Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14920. 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 23-Apr-2020 ****************************************** %chk=H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ erhw_nh3bh3_repeat ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.0449 -1.22865 H 0.90491 -0.52245 -1.22865 H -0.90491 -0.52245 -1.22865 H 0. -1.04472 1.06221 H 0.90476 0.52236 1.06221 H -0.90476 0.52236 1.06221 B 0. 0. -0.83354 N 0. 0. 0.66671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.1171 estimate D2E/DX2 ! ! R5 R(5,8) 1.1171 estimate D2E/DX2 ! ! R6 R(6,8) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.2011 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.2011 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7133 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.2011 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7133 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7133 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1784 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1784 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.735 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1784 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.735 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.735 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 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 0.000000 1.044897 -1.228647 2 1 0 0.904908 -0.522449 -1.228647 3 1 0 -0.904908 -0.522449 -1.228647 4 1 0 0.000000 -1.044721 1.062210 5 1 0 0.904755 0.522361 1.062210 6 1 0 -0.904755 0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809815 0.000000 3 H 1.809815 1.809815 0.000000 4 H 3.100730 2.517866 2.517866 0.000000 5 H 2.517866 2.517866 3.100730 1.809510 0.000000 6 H 2.517866 3.100730 2.517866 1.809510 1.809510 7 B 1.117104 1.117104 1.117104 2.164554 2.164554 8 N 2.164301 2.164301 2.164301 1.117076 1.117076 6 7 8 6 H 0.000000 7 B 2.164554 0.000000 8 N 1.117076 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.044897 -1.228647 2 1 0 -0.904908 0.522449 -1.228647 3 1 0 0.904908 0.522449 -1.228647 4 1 0 0.000000 1.044721 1.062210 5 1 0 -0.904755 -0.522361 1.062210 6 1 0 0.904755 -0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5608547 20.0979886 20.0979886 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.7281850977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.1837057455 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43760 -6.62436 -0.92393 -0.52661 -0.52661 Alpha occ. eigenvalues -- -0.51888 -0.36533 -0.25521 -0.25521 Alpha virt. eigenvalues -- -0.00028 0.06733 0.06733 0.23254 0.24783 Alpha virt. eigenvalues -- 0.24783 0.29803 0.45127 0.45127 0.49992 Alpha virt. eigenvalues -- 0.67094 0.69321 0.69321 0.73656 0.75668 Alpha virt. eigenvalues -- 0.75668 0.86742 0.97682 0.97682 1.13698 Alpha virt. eigenvalues -- 1.20117 1.20117 1.43830 1.58539 1.58539 Alpha virt. eigenvalues -- 1.78217 1.94187 1.94187 1.95630 2.01287 Alpha virt. eigenvalues -- 2.01287 2.12758 2.25390 2.25390 2.34312 Alpha virt. eigenvalues -- 2.45723 2.45723 2.58037 2.68557 2.73408 Alpha virt. eigenvalues -- 2.73408 2.87492 2.87492 2.94155 3.25582 Alpha virt. eigenvalues -- 3.25582 3.28271 3.48949 3.48949 3.63266 Alpha virt. eigenvalues -- 4.07187 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.43760 -6.62436 -0.92393 -0.52661 -0.52661 1 1 H 1S 0.00002 -0.00023 0.01230 0.00000 -0.02958 2 2S 0.00007 0.00620 0.01072 0.00000 -0.02795 3 3PX 0.00000 0.00000 0.00000 0.00132 0.00000 4 3PY 0.00000 0.00083 0.00185 0.00000 -0.00122 5 3PZ -0.00003 0.00028 0.00131 0.00000 -0.00074 6 2 H 1S 0.00002 -0.00023 0.01230 -0.02562 0.01479 7 2S 0.00007 0.00620 0.01072 -0.02420 0.01397 8 3PX 0.00000 0.00072 0.00160 -0.00058 0.00110 9 3PY 0.00000 -0.00042 -0.00093 0.00110 0.00069 10 3PZ -0.00003 0.00028 0.00131 -0.00064 0.00037 11 3 H 1S 0.00002 -0.00023 0.01230 0.02562 0.01479 12 2S 0.00007 0.00620 0.01072 0.02420 0.01397 13 3PX 0.00000 -0.00072 -0.00160 -0.00058 -0.00110 14 3PY 0.00000 -0.00042 -0.00093 -0.00110 0.00069 15 3PZ -0.00003 0.00028 0.00131 0.00064 0.00037 16 4 H 1S 0.00028 0.00022 0.11637 0.00000 0.26057 17 2S -0.00030 0.00141 0.01520 0.00000 0.16789 18 3PX 0.00000 0.00000 0.00000 0.01008 0.00000 19 3PY -0.00007 -0.00014 -0.01592 0.00000 -0.01184 20 3PZ -0.00002 -0.00031 -0.00567 0.00000 -0.00698 21 5 H 1S 0.00028 0.00022 0.11637 -0.22566 -0.13029 22 2S -0.00030 0.00141 0.01520 -0.14539 -0.08394 23 3PX 0.00006 0.00012 0.01378 -0.00636 -0.00949 24 3PY 0.00004 0.00007 0.00796 -0.00949 0.00460 25 3PZ -0.00002 -0.00031 -0.00567 0.00604 0.00349 26 6 H 1S 0.00028 0.00022 0.11637 0.22566 -0.13029 27 2S -0.00030 0.00141 0.01520 0.14539 -0.08394 28 3PX -0.00006 -0.00012 -0.01378 -0.00636 0.00949 29 3PY 0.00004 0.00007 0.00796 0.00949 0.00460 30 3PZ -0.00002 -0.00031 -0.00567 -0.00604 0.00349 31 7 B 1S -0.00001 0.99245 -0.04549 0.00000 0.00000 32 2S -0.00003 0.05938 0.06007 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.07234 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.07234 35 2PZ 0.00040 0.00222 0.06924 0.00000 0.00000 36 3S -0.00076 -0.02852 -0.02398 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00373 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00373 39 3PZ -0.00024 0.00060 -0.01092 0.00000 0.00000 40 4XX -0.00002 -0.01069 -0.00678 0.00000 0.00090 41 4YY -0.00002 -0.01069 -0.00678 0.00000 -0.00090 42 4ZZ 0.00048 -0.00984 0.01877 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00104 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01046 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01046 46 8 N 1S 0.99272 -0.00017 -0.20532 0.00000 0.00000 47 2S 0.03441 0.00015 0.43881 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.48346 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.48346 50 2PZ 0.00071 0.00032 0.03036 0.00000 0.00000 51 3S 0.00416 0.00021 0.45329 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.26524 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.26524 54 3PZ -0.00029 -0.00079 0.01865 0.00000 0.00000 55 4XX -0.00829 -0.00015 -0.00676 0.00000 -0.01113 56 4YY -0.00829 -0.00015 -0.00676 0.00000 0.01113 57 4ZZ -0.00843 -0.00015 -0.00761 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01285 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01399 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01399 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.51888 -0.36533 -0.25521 -0.25521 -0.00028 1 1 H 1S -0.09900 0.14866 0.00000 -0.27341 0.02331 2 2S -0.06783 0.15562 0.00000 -0.29770 -0.09517 3 3PX 0.00000 0.00000 0.00639 0.00000 0.00000 4 3PY -0.00779 0.00741 0.00000 -0.00519 0.00199 5 3PZ -0.00346 0.00048 0.00000 -0.00642 -0.00288 6 2 H 1S -0.09900 0.14866 -0.23678 0.13670 0.02331 7 2S -0.06783 0.15562 -0.25781 0.14885 -0.09517 8 3PX -0.00674 0.00642 -0.00230 0.00502 0.00172 9 3PY 0.00389 -0.00371 0.00502 0.00350 -0.00099 10 3PZ -0.00346 0.00048 -0.00556 0.00321 -0.00288 11 3 H 1S -0.09900 0.14866 0.23678 0.13670 0.02331 12 2S -0.06783 0.15562 0.25781 0.14885 -0.09517 13 3PX 0.00674 -0.00642 -0.00230 -0.00502 -0.00172 14 3PY 0.00389 -0.00371 -0.00502 0.00350 -0.00099 15 3PZ -0.00346 0.00048 0.00556 0.00321 -0.00288 16 4 H 1S 0.07674 0.04376 0.00000 -0.08816 -0.10246 17 2S 0.04589 0.06721 0.00000 -0.11292 -0.76827 18 3PX 0.00000 0.00000 -0.00130 0.00000 0.00000 19 3PY -0.00671 -0.00222 0.00000 0.00236 -0.01131 20 3PZ 0.00749 0.00841 0.00000 -0.00282 -0.00071 21 5 H 1S 0.07674 0.04376 0.07635 0.04408 -0.10246 22 2S 0.04589 0.06721 0.09779 0.05646 -0.76827 23 3PX 0.00581 0.00193 0.00145 0.00159 0.00980 24 3PY 0.00336 0.00111 0.00159 -0.00038 0.00566 25 3PZ 0.00749 0.00841 0.00244 0.00141 -0.00071 26 6 H 1S 0.07674 0.04376 -0.07635 0.04408 -0.10246 27 2S 0.04589 0.06721 -0.09779 0.05646 -0.76827 28 3PX -0.00581 -0.00193 0.00145 -0.00159 -0.00980 29 3PY 0.00336 0.00111 -0.00159 -0.00038 0.00566 30 3PZ 0.00749 0.00841 -0.00244 0.00141 -0.00071 31 7 B 1S 0.16693 -0.09259 0.00000 0.00000 -0.01152 32 2S -0.23274 0.15141 0.00000 0.00000 0.01001 33 2PX 0.00000 0.00000 0.38465 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.38465 0.00000 35 2PZ -0.08283 -0.28271 0.00000 0.00000 -0.08968 36 3S -0.12902 0.07277 0.00000 0.00000 0.22993 37 3PX 0.00000 0.00000 0.17869 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17869 0.00000 39 3PZ -0.01357 -0.03640 0.00000 0.00000 -0.16899 40 4XX 0.00748 0.01877 0.00000 0.02020 -0.00285 41 4YY 0.00748 0.01877 0.00000 -0.02020 -0.00285 42 4ZZ -0.01139 -0.03182 0.00000 0.00000 -0.00029 43 4XY 0.00000 0.00000 0.02332 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00972 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00972 0.00000 46 8 N 1S 0.00333 0.04632 0.00000 0.00000 -0.12917 47 2S -0.00813 -0.11865 0.00000 0.00000 0.21716 48 2PX 0.00000 0.00000 -0.08030 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.08030 0.00000 50 2PZ 0.41966 0.35065 0.00000 0.00000 0.21471 51 3S 0.00207 -0.17264 0.00000 0.00000 1.49471 52 3PX 0.00000 0.00000 -0.03985 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.03985 0.00000 54 3PZ 0.24347 0.20159 0.00000 0.00000 0.33799 55 4XX 0.00289 0.00084 0.00000 0.00699 -0.03698 56 4YY 0.00289 0.00084 0.00000 -0.00699 -0.03698 57 4ZZ -0.00698 0.00731 0.00000 0.00000 -0.02050 58 4XY 0.00000 0.00000 0.00807 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01963 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01963 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.06733 0.06733 0.23254 0.24783 0.24783 1 1 H 1S 0.00000 -0.03026 0.02548 0.11083 0.00000 2 2S 0.00000 -0.06649 0.60586 2.17849 0.00000 3 3PX -0.00191 0.00000 0.00000 0.00000 0.01446 4 3PY 0.00000 -0.00138 -0.00374 0.00142 0.00000 5 3PZ 0.00000 0.00220 0.01375 0.00172 0.00000 6 2 H 1S 0.02620 0.01513 0.02548 -0.05542 0.09598 7 2S 0.05758 0.03325 0.60586 -1.08924 1.88662 8 3PX 0.00056 0.00142 -0.00324 0.00565 0.00468 9 3PY -0.00142 0.00109 0.00187 0.01120 0.00565 10 3PZ -0.00190 -0.00110 0.01375 -0.00086 0.00149 11 3 H 1S -0.02620 0.01513 0.02548 -0.05542 -0.09598 12 2S -0.05758 0.03325 0.60586 -1.08924 -1.88662 13 3PX 0.00056 -0.00142 0.00324 -0.00565 0.00468 14 3PY 0.00142 0.00109 0.00187 0.01120 -0.00565 15 3PZ 0.00190 -0.00110 0.01375 -0.00086 -0.00149 16 4 H 1S 0.00000 0.17024 -0.04454 -0.07153 0.00000 17 2S 0.00000 1.30378 -0.40054 -0.05361 0.00000 18 3PX 0.00931 0.00000 0.00000 0.00000 -0.00171 19 3PY 0.00000 0.00815 -0.00184 -0.00011 0.00000 20 3PZ 0.00000 0.00738 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0.00034 0.00010 54 3PZ 0.01127 0.00975 0.00039 0.00013 0.00115 55 4XX 0.00079 0.00112 0.00001 -0.00005 -0.00001 56 4YY -0.00082 -0.00089 -0.00008 0.00000 -0.00002 57 4ZZ -0.00033 0.00004 -0.00004 -0.00001 0.00000 58 4XY 0.00150 0.00029 0.00004 -0.00001 0.00002 59 4XZ 0.00151 0.00032 0.00004 0.00005 -0.00001 60 4YZ 0.00050 0.00011 0.00005 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.19404 27 2S 0.08154 0.09559 28 3PX 0.00000 0.00000 0.00073 29 3PY 0.00000 0.00000 0.00000 0.00038 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 31 7 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00015 0.00000 0.00000 0.00003 33 2PX -0.00044 -0.00391 0.00000 0.00000 0.00005 34 2PY -0.00015 -0.00130 0.00000 0.00000 0.00002 35 2PZ -0.00076 -0.00657 0.00000 0.00000 0.00022 36 3S -0.00184 -0.00087 -0.00005 -0.00002 0.00002 37 3PX -0.00289 -0.00741 0.00001 -0.00001 0.00005 38 3PY -0.00096 -0.00247 -0.00001 -0.00001 0.00002 39 3PZ -0.00163 -0.00279 -0.00004 -0.00001 0.00006 40 4XX 0.00002 0.00049 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00072 0.00000 0.00000 0.00002 43 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 44 4XZ 0.00011 0.00029 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 46 8 N 1S -0.00093 -0.00002 -0.00012 -0.00004 -0.00003 47 2S 0.01783 -0.00129 0.00238 0.00079 0.00064 48 2PX 0.04916 0.02443 0.00118 0.00156 0.00068 49 2PY 0.01639 0.00814 0.00156 0.00003 0.00023 50 2PZ 0.00953 0.00592 0.00089 0.00030 0.00056 51 3S 0.03252 -0.00606 0.00197 0.00066 0.00058 52 3PX 0.05466 0.03787 0.00003 0.00065 0.00029 53 3PY 0.01822 0.01262 0.00065 0.00034 0.00010 54 3PZ 0.01127 0.00975 0.00039 0.00013 0.00115 55 4XX 0.00079 0.00112 0.00001 -0.00005 -0.00001 56 4YY -0.00082 -0.00089 -0.00008 0.00000 -0.00002 57 4ZZ -0.00033 0.00004 -0.00004 -0.00001 0.00000 58 4XY 0.00150 0.00029 0.00004 -0.00001 0.00002 59 4XZ 0.00151 0.00032 0.00004 0.00005 -0.00001 60 4YZ 0.00050 0.00011 0.00005 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00149 0.16845 33 2PX 0.00000 0.00000 0.30638 34 2PY 0.00000 0.00000 0.00000 0.30638 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.18317 36 3S -0.02205 0.06428 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08539 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08539 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01329 40 4XX -0.00197 0.00009 0.00000 0.00000 0.00000 41 4YY -0.00197 0.00009 0.00000 0.00000 0.00000 42 4ZZ -0.00174 -0.00235 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00022 0.00000 0.00000 -0.00210 47 2S -0.00010 0.00307 0.00000 0.00000 0.03206 48 2PX 0.00000 0.00000 0.00062 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00062 0.00000 50 2PZ -0.00089 0.01493 0.00000 0.00000 0.06595 51 3S -0.00047 0.00042 0.00000 0.00000 0.05569 52 3PX 0.00000 0.00000 0.00206 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00206 0.00000 54 3PZ -0.00567 0.02737 0.00000 0.00000 0.05010 55 4XX 0.00000 -0.00021 0.00000 0.00000 -0.00033 56 4YY 0.00000 -0.00021 0.00000 0.00000 -0.00033 57 4ZZ -0.00011 0.00129 0.00000 0.00000 -0.00158 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00197 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00197 0.00000 36 37 38 39 40 36 3S 0.04666 37 3PX 0.00000 0.06389 38 3PY 0.00000 0.00000 0.06389 39 3PZ 0.00000 0.00000 0.00000 0.00326 40 4XX 0.00109 0.00000 0.00000 0.00000 0.00195 41 4YY 0.00109 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.00128 0.00000 0.00000 0.00000 -0.00047 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00063 0.00000 0.00000 0.00005 0.00000 47 2S -0.00930 0.00000 0.00000 -0.00033 -0.00039 48 2PX 0.00000 -0.00448 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00448 0.00000 0.00000 50 2PZ 0.00822 0.00000 0.00000 0.00401 -0.00104 51 3S -0.02386 0.00000 0.00000 0.00166 -0.00251 52 3PX 0.00000 -0.00790 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00790 0.00000 0.00000 54 3PZ 0.01688 0.00000 0.00000 0.00291 -0.00422 55 4XX -0.00007 0.00000 0.00000 0.00000 0.00003 56 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00098 0.00000 0.00000 -0.00007 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00080 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00080 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00195 42 4ZZ -0.00047 0.00318 43 4XY 0.00000 0.00000 0.00109 44 4XZ 0.00000 0.00000 0.00000 0.00041 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 46 8 N 1S 0.00000 -0.00039 0.00000 0.00000 0.00000 47 2S -0.00039 0.00684 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00153 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00153 50 2PZ -0.00104 0.01019 0.00000 0.00000 0.00000 51 3S -0.00251 0.01054 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00149 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00149 54 3PZ -0.00422 0.00804 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 56 4YY 0.00003 -0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00028 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 -0.00019 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 46 47 48 49 50 46 8 N 1S 2.05960 47 2S -0.02731 0.41577 48 2PX 0.00000 0.00000 0.48036 49 2PY 0.00000 0.00000 0.00000 0.48036 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.59999 51 3S -0.03332 0.34048 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13650 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13650 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.18012 55 4XX -0.00069 -0.00429 0.00000 0.00000 0.00000 56 4YY -0.00069 -0.00429 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00565 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 0.47060 52 3PX 0.00000 0.14388 53 3PY 0.00000 0.00000 0.14388 54 3PZ 0.00000 0.00000 0.00000 0.20052 55 4XX -0.00434 0.00000 0.00000 0.00000 0.00059 56 4YY -0.00434 0.00000 0.00000 0.00000 -0.00003 57 4ZZ -0.00638 0.00000 0.00000 0.00000 0.00007 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 0.00059 57 4ZZ 0.00007 0.00046 58 4XY 0.00000 0.00000 0.00046 59 4XZ 0.00000 0.00000 0.00000 0.00116 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 Gross orbital populations: 1 1 1 H 1S 0.54596 2 2S 0.55151 3 3PX 0.00168 4 3PY 0.00404 5 3PZ 0.00149 6 2 H 1S 0.54596 7 2S 0.55151 8 3PX 0.00345 9 3PY 0.00227 10 3PZ 0.00149 11 3 H 1S 0.54596 12 2S 0.55151 13 3PX 0.00345 14 3PY 0.00227 15 3PZ 0.00149 16 4 H 1S 0.46661 17 2S 0.21260 18 3PX 0.00271 19 3PY 0.01193 20 3PZ 0.00505 21 5 H 1S 0.46661 22 2S 0.21260 23 3PX 0.00962 24 3PY 0.00501 25 3PZ 0.00505 26 6 H 1S 0.46661 27 2S 0.21260 28 3PX 0.00962 29 3PY 0.00501 30 3PZ 0.00505 31 7 B 1S 1.99128 32 2S 0.50952 33 2PX 0.64588 34 2PY 0.64588 35 2PZ 0.43646 36 3S 0.21168 37 3PX 0.27132 38 3PY 0.27132 39 3PZ 0.02200 40 4XX 0.00698 41 4YY 0.00698 42 4ZZ 0.01643 43 4XY 0.00911 44 4XZ 0.00624 45 4YZ 0.00624 46 8 N 1S 1.99176 47 2S 0.80103 48 2PX 0.76845 49 2PY 0.76845 50 2PZ 0.92182 51 3S 0.85645 52 3PX 0.46132 53 3PY 0.46132 54 3PZ 0.50851 55 4XX -0.00831 56 4YY -0.00831 57 4ZZ -0.01167 58 4XY 0.00419 59 4XZ 0.00846 60 4YZ 0.00846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748049 -0.017988 -0.017988 0.005359 -0.003238 -0.003238 2 H -0.017988 0.748049 -0.017988 -0.003238 -0.003238 0.005359 3 H -0.017988 -0.017988 0.748049 -0.003238 0.005359 -0.003238 4 H 0.005359 -0.003238 -0.003238 0.454244 -0.021400 -0.021400 5 H -0.003238 -0.003238 0.005359 -0.021400 0.454244 -0.021400 6 H -0.003238 0.005359 -0.003238 -0.021400 -0.021400 0.454244 7 B 0.422631 0.422631 0.422631 -0.033102 -0.033102 -0.033102 8 N -0.028915 -0.028915 -0.028915 0.321676 0.321676 0.321676 7 8 1 H 0.422631 -0.028915 2 H 0.422631 -0.028915 3 H 0.422631 -0.028915 4 H -0.033102 0.321676 5 H -0.033102 0.321676 6 H -0.033102 0.321676 7 B 3.638020 0.250723 8 N 0.250723 6.402932 Mulliken charges: 1 1 H -0.104674 2 H -0.104674 3 H -0.104674 4 H 0.301097 5 H 0.301097 6 H 0.301097 7 B -0.057330 8 N -0.531939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371353 8 N 0.371353 Electronic spatial extent (au): = 109.4352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6590 Tot= 5.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9509 YY= -14.9509 ZZ= -16.1906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4132 YY= 0.4132 ZZ= -0.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9449 ZZZ= 15.6046 XYY= 0.0000 XXY= -1.9449 XXZ= 7.5287 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5287 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3540 YYYY= -31.3540 ZZZZ= -95.5929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2089 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4513 XXZZ= -20.6859 YYZZ= -20.6859 XXYZ= -1.2089 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172818509765D+01 E-N=-2.756684714956D+02 KE= 8.241646843893D+01 Symmetry A' KE= 7.832415872068D+01 Symmetry A" KE= 4.092309718249D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.437599 21.961233 2 (A1)--O -6.624364 10.785403 3 (A1)--O -0.923931 1.855977 4 (E)--O -0.526615 1.264878 5 (E)--O -0.526615 1.264878 6 (A1)--O -0.518877 1.339972 7 (A1)--O -0.365334 1.173340 8 (E)--O -0.255214 0.781277 9 (E)--O -0.255214 0.781277 10 (A1)--V -0.000279 1.164032 11 (E)--V 0.067334 1.162857 12 (E)--V 0.067334 1.162857 13 (A1)--V 0.232542 0.919078 14 (E)--V 0.247827 0.654661 15 (E)--V 0.247827 0.654661 16 (A1)--V 0.298027 1.122410 17 (E)--V 0.451270 1.358773 18 (E)--V 0.451270 1.358773 19 (A1)--V 0.499919 1.736167 20 (A1)--V 0.670935 2.016908 21 (E)--V 0.693214 1.728025 22 (E)--V 0.693214 1.728025 23 (A1)--V 0.736556 2.343663 24 (E)--V 0.756681 2.808285 25 (E)--V 0.756681 2.808285 26 (A1)--V 0.867421 2.115134 27 (E)--V 0.976823 2.053024 28 (E)--V 0.976823 2.053024 29 (A1)--V 1.136979 2.639058 30 (E)--V 1.201167 2.124616 31 (E)--V 1.201167 2.124616 32 (A1)--V 1.438299 2.440466 33 (E)--V 1.585386 2.559922 34 (E)--V 1.585386 2.559922 35 (A1)--V 1.782171 3.126860 36 (E)--V 1.941870 3.000386 37 (E)--V 1.941870 3.000386 38 (A2)--V 1.956296 2.824167 39 (E)--V 2.012874 3.248469 40 (E)--V 2.012874 3.248469 41 (A2)--V 2.127576 2.824056 42 (E)--V 2.253905 3.105354 43 (E)--V 2.253905 3.105354 44 (A1)--V 2.343122 3.794696 45 (E)--V 2.457233 3.281803 46 (E)--V 2.457233 3.281803 47 (A1)--V 2.580374 3.657180 48 (A1)--V 2.685574 3.451603 49 (E)--V 2.734079 3.770627 50 (E)--V 2.734079 3.770627 51 (E)--V 2.874920 3.790405 52 (E)--V 2.874920 3.790405 53 (A1)--V 2.941551 5.036419 54 (E)--V 3.255819 4.690381 55 (E)--V 3.255819 4.690381 56 (A1)--V 3.282713 4.365782 57 (E)--V 3.489489 4.927180 58 (E)--V 3.489489 4.927180 59 (A1)--V 3.632660 8.031258 60 (A1)--V 4.071867 9.378394 Total kinetic energy from orbitals= 8.241646843893D+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: erhw_nh3bh3_repeat 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) 1.03330 0.10853 2 H 1 S Ryd( 2S) 0.00015 0.83308 3 H 1 px Ryd( 2p) 0.00002 2.40617 4 H 1 py Ryd( 2p) 0.00026 3.02138 5 H 1 pz Ryd( 2p) 0.00013 2.46889 6 H 2 S Val( 1S) 1.03330 0.10853 7 H 2 S Ryd( 2S) 0.00015 0.83308 8 H 2 px Ryd( 2p) 0.00020 2.86758 9 H 2 py Ryd( 2p) 0.00008 2.55997 10 H 2 pz Ryd( 2p) 0.00013 2.46889 11 H 3 S Val( 1S) 1.03330 0.10853 12 H 3 S Ryd( 2S) 0.00015 0.83308 13 H 3 px Ryd( 2p) 0.00020 2.86758 14 H 3 py Ryd( 2p) 0.00008 2.55997 15 H 3 pz Ryd( 2p) 0.00013 2.46889 16 H 4 S Val( 1S) 0.54475 0.01320 17 H 4 S Ryd( 2S) 0.00173 0.61369 18 H 4 px Ryd( 2p) 0.00013 2.22602 19 H 4 py Ryd( 2p) 0.00067 2.74413 20 H 4 pz Ryd( 2p) 0.00028 2.30916 21 H 5 S Val( 1S) 0.54475 0.01320 22 H 5 S Ryd( 2S) 0.00173 0.61369 23 H 5 px Ryd( 2p) 0.00054 2.61461 24 H 5 py Ryd( 2p) 0.00027 2.35555 25 H 5 pz Ryd( 2p) 0.00028 2.30916 26 H 6 S Val( 1S) 0.54475 0.01320 27 H 6 S Ryd( 2S) 0.00173 0.61369 28 H 6 px Ryd( 2p) 0.00054 2.61461 29 H 6 py Ryd( 2p) 0.00027 2.35555 30 H 6 pz Ryd( 2p) 0.00028 2.30916 31 B 7 S Cor( 1S) 1.99932 -6.51217 32 B 7 S Val( 2S) 0.76060 0.17438 33 B 7 S Ryd( 3S) 0.00048 1.01394 34 B 7 S Ryd( 4S) 0.00004 3.24951 35 B 7 px Val( 2p) 0.99678 0.15231 36 B 7 px Ryd( 3p) 0.00194 0.43747 37 B 7 py Val( 2p) 0.99678 0.15231 38 B 7 py Ryd( 3p) 0.00194 0.43747 39 B 7 pz Val( 2p) 0.51068 0.15452 40 B 7 pz Ryd( 3p) 0.00320 0.47114 41 B 7 dxy Ryd( 3d) 0.00080 2.04062 42 B 7 dxz Ryd( 3d) 0.00014 1.93957 43 B 7 dyz Ryd( 3d) 0.00014 1.93957 44 B 7 dx2y2 Ryd( 3d) 0.00080 2.04062 45 B 7 dz2 Ryd( 3d) 0.00159 2.02689 46 N 8 S Cor( 1S) 1.99958 -14.28343 47 N 8 S Val( 2S) 1.46371 -0.70788 48 N 8 S Ryd( 3S) 0.00018 1.47368 49 N 8 S Ryd( 4S) 0.00001 3.77504 50 N 8 px Val( 2p) 1.45329 -0.30457 51 N 8 px Ryd( 3p) 0.00005 0.80715 52 N 8 py Val( 2p) 1.45329 -0.30457 53 N 8 py Ryd( 3p) 0.00005 0.80715 54 N 8 pz Val( 2p) 1.60659 -0.31856 55 N 8 pz Ryd( 3p) 0.00081 0.78480 56 N 8 dxy Ryd( 3d) 0.00043 2.27365 57 N 8 dxz Ryd( 3d) 0.00098 2.11912 58 N 8 dyz Ryd( 3d) 0.00098 2.11912 59 N 8 dx2y2 Ryd( 3d) 0.00043 2.27365 60 N 8 dz2 Ryd( 3d) 0.00009 2.38509 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03387 0.00000 1.03330 0.00057 1.03387 H 2 -0.03387 0.00000 1.03330 0.00057 1.03387 H 3 -0.03387 0.00000 1.03330 0.00057 1.03387 H 4 0.45243 0.00000 0.54475 0.00282 0.54757 H 5 0.45243 0.00000 0.54475 0.00282 0.54757 H 6 0.45243 0.00000 0.54475 0.00282 0.54757 B 7 -0.27522 1.99932 3.26484 0.01106 5.27522 N 8 -0.98045 1.99958 5.97687 0.00400 7.98045 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.03) H 2 1S( 1.03) H 3 1S( 1.03) H 4 1S( 0.54) H 5 1S( 0.54) H 6 1S( 0.54) B 7 [core]2S( 0.76)2p( 2.50)3p( 0.01) N 8 [core]2S( 1.46)2p( 4.51) 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 17.91319 0.08681 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91429 ( 99.388% of 14) ================== ============================ Total Lewis 17.91319 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07363 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08681 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97916) BD ( 1) H 1 - B 7 ( 52.09%) 0.7217* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0000 0.0155 0.0111 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.0000 0.0000 -0.8160 0.0152 -0.2528 -0.0216 0.0000 0.0000 0.0050 -0.0230 -0.0129 2. (1.97916) BD ( 1) H 2 - B 7 ( 52.09%) 0.7217* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0135 -0.0078 0.0111 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.7067 0.0132 0.4080 -0.0076 -0.2528 -0.0216 -0.0199 0.0044 -0.0025 0.0115 -0.0129 3. (1.97916) BD ( 1) H 3 - B 7 ( 52.09%) 0.7217* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0135 -0.0078 0.0111 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.7067 -0.0132 0.4080 -0.0076 -0.2528 -0.0216 0.0199 -0.0044 -0.0025 0.0115 -0.0129 4. (1.99390) BD ( 1) H 4 - N 8 ( 26.69%) 0.5167* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0000 -0.0346 -0.0052 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.0000 0.0000 0.8162 0.0030 0.3829 0.0059 0.0000 0.0000 0.0162 -0.0135 -0.0033 5. (1.99390) BD ( 1) H 5 - N 8 ( 26.69%) 0.5167* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0300 -0.0173 0.0052 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 0.7069 0.0026 0.4081 0.0015 -0.3829 -0.0059 -0.0117 0.0140 0.0081 -0.0067 0.0033 6. (1.99390) BD ( 1) H 6 - N 8 ( 26.69%) 0.5167* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0300 0.0173 -0.0052 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.7069 0.0026 -0.4081 -0.0015 0.3829 0.0059 -0.0117 0.0140 -0.0081 0.0067 -0.0033 7. (1.99509) BD ( 1) B 7 - N 8 ( 20.82%) 0.4563* B 7 s( 19.45%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8943 -0.0551 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 79.18%) 0.8898* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) -0.0001 -0.6631 -0.0067 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7483 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0046 8. (1.99932) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99959) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00015) RY*( 1) H 1 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0000 -0.0659 0.0693 11. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.46%)p99.99( 99.54%) 13. (0.00001) RY*( 4) H 1 s( 0.49%)p99.99( 99.51%) 14. (0.00015) RY*( 1) H 2 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0571 0.0330 0.0693 15. (0.00001) RY*( 2) H 2 s( 0.35%)p99.99( 99.65%) 16. (0.00002) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 17. (0.00001) RY*( 4) H 2 s( 0.49%)p99.99( 99.51%) 18. (0.00015) RY*( 1) H 3 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0571 0.0330 0.0693 19. (0.00001) RY*( 2) H 3 s( 0.35%)p99.99( 99.65%) 20. (0.00002) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 0.49%)p99.99( 99.51%) 22. (0.00185) RY*( 1) H 4 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9720 0.0000 0.0217 -0.2341 23. (0.00018) RY*( 2) H 4 s( 5.52%)p17.11( 94.48%) 0.0014 0.2350 0.0000 -0.0620 0.9700 24. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00185) RY*( 1) H 5 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9720 -0.0188 -0.0109 -0.2341 27. (0.00018) RY*( 2) H 5 s( 5.52%)p17.11( 94.48%) 0.0014 0.2350 0.0537 0.0310 0.9700 28. (0.00013) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 30. (0.00185) RY*( 1) H 6 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9720 0.0188 -0.0109 -0.2341 31. (0.00018) RY*( 2) H 6 s( 5.52%)p17.11( 94.48%) 0.0014 0.2350 -0.0537 0.0310 0.9700 32. (0.00013) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 34. (0.00180) RY*( 1) B 7 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 0.0000 0.0000 0.0000 -0.1167 0.2437 0.0000 0.0000 0.0000 35. (0.00180) RY*( 2) B 7 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 0.0000 0.0000 0.0000 0.2437 -0.1167 0.0000 36. (0.00113) RY*( 3) B 7 s( 7.81%)p10.98( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 0.0000 0.0000 0.0000 0.0000 0.0822 -0.9225 0.0000 0.0000 0.0000 0.0000 -0.2533 37. (0.00003) RY*( 4) B 7 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 38. (0.00000) RY*( 5) B 7 s( 93.75%)p 0.07( 6.25%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.53%)d64.53( 98.47%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.86%)d16.08( 94.14%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.60( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.36%)d72.67( 98.64%) 43. (0.00000) RY*(10) B 7 s( 3.02%)p 2.47( 7.47%)d29.61( 89.51%) 44. (0.00055) RY*( 1) N 8 s( 0.00%)p 1.00( 4.81%)d19.80( 95.19%) 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2181 0.0000 0.0000 0.0000 0.0000 -0.3040 0.9271 0.0000 0.0000 0.0000 45. (0.00055) RY*( 2) N 8 s( 0.00%)p 1.00( 4.81%)d19.80( 95.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2181 0.0000 0.0000 0.0000 0.0000 0.9271 -0.3040 0.0000 46. (0.00022) RY*( 3) N 8 s( 10.38%)p 8.55( 88.82%)d 0.08( 0.79%) 0.0000 0.0182 0.3096 -0.0875 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.9424 0.0000 0.0000 0.0000 0.0000 -0.0891 47. (0.00004) RY*( 4) N 8 s( 80.87%)p 0.14( 11.00%)d 0.10( 8.13%) 48. (0.00000) RY*( 5) N 8 s( 98.45%)p 0.00( 0.12%)d 0.01( 1.43%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 53. (0.00000) RY*(10) N 8 s( 10.33%)p 0.00( 0.03%)d 8.68( 89.64%) 54. (0.00565) BD*( 1) H 1 - B 7 ( 47.91%) 0.6922* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0000 -0.0155 -0.0111 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.0000 0.0000 0.8160 -0.0152 0.2528 0.0216 0.0000 0.0000 -0.0050 0.0230 0.0129 55. (0.00565) BD*( 1) H 2 - B 7 ( 47.91%) 0.6922* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0135 0.0078 -0.0111 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.7067 -0.0132 -0.4080 0.0076 0.2528 0.0216 0.0199 -0.0044 0.0025 -0.0115 0.0129 56. (0.00565) BD*( 1) H 3 - B 7 ( 47.91%) 0.6922* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0135 0.0078 -0.0111 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.7067 0.0132 -0.4080 0.0076 0.2528 0.0216 -0.0199 0.0044 0.0025 -0.0115 0.0129 57. (0.01793) BD*( 1) H 4 - N 8 ( 73.31%) 0.8562* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0000 -0.0346 -0.0052 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.0000 0.0000 0.8162 0.0030 0.3829 0.0059 0.0000 0.0000 0.0162 -0.0135 -0.0033 58. (0.01793) BD*( 1) H 5 - N 8 ( 73.31%) 0.8562* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0300 -0.0173 0.0052 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 0.7069 0.0026 0.4081 0.0015 -0.3829 -0.0059 -0.0117 0.0140 0.0081 -0.0067 0.0033 59. (0.01793) BD*( 1) H 6 - N 8 ( 73.31%) 0.8562* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0300 0.0173 -0.0052 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.7069 0.0026 -0.4081 -0.0015 0.3829 0.0059 -0.0117 0.0140 -0.0081 0.0067 -0.0033 60. (0.00289) BD*( 1) B 7 - N 8 ( 79.18%) 0.8898* B 7 s( 19.45%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8943 -0.0551 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 20.82%) -0.4563* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) -0.0001 -0.6631 -0.0067 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7483 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0046 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 - B 7 69.3 90.0 -- -- -- 108.9 270.0 1.8 2. BD ( 1) H 2 - B 7 69.3 330.0 -- -- -- 108.9 150.0 1.8 3. BD ( 1) H 3 - B 7 69.3 210.0 -- -- -- 108.9 30.0 1.8 4. BD ( 1) H 4 - N 8 110.7 270.0 -- -- -- 64.6 90.0 4.7 5. BD ( 1) H 5 - N 8 110.7 30.0 -- -- -- 64.6 210.0 4.7 6. BD ( 1) H 6 - N 8 110.7 150.0 -- -- -- 64.6 330.0 4.7 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 - B 7 / 55. BD*( 1) H 2 - B 7 0.98 0.96 0.027 1. BD ( 1) H 1 - B 7 / 56. BD*( 1) H 3 - B 7 0.98 0.96 0.027 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 3.99 0.60 0.044 2. BD ( 1) H 2 - B 7 / 54. BD*( 1) H 1 - B 7 0.98 0.96 0.027 2. BD ( 1) H 2 - B 7 / 56. BD*( 1) H 3 - B 7 0.98 0.96 0.027 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 3.99 0.60 0.044 3. BD ( 1) H 3 - B 7 / 54. BD*( 1) H 1 - B 7 0.98 0.96 0.027 3. BD ( 1) H 3 - B 7 / 55. BD*( 1) H 2 - B 7 0.98 0.96 0.027 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 3.99 0.60 0.044 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.95 1.17 0.030 4. BD ( 1) H 4 - N 8 / 54. BD*( 1) H 1 - B 7 1.22 1.25 0.035 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.90 1.04 0.027 5. BD ( 1) H 5 - N 8 / 34. RY*( 1) B 7 0.72 1.17 0.026 5. BD ( 1) H 5 - N 8 / 56. BD*( 1) H 3 - B 7 1.22 1.25 0.035 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.90 1.04 0.027 6. BD ( 1) H 6 - N 8 / 34. RY*( 1) B 7 0.72 1.17 0.026 6. BD ( 1) H 6 - N 8 / 55. BD*( 1) H 2 - B 7 1.22 1.25 0.035 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.90 1.04 0.027 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.00 0.96 0.028 8. CR ( 1) B 7 / 57. BD*( 1) H 4 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 58. BD*( 1) H 5 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 59. BD*( 1) H 6 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 0.60 6.93 0.058 9. CR ( 1) N 8 / 36. RY*( 3) B 7 1.66 14.99 0.141 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 1.48 14.70 0.132 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.97916 -0.33929 57(v),55(g),56(g) 2. BD ( 1) H 2 - B 7 1.97916 -0.33929 59(v),54(g),56(g) 3. BD ( 1) H 3 - B 7 1.97916 -0.33929 58(v),54(g),55(g) 4. BD ( 1) H 4 - N 8 1.99390 -0.62648 54(v),35(v),60(g) 5. BD ( 1) H 5 - N 8 1.99390 -0.62648 56(v),60(g),34(v) 6. BD ( 1) H 6 - N 8 1.99390 -0.62648 55(v),60(g),34(v) 7. BD ( 1) B 7 - N 8 1.99509 -0.70310 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99932 -6.51246 60(g),57(v),58(v),59(v) 9. CR ( 1) N 8 1.99959 -14.28341 36(v),60(g) 10. RY*( 1) H 1 0.00015 0.83782 11. RY*( 2) H 1 0.00002 2.40617 12. RY*( 3) H 1 0.00001 3.02641 13. RY*( 4) H 1 0.00001 2.45582 14. RY*( 1) H 2 0.00015 0.83782 15. RY*( 2) H 2 0.00001 2.87177 16. RY*( 3) H 2 0.00002 2.56130 17. RY*( 4) H 2 0.00001 2.45534 18. RY*( 1) H 3 0.00015 0.83782 19. RY*( 2) H 3 0.00001 2.87177 20. RY*( 3) H 3 0.00002 2.56130 21. RY*( 4) H 3 0.00001 2.45534 22. RY*( 1) H 4 0.00185 0.71242 23. RY*( 2) H 4 0.00018 2.18236 24. RY*( 3) H 4 0.00013 2.22602 25. RY*( 4) H 4 0.00001 2.76120 26. RY*( 1) H 5 0.00185 0.71242 27. RY*( 2) H 5 0.00018 2.18236 28. RY*( 3) H 5 0.00013 2.22602 29. RY*( 4) H 5 0.00001 2.76120 30. RY*( 1) H 6 0.00185 0.71242 31. RY*( 2) H 6 0.00018 2.18236 32. RY*( 3) H 6 0.00013 2.22602 33. RY*( 4) H 6 0.00001 2.76120 34. RY*( 1) B 7 0.00180 0.54285 35. RY*( 2) B 7 0.00180 0.54285 36. RY*( 3) B 7 0.00113 0.71150 37. RY*( 4) B 7 0.00003 0.87940 38. RY*( 5) B 7 0.00000 3.27029 39. RY*( 6) B 7 0.00000 2.01479 40. RY*( 7) B 7 0.00000 1.85516 41. RY*( 8) B 7 0.00000 1.86664 42. RY*( 9) B 7 0.00000 2.00332 43. RY*( 10) B 7 0.00000 1.86541 44. RY*( 1) N 8 0.00055 2.22322 45. RY*( 2) N 8 0.00055 2.22322 46. RY*( 3) N 8 0.00022 0.81952 47. RY*( 4) N 8 0.00004 1.48920 48. RY*( 5) N 8 0.00000 3.74677 49. RY*( 6) N 8 0.00000 2.09821 50. RY*( 7) N 8 0.00000 0.87432 51. RY*( 8) N 8 0.00000 0.87434 52. RY*( 9) N 8 0.00000 2.09819 53. RY*( 10) N 8 0.00000 2.36453 54. BD*( 1) H 1 - B 7 0.00565 0.62056 55. BD*( 1) H 2 - B 7 0.00565 0.62056 56. BD*( 1) H 3 - B 7 0.00565 0.62056 57. BD*( 1) H 4 - N 8 0.01793 0.25992 58. BD*( 1) H 5 - N 8 0.01793 0.25992 59. BD*( 1) H 6 - N 8 0.01793 0.25992 60. BD*( 1) B 7 - N 8 0.00289 0.41673 ------------------------------- Total Lewis 17.91319 ( 99.5177%) Valence non-Lewis 0.07363 ( 0.4091%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- 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 0.000000000 0.052319936 -0.011225594 2 1 0.045310393 -0.026159968 -0.011225594 3 1 -0.045310393 -0.026159968 -0.011225594 4 1 0.000000000 0.058002025 -0.015294293 5 1 -0.050231227 -0.029001012 -0.015294293 6 1 0.050231227 -0.029001013 -0.015294293 7 5 0.000000000 0.000000000 -0.017007422 8 7 0.000000000 0.000000000 0.096567084 ------------------------------------------------------------------- Cartesian Forces: Max 0.096567084 RMS 0.034760534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059660003 RMS 0.028222590 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 --- 0.00895 0.05925 0.05925 0.05928 0.05928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.32351 RFO step: Lambda=-6.00616689D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.06057481 RMS(Int)= 0.00109675 Iteration 2 RMS(Cart)= 0.00154686 RMS(Int)= 0.00020219 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 ClnCor: largest displacement from symmetrization is 8.25D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R2 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R3 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R4 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R5 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R6 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R7 2.83506 0.05068 0.00000 0.09786 0.09786 2.93293 A1 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A2 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A3 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A4 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A5 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A6 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A7 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A8 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A9 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A10 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A11 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A12 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.059660 0.000450 NO RMS Force 0.028223 0.000300 NO Maximum Displacement 0.124313 0.001800 NO RMS Displacement 0.060096 0.001200 NO Predicted change in Energy=-3.071294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.107130 -1.247179 2 1 0 0.958803 -0.553565 -1.247179 3 1 0 -0.958803 -0.553565 -1.247179 4 1 0 0.000000 -0.978938 1.083173 5 1 0 0.847785 0.489469 1.083173 6 1 0 -0.847785 0.489469 1.083173 7 5 0 0.000000 0.000000 -0.863077 8 7 0 0.000000 0.000000 0.688961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917606 0.000000 3 H 1.917606 1.917606 0.000000 4 H 3.127654 2.555540 2.555540 0.000000 5 H 2.555540 2.555540 3.127654 1.695570 0.000000 6 H 2.555540 3.127654 2.555540 1.695570 1.695570 7 B 1.171867 1.171867 1.171867 2.178579 2.178579 8 N 2.230331 2.230331 2.230331 1.055330 1.055330 6 7 8 6 H 0.000000 7 B 2.178579 0.000000 8 N 1.055330 1.552038 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.107130 -1.248031 2 1 0 -0.958803 0.553565 -1.248031 3 1 0 0.958803 0.553565 -1.248031 4 1 0 0.000000 0.978938 1.082321 5 1 0 -0.847785 -0.489469 1.082321 6 1 0 0.847785 -0.489469 1.082321 7 5 0 0.000000 0.000000 -0.863928 8 7 0 0.000000 0.000000 0.688110 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5326605 19.1463090 19.1463090 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.3772786526 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= 9.14D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=2594141. 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) = -83.2156833507 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0098 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 0.000000000 0.020421733 -0.000950118 2 1 0.017685740 -0.010210867 -0.000950118 3 1 -0.017685740 -0.010210867 -0.000950118 4 1 0.000000000 0.024543652 -0.008851431 5 1 -0.021255426 -0.012271826 -0.008851431 6 1 0.021255426 -0.012271826 -0.008851431 7 5 0.000000000 0.000000000 -0.025072625 8 7 0.000000000 0.000000000 0.054477273 ------------------------------------------------------------------- Cartesian Forces: Max 0.054477273 RMS 0.016946577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027922980 RMS 0.012287469 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05713 0.05713 0.06209 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16273 0.28458 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31995 0.34159 RFO step: Lambda=-1.86714397D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70740. Iteration 1 RMS(Cart)= 0.04352774 RMS(Int)= 0.00174679 Iteration 2 RMS(Cart)= 0.00177120 RMS(Int)= 0.00084991 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00084990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084990 ClnCor: largest displacement from symmetrization is 4.54D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R2 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R3 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R4 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R5 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R6 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R7 2.93293 0.02792 0.06923 0.03629 0.10552 3.03845 A1 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A2 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A3 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A4 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A5 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A6 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A7 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A8 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A9 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A10 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A11 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A12 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027923 0.000450 NO RMS Force 0.012287 0.000300 NO Maximum Displacement 0.093415 0.001800 NO RMS Displacement 0.043663 0.001200 NO Predicted change in Energy=-8.208293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.156564 -1.236218 2 1 0 1.001614 -0.578282 -1.236218 3 1 0 -1.001614 -0.578282 -1.236218 4 1 0 0.000000 -0.936393 1.079218 5 1 0 0.810940 0.468197 1.079218 6 1 0 -0.810940 0.468197 1.079218 7 5 0 0.000000 0.000000 -0.901505 8 7 0 0.000000 0.000000 0.706371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003227 0.000000 3 H 2.003227 2.003227 0.000000 4 H 3.121172 2.548081 2.548081 0.000000 5 H 2.548081 2.548081 3.121172 1.621881 0.000000 6 H 2.548081 3.121172 2.548081 1.621881 1.621881 7 B 1.204024 1.204024 1.204024 2.190912 2.190912 8 N 2.260817 2.260817 2.260817 1.007892 1.007892 6 7 8 6 H 0.000000 7 B 2.190912 0.000000 8 N 1.007892 1.607876 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.156564 -1.234333 2 1 0 -1.001614 0.578282 -1.234333 3 1 0 1.001614 0.578282 -1.234333 4 1 0 0.000000 0.936393 1.081103 5 1 0 -0.810940 -0.468197 1.081103 6 1 0 0.810940 -0.468197 1.081103 7 5 0 0.000000 0.000000 -0.899620 8 7 0 0.000000 0.000000 0.708256 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4815156 18.4338583 18.4338583 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.2017132304 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= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=2594141. 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) = -83.2234701102 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0090 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 0.000000000 0.003451321 0.000302306 2 1 0.002988932 -0.001725661 0.000302306 3 1 -0.002988932 -0.001725661 0.000302306 4 1 0.000000000 -0.009972792 0.002668662 5 1 0.008636691 0.004986396 0.002668662 6 1 -0.008636691 0.004986396 0.002668662 7 5 0.000000000 0.000000000 -0.014295495 8 7 0.000000000 0.000000000 0.005382590 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295495 RMS 0.004954281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013388578 RMS 0.004420415 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= -7.79D-03 DEPred=-8.21D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4498D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05752 0.06735 0.06735 Eigenvalues --- 0.13994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25165 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.32665 0.45668 RFO step: Lambda=-1.64354889D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01597. Iteration 1 RMS(Cart)= 0.01456719 RMS(Int)= 0.00014317 Iteration 2 RMS(Cart)= 0.00018076 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005206 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R2 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R3 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R4 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R5 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R6 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R7 3.03845 0.01339 -0.00169 0.05238 0.05070 3.08914 A1 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A2 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A3 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A4 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A5 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A6 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A7 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A8 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A9 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A10 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A11 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A12 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.013389 0.000450 NO RMS Force 0.004420 0.000300 NO Maximum Displacement 0.034627 0.001800 NO RMS Displacement 0.014507 0.001200 NO Predicted change in Energy=-8.268000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170627 -1.240248 2 1 0 1.013793 -0.585313 -1.240248 3 1 0 -1.013793 -0.585313 -1.240248 4 1 0 0.000000 -0.948504 1.086521 5 1 0 0.821428 0.474252 1.086521 6 1 0 -0.821428 0.474252 1.086521 7 5 0 0.000000 0.000000 -0.919828 8 7 0 0.000000 0.000000 0.714875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027585 0.000000 3 H 2.027585 2.027585 0.000000 4 H 3.147152 2.563891 2.563891 0.000000 5 H 2.563891 2.563891 3.147152 1.642857 0.000000 6 H 2.563891 3.147152 2.563891 1.642857 1.642857 7 B 1.213687 1.213687 1.213687 2.219256 2.219256 8 N 2.278788 2.278788 2.278788 1.018715 1.018715 6 7 8 6 H 0.000000 7 B 2.219256 0.000000 8 N 1.018715 1.634704 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170627 -1.237126 2 1 0 -1.013793 0.585313 -1.237126 3 1 0 1.013793 0.585313 -1.237126 4 1 0 0.000000 0.948504 1.089643 5 1 0 -0.821428 -0.474252 1.089643 6 1 0 0.821428 -0.474252 1.089643 7 5 0 0.000000 0.000000 -0.916706 8 7 0 0.000000 0.000000 0.717997 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6342442 17.9774129 17.9774129 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.7241124879 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= 1.08D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=2594141. 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) = -83.2244527865 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 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 0.000000000 -0.001134075 0.000720772 2 1 -0.000982138 0.000567037 0.000720772 3 1 0.000982138 0.000567037 0.000720772 4 1 0.000000000 -0.000468462 -0.000244748 5 1 0.000405700 0.000234231 -0.000244748 6 1 -0.000405700 0.000234231 -0.000244748 7 5 0.000000000 0.000000000 -0.008754320 8 7 0.000000000 0.000000000 0.007326250 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754320 RMS 0.002385434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006592005 RMS 0.001350257 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2529D+00 2.3453D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11260 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.21350 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.37461 0.45687 RFO step: Lambda=-2.01147682D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27239. Iteration 1 RMS(Cart)= 0.00672735 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004361 ClnCor: largest displacement from symmetrization is 4.69D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R3 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R4 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R5 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R6 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R7 3.08914 0.00659 0.01381 0.02573 0.03954 3.12868 A1 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A2 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A3 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A4 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A5 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A6 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A7 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A8 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A9 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A10 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A11 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A12 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.024612 0.001800 NO RMS Displacement 0.006707 0.001200 NO Predicted change in Energy=-1.405131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.173980 -1.242957 2 1 0 1.016696 -0.586990 -1.242957 3 1 0 -1.016696 -0.586990 -1.242957 4 1 0 0.000000 -0.949972 1.090939 5 1 0 0.822700 0.474986 1.090939 6 1 0 -0.822700 0.474986 1.090939 7 5 0 0.000000 0.000000 -0.932852 8 7 0 0.000000 0.000000 0.722773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033393 0.000000 3 H 2.033393 2.033393 0.000000 4 H 3.155668 2.571477 2.571477 0.000000 5 H 2.571477 2.571477 3.155668 1.645400 0.000000 6 H 2.571477 3.155668 2.571477 1.645400 1.645400 7 B 1.214246 1.214246 1.214246 2.235660 2.235660 8 N 2.289612 2.289612 2.289612 1.018819 1.018819 6 7 8 6 H 0.000000 7 B 2.235660 0.000000 8 N 1.018819 1.655625 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.173980 -1.239573 2 1 0 -1.016696 0.586990 -1.239573 3 1 0 1.016696 0.586990 -1.239573 4 1 0 0.000000 0.949972 1.094322 5 1 0 -0.822700 -0.474986 1.094322 6 1 0 0.822700 -0.474986 1.094322 7 5 0 0.000000 0.000000 -0.929469 8 7 0 0.000000 0.000000 0.726157 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2904405 17.6699824 17.6699824 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.5187647022 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=2594141. 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) = -83.2246394758 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 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 0.000000000 -0.001713845 0.000477582 2 1 -0.001484234 0.000856923 0.000477582 3 1 0.001484234 0.000856923 0.000477582 4 1 0.000000000 -0.000003793 -0.000200462 5 1 0.000003285 0.000001897 -0.000200462 6 1 -0.000003285 0.000001897 -0.000200462 7 5 0.000000000 0.000000000 -0.003659900 8 7 0.000000000 0.000000000 0.002828539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659900 RMS 0.001136738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227153 RMS 0.000723576 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2529D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19506 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.35037 0.47058 RFO step: Lambda=-3.46196245D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47687. Iteration 1 RMS(Cart)= 0.00359823 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 ClnCor: largest displacement from symmetrization is 3.16D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R4 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R5 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R6 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R7 3.12868 0.00223 0.01885 0.00223 0.02108 3.14976 A1 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A2 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A3 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A4 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A5 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A6 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A7 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A8 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A9 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A10 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A11 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A12 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012338 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-3.613192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.172503 -1.244805 2 1 0 1.015417 -0.586252 -1.244805 3 1 0 -1.015417 -0.586252 -1.244805 4 1 0 0.000000 -0.950827 1.093421 5 1 0 0.823441 0.475414 1.093421 6 1 0 -0.823441 0.475414 1.093421 7 5 0 0.000000 0.000000 -0.939382 8 7 0 0.000000 0.000000 0.727400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030835 0.000000 3 H 2.030835 2.030835 0.000000 4 H 3.158454 2.575129 2.575129 0.000000 5 H 2.575129 2.575129 3.158454 1.646881 0.000000 6 H 2.575129 3.158454 2.575129 1.646881 1.646881 7 B 1.211630 1.211630 1.211630 2.244183 2.244183 8 N 2.294418 2.294418 2.294418 1.018844 1.018844 6 7 8 6 H 0.000000 7 B 2.244183 0.000000 8 N 1.018844 1.666781 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.172503 -1.241512 2 1 0 -1.015417 0.586252 -1.241512 3 1 0 1.015417 0.586252 -1.241512 4 1 0 0.000000 0.950827 1.096713 5 1 0 -0.823441 -0.475414 1.096713 6 1 0 0.823441 -0.475414 1.096713 7 5 0 0.000000 0.000000 -0.936089 8 7 0 0.000000 0.000000 0.730692 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3495938 17.5133209 17.5133209 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4320055991 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246844439 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 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 0.000000000 -0.000773437 0.000177956 2 1 -0.000669816 0.000386718 0.000177956 3 1 0.000669816 0.000386718 0.000177956 4 1 0.000000000 0.000247827 -0.000138969 5 1 -0.000214625 -0.000123914 -0.000138969 6 1 0.000214625 -0.000123914 -0.000138969 7 5 0.000000000 0.000000000 -0.000646736 8 7 0.000000000 0.000000000 0.000529776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773437 RMS 0.000343435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793319 RMS 0.000277211 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 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2529D+00 7.3997D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18848 0.27781 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.48000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04866368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22653 -0.22653 Iteration 1 RMS(Cart)= 0.00100475 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 6.21D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R4 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R7 3.14976 0.00011 0.00478 -0.00235 0.00242 3.15218 A1 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A4 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A5 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A8 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A9 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A10 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A11 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A12 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.950926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350383777 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246889170 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000000000 -0.000114494 0.000039847 2 1 -0.000099155 0.000057247 0.000039847 3 1 0.000099155 0.000057247 0.000039847 4 1 0.000000000 0.000097691 -0.000051278 5 1 -0.000084603 -0.000048845 -0.000051278 6 1 0.000084603 -0.000048845 -0.000051278 7 5 0.000000000 0.000000000 -0.000021175 8 7 0.000000000 0.000000000 0.000055468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114494 RMS 0.000059208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120841 RMS 0.000057094 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.47D-06 DEPred=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 1.2529D+00 1.7691D-02 Trust test= 1.13D+00 RLast= 5.90D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08054 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.19827 0.23560 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.68872051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26830 -0.32537 0.05707 Iteration 1 RMS(Cart)= 0.00029307 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.00D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R2 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R3 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R4 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R5 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A8 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A10 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A11 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A12 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.604517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5969 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8743 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5969 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8689 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8689 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0296 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8689 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0296 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01934 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 4 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 7 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 8 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 9 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 12 2S 0.00008 0.00507 0.00792 0.00967 0.01675 13 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 14 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 15 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 16 4 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 17 2S -0.00040 0.00134 0.01201 0.15459 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 19 3PY 0.00008 -0.00013 -0.01846 -0.00935 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13830 -0.13701 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0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31530 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25533 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57287 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338485 0.338485 0.338485 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338485 5 H -0.017535 0.338485 6 H -0.017535 0.338485 7 B 3.582089 0.182850 8 N 0.182850 6.475917 Mulliken charges: 1 1 H -0.116958 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035636 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3935 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043503837766D+01 E-N=-2.729566544556D+02 KE= 8.236639954946D+01 Symmetry A' KE= 7.822411209475D+01 Symmetry A" KE= 4.142287454713D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413430 21.956808 2 (A1)--O -6.674653 10.799453 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547840 1.347938 5 (E)--O -0.547840 1.347938 6 (A1)--O -0.503767 1.216542 7 (A1)--O -0.346818 1.213971 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028116 1.063501 11 (E)--V 0.105803 1.056157 12 (E)--V 0.105803 1.056157 13 (A1)--V 0.185677 1.078833 14 (E)--V 0.220634 0.666550 15 (E)--V 0.220634 0.666550 16 (A1)--V 0.249557 1.207398 17 (E)--V 0.455003 1.389708 18 (E)--V 0.455003 1.389708 19 (A1)--V 0.478553 1.641499 20 (E)--V 0.652939 1.724202 21 (E)--V 0.652939 1.724202 22 (A1)--V 0.668619 2.060979 23 (A1)--V 0.788715 2.228178 24 (E)--V 0.801333 2.818011 25 (E)--V 0.801333 2.818011 26 (A1)--V 0.887373 2.302804 27 (E)--V 0.956546 2.076314 28 (E)--V 0.956546 2.076314 29 (A1)--V 0.999419 2.325148 30 (E)--V 1.184979 2.115827 31 (E)--V 1.184979 2.115827 32 (A1)--V 1.441477 2.589153 33 (E)--V 1.549011 2.505688 34 (E)--V 1.549011 2.505688 35 (A1)--V 1.660685 2.851520 36 (E)--V 1.760703 2.729966 37 (E)--V 1.760703 2.729966 38 (A2)--V 2.005151 2.906544 39 (A2)--V 2.086577 2.772312 40 (E)--V 2.180920 3.442018 41 (E)--V 2.180920 3.442018 42 (E)--V 2.270289 3.109387 43 (E)--V 2.270289 3.109387 44 (A1)--V 2.294351 3.614714 45 (E)--V 2.443097 3.301700 46 (E)--V 2.443097 3.301700 47 (A1)--V 2.447988 3.174359 48 (E)--V 2.691521 3.490054 49 (E)--V 2.691521 3.490054 50 (A1)--V 2.724464 3.721892 51 (E)--V 2.906421 3.974060 52 (E)--V 2.906421 3.974060 53 (A1)--V 3.040193 4.391608 54 (A1)--V 3.163389 5.630197 55 (E)--V 3.218767 4.592802 56 (E)--V 3.218767 4.592802 57 (E)--V 3.401672 5.212726 58 (E)--V 3.401672 5.212726 59 (A1)--V 3.637071 7.738859 60 (A1)--V 4.113348 9.217324 Total kinetic energy from orbitals= 8.236639954946D+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: erhw_nh3bh3_repeat 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) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33161 4 H 1 py Ryd( 2p) 0.00029 2.90375 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76071 9 H 2 py Ryd( 2p) 0.00008 2.47464 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76071 14 H 3 py Ryd( 2p) 0.00008 2.47464 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00022 2.29793 19 H 4 py Ryd( 2p) 0.00056 2.91464 20 H 4 pz Ryd( 2p) 0.00031 2.37499 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76046 24 H 5 py Ryd( 2p) 0.00031 2.45211 25 H 5 pz Ryd( 2p) 0.00031 2.37499 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76046 29 H 6 py Ryd( 2p) 0.00031 2.45211 30 H 6 pz Ryd( 2p) 0.00031 2.37499 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04280 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98433 42 B 7 dxz Ryd( 3d) 0.00008 1.70339 43 B 7 dyz Ryd( 3d) 0.00008 1.70339 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98433 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62711 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79996 56 N 8 dxy Ryd( 3d) 0.00029 2.38734 57 N 8 dxz Ryd( 3d) 0.00111 2.16250 58 N 8 dyz Ryd( 3d) 0.00111 2.16250 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38734 60 N 8 dz2 Ryd( 3d) 0.00004 2.30072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96208 1.99973 5.95417 0.00819 7.96208 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.95( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.95( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.95( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0000 0.1385 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1199 -0.0692 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1199 -0.0692 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.30( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00001 2.90612 13. RY*( 4) H 1 0.00001 2.30137 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.76260 16. RY*( 3) H 2 0.00001 2.47513 17. RY*( 4) H 2 0.00001 2.30137 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76260 20. RY*( 3) H 3 0.00001 2.47513 21. RY*( 4) H 3 0.00001 2.30137 22. RY*( 1) H 4 0.00119 0.72000 23. RY*( 2) H 4 0.00022 2.29793 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96012 26. RY*( 1) H 5 0.00119 0.72000 27. RY*( 2) H 5 0.00022 2.29793 28. RY*( 3) H 5 0.00021 2.15136 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.72000 31. RY*( 2) H 6 0.00022 2.29793 32. RY*( 3) H 6 0.00021 2.15136 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95200 40. RY*( 7) B 7 0.00000 1.63079 41. RY*( 8) B 7 0.00000 1.63811 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83580 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82323 49. RY*( 6) N 8 0.00000 2.25287 50. RY*( 7) N 8 0.00000 0.76437 51. RY*( 8) N 8 0.00000 0.76598 52. RY*( 9) N 8 0.00000 2.25126 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41800 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-C266-001|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EWAL TER|23-Apr-2020|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine pop=(full,nbo)||erhw_nh3bh3_repeat||0,1|H,0.0000000 041,1.1709829812,-1.244964526|H,1.014101008,-0.5854914958,-1.244964526 |H,-1.0141010121,-0.5854914887,-1.244964526|H,-0.0000000033,-0.9507589 106,1.0935748897|H,0.8233813701,0.4753794507,1.0935748897|H,-0.8233813 668,0.4753794565,1.0935748897|B,0.,-0.0000000011,-0.9400143424|N,0.,-0 .0000000011,0.7280487868||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2 246889|RMSD=1.638e-009|RMSF=5.921e-005|Dipole=0.,0.,2.1894878|Quadrupo le=0.1321397,0.1321397,-0.2642794,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)] ||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 23 14:08:22 2020. 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=-5,75=-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: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.chk" ------------------ erhw_nh3bh3_repeat ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.0000000041,1.1709829812,-1.244964526 H,0,1.014101008,-0.5854914958,-1.244964526 H,0,-1.0141010121,-0.5854914887,-1.244964526 H,0,-0.0000000033,-0.9507589106,1.0935748897 H,0,0.8233813701,0.4753794507,1.0935748897 H,0,-0.8233813668,0.4753794565,1.0935748897 B,0,0.,-0.0000000011,-0.9400143424 N,0,0.,-0.0000000011,0.7280487868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.21 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.21 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0186 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0186 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0186 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8743 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8743 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5969 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.8743 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5969 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5969 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8689 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8689 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0296 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8689 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0296 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0296 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0 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 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350383777 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Gausian work\Level 2 lab class\second assessment\erhw_nh3bh3_repeat.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246889170 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -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 symmetry-blocked form, NReq=2563751. 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 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 3 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 4 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 12 2S 0.00008 0.00507 0.00792 0.01675 0.00967 13 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 14 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15459 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 22 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 27 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 54 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.10019 0.13724 -0.27187 0.00000 0.01760 2 2S -0.07595 0.14668 -0.31811 0.00000 -0.10497 3 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 4 3PY -0.00732 0.00599 -0.00558 0.00000 0.00167 5 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10019 0.13724 0.13593 -0.23544 0.01760 7 2S -0.07595 0.14668 0.15905 -0.27549 -0.10497 8 3PX -0.00634 0.00519 0.00477 -0.00283 0.00144 9 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 10 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 11 3 H 1S -0.10019 0.13724 0.13593 0.23544 0.01760 12 2S -0.07595 0.14668 0.15905 0.27549 -0.10497 13 3PX 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 14 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 15 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 16 4 H 1S 0.06601 0.04112 -0.06625 0.00000 -0.06482 17 2S 0.03295 0.06123 -0.06972 0.00000 -0.84306 18 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 19 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 20 3PZ 0.00819 0.00995 -0.00226 0.00000 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0.01772 -0.02099 0.00000 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 45 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 46 8 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02581 -0.12067 0.00000 0.00000 0.19937 48 2PX 0.00000 0.00000 0.00000 -0.07188 0.00000 49 2PY 0.00000 0.00000 -0.07188 0.00000 0.00000 50 2PZ 0.39115 0.38007 0.00000 0.00000 0.16052 51 3S -0.05278 -0.22895 0.00000 0.00000 1.77329 52 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 53 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 54 3PZ 0.24651 0.25603 0.00000 0.00000 0.30133 55 4XX 0.00144 -0.00034 0.00554 0.00000 -0.04114 56 4YY 0.00144 -0.00034 -0.00554 0.00000 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 60 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V 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0.00000 0.00572 0.00399 0.00000 -0.01848 21 5 H 1S 0.12017 -0.06938 -0.04232 0.04712 0.02720 22 2S 1.36125 -0.78592 -0.43321 0.08948 0.05166 23 3PX -0.00143 0.00554 0.00178 -0.00110 0.00019 24 3PY -0.00554 -0.00497 0.00103 0.00019 -0.00132 25 3PZ 0.00495 -0.00286 0.00399 0.01600 0.00924 26 6 H 1S -0.12017 -0.06938 -0.04232 -0.04712 0.02720 27 2S -1.36125 -0.78592 -0.43321 -0.08948 0.05166 28 3PX -0.00143 -0.00554 -0.00178 -0.00110 -0.00019 29 3PY 0.00554 -0.00497 0.00103 -0.00019 -0.00132 30 3PZ -0.00495 -0.00286 0.00399 -0.01600 0.00924 31 7 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 0.02363 0.00000 0.00000 33 2PX 0.03245 0.00000 0.00000 0.30283 0.00000 34 2PY 0.00000 -0.03245 0.00000 0.00000 0.30283 35 2PZ 0.00000 0.00000 0.36095 0.00000 0.00000 36 3S 0.00000 0.00000 0.16975 0.00000 0.00000 37 3PX -0.14047 0.00000 0.00000 1.89345 0.00000 38 3PY 0.00000 0.14047 0.00000 0.00000 1.89345 39 3PZ 0.00000 0.00000 1.36277 0.00000 0.00000 40 4XX 0.00000 -0.00413 0.01402 0.00000 -0.01681 41 4YY 0.00000 0.00413 0.01402 0.00000 0.01681 42 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 43 4XY 0.00477 0.00000 0.00000 -0.01941 0.00000 44 4XZ 0.00618 0.00000 0.00000 0.01424 0.00000 45 4YZ 0.00000 -0.00618 0.00000 0.00000 0.01424 46 8 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 47 2S 0.00000 0.00000 -0.04944 0.00000 0.00000 48 2PX 0.41470 0.00000 0.00000 -0.00565 0.00000 49 2PY 0.00000 -0.41470 0.00000 0.00000 -0.00565 50 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 51 3S 0.00000 0.00000 -0.17941 0.00000 0.00000 52 3PX 0.99877 0.00000 0.00000 -0.19376 0.00000 53 3PY 0.00000 -0.99877 0.00000 0.00000 -0.19376 54 3PZ 0.00000 0.00000 0.80213 0.00000 0.00000 55 4XX 0.00000 -0.01256 -0.00650 0.00000 0.00180 56 4YY 0.00000 0.01256 -0.00650 0.00000 -0.00180 57 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 58 4XY 0.01450 0.00000 0.00000 0.00208 0.00000 59 4XZ -0.00071 0.00000 0.00000 -0.03556 0.00000 60 4YZ 0.00000 0.00071 0.00000 0.00000 -0.03556 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24956 0.45500 0.45500 0.47855 0.65294 1 1 H 1S 0.00253 0.25205 0.00000 0.08517 0.00000 2 2S -1.37647 0.09206 0.00000 -0.07360 0.00000 3 3PX 0.00000 0.00000 0.00343 0.00000 -0.01911 4 3PY 0.00430 0.03810 0.00000 0.01105 0.00000 5 3PZ -0.00060 0.01107 0.00000 -0.00750 0.00000 6 2 H 1S 0.00253 -0.12603 0.21828 0.08517 0.10969 7 2S -1.37647 -0.04603 0.07972 -0.07360 -0.56148 8 3PX 0.00372 -0.01501 0.02943 0.00957 -0.01471 9 3PY -0.00215 0.01210 -0.01501 -0.00552 -0.00254 10 3PZ -0.00060 -0.00554 0.00959 -0.00750 -0.03837 11 3 H 1S 0.00253 -0.12603 -0.21828 0.08517 -0.10969 12 2S -1.37647 -0.04603 -0.07972 -0.07360 0.56148 13 3PX -0.00372 0.01501 0.02943 -0.00957 -0.01471 14 3PY -0.00215 0.01210 0.01501 -0.00552 0.00254 15 3PZ -0.00060 -0.00554 -0.00959 -0.00750 0.03837 16 4 H 1S -0.00704 -0.14161 0.00000 0.11974 0.00000 17 2S -0.04264 -0.10782 0.00000 -0.16126 0.00000 18 3PX 0.00000 0.00000 0.01614 0.00000 0.06574 19 3PY 0.00587 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1.28548 0.00000 40 4XX 0.03482 -0.03359 0.00000 -0.00084 0.00000 41 4YY 0.03482 0.03359 0.00000 -0.00084 0.00000 42 4ZZ 0.03510 0.00000 0.00000 -0.02944 0.00000 43 4XY 0.00000 0.00000 -0.03879 0.00000 0.02202 44 4XZ 0.00000 0.00000 0.01365 0.00000 0.13389 45 4YZ 0.00000 0.01365 0.00000 0.00000 0.00000 46 8 N 1S 0.04561 0.00000 0.00000 -0.00821 0.00000 47 2S -0.07648 0.00000 0.00000 0.15542 0.00000 48 2PX 0.00000 0.00000 0.05616 0.00000 -0.38437 49 2PY 0.00000 0.05616 0.00000 0.00000 0.00000 50 2PZ 0.09038 0.00000 0.00000 -0.05149 0.00000 51 3S -0.59495 0.00000 0.00000 -0.50759 0.00000 52 3PX 0.00000 0.00000 -0.06532 0.00000 1.17185 53 3PY 0.00000 -0.06532 0.00000 0.00000 0.00000 54 3PZ 0.54158 0.00000 0.00000 -0.09149 0.00000 55 4XX 0.00356 0.03141 0.00000 0.07585 0.00000 56 4YY 0.00356 -0.03141 0.00000 0.07585 0.00000 57 4ZZ 0.04105 0.00000 0.00000 -0.10742 0.00000 58 4XY 0.00000 0.00000 0.03627 0.00000 0.15757 59 4XZ 0.00000 0.00000 -0.02226 0.00000 -0.08018 60 4YZ 0.00000 -0.02226 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0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 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 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25351 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00107 4 3PY 0.00363 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00299 9 3PY 0.00171 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31530 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25533 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57287 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338485 0.338485 0.338485 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338485 5 H -0.017535 0.338485 6 H -0.017535 0.338485 7 B 3.582089 0.182850 8 N 0.182850 6.475917 Mulliken charges: 1 1 H -0.116958 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035636 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 APT charges: 1 1 H -0.235384 2 H -0.235385 3 H -0.235385 4 H 0.180593 5 H 0.180593 6 H 0.180593 7 B 0.527713 8 N -0.363334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178441 8 N 0.178444 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3935 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043503837766D+01 E-N=-2.729566543849D+02 KE= 8.236639951135D+01 Symmetry A' KE= 7.822411206921D+01 Symmetry A" KE= 4.142287442146D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413430 21.956808 2 (A1)--O -6.674653 10.799453 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547840 1.347938 5 (E)--O -0.547840 1.347938 6 (A1)--O -0.503767 1.216542 7 (A1)--O -0.346818 1.213971 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028116 1.063501 11 (E)--V 0.105803 1.056157 12 (E)--V 0.105803 1.056157 13 (A1)--V 0.185677 1.078833 14 (E)--V 0.220634 0.666550 15 (E)--V 0.220634 0.666550 16 (A1)--V 0.249557 1.207398 17 (E)--V 0.455003 1.389708 18 (E)--V 0.455003 1.389708 19 (A1)--V 0.478553 1.641499 20 (E)--V 0.652939 1.724202 21 (E)--V 0.652939 1.724202 22 (A1)--V 0.668619 2.060979 23 (A1)--V 0.788715 2.228178 24 (E)--V 0.801333 2.818011 25 (E)--V 0.801333 2.818011 26 (A1)--V 0.887373 2.302804 27 (E)--V 0.956546 2.076314 28 (E)--V 0.956546 2.076314 29 (A1)--V 0.999419 2.325148 30 (E)--V 1.184979 2.115827 31 (E)--V 1.184979 2.115827 32 (A1)--V 1.441477 2.589153 33 (E)--V 1.549011 2.505688 34 (E)--V 1.549011 2.505688 35 (A1)--V 1.660685 2.851520 36 (E)--V 1.760703 2.729966 37 (E)--V 1.760703 2.729966 38 (A2)--V 2.005151 2.906544 39 (A2)--V 2.086577 2.772312 40 (E)--V 2.180920 3.442018 41 (E)--V 2.180920 3.442018 42 (E)--V 2.270289 3.109387 43 (E)--V 2.270289 3.109387 44 (A1)--V 2.294351 3.614714 45 (E)--V 2.443097 3.301700 46 (E)--V 2.443097 3.301700 47 (A1)--V 2.447988 3.174359 48 (E)--V 2.691521 3.490054 49 (E)--V 2.691521 3.490054 50 (A1)--V 2.724464 3.721892 51 (E)--V 2.906421 3.974060 52 (E)--V 2.906421 3.974060 53 (A1)--V 3.040193 4.391608 54 (A1)--V 3.163389 5.630197 55 (E)--V 3.218767 4.592802 56 (E)--V 3.218767 4.592802 57 (E)--V 3.401672 5.212726 58 (E)--V 3.401672 5.212726 59 (A1)--V 3.637071 7.738859 60 (A1)--V 4.113348 9.217324 Total kinetic energy from orbitals= 8.236639951135D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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: erhw_nh3bh3_repeat 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) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33161 4 H 1 py Ryd( 2p) 0.00029 2.90375 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76071 9 H 2 py Ryd( 2p) 0.00008 2.47464 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76071 14 H 3 py Ryd( 2p) 0.00008 2.47464 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00022 2.29793 19 H 4 py Ryd( 2p) 0.00056 2.91464 20 H 4 pz Ryd( 2p) 0.00031 2.37499 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76046 24 H 5 py Ryd( 2p) 0.00031 2.45211 25 H 5 pz Ryd( 2p) 0.00031 2.37499 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76046 29 H 6 py Ryd( 2p) 0.00031 2.45211 30 H 6 pz Ryd( 2p) 0.00031 2.37499 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04280 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98433 42 B 7 dxz Ryd( 3d) 0.00008 1.70339 43 B 7 dyz Ryd( 3d) 0.00008 1.70339 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98433 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62711 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79996 56 N 8 dxy Ryd( 3d) 0.00029 2.38734 57 N 8 dxz Ryd( 3d) 0.00111 2.16250 58 N 8 dyz Ryd( 3d) 0.00111 2.16250 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38734 60 N 8 dz2 Ryd( 3d) 0.00004 2.30072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96208 1.99973 5.95417 0.00819 7.96208 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.95( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.95( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.95( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0000 0.1385 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1199 -0.0692 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1199 -0.0692 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.30( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00001 2.90612 13. RY*( 4) H 1 0.00001 2.30137 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.76260 16. RY*( 3) H 2 0.00001 2.47513 17. RY*( 4) H 2 0.00001 2.30137 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76260 20. RY*( 3) H 3 0.00001 2.47513 21. RY*( 4) H 3 0.00001 2.30137 22. RY*( 1) H 4 0.00119 0.72000 23. RY*( 2) H 4 0.00022 2.29793 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96012 26. RY*( 1) H 5 0.00119 0.72000 27. RY*( 2) H 5 0.00022 2.29793 28. RY*( 3) H 5 0.00021 2.15136 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.72000 31. RY*( 2) H 6 0.00022 2.29793 32. RY*( 3) H 6 0.00021 2.15136 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95200 40. RY*( 7) B 7 0.00000 1.63079 41. RY*( 8) B 7 0.00000 1.63811 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83580 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82323 49. RY*( 6) N 8 0.00000 2.25287 50. RY*( 7) N 8 0.00000 0.76437 51. RY*( 8) N 8 0.00000 0.76598 52. RY*( 9) N 8 0.00000 2.25126 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41800 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 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 --- -0.0252 -0.0029 0.0016 17.0275 17.0301 36.9251 Low frequencies --- 265.7528 632.2151 639.3365 Diagonal vibrational polarizability: 2.5468048 2.5468081 5.0259356 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 A2 A1 E Frequencies -- 265.7528 632.2151 639.3365 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1778 0.2517 IR Inten -- 0.0000 14.0334 3.5498 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.02 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 4 5 6 E E E Frequencies -- 639.3367 1069.3467 1069.3468 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5505 40.5050 40.5042 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.4642 1203.7713 1203.7714 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0486 3.4981 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1329.3157 1676.2162 1676.2162 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5363 27.5520 27.5516 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.3471 2530.2930 2530.2934 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2101 231.3290 231.3232 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.21 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3462.6753 3579.6225 3579.6225 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2552 8.2449 8.2449 IR Inten -- 2.5092 27.9231 27.9236 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56478 103.13192 103.13192 X 0.00000 0.80025 -0.59967 Y 0.00000 0.59967 0.80025 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52593 0.83984 0.83984 Rotational constants (GHZ): 73.46864 17.49935 17.49935 Zero-point vibrational energy 183949.4 (Joules/Mol) 43.96497 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.36 909.62 919.86 919.86 1538.55 (Kelvin) 1538.55 1721.44 1731.96 1731.96 1912.59 2411.70 2411.70 3554.27 3640.52 3640.52 4982.01 5150.27 5150.27 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127126D-21 -21.895764 -50.416860 Total V=0 0.214163D+11 10.330744 23.787416 Vib (Bot) 0.968764D-32 -32.013782 -73.714458 Vib (Bot) 1 0.728787D+00 -0.137399 -0.316374 Vib (V=0) 0.163202D+01 0.212726 0.489819 Vib (V=0) 1 0.138382D+01 0.141078 0.324845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192874D+04 3.285275 7.564625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000114495 0.000039847 2 1 -0.000099155 0.000057247 0.000039847 3 1 0.000099155 0.000057247 0.000039847 4 1 0.000000000 0.000097691 -0.000051279 5 1 -0.000084603 -0.000048845 -0.000051279 6 1 0.000084603 -0.000048845 -0.000051279 7 5 0.000000000 0.000000000 -0.000021176 8 7 0.000000000 0.000000000 0.000055470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114495 RMS 0.000059208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120841 RMS 0.000057094 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 --- 0.00171 0.03560 0.03560 0.04218 0.04218 Eigenvalues --- 0.08070 0.09027 0.09027 0.10263 0.15513 Eigenvalues --- 0.15513 0.19047 0.22150 0.22150 0.23088 Eigenvalues --- 0.44918 0.44918 0.44984 Angle between quadratic step and forces= 23.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031636 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.91D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R2 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R7 3.15218 -0.00010 0.00000 -0.00068 -0.00068 3.15151 A1 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A2 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A3 1.82556 -0.00001 0.00000 0.00001 0.00001 1.82557 A4 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A5 1.82556 -0.00001 0.00000 0.00001 0.00001 1.82557 A6 1.82556 -0.00001 0.00000 0.00001 0.00001 1.82557 A7 1.88267 0.00001 0.00000 0.00012 0.00012 1.88279 A8 1.88267 0.00001 0.00000 0.00012 0.00012 1.88279 A9 1.93783 -0.00001 0.00000 -0.00012 -0.00012 1.93772 A10 1.88267 0.00001 0.00000 0.00012 0.00012 1.88279 A11 1.93783 -0.00001 0.00000 -0.00012 -0.00012 1.93772 A12 1.93783 -0.00001 0.00000 -0.00012 -0.00012 1.93772 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.705954D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5969 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8743 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5969 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8689 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8689 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0296 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8689 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0296 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! 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4885,0.00005128,-0.00008460,0.00004885,0.00005128,0.,0.,0.00002118,0., 0.,-0.00005547|||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 23 14:09:44 2020.