Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4740. 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 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\borazine\opt\optimi sation.chk Default route: MaxDisk=10GB ---------------------------------------- # 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_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.69877 -0.7394 0.00132 H 0.69934 3.58152 -0.00126 H -3.04289 1.42127 -0.00086 B -1.24568 2.6293 -0.00168 H -1.8355 3.65131 -0.00293 B 0.8468 1.42087 0. H 2.0268 1.42022 0.00101 B -1.2459 0.21311 0. H -1.83613 -0.80867 0.00058 N -1.94328 1.42109 -0.00068 N 0.14914 2.62937 -0.0012 N 0.14926 0.21311 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0997 estimate D2E/DX2 ! ! R2 R(2,11) 1.0997 estimate D2E/DX2 ! ! R3 R(3,10) 1.0996 estimate D2E/DX2 ! ! R4 R(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,10) 1.3951 estimate D2E/DX2 ! ! R6 R(4,11) 1.3948 estimate D2E/DX2 ! ! R7 R(6,7) 1.18 estimate D2E/DX2 ! ! R8 R(6,11) 1.3954 estimate D2E/DX2 ! ! R9 R(6,12) 1.3947 estimate D2E/DX2 ! ! R10 R(8,9) 1.18 estimate D2E/DX2 ! ! R11 R(8,10) 1.3948 estimate D2E/DX2 ! ! R12 R(8,12) 1.3952 estimate D2E/DX2 ! ! A1 A(5,4,10) 120.0088 estimate D2E/DX2 ! ! A2 A(5,4,11) 119.9865 estimate D2E/DX2 ! ! A3 A(10,4,11) 120.0047 estimate D2E/DX2 ! ! A4 A(7,6,11) 120.0283 estimate D2E/DX2 ! ! A5 A(7,6,12) 119.9775 estimate D2E/DX2 ! ! A6 A(11,6,12) 119.9942 estimate D2E/DX2 ! ! A7 A(9,8,10) 119.989 estimate D2E/DX2 ! ! A8 A(9,8,12) 120.0125 estimate D2E/DX2 ! ! A9 A(10,8,12) 119.9985 estimate D2E/DX2 ! ! A10 A(3,10,4) 119.992 estimate D2E/DX2 ! ! A11 A(3,10,8) 120.008 estimate D2E/DX2 ! ! A12 A(4,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,4) 120.0249 estimate D2E/DX2 ! ! A14 A(2,11,6) 119.9811 estimate D2E/DX2 ! ! A15 A(4,11,6) 119.994 estimate D2E/DX2 ! ! A16 A(1,12,6) 120.0106 estimate D2E/DX2 ! ! A17 A(1,12,8) 119.9808 estimate D2E/DX2 ! ! A18 A(6,12,8) 120.0086 estimate D2E/DX2 ! ! D1 D(5,4,10,3) -0.0119 estimate D2E/DX2 ! ! D2 D(5,4,10,8) 179.9624 estimate D2E/DX2 ! ! D3 D(11,4,10,3) 179.9881 estimate D2E/DX2 ! ! D4 D(11,4,10,8) -0.0376 estimate D2E/DX2 ! ! D5 D(5,4,11,2) 0.0437 estimate D2E/DX2 ! ! D6 D(5,4,11,6) -179.9869 estimate D2E/DX2 ! ! D7 D(10,4,11,2) -179.9563 estimate D2E/DX2 ! ! D8 D(10,4,11,6) 0.0131 estimate D2E/DX2 ! ! D9 D(7,6,11,2) 0.0036 estimate D2E/DX2 ! ! D10 D(7,6,11,4) -179.9659 estimate D2E/DX2 ! ! D11 D(12,6,11,2) -179.9964 estimate D2E/DX2 ! ! D12 D(12,6,11,4) 0.0341 estimate D2E/DX2 ! ! D13 D(7,6,12,1) 0.0223 estimate D2E/DX2 ! ! D14 D(7,6,12,8) 179.9432 estimate D2E/DX2 ! ! D15 D(11,6,12,1) -179.9777 estimate D2E/DX2 ! ! D16 D(11,6,12,8) -0.0568 estimate D2E/DX2 ! ! D17 D(9,8,10,3) -0.0108 estimate D2E/DX2 ! ! D18 D(9,8,10,4) -179.9851 estimate D2E/DX2 ! ! D19 D(12,8,10,3) 179.9892 estimate D2E/DX2 ! ! D20 D(12,8,10,4) 0.0149 estimate D2E/DX2 ! ! D21 D(9,8,12,1) -0.0468 estimate D2E/DX2 ! ! D22 D(9,8,12,6) -179.9677 estimate D2E/DX2 ! ! D23 D(10,8,12,1) 179.9532 estimate D2E/DX2 ! ! D24 D(10,8,12,6) 0.0323 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 0.698766 -0.739398 0.001315 2 1 0 0.699342 3.581518 -0.001258 3 1 0 -3.042888 1.421274 -0.000862 4 5 0 -1.245683 2.629297 -0.001678 5 1 0 -1.835499 3.651312 -0.002926 6 5 0 0.846796 1.420866 0.000000 7 1 0 2.026796 1.420225 0.001014 8 5 0 -1.245902 0.213115 0.000000 9 1 0 -1.836125 -0.808666 0.000577 10 7 0 -1.943284 1.421091 -0.000682 11 7 0 0.149142 2.629375 -0.001199 12 7 0 0.149258 0.213115 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.320917 0.000000 3 H 4.320704 4.320988 0.000000 4 B 3.889601 2.165606 2.165471 0.000000 5 H 5.069601 2.535803 2.535915 1.180000 0.000000 6 B 2.165330 2.165678 3.889684 2.416356 3.488496 7 H 2.535278 2.536400 5.069684 3.488693 4.460391 8 B 2.165414 3.889745 2.165365 2.416183 3.488386 9 H 2.535838 5.069745 2.535529 3.488297 4.459979 10 N 3.412938 3.413344 1.099604 1.395138 2.232825 11 N 3.413316 1.099680 3.412999 1.394825 2.232299 12 N 1.099655 3.413024 3.413128 2.789946 3.969946 6 7 8 9 10 6 B 0.000000 7 H 1.180000 0.000000 8 B 2.416205 3.488218 0.000000 9 H 3.488392 4.459833 1.180000 0.000000 10 N 2.790080 3.970080 1.394829 2.232330 0.000000 11 N 1.395427 2.233300 2.790065 3.970065 2.416236 12 N 1.394712 2.232098 1.395160 2.232887 2.416183 11 12 11 N 0.000000 12 N 2.416260 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 2.280027 -1.012182 0.000207 2 1 0 -0.263467 2.480805 0.000311 3 1 0 -2.016503 -1.468601 0.000369 4 5 0 -1.275030 0.565971 -0.000179 5 1 0 -2.353502 1.044822 -0.000636 6 5 0 1.127815 0.821139 0.000191 7 1 0 2.082001 1.515350 0.000890 8 5 0 0.147332 -1.387186 0.000002 9 1 0 0.271825 -2.560601 0.000104 10 7 0 -1.127572 -0.821352 0.000255 11 7 0 -0.147622 1.387244 -0.000073 12 7 0 1.275056 -0.565779 -0.000371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4669037 5.4666494 2.7333884 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 200.5048731224 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= 5.08D-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) = -242.658623288 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0089 ********************************************************************** 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 -- -14.31931 -14.31930 -14.31929 -6.73367 -6.73365 Alpha occ. eigenvalues -- -6.73364 -0.89471 -0.83156 -0.83152 -0.54300 Alpha occ. eigenvalues -- -0.52396 -0.52392 -0.44053 -0.43383 -0.43382 Alpha occ. eigenvalues -- -0.37717 -0.37181 -0.31023 -0.31019 -0.28078 Alpha occ. eigenvalues -- -0.28075 Alpha virt. eigenvalues -- 0.03387 0.03391 0.05277 0.09556 0.09559 Alpha virt. eigenvalues -- 0.13687 0.17638 0.20798 0.20802 0.24790 Alpha virt. eigenvalues -- 0.28188 0.28190 0.29148 0.35806 0.35811 Alpha virt. eigenvalues -- 0.42637 0.45355 0.45357 0.47850 0.47852 Alpha virt. eigenvalues -- 0.49898 0.57836 0.57843 0.68244 0.71536 Alpha virt. eigenvalues -- 0.77127 0.77133 0.78837 0.78838 0.79443 Alpha virt. eigenvalues -- 0.79447 0.82502 0.89127 0.89269 0.89901 Alpha virt. eigenvalues -- 0.89902 1.01968 1.07140 1.07143 1.10137 Alpha virt. eigenvalues -- 1.10190 1.18730 1.23367 1.23370 1.28577 Alpha virt. eigenvalues -- 1.28580 1.29581 1.31031 1.31036 1.44251 Alpha virt. eigenvalues -- 1.44253 1.49132 1.69398 1.77024 1.77030 Alpha virt. eigenvalues -- 1.85237 1.85242 1.88073 1.88077 1.92360 Alpha virt. eigenvalues -- 1.92364 1.94625 1.98104 2.17837 2.17856 Alpha virt. eigenvalues -- 2.26654 2.26656 2.29052 2.30852 2.34183 Alpha virt. eigenvalues -- 2.34346 2.34346 2.39099 2.39104 2.45800 Alpha virt. eigenvalues -- 2.52230 2.52239 2.52471 2.52476 2.53890 Alpha virt. eigenvalues -- 2.68427 2.75494 2.75501 2.86014 2.86023 Alpha virt. eigenvalues -- 2.90722 3.10230 3.10707 3.10714 3.11006 Alpha virt. eigenvalues -- 3.38430 3.38435 3.60139 3.63730 3.63739 Alpha virt. eigenvalues -- 4.07486 4.18824 4.18827 4.26419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465115 -0.000091 -0.000091 0.000887 0.000010 -0.029466 2 H -0.000091 0.465090 -0.000091 -0.029460 -0.004790 -0.029465 3 H -0.000091 -0.000091 0.465079 -0.029468 -0.004784 0.000887 4 B 0.000887 -0.029460 -0.029468 3.488715 0.382922 -0.010148 5 H 0.000010 -0.004790 -0.004784 0.382922 0.798995 0.003858 6 B -0.029466 -0.029465 0.000887 -0.010148 0.003858 3.488660 7 H -0.004794 -0.004776 0.000010 0.003851 -0.000143 0.382907 8 B -0.029482 0.000887 -0.029472 -0.010166 0.003856 -0.010177 9 H -0.004785 0.000010 -0.004791 0.003859 -0.000144 0.003855 10 N 0.002056 0.002056 0.342738 0.472416 -0.041844 -0.021984 11 N 0.002057 0.342709 0.002056 0.472702 -0.041863 0.472318 12 N 0.342728 0.002055 0.002058 -0.021996 -0.000042 0.472712 7 8 9 10 11 12 1 H -0.004794 -0.029482 -0.004785 0.002056 0.002057 0.342728 2 H -0.004776 0.000887 0.000010 0.002056 0.342709 0.002055 3 H 0.000010 -0.029472 -0.004791 0.342738 0.002056 0.002058 4 B 0.003851 -0.010166 0.003859 0.472416 0.472702 -0.021996 5 H -0.000143 0.003856 -0.000144 -0.041844 -0.041863 -0.000042 6 B 0.382907 -0.010177 0.003855 -0.021984 0.472318 0.472712 7 H 0.798968 0.003861 -0.000144 -0.000042 -0.041822 -0.041883 8 B 0.003861 3.488823 0.382919 0.472695 -0.021991 0.472421 9 H -0.000144 0.382919 0.798962 -0.041859 -0.000041 -0.041840 10 N -0.000042 0.472695 -0.041859 6.291185 -0.020847 -0.020855 11 N -0.041822 -0.021991 -0.000041 -0.020847 6.291521 -0.020840 12 N -0.041883 0.472421 -0.041840 -0.020855 -0.020840 6.291132 Mulliken charges: 1 1 H 0.255856 2 H 0.255865 3 H 0.255870 4 B 0.275886 5 H -0.096030 6 B 0.276044 7 H -0.095994 8 B 0.275827 9 H -0.096001 10 N -0.435715 11 N -0.435959 12 N -0.435649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.179856 6 B 0.180050 8 B 0.179826 10 N -0.179845 11 N -0.180094 12 N -0.179793 Electronic spatial extent (au): = 464.2615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0006 Z= 0.0013 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0239 YY= -33.0228 ZZ= -36.6747 XY= 0.0012 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2165 YY= 1.2177 ZZ= -2.4342 XY= 0.0012 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3173 YYY= 16.1810 ZZZ= 0.0004 XYY= -5.3135 XXY= -16.1814 XXZ= 0.0048 XZZ= 0.0004 YZZ= -0.0008 YYZ= 0.0038 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.7683 YYYY= -289.7286 ZZZZ= -36.1524 XXXY= 0.0029 XXXZ= -0.0088 YYYX= 0.0047 YYYZ= 0.0068 ZZZX= -0.0027 ZZZY= -0.0003 XXYY= -96.5816 XXZZ= -60.3793 YYZZ= -60.3779 XXYZ= -0.0078 YYXZ= -0.0063 ZZXY= 0.0005 N-N= 2.005048731224D+02 E-N=-9.651637818089D+02 KE= 2.405121741267D+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 -0.031079150 0.053925563 -0.000087196 2 1 -0.031168259 -0.053887356 -0.000006180 3 1 0.062205227 -0.000020203 0.000006044 4 5 -0.020531014 0.035343103 -0.000034274 5 1 -0.004797241 0.008251999 -0.000000597 6 5 0.040714232 0.000291390 0.000017436 7 1 0.009535183 0.000064083 0.000002399 8 5 -0.020306211 -0.035418837 0.000016005 9 1 -0.004746946 -0.008273847 0.000006718 10 7 -0.072100347 0.000250639 -0.000022125 11 7 0.036423257 0.062152401 0.000000393 12 7 0.035851267 -0.062678935 0.000101379 ------------------------------------------------------------------- Cartesian Forces: Max 0.072100347 RMS 0.030041179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062251964 RMS 0.018399349 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26185 0.33718 0.33720 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-4.54871016D-02 EMin= 2.28422284D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.04176403 RMS(Int)= 0.00029621 Iteration 2 RMS(Cart)= 0.00030100 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 -0.06224 0.00000 -0.14290 -0.14290 1.93515 R2 2.07809 -0.06225 0.00000 -0.14293 -0.14293 1.93516 R3 2.07795 -0.06221 0.00000 -0.14279 -0.14279 1.93516 R4 2.22988 0.00955 0.00000 0.02729 0.02729 2.25716 R5 2.63643 0.03003 0.00000 0.05175 0.05175 2.68818 R6 2.63584 0.03024 0.00000 0.05204 0.05204 2.68788 R7 2.22988 0.00954 0.00000 0.02726 0.02726 2.25714 R8 2.63697 0.02983 0.00000 0.05144 0.05144 2.68842 R9 2.63562 0.03028 0.00000 0.05211 0.05211 2.68773 R10 2.22988 0.00954 0.00000 0.02727 0.02727 2.25715 R11 2.63584 0.03026 0.00000 0.05211 0.05211 2.68796 R12 2.63647 0.03004 0.00000 0.05178 0.05178 2.68825 A1 2.09455 0.00511 0.00000 0.01687 0.01687 2.11142 A2 2.09416 0.00519 0.00000 0.01721 0.01721 2.11137 A3 2.09448 -0.01030 0.00000 -0.03408 -0.03408 2.06040 A4 2.09489 0.00503 0.00000 0.01658 0.01658 2.11147 A5 2.09400 0.00519 0.00000 0.01729 0.01729 2.11129 A6 2.09429 -0.01022 0.00000 -0.03386 -0.03387 2.06043 A7 2.09420 0.00517 0.00000 0.01714 0.01714 2.11134 A8 2.09461 0.00510 0.00000 0.01682 0.01682 2.11143 A9 2.09437 -0.01027 0.00000 -0.03396 -0.03396 2.06041 A10 2.09426 -0.00512 0.00000 -0.01693 -0.01693 2.07732 A11 2.09453 -0.00515 0.00000 -0.01707 -0.01707 2.07747 A12 2.09440 0.01026 0.00000 0.03400 0.03400 2.12840 A13 2.09483 -0.00518 0.00000 -0.01717 -0.01717 2.07766 A14 2.09407 -0.00512 0.00000 -0.01690 -0.01690 2.07717 A15 2.09429 0.01031 0.00000 0.03407 0.03407 2.12836 A16 2.09458 -0.00514 0.00000 -0.01706 -0.01706 2.07752 A17 2.09406 -0.00508 0.00000 -0.01678 -0.01678 2.07728 A18 2.09455 0.01022 0.00000 0.03384 0.03383 2.12838 D1 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D2 3.14094 0.00000 0.00000 0.00008 0.00008 3.14102 D3 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D4 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00053 D5 0.00076 -0.00001 0.00000 -0.00010 -0.00010 0.00066 D6 -3.14136 0.00000 0.00000 -0.00003 -0.00002 -3.14139 D7 -3.14083 -0.00001 0.00000 -0.00015 -0.00014 -3.14097 D8 0.00023 -0.00001 0.00000 -0.00007 -0.00007 0.00016 D9 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D10 -3.14100 -0.00001 0.00000 -0.00008 -0.00008 -3.14107 D11 -3.14153 0.00000 0.00000 -0.00001 0.00000 -3.14154 D12 0.00060 -0.00001 0.00000 -0.00008 -0.00008 0.00051 D13 0.00039 -0.00001 0.00000 -0.00006 -0.00006 0.00033 D14 3.14060 0.00001 0.00000 0.00013 0.00013 3.14073 D15 -3.14120 0.00000 0.00000 -0.00005 -0.00005 -3.14126 D16 -0.00099 0.00001 0.00000 0.00014 0.00014 -0.00086 D17 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D18 -3.14133 0.00000 0.00000 -0.00003 -0.00003 -3.14137 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D20 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00021 D21 -0.00082 0.00001 0.00000 0.00011 0.00011 -0.00070 D22 -3.14103 0.00000 0.00000 -0.00007 -0.00008 -3.14110 D23 3.14078 0.00001 0.00000 0.00013 0.00013 3.14091 D24 0.00056 0.00000 0.00000 -0.00006 -0.00006 0.00051 Item Value Threshold Converged? Maximum Force 0.062252 0.000450 NO RMS Force 0.018399 0.000300 NO Maximum Displacement 0.117681 0.001800 NO RMS Displacement 0.041902 0.001200 NO Predicted change in Energy=-2.445532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.667660 -0.685510 0.001265 2 1 0 0.668242 3.527385 -0.001291 3 1 0 -2.980614 1.421388 -0.000947 4 5 0 -1.266248 2.665017 -0.001675 5 1 0 -1.863354 3.699497 -0.002901 6 5 0 0.887924 1.420846 0.000034 7 1 0 2.082349 1.420613 0.000971 8 5 0 -1.266522 0.177411 0.000042 9 1 0 -1.863885 -0.856910 0.000601 10 7 0 -1.956573 1.421224 -0.000726 11 7 0 0.155910 2.640717 -0.001174 12 7 0 0.155834 0.201443 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.212896 0.000000 3 H 4.212947 4.213000 0.000000 4 B 3.868596 2.118002 2.117938 0.000000 5 H 5.063036 2.537440 2.537332 1.194440 0.000000 6 B 2.117841 2.117964 3.868538 2.487654 3.572365 7 H 2.537144 2.537359 5.062963 3.572345 4.556523 8 B 2.117946 3.868545 2.117921 2.487606 3.572297 9 H 2.537341 5.062975 2.537268 3.572274 4.556409 10 N 3.365254 3.365348 1.024041 1.422522 2.280180 11 N 3.365365 1.024043 3.365196 1.422366 2.280010 12 N 1.024038 3.365182 3.365348 2.844559 4.038999 6 7 8 9 10 6 B 0.000000 7 H 1.194425 0.000000 8 B 2.487523 3.572183 0.000000 9 H 3.572202 4.556301 1.194430 0.000000 10 N 2.844498 4.038922 1.422407 2.280020 0.000000 11 N 1.422650 2.280313 2.844502 4.038932 2.439210 12 N 1.422286 2.279876 1.422559 2.280215 2.439289 11 12 11 N 0.000000 12 N 2.439274 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 2.375148 -0.524419 0.000139 2 1 0 -0.733297 2.319181 0.000232 3 1 0 -1.641726 -1.794713 0.000291 4 5 0 -1.402462 0.309666 -0.000143 5 1 0 -2.568811 0.567185 -0.000548 6 5 0 0.969448 1.059644 0.000169 7 1 0 1.775705 1.940893 0.000766 8 5 0 0.433041 -1.369355 0.000009 9 1 0 0.793157 -2.508205 0.000089 10 7 0 -0.950507 -1.039150 0.000220 11 7 0 -0.424754 1.342725 -0.000063 12 7 0 1.375217 -0.303532 -0.000321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3128492 5.3123872 2.6563092 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 198.3838443932 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= 5.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\borazine\opt\optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994982 0.000000 -0.000002 -0.100056 Ang= 11.48 deg. 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) = -242.683576587 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0094 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 -0.006369367 0.011064824 -0.000027904 2 1 -0.006413129 -0.011037290 -0.000007321 3 1 0.012766449 -0.000003217 0.000000559 4 5 -0.005572507 0.009551797 -0.000011189 5 1 -0.000463881 0.000791875 0.000007963 6 5 0.011061208 0.000089590 -0.000001803 7 1 0.000921569 0.000018455 -0.000004515 8 5 -0.005501992 -0.009595820 0.000000401 9 1 -0.000451063 -0.000800940 0.000002387 10 7 -0.013168982 0.000132960 -0.000017660 11 7 0.006730530 0.011306004 0.000010191 12 7 0.006461165 -0.011518240 0.000048891 ------------------------------------------------------------------- Cartesian Forces: Max 0.013168982 RMS 0.006190167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012767130 RMS 0.003852679 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.50D-02 DEPred=-2.45D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21919 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26331 0.33719 0.33724 0.34576 0.42243 Eigenvalues --- 0.42260 0.46048 0.46442 0.46462 0.46468 RFO step: Lambda=-4.75547497D-05 EMin= 2.28422088D-02 Quartic linear search produced a step of 0.22327. Iteration 1 RMS(Cart)= 0.00957326 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93515 -0.01277 -0.03190 0.00100 -0.03091 1.90424 R2 1.93516 -0.01277 -0.03191 0.00101 -0.03090 1.90426 R3 1.93516 -0.01277 -0.03188 0.00097 -0.03091 1.90424 R4 2.25716 0.00092 0.00609 -0.00536 0.00073 2.25790 R5 2.68818 0.00619 0.01155 0.00026 0.01182 2.70000 R6 2.68788 0.00629 0.01162 0.00044 0.01206 2.69994 R7 2.25714 0.00092 0.00609 -0.00533 0.00076 2.25789 R8 2.68842 0.00617 0.01149 0.00034 0.01183 2.70024 R9 2.68773 0.00634 0.01163 0.00055 0.01218 2.69991 R10 2.25715 0.00092 0.00609 -0.00535 0.00074 2.25789 R11 2.68796 0.00630 0.01164 0.00045 0.01208 2.70004 R12 2.68825 0.00621 0.01156 0.00033 0.01189 2.70014 A1 2.11142 0.00143 0.00377 0.00163 0.00540 2.11682 A2 2.11137 0.00146 0.00384 0.00177 0.00561 2.11698 A3 2.06040 -0.00289 -0.00761 -0.00340 -0.01101 2.04939 A4 2.11147 0.00142 0.00370 0.00165 0.00535 2.11682 A5 2.11129 0.00148 0.00386 0.00185 0.00571 2.11700 A6 2.06043 -0.00290 -0.00756 -0.00350 -0.01106 2.04936 A7 2.11134 0.00147 0.00383 0.00184 0.00566 2.11700 A8 2.11143 0.00143 0.00375 0.00162 0.00538 2.11681 A9 2.06041 -0.00290 -0.00758 -0.00346 -0.01104 2.04937 A10 2.07732 -0.00144 -0.00378 -0.00167 -0.00545 2.07187 A11 2.07747 -0.00146 -0.00381 -0.00177 -0.00558 2.07188 A12 2.12840 0.00290 0.00759 0.00344 0.01104 2.13943 A13 2.07766 -0.00149 -0.00383 -0.00196 -0.00580 2.07186 A14 2.07717 -0.00141 -0.00377 -0.00148 -0.00526 2.07191 A15 2.12836 0.00291 0.00761 0.00345 0.01105 2.13941 A16 2.07752 -0.00147 -0.00381 -0.00185 -0.00565 2.07187 A17 2.07728 -0.00142 -0.00375 -0.00162 -0.00537 2.07191 A18 2.12838 0.00289 0.00755 0.00347 0.01102 2.13940 D1 -0.00018 0.00000 0.00001 0.00007 0.00008 -0.00010 D2 3.14102 0.00001 0.00002 0.00020 0.00022 3.14124 D3 3.14145 0.00000 0.00002 0.00008 0.00009 3.14155 D4 -0.00053 0.00001 0.00003 0.00021 0.00024 -0.00030 D5 0.00066 -0.00001 -0.00002 -0.00024 -0.00026 0.00040 D6 -3.14139 0.00000 -0.00001 -0.00007 -0.00008 -3.14147 D7 -3.14097 -0.00001 -0.00003 -0.00024 -0.00027 -3.14125 D8 0.00016 0.00000 -0.00001 -0.00008 -0.00009 0.00007 D9 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D10 -3.14107 -0.00001 -0.00002 -0.00017 -0.00019 -3.14126 D11 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00051 -0.00001 -0.00002 -0.00016 -0.00018 0.00033 D13 0.00033 0.00000 -0.00001 -0.00013 -0.00014 0.00019 D14 3.14073 0.00001 0.00003 0.00029 0.00032 3.14105 D15 -3.14126 0.00000 -0.00001 -0.00013 -0.00015 -3.14140 D16 -0.00086 0.00001 0.00003 0.00028 0.00031 -0.00054 D17 -0.00017 0.00000 0.00000 0.00004 0.00005 -0.00012 D18 -3.14137 0.00000 -0.00001 -0.00009 -0.00009 -3.14146 D19 3.14141 0.00000 0.00000 0.00004 0.00004 3.14144 D20 0.00021 0.00000 -0.00001 -0.00009 -0.00011 0.00010 D21 -0.00070 0.00001 0.00003 0.00025 0.00028 -0.00043 D22 -3.14110 0.00000 -0.00002 -0.00017 -0.00018 -3.14129 D23 3.14091 0.00001 0.00003 0.00026 0.00029 3.14119 D24 0.00051 0.00000 -0.00001 -0.00016 -0.00017 0.00033 Item Value Threshold Converged? Maximum Force 0.012767 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.027967 0.001800 NO RMS Displacement 0.009584 0.001200 NO Predicted change in Energy=-1.111869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.660258 -0.672744 0.001288 2 1 0 0.660727 3.514624 -0.001364 3 1 0 -2.965814 1.421480 -0.001132 4 5 0 -1.271593 2.674340 -0.001632 5 1 0 -1.868947 3.709126 -0.002744 6 5 0 0.898745 1.420815 0.000053 7 1 0 2.093570 1.420755 0.000801 8 5 0 -1.271966 0.168063 0.000079 9 1 0 -1.869443 -0.866647 0.000604 10 7 0 -1.958131 1.421318 -0.000829 11 7 0 0.156787 2.641993 -0.001121 12 7 0 0.156529 0.199998 0.000299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.187368 0.000000 3 H 4.187383 4.187249 0.000000 4 B 3.864586 2.107116 2.107142 0.000000 5 H 5.059414 2.537142 2.537015 1.194828 0.000000 6 B 2.107099 2.107294 3.864560 2.506331 3.591169 7 H 2.537148 2.537189 5.059384 3.591072 4.575827 8 B 2.107237 3.864553 2.107172 2.506277 3.591033 9 H 2.537121 5.059377 2.537234 3.591102 4.575773 10 N 3.352769 3.352664 1.007683 1.428776 2.289546 11 N 3.352755 1.007691 3.352654 1.428746 2.289623 12 N 1.007681 3.352754 3.352767 2.856905 4.051733 6 7 8 9 10 6 B 0.000000 7 H 1.194825 0.000000 8 B 2.506267 3.591109 0.000000 9 H 3.591009 4.575770 1.194824 0.000000 10 N 2.856877 4.051701 1.428800 2.289683 0.000000 11 N 1.428908 2.289662 2.856862 4.051686 2.441910 12 N 1.428733 2.289623 1.428852 2.289606 2.442010 11 12 11 N 0.000000 12 N 2.441995 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 2.375355 -0.449868 0.000065 2 1 0 -0.798111 2.282012 0.000119 3 1 0 -1.577317 -1.832098 0.000150 4 5 0 -1.421727 0.269292 -0.000078 5 1 0 -2.595701 0.491550 -0.000332 6 5 0 0.944135 1.096571 0.000108 7 1 0 1.723594 2.002137 0.000476 8 5 0 0.477636 -1.365898 0.000013 9 1 0 0.872135 -2.493716 0.000059 10 7 0 -0.919858 -1.068441 0.000133 11 7 0 -0.465442 1.330816 -0.000041 12 7 0 1.385275 -0.262353 -0.000200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2802021 5.2798172 2.6400049 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 197.9660622562 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= 5.81D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\borazine\opt\optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.000000 0.000000 -0.015057 Ang= 1.73 deg. 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) = -242.684548080 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0094 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 0.000825071 -0.001424461 -0.000006377 2 1 0.000820937 0.001423984 -0.000005088 3 1 -0.001650374 0.000005242 -0.000000569 4 5 -0.001299405 0.002223012 -0.000006240 5 1 -0.000148621 0.000269439 0.000005645 6 5 0.002511033 0.000040040 -0.000005031 7 1 0.000305971 -0.000005679 -0.000003289 8 5 -0.001268962 -0.002245224 -0.000004062 9 1 -0.000159797 -0.000260546 0.000001488 10 7 0.001925229 0.000034808 -0.000008274 11 7 -0.000880761 -0.001667688 0.000009479 12 7 -0.000980321 0.001607072 0.000022318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511033 RMS 0.001038357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650375 RMS 0.000673075 Search for a local minimum. Step number 3 out of a maximum of 64 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 DE= -9.71D-04 DEPred=-1.11D-03 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 8.4853D-01 2.0840D-01 Trust test= 8.74D-01 RLast= 6.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20737 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26329 0.33719 0.33724 0.42273 0.42291 Eigenvalues --- 0.42691 0.46395 0.46448 0.46465 0.46524 RFO step: Lambda=-7.39101906D-05 EMin= 2.28421776D-02 Quartic linear search produced a step of 0.01102. Iteration 1 RMS(Cart)= 0.00251626 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90424 0.00165 -0.00034 0.00398 0.00364 1.90788 R2 1.90426 0.00164 -0.00034 0.00397 0.00363 1.90789 R3 1.90424 0.00165 -0.00034 0.00399 0.00365 1.90789 R4 2.25790 0.00031 0.00001 0.00125 0.00126 2.25916 R5 2.70000 0.00132 0.00013 0.00323 0.00336 2.70336 R6 2.69994 0.00134 0.00013 0.00327 0.00340 2.70334 R7 2.25789 0.00031 0.00001 0.00125 0.00126 2.25915 R8 2.70024 0.00129 0.00013 0.00316 0.00329 2.70353 R9 2.69991 0.00135 0.00013 0.00329 0.00343 2.70334 R10 2.25789 0.00031 0.00001 0.00125 0.00125 2.25914 R11 2.70004 0.00135 0.00013 0.00330 0.00343 2.70347 R12 2.70014 0.00130 0.00013 0.00319 0.00332 2.70346 A1 2.11682 0.00039 0.00006 0.00195 0.00201 2.11882 A2 2.11698 0.00040 0.00006 0.00198 0.00204 2.11902 A3 2.04939 -0.00079 -0.00012 -0.00393 -0.00405 2.04534 A4 2.11682 0.00037 0.00006 0.00186 0.00192 2.11873 A5 2.11700 0.00038 0.00006 0.00190 0.00196 2.11897 A6 2.04936 -0.00075 -0.00012 -0.00376 -0.00388 2.04548 A7 2.11700 0.00040 0.00006 0.00198 0.00205 2.11905 A8 2.11681 0.00040 0.00006 0.00198 0.00204 2.11885 A9 2.04937 -0.00080 -0.00012 -0.00396 -0.00408 2.04529 A10 2.07187 -0.00040 -0.00006 -0.00198 -0.00204 2.06983 A11 2.07188 -0.00040 -0.00006 -0.00201 -0.00207 2.06981 A12 2.13943 0.00080 0.00012 0.00399 0.00411 2.14354 A13 2.07186 -0.00039 -0.00006 -0.00197 -0.00203 2.06983 A14 2.07191 -0.00038 -0.00006 -0.00185 -0.00191 2.07000 A15 2.13941 0.00077 0.00012 0.00382 0.00394 2.14335 A16 2.07187 -0.00040 -0.00006 -0.00198 -0.00204 2.06982 A17 2.07191 -0.00038 -0.00006 -0.00186 -0.00191 2.07000 A18 2.13940 0.00077 0.00012 0.00384 0.00396 2.14336 D1 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D2 3.14124 0.00000 0.00000 0.00018 0.00018 3.14142 D3 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D4 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00014 D5 0.00040 0.00000 0.00000 -0.00020 -0.00021 0.00019 D6 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14154 D7 -3.14125 0.00000 0.00000 -0.00018 -0.00019 -3.14143 D8 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D9 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D10 -3.14126 0.00000 0.00000 -0.00015 -0.00015 -3.14141 D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00033 0.00000 0.00000 -0.00015 -0.00016 0.00018 D13 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00008 D14 3.14105 0.00001 0.00000 0.00025 0.00025 3.14130 D15 -3.14140 0.00000 0.00000 -0.00009 -0.00010 -3.14150 D16 -0.00054 0.00001 0.00000 0.00026 0.00026 -0.00028 D17 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D18 -3.14146 0.00000 0.00000 -0.00008 -0.00008 -3.14154 D19 3.14144 0.00000 0.00000 0.00006 0.00006 3.14150 D20 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D21 -0.00043 0.00000 0.00000 0.00022 0.00022 -0.00021 D22 -3.14129 0.00000 0.00000 -0.00014 -0.00014 -3.14143 D23 3.14119 0.00000 0.00000 0.00020 0.00020 3.14140 D24 0.00033 0.00000 0.00000 -0.00015 -0.00016 0.00018 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.007519 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-3.707804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.661289 -0.674453 0.001331 2 1 0 0.661724 3.516356 -0.001412 3 1 0 -2.967716 1.421494 -0.001263 4 5 0 -1.273269 2.677314 -0.001607 5 1 0 -1.870992 3.712658 -0.002618 6 5 0 0.902059 1.420823 0.000057 7 1 0 2.097548 1.420778 0.000664 8 5 0 -1.273669 0.165063 0.000093 9 1 0 -1.871507 -0.870204 0.000604 10 7 0 -1.958103 1.421332 -0.000914 11 7 0 0.156840 2.642051 -0.001082 12 7 0 0.156518 0.199909 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190809 0.000000 3 H 4.190785 4.190617 0.000000 4 B 3.869996 2.109073 2.109083 0.000000 5 H 5.065492 2.540312 2.540125 1.195496 0.000000 6 B 2.109064 2.109270 3.869775 2.512136 3.597545 7 H 2.540243 2.540284 5.065265 3.597402 4.582798 8 B 2.109230 3.870001 2.109127 2.512251 3.597531 9 H 2.540349 5.065488 2.540386 3.597607 4.582863 10 N 3.354629 3.354492 1.009613 1.430555 2.292982 11 N 3.354650 1.009611 3.354491 1.430544 2.293099 12 N 1.009605 3.354707 3.354566 2.860391 4.055887 6 7 8 9 10 6 B 0.000000 7 H 1.195489 0.000000 8 B 2.512116 3.597489 0.000000 9 H 3.597426 4.582794 1.195487 0.000000 10 N 2.860163 4.055652 1.430616 2.293172 0.000000 11 N 1.430647 2.293002 2.860389 4.055876 2.441954 12 N 1.430547 2.293059 1.430612 2.293039 2.442028 11 12 11 N 0.000000 12 N 2.442143 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 2.283331 0.800451 0.000030 2 1 0 -1.834871 1.577174 0.000051 3 1 0 -0.448573 -2.377501 0.000062 4 5 0 -1.368784 -0.479754 -0.000035 5 1 0 -2.496931 -0.875348 -0.000157 6 5 0 0.268916 1.425179 0.000055 7 1 0 0.490410 2.599970 0.000253 8 5 0 1.099916 -0.945510 0.000009 9 1 0 2.006524 -1.724772 0.000041 10 7 0 -0.261395 -1.385391 0.000065 11 7 0 -1.069221 0.919074 -0.000023 12 7 0 1.330598 0.466381 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2687330 5.2680007 2.6341834 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 197.7415417371 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\borazine\opt\optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965831 0.000000 0.000000 -0.259171 Ang= 30.04 deg. 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. SCF Done: E(RB3LYP) = -242.684587563 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0096 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 0.000025321 -0.000045700 -0.000003738 2 1 0.000040264 0.000028184 -0.000001903 3 1 -0.000042263 -0.000007730 0.000000607 4 5 -0.000245131 0.000411223 -0.000003401 5 1 0.000078458 -0.000119541 0.000003047 6 5 0.000438494 0.000070993 -0.000002678 7 1 -0.000137292 -0.000008946 -0.000002317 8 5 -0.000221304 -0.000294805 -0.000002657 9 1 0.000060675 0.000128317 0.000000285 10 7 0.000355908 -0.000053067 -0.000004366 11 7 -0.000141317 -0.000444143 0.000004918 12 7 -0.000211813 0.000335217 0.000012204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444143 RMS 0.000177413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202383 RMS 0.000079995 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-05 DEPred=-3.71D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.8138D-02 Trust test= 1.06D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17731 0.22000 0.22026 0.26185 0.26185 Eigenvalues --- 0.26737 0.33719 0.33724 0.42281 0.42290 Eigenvalues --- 0.45207 0.46171 0.46460 0.46468 0.46886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68189548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07883 -0.07883 Iteration 1 RMS(Cart)= 0.00030562 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90788 0.00005 0.00029 -0.00013 0.00016 1.90804 R2 1.90789 0.00004 0.00029 -0.00015 0.00014 1.90802 R3 1.90789 0.00004 0.00029 -0.00016 0.00013 1.90802 R4 2.25916 -0.00014 0.00010 -0.00066 -0.00056 2.25860 R5 2.70336 0.00000 0.00027 -0.00015 0.00011 2.70347 R6 2.70334 0.00003 0.00027 -0.00007 0.00020 2.70354 R7 2.25915 -0.00014 0.00010 -0.00064 -0.00054 2.25861 R8 2.70353 -0.00010 0.00026 -0.00038 -0.00012 2.70341 R9 2.70334 -0.00003 0.00027 -0.00022 0.00005 2.70339 R10 2.25914 -0.00014 0.00010 -0.00066 -0.00056 2.25859 R11 2.70347 -0.00007 0.00027 -0.00033 -0.00006 2.70342 R12 2.70346 -0.00001 0.00026 -0.00018 0.00008 2.70355 A1 2.11882 0.00009 0.00016 0.00033 0.00049 2.11932 A2 2.11902 0.00009 0.00016 0.00033 0.00049 2.11951 A3 2.04534 -0.00018 -0.00032 -0.00066 -0.00098 2.04436 A4 2.11873 0.00010 0.00015 0.00040 0.00055 2.11928 A5 2.11897 0.00010 0.00015 0.00038 0.00053 2.11950 A6 2.04548 -0.00019 -0.00031 -0.00077 -0.00108 2.04440 A7 2.11905 0.00006 0.00016 0.00019 0.00035 2.11940 A8 2.11885 0.00007 0.00016 0.00025 0.00041 2.11926 A9 2.04529 -0.00013 -0.00032 -0.00044 -0.00076 2.04453 A10 2.06983 -0.00005 -0.00016 -0.00013 -0.00029 2.06954 A11 2.06981 -0.00008 -0.00016 -0.00032 -0.00048 2.06933 A12 2.14354 0.00013 0.00032 0.00045 0.00077 2.14432 A13 2.06983 -0.00009 -0.00016 -0.00031 -0.00047 2.06936 A14 2.07000 -0.00011 -0.00015 -0.00049 -0.00064 2.06936 A15 2.14335 0.00020 0.00031 0.00080 0.00111 2.14446 A16 2.06982 -0.00009 -0.00016 -0.00035 -0.00051 2.06931 A17 2.07000 -0.00008 -0.00015 -0.00028 -0.00043 2.06957 A18 2.14336 0.00017 0.00031 0.00063 0.00094 2.14430 D1 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 D2 3.14142 0.00000 0.00001 0.00008 0.00010 3.14152 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00014 0.00000 0.00001 0.00006 0.00007 -0.00006 D5 0.00019 0.00000 -0.00002 -0.00010 -0.00011 0.00008 D6 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D7 -3.14143 0.00000 -0.00001 -0.00007 -0.00009 -3.14152 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D10 -3.14141 0.00000 -0.00001 -0.00008 -0.00009 -3.14150 D11 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D12 0.00018 0.00000 -0.00001 -0.00008 -0.00009 0.00009 D13 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00004 D14 3.14130 0.00000 0.00002 0.00013 0.00015 3.14145 D15 -3.14150 0.00000 -0.00001 -0.00004 -0.00005 -3.14155 D16 -0.00028 0.00000 0.00002 0.00012 0.00014 -0.00014 D17 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00005 D18 -3.14154 0.00000 -0.00001 -0.00003 -0.00003 -3.14157 D19 3.14150 0.00000 0.00000 0.00004 0.00005 3.14155 D20 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D21 -0.00021 0.00000 0.00002 0.00010 0.00011 -0.00009 D22 -3.14143 0.00000 -0.00001 -0.00007 -0.00008 -3.14151 D23 3.14140 0.00000 0.00002 0.00009 0.00010 3.14150 D24 0.00018 0.00000 -0.00001 -0.00008 -0.00009 0.00009 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-8.707270D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0096 -DE/DX = 0.0001 ! ! R2 R(2,11) 1.0096 -DE/DX = 0.0 ! ! R3 R(3,10) 1.0096 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1955 -DE/DX = -0.0001 ! ! R5 R(4,10) 1.4306 -DE/DX = 0.0 ! ! R6 R(4,11) 1.4305 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1955 -DE/DX = -0.0001 ! ! R8 R(6,11) 1.4306 -DE/DX = -0.0001 ! ! R9 R(6,12) 1.4305 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1955 -DE/DX = -0.0001 ! ! R11 R(8,10) 1.4306 -DE/DX = -0.0001 ! ! R12 R(8,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,4,10) 121.3996 -DE/DX = 0.0001 ! ! A2 A(5,4,11) 121.4111 -DE/DX = 0.0001 ! ! A3 A(10,4,11) 117.1893 -DE/DX = -0.0002 ! ! A4 A(7,6,11) 121.3946 -DE/DX = 0.0001 ! ! A5 A(7,6,12) 121.4078 -DE/DX = 0.0001 ! ! A6 A(11,6,12) 117.1976 -DE/DX = -0.0002 ! ! A7 A(9,8,10) 121.4126 -DE/DX = 0.0001 ! ! A8 A(9,8,12) 121.4009 -DE/DX = 0.0001 ! ! A9 A(10,8,12) 117.1865 -DE/DX = -0.0001 ! ! A10 A(3,10,4) 118.5925 -DE/DX = -0.0001 ! ! A11 A(3,10,8) 118.5914 -DE/DX = -0.0001 ! ! A12 A(4,10,8) 122.816 -DE/DX = 0.0001 ! ! A13 A(2,11,4) 118.5926 -DE/DX = -0.0001 ! ! A14 A(2,11,6) 118.6025 -DE/DX = -0.0001 ! ! A15 A(4,11,6) 122.8049 -DE/DX = 0.0002 ! ! A16 A(1,12,6) 118.5921 -DE/DX = -0.0001 ! ! A17 A(1,12,8) 118.6023 -DE/DX = -0.0001 ! ! A18 A(6,12,8) 122.8056 -DE/DX = 0.0002 ! ! D1 D(5,4,10,3) -0.0021 -DE/DX = 0.0 ! ! D2 D(5,4,10,8) 179.9903 -DE/DX = 0.0 ! ! D3 D(11,4,10,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(11,4,10,8) -0.0079 -DE/DX = 0.0 ! ! D5 D(5,4,11,2) 0.0111 -DE/DX = 0.0 ! ! D6 D(5,4,11,6) -179.9968 -DE/DX = 0.0 ! ! D7 D(10,4,11,2) -179.9907 -DE/DX = 0.0 ! ! D8 D(10,4,11,6) 0.0013 -DE/DX = 0.0 ! ! D9 D(7,6,11,2) 0.0027 -DE/DX = 0.0 ! ! D10 D(7,6,11,4) -179.9893 -DE/DX = 0.0 ! ! D11 D(12,6,11,2) -179.9978 -DE/DX = 0.0 ! ! D12 D(12,6,11,4) 0.0102 -DE/DX = 0.0 ! ! D13 D(7,6,12,1) 0.0048 -DE/DX = 0.0 ! ! D14 D(7,6,12,8) 179.9834 -DE/DX = 0.0 ! ! D15 D(11,6,12,1) -179.9947 -DE/DX = 0.0 ! ! D16 D(11,6,12,8) -0.0161 -DE/DX = 0.0 ! ! D17 D(9,8,10,3) -0.0046 -DE/DX = 0.0 ! ! D18 D(9,8,10,4) -179.997 -DE/DX = 0.0 ! ! D19 D(12,8,10,3) 179.9947 -DE/DX = 0.0 ! ! D20 D(12,8,10,4) 0.0024 -DE/DX = 0.0 ! ! D21 D(9,8,12,1) -0.0119 -DE/DX = 0.0 ! ! D22 D(9,8,12,6) -179.9905 -DE/DX = 0.0 ! ! D23 D(10,8,12,1) 179.9887 -DE/DX = 0.0 ! ! D24 D(10,8,12,6) 0.0101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.661289 -0.674453 0.001331 2 1 0 0.661724 3.516356 -0.001412 3 1 0 -2.967716 1.421494 -0.001263 4 5 0 -1.273269 2.677314 -0.001607 5 1 0 -1.870992 3.712658 -0.002618 6 5 0 0.902059 1.420823 0.000057 7 1 0 2.097548 1.420778 0.000664 8 5 0 -1.273669 0.165063 0.000093 9 1 0 -1.871507 -0.870204 0.000604 10 7 0 -1.958103 1.421332 -0.000914 11 7 0 0.156840 2.642051 -0.001082 12 7 0 0.156518 0.199909 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190809 0.000000 3 H 4.190785 4.190617 0.000000 4 B 3.869996 2.109073 2.109083 0.000000 5 H 5.065492 2.540312 2.540125 1.195496 0.000000 6 B 2.109064 2.109270 3.869775 2.512136 3.597545 7 H 2.540243 2.540284 5.065265 3.597402 4.582798 8 B 2.109230 3.870001 2.109127 2.512251 3.597531 9 H 2.540349 5.065488 2.540386 3.597607 4.582863 10 N 3.354629 3.354492 1.009613 1.430555 2.292982 11 N 3.354650 1.009611 3.354491 1.430544 2.293099 12 N 1.009605 3.354707 3.354566 2.860391 4.055887 6 7 8 9 10 6 B 0.000000 7 H 1.195489 0.000000 8 B 2.512116 3.597489 0.000000 9 H 3.597426 4.582794 1.195487 0.000000 10 N 2.860163 4.055652 1.430616 2.293172 0.000000 11 N 1.430647 2.293002 2.860389 4.055876 2.441954 12 N 1.430547 2.293059 1.430612 2.293039 2.442028 11 12 11 N 0.000000 12 N 2.442143 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 2.283331 0.800451 0.000030 2 1 0 -1.834871 1.577174 0.000051 3 1 0 -0.448573 -2.377501 0.000062 4 5 0 -1.368784 -0.479754 -0.000035 5 1 0 -2.496931 -0.875348 -0.000157 6 5 0 0.268916 1.425179 0.000055 7 1 0 0.490410 2.599970 0.000253 8 5 0 1.099916 -0.945510 0.000009 9 1 0 2.006524 -1.724772 0.000041 10 7 0 -0.261395 -1.385391 0.000065 11 7 0 -1.069221 0.919074 -0.000023 12 7 0 1.330598 0.466381 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2687330 5.2680007 2.6341834 ********************************************************************** 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 -- -14.31553 -14.31552 -14.31551 -6.74687 -6.74685 Alpha occ. eigenvalues -- -6.74683 -0.88858 -0.83525 -0.83524 -0.55149 Alpha occ. eigenvalues -- -0.52454 -0.52452 -0.43424 -0.43422 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36138 -0.31979 -0.31977 -0.27601 Alpha occ. eigenvalues -- -0.27599 Alpha virt. eigenvalues -- 0.02423 0.02425 0.08944 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12491 0.16895 0.19643 0.19644 0.24265 Alpha virt. eigenvalues -- 0.27190 0.27191 0.28678 0.34536 0.34539 Alpha virt. eigenvalues -- 0.42103 0.45520 0.45522 0.47910 0.47911 Alpha virt. eigenvalues -- 0.50096 0.55316 0.55318 0.63681 0.67009 Alpha virt. eigenvalues -- 0.76387 0.76396 0.79007 0.79009 0.83798 Alpha virt. eigenvalues -- 0.83799 0.87421 0.88042 0.88489 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07174 1.07177 1.09345 Alpha virt. eigenvalues -- 1.11141 1.12859 1.20986 1.20989 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30817 1.30821 1.31007 1.42155 Alpha virt. eigenvalues -- 1.42162 1.49832 1.66258 1.74470 1.74473 Alpha virt. eigenvalues -- 1.80279 1.80284 1.84819 1.84824 1.91413 Alpha virt. eigenvalues -- 1.93265 1.93270 1.98913 2.14859 2.14865 Alpha virt. eigenvalues -- 2.29931 2.32478 2.33072 2.33073 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35688 2.37693 2.37697 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49554 2.49560 2.59832 2.59834 Alpha virt. eigenvalues -- 2.71124 2.71125 2.73530 2.89995 2.89998 Alpha virt. eigenvalues -- 2.90097 3.11385 3.14758 3.14759 3.15193 Alpha virt. eigenvalues -- 3.44154 3.44157 3.56628 3.62917 3.62922 Alpha virt. eigenvalues -- 4.02060 4.16654 4.16659 4.31230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455025 -0.000107 -0.000107 0.000831 0.000008 -0.030039 2 H -0.000107 0.455042 -0.000107 -0.030042 -0.003441 -0.030022 3 H -0.000107 -0.000107 0.455053 -0.030034 -0.003443 0.000831 4 B 0.000831 -0.030042 -0.030034 3.477751 0.383110 -0.008994 5 H 0.000008 -0.003441 -0.003443 0.383110 0.779858 0.002912 6 B -0.030039 -0.030022 0.000831 -0.008994 0.002912 3.477645 7 H -0.003442 -0.003439 0.000008 0.002914 -0.000098 0.383105 8 B -0.030026 0.000831 -0.030035 -0.008985 0.002914 -0.008991 9 H -0.003439 0.000008 -0.003439 0.002912 -0.000098 0.002914 10 N 0.002234 0.002235 0.356293 0.460166 -0.037369 -0.017060 11 N 0.002234 0.356293 0.002236 0.460163 -0.037363 0.460099 12 N 0.356303 0.002233 0.002235 -0.017059 -0.000060 0.460165 7 8 9 10 11 12 1 H -0.003442 -0.030026 -0.003439 0.002234 0.002234 0.356303 2 H -0.003439 0.000831 0.000008 0.002235 0.356293 0.002233 3 H 0.000008 -0.030035 -0.003439 0.356293 0.002236 0.002235 4 B 0.002914 -0.008985 0.002912 0.460166 0.460163 -0.017059 5 H -0.000098 0.002914 -0.000098 -0.037369 -0.037363 -0.000060 6 B 0.383105 -0.008991 0.002914 -0.017060 0.460099 0.460165 7 H 0.779890 0.002913 -0.000098 -0.000060 -0.037385 -0.037372 8 B 0.002913 3.477684 0.383094 0.460144 -0.017060 0.460111 9 H -0.000098 0.383094 0.779857 -0.037363 -0.000060 -0.037381 10 N -0.000060 0.460144 -0.037363 6.334746 -0.026521 -0.026516 11 N -0.037385 -0.017060 -0.000060 -0.026521 6.334815 -0.026483 12 N -0.037372 0.460111 -0.037381 -0.026516 -0.026483 6.334822 Mulliken charges: 1 1 H 0.250525 2 H 0.250517 3 H 0.250510 4 B 0.307268 5 H -0.086928 6 B 0.307437 7 H -0.086936 8 B 0.307405 9 H -0.086905 10 N -0.470929 11 N -0.470967 12 N -0.470997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220340 6 B 0.220501 8 B 0.220500 10 N -0.220419 11 N -0.220450 12 N -0.220472 Electronic spatial extent (au): = 476.2947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0003 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2511 YY= -33.2523 ZZ= -36.8217 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1906 YY= 1.1894 ZZ= -2.3800 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6549 YYY= -12.2258 ZZZ= 0.0001 XYY= -7.6531 XXY= 12.2270 XXZ= 0.0015 XZZ= 0.0002 YZZ= 0.0002 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9195 YYYY= -303.8989 ZZZZ= -36.6053 XXXY= -0.0002 XXXZ= -0.0009 YYYX= 0.0005 YYYZ= -0.0030 ZZZX= -0.0004 ZZZY= -0.0005 XXYY= -101.2999 XXZZ= -61.7657 YYZZ= -61.7600 XXYZ= 0.0006 YYXZ= -0.0013 ZZXY= 0.0001 N-N= 1.977415417371D+02 E-N=-9.594828546539D+02 KE= 2.403792998875D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|YRT11|15- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||borazine_opt||0, 1|H,0.6612891081,-0.6744528375,0.0013309138|H,0.6617235057,3.516355622 9,-0.0014120338|H,-2.967715853,1.4214943306,-0.001262723|B,-1.27326949 13,2.6773141146,-0.0016072004|H,-1.870992468,3.7126577649,-0.002617699 |B,0.9020592648,1.420823041,0.0000565626|H,2.0975483232,1.4207782932,0 .0006639112|B,-1.2736689854,0.1650634311,0.0000930604|H,-1.8715068288, -0.8702041545,0.0006035183|N,-1.9581031088,1.4213319006,-0.0009135416| N,0.1568401533,2.6420514915,-0.0010822467|N,0.1565181302,0.1999085416, 0.0004486481||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6845876|RMSD= 2.991e-009|RMSF=1.774e-004|Dipole=-0.0000105,-0.0001797,0.0001122|Quad rupole=0.8843296,0.8851272,-1.7694567,-0.0001824,0.0010194,-0.0017878| PG=C01 [X(B3H6N3)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 12:29:44 2013.