Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/Borazine/Gau-3420.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/Borazine/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3444. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %chk=Borazine_OPT.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Borazine- Optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.42482 1.05888 0.00002 H -1.94699 -1.43595 0.00003 H 0.29538 -2.62925 0.00011 H 2.21707 -0.96822 0.00002 H 2.12939 1.57057 -0.00005 H -0.27009 2.404 0.00002 B 1.16778 0.86121 -0.00002 B -1.32976 0.58066 0. B 0.16198 -1.44179 0.00003 N -0.15738 1.40058 0.00003 N 1.29177 -0.56405 -0.00001 N -1.13438 -0.83659 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 estimate D2E/DX2 ! ! R2 R(2,12) 1.0097 estimate D2E/DX2 ! ! R3 R(3,9) 1.1949 estimate D2E/DX2 ! ! R4 R(4,11) 1.0097 estimate D2E/DX2 ! ! R5 R(5,7) 1.1949 estimate D2E/DX2 ! ! R6 R(6,10) 1.0097 estimate D2E/DX2 ! ! R7 R(7,10) 1.4307 estimate D2E/DX2 ! ! R8 R(7,11) 1.4306 estimate D2E/DX2 ! ! R9 R(8,10) 1.4306 estimate D2E/DX2 ! ! R10 R(8,12) 1.4307 estimate D2E/DX2 ! ! R11 R(9,11) 1.4307 estimate D2E/DX2 ! ! R12 R(9,12) 1.4307 estimate D2E/DX2 ! ! A1 A(5,7,10) 121.4374 estimate D2E/DX2 ! ! A2 A(5,7,11) 121.4436 estimate D2E/DX2 ! ! A3 A(10,7,11) 117.1191 estimate D2E/DX2 ! ! A4 A(1,8,10) 121.4414 estimate D2E/DX2 ! ! A5 A(1,8,12) 121.4399 estimate D2E/DX2 ! ! A6 A(10,8,12) 117.1187 estimate D2E/DX2 ! ! A7 A(3,9,11) 121.4337 estimate D2E/DX2 ! ! A8 A(3,9,12) 121.4348 estimate D2E/DX2 ! ! A9 A(11,9,12) 117.1315 estimate D2E/DX2 ! ! A10 A(6,10,7) 118.5564 estimate D2E/DX2 ! ! A11 A(6,10,8) 118.5584 estimate D2E/DX2 ! ! A12 A(7,10,8) 122.8852 estimate D2E/DX2 ! ! A13 A(4,11,7) 118.567 estimate D2E/DX2 ! ! A14 A(4,11,9) 118.5613 estimate D2E/DX2 ! ! A15 A(7,11,9) 122.8717 estimate D2E/DX2 ! ! A16 A(2,12,8) 118.5623 estimate D2E/DX2 ! ! A17 A(2,12,9) 118.5639 estimate D2E/DX2 ! ! A18 A(8,12,9) 122.8738 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0003 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.9967 estimate D2E/DX2 ! ! D3 D(11,7,10,6) -179.9996 estimate D2E/DX2 ! ! D4 D(11,7,10,8) -0.0032 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0044 estimate D2E/DX2 ! ! D6 D(5,7,11,9) -179.9997 estimate D2E/DX2 ! ! D7 D(10,7,11,4) -179.9957 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0002 estimate D2E/DX2 ! ! D9 D(1,8,10,6) -0.0025 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9989 estimate D2E/DX2 ! ! D11 D(12,8,10,6) 179.9972 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0009 estimate D2E/DX2 ! ! D13 D(1,8,12,2) -0.0061 estimate D2E/DX2 ! ! D14 D(1,8,12,9) -179.9955 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 179.9942 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0048 estimate D2E/DX2 ! ! D17 D(3,9,11,4) 0.0005 estimate D2E/DX2 ! ! D18 D(3,9,11,7) -179.9954 estimate D2E/DX2 ! ! D19 D(12,9,11,4) -179.9991 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.005 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.0034 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 179.9928 estimate D2E/DX2 ! ! D23 D(11,9,12,2) -179.997 estimate D2E/DX2 ! ! D24 D(11,9,12,8) -0.0076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058876 0.000021 2 1 0 -1.946994 -1.435945 0.000025 3 1 0 0.295379 -2.629247 0.000109 4 1 0 2.217075 -0.968215 0.000023 5 1 0 2.129386 1.570570 -0.000053 6 1 0 -0.270093 2.403996 0.000021 7 5 0 1.167781 0.861214 -0.000015 8 5 0 -1.329755 0.580660 0.000004 9 5 0 0.161977 -1.441785 0.000026 10 7 0 -0.157379 1.400578 0.000028 11 7 0 1.291770 -0.564052 -0.000013 12 7 0 -1.134384 -0.836594 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540115 4.190125 5.064908 4.190204 2.540098 7 B 3.598031 3.870241 3.597833 2.108988 1.194935 8 B 1.194927 2.108952 3.597855 3.870273 3.597996 9 B 3.597889 2.108979 1.194932 2.108956 3.597913 10 N 2.293041 3.353891 4.055179 3.353985 2.293075 11 N 4.055480 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354043 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108947 0.000000 8 B 2.108895 2.513244 0.000000 9 B 3.869976 2.513055 2.513075 0.000000 10 N 1.009729 1.430721 1.430640 2.860247 0.000000 11 N 3.353912 1.430649 2.860552 1.430681 2.441271 12 N 3.353867 2.860510 1.430657 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441414 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.424140 -1.060424 0.000021 2 1 0 1.947911 1.434701 0.000025 3 1 0 -0.293700 2.629435 0.000109 4 1 0 -2.216456 0.969631 0.000023 5 1 0 -2.130389 -1.569210 -0.000053 6 1 0 0.268557 -2.404168 0.000021 7 5 0 -1.168331 -0.860468 -0.000015 8 5 0 1.329384 -0.581509 0.000004 9 5 0 -0.161056 1.441888 0.000026 10 7 0 0.156484 -1.400678 0.000028 11 7 0 -1.291409 0.564877 -0.000013 12 7 0 1.134918 0.835869 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688814 5.2680013 2.6342207 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435844725 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587512 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31031 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000108 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383112 -0.030033 8 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037329 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037320 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383128 0.002906 -0.037317 -0.000062 -0.037320 2 H 0.000833 -0.030043 -0.030038 0.002242 0.002241 0.356191 3 H 0.002907 0.002908 0.383126 -0.000062 -0.037335 -0.037330 4 H -0.030033 0.000833 -0.030044 0.002241 0.356187 0.002240 5 H 0.383112 0.002908 0.002907 -0.037329 -0.037334 -0.000062 6 H -0.030033 -0.030043 0.000834 0.356183 0.002242 0.002242 7 B 3.477536 -0.009059 -0.009063 0.460171 0.460142 -0.017042 8 B -0.009059 3.477690 -0.009048 0.460213 -0.017055 0.460180 9 B -0.009063 -0.009048 3.477633 -0.017054 0.460174 0.460202 10 N 0.460171 0.460213 -0.017054 6.335124 -0.026603 -0.026638 11 N 0.460142 -0.017055 0.460174 -0.026603 6.335190 -0.026597 12 N -0.017042 0.460180 0.460202 -0.026638 -0.026597 6.335033 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307388 9 B 0.307464 10 N -0.471171 11 N -0.471190 12 N -0.471101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220910 8 B 0.220665 9 B 0.220726 10 N -0.220785 11 N -0.220806 12 N -0.220711 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7142 YYY= -13.5967 ZZZ= 0.0000 XYY= 4.7133 XXY= 13.5982 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8601 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435844725D+02 E-N=-9.594895990737D+02 KE= 2.403797598404D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000083533 0.000039323 0.000000134 2 1 0.000024276 0.000010170 -0.000002071 3 1 0.000005409 -0.000092915 -0.000000585 4 1 -0.000016598 0.000018858 -0.000000871 5 1 0.000069897 0.000052114 0.000000704 6 1 0.000007006 -0.000016206 0.000000583 7 5 -0.000192515 -0.000171971 -0.000000429 8 5 0.000151227 -0.000079038 -0.000001378 9 5 -0.000007343 0.000169649 -0.000002408 10 7 0.000057101 0.000034226 -0.000002524 11 7 0.000004782 0.000013830 0.000002370 12 7 -0.000019710 0.000021961 0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192515 RMS 0.000065954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093447 RMS 0.000033327 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01815 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01815 0.01815 0.01816 0.01816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25039 0.25039 Eigenvalues --- 0.25039 0.37673 0.37677 0.40889 0.40893 Eigenvalues --- 0.40896 0.40896 0.46018 0.46018 0.46019 RFO step: Lambda=-2.04140054D-07 EMin= 1.81503081D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009247 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 0.00009 0.00000 0.00037 0.00037 2.25845 R2 1.90812 -0.00003 0.00000 -0.00006 -0.00006 1.90806 R3 2.25809 0.00009 0.00000 0.00037 0.00037 2.25847 R4 1.90810 -0.00002 0.00000 -0.00005 -0.00005 1.90805 R5 2.25810 0.00009 0.00000 0.00035 0.00035 2.25845 R6 1.90811 -0.00002 0.00000 -0.00004 -0.00004 1.90807 R7 2.70367 -0.00009 0.00000 -0.00021 -0.00021 2.70346 R8 2.70353 -0.00009 0.00000 -0.00023 -0.00023 2.70330 R9 2.70352 -0.00003 0.00000 -0.00008 -0.00008 2.70343 R10 2.70355 -0.00005 0.00000 -0.00012 -0.00012 2.70343 R11 2.70359 -0.00006 0.00000 -0.00016 -0.00016 2.70344 R12 2.70357 -0.00004 0.00000 -0.00009 -0.00009 2.70348 A1 2.11948 -0.00003 0.00000 -0.00016 -0.00016 2.11933 A2 2.11959 -0.00002 0.00000 -0.00008 -0.00008 2.11951 A3 2.04411 0.00006 0.00000 0.00023 0.00023 2.04435 A4 2.11955 0.00000 0.00000 -0.00001 -0.00001 2.11954 A5 2.11953 -0.00001 0.00000 -0.00004 -0.00004 2.11948 A6 2.04411 0.00001 0.00000 0.00005 0.00005 2.04416 A7 2.11942 0.00000 0.00000 -0.00002 -0.00002 2.11940 A8 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A9 2.04433 0.00001 0.00000 0.00003 0.00003 2.04437 A10 2.06920 0.00002 0.00000 0.00008 0.00008 2.06928 A11 2.06923 0.00002 0.00000 0.00009 0.00009 2.06932 A12 2.14475 -0.00004 0.00000 -0.00017 -0.00017 2.14458 A13 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A14 2.06928 0.00003 0.00000 0.00015 0.00015 2.06944 A15 2.14452 -0.00002 0.00000 -0.00012 -0.00012 2.14439 A16 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A17 2.06933 -0.00001 0.00000 -0.00005 -0.00005 2.06928 A18 2.14455 -0.00001 0.00000 -0.00003 -0.00003 2.14452 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D5 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D11 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00004 D14 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D15 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D16 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D21 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D22 3.14147 0.00000 0.00000 0.00007 0.00007 3.14153 D23 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D24 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.020701D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4306 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4374 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4436 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1191 -DE/DX = 0.0001 ! ! A4 A(1,8,10) 121.4414 -DE/DX = 0.0 ! ! A5 A(1,8,12) 121.4399 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1187 -DE/DX = 0.0 ! ! A7 A(3,9,11) 121.4337 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4348 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5564 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5584 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8852 -DE/DX = 0.0 ! ! A13 A(4,11,7) 118.567 -DE/DX = 0.0 ! ! A14 A(4,11,9) 118.5613 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8717 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5623 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5639 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8738 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9967 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) -179.9996 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) -0.0032 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0044 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) -179.9997 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) -179.9957 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) -0.0025 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) -179.9989 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) 179.9972 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0009 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) -0.0061 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) -179.9955 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 179.9942 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0048 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) -179.9954 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) -179.9991 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.005 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0034 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 179.9928 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -179.997 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) -0.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058876 0.000021 2 1 0 -1.946994 -1.435945 0.000025 3 1 0 0.295379 -2.629247 0.000109 4 1 0 2.217075 -0.968215 0.000023 5 1 0 2.129386 1.570570 -0.000053 6 1 0 -0.270093 2.403996 0.000021 7 5 0 1.167781 0.861214 -0.000015 8 5 0 -1.329755 0.580660 0.000004 9 5 0 0.161977 -1.441785 0.000026 10 7 0 -0.157379 1.400578 0.000028 11 7 0 1.291770 -0.564052 -0.000013 12 7 0 -1.134384 -0.836594 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540115 4.190125 5.064908 4.190204 2.540098 7 B 3.598031 3.870241 3.597833 2.108988 1.194935 8 B 1.194927 2.108952 3.597855 3.870273 3.597996 9 B 3.597889 2.108979 1.194932 2.108956 3.597913 10 N 2.293041 3.353891 4.055179 3.353985 2.293075 11 N 4.055480 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354043 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108947 0.000000 8 B 2.108895 2.513244 0.000000 9 B 3.869976 2.513055 2.513075 0.000000 10 N 1.009729 1.430721 1.430640 2.860247 0.000000 11 N 3.353912 1.430649 2.860552 1.430681 2.441271 12 N 3.353867 2.860510 1.430657 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441414 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.424140 -1.060424 0.000021 2 1 0 1.947911 1.434701 0.000025 3 1 0 -0.293700 2.629435 0.000109 4 1 0 -2.216456 0.969631 0.000023 5 1 0 -2.130389 -1.569210 -0.000053 6 1 0 0.268557 -2.404168 0.000021 7 5 0 -1.168331 -0.860468 -0.000015 8 5 0 1.329384 -0.581509 0.000004 9 5 0 -0.161056 1.441888 0.000026 10 7 0 0.156484 -1.400678 0.000028 11 7 0 -1.291409 0.564877 -0.000013 12 7 0 1.134918 0.835869 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688814 5.2680013 2.6342207 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\YF1411\30-Jan-201 4\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Borazine- Optimisation\ \0,1\H,-2.424817,1.058876,0.000021\H,-1.946994,-1.435945,0.000025\H,0. 295379,-2.629247,0.000109\H,2.217075,-0.968215,0.000023\H,2.129386,1.5 7057,-0.000053\H,-0.270093,2.403996,0.000021\B,1.167781,0.861214,-0.00 0015\B,-1.329755,0.58066,0.000004\B,0.161977,-1.441785,0.000026\N,-0.1 57379,1.400578,0.000028\N,1.29177,-0.564052,-0.000013\N,-1.134384,-0.8 36594,-0.000047\\Version=EM64M-G09RevD.01\State=1-A\HF=-242.6845875\RM SD=6.531e-09\RMSF=6.595e-05\Dipole=0.0000655,0.0000508,0.0000547\Quadr upole=0.8873356,0.8860307,-1.7733663,0.0002459,-0.0000423,-0.0001115\P G=C01 [X(B3H6N3)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 47.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:26:39 2014.