Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\n h3bh3_opt_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- nh3bh3_opt_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.04491 -1.06194 H 0.90492 -0.52245 -1.06194 H -0.90492 -0.52245 -1.06194 H 0. -1.04473 1.22889 H 0.90477 0.52237 1.22889 H -0.90477 0.52237 1.22889 B 0. 0. 0.83341 N 0. 0. -0.66684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.1171 estimate D2E/DX2 ! ! R5 R(5,7) 1.1171 estimate D2E/DX2 ! ! R6 R(6,7) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1792 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1792 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7342 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1792 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7342 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7342 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.2019 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.2019 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7126 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.2019 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7126 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7126 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 1.044908 -1.061942 2 1 0 0.904916 -0.522454 -1.061942 3 1 0 -0.904916 -0.522454 -1.061942 4 1 0 0.000000 -1.044734 1.228893 5 1 0 0.904767 0.522367 1.228893 6 1 0 -0.904767 0.522367 1.228893 7 5 0 0.000000 0.000000 0.833408 8 7 0 0.000000 0.000000 -0.666842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809833 0.000000 3 H 1.809833 1.809833 0.000000 4 H 3.100730 2.517851 2.517851 0.000000 5 H 2.517851 2.517851 3.100730 1.809533 0.000000 6 H 2.517851 3.100730 2.517851 1.809533 1.809533 7 B 2.164297 2.164297 2.164297 1.117085 1.117085 8 N 1.117110 1.117110 1.117110 2.164551 2.164551 6 7 8 6 H 0.000000 7 B 1.117085 0.000000 8 N 2.164551 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 1.044908 1.061942 2 1 0 -0.904916 -0.522454 1.061942 3 1 0 0.904916 -0.522454 1.061942 4 1 0 0.000000 -1.044734 -1.228893 5 1 0 -0.904767 0.522367 -1.228893 6 1 0 0.904767 0.522367 -1.228893 7 5 0 0.000000 0.000000 -0.833408 8 7 0 0.000000 0.000000 0.666842 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5591372 20.0977781 20.0977781 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 41.7278383143 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=2591669. 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) = -83.1836488961 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -- -14.43761 -6.62434 -0.92392 -0.52665 -0.52665 Alpha occ. eigenvalues -- -0.51882 -0.36537 -0.25517 -0.25517 Alpha virt. eigenvalues -- -0.00031 0.06733 0.06733 0.23258 0.24785 Alpha virt. eigenvalues -- 0.24785 0.29803 0.45130 0.45130 0.49984 Alpha virt. eigenvalues -- 0.67090 0.69328 0.69328 0.73654 0.75664 Alpha virt. eigenvalues -- 0.75664 0.86746 0.97677 0.97677 1.13714 Alpha virt. eigenvalues -- 1.20116 1.20116 1.43830 1.58537 1.58537 Alpha virt. eigenvalues -- 1.78194 1.94206 1.94206 1.95618 2.01279 Alpha virt. eigenvalues -- 2.01279 2.12770 2.25401 2.25401 2.34316 Alpha virt. eigenvalues -- 2.45717 2.45717 2.57979 2.68615 2.73394 Alpha virt. eigenvalues -- 2.73394 2.87497 2.87497 2.94167 3.25570 Alpha virt. eigenvalues -- 3.25570 3.28288 3.48946 3.48946 3.63274 Alpha virt. eigenvalues -- 4.07177 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.43761 -6.62434 -0.92392 -0.52665 -0.52665 1 1 H 1S 0.00028 0.00022 0.11636 0.00000 0.26058 2 2S -0.00030 0.00141 0.01521 0.00000 0.16787 3 3PX 0.00000 0.00000 0.00000 0.01007 0.00000 4 3PY -0.00007 -0.00014 -0.01592 0.00000 -0.01184 5 3PZ -0.00002 -0.00031 -0.00567 0.00000 -0.00697 6 2 H 1S 0.00028 0.00022 0.11636 -0.22567 -0.13029 7 2S -0.00030 0.00141 0.01521 -0.14538 -0.08393 8 3PX 0.00006 0.00012 0.01378 -0.00636 -0.00949 9 3PY 0.00004 0.00007 0.00796 -0.00949 0.00459 10 3PZ -0.00002 -0.00031 -0.00567 0.00604 0.00349 11 3 H 1S 0.00028 0.00022 0.11636 0.22567 -0.13029 12 2S -0.00030 0.00141 0.01521 0.14538 -0.08393 13 3PX -0.00006 -0.00012 -0.01378 -0.00636 0.00949 14 3PY 0.00004 0.00007 0.00796 0.00949 0.00459 15 3PZ -0.00002 -0.00031 -0.00567 -0.00604 0.00349 16 4 H 1S 0.00002 -0.00023 0.01230 0.00000 -0.02957 17 2S 0.00007 0.00620 0.01072 0.00000 -0.02793 18 3PX 0.00000 0.00000 0.00000 0.00132 0.00000 19 3PY 0.00000 0.00083 0.00185 0.00000 -0.00122 20 3PZ -0.00003 0.00028 0.00131 0.00000 -0.00074 21 5 H 1S 0.00002 -0.00023 0.01230 -0.02561 0.01478 22 2S 0.00007 0.00620 0.01072 -0.02419 0.01397 23 3PX 0.00000 0.00072 0.00160 -0.00058 0.00110 24 3PY 0.00000 -0.00042 -0.00093 0.00110 0.00069 25 3PZ -0.00003 0.00028 0.00131 -0.00064 0.00037 26 6 H 1S 0.00002 -0.00023 0.01230 0.02561 0.01478 27 2S 0.00007 0.00620 0.01072 0.02419 0.01397 28 3PX 0.00000 -0.00072 -0.00160 -0.00058 -0.00110 29 3PY 0.00000 -0.00042 -0.00093 -0.00110 0.00069 30 3PZ -0.00003 0.00028 0.00131 0.00064 0.00037 31 7 B 1S -0.00001 0.99245 -0.04550 0.00000 0.00000 32 2S -0.00003 0.05938 0.06007 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.07233 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.07233 35 2PZ 0.00040 0.00222 0.06925 0.00000 0.00000 36 3S -0.00075 -0.02853 -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 0.43882 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.48345 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.48345 50 2PZ 0.00071 0.00032 0.03028 0.00000 0.00000 51 3S 0.00415 0.00021 0.45329 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.26523 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.26523 54 3PZ -0.00029 -0.00079 0.01861 0.00000 0.00000 55 4XX -0.00829 -0.00015 -0.00675 0.00000 -0.01113 56 4YY -0.00829 -0.00015 -0.00675 0.00000 0.01113 57 4ZZ -0.00843 -0.00015 -0.00762 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01286 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01397 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01397 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.51882 -0.36537 -0.25517 -0.25517 -0.00031 1 1 H 1S 0.07671 0.04375 0.00000 -0.08813 -0.10253 2 2S 0.04589 0.06719 0.00000 -0.11288 -0.76820 3 3PX 0.00000 0.00000 -0.00130 0.00000 0.00000 4 3PY -0.00671 -0.00222 0.00000 0.00236 -0.01131 5 3PZ 0.00749 0.00841 0.00000 -0.00282 -0.00070 6 2 H 1S 0.07671 0.04375 0.07633 0.04407 -0.10253 7 2S 0.04589 0.06719 0.09775 0.05644 -0.76820 8 3PX 0.00581 0.00193 0.00145 0.00158 0.00980 9 3PY 0.00336 0.00111 0.00158 -0.00038 0.00566 10 3PZ 0.00749 0.00841 0.00245 0.00141 -0.00070 11 3 H 1S 0.07671 0.04375 -0.07633 0.04407 -0.10253 12 2S 0.04589 0.06719 -0.09775 0.05644 -0.76820 13 3PX -0.00581 -0.00193 0.00145 -0.00158 -0.00980 14 3PY 0.00336 0.00111 -0.00158 -0.00038 0.00566 15 3PZ 0.00749 0.00841 -0.00245 0.00141 -0.00070 16 4 H 1S -0.09903 0.14865 0.00000 -0.27340 0.02331 17 2S -0.06786 0.15560 0.00000 -0.29769 -0.09518 18 3PX 0.00000 0.00000 0.00639 0.00000 0.00000 19 3PY -0.00779 0.00742 0.00000 -0.00519 0.00199 20 3PZ -0.00346 0.00048 0.00000 -0.00643 -0.00287 21 5 H 1S -0.09903 0.14865 -0.23677 0.13670 0.02331 22 2S -0.06786 0.15560 -0.25781 0.14885 -0.09518 23 3PX -0.00675 0.00642 -0.00229 0.00501 0.00172 24 3PY 0.00389 -0.00371 0.00501 0.00350 -0.00099 25 3PZ -0.00346 0.00048 -0.00556 0.00321 -0.00287 26 6 H 1S -0.09903 0.14865 0.23677 0.13670 0.02331 27 2S -0.06786 0.15560 0.25781 0.14885 -0.09518 28 3PX 0.00675 -0.00642 -0.00229 -0.00501 -0.00172 29 3PY 0.00389 -0.00371 -0.00501 0.00350 -0.00099 30 3PZ -0.00346 0.00048 0.00556 0.00321 -0.00287 31 7 B 1S 0.16695 -0.09254 0.00000 0.00000 -0.01153 32 2S -0.23277 0.15134 0.00000 0.00000 0.01002 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 -0.08275 -0.28277 0.00000 0.00000 -0.08959 36 3S -0.12908 0.07267 0.00000 0.00000 0.22991 37 3PX 0.00000 0.00000 0.17878 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17878 0.00000 39 3PZ -0.01360 -0.03636 0.00000 0.00000 -0.16904 40 4XX 0.00748 0.01876 0.00000 0.02020 -0.00286 41 4YY 0.00748 0.01876 0.00000 -0.02020 -0.00286 42 4ZZ -0.01139 -0.03180 0.00000 0.00000 -0.00028 43 4XY 0.00000 0.00000 0.02332 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00973 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00973 0.00000 46 8 N 1S 0.00329 0.04628 0.00000 0.00000 -0.12919 47 2S -0.00803 -0.11857 0.00000 0.00000 0.21722 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 0.41963 0.35076 0.00000 0.00000 0.21461 51 3S 0.00224 -0.17246 0.00000 0.00000 1.49461 52 3PX 0.00000 0.00000 -0.03988 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.03988 0.00000 54 3PZ 0.24346 0.20167 0.00000 0.00000 0.33769 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 -0.00700 0.00728 0.00000 0.00000 -0.02049 58 4XY 0.00000 0.00000 0.00807 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01962 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01962 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.06733 0.06733 0.23258 0.24785 0.24785 1 1 H 1S 0.00000 0.17024 -0.04462 0.00000 -0.07156 2 2S 0.00000 1.30374 -0.40061 0.00000 -0.05387 3 3PX 0.00932 0.00000 0.00000 -0.00170 0.00000 4 3PY 0.00000 0.00816 -0.00184 0.00000 -0.00011 5 3PZ 0.00000 0.00738 -0.00115 0.00000 -0.02394 6 2 H 1S 0.14743 -0.08512 -0.04462 0.06197 0.03578 7 2S 1.12907 -0.65187 -0.40061 0.04665 0.02693 8 3PX -0.00379 0.00757 0.00159 -0.00051 0.00069 9 3PY -0.00757 -0.00495 0.00092 0.00069 -0.00130 10 3PZ 0.00639 -0.00369 -0.00115 0.02073 0.01197 11 3 H 1S -0.14743 -0.08512 -0.04462 -0.06197 0.03578 12 2S -1.12907 -0.65187 -0.40061 -0.04665 0.02693 13 3PX -0.00379 -0.00757 -0.00159 -0.00051 -0.00069 14 3PY 0.00757 -0.00495 0.00092 -0.00069 -0.00130 15 3PZ -0.00639 -0.00369 -0.00115 -0.02073 0.01197 16 4 H 1S 0.00000 -0.03023 0.02540 0.00000 0.11087 17 2S 0.00000 -0.06645 0.60548 0.00000 2.17832 18 3PX -0.00191 0.00000 0.00000 0.01445 0.00000 19 3PY 0.00000 -0.00138 -0.00374 0.00000 0.00142 20 3PZ 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0.00000 0.00000 54 3PZ -0.00150 -0.00914 0.00003 0.00001 0.00012 55 4XX 0.00000 0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00014 0.00000 0.00000 0.00000 57 4ZZ 0.00004 0.00034 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00036 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21535 27 2S 0.14771 0.23674 28 3PX 0.00000 0.00000 0.00024 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 31 7 B 1S -0.00256 -0.00475 -0.00010 -0.00003 -0.00002 32 2S 0.02989 0.04538 0.00115 0.00038 0.00018 33 2PX 0.06724 0.05966 0.00028 0.00076 0.00063 34 2PY 0.02241 0.01989 0.00076 0.00019 0.00021 35 2PZ 0.01043 0.00972 0.00033 0.00011 0.00006 36 3S 0.01685 0.02831 0.00027 0.00009 0.00004 37 3PX 0.03151 0.04522 -0.00005 0.00012 0.00010 38 3PY 0.01050 0.01507 0.00012 0.00017 0.00003 39 3PZ 0.00137 0.00208 0.00002 0.00001 0.00000 40 4XX 0.00368 0.00485 0.00004 -0.00002 0.00001 41 4YY -0.00033 -0.00061 -0.00002 -0.00001 -0.00002 42 4ZZ -0.00114 -0.00320 -0.00003 -0.00001 -0.00001 43 4XY 0.00300 0.00092 0.00002 -0.00002 0.00004 44 4XZ 0.00083 0.00026 0.00000 0.00001 -0.00001 45 4YZ 0.00028 0.00009 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 47 2S -0.00006 -0.00200 0.00000 0.00000 0.00000 48 2PX -0.00003 -0.00054 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00018 0.00000 0.00000 0.00000 50 2PZ -0.00011 -0.00329 0.00000 0.00000 0.00001 51 3S -0.00198 -0.00942 -0.00001 0.00000 0.00004 52 3PX -0.00031 -0.00112 0.00000 0.00000 -0.00001 53 3PY -0.00010 -0.00037 0.00000 0.00000 0.00000 54 3PZ -0.00150 -0.00914 0.00003 0.00001 0.00012 55 4XX 0.00000 0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00014 0.00000 0.00000 0.00000 57 4ZZ 0.00004 0.00034 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00036 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00012 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00149 0.16844 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 0.18322 36 3S -0.02206 0.06428 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08543 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08543 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01329 40 4XX -0.00196 0.00008 0.00000 0.00000 0.00000 41 4YY -0.00196 0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00175 -0.00234 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 0.03205 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 0.01494 0.00000 0.00000 0.06596 51 3S -0.00047 0.00043 0.00000 0.00000 0.05566 52 3PX 0.00000 0.00000 0.00205 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00205 0.00000 54 3PZ -0.00567 0.02739 0.00000 0.00000 0.05011 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 -0.00157 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 0.06395 38 3PY 0.00000 0.00000 0.06395 39 3PZ 0.00000 0.00000 0.00000 0.00325 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 -0.00127 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 0.00062 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 0.00823 0.00000 0.00000 0.00401 -0.00104 51 3S -0.02385 0.00000 0.00000 0.00164 -0.00251 52 3PX 0.00000 -0.00791 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00791 0.00000 0.00000 54 3PZ 0.01690 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 0.01053 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 2.05959 47 2S -0.02731 0.41574 48 2PX 0.00000 0.00000 0.48034 49 2PY 0.00000 0.00000 0.00000 0.48034 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60007 51 3S -0.03331 0.34043 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 0.18016 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 0.47047 52 3PX 0.00000 0.14388 53 3PY 0.00000 0.00000 0.14388 54 3PZ 0.00000 0.00000 0.00000 0.20058 55 4XX -0.00433 0.00000 0.00000 0.00000 0.00059 56 4YY -0.00433 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 0.46658 2 2S 0.21258 3 3PX 0.00270 4 3PY 0.01193 5 3PZ 0.00505 6 2 H 1S 0.46658 7 2S 0.21258 8 3PX 0.00963 9 3PY 0.00501 10 3PZ 0.00505 11 3 H 1S 0.46658 12 2S 0.21258 13 3PX 0.00963 14 3PY 0.00501 15 3PZ 0.00505 16 4 H 1S 0.54595 17 2S 0.55148 18 3PX 0.00168 19 3PY 0.00404 20 3PZ 0.00149 21 5 H 1S 0.54595 22 2S 0.55148 23 3PX 0.00345 24 3PY 0.00227 25 3PZ 0.00149 26 6 H 1S 0.54595 27 2S 0.55148 28 3PX 0.00345 29 3PY 0.00227 30 3PZ 0.00149 31 7 B 1S 1.99128 32 2S 0.50949 33 2PX 0.64587 34 2PY 0.64587 35 2PZ 0.43656 36 3S 0.21166 37 3PX 0.27145 38 3PY 0.27145 39 3PZ 0.02196 40 4XX 0.00696 41 4YY 0.00696 42 4ZZ 0.01644 43 4XY 0.00911 44 4XZ 0.00625 45 4YZ 0.00625 46 8 N 1S 1.99176 47 2S 0.80100 48 2PX 0.76843 49 2PY 0.76843 50 2PZ 0.92191 51 3S 0.85643 52 3PX 0.46131 53 3PY 0.46131 54 3PZ 0.50857 55 4XX -0.00830 56 4YY -0.00830 57 4ZZ -0.01167 58 4XY 0.00419 59 4XZ 0.00845 60 4YZ 0.00845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454153 -0.021385 -0.021385 0.005357 -0.003238 -0.003238 2 H -0.021385 0.454153 -0.021385 -0.003238 -0.003238 0.005357 3 H -0.021385 -0.021385 0.454153 -0.003238 0.005357 -0.003238 4 H 0.005357 -0.003238 -0.003238 0.748009 -0.017995 -0.017995 5 H -0.003238 -0.003238 0.005357 -0.017995 0.748009 -0.017995 6 H -0.003238 0.005357 -0.003238 -0.017995 -0.017995 0.748009 7 B -0.033118 -0.033118 -0.033118 0.422636 0.422636 0.422636 8 N 0.321696 0.321696 0.321696 -0.028899 -0.028899 -0.028899 7 8 1 H -0.033118 0.321696 2 H -0.033118 0.321696 3 H -0.033118 0.321696 4 H 0.422636 -0.028899 5 H 0.422636 -0.028899 6 H 0.422636 -0.028899 7 B 3.638315 0.250712 8 N 0.250712 6.402882 Mulliken charges: 1 1 H 0.301158 2 H 0.301158 3 H 0.301158 4 H -0.104637 5 H -0.104637 6 H -0.104637 7 B -0.057579 8 N -0.531984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371490 8 N 0.371490 Electronic spatial extent (au): = 109.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6588 Tot= 5.6588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9497 YY= -14.9497 ZZ= -16.1937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4147 YY= 0.4147 ZZ= -0.8293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9463 ZZZ= 15.5996 XYY= 0.0000 XXY= -1.9463 XXZ= 7.5299 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3506 YYYY= -31.3506 ZZZZ= -95.6037 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2097 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4502 XXZZ= -20.6865 YYZZ= -20.6865 XXYZ= -1.2097 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172783831429D+01 E-N=-2.756676869297D+02 KE= 8.241630554200D+01 Symmetry A' KE= 7.832408290332D+01 Symmetry A" KE= 4.092222638678D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.437607 21.961234 2 (A1)--O -6.624340 10.785400 3 (A1)--O -0.923918 1.856007 4 (E)--O -0.526645 1.264843 5 (E)--O -0.526645 1.264843 6 (A1)--O -0.518815 1.339933 7 (A1)--O -0.365370 1.173356 8 (E)--O -0.255169 0.781268 9 (E)--O -0.255169 0.781268 10 (A1)--V -0.000308 1.164127 11 (E)--V 0.067327 1.162825 12 (E)--V 0.067327 1.162825 13 (A1)--V 0.232577 0.919431 14 (E)--V 0.247850 0.654767 15 (E)--V 0.247850 0.654767 16 (A1)--V 0.298026 1.122148 17 (E)--V 0.451298 1.358805 18 (E)--V 0.451298 1.358805 19 (A1)--V 0.499843 1.735697 20 (A1)--V 0.670899 2.017691 21 (E)--V 0.693282 1.728106 22 (E)--V 0.693282 1.728106 23 (A1)--V 0.736538 2.343162 24 (E)--V 0.756637 2.808258 25 (E)--V 0.756637 2.808258 26 (A1)--V 0.867462 2.114984 27 (E)--V 0.976770 2.052917 28 (E)--V 0.976770 2.052917 29 (A1)--V 1.137143 2.639131 30 (E)--V 1.201158 2.124528 31 (E)--V 1.201158 2.124528 32 (A1)--V 1.438302 2.440565 33 (E)--V 1.585371 2.559994 34 (E)--V 1.585371 2.559994 35 (A1)--V 1.781944 3.126505 36 (E)--V 1.942060 3.001163 37 (E)--V 1.942060 3.001163 38 (A2)--V 1.956183 2.824048 39 (E)--V 2.012789 3.247793 40 (E)--V 2.012789 3.247793 41 (A2)--V 2.127697 2.824160 42 (E)--V 2.254009 3.105369 43 (E)--V 2.254009 3.105369 44 (A1)--V 2.343158 3.794941 45 (E)--V 2.457173 3.281788 46 (E)--V 2.457173 3.281788 47 (A1)--V 2.579793 3.656147 48 (A1)--V 2.686152 3.452408 49 (E)--V 2.733941 3.770397 50 (E)--V 2.733941 3.770397 51 (E)--V 2.874965 3.790525 52 (E)--V 2.874965 3.790525 53 (A1)--V 2.941670 5.036454 54 (E)--V 3.255700 4.690440 55 (E)--V 3.255700 4.690440 56 (A1)--V 3.282878 4.366125 57 (E)--V 3.489459 4.926962 58 (E)--V 3.489459 4.926962 59 (A1)--V 3.632745 8.031324 60 (A1)--V 4.071768 9.378193 Total kinetic energy from orbitals= 8.241630554200D+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: nh3bh3_opt_freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.54469 0.01318 2 H 1 S Ryd( 2S) 0.00173 0.61373 3 H 1 px Ryd( 2p) 0.00013 2.22602 4 H 1 py Ryd( 2p) 0.00067 2.74417 5 H 1 pz Ryd( 2p) 0.00028 2.30895 6 H 2 S Val( 1S) 0.54469 0.01318 7 H 2 S Ryd( 2S) 0.00173 0.61373 8 H 2 px Ryd( 2p) 0.00054 2.61463 9 H 2 py Ryd( 2p) 0.00027 2.35556 10 H 2 pz Ryd( 2p) 0.00028 2.30895 11 H 3 S Val( 1S) 0.54469 0.01318 12 H 3 S Ryd( 2S) 0.00173 0.61373 13 H 3 px Ryd( 2p) 0.00054 2.61463 14 H 3 py Ryd( 2p) 0.00027 2.35556 15 H 3 pz Ryd( 2p) 0.00028 2.30895 16 H 4 S Val( 1S) 1.03327 0.10858 17 H 4 S Ryd( 2S) 0.00015 0.83310 18 H 4 px Ryd( 2p) 0.00002 2.40618 19 H 4 py Ryd( 2p) 0.00026 3.02130 20 H 4 pz Ryd( 2p) 0.00013 2.46915 21 H 5 S Val( 1S) 1.03327 0.10858 22 H 5 S Ryd( 2S) 0.00015 0.83310 23 H 5 px Ryd( 2p) 0.00020 2.86752 24 H 5 py Ryd( 2p) 0.00008 2.55996 25 H 5 pz Ryd( 2p) 0.00013 2.46915 26 H 6 S Val( 1S) 1.03327 0.10858 27 H 6 S Ryd( 2S) 0.00015 0.83310 28 H 6 px Ryd( 2p) 0.00020 2.86752 29 H 6 py Ryd( 2p) 0.00008 2.55996 30 H 6 pz Ryd( 2p) 0.00013 2.46915 31 B 7 S Cor( 1S) 1.99932 -6.51215 32 B 7 S Val( 2S) 0.76053 0.17442 33 B 7 S Ryd( 3S) 0.00048 1.01458 34 B 7 S Ryd( 4S) 0.00004 3.24892 35 B 7 px Val( 2p) 0.99685 0.15227 36 B 7 px Ryd( 3p) 0.00194 0.43753 37 B 7 py Val( 2p) 0.99685 0.15227 38 B 7 py Ryd( 3p) 0.00194 0.43753 39 B 7 pz Val( 2p) 0.51080 0.15458 40 B 7 pz Ryd( 3p) 0.00320 0.47117 41 B 7 dxy Ryd( 3d) 0.00080 2.04023 42 B 7 dxz Ryd( 3d) 0.00014 1.94002 43 B 7 dyz Ryd( 3d) 0.00014 1.94002 44 B 7 dx2y2 Ryd( 3d) 0.00080 2.04023 45 B 7 dz2 Ryd( 3d) 0.00159 2.02678 46 N 8 S Cor( 1S) 1.99958 -14.28345 47 N 8 S Val( 2S) 1.46369 -0.70791 48 N 8 S Ryd( 3S) 0.00018 1.47378 49 N 8 S Ryd( 4S) 0.00001 3.77481 50 N 8 px Val( 2p) 1.45330 -0.30459 51 N 8 px Ryd( 3p) 0.00005 0.80717 52 N 8 py Val( 2p) 1.45330 -0.30459 53 N 8 py Ryd( 3p) 0.00005 0.80717 54 N 8 pz Val( 2p) 1.60668 -0.31856 55 N 8 pz Ryd( 3p) 0.00081 0.78468 56 N 8 dxy Ryd( 3d) 0.00043 2.27396 57 N 8 dxz Ryd( 3d) 0.00098 2.11866 58 N 8 dyz Ryd( 3d) 0.00098 2.11866 59 N 8 dx2y2 Ryd( 3d) 0.00043 2.27396 60 N 8 dz2 Ryd( 3d) 0.00009 2.38520 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.45249 0.00000 0.54469 0.00282 0.54751 H 2 0.45249 0.00000 0.54469 0.00282 0.54751 H 3 0.45249 0.00000 0.54469 0.00282 0.54751 H 4 -0.03384 0.00000 1.03327 0.00057 1.03384 H 5 -0.03384 0.00000 1.03327 0.00057 1.03384 H 6 -0.03384 0.00000 1.03327 0.00057 1.03384 B 7 -0.27541 1.99932 3.26503 0.01106 5.27541 N 8 -0.98055 1.99958 5.97697 0.00400 7.98055 ======================================================================= * 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 ( 99.8598% of 18) Natural Rydberg Basis 0.02523 ( 0.1402% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.54) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) 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 17.91322 0.08678 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91432 ( 99.388% of 14) ================== ============================ Total Lewis 17.91322 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07361 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08678 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) H 1 - N 8 ( 26.69%) 0.5166* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0000 -0.0347 -0.0052 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 0.0000 0.0000 0.8162 0.0029 0.3828 0.0059 0.0000 0.0000 0.0162 -0.0135 -0.0033 2. (1.99390) BD ( 1) H 2 - N 8 ( 26.69%) 0.5166* H 2 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( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.7069 0.0026 0.4081 0.0015 -0.3828 -0.0059 -0.0117 0.0140 0.0081 -0.0067 0.0033 3. (1.99390) BD ( 1) H 3 - N 8 ( 26.69%) 0.5166* H 3 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( 81.28%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 0.7069 0.0026 -0.4081 -0.0015 0.3828 0.0059 -0.0117 0.0140 -0.0081 0.0067 -0.0033 4. (1.97918) BD ( 1) H 4 - B 7 ( 52.09%) 0.7217* H 4 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( 26.87%)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 -0.2529 -0.0217 0.0000 0.0000 0.0050 -0.0230 -0.0129 5. (1.97918) BD ( 1) H 5 - B 7 ( 52.09%) 0.7217* H 5 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( 26.87%)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 -0.2529 -0.0217 -0.0199 0.0044 -0.0025 0.0115 -0.0129 6. (1.97918) BD ( 1) H 6 - B 7 ( 52.09%) 0.7217* H 6 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( 26.87%)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 -0.2529 -0.0217 0.0199 -0.0044 -0.0025 0.0115 -0.0129 7. (1.99509) BD ( 1) B 7 - N 8 ( 20.83%) 0.4564* B 7 s( 19.46%)p 4.12( 80.27%)d 0.01( 0.27%) 0.0000 -0.4401 0.0308 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8942 -0.0551 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 79.17%) 0.8898* N 8 s( 43.95%)p 1.28( 56.04%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7484 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0046 8. (1.99931) 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. (0.00184) RY*( 1) H 1 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.0000 0.0217 -0.2344 11. (0.00018) RY*( 2) H 1 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 0.0000 -0.0619 0.9699 12. (0.00013) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00184) RY*( 1) H 2 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 -0.0188 -0.0109 -0.2344 15. (0.00018) RY*( 2) H 2 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 0.0536 0.0310 0.9699 16. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00184) RY*( 1) H 3 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.0188 -0.0109 -0.2344 19. (0.00018) RY*( 2) H 3 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 -0.0536 0.0310 0.9699 20. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00015) RY*( 1) H 4 s( 99.10%)p 0.01( 0.90%) -0.0001 0.9955 0.0000 -0.0657 0.0688 23. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.46%)p99.99( 99.54%) 25. (0.00001) RY*( 4) H 4 s( 0.48%)p99.99( 99.52%) 26. (0.00015) RY*( 1) H 5 s( 99.10%)p 0.01( 0.90%) -0.0001 0.9955 -0.0569 0.0328 0.0688 27. (0.00001) RY*( 2) H 5 s( 0.34%)p99.99( 99.66%) 28. (0.00002) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 0.48%)p99.99( 99.52%) 30. (0.00015) RY*( 1) H 6 s( 99.10%)p 0.01( 0.90%) -0.0001 0.9955 0.0569 0.0328 0.0688 31. (0.00001) RY*( 2) H 6 s( 0.34%)p99.99( 99.66%) 32. (0.00002) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 0.48%)p99.99( 99.52%) 34. (0.00180) RY*( 1) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 0.0000 0.0000 0.0000 -0.1167 0.2438 0.0000 0.0000 0.0000 35. (0.00180) RY*( 2) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 0.0000 0.0000 0.0000 0.2438 -0.1167 0.0000 36. (0.00113) RY*( 3) B 7 s( 7.82%)p10.97( 85.76%)d 0.82( 6.42%) 0.0000 -0.0063 0.2240 -0.1673 0.0000 0.0000 0.0000 0.0000 0.0822 -0.9224 0.0000 0.0000 0.0000 0.0000 -0.2534 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%)d64.50( 98.47%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.86%)d16.06( 94.14%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.36%)d72.65( 98.64%) 43. (0.00000) RY*(10) B 7 s( 3.02%)p 2.47( 7.47%)d29.59( 89.50%) 44. (0.00055) RY*( 1) N 8 s( 0.00%)p 1.00( 4.82%)d19.73( 95.18%) 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2184 0.0000 0.0000 0.0000 0.0000 -0.3041 0.9270 0.0000 0.0000 0.0000 45. (0.00055) RY*( 2) N 8 s( 0.00%)p 1.00( 4.82%)d19.73( 95.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2184 0.0000 0.0000 0.0000 0.0000 0.9270 -0.3041 0.0000 46. (0.00022) RY*( 3) N 8 s( 10.35%)p 8.58( 88.86%)d 0.08( 0.79%) 0.0000 0.0182 0.3091 -0.0875 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.9426 0.0000 0.0000 0.0000 0.0000 -0.0890 47. (0.00004) RY*( 4) N 8 s( 80.89%)p 0.14( 10.96%)d 0.10( 8.15%) 48. (0.00000) RY*( 5) N 8 s( 98.44%)p 0.00( 0.12%)d 0.01( 1.44%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 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( 10.35%)p 0.00( 0.03%)d 8.66( 89.62%) 54. (0.01792) BD*( 1) H 1 - N 8 ( 73.31%) 0.8562* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0000 -0.0347 -0.0052 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 0.0000 0.0000 0.8162 0.0029 0.3828 0.0059 0.0000 0.0000 0.0162 -0.0135 -0.0033 55. (0.01792) BD*( 1) H 2 - N 8 ( 73.31%) 0.8562* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0300 -0.0173 0.0052 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.7069 0.0026 0.4081 0.0015 -0.3828 -0.0059 -0.0117 0.0140 0.0081 -0.0067 0.0033 56. (0.01792) BD*( 1) H 3 - N 8 ( 73.31%) 0.8562* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0300 0.0173 -0.0052 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 0.7069 0.0026 -0.4081 -0.0015 0.3828 0.0059 -0.0117 0.0140 -0.0081 0.0067 -0.0033 57. (0.00565) BD*( 1) H 4 - B 7 ( 47.91%) 0.6922* H 4 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( 26.87%)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 0.2529 0.0217 0.0000 0.0000 -0.0050 0.0230 0.0129 58. (0.00565) BD*( 1) H 5 - B 7 ( 47.91%) 0.6922* H 5 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( 26.87%)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 0.2529 0.0217 0.0199 -0.0044 0.0025 -0.0115 0.0129 59. (0.00565) BD*( 1) H 6 - B 7 ( 47.91%) 0.6922* H 6 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( 26.87%)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 0.2529 0.0217 -0.0199 0.0044 0.0025 -0.0115 0.0129 60. (0.00290) BD*( 1) B 7 - N 8 ( 79.17%) 0.8898* B 7 s( 19.46%)p 4.12( 80.27%)d 0.01( 0.27%) 0.0000 -0.4401 0.0308 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8942 -0.0551 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 20.83%) -0.4564* N 8 s( 43.95%)p 1.28( 56.04%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 0.0000 0.0000 0.0000 0.0000 0.7484 -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 - N 8 110.7 270.0 -- -- -- 64.6 90.0 4.7 2. BD ( 1) H 2 - N 8 110.7 30.0 -- -- -- 64.6 210.0 4.7 3. BD ( 1) H 3 - N 8 110.7 150.0 -- -- -- 64.6 330.0 4.7 4. BD ( 1) H 4 - B 7 69.3 90.0 -- -- -- 108.9 270.0 1.8 5. BD ( 1) H 5 - B 7 69.3 330.0 -- -- -- 108.9 150.0 1.8 6. BD ( 1) H 6 - B 7 69.3 210.0 -- -- -- 108.9 30.0 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.95 1.17 0.030 1. BD ( 1) H 1 - N 8 / 57. BD*( 1) H 4 - B 7 1.22 1.25 0.035 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 2. BD ( 1) H 2 - N 8 / 34. RY*( 1) B 7 0.72 1.17 0.026 2. BD ( 1) H 2 - N 8 / 59. BD*( 1) H 6 - B 7 1.22 1.25 0.035 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 3. BD ( 1) H 3 - N 8 / 34. RY*( 1) B 7 0.72 1.17 0.026 3. BD ( 1) H 3 - N 8 / 58. BD*( 1) H 5 - B 7 1.22 1.25 0.035 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 3.99 0.60 0.044 4. BD ( 1) H 4 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 4. BD ( 1) H 4 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 3.99 0.60 0.044 5. BD ( 1) H 5 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 3.99 0.60 0.044 6. BD ( 1) H 6 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.00 0.96 0.028 8. CR ( 1) B 7 / 54. BD*( 1) H 1 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 55. BD*( 1) H 2 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 56. BD*( 1) H 3 - 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 - N 8 1.99390 -0.62649 57(v),35(v),60(g) 2. BD ( 1) H 2 - N 8 1.99390 -0.62649 59(v),60(g),34(v) 3. BD ( 1) H 3 - N 8 1.99390 -0.62649 58(v),60(g),34(v) 4. BD ( 1) H 4 - B 7 1.97918 -0.33927 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 7 1.97918 -0.33927 56(v),57(g),59(g) 6. BD ( 1) H 6 - B 7 1.97918 -0.33927 55(v),57(g),58(g) 7. BD ( 1) B 7 - N 8 1.99509 -0.70306 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99931 -6.51244 60(g),54(v),55(v),56(v) 9. CR ( 1) N 8 1.99959 -14.28343 36(v),60(g) 10. RY*( 1) H 1 0.00184 0.71270 11. RY*( 2) H 1 0.00018 2.18198 12. RY*( 3) H 1 0.00013 2.22602 13. RY*( 4) H 1 0.00001 2.76118 14. RY*( 1) H 2 0.00184 0.71270 15. RY*( 2) H 2 0.00018 2.18198 16. RY*( 3) H 2 0.00013 2.22602 17. RY*( 4) H 2 0.00001 2.76118 18. RY*( 1) H 3 0.00184 0.71270 19. RY*( 2) H 3 0.00018 2.18198 20. RY*( 3) H 3 0.00013 2.22602 21. RY*( 4) H 3 0.00001 2.76118 22. RY*( 1) H 4 0.00015 0.83772 23. RY*( 2) H 4 0.00002 2.40618 24. RY*( 3) H 4 0.00001 3.02635 25. RY*( 4) H 4 0.00001 2.45619 26. RY*( 1) H 5 0.00015 0.83772 27. RY*( 2) H 5 0.00001 2.87172 28. RY*( 3) H 5 0.00002 2.56128 29. RY*( 4) H 5 0.00001 2.45572 30. RY*( 1) H 6 0.00015 0.83772 31. RY*( 2) H 6 0.00001 2.87172 32. RY*( 3) H 6 0.00002 2.56128 33. RY*( 4) H 6 0.00001 2.45572 34. RY*( 1) B 7 0.00180 0.54302 35. RY*( 2) B 7 0.00180 0.54302 36. RY*( 3) B 7 0.00113 0.71148 37. RY*( 4) B 7 0.00003 0.87950 38. RY*( 5) B 7 0.00000 3.27030 39. RY*( 6) B 7 0.00000 2.01441 40. RY*( 7) B 7 0.00000 1.85550 41. RY*( 8) B 7 0.00000 1.86699 42. RY*( 9) B 7 0.00000 2.00292 43. RY*( 10) B 7 0.00000 1.86530 44. RY*( 1) N 8 0.00055 2.22259 45. RY*( 2) N 8 0.00055 2.22259 46. RY*( 3) N 8 0.00022 0.81916 47. RY*( 4) N 8 0.00004 1.48979 48. RY*( 5) N 8 0.00000 3.74638 49. RY*( 6) N 8 0.00000 2.09847 50. RY*( 7) N 8 0.00000 0.87455 51. RY*( 8) N 8 0.00000 0.87457 52. RY*( 9) N 8 0.00000 2.09845 53. RY*( 10) N 8 0.00000 2.36454 54. BD*( 1) H 1 - N 8 0.01792 0.25987 55. BD*( 1) H 2 - N 8 0.01792 0.25987 56. BD*( 1) H 3 - N 8 0.01792 0.25987 57. BD*( 1) H 4 - B 7 0.00565 0.62061 58. BD*( 1) H 5 - B 7 0.00565 0.62061 59. BD*( 1) H 6 - B 7 0.00565 0.62061 60. BD*( 1) B 7 - N 8 0.00290 0.41669 ------------------------------- Total Lewis 17.91322 ( 99.5179%) Valence non-Lewis 0.07361 ( 0.4089%) 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 -0.058054980 0.015244194 2 1 -0.050277088 0.029027490 0.015244194 3 1 0.050277088 0.029027490 0.015244194 4 1 0.000000000 -0.052342986 0.011211491 5 1 0.045330356 0.026171493 0.011211491 6 1 -0.045330356 0.026171493 0.011211491 7 5 0.000000000 0.000000000 0.017044445 8 7 0.000000000 0.000000000 -0.096411501 ------------------------------------------------------------------- Cartesian Forces: Max 0.096411501 RMS 0.034755363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059694250 RMS 0.028237455 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 0.05929 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31861 0.32351 RFO step: Lambda=-6.01283770D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06060267 RMS(Int)= 0.00110309 Iteration 2 RMS(Cart)= 0.00155523 RMS(Int)= 0.00020375 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00020375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020375 ClnCor: largest displacement from symmetrization is 3.50D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11103 -0.05969 0.00000 -0.11667 -0.11667 1.99437 R2 2.11103 -0.05969 0.00000 -0.11667 -0.11667 1.99437 R3 2.11103 -0.05969 0.00000 -0.11667 -0.11667 1.99437 R4 2.11098 0.05292 0.00000 0.10342 0.10342 2.21441 R5 2.11098 0.05292 0.00000 0.10342 0.10342 2.21441 R6 2.11098 0.05292 0.00000 0.10342 0.10342 2.21441 R7 2.83506 0.05068 0.00000 0.09777 0.09777 2.93284 A1 1.88808 0.00848 0.00000 0.02853 0.02814 1.91622 A2 1.88808 0.00848 0.00000 0.02853 0.02814 1.91622 A3 1.93268 -0.00811 0.00000 -0.02728 -0.02767 1.90501 A4 1.88808 0.00848 0.00000 0.02853 0.02814 1.91622 A5 1.93268 -0.00811 0.00000 -0.02728 -0.02767 1.90501 A6 1.93268 -0.00811 0.00000 -0.02728 -0.02767 1.90501 A7 1.88848 -0.00662 0.00000 -0.02225 -0.02245 1.86603 A8 1.88848 -0.00662 0.00000 -0.02225 -0.02245 1.86603 A9 1.93230 0.00633 0.00000 0.02129 0.02107 1.95337 A10 1.88848 -0.00662 0.00000 -0.02225 -0.02245 1.86603 A11 1.93230 0.00633 0.00000 0.02129 0.02107 1.95337 A12 1.93230 0.00633 0.00000 0.02129 0.02107 1.95337 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 0.059694 0.000450 NO RMS Force 0.028237 0.000300 NO Maximum Displacement 0.124399 0.001800 NO RMS Displacement 0.060121 0.001200 NO Predicted change in Energy=-3.073958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.979078 -1.082949 2 1 0 0.847907 -0.489539 -1.082949 3 1 0 -0.847907 -0.489539 -1.082949 4 1 0 0.000000 -1.106976 1.247406 5 1 0 0.958669 0.553488 1.247406 6 1 0 -0.958669 0.553488 1.247406 7 5 0 0.000000 0.000000 0.863020 8 7 0 0.000000 0.000000 -0.688970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695813 0.000000 3 H 1.695813 1.695813 0.000000 4 H 3.127647 2.555529 2.555529 0.000000 5 H 2.555529 2.555529 3.127647 1.917338 0.000000 6 H 2.555529 3.127647 2.555529 1.917338 1.917338 7 B 2.178392 2.178392 2.178392 1.171814 1.171814 8 N 1.055374 1.055374 1.055374 2.230459 2.230459 6 7 8 6 H 0.000000 7 B 1.171814 0.000000 8 N 2.230459 1.551990 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 0.979078 1.082154 2 1 0 -0.847907 -0.489539 1.082154 3 1 0 0.847907 -0.489539 1.082154 4 1 0 0.000000 -1.106976 -1.248201 5 1 0 -0.958669 0.553488 -1.248201 6 1 0 0.958669 0.553488 -1.248201 7 5 0 0.000000 0.000000 -0.863816 8 7 0 0.000000 0.000000 0.688174 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5350384 19.1468715 19.1468715 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 41.3775360432 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2156518629 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.024593456 0.008835982 2 1 -0.021298557 0.012296728 0.008835982 3 1 0.021298557 0.012296728 0.008835982 4 1 0.000000000 -0.020459525 0.000938673 5 1 0.017718468 0.010229762 0.000938673 6 1 -0.017718468 0.010229762 0.000938673 7 5 0.000000000 0.000000000 0.025121306 8 7 0.000000000 0.000000000 -0.054445269 ------------------------------------------------------------------- Cartesian Forces: Max 0.054445269 RMS 0.016958927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027937325 RMS 0.012306822 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 0.05716 0.05716 0.06206 0.06206 Eigenvalues --- 0.15279 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28462 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31995 0.34160 RFO step: Lambda=-1.87375482D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70878. Iteration 1 RMS(Cart)= 0.04365327 RMS(Int)= 0.00176020 Iteration 2 RMS(Cart)= 0.00178589 RMS(Int)= 0.00085678 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00085677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085677 ClnCor: largest displacement from symmetrization is 2.97D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99437 -0.02611 -0.08269 -0.00710 -0.08979 1.90457 R2 1.99437 -0.02611 -0.08269 -0.00710 -0.08979 1.90457 R3 1.99437 -0.02611 -0.08269 -0.00710 -0.08979 1.90457 R4 2.21441 0.01964 0.07330 -0.01245 0.06086 2.27527 R5 2.21441 0.01964 0.07330 -0.01245 0.06086 2.27527 R6 2.21441 0.01964 0.07330 -0.01245 0.06086 2.27527 R7 2.93284 0.02794 0.06930 0.03628 0.10558 3.03842 A1 1.91622 0.00645 0.01994 0.03077 0.04875 1.96497 A2 1.91622 0.00645 0.01994 0.03077 0.04875 1.96497 A3 1.90501 -0.00653 -0.01961 -0.03115 -0.05247 1.85254 A4 1.91622 0.00645 0.01994 0.03077 0.04875 1.96497 A5 1.90501 -0.00653 -0.01961 -0.03115 -0.05247 1.85254 A6 1.90501 -0.00653 -0.01961 -0.03115 -0.05247 1.85254 A7 1.86603 -0.00098 -0.01591 0.02013 0.00407 1.87010 A8 1.86603 -0.00098 -0.01591 0.02013 0.00407 1.87010 A9 1.95337 0.00090 0.01493 -0.01854 -0.00376 1.94961 A10 1.86603 -0.00098 -0.01591 0.02013 0.00407 1.87010 A11 1.95337 0.00090 0.01493 -0.01854 -0.00376 1.94961 A12 1.95337 0.00090 0.01493 -0.01854 -0.00376 1.94961 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 0.027937 0.000450 NO RMS Force 0.012307 0.000300 NO Maximum Displacement 0.093673 0.001800 NO RMS Displacement 0.043790 0.001200 NO Predicted change in Energy=-8.237740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936406 -1.078988 2 1 0 0.810951 -0.468203 -1.078988 3 1 0 -0.810951 -0.468203 -1.078988 4 1 0 0.000000 -1.156545 1.236353 5 1 0 1.001598 0.578273 1.236353 6 1 0 -1.001598 0.578273 1.236353 7 5 0 0.000000 0.000000 0.901594 8 7 0 0.000000 0.000000 -0.706269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621902 0.000000 3 H 1.621902 1.621902 0.000000 4 H 3.121097 2.547992 2.547992 0.000000 5 H 2.547992 2.547992 3.121097 2.003195 0.000000 6 H 2.547992 3.121097 2.547992 2.003195 2.003195 7 B 2.190790 2.190790 2.190790 1.204019 1.204019 8 N 1.007857 1.007857 1.007857 2.260835 2.260835 6 7 8 6 H 0.000000 7 B 1.204019 0.000000 8 N 2.260835 1.607862 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 0.936406 1.080998 2 1 0 -0.810951 -0.468203 1.080998 3 1 0 0.810951 -0.468203 1.080998 4 1 0 0.000000 -1.156545 -1.234343 5 1 0 -1.001598 0.578273 -1.234343 6 1 0 1.001598 0.578273 -1.234343 7 5 0 0.000000 0.000000 -0.899584 8 7 0 0.000000 0.000000 0.708279 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4821783 18.4344628 18.4344628 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 41.2024441402 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2234670414 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.009989571 -0.002680259 2 1 0.008651222 -0.004994786 -0.002680259 3 1 -0.008651222 -0.004994786 -0.002680259 4 1 0.000000000 -0.003456945 -0.000309986 5 1 0.002993802 0.001728473 -0.000309986 6 1 -0.002993802 0.001728473 -0.000309986 7 5 0.000000000 0.000000000 0.014336030 8 7 0.000000000 0.000000000 -0.005365296 ------------------------------------------------------------------- Cartesian Forces: Max 0.014336030 RMS 0.004963927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013406072 RMS 0.004428063 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= -7.82D-03 DEPred=-8.24D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4655D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06735 0.06735 Eigenvalues --- 0.13987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16297 0.25178 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.32665 0.45667 RFO step: Lambda=-1.64931222D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01599. Iteration 1 RMS(Cart)= 0.01459098 RMS(Int)= 0.00014459 Iteration 2 RMS(Cart)= 0.00018215 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005273 ClnCor: largest displacement from symmetrization is 6.82D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90457 0.01027 0.00144 0.01906 0.02050 1.92507 R2 1.90457 0.01027 0.00144 0.01906 0.02050 1.92507 R3 1.90457 0.01027 0.00144 0.01906 0.02050 1.92507 R4 2.27527 0.00323 -0.00097 0.01926 0.01828 2.29355 R5 2.27527 0.00323 -0.00097 0.01926 0.01828 2.29355 R6 2.27527 0.00323 -0.00097 0.01926 0.01828 2.29355 R7 3.03842 0.01341 -0.00169 0.05244 0.05075 3.08917 A1 1.96497 0.00142 -0.00078 0.01333 0.01243 1.97740 A2 1.96497 0.00142 -0.00078 0.01333 0.01243 1.97740 A3 1.85254 -0.00163 0.00084 -0.01536 -0.01463 1.83792 A4 1.96497 0.00142 -0.00078 0.01333 0.01243 1.97740 A5 1.85254 -0.00163 0.00084 -0.01536 -0.01463 1.83792 A6 1.85254 -0.00163 0.00084 -0.01536 -0.01463 1.83792 A7 1.87010 0.00114 -0.00007 0.00592 0.00584 1.87595 A8 1.87010 0.00114 -0.00007 0.00592 0.00584 1.87595 A9 1.94961 -0.00106 0.00006 -0.00549 -0.00544 1.94416 A10 1.87010 0.00114 -0.00007 0.00592 0.00584 1.87595 A11 1.94961 -0.00106 0.00006 -0.00549 -0.00544 1.94416 A12 1.94961 -0.00106 0.00006 -0.00549 -0.00544 1.94416 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 0.013406 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.034767 0.001800 NO RMS Displacement 0.014530 0.001200 NO Predicted change in Energy=-8.297098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.948520 -1.086300 2 1 0 0.821442 -0.474260 -1.086300 3 1 0 -0.821442 -0.474260 -1.086300 4 1 0 0.000000 -1.170649 1.240353 5 1 0 1.013812 0.585325 1.240353 6 1 0 -1.013812 0.585325 1.240353 7 5 0 0.000000 0.000000 0.919992 8 7 0 0.000000 0.000000 -0.714728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642884 0.000000 3 H 1.642884 1.642884 0.000000 4 H 3.147092 2.563794 2.563794 0.000000 5 H 2.563794 2.563794 3.147092 2.027624 0.000000 6 H 2.563794 3.147092 2.563794 2.027624 2.027624 7 B 2.219211 2.219211 2.219211 1.213693 1.213693 8 N 1.018703 1.018703 1.018703 2.278763 2.278763 6 7 8 6 H 0.000000 7 B 1.213693 0.000000 8 N 2.278763 1.634720 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 0.948520 1.089579 2 1 0 -0.821442 -0.474260 1.089579 3 1 0 0.821442 -0.474260 1.089579 4 1 0 0.000000 -1.170649 -1.237074 5 1 0 -1.013812 0.585325 -1.237074 6 1 0 1.013812 0.585325 -1.237074 7 5 0 0.000000 0.000000 -0.916713 8 7 0 0.000000 0.000000 0.718007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6315572 17.9776389 17.9776389 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 40.7242456552 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2244531435 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000468680 0.000242847 2 1 0.000405889 -0.000234340 0.000242847 3 1 -0.000405889 -0.000234340 0.000242847 4 1 0.000000000 0.001136495 -0.000721827 5 1 -0.000984234 -0.000568248 -0.000721827 6 1 0.000984234 -0.000568248 -0.000721827 7 5 0.000000000 0.000000000 0.008772414 8 7 0.000000000 0.000000000 -0.007335475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772414 RMS 0.002389546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006606933 RMS 0.001353104 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= -9.86D-04 DEPred=-8.30D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2555D+00 2.3499D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06879 0.06879 Eigenvalues --- 0.11256 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16281 0.21358 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.37463 0.45685 RFO step: Lambda=-2.01953252D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27235. Iteration 1 RMS(Cart)= 0.00674473 RMS(Int)= 0.00005785 Iteration 2 RMS(Cart)= 0.00004343 RMS(Int)= 0.00004401 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004401 ClnCor: largest displacement from symmetrization is 6.63D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92527 R2 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92527 R3 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92527 R4 2.29355 -0.00129 0.00498 -0.00392 0.00106 2.29460 R5 2.29355 -0.00129 0.00498 -0.00392 0.00106 2.29460 R6 2.29355 -0.00129 0.00498 -0.00392 0.00106 2.29460 R7 3.08917 0.00661 0.01382 0.02579 0.03961 3.12878 A1 1.97740 0.00045 0.00339 0.00406 0.00734 1.98474 A2 1.97740 0.00045 0.00339 0.00406 0.00734 1.98474 A3 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A4 1.97740 0.00045 0.00339 0.00406 0.00734 1.98474 A5 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A6 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A7 1.87595 0.00038 0.00159 0.00234 0.00392 1.87986 A8 1.87595 0.00038 0.00159 0.00234 0.00392 1.87986 A9 1.94416 -0.00036 -0.00148 -0.00219 -0.00368 1.94048 A10 1.87595 0.00038 0.00159 0.00234 0.00392 1.87986 A11 1.94416 -0.00036 -0.00148 -0.00219 -0.00368 1.94048 A12 1.94416 -0.00036 -0.00148 -0.00219 -0.00368 1.94048 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 0.006607 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024694 0.001800 NO RMS Displacement 0.006725 0.001200 NO Predicted change in Energy=-1.410471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.949979 -1.090739 2 1 0 0.822706 -0.474990 -1.090739 3 1 0 -0.822706 -0.474990 -1.090739 4 1 0 0.000000 -1.174011 1.243067 5 1 0 1.016723 0.587005 1.243067 6 1 0 -1.016723 0.587005 1.243067 7 5 0 0.000000 0.000000 0.933059 8 7 0 0.000000 0.000000 -0.722622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645413 0.000000 3 H 1.645413 1.645413 0.000000 4 H 3.155628 2.571406 2.571406 0.000000 5 H 2.571406 2.571406 3.155628 2.033447 0.000000 6 H 2.571406 3.155628 2.571406 2.033447 2.033447 7 B 2.235670 2.235670 2.235670 1.214252 1.214252 8 N 1.018809 1.018809 1.018809 2.289593 2.289593 6 7 8 6 H 0.000000 7 B 1.214252 0.000000 8 N 2.289593 1.655680 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 0.949979 1.094291 2 1 0 -0.822706 -0.474990 1.094291 3 1 0 0.822706 -0.474990 1.094291 4 1 0 0.000000 -1.174011 -1.239516 5 1 0 -1.016723 0.587005 -1.239516 6 1 0 1.016723 0.587005 -1.239516 7 5 0 0.000000 0.000000 -0.929507 8 7 0 0.000000 0.000000 0.726173 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2876323 17.6696012 17.6696012 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 40.5185092233 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246405189 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000004568 0.000201064 2 1 0.000003956 -0.000002284 0.000201064 3 1 -0.000003956 -0.000002284 0.000201064 4 1 0.000000000 0.001717157 -0.000476370 5 1 -0.001487101 -0.000858578 -0.000476370 6 1 0.001487101 -0.000858578 -0.000476370 7 5 0.000000000 0.000000000 0.003662622 8 7 0.000000000 0.000000000 -0.002836703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662622 RMS 0.001138524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233511 RMS 0.000725052 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= 4.54D-02 DXNew= 1.2555D+00 1.3621D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09129 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16236 0.19501 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.35040 0.47054 RFO step: Lambda=-3.47695768D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47646. Iteration 1 RMS(Cart)= 0.00361069 RMS(Int)= 0.00001708 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R2 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R3 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R4 2.29460 -0.00178 0.00050 -0.00546 -0.00495 2.28965 R5 2.29460 -0.00178 0.00050 -0.00546 -0.00495 2.28965 R6 2.29460 -0.00178 0.00050 -0.00546 -0.00495 2.28965 R7 3.12878 0.00223 0.01887 0.00224 0.02111 3.14990 A1 1.98474 0.00002 0.00350 -0.00071 0.00275 1.98749 A2 1.98474 0.00002 0.00350 -0.00071 0.00275 1.98749 A3 1.82896 -0.00003 -0.00427 0.00088 -0.00341 1.82555 A4 1.98474 0.00002 0.00350 -0.00071 0.00275 1.98749 A5 1.82896 -0.00003 -0.00427 0.00088 -0.00341 1.82555 A6 1.82896 -0.00003 -0.00427 0.00088 -0.00341 1.82555 A7 1.87986 0.00018 0.00187 0.00053 0.00239 1.88226 A8 1.87986 0.00018 0.00187 0.00053 0.00239 1.88226 A9 1.94048 -0.00017 -0.00175 -0.00050 -0.00226 1.93822 A10 1.87986 0.00018 0.00187 0.00053 0.00239 1.88226 A11 1.94048 -0.00017 -0.00175 -0.00050 -0.00226 1.93822 A12 1.94048 -0.00017 -0.00175 -0.00050 -0.00226 1.93822 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 0.002234 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.012352 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-3.625955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950834 -1.093238 2 1 0 0.823447 -0.475417 -1.093238 3 1 0 -0.823447 -0.475417 -1.093238 4 1 0 0.000000 -1.172526 1.244933 5 1 0 1.015438 0.586263 1.244933 6 1 0 -1.015438 0.586263 1.244933 7 5 0 0.000000 0.000000 0.939595 8 7 0 0.000000 0.000000 -0.727259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646893 0.000000 3 H 1.646893 1.646893 0.000000 4 H 3.158434 2.575087 2.575087 0.000000 5 H 2.575087 2.575087 3.158434 2.030875 0.000000 6 H 2.575087 3.158434 2.575087 2.030875 2.030875 7 B 2.244214 2.244214 2.244214 1.211631 1.211631 8 N 1.018836 1.018836 1.018836 2.294419 2.294419 6 7 8 6 H 0.000000 7 B 1.211631 0.000000 8 N 2.294419 1.666854 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 0.950834 1.096697 2 1 0 -0.823447 -0.475417 1.096697 3 1 0 0.823447 -0.475417 1.096697 4 1 0 0.000000 -1.172526 -1.241475 5 1 0 -1.015438 0.586263 -1.241475 6 1 0 1.015438 0.586263 -1.241475 7 5 0 0.000000 0.000000 -0.936137 8 7 0 0.000000 0.000000 0.730717 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3474032 17.5125951 17.5125951 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 40.4315542052 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=2591669. 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) = -83.2246856394 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 -0.000248335 0.000140420 2 1 -0.000215064 0.000124168 0.000140420 3 1 0.000215064 0.000124168 0.000140420 4 1 0.000000000 0.000774502 -0.000177611 5 1 -0.000670739 -0.000387251 -0.000177611 6 1 0.000670739 -0.000387251 -0.000177611 7 5 0.000000000 0.000000000 0.000646348 8 7 0.000000000 0.000000000 -0.000534775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774502 RMS 0.000344124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794265 RMS 0.000277667 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= -4.51D-05 DEPred=-3.63D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2555D+00 7.4064D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05869 0.05869 0.06999 0.06999 Eigenvalues --- 0.08340 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18843 0.27797 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.47997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.06198036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22661 -0.22661 Iteration 1 RMS(Cart)= 0.00100691 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 4.65D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R2 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R3 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R4 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R5 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R6 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R7 3.14990 0.00011 0.00478 -0.00236 0.00243 3.15232 A1 1.98749 -0.00003 0.00062 -0.00058 0.00005 1.98754 A2 1.98749 -0.00003 0.00062 -0.00058 0.00005 1.98754 A3 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A4 1.98749 -0.00003 0.00062 -0.00058 0.00005 1.98754 A5 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A6 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A7 1.88226 0.00004 0.00054 -0.00008 0.00046 1.88272 A8 1.88226 0.00004 0.00054 -0.00008 0.00046 1.88272 A9 1.93822 -0.00004 -0.00051 0.00008 -0.00044 1.93779 A10 1.88226 0.00004 0.00054 -0.00008 0.00046 1.88272 A11 1.93822 -0.00004 -0.00051 0.00008 -0.00044 1.93779 A12 1.93822 -0.00004 -0.00051 0.00008 -0.00044 1.93779 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 0.000794 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.964121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950767 -1.093392 2 1 0 0.823388 -0.475384 -1.093392 3 1 0 -0.823388 -0.475384 -1.093392 4 1 0 0.000000 -1.171003 1.245096 5 1 0 1.014118 0.585502 1.245096 6 1 0 -1.014118 0.585502 1.245096 7 5 0 0.000000 0.000000 0.940225 8 7 0 0.000000 0.000000 -0.727914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646777 0.000000 3 H 1.646777 1.646777 0.000000 4 H 3.157599 2.574952 2.574952 0.000000 5 H 2.574952 2.574952 3.157599 2.028237 0.000000 6 H 2.574952 3.157599 2.574952 2.028237 2.028237 7 B 2.244895 2.244895 2.244895 1.210039 1.210039 8 N 1.018593 1.018593 1.018593 2.294344 2.294344 6 7 8 6 H 0.000000 7 B 1.210039 0.000000 8 N 2.294344 1.668139 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 0.950767 1.096772 2 1 0 -0.823388 -0.475384 1.096772 3 1 0 0.823388 -0.475384 1.096772 4 1 0 0.000000 -1.171003 -1.241716 5 1 0 -1.014118 0.585502 -1.241716 6 1 0 1.014118 0.585502 -1.241716 7 5 0 0.000000 0.000000 -0.936845 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4666073 17.4985757 17.4985757 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 40.4345822637 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=2591669. 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) = -83.2246901279 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 -0.000097662 0.000051777 2 1 -0.000084578 0.000048831 0.000051777 3 1 0.000084578 0.000048831 0.000051777 4 1 0.000000000 0.000114736 -0.000039897 5 1 -0.000099364 -0.000057368 -0.000039897 6 1 0.000099364 -0.000057368 -0.000039897 7 5 0.000000000 0.000000000 0.000020982 8 7 0.000000000 0.000000000 -0.000056620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114736 RMS 0.000059361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121086 RMS 0.000057223 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= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2555D+00 1.7722D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08058 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.19831 0.23574 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.45675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69733459D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26872 -0.32589 0.05718 Iteration 1 RMS(Cart)= 0.00029462 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R2 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R3 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R4 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R7 3.15232 -0.00010 -0.00055 -0.00001 -0.00056 3.15176 A1 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A2 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A3 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A4 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A5 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A6 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A7 1.88272 0.00001 -0.00001 0.00010 0.00009 1.88281 A8 1.88272 0.00001 -0.00001 0.00010 0.00009 1.88281 A9 1.93779 -0.00001 0.00001 -0.00010 -0.00009 1.93770 A10 1.88272 0.00001 -0.00001 0.00010 0.00009 1.88281 A11 1.93779 -0.00001 0.00001 -0.00010 -0.00009 1.93770 A12 1.93779 -0.00001 0.00001 -0.00010 -0.00009 1.93770 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 0.000506 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.613582D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8774 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8774 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.593 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8774 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.593 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.593 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8717 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8717 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0269 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8717 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0269 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0269 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -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 0.950767 -1.093392 2 1 0 0.823388 -0.475384 -1.093392 3 1 0 -0.823388 -0.475384 -1.093392 4 1 0 0.000000 -1.171003 1.245096 5 1 0 1.014118 0.585502 1.245096 6 1 0 -1.014118 0.585502 1.245096 7 5 0 0.000000 0.000000 0.940225 8 7 0 0.000000 0.000000 -0.727914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646777 0.000000 3 H 1.646777 1.646777 0.000000 4 H 3.157599 2.574952 2.574952 0.000000 5 H 2.574952 2.574952 3.157599 2.028237 0.000000 6 H 2.574952 3.157599 2.574952 2.028237 2.028237 7 B 2.244895 2.244895 2.244895 1.210039 1.210039 8 N 1.018593 1.018593 1.018593 2.294344 2.294344 6 7 8 6 H 0.000000 7 B 1.210039 0.000000 8 N 2.294344 1.668139 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 0.950767 1.096772 2 1 0 -0.823388 -0.475384 1.096772 3 1 0 0.823388 -0.475384 1.096772 4 1 0 0.000000 -1.171003 -1.241716 5 1 0 -1.014118 0.585502 -1.241716 6 1 0 1.014118 0.585502 -1.241716 7 5 0 0.000000 0.000000 -0.936845 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4666073 17.4985757 17.4985757 ********************************************************************** 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54902 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76067 1.76067 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27032 2.27032 2.29435 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44792 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72441 2.90646 2.90646 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21876 3.21876 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13831 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15458 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13831 -0.23732 -0.13702 7 2S -0.00040 0.00134 0.01201 -0.13387 -0.07729 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 11 3 H 1S 0.00022 0.00012 0.13831 0.23732 -0.13702 12 2S -0.00040 0.00134 0.01201 0.13387 -0.07729 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 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0.00090 26 6 H 1S 0.52247 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51486 33 2PX 0.60233 34 2PY 0.60233 35 2PZ 0.31525 36 3S 0.33514 37 3PX 0.25530 38 3PY 0.25530 39 3PZ 0.04274 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 0.92304 51 3S 0.84751 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57291 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 0.418959 -0.021356 -0.021356 0.003400 -0.001438 -0.001438 2 H -0.021356 0.418959 -0.021356 -0.001438 -0.001438 0.003400 3 H -0.021356 -0.021356 0.418959 -0.001438 0.003400 -0.001438 4 H 0.003400 -0.001438 -0.001438 0.766733 -0.020039 -0.020039 5 H -0.001438 -0.001438 0.003400 -0.020039 0.766733 -0.020039 6 H -0.001438 0.003400 -0.001438 -0.020039 -0.020039 0.766733 7 B -0.017532 -0.017532 -0.017532 0.417340 0.417340 0.417340 8 N 0.338486 0.338486 0.338486 -0.027547 -0.027547 -0.027547 7 8 1 H -0.017532 0.338486 2 H -0.017532 0.338486 3 H -0.017532 0.338486 4 H 0.417340 -0.027547 5 H 0.417340 -0.027547 6 H 0.417340 -0.027547 7 B 3.582033 0.182831 8 N 0.182831 6.475976 Mulliken charges: 1 1 H 0.302275 2 H 0.302275 3 H 0.302275 4 H -0.116971 5 H -0.116971 6 H -0.116971 7 B 0.035713 8 N -0.591625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315201 8 N 0.315201 Electronic spatial extent (au): = 117.9551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5648 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3925 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5239 YYZZ= -23.5239 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043458226365D+01 E-N=-2.729557865446D+02 KE= 8.236640056684D+01 Symmetry A' KE= 7.822410807166D+01 Symmetry A" KE= 4.142292495175D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413420 21.956809 2 (A1)--O -6.674660 10.799455 3 (A1)--O -0.947381 1.854141 4 (E)--O -0.547840 1.347940 5 (E)--O -0.547840 1.347940 6 (A1)--O -0.503754 1.216452 7 (A1)--O -0.346807 1.214051 8 (E)--O -0.266998 0.723206 9 (E)--O -0.266998 0.723206 10 (A1)--V 0.028122 1.063494 11 (E)--V 0.105812 1.056131 12 (E)--V 0.105812 1.056131 13 (A1)--V 0.185656 1.078908 14 (E)--V 0.220635 0.666550 15 (E)--V 0.220635 0.666550 16 (A1)--V 0.249548 1.207374 17 (E)--V 0.455001 1.389686 18 (E)--V 0.455001 1.389686 19 (A1)--V 0.478554 1.641424 20 (E)--V 0.652930 1.724208 21 (E)--V 0.652930 1.724208 22 (A1)--V 0.668623 2.061122 23 (A1)--V 0.788704 2.228018 24 (E)--V 0.801344 2.818010 25 (E)--V 0.801344 2.818010 26 (A1)--V 0.887389 2.302828 27 (E)--V 0.956552 2.076339 28 (E)--V 0.956552 2.076339 29 (A1)--V 0.999401 2.325078 30 (E)--V 1.184978 2.115819 31 (E)--V 1.184978 2.115819 32 (A1)--V 1.441466 2.589238 33 (E)--V 1.549016 2.505691 34 (E)--V 1.549016 2.505691 35 (A1)--V 1.660667 2.851429 36 (E)--V 1.760668 2.729932 37 (E)--V 1.760668 2.729932 38 (A2)--V 2.005145 2.906535 39 (A2)--V 2.086567 2.772307 40 (E)--V 2.180922 3.441970 41 (E)--V 2.180922 3.441970 42 (E)--V 2.270323 3.109447 43 (E)--V 2.270323 3.109447 44 (A1)--V 2.294347 3.614665 45 (E)--V 2.443117 3.301747 46 (E)--V 2.443117 3.301747 47 (A1)--V 2.447917 3.174278 48 (E)--V 2.691502 3.490023 49 (E)--V 2.691502 3.490023 50 (A1)--V 2.724415 3.721813 51 (E)--V 2.906457 3.974074 52 (E)--V 2.906457 3.974074 53 (A1)--V 3.040194 4.391560 54 (A1)--V 3.163437 5.630358 55 (E)--V 3.218763 4.592848 56 (E)--V 3.218763 4.592848 57 (E)--V 3.401671 5.212768 58 (E)--V 3.401671 5.212768 59 (A1)--V 3.637072 7.738803 60 (A1)--V 4.113354 9.217258 Total kinetic energy from orbitals= 8.236640056684D+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: nh3bh3_opt_freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09978 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29794 4 H 1 py Ryd( 2p) 0.00056 2.91468 5 H 1 pz Ryd( 2p) 0.00031 2.37497 6 H 2 S Val( 1S) 0.56150 0.09978 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.76050 9 H 2 py Ryd( 2p) 0.00031 2.45213 10 H 2 pz Ryd( 2p) 0.00031 2.37497 11 H 3 S Val( 1S) 0.56150 0.09978 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76050 14 H 3 py Ryd( 2p) 0.00031 2.45213 15 H 3 pz Ryd( 2p) 0.00031 2.37497 16 H 4 S Val( 1S) 1.05828 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80211 18 H 4 px Ryd( 2p) 0.00001 2.33160 19 H 4 py Ryd( 2p) 0.00029 2.90376 20 H 4 pz Ryd( 2p) 0.00008 2.33617 21 H 5 S Val( 1S) 1.05828 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80211 23 H 5 px Ryd( 2p) 0.00022 2.76072 24 H 5 py Ryd( 2p) 0.00008 2.47464 25 H 5 pz Ryd( 2p) 0.00008 2.33617 26 H 6 S Val( 1S) 1.05828 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80211 28 H 6 px Ryd( 2p) 0.00022 2.76072 29 H 6 py Ryd( 2p) 0.00008 2.47464 30 H 6 pz Ryd( 2p) 0.00008 2.33617 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85101 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80505 34 B 7 S Ryd( 4S) 0.00001 3.57317 35 B 7 px Val( 2p) 0.95391 0.11551 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95391 0.11551 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40522 0.09574 40 B 7 pz Ryd( 3p) 0.00133 0.48331 41 B 7 dxy Ryd( 3d) 0.00093 1.98438 42 B 7 dxz Ryd( 3d) 0.00008 1.70332 43 B 7 dyz Ryd( 3d) 0.00008 1.70332 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98438 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26087 47 N 8 S Val( 2S) 1.43848 -0.67185 48 N 8 S Ryd( 3S) 0.00104 1.39019 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27995 51 N 8 px Ryd( 3p) 0.00047 0.76246 52 N 8 py Val( 2p) 1.44429 -0.27995 53 N 8 py Ryd( 3p) 0.00047 0.76246 54 N 8 pz Val( 2p) 1.62712 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00029 2.38740 57 N 8 dxz Ryd( 3d) 0.00111 2.16244 58 N 8 dyz Ryd( 3d) 0.00111 2.16244 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38740 60 N 8 dz2 Ryd( 3d) 0.00004 2.30071 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05828 0.00052 1.05879 H 5 -0.05879 0.00000 1.05828 0.00052 1.05879 H 6 -0.05879 0.00000 1.05828 0.00052 1.05879 B 7 -0.17044 1.99948 3.16405 0.00692 5.17044 N 8 -0.96210 1.99973 5.95418 0.00819 7.96210 ======================================================================= * 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 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) 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 17.95500 0.04500 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95579 ( 99.684% of 14) ================== ============================ Total Lewis 17.95500 ( 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 0.04500 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 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 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 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 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 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 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 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 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 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 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 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 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.26%)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 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1199 -0.0692 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1199 -0.0692 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0000 -0.0344 0.1385 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.90( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.0298 0.0172 0.1385 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.93%)p50.90( 98.07%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0298 0.0172 0.1385 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.93%)p50.90( 98.07%) 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 0.2437 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 0.2437 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.86( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0566 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%)d61.15( 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( 59.90%)p 0.63( 37.75%)d 0.04( 2.36%) 0.0000 -0.0191 0.7730 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6134 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 -0.0558 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9735 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 -0.0558 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.64%)p 1.59( 61.30%)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( 99.68%)d 0.00( 0.32%) 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%)d52.76( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 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 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 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 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 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 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 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 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 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 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 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 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.26%)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 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - 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 - N 8 1.99648 -0.67478 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67478 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67478 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59791 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72010 11. RY*( 2) H 1 0.00022 2.29794 12. RY*( 3) H 1 0.00021 2.15125 13. RY*( 4) H 1 0.00001 2.96015 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29794 16. RY*( 3) H 2 0.00021 2.15125 17. RY*( 4) H 2 0.00001 2.96015 18. RY*( 1) H 3 0.00119 0.72010 19. RY*( 2) H 3 0.00022 2.29794 20. RY*( 3) H 3 0.00021 2.15125 21. RY*( 4) H 3 0.00001 2.96015 22. RY*( 1) H 4 0.00014 0.83240 23. RY*( 2) H 4 0.00001 2.33160 24. RY*( 3) H 4 0.00001 2.90614 25. RY*( 4) H 4 0.00001 2.30131 26. RY*( 1) H 5 0.00014 0.83240 27. RY*( 2) H 5 0.00001 2.76261 28. RY*( 3) H 5 0.00001 2.47513 29. RY*( 4) H 5 0.00001 2.30131 30. RY*( 1) H 6 0.00014 0.83240 31. RY*( 2) H 6 0.00001 2.76261 32. RY*( 3) H 6 0.00001 2.47513 33. RY*( 4) H 6 0.00001 2.30131 34. RY*( 1) B 7 0.00100 0.54824 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60729 37. RY*( 4) B 7 0.00002 0.82442 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95203 40. RY*( 7) B 7 0.00000 1.63071 41. RY*( 8) B 7 0.00000 1.63802 42. RY*( 9) B 7 0.00000 1.94472 43. RY*( 10) B 7 0.00000 1.83581 44. RY*( 1) N 8 0.00048 1.25769 45. RY*( 2) N 8 0.00032 2.28887 46. RY*( 3) N 8 0.00032 2.28887 47. RY*( 4) N 8 0.00003 0.95485 48. RY*( 5) N 8 0.00000 3.82320 49. RY*( 6) N 8 0.00000 2.25294 50. RY*( 7) N 8 0.00000 0.76434 51. RY*( 8) N 8 0.00000 0.76593 52. RY*( 9) N 8 0.00000 2.25135 53. RY*( 10) N 8 0.00000 2.29888 54. BD*( 1) H 1 - N 8 0.00812 0.41802 55. BD*( 1) H 2 - N 8 0.00812 0.41802 56. BD*( 1) H 3 - N 8 0.00812 0.41802 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 8 0.00526 0.26749 ------------------------------- Total Lewis 17.95500 ( 99.7500%) 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-135-018|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MG441 7|13-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||nh3bh3_opt_freq||0,1|H,-0.0000000019,0.9507670919,-1.09339210 98|H,0.8233884557,-0.4753835443,-1.0933921098|H,-0.8233884537,-0.47538 35476,-1.0933921098|H,0.0000000024,-1.1710031611,1.2450955844|H,1.0141 184842,0.5855015826,1.2450955844|H,-1.0141184866,0.5855015785,1.245095 5844|B,0.,0.,0.9402246144|N,0.,0.,-0.7279139167||Version=EM64W-G09RevD .01|State=1-A1|HF=-83.2246901|RMSD=1.643e-009|RMSF=5.936e-005|Dipole=0 .,0.,-2.189345|Quadrupole=0.1322224,0.1322224,-0.2644449,0.,0.,0.|PG=C 03V [C3(B1N1),3SGV(H2)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 13 15:29:28 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" --------------- nh3bh3_opt_freq --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000019,0.9507670919,-1.0933921098 H,0,0.8233884557,-0.4753835443,-1.0933921098 H,0,-0.8233884537,-0.4753835476,-1.0933921098 H,0,0.0000000024,-1.1710031611,1.2450955844 H,0,1.0141184842,0.5855015826,1.2450955844 H,0,-1.0141184866,0.5855015785,1.2450955844 B,0,0.,0.,0.9402246144 N,0,0.,0.,-0.7279139167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0186 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.21 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.21 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.21 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8774 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8774 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.593 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8774 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.593 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.593 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8717 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8717 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0269 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8717 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0269 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0269 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -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 0.950767 -1.093392 2 1 0 0.823388 -0.475384 -1.093392 3 1 0 -0.823388 -0.475384 -1.093392 4 1 0 0.000000 -1.171003 1.245096 5 1 0 1.014118 0.585502 1.245096 6 1 0 -1.014118 0.585502 1.245096 7 5 0 0.000000 0.000000 0.940225 8 7 0 0.000000 0.000000 -0.727914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646777 0.000000 3 H 1.646777 1.646777 0.000000 4 H 3.157599 2.574952 2.574952 0.000000 5 H 2.574952 2.574952 3.157599 2.028237 0.000000 6 H 2.574952 3.157599 2.574952 2.028237 2.028237 7 B 2.244895 2.244895 2.244895 1.210039 1.210039 8 N 1.018593 1.018593 1.018593 2.294344 2.294344 6 7 8 6 H 0.000000 7 B 1.210039 0.000000 8 N 2.294344 1.668139 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 0.950767 1.096772 2 1 0 -0.823388 -0.475384 1.096772 3 1 0 0.823388 -0.475384 1.096772 4 1 0 0.000000 -1.171003 -1.241716 5 1 0 -1.014118 0.585502 -1.241716 6 1 0 1.014118 0.585502 -1.241716 7 5 0 0.000000 0.000000 -0.936845 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4666073 17.4985757 17.4985757 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 40.4345822637 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\NH3BH3\nh3bh3_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=2591669. 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) = -83.2246901279 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=2562281. 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 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.23D-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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54902 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76067 1.76067 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27032 2.27032 2.29435 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44792 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72441 2.90646 2.90646 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21876 3.21876 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13831 0.27403 0.00000 2 2S -0.00040 0.00134 0.01201 0.15458 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 4 3PY 0.00008 -0.00013 -0.01846 -0.00935 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13831 -0.13702 -0.23732 7 2S -0.00040 0.00134 0.01201 -0.07729 -0.13387 8 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 9 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 11 3 H 1S 0.00022 0.00012 0.13831 -0.13702 0.23732 12 2S -0.00040 0.00134 0.01201 -0.07729 0.13387 13 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 14 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01934 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 19 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 22 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 23 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 24 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 25 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 27 2S 0.00008 0.00507 0.00792 0.00967 0.01675 28 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 29 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 30 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 31 7 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 32 2S -0.00017 0.05630 0.03783 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 34 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 35 2PZ 0.00021 0.00146 0.04151 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 38 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00343 -0.00079 0.00000 42 4ZZ 0.00046 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0.02812 1 1 H 1S 0.06600 0.04112 0.00000 -0.06625 -0.06482 2 2S 0.03295 0.06124 0.00000 -0.06971 -0.84307 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 5 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06600 0.04112 0.05737 0.03312 -0.06482 7 2S 0.03295 0.06124 0.06037 0.03485 -0.84307 8 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 9 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 10 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 11 3 H 1S 0.06600 0.04112 -0.05737 0.03312 -0.06482 12 2S 0.03295 0.06124 -0.06037 0.03485 -0.84307 13 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 14 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 15 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 16 4 H 1S -0.10021 0.13723 0.00000 -0.27187 0.01759 17 2S -0.07596 0.14667 0.00000 -0.31811 -0.10499 18 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 19 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 20 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 21 5 H 1S 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0.00000 -0.02099 -0.00123 42 4ZZ -0.01027 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01263 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02579 -0.12066 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 50 2PZ 0.39111 0.38011 0.00000 0.00000 0.16049 51 3S -0.05277 -0.22895 0.00000 0.00000 1.77330 52 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 54 3PZ 0.24650 0.25608 0.00000 0.00000 0.30129 55 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 56 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V 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0.00358 0.00000 0.01322 0.00000 -0.00017 21 5 H 1S 0.00364 0.00631 0.04529 0.09022 -0.05209 22 2S -0.01366 -0.02366 0.31431 1.64066 -0.94724 23 3PX 0.00075 -0.00085 -0.00338 0.00428 0.00749 24 3PY 0.00172 -0.00075 0.00195 0.00749 0.01293 25 3PZ -0.00179 -0.00310 0.01322 -0.00015 0.00009 26 6 H 1S 0.00364 -0.00631 0.04529 -0.09022 -0.05209 27 2S -0.01366 0.02366 0.31431 -1.64066 -0.94724 28 3PX -0.00075 -0.00085 0.00338 0.00428 -0.00749 29 3PY 0.00172 0.00075 0.00195 -0.00749 0.01293 30 3PZ -0.00179 0.00310 0.01322 0.00015 0.00009 31 7 B 1S 0.00000 0.00000 -0.03312 0.00000 0.00000 32 2S 0.00000 0.00000 0.02367 0.00000 0.00000 33 2PX 0.00000 0.03244 0.00000 0.30285 0.00000 34 2PY -0.03244 0.00000 0.00000 0.00000 0.30285 35 2PZ 0.00000 0.00000 0.36100 0.00000 0.00000 36 3S 0.00000 0.00000 0.16979 0.00000 0.00000 37 3PX 0.00000 -0.14051 0.00000 1.89345 0.00000 38 3PY 0.14051 0.00000 0.00000 0.00000 1.89345 39 3PZ 0.00000 0.00000 1.36255 0.00000 0.00000 40 4XX -0.00413 0.00000 0.01402 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(E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24955 0.45500 0.45500 0.47855 0.65293 1 1 H 1S -0.00704 0.00000 -0.14161 0.11974 -0.70977 2 2S -0.04257 0.00000 -0.10784 -0.16129 0.23735 3 3PX 0.00000 0.01614 0.00000 0.00000 0.00000 4 3PY 0.00587 0.00000 -0.00962 0.01537 0.00996 5 3PZ 0.00772 0.00000 -0.02902 -0.03039 0.00553 6 2 H 1S -0.00704 0.12264 0.07080 0.11974 0.35489 7 2S -0.04257 0.09339 0.05392 -0.16129 -0.11868 8 3PX -0.00508 -0.00318 -0.01115 -0.01331 -0.02416 9 3PY -0.00293 -0.01115 0.00970 -0.00769 0.05179 10 3PZ 0.00772 0.02514 0.01451 -0.03039 -0.00276 11 3 H 1S -0.00704 -0.12264 0.07080 0.11974 0.35489 12 2S -0.04257 -0.09339 0.05392 -0.16129 -0.11868 13 3PX 0.00508 -0.00318 0.01115 0.01331 0.02416 14 3PY -0.00293 0.01115 0.00970 -0.00769 0.05179 15 3PZ 0.00772 -0.02514 0.01451 -0.03039 -0.00276 16 4 H 1S 0.00251 0.00000 0.25205 0.08520 0.12667 17 2S -1.37645 0.00000 0.09211 -0.07359 -0.64823 18 3PX 0.00000 0.00344 0.00000 0.00000 0.00000 19 3PY 0.00430 0.00000 0.03810 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0.00090 26 6 H 1S 0.52247 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51486 33 2PX 0.60233 34 2PY 0.60233 35 2PZ 0.31525 36 3S 0.33514 37 3PX 0.25530 38 3PY 0.25530 39 3PZ 0.04274 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 0.92304 51 3S 0.84751 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57291 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 0.418959 -0.021356 -0.021356 0.003400 -0.001438 -0.001438 2 H -0.021356 0.418959 -0.021356 -0.001438 -0.001438 0.003400 3 H -0.021356 -0.021356 0.418959 -0.001438 0.003400 -0.001438 4 H 0.003400 -0.001438 -0.001438 0.766733 -0.020039 -0.020039 5 H -0.001438 -0.001438 0.003400 -0.020039 0.766733 -0.020039 6 H -0.001438 0.003400 -0.001438 -0.020039 -0.020039 0.766733 7 B -0.017532 -0.017532 -0.017532 0.417340 0.417340 0.417340 8 N 0.338486 0.338486 0.338486 -0.027547 -0.027547 -0.027547 7 8 1 H -0.017532 0.338486 2 H -0.017532 0.338486 3 H -0.017532 0.338486 4 H 0.417340 -0.027547 5 H 0.417340 -0.027547 6 H 0.417340 -0.027547 7 B 3.582033 0.182831 8 N 0.182831 6.475975 Mulliken charges: 1 1 H 0.302275 2 H 0.302275 3 H 0.302275 4 H -0.116971 5 H -0.116971 6 H -0.116971 7 B 0.035713 8 N -0.591625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315201 8 N 0.315201 APT charges: 1 1 H 0.180591 2 H 0.180595 3 H 0.180595 4 H -0.235405 5 H -0.235403 6 H -0.235403 7 B 0.527823 8 N -0.363406 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178388 8 N 0.178376 Electronic spatial extent (au): = 117.9551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5648 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3925 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5239 YYZZ= -23.5239 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043458226365D+01 E-N=-2.729557864738D+02 KE= 8.236640052866D+01 Symmetry A' KE= 7.822410804607D+01 Symmetry A" KE= 4.142292482591D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413420 21.956809 2 (A1)--O -6.674660 10.799455 3 (A1)--O -0.947381 1.854141 4 (E)--O -0.547840 1.347940 5 (E)--O -0.547840 1.347940 6 (A1)--O -0.503754 1.216452 7 (A1)--O -0.346807 1.214051 8 (E)--O -0.266998 0.723206 9 (E)--O -0.266998 0.723206 10 (A1)--V 0.028122 1.063494 11 (E)--V 0.105812 1.056131 12 (E)--V 0.105812 1.056131 13 (A1)--V 0.185656 1.078908 14 (E)--V 0.220635 0.666550 15 (E)--V 0.220635 0.666550 16 (A1)--V 0.249548 1.207374 17 (E)--V 0.455001 1.389686 18 (E)--V 0.455001 1.389686 19 (A1)--V 0.478554 1.641424 20 (E)--V 0.652930 1.724208 21 (E)--V 0.652930 1.724208 22 (A1)--V 0.668623 2.061122 23 (A1)--V 0.788704 2.228018 24 (E)--V 0.801344 2.818010 25 (E)--V 0.801344 2.818010 26 (A1)--V 0.887389 2.302828 27 (E)--V 0.956552 2.076339 28 (E)--V 0.956552 2.076339 29 (A1)--V 0.999401 2.325078 30 (E)--V 1.184978 2.115819 31 (E)--V 1.184978 2.115819 32 (A1)--V 1.441466 2.589238 33 (E)--V 1.549016 2.505691 34 (E)--V 1.549016 2.505691 35 (A1)--V 1.660667 2.851429 36 (E)--V 1.760668 2.729932 37 (E)--V 1.760668 2.729932 38 (A2)--V 2.005145 2.906535 39 (A2)--V 2.086567 2.772307 40 (E)--V 2.180922 3.441970 41 (E)--V 2.180922 3.441970 42 (E)--V 2.270323 3.109447 43 (E)--V 2.270323 3.109447 44 (A1)--V 2.294347 3.614665 45 (E)--V 2.443117 3.301747 46 (E)--V 2.443117 3.301747 47 (A1)--V 2.447917 3.174278 48 (E)--V 2.691502 3.490023 49 (E)--V 2.691502 3.490023 50 (A1)--V 2.724415 3.721813 51 (E)--V 2.906457 3.974074 52 (E)--V 2.906457 3.974074 53 (A1)--V 3.040194 4.391560 54 (A1)--V 3.163437 5.630358 55 (E)--V 3.218763 4.592848 56 (E)--V 3.218763 4.592848 57 (E)--V 3.401671 5.212768 58 (E)--V 3.401671 5.212768 59 (A1)--V 3.637072 7.738803 60 (A1)--V 4.113354 9.217258 Total kinetic energy from orbitals= 8.236640052866D+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: nh3bh3_opt_freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09978 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29794 4 H 1 py Ryd( 2p) 0.00056 2.91468 5 H 1 pz Ryd( 2p) 0.00031 2.37497 6 H 2 S Val( 1S) 0.56150 0.09978 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.76050 9 H 2 py Ryd( 2p) 0.00031 2.45213 10 H 2 pz Ryd( 2p) 0.00031 2.37497 11 H 3 S Val( 1S) 0.56150 0.09978 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76050 14 H 3 py Ryd( 2p) 0.00031 2.45213 15 H 3 pz Ryd( 2p) 0.00031 2.37497 16 H 4 S Val( 1S) 1.05828 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80211 18 H 4 px Ryd( 2p) 0.00001 2.33160 19 H 4 py Ryd( 2p) 0.00029 2.90376 20 H 4 pz Ryd( 2p) 0.00008 2.33617 21 H 5 S Val( 1S) 1.05828 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80211 23 H 5 px Ryd( 2p) 0.00022 2.76072 24 H 5 py Ryd( 2p) 0.00008 2.47464 25 H 5 pz Ryd( 2p) 0.00008 2.33617 26 H 6 S Val( 1S) 1.05828 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80211 28 H 6 px Ryd( 2p) 0.00022 2.76072 29 H 6 py Ryd( 2p) 0.00008 2.47464 30 H 6 pz Ryd( 2p) 0.00008 2.33617 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85101 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80505 34 B 7 S Ryd( 4S) 0.00001 3.57317 35 B 7 px Val( 2p) 0.95391 0.11551 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95391 0.11551 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40522 0.09574 40 B 7 pz Ryd( 3p) 0.00133 0.48331 41 B 7 dxy Ryd( 3d) 0.00093 1.98438 42 B 7 dxz Ryd( 3d) 0.00008 1.70332 43 B 7 dyz Ryd( 3d) 0.00008 1.70332 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98438 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26087 47 N 8 S Val( 2S) 1.43848 -0.67185 48 N 8 S Ryd( 3S) 0.00104 1.39019 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27995 51 N 8 px Ryd( 3p) 0.00047 0.76246 52 N 8 py Val( 2p) 1.44429 -0.27995 53 N 8 py Ryd( 3p) 0.00047 0.76246 54 N 8 pz Val( 2p) 1.62712 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00029 2.38740 57 N 8 dxz Ryd( 3d) 0.00111 2.16244 58 N 8 dyz Ryd( 3d) 0.00111 2.16244 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38740 60 N 8 dz2 Ryd( 3d) 0.00004 2.30071 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05828 0.00052 1.05879 H 5 -0.05879 0.00000 1.05828 0.00052 1.05879 H 6 -0.05879 0.00000 1.05828 0.00052 1.05879 B 7 -0.17044 1.99948 3.16405 0.00692 5.17044 N 8 -0.96210 1.99973 5.95418 0.00819 7.96210 ======================================================================= * 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 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) 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 17.95500 0.04500 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95579 ( 99.684% of 14) ================== ============================ Total Lewis 17.95500 ( 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 0.04500 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 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 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 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 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 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 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 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 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 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 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 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 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.26%)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 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1199 -0.0692 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1199 -0.0692 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0000 -0.0344 0.1385 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.90( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.0298 0.0172 0.1385 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.93%)p50.90( 98.07%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0298 0.0172 0.1385 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.93%)p50.90( 98.07%) 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 0.2437 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 0.2437 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.86( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0566 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%)d61.15( 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( 59.90%)p 0.63( 37.75%)d 0.04( 2.36%) 0.0000 -0.0191 0.7730 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6134 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 -0.0558 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9735 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 -0.0558 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.64%)p 1.59( 61.30%)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( 99.68%)d 0.00( 0.32%) 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%)d52.76( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 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 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 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 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 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 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 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 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 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 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 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 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.26%)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 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - 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 - N 8 1.99648 -0.67478 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67478 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67478 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59791 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72010 11. RY*( 2) H 1 0.00022 2.29794 12. RY*( 3) H 1 0.00021 2.15125 13. RY*( 4) H 1 0.00001 2.96015 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29794 16. RY*( 3) H 2 0.00021 2.15125 17. RY*( 4) H 2 0.00001 2.96015 18. RY*( 1) H 3 0.00119 0.72010 19. RY*( 2) H 3 0.00022 2.29794 20. RY*( 3) H 3 0.00021 2.15125 21. RY*( 4) H 3 0.00001 2.96015 22. RY*( 1) H 4 0.00014 0.83240 23. RY*( 2) H 4 0.00001 2.33160 24. RY*( 3) H 4 0.00001 2.90614 25. RY*( 4) H 4 0.00001 2.30131 26. RY*( 1) H 5 0.00014 0.83240 27. RY*( 2) H 5 0.00001 2.76261 28. RY*( 3) H 5 0.00001 2.47513 29. RY*( 4) H 5 0.00001 2.30131 30. RY*( 1) H 6 0.00014 0.83240 31. RY*( 2) H 6 0.00001 2.76261 32. RY*( 3) H 6 0.00001 2.47513 33. RY*( 4) H 6 0.00001 2.30131 34. RY*( 1) B 7 0.00100 0.54824 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60729 37. RY*( 4) B 7 0.00002 0.82442 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95203 40. RY*( 7) B 7 0.00000 1.63071 41. RY*( 8) B 7 0.00000 1.63802 42. RY*( 9) B 7 0.00000 1.94472 43. RY*( 10) B 7 0.00000 1.83581 44. RY*( 1) N 8 0.00048 1.25769 45. RY*( 2) N 8 0.00032 2.28887 46. RY*( 3) N 8 0.00032 2.28887 47. RY*( 4) N 8 0.00003 0.95485 48. RY*( 5) N 8 0.00000 3.82320 49. RY*( 6) N 8 0.00000 2.25294 50. RY*( 7) N 8 0.00000 0.76434 51. RY*( 8) N 8 0.00000 0.76593 52. RY*( 9) N 8 0.00000 2.25135 53. RY*( 10) N 8 0.00000 2.29888 54. BD*( 1) H 1 - N 8 0.00812 0.41802 55. BD*( 1) H 2 - N 8 0.00812 0.41802 56. BD*( 1) H 3 - N 8 0.00812 0.41802 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 8 0.00526 0.26749 ------------------------------- Total Lewis 17.95500 ( 99.7500%) 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 --- -0.0618 -0.0459 -0.0066 21.6264 21.6324 40.3000 Low frequencies --- 265.9346 632.2346 640.0641 Diagonal vibrational polarizability: 2.5456302 2.5456478 5.0226046 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 -- 265.9204 632.2346 640.0639 Red. masses -- 1.0078 4.9962 1.0452 Frc consts -- 0.0420 1.1766 0.2523 IR Inten -- 0.0000 14.0035 3.5390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.0644 1069.4549 1069.4564 Red. masses -- 1.0451 1.3345 1.3345 Frc consts -- 0.2523 0.8993 0.8993 IR Inten -- 3.5366 40.5318 40.5340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 7 5 0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7210 1203.5986 1203.5988 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 109.0180 3.4986 3.4992 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 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 -- 1329.9862 1676.6103 1676.6108 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2290 1.7481 1.7481 IR Inten -- 113.6524 27.5392 27.5394 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 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 -- 2470.3936 2530.4338 2530.4341 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2163 4.2163 IR Inten -- 67.2499 231.3391 231.3144 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 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 -- 3462.6363 3579.5459 3579.5462 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2445 8.2445 IR Inten -- 2.5117 27.9322 27.9323 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 -- 24.56546 103.13646 103.13646 X 0.00000 0.04591 0.99895 Y 0.00000 0.99895 -0.04591 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83980 Rotational constants (GHZ): 73.46661 17.49858 17.49858 Zero-point vibrational energy 183969.6 (Joules/Mol) 43.96978 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.60 909.64 920.91 920.91 1538.71 (Kelvin) 1538.71 1721.81 1731.71 1731.71 1913.55 2412.27 2412.27 3554.34 3640.73 3640.73 4981.96 5150.16 5150.16 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 57.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.041 3.092 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.126022D-21 -21.899554 -50.425587 Total V=0 0.214033D+11 10.330481 23.786812 Vib (Bot) 0.960290D-32 -32.017598 -73.723243 Vib (Bot) 1 0.728267D+00 -0.137710 -0.317088 Vib (V=0) 0.163094D+01 0.212438 0.489157 Vib (V=0) 1 0.138339D+01 0.140944 0.324535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192886D+04 3.285300 7.564682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000097662 0.000051777 2 1 -0.000084578 0.000048831 0.000051777 3 1 0.000084578 0.000048831 0.000051777 4 1 0.000000000 0.000114736 -0.000039897 5 1 -0.000099364 -0.000057368 -0.000039897 6 1 0.000099364 -0.000057368 -0.000039897 7 5 0.000000000 0.000000000 0.000020983 8 7 0.000000000 0.000000000 -0.000056622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114736 RMS 0.000059362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121087 RMS 0.000057223 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 0.03565 0.03565 0.04218 0.04218 Eigenvalues --- 0.08078 0.09038 0.09038 0.10270 0.15511 Eigenvalues --- 0.15511 0.19047 0.22153 0.22153 0.23089 Eigenvalues --- 0.44917 0.44917 0.44983 Angle between quadratic step and forces= 23.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031823 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.53D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92486 -0.00011 0.00000 -0.00025 -0.00025 1.92461 R2 1.92486 -0.00011 0.00000 -0.00025 -0.00025 1.92461 R3 1.92486 -0.00011 0.00000 -0.00025 -0.00025 1.92461 R4 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R5 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R6 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R7 3.15232 -0.00010 0.00000 -0.00068 -0.00068 3.15165 A1 1.98754 0.00001 0.00000 -0.00001 -0.00001 1.98753 A2 1.98754 0.00001 0.00000 -0.00001 -0.00001 1.98753 A3 1.82549 -0.00001 0.00000 0.00001 0.00001 1.82550 A4 1.98754 0.00001 0.00000 -0.00001 -0.00001 1.98753 A5 1.82549 -0.00001 0.00000 0.00001 0.00001 1.82550 A6 1.82549 -0.00001 0.00000 0.00001 0.00001 1.82550 A7 1.88272 0.00001 0.00000 0.00013 0.00013 1.88284 A8 1.88272 0.00001 0.00000 0.00013 0.00013 1.88284 A9 1.93779 -0.00001 0.00000 -0.00012 -0.00012 1.93767 A10 1.88272 0.00001 0.00000 0.00013 0.00013 1.88284 A11 1.93779 -0.00001 0.00000 -0.00012 -0.00012 1.93767 A12 1.93779 -0.00001 0.00000 -0.00012 -0.00012 1.93767 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 0.000569 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.716563D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8774 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8774 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.593 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8774 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.593 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.593 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8717 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8717 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0269 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8717 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0269 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0269 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! 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009936,0.00005737,0.00003990,0.,0.,-0.00002098,0.,0.,0.00005662|||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 13 15:29:58 2019.