.061832 23 V 0.788797 2.227990 24 V 0.801382 2.818135 25 V 0.801382 2.818130 26 V 0.887524 2.302814 27 V 0.956390 2.075944 28 V 0.956391 2.075943 29 V 0.999369 2.325605 30 V 1.184839 2.115753 31 V 1.184839 2.115753 32 V 1.441705 2.588991 33 V 1.549388 2.506173 34 V 1.549389 2.506173 35 V 1.661119 2.852342 36 V 1.760556 2.729676 37 V 1.760556 2.729676 38 V 2.005000 2.906524 39 V 2.086622 2.772274 40 V 2.180890 3.441651 41 V 2.180891 3.441649 42 V 2.270549 3.109365 43 V 2.270550 3.109365 44 V 2.294720 3.615862 45 V 2.443179 3.302363 46 V 2.443180 3.302363 47 V 2.448144 3.174810 48 V 2.691373 3.490289 49 V 2.691373 3.490290 50 V 2.723880 3.721465 51 V 2.906927 3.974700 52 V 2.906927 3.974700 53 V 3.039731 4.388201 54 V 3.163912 5.635294 55 V 3.218328 4.591638 56 V 3.218329 4.591638 57 V 3.401674 5.214199 58 V 3.401676 5.214199 59 V 3.637401 7.739078 60 V 4.113733 9.216596 Total kinetic energy from orbitals= 8.236711640360D+01 ******************************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 H 1 S Val( 1S) 0.56146 0.09992 2 H 1 S Ryd( 2S) 0.00110 0.55191 3 H 1 px Ryd( 2p) 0.00056 2.91519 4 H 1 py Ryd( 2p) 0.00022 2.29819 5 H 1 pz Ryd( 2p) 0.00031 2.37490 6 H 2 S Val( 1S) 0.56146 0.09992 7 H 2 S Ryd( 2S) 0.00110 0.55191 8 H 2 px Ryd( 2p) 0.00031 2.45248 9 H 2 py Ryd( 2p) 0.00048 2.76089 10 H 2 pz Ryd( 2p) 0.00031 2.37490 11 H 3 S Val( 1S) 0.56146 0.09992 12 H 3 S Ryd( 2S) 0.00110 0.55191 13 H 3 px Ryd( 2p) 0.00031 2.45239 14 H 3 py Ryd( 2p) 0.00048 2.76098 15 H 3 pz Ryd( 2p) 0.00031 2.37490 16 H 4 S Val( 1S) 1.05825 0.04378 17 H 4 S Ryd( 2S) 0.00014 0.80220 18 H 4 px Ryd( 2p) 0.00029 2.90326 19 H 4 py Ryd( 2p) 0.00001 2.33146 20 H 4 pz Ryd( 2p) 0.00008 2.33623 21 H 5 S Val( 1S) 1.05825 0.04378 22 H 5 S Ryd( 2S) 0.00014 0.80220 23 H 5 px Ryd( 2p) 0.00008 2.47430 24 H 5 py Ryd( 2p) 0.00022 2.76042 25 H 5 pz Ryd( 2p) 0.00008 2.33623 26 H 6 S Val( 1S) 1.05825 0.04378 27 H 6 S Ryd( 2S) 0.00014 0.80220 28 H 6 px Ryd( 2p) 0.00008 2.47452 29 H 6 py Ryd( 2p) 0.00022 2.76020 30 H 6 pz Ryd( 2p) 0.00008 2.33623 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43812 -0.67185 33 N 7 S Ryd( 3S) 0.00104 1.39022 34 N 7 S Ryd( 4S) 0.00000 3.83707 35 N 7 px Val( 2p) 1.44436 -0.28003 36 N 7 px Ryd( 3p) 0.00046 0.76240 37 N 7 py Val( 2p) 1.44436 -0.28003 38 N 7 py Ryd( 3p) 0.00046 0.76241 39 N 7 pz Val( 2p) 1.62716 -0.30130 40 N 7 pz Ryd( 3p) 0.00337 0.79968 41 N 7 dxy Ryd( 3d) 0.00029 2.38816 42 N 7 dxz Ryd( 3d) 0.00111 2.16207 43 N 7 dyz Ryd( 3d) 0.00111 2.16207 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38816 45 N 7 dz2 Ryd( 3d) 0.00004 2.30165 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85087 0.04275 48 B 8 S Ryd( 3S) 0.00019 0.80454 49 B 8 S Ryd( 4S) 0.00001 3.57381 50 B 8 px Val( 2p) 0.95393 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95393 0.11535 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40571 0.09585 55 B 8 pz Ryd( 3p) 0.00134 0.48334 56 B 8 dxy Ryd( 3d) 0.00093 1.98365 57 B 8 dxz Ryd( 3d) 0.00008 1.70380 58 B 8 dyz Ryd( 3d) 0.00008 1.70380 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98365 60 B 8 dz2 Ryd( 3d) 0.00143 1.93880 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43635 0.00000 0.56146 0.00219 0.56365 H 2 0.43635 0.00000 0.56146 0.00219 0.56365 H 3 0.43635 0.00000 0.56146 0.00219 0.56365 H 4 -0.05877 0.00000 1.05825 0.00052 1.05877 H 5 -0.05877 0.00000 1.05825 0.00052 1.05877 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 N 7 -0.96190 1.99973 5.95400 0.00818 7.96190 B 8 -0.17085 1.99948 3.16444 0.00694 5.17085 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95489 0.04511 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95568 ( 99.683% of 14) ================== ============================ Total Lewis 17.95489 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03589 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04511 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99646) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 -0.0001 0.0000 -0.3434 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 2. (1.99646) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4081 0.0073 0.7067 0.0126 0.3434 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 3. (1.99646) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3434 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 4. (1.99084) BD ( 1) H 4 - B 8 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0162 0.0000 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.8161 -0.0070 0.0002 0.0000 -0.2262 -0.0155 0.0000 -0.0040 0.0000 0.0253 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4079 0.0035 -0.7068 0.0061 -0.2262 -0.0155 0.0219 0.0020 0.0034 -0.0127 -0.0157 6. (1.99084) BD ( 1) H 6 - B 8 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 -0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4082 0.0035 0.7066 -0.0061 -0.2262 -0.0155 -0.0220 0.0020 -0.0034 -0.0127 -0.0157 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.23%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 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. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 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 10. (0.00119) RY*( 1) H 1 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0417 0.0000 0.2945 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0002 -1.0000 -0.0008 12. (0.00021) RY*( 3) H 1 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 -0.1386 0.0009 -0.9446 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0209 -0.0361 0.2945 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.8659 0.5002 -0.0008 16. (0.00021) RY*( 3) H 2 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 0.0700 0.1196 -0.9446 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0208 0.0361 0.2945 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.8661 0.4998 -0.0008 20. (0.00021) RY*( 3) H 3 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 0.0685 -0.1204 -0.9446 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0343 0.0000 0.1379 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.91%)p51.35( 98.09%) 26. (0.00014) RY*( 1) H 5 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0172 -0.0297 0.1379 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.91%)p51.35( 98.09%) 30. (0.00014) RY*( 1) H 6 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0172 0.0297 0.1379 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.91%)p51.35( 98.09%) 34. (0.00047) RY*( 1) N 7 s( 59.99%)p 0.63( 37.66%)d 0.04( 2.35%) 0.0000 -0.0191 0.7737 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6127 0.0000 0.0000 0.0000 0.0000 -0.1532 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0555 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.9734 0.0000 -0.2208 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0257 -0.0555 0.0000 0.0000 0.2208 0.0000 0.9734 -0.0001 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.09( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2444 0.0000 -0.1271 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.1271 0.0000 0.2444 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.85%)p50.44( 93.53%)d 2.49( 4.61%) 0.0000 0.0147 -0.0582 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.11( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.87%)d16.03( 94.13%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.98( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00814) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 -0.0001 0.0000 -0.3434 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 55. (0.00814) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4081 0.0073 0.7067 0.0126 0.3434 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 56. (0.00814) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3434 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 57. (0.00207) BD*( 1) H 4 - B 8 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0162 0.0000 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.8161 0.0070 -0.0002 0.0000 0.2262 0.0155 0.0000 0.0040 0.0000 -0.0253 0.0157 58. (0.00207) BD*( 1) H 5 - B 8 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 -0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4079 -0.0035 0.7068 -0.0061 0.2262 0.0155 -0.0219 -0.0020 -0.0034 0.0127 0.0157 59. (0.00207) BD*( 1) H 6 - B 8 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4082 -0.0035 -0.7066 0.0061 0.2262 0.0155 0.0220 -0.0020 0.0034 0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.23%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9174 0.0263 0.0000 0.0000 0.0000 0.0000 0.0507 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) H 1 - N 7 111.0 0.0 -- -- -- 67.3 180.0 1.7 2. BD ( 1) H 2 - N 7 111.0 240.0 -- -- -- 67.3 60.0 1.7 3. BD ( 1) H 3 - N 7 111.0 120.0 -- -- -- 67.3 300.0 1.7 4. BD ( 1) H 4 - B 8 75.4 180.0 -- -- -- 106.6 0.0 2.0 5. BD ( 1) H 5 - B 8 75.4 60.0 -- -- -- 106.6 240.0 2.0 6. BD ( 1) H 6 - B 8 75.4 300.0 -- -- -- 106.6 120.0 2.0 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 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99646 -0.67493 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99646 -0.67493 60(g) 3. BD ( 1) H 3 - N 7 1.99646 -0.67493 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33971 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33971 55(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33971 56(v),60(g) 7. BD ( 1) N 7 - B 8 1.99378 -0.59835 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26067 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58911 60(g) 10. RY*( 1) H 1 0.00119 0.72023 11. RY*( 2) H 1 0.00022 2.29819 12. RY*( 3) H 1 0.00021 2.15094 13. RY*( 4) H 1 0.00001 2.96068 14. RY*( 1) H 2 0.00119 0.72023 15. RY*( 2) H 2 0.00022 2.29819 16. RY*( 3) H 2 0.00021 2.15094 17. RY*( 4) H 2 0.00001 2.96068 18. RY*( 1) H 3 0.00119 0.72023 19. RY*( 2) H 3 0.00022 2.29819 20. RY*( 3) H 3 0.00021 2.15094 21. RY*( 4) H 3 0.00001 2.96068 22. RY*( 1) H 4 0.00014 0.83223 23. RY*( 2) H 4 0.00001 2.90562 24. RY*( 3) H 4 0.00001 2.33146 25. RY*( 4) H 4 0.00001 2.30165 26. RY*( 1) H 5 0.00014 0.83223 27. RY*( 2) H 5 0.00001 2.47473 28. RY*( 3) H 5 0.00001 2.76235 29. RY*( 4) H 5 0.00001 2.30165 30. RY*( 1) H 6 0.00014 0.83223 31. RY*( 2) H 6 0.00001 2.47496 32. RY*( 3) H 6 0.00001 2.76213 33. RY*( 4) H 6 0.00001 2.30165 34. RY*( 1) N 7 0.00047 1.25827 35. RY*( 2) N 7 0.00032 2.28866 36. RY*( 3) N 7 0.00032 2.28865 37. RY*( 4) N 7 0.00003 0.95390 38. RY*( 5) N 7 0.00000 3.82358 39. RY*( 6) N 7 0.00000 2.25358 40. RY*( 7) N 7 0.00000 0.76424 41. RY*( 8) N 7 0.00000 0.76425 42. RY*( 9) N 7 0.00000 2.25358 43. RY*( 10) N 7 0.00000 2.29988 44. RY*( 1) B 8 0.00100 0.54890 45. RY*( 2) B 8 0.00100 0.54890 46. RY*( 3) B 8 0.00067 0.60719 47. RY*( 4) B 8 0.00002 0.82439 48. RY*( 5) B 8 0.00000 3.51475 49. RY*( 6) B 8 0.00000 1.95122 50. RY*( 7) B 8 0.00000 1.63803 51. RY*( 8) B 8 0.00000 1.63069 52. RY*( 9) B 8 0.00000 1.94388 53. RY*( 10) B 8 0.00000 1.83584 54. BD*( 1) H 1 - N 7 0.00814 0.41826 55. BD*( 1) H 2 - N 7 0.00814 0.41826 56. BD*( 1) H 3 - N 7 0.00814 0.41826 57. BD*( 1) H 4 - B 8 0.00207 0.48655 58. BD*( 1) H 5 - B 8 0.00207 0.48655 59. BD*( 1) H 6 - B 8 0.00207 0.48655 60. BD*( 1) N 7 - B 8 0.00526 0.26805 ------------------------------- Total Lewis 17.95489 ( 99.7494%) Valence non-Lewis 0.03589 ( 0.1994%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|BC2116|03 -May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||Title Card Required||0,1|H,-3.2887976488,-0.8367921785,-0.7946647 921|H,-3.2887799861,0.5894292338,0.0286322772|H,-3.2887800589,0.589314 7045,-1.618160232|H,-5.6262936612,1.2851610371,-0.7944526684|H,-5.6263 15414,-0.4713204222,-1.8091140035|H,-5.626315332,-0.4718021849,0.21937 42292|N,-3.6537279881,0.1139884303,-0.7947308998|B,-5.3208432847,0.114 0090347,-0.7947308275||Version=EM64W-G09RevD.01|State=1-A|HF=-83.22469 |RMSD=8.175e-009|RMSF=1.114e-004|Dipole=2.189947,-0.0000271,0.|Quadrup ole=-0.2679714,0.1339857,0.1339857,0.000005,0.,0.|PG=C03 [C3(B1N1),X(H 6)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 5 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:56:19 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.2887976488,-0.8367921785,-0.7946647921 H,0,-3.2887799861,0.5894292338,0.0286322772 H,0,-3.2887800589,0.5893147045,-1.618160232 H,0,-5.6262936612,1.2851610371,-0.7944526684 H,0,-5.626315414,-0.4713204222,-1.8091140035 H,0,-5.626315332,-0.4718021849,0.2193742292 N,0,-3.6537279881,0.1139884303,-0.7947308998 B,0,-5.3208432847,0.1140090347,-0.7947308275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0184 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0184 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0184 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2103 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2103 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2103 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6671 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.9016 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.9016 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 110.9986 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.9016 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 110.9986 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 110.9986 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.857 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.857 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.6185 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.857 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.6185 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.6185 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 179.9824 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0176 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9824 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) 59.9824 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 179.9824 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -60.0176 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) -60.0176 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 59.9824 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) 179.9824 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -3.288798 -0.836792 -0.794665 2 1 0 -3.288780 0.589429 0.028632 3 1 0 -3.288780 0.589315 -1.618160 4 1 0 -5.626294 1.285161 -0.794453 5 1 0 -5.626315 -0.471320 -1.809114 6 1 0 -5.626315 -0.471802 0.219374 7 7 0 -3.653728 0.113988 -0.794731 8 5 0 -5.320843 0.114009 -0.794731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646793 1.646793 0.000000 4 H 3.156988 2.574001 2.574231 0.000000 5 H 2.574231 3.156988 2.574001 2.028488 0.000000 6 H 2.574001 2.574231 3.156988 2.028488 2.028488 7 N 1.018410 1.018410 1.018410 2.294049 2.294049 8 B 2.243487 2.243487 2.243487 1.210329 1.210329 6 7 8 6 H 0.000000 7 N 2.294049 0.000000 8 B 1.210329 1.667115 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 1 0 -0.950776 0.000078 1.095969 2 1 0 0.475455 0.823357 1.095969 3 1 0 0.475321 -0.823435 1.095969 4 1 0 1.171148 0.000264 -1.241553 5 1 0 -0.585346 -1.014376 -1.241553 6 1 0 -0.585802 1.014112 -1.241553 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4550824 17.5149360 17.5149360 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 40.4450286580 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_bh3nh3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (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. SCF Done: E(RB3LYP) = -83.2246899680 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0104 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= 1.38D+01 1.88D+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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.30D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.83D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.45D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (E) (E) (A) (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) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41345 -6.67466 -0.94756 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76056 1.76056 2.00500 2.08662 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27055 2.27055 2.29472 Alpha virt. eigenvalues -- 2.44318 2.44318 2.44814 2.69137 2.69137 Alpha virt. eigenvalues -- 2.72388 2.90693 2.90693 3.03973 3.16391 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41345 -6.67466 -0.94756 -0.54805 -0.54805 1 1 H 1S 0.00022 0.00012 0.13831 -0.27404 0.00010 2 2S -0.00040 0.00134 0.01200 -0.15444 0.00006 3 3PX -0.00008 0.00013 0.01847 -0.00936 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00001 0.01217 5 3PZ 0.00003 -0.00023 -0.00528 0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13831 0.13711 0.23728 7 2S -0.00040 0.00134 0.01200 0.07727 0.13373 8 3PX 0.00004 -0.00007 -0.00923 0.00678 -0.00933 9 3PY 0.00007 -0.00011 -0.01599 -0.00933 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 -0.00327 -0.00566 11 3 H 1S 0.00022 0.00012 0.13831 0.13693 -0.23738 12 2S -0.00040 0.00134 0.01200 0.07717 -0.13378 13 3PX 0.00004 -0.00007 -0.00923 0.00679 0.00932 14 3PY -0.00007 0.00011 0.01599 0.00932 -0.00398 15 3PZ 0.00003 -0.00023 -0.00528 -0.00327 0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 0.02019 0.00000 17 2S 0.00008 0.00506 0.00792 0.01934 0.00000 18 3PX -0.00001 -0.00030 -0.00134 -0.00045 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01009 -0.01748 22 2S 0.00008 0.00506 0.00792 -0.00967 -0.01674 23 3PX 0.00001 0.00015 0.00067 0.00057 -0.00059 24 3PY 0.00001 0.00026 0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 -0.00030 -0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01009 0.01748 27 2S 0.00008 0.00506 0.00792 -0.00967 0.01675 28 3PX 0.00001 0.00015 0.00067 0.00057 0.00059 29 3PY -0.00001 -0.00026 -0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 -0.00030 0.00051 31 7 N 1S 0.99264 -0.00011 -0.20479 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49486 -0.00014 34 2PY 0.00000 0.00000 0.00000 0.00014 0.49486 35 2PZ 0.00085 0.00036 0.06375 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25308 -0.00007 38 3PY 0.00000 0.00000 0.00000 0.00007 0.25308 39 3PZ -0.00033 -0.00170 0.02079 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 -0.01243 0.00001 41 4YY -0.00828 -0.00020 -0.00879 0.01243 -0.00001 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00001 0.01436 44 4XZ 0.00000 0.00000 0.00000 0.01941 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.01941 46 8 B 1S -0.00001 0.99298 -0.02710 0.00000 0.00000 47 2S -0.00017 0.05630 0.03790 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04748 -0.00001 49 2PY 0.00000 0.00000 0.00000 0.00001 0.04748 50 2PZ 0.00021 0.00146 0.04164 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 0.00078 0.00000 56 4YY 0.00000 -0.00921 -0.00344 -0.00078 0.00000 57 4ZZ 0.00046 -0.00923 0.01348 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00732 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00732 6 7 8 9 10 O O O O V Eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 0.02815 1 1 H 1S 0.06604 0.04102 0.06630 0.00026 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26 6 H 1S 0.52238 27 2S 0.58905 28 3PX 0.00171 29 3PY 0.00299 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78800 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92322 36 3S 0.84710 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57259 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51471 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31590 51 3S 0.33513 52 3PX 0.25550 53 3PY 0.25550 54 3PZ 0.04265 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418817 -0.021340 -0.021340 0.003408 -0.001444 -0.001446 2 H -0.021340 0.418817 -0.021340 -0.001446 0.003408 -0.001444 3 H -0.021340 -0.021340 0.418817 -0.001444 -0.001446 0.003408 4 H 0.003408 -0.001446 -0.001444 0.766831 -0.020020 -0.020020 5 H -0.001444 0.003408 -0.001446 -0.020020 0.766831 -0.020020 6 H -0.001446 -0.001444 0.003408 -0.020020 -0.020020 0.766831 7 N 0.338571 0.338571 0.338571 -0.027582 -0.027582 -0.027582 8 B -0.017583 -0.017583 -0.017583 0.417307 0.417307 0.417307 7 8 1 H 0.338571 -0.017583 2 H 0.338571 -0.017583 3 H 0.338571 -0.017583 4 H -0.027582 0.417307 5 H -0.027582 0.417307 6 H -0.027582 0.417307 7 N 6.475068 0.183188 8 B 0.183188 3.582386 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117034 5 H -0.117034 6 H -0.117034 7 N -0.591223 8 B 0.035252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315850 8 B -0.315850 APT charges: 1 1 H 0.180819 2 H 0.180824 3 H 0.180824 4 H -0.235470 5 H -0.235472 6 H -0.235472 7 N -0.363573 8 B 0.527516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178893 8 B -0.178897 Electronic spatial extent (au): = 117.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5663 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5752 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5932 YYY= 0.0001 ZZZ= 18.3883 XYY= 1.5932 XXY= -0.0001 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6677 XXXY= 0.0000 XXXZ= -0.7833 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= 0.0006 YYXZ= 0.7833 ZZXY= 0.0000 N-N= 4.044502865798D+01 E-N=-2.729760920615D+02 KE= 8.236711622496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413454 21.956783 2 O -6.674659 10.799458 3 O -0.947565 1.854330 4 O -0.548052 1.348108 5 O -0.548052 1.348109 6 O -0.503849 1.217477 7 O -0.346826 1.213048 8 O -0.266917 0.723123 9 O -0.266917 0.723123 10 V 0.028155 1.063428 11 V 0.105821 1.055827 12 V 0.105822 1.055825 13 V 0.185907 1.077732 14 V 0.220578 0.666819 15 V 0.220581 0.666819 16 V 0.249558 1.208167 17 V 0.455125 1.389966 18 V 0.455126 1.389965 19 V 0.478531 1.641746 20 V 0.652897 1.724406 21 V 0.652900 1.724399 22 V 0.668463 2.061832 23 V 0.788797 2.227990 24 V 0.801382 2.818135 25 V 0.801382 2.818130 26 V 0.887524 2.302814 27 V 0.956390 2.075944 28 V 0.956391 2.075943 29 V 0.999369 2.325605 30 V 1.184839 2.115753 31 V 1.184839 2.115753 32 V 1.441705 2.588991 33 V 1.549388 2.506173 34 V 1.549389 2.506173 35 V 1.661119 2.852342 36 V 1.760556 2.729676 37 V 1.760556 2.729676 38 V 2.005000 2.906524 39 V 2.086622 2.772274 40 V 2.180890 3.441651 41 V 2.180891 3.441649 42 V 2.270549 3.109365 43 V 2.270550 3.109365 44 V 2.294720 3.615862 45 V 2.443179 3.302363 46 V 2.443180 3.302363 47 V 2.448144 3.174810 48 V 2.691373 3.490289 49 V 2.691373 3.490290 50 V 2.723880 3.721465 51 V 2.906927 3.974700 52 V 2.906927 3.974700 53 V 3.039731 4.388201 54 V 3.163912 5.635294 55 V 3.218328 4.591638 56 V 3.218329 4.591638 57 V 3.401674 5.214199 58 V 3.401676 5.214199 59 V 3.637401 7.739078 60 V 4.113733 9.216596 Total kinetic energy from orbitals= 8.236711622496D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************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 H 1 S Val( 1S) 0.56146 0.09992 2 H 1 S Ryd( 2S) 0.00110 0.55191 3 H 1 px Ryd( 2p) 0.00056 2.91519 4 H 1 py Ryd( 2p) 0.00022 2.29819 5 H 1 pz Ryd( 2p) 0.00031 2.37490 6 H 2 S Val( 1S) 0.56146 0.09992 7 H 2 S Ryd( 2S) 0.00110 0.55191 8 H 2 px Ryd( 2p) 0.00031 2.45248 9 H 2 py Ryd( 2p) 0.00048 2.76089 10 H 2 pz Ryd( 2p) 0.00031 2.37490 11 H 3 S Val( 1S) 0.56146 0.09992 12 H 3 S Ryd( 2S) 0.00110 0.55191 13 H 3 px Ryd( 2p) 0.00031 2.45239 14 H 3 py Ryd( 2p) 0.00048 2.76098 15 H 3 pz Ryd( 2p) 0.00031 2.37490 16 H 4 S Val( 1S) 1.05825 0.04378 17 H 4 S Ryd( 2S) 0.00014 0.80220 18 H 4 px Ryd( 2p) 0.00029 2.90326 19 H 4 py Ryd( 2p) 0.00001 2.33146 20 H 4 pz Ryd( 2p) 0.00008 2.33623 21 H 5 S Val( 1S) 1.05825 0.04378 22 H 5 S Ryd( 2S) 0.00014 0.80220 23 H 5 px Ryd( 2p) 0.00008 2.47430 24 H 5 py Ryd( 2p) 0.00022 2.76042 25 H 5 pz Ryd( 2p) 0.00008 2.33623 26 H 6 S Val( 1S) 1.05825 0.04378 27 H 6 S Ryd( 2S) 0.00014 0.80220 28 H 6 px Ryd( 2p) 0.00008 2.47452 29 H 6 py Ryd( 2p) 0.00022 2.76020 30 H 6 pz Ryd( 2p) 0.00008 2.33623 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43812 -0.67185 33 N 7 S Ryd( 3S) 0.00104 1.39022 34 N 7 S Ryd( 4S) 0.00000 3.83707 35 N 7 px Val( 2p) 1.44436 -0.28003 36 N 7 px Ryd( 3p) 0.00046 0.76240 37 N 7 py Val( 2p) 1.44436 -0.28003 38 N 7 py Ryd( 3p) 0.00046 0.76241 39 N 7 pz Val( 2p) 1.62716 -0.30130 40 N 7 pz Ryd( 3p) 0.00337 0.79968 41 N 7 dxy Ryd( 3d) 0.00029 2.38816 42 N 7 dxz Ryd( 3d) 0.00111 2.16207 43 N 7 dyz Ryd( 3d) 0.00111 2.16207 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38816 45 N 7 dz2 Ryd( 3d) 0.00004 2.30165 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85087 0.04275 48 B 8 S Ryd( 3S) 0.00019 0.80454 49 B 8 S Ryd( 4S) 0.00001 3.57381 50 B 8 px Val( 2p) 0.95393 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95393 0.11535 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40571 0.09585 55 B 8 pz Ryd( 3p) 0.00134 0.48334 56 B 8 dxy Ryd( 3d) 0.00093 1.98365 57 B 8 dxz Ryd( 3d) 0.00008 1.70380 58 B 8 dyz Ryd( 3d) 0.00008 1.70380 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98365 60 B 8 dz2 Ryd( 3d) 0.00143 1.93880 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43635 0.00000 0.56146 0.00219 0.56365 H 2 0.43635 0.00000 0.56146 0.00219 0.56365 H 3 0.43635 0.00000 0.56146 0.00219 0.56365 H 4 -0.05877 0.00000 1.05825 0.00052 1.05877 H 5 -0.05877 0.00000 1.05825 0.00052 1.05877 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 N 7 -0.96190 1.99973 5.95400 0.00818 7.96190 B 8 -0.17085 1.99948 3.16444 0.00694 5.17085 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95489 0.04511 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95568 ( 99.683% of 14) ================== ============================ Total Lewis 17.95489 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03589 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04511 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99646) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 -0.0001 0.0000 -0.3434 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 2. (1.99646) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4081 0.0073 0.7067 0.0126 0.3434 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 3. (1.99646) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3434 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 4. (1.99084) BD ( 1) H 4 - B 8 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0162 0.0000 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.8161 -0.0070 0.0002 0.0000 -0.2262 -0.0155 0.0000 -0.0040 0.0000 0.0253 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4079 0.0035 -0.7068 0.0061 -0.2262 -0.0155 0.0219 0.0020 0.0034 -0.0127 -0.0157 6. (1.99084) BD ( 1) H 6 - B 8 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0081 -0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4082 0.0035 0.7066 -0.0061 -0.2262 -0.0155 -0.0220 0.0020 -0.0034 -0.0127 -0.0157 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.23%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 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. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 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 10. (0.00119) RY*( 1) H 1 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0417 0.0000 0.2945 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0002 -1.0000 -0.0008 12. (0.00021) RY*( 3) H 1 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 -0.1386 0.0009 -0.9446 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0209 -0.0361 0.2945 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.8659 0.5002 -0.0008 16. (0.00021) RY*( 3) H 2 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 0.0700 0.1196 -0.9446 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0208 0.0361 0.2945 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.8661 0.4998 -0.0008 20. (0.00021) RY*( 3) H 3 s( 8.84%)p10.31( 91.16%) 0.0002 0.2974 0.0685 -0.1204 -0.9446 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0343 0.0000 0.1379 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.91%)p51.35( 98.09%) 26. (0.00014) RY*( 1) H 5 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0172 -0.0297 0.1379 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.91%)p51.35( 98.09%) 30. (0.00014) RY*( 1) H 6 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0172 0.0297 0.1379 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.91%)p51.35( 98.09%) 34. (0.00047) RY*( 1) N 7 s( 59.99%)p 0.63( 37.66%)d 0.04( 2.35%) 0.0000 -0.0191 0.7737 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6127 0.0000 0.0000 0.0000 0.0000 -0.1532 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0555 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.9734 0.0000 -0.2208 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0257 -0.0555 0.0000 0.0000 0.2208 0.0000 0.9734 -0.0001 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.09( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2444 0.0000 -0.1271 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.1271 0.0000 0.2444 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.85%)p50.44( 93.53%)d 2.49( 4.61%) 0.0000 0.0147 -0.0582 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.11( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.87%)d16.03( 94.13%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.98( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00814) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0312 0.0000 0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8160 0.0146 -0.0001 0.0000 -0.3434 -0.0046 0.0000 0.0198 0.0000 -0.0114 0.0021 55. (0.00814) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 -0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4081 0.0073 0.7067 0.0126 0.3434 0.0046 0.0098 0.0099 0.0172 -0.0057 -0.0021 56. (0.00814) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0156 0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4080 0.0073 -0.7067 -0.0126 0.3434 0.0046 -0.0098 0.0099 -0.0172 -0.0057 -0.0021 57. (0.00207) BD*( 1) H 4 - B 8 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0162 0.0000 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.8161 0.0070 -0.0002 0.0000 0.2262 0.0155 0.0000 0.0040 0.0000 -0.0253 0.0157 58. (0.00207) BD*( 1) H 5 - B 8 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 -0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4079 -0.0035 0.7068 -0.0061 0.2262 0.0155 -0.0219 -0.0020 -0.0034 0.0127 0.0157 59. (0.00207) BD*( 1) H 6 - B 8 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0081 0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4082 -0.0035 -0.7066 0.0061 0.2262 0.0155 0.0220 -0.0020 0.0034 0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.23%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9174 0.0263 0.0000 0.0000 0.0000 0.0000 0.0507 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) H 1 - N 7 111.0 0.0 -- -- -- 67.3 180.0 1.7 2. BD ( 1) H 2 - N 7 111.0 240.0 -- -- -- 67.3 60.0 1.7 3. BD ( 1) H 3 - N 7 111.0 120.0 -- -- -- 67.3 300.0 1.7 4. BD ( 1) H 4 - B 8 75.4 180.0 -- -- -- 106.6 0.0 2.0 5. BD ( 1) H 5 - B 8 75.4 60.0 -- -- -- 106.6 240.0 2.0 6. BD ( 1) H 6 - B 8 75.4 300.0 -- -- -- 106.6 120.0 2.0 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 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99646 -0.67493 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99646 -0.67493 60(g) 3. BD ( 1) H 3 - N 7 1.99646 -0.67493 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33971 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33971 55(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33971 56(v),60(g) 7. BD ( 1) N 7 - B 8 1.99378 -0.59835 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26067 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58911 60(g) 10. RY*( 1) H 1 0.00119 0.72023 11. RY*( 2) H 1 0.00022 2.29819 12. RY*( 3) H 1 0.00021 2.15094 13. RY*( 4) H 1 0.00001 2.96068 14. RY*( 1) H 2 0.00119 0.72023 15. RY*( 2) H 2 0.00022 2.29819 16. RY*( 3) H 2 0.00021 2.15094 17. RY*( 4) H 2 0.00001 2.96068 18. RY*( 1) H 3 0.00119 0.72023 19. RY*( 2) H 3 0.00022 2.29819 20. RY*( 3) H 3 0.00021 2.15094 21. RY*( 4) H 3 0.00001 2.96068 22. RY*( 1) H 4 0.00014 0.83223 23. RY*( 2) H 4 0.00001 2.90562 24. RY*( 3) H 4 0.00001 2.33146 25. RY*( 4) H 4 0.00001 2.30165 26. RY*( 1) H 5 0.00014 0.83223 27. RY*( 2) H 5 0.00001 2.47473 28. RY*( 3) H 5 0.00001 2.76235 29. RY*( 4) H 5 0.00001 2.30165 30. RY*( 1) H 6 0.00014 0.83223 31. RY*( 2) H 6 0.00001 2.47496 32. RY*( 3) H 6 0.00001 2.76213 33. RY*( 4) H 6 0.00001 2.30165 34. RY*( 1) N 7 0.00047 1.25827 35. RY*( 2) N 7 0.00032 2.28866 36. RY*( 3) N 7 0.00032 2.28865 37. RY*( 4) N 7 0.00003 0.95390 38. RY*( 5) N 7 0.00000 3.82358 39. RY*( 6) N 7 0.00000 2.25358 40. RY*( 7) N 7 0.00000 0.76424 41. RY*( 8) N 7 0.00000 0.76425 42. RY*( 9) N 7 0.00000 2.25358 43. RY*( 10) N 7 0.00000 2.29988 44. RY*( 1) B 8 0.00100 0.54890 45. RY*( 2) B 8 0.00100 0.54890 46. RY*( 3) B 8 0.00067 0.60719 47. RY*( 4) B 8 0.00002 0.82439 48. RY*( 5) B 8 0.00000 3.51475 49. RY*( 6) B 8 0.00000 1.95122 50. RY*( 7) B 8 0.00000 1.63803 51. RY*( 8) B 8 0.00000 1.63069 52. RY*( 9) B 8 0.00000 1.94388 53. RY*( 10) B 8 0.00000 1.83584 54. BD*( 1) H 1 - N 7 0.00814 0.41826 55. BD*( 1) H 2 - N 7 0.00814 0.41826 56. BD*( 1) H 3 - N 7 0.00814 0.41826 57. BD*( 1) H 4 - B 8 0.00207 0.48655 58. BD*( 1) H 5 - B 8 0.00207 0.48655 59. BD*( 1) H 6 - B 8 0.00207 0.48655 60. BD*( 1) N 7 - B 8 0.00526 0.26805 ------------------------------- Total Lewis 17.95489 ( 99.7494%) Valence non-Lewis 0.03589 ( 0.1994%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- 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 --- -0.0641 -0.0630 -0.0073 16.6819 16.6931 41.4307 Low frequencies --- 265.4200 634.4478 639.9302 Diagonal vibrational polarizability: 2.5473263 2.5473375 5.0085052 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 E Frequencies -- 265.4074 634.4478 639.9299 Red. masses -- 1.0078 4.9892 1.0452 Frc consts -- 0.0418 1.1832 0.2522 IR Inten -- 0.0000 13.8547 3.5302 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 0.22 0.00 0.00 0.00 0.36 -0.02 0.18 -0.51 3 1 0.39 0.22 0.00 0.00 0.00 0.36 0.02 0.18 0.51 4 1 0.00 -0.36 0.00 0.03 0.00 -0.29 0.00 0.15 0.00 5 1 -0.32 0.18 0.00 -0.02 -0.03 -0.29 -0.02 0.12 -0.40 6 1 0.32 0.18 0.00 -0.02 0.03 -0.29 0.02 0.12 0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 4 5 6 E E E Frequencies -- 639.9315 1069.9702 1069.9705 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2522 0.9004 0.9004 IR Inten -- 3.5326 40.5294 40.5268 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.00 0.59 0.00 -0.13 0.00 -0.07 0.00 -0.45 2 1 0.20 -0.02 -0.29 0.03 -0.08 0.39 -0.11 0.03 0.22 3 1 0.20 0.02 -0.29 -0.03 -0.08 -0.39 -0.11 -0.03 0.22 4 1 0.11 0.00 0.46 0.00 0.17 0.00 0.04 0.00 0.63 5 1 0.14 -0.02 -0.23 -0.06 0.07 -0.55 0.14 -0.06 -0.31 6 1 0.14 0.02 -0.23 0.06 0.07 0.54 0.14 0.06 -0.32 7 7 -0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 8 5 -0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1197.3392 1203.8899 1203.8903 Red. masses -- 1.1456 1.0608 1.0608 Frc consts -- 0.9677 0.9059 0.9059 IR Inten -- 108.7840 3.4897 3.4906 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 2 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.01 4 1 0.17 0.00 0.55 0.00 0.75 0.00 -0.13 -0.01 -0.28 5 1 -0.09 -0.15 0.55 -0.38 0.08 0.24 0.53 -0.38 0.14 6 1 -0.09 0.15 0.55 0.39 0.09 -0.24 0.53 0.38 0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1328.9566 1676.2533 1676.2535 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2271 1.7474 1.7474 IR Inten -- 113.9889 27.5752 27.5752 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 -0.29 2 1 -0.11 -0.18 0.53 -0.39 0.08 0.25 0.52 -0.39 0.14 3 1 -0.11 0.18 0.53 0.39 0.07 -0.25 0.52 0.39 0.14 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2468.6979 2528.3924 2528.3929 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6693 4.2094 4.2094 IR Inten -- 67.4038 231.5707 231.5414 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 -0.15 0.00 0.01 0.00 0.78 0.00 -0.22 5 1 -0.28 -0.48 -0.15 -0.34 -0.58 -0.19 0.19 0.35 0.11 6 1 -0.28 0.48 -0.15 0.35 -0.58 0.19 0.18 -0.34 0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.04 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3464.5070 3581.7002 3581.7007 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2626 8.2546 8.2546 IR Inten -- 2.5243 28.0853 28.0854 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 -0.18 0.76 0.00 -0.28 0.00 -0.02 0.00 2 1 -0.27 -0.47 -0.18 0.18 0.34 0.14 0.34 0.57 0.25 3 1 -0.27 0.47 -0.18 0.18 -0.34 0.14 -0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56932 103.04013 103.04013 X 0.00000 0.96964 0.24454 Y 0.00000 -0.24454 0.96964 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52528 0.84058 0.84058 Rotational constants (GHZ): 73.45508 17.51494 17.51494 Zero-point vibrational energy 183983.5 (Joules/Mol) 43.97310 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.86 912.83 920.72 920.72 1539.45 (Kelvin) 1539.45 1722.70 1732.13 1732.13 1912.07 2411.75 2411.75 3551.90 3637.79 3637.79 4984.65 5153.26 5153.26 Zero-point correction= 0.070076 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047617 Sum of electronic and zero-point Energies= -83.154614 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 11.999 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.605 6.037 3.092 Vibration 1 0.671 1.736 1.626 Q Log10(Q) Ln(Q) Total Bot 0.125267D-21 -21.902164 -50.431596 Total V=0 0.213946D+11 10.330304 23.786404 Vib (Bot) 0.955355D-32 -32.019835 -73.728395 Vib (Bot) 1 0.729862D+00 -0.136759 -0.314899 Vib (V=0) 0.163167D+01 0.212633 0.489605 Vib (V=0) 1 0.138470D+01 0.141357 0.325486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192721D+04 3.284928 7.563826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052781 -0.000014319 -0.000000544 2 1 0.000052979 0.000006746 0.000012879 3 1 0.000052979 0.000007688 -0.000012336 4 1 0.000082254 -0.000219007 0.000000659 5 1 0.000082208 0.000110054 0.000188984 6 1 0.000082207 0.000108913 -0.000189641 7 7 -0.000056206 -0.000000026 -0.000000001 8 5 -0.000349202 -0.000000048 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349202 RMS 0.000111435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232679 RMS 0.000082752 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 --- 0.00172 0.03570 0.03570 0.04220 0.04220 Eigenvalues --- 0.08113 0.09042 0.09042 0.10287 0.15515 Eigenvalues --- 0.15515 0.19062 0.22122 0.22122 0.23059 Eigenvalues --- 0.44970 0.44970 0.45033 Angle between quadratic step and forces= 23.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041739 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.77D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92452 0.00003 0.00000 0.00009 0.00009 1.92461 R2 1.92452 0.00003 0.00000 0.00010 0.00009 1.92461 R3 1.92452 0.00003 0.00000 0.00010 0.00009 1.92461 R4 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R5 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R6 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R7 3.15039 0.00010 0.00000 0.00125 0.00125 3.15165 A1 1.88324 -0.00004 0.00000 -0.00039 -0.00039 1.88284 A2 1.88324 -0.00004 0.00000 -0.00039 -0.00039 1.88284 A3 1.93729 0.00004 0.00000 0.00037 0.00037 1.93766 A4 1.88324 -0.00004 0.00000 -0.00039 -0.00039 1.88284 A5 1.93729 0.00004 0.00000 0.00038 0.00037 1.93766 A6 1.93729 0.00004 0.00000 0.00038 0.00037 1.93766 A7 1.98718 0.00003 0.00000 0.00035 0.00035 1.98753 A8 1.98718 0.00003 0.00000 0.00035 0.00035 1.98753 A9 1.82594 -0.00003 0.00000 -0.00043 -0.00043 1.82551 A10 1.98718 0.00003 0.00000 0.00035 0.00035 1.98753 A11 1.82594 -0.00003 0.00000 -0.00043 -0.00043 1.82551 A12 1.82594 -0.00003 0.00000 -0.00043 -0.00043 1.82551 D1 3.14129 0.00000 0.00000 0.00000 0.00000 3.14128 D2 -1.04750 0.00000 0.00000 -0.00001 0.00000 -1.04751 D3 1.04689 0.00000 0.00000 0.00000 0.00000 1.04689 D4 1.04689 0.00000 0.00000 0.00000 0.00000 1.04689 D5 3.14129 0.00000 0.00000 0.00000 0.00000 3.14128 D6 -1.04750 0.00000 0.00000 0.00000 0.00000 -1.04751 D7 -1.04750 0.00000 0.00000 0.00000 0.00000 -1.04751 D8 1.04689 0.00000 0.00000 -0.00001 0.00000 1.04689 D9 3.14129 0.00000 0.00000 0.00000 0.00000 3.14128 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-5.216895D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0184 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2103 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.2103 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2103 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6671 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 107.9016 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.9016 -DE/DX = 0.0 ! ! A3 A(1,7,8) 110.9986 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.9016 -DE/DX = 0.0 ! ! A5 A(2,7,8) 110.9986 -DE/DX = 0.0 ! ! A6 A(3,7,8) 110.9986 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.857 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.857 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6185 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.857 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6185 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.6185 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9824 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0176 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9824 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 59.9824 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 179.9824 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0176 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0176 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 59.9824 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 179.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BC2116|03 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|H,-3.2887976488,-0.8367921785, -0.7946647921|H,-3.2887799861,0.5894292338,0.0286322772|H,-3.288780058 9,0.5893147045,-1.618160232|H,-5.6262936612,1.2851610371,-0.7944526684 |H,-5.626315414,-0.4713204222,-1.8091140035|H,-5.626315332,-0.47180218 49,0.2193742292|N,-3.6537279881,0.1139884303,-0.7947308998|B,-5.320843 2847,0.1140090347,-0.7947308275||Version=EM64W-G09RevD.01|State=1-A|HF =-83.22469|RMSD=1.060e-009|RMSF=1.114e-004|ZeroPoint=0.0700756|Thermal =0.0739148|Dipole=2.1899468,-0.0000271,0.|DipoleDeriv=0.1664134,0.0603 691,0.0000107,0.0371897,0.1721898,0.000004,0.0000048,-0.000005,0.20385 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0,0.00073196,-0.02017327,0.00054093,0.00165784,0.02017365,-0.00053164, 0.00166297,0.00000324,-0.00003285,-0.03644838,-0.02851349,-0.06813640, -0.15451319,0.02851025,0.06816238,-0.15446027,0.,-0.00000262,-0.053411 47,0.00000001,0.,0.39477935||-0.00005278,0.00001432,0.00000054,-0.0000 5298,-0.00000675,-0.00001288,-0.00005298,-0.00000769,0.00001234,-0.000 08225,0.00021901,-0.00000066,-0.00008221,-0.00011005,-0.00018898,-0.00 008221,-0.00010891,0.00018964,0.00005621,0.00000003,0.,0.00034920,0.00 000005,0.|||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:57:18 2018.