Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3836. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_boraz ine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=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 B 1.34681 4.33748 -0.0012 H 1.93643 5.35961 -0.00181 B 1.34693 1.92122 0. H 1.93714 0.89943 0. B -0.74561 3.1292 -0.00068 H -1.92561 3.129 -0.00042 N -0.04801 4.3374 -0.00168 N 2.04447 3.12897 0. N -0.04823 1.92122 0. H -0.54803 5.20342 -0.00274 H -0.54824 1.0552 0.00049 H 3.04447 3.12887 0.00086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,7) 1.3948 estimate D2E/DX2 ! ! R3 R(1,8) 1.3954 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,8) 1.3947 estimate D2E/DX2 ! ! R6 R(3,9) 1.3952 estimate D2E/DX2 ! ! R7 R(5,6) 1.18 estimate D2E/DX2 ! ! R8 R(5,7) 1.3951 estimate D2E/DX2 ! ! R9 R(5,9) 1.3948 estimate D2E/DX2 ! ! R10 R(7,10) 1.0 estimate D2E/DX2 ! ! R11 R(8,12) 1.0 estimate D2E/DX2 ! ! R12 R(9,11) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.9816 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0244 estimate D2E/DX2 ! ! A3 A(7,1,8) 119.994 estimate D2E/DX2 ! ! A4 A(4,3,8) 119.9797 estimate D2E/DX2 ! ! A5 A(4,3,9) 120.0116 estimate D2E/DX2 ! ! A6 A(8,3,9) 120.0086 estimate D2E/DX2 ! ! A7 A(6,5,7) 120.011 estimate D2E/DX2 ! ! A8 A(6,5,9) 119.989 estimate D2E/DX2 ! ! A9 A(7,5,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0047 estimate D2E/DX2 ! ! A11 A(1,7,10) 119.9976 estimate D2E/DX2 ! ! A12 A(5,7,10) 119.9976 estimate D2E/DX2 ! ! A13 A(1,8,3) 119.9942 estimate D2E/DX2 ! ! A14 A(1,8,12) 120.0029 estimate D2E/DX2 ! ! A15 A(3,8,12) 120.0029 estimate D2E/DX2 ! ! A16 A(3,9,5) 119.9985 estimate D2E/DX2 ! ! A17 A(3,9,11) 120.0008 estimate D2E/DX2 ! ! A18 A(5,9,11) 120.0008 estimate D2E/DX2 ! ! D1 D(2,1,7,5) -179.9869 estimate D2E/DX2 ! ! D2 D(2,1,7,10) 0.0131 estimate D2E/DX2 ! ! D3 D(8,1,7,5) 0.0131 estimate D2E/DX2 ! ! D4 D(8,1,7,10) -179.9869 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -179.9659 estimate D2E/DX2 ! ! D6 D(2,1,8,12) 0.0341 estimate D2E/DX2 ! ! D7 D(7,1,8,3) 0.0341 estimate D2E/DX2 ! ! D8 D(7,1,8,12) -179.9659 estimate D2E/DX2 ! ! D9 D(4,3,8,1) 179.9432 estimate D2E/DX2 ! ! D10 D(4,3,8,12) -0.0568 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -0.0568 estimate D2E/DX2 ! ! D12 D(9,3,8,12) 179.9432 estimate D2E/DX2 ! ! D13 D(4,3,9,5) -179.9677 estimate D2E/DX2 ! ! D14 D(4,3,9,11) 0.0323 estimate D2E/DX2 ! ! D15 D(8,3,9,5) 0.0323 estimate D2E/DX2 ! ! D16 D(8,3,9,11) -179.9677 estimate D2E/DX2 ! ! D17 D(6,5,7,1) 179.9624 estimate D2E/DX2 ! ! D18 D(6,5,7,10) -0.0376 estimate D2E/DX2 ! ! D19 D(9,5,7,1) -0.0376 estimate D2E/DX2 ! ! D20 D(9,5,7,10) 179.9624 estimate D2E/DX2 ! ! D21 D(6,5,9,3) -179.9851 estimate D2E/DX2 ! ! D22 D(6,5,9,11) 0.0149 estimate D2E/DX2 ! ! D23 D(7,5,9,3) 0.0149 estimate D2E/DX2 ! ! D24 D(7,5,9,11) -179.9851 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 5 0 1.346812 4.337482 -0.001199 2 1 0 1.936427 5.359614 -0.001808 3 5 0 1.346928 1.921222 0.000000 4 1 0 1.937136 0.899432 0.000000 5 5 0 -0.745614 3.129198 -0.000682 6 1 0 -1.925613 3.129003 -0.000416 7 7 0 -0.048013 4.337404 -0.001678 8 7 0 2.044466 3.128973 0.000000 9 7 0 -0.048232 1.921222 0.000000 10 1 0 -0.548025 5.203422 -0.002735 11 1 0 -0.548243 1.055203 0.000489 12 1 0 3.044466 3.128873 0.000859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416260 3.488560 0.000000 4 H 3.488362 4.460183 1.180000 0.000000 5 B 2.416236 3.488280 2.416183 3.488410 0.000000 6 H 3.488437 4.459931 3.488304 4.460025 1.180000 7 N 1.394825 2.232244 2.789946 3.969946 1.395138 8 N 1.395427 2.233257 1.394712 2.232123 2.790080 9 N 2.790065 3.970065 1.395160 2.232877 1.394829 10 H 2.083330 2.489357 3.789946 4.969946 2.083614 11 H 3.790065 4.970065 2.083666 2.490256 2.083365 12 H 2.083931 2.490775 2.083280 2.489295 3.790080 6 7 8 9 10 6 H 0.000000 7 N 2.232850 0.000000 8 N 3.970080 2.416356 0.000000 9 N 2.232330 2.416183 2.416205 0.000000 10 H 2.490174 1.000000 3.320295 3.320035 0.000000 11 H 2.489537 3.320102 3.320040 1.000000 4.148219 12 H 4.970080 3.320237 1.000000 3.320121 4.148464 11 12 11 H 0.000000 12 H 4.148213 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 5 0 -0.218147 -1.377915 0.000044 2 1 0 -0.402992 -2.543348 0.000174 3 5 0 1.302242 0.500044 0.000295 4 1 0 2.403885 0.922872 0.001043 5 5 0 -1.084233 0.877765 -0.000227 6 1 0 -2.001262 1.620366 -0.000762 7 7 0 -1.302222 -0.500238 0.000204 8 7 0 1.084491 -0.877565 -0.000270 9 7 0 0.217858 1.377872 -0.000024 10 1 0 -2.235750 -0.858742 0.000627 11 1 0 0.374120 2.365587 -0.000108 12 1 0 1.861801 -1.506683 -0.000901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5108639 5.5104858 2.7553376 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 202.0808103430 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= 5.07D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.676292883 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0071 ********************************************************************** 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 -- -14.31131 -14.31130 -14.31129 -6.73442 -6.73437 Alpha occ. eigenvalues -- -6.73434 -0.90278 -0.84607 -0.84605 -0.56642 Alpha occ. eigenvalues -- -0.52892 -0.52890 -0.44697 -0.44696 -0.44246 Alpha occ. eigenvalues -- -0.38093 -0.37344 -0.31259 -0.31255 -0.28296 Alpha occ. eigenvalues -- -0.28292 Alpha virt. eigenvalues -- 0.03210 0.03215 0.08751 0.12052 0.12054 Alpha virt. eigenvalues -- 0.13452 0.17480 0.20964 0.20966 0.24799 Alpha virt. eigenvalues -- 0.28689 0.28691 0.29018 0.35483 0.35486 Alpha virt. eigenvalues -- 0.42515 0.45504 0.45507 0.47748 0.47748 Alpha virt. eigenvalues -- 0.50364 0.58150 0.58152 0.67643 0.71177 Alpha virt. eigenvalues -- 0.77673 0.77676 0.78970 0.78970 0.83889 Alpha virt. eigenvalues -- 0.83891 0.87205 0.89320 0.89787 0.90369 Alpha virt. eigenvalues -- 0.90372 1.01861 1.07479 1.07483 1.09972 Alpha virt. eigenvalues -- 1.10073 1.18068 1.23223 1.23227 1.26282 Alpha virt. eigenvalues -- 1.26285 1.30208 1.30635 1.30639 1.44591 Alpha virt. eigenvalues -- 1.44594 1.50010 1.69893 1.77628 1.77634 Alpha virt. eigenvalues -- 1.85493 1.85497 1.87603 1.87609 1.93949 Alpha virt. eigenvalues -- 1.97754 1.97767 2.04865 2.17561 2.17578 Alpha virt. eigenvalues -- 2.31948 2.33090 2.35493 2.35495 2.35974 Alpha virt. eigenvalues -- 2.35975 2.40907 2.40976 2.40983 2.47017 Alpha virt. eigenvalues -- 2.51003 2.51020 2.53585 2.61476 2.61479 Alpha virt. eigenvalues -- 2.77682 2.79428 2.79437 2.92193 2.92206 Alpha virt. eigenvalues -- 2.96284 3.17632 3.17834 3.17838 3.19627 Alpha virt. eigenvalues -- 3.47437 3.47443 3.61303 3.66161 3.66170 Alpha virt. eigenvalues -- 4.11096 4.21771 4.21773 4.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496940 0.382902 -0.008900 0.003915 -0.008911 0.003911 2 H 0.382902 0.796549 0.003907 -0.000144 0.003914 -0.000144 3 B -0.008900 0.003907 3.496970 0.382916 -0.008901 0.003914 4 H 0.003915 -0.000144 0.382916 0.796652 0.003912 -0.000144 5 B -0.008911 0.003914 -0.008901 0.003912 3.496986 0.382909 6 H 0.003911 -0.000144 0.003914 -0.000144 0.382909 0.796601 7 N 0.474219 -0.042532 -0.022407 -0.000054 0.473924 -0.042506 8 N 0.473816 -0.042480 0.474238 -0.042549 -0.022404 -0.000054 9 N -0.022407 -0.000054 0.473919 -0.042508 0.474196 -0.042529 10 H -0.031375 -0.004303 0.001189 0.000011 -0.031369 -0.004294 11 H 0.001189 0.000011 -0.031369 -0.004294 -0.031378 -0.004301 12 H -0.031358 -0.004286 -0.031381 -0.004304 0.001189 0.000011 7 8 9 10 11 12 1 B 0.474219 0.473816 -0.022407 -0.031375 0.001189 -0.031358 2 H -0.042532 -0.042480 -0.000054 -0.004303 0.000011 -0.004286 3 B -0.022407 0.474238 0.473919 0.001189 -0.031369 -0.031381 4 H -0.000054 -0.042549 -0.042508 0.000011 -0.004294 -0.004304 5 B 0.473924 -0.022404 0.474196 -0.031369 -0.031378 0.001189 6 H -0.042506 -0.000054 -0.042529 -0.004294 -0.004301 0.000011 7 N 6.257178 -0.020782 -0.020785 0.364593 0.002184 0.002181 8 N -0.020782 6.257393 -0.020775 0.002184 0.002183 0.364590 9 N -0.020785 -0.020775 6.257223 0.002183 0.364600 0.002184 10 H 0.364593 0.002184 0.002183 0.448718 -0.000111 -0.000111 11 H 0.002184 0.002183 0.364600 -0.000111 0.448721 -0.000111 12 H 0.002181 0.364590 0.002184 -0.000111 -0.000111 0.448715 Mulliken charges: 1 1 B 0.266060 2 H -0.093340 3 B 0.265906 4 H -0.093409 5 B 0.265933 6 H -0.093373 7 N -0.425213 8 N -0.425359 9 N -0.425247 10 H 0.252685 11 H 0.252677 12 H 0.252680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.172721 3 B 0.172497 5 B 0.172560 7 N -0.172528 8 N -0.172679 9 N -0.172570 Electronic spatial extent (au): = 459.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0008 Z= -0.0004 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3926 YY= -33.3912 ZZ= -36.3605 XY= -0.0002 XZ= -0.0050 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9888 YY= 0.9902 ZZ= -1.9791 XY= -0.0002 XZ= -0.0050 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0183 YYY= 13.7897 ZZZ= -0.0007 XYY= 7.0161 XXY= -13.7931 XXZ= -0.0019 XZZ= -0.0005 YZZ= 0.0000 YYZ= -0.0037 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.8796 YYYY= -290.8587 ZZZZ= -35.7492 XXXY= -0.0061 XXXZ= -0.0380 YYYX= 0.0007 YYYZ= 0.0056 ZZZX= -0.0071 ZZZY= 0.0013 XXYY= -96.9593 XXZZ= -59.0134 YYZZ= -59.0099 XXYZ= 0.0037 YYXZ= -0.0136 ZZXY= -0.0001 N-N= 2.020808103430D+02 E-N=-9.685443119484D+02 KE= 2.409545605002D+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 5 0.018579759 0.031569085 -0.000009432 2 1 0.004810638 0.008230258 -0.000001056 3 5 0.018232502 -0.031986408 0.000023664 4 1 0.004738416 -0.008286603 0.000015038 5 5 -0.036750933 0.000123058 0.000001848 6 1 -0.009539951 0.000028843 -0.000006083 7 7 -0.003613815 0.005932230 -0.000019398 8 7 0.006858677 0.000480068 0.000013400 9 7 -0.003314474 -0.006097627 0.000000854 10 1 -0.003668308 0.006347490 0.000005351 11 1 -0.003660023 -0.006348532 -0.000002884 12 1 0.007327512 0.000008138 -0.000021302 ------------------------------------------------------------------- Cartesian Forces: Max 0.036750933 RMS 0.011335609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030478451 RMS 0.010989479 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 0.42106 0.42123 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-1.52854377D-02 EMin= 2.28422203D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03895836 RMS(Int)= 0.00035456 Iteration 2 RMS(Cart)= 0.00035129 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00953 0.00000 0.03440 0.03440 2.26428 R2 2.63584 0.03038 0.00000 0.06325 0.06325 2.69909 R3 2.63697 0.02995 0.00000 0.06249 0.06249 2.69947 R4 2.22988 0.00955 0.00000 0.03444 0.03444 2.26432 R5 2.63562 0.03048 0.00000 0.06345 0.06345 2.69907 R6 2.63647 0.03017 0.00000 0.06292 0.06292 2.69939 R7 2.22988 0.00954 0.00000 0.03442 0.03442 2.26430 R8 2.63643 0.03019 0.00000 0.06295 0.06295 2.69938 R9 2.63584 0.03037 0.00000 0.06327 0.06327 2.69912 R10 1.88973 0.00733 0.00000 0.01490 0.01490 1.90462 R11 1.88973 0.00733 0.00000 0.01489 0.01489 1.90461 R12 1.88973 0.00733 0.00000 0.01489 0.01489 1.90462 A1 2.09407 0.00411 0.00000 0.01757 0.01757 2.11165 A2 2.09482 0.00399 0.00000 0.01689 0.01689 2.11171 A3 2.09429 -0.00810 0.00000 -0.03446 -0.03446 2.05983 A4 2.09404 0.00412 0.00000 0.01757 0.01757 2.11161 A5 2.09460 0.00403 0.00000 0.01705 0.01705 2.11165 A6 2.09455 -0.00815 0.00000 -0.03462 -0.03462 2.05993 A7 2.09459 0.00403 0.00000 0.01707 0.01707 2.11166 A8 2.09420 0.00410 0.00000 0.01745 0.01745 2.11165 A9 2.09440 -0.00813 0.00000 -0.03452 -0.03452 2.05987 A10 2.09448 0.00812 0.00000 0.03449 0.03449 2.12896 A11 2.09435 -0.00406 0.00000 -0.01722 -0.01722 2.07713 A12 2.09435 -0.00406 0.00000 -0.01727 -0.01726 2.07709 A13 2.09429 0.00815 0.00000 0.03461 0.03461 2.12890 A14 2.09445 -0.00408 0.00000 -0.01736 -0.01736 2.07709 A15 2.09445 -0.00407 0.00000 -0.01725 -0.01725 2.07720 A16 2.09437 0.00811 0.00000 0.03450 0.03451 2.12887 A17 2.09441 -0.00406 0.00000 -0.01728 -0.01728 2.07713 A18 2.09441 -0.00405 0.00000 -0.01722 -0.01722 2.07719 D1 -3.14136 0.00000 0.00000 -0.00011 -0.00011 -3.14148 D2 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D3 0.00023 0.00000 0.00000 -0.00006 -0.00007 0.00016 D4 -3.14136 0.00000 0.00000 -0.00005 -0.00006 -3.14142 D5 -3.14100 0.00000 0.00000 -0.00019 -0.00019 -3.14119 D6 0.00060 -0.00001 0.00000 -0.00021 -0.00022 0.00038 D7 0.00060 -0.00001 0.00000 -0.00024 -0.00024 0.00035 D8 -3.14100 -0.00001 0.00000 -0.00026 -0.00026 -3.14126 D9 3.14060 0.00001 0.00000 0.00026 0.00026 3.14086 D10 -0.00099 0.00001 0.00000 0.00028 0.00028 -0.00071 D11 -0.00099 0.00002 0.00000 0.00040 0.00040 -0.00059 D12 3.14060 0.00002 0.00000 0.00043 0.00042 3.14102 D13 -3.14103 0.00000 0.00000 -0.00010 -0.00010 -3.14113 D14 0.00056 -0.00001 0.00000 -0.00012 -0.00012 0.00045 D15 0.00056 -0.00001 0.00000 -0.00025 -0.00024 0.00032 D16 -3.14103 -0.00001 0.00000 -0.00026 -0.00026 -3.14129 D17 3.14094 0.00001 0.00000 0.00018 0.00018 3.14112 D18 -0.00066 0.00001 0.00000 0.00017 0.00017 -0.00048 D19 -0.00066 0.00001 0.00000 0.00024 0.00024 -0.00042 D20 3.14094 0.00001 0.00000 0.00023 0.00023 3.14117 D21 -3.14133 0.00000 0.00000 -0.00004 -0.00004 -3.14137 D22 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D23 0.00026 -0.00001 0.00000 -0.00010 -0.00009 0.00017 D24 -3.14133 -0.00001 0.00000 -0.00008 -0.00008 -3.14141 Item Value Threshold Converged? Maximum Force 0.030478 0.000450 NO RMS Force 0.010989 0.000300 NO Maximum Displacement 0.124018 0.001800 NO RMS Displacement 0.038898 0.001200 NO Predicted change in Energy=-7.939334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.370527 4.378469 -0.001188 2 1 0 1.969568 5.416178 -0.001789 3 5 0 1.370617 1.880149 0.000153 4 1 0 1.969766 0.842474 0.000326 5 5 0 -0.793025 3.129186 -0.000763 6 1 0 -1.991241 3.129181 -0.000645 7 7 0 -0.057555 4.353747 -0.001604 8 7 0 2.063322 3.129214 -0.000092 9 7 0 -0.057626 1.904743 0.000006 10 1 0 -0.561535 5.226576 -0.002528 11 1 0 -0.561521 1.031869 0.000444 12 1 0 3.071200 3.129262 0.000508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198203 0.000000 3 B 2.498320 3.586397 0.000000 4 H 3.586412 4.573704 1.198227 0.000000 5 B 2.498332 3.586398 2.498288 3.586372 0.000000 6 H 3.586391 4.573659 3.586387 4.573686 1.198216 7 N 1.428296 2.288664 2.856285 4.054512 1.428449 8 N 1.428497 2.288886 1.428286 2.288653 2.856347 9 N 2.856386 4.054589 1.428456 2.288828 1.428311 10 H 2.110012 2.538195 3.864168 5.062395 2.110127 11 H 3.864265 5.062468 2.110152 2.538363 2.110056 12 H 2.110168 2.538421 2.110039 2.538219 3.864225 6 7 8 9 10 6 H 0.000000 7 N 2.288822 0.000000 8 N 4.054563 2.449000 0.000000 9 N 2.288693 2.449004 2.449030 0.000000 10 H 2.538331 1.007883 3.359882 3.359837 0.000000 11 H 2.538271 3.359890 3.359860 1.007879 4.194708 12 H 5.062441 3.359833 1.007878 3.359911 4.194699 11 12 11 H 0.000000 12 H 4.194726 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 5 0 1.405476 -0.324411 0.000019 2 1 0 2.572980 -0.593902 0.000135 3 5 0 -0.421785 1.379325 0.000166 4 1 0 -0.772187 2.525173 0.000742 5 5 0 -0.983658 -1.054959 -0.000138 6 1 0 -1.800757 -1.931356 -0.000519 7 7 0 0.413548 -1.352082 0.000136 8 7 0 0.964180 1.034214 -0.000180 9 7 0 -1.377754 0.317907 -0.000016 10 1 0 0.708275 -2.315909 0.000430 11 1 0 -2.359811 0.544584 -0.000046 12 1 0 1.651514 1.771364 -0.000558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2777248 5.2775819 2.6388268 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 197.9126467218 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: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731386 0.000001 -0.000001 -0.681964 Ang= 85.99 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684390824 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0095 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 5 0.003709790 0.006266289 -0.000002875 2 1 -0.000497126 -0.000876929 0.000004066 3 5 0.003612468 -0.006383925 -0.000000145 4 1 -0.000513481 0.000877110 0.000013759 5 5 -0.007317979 0.000038130 0.000003522 6 1 0.001013087 0.000005044 -0.000007700 7 7 0.002238544 -0.004002931 -0.000001426 8 7 -0.004600720 0.000121926 0.000003145 9 7 0.002353345 0.003959847 -0.000002040 10 1 -0.000562257 0.000974868 0.000007686 11 1 -0.000562803 -0.000975632 -0.000002680 12 1 0.001127133 -0.000003797 -0.000015314 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317979 RMS 0.002531490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520197 RMS 0.001191547 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= -8.10D-03 DEPred=-7.94D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9101D-01 Trust test= 1.02D+00 RLast= 1.97D-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 --- 0.20206 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26786 0.42272 0.42289 0.46442 0.46461 Eigenvalues --- 0.46467 0.46883 0.47688 0.47688 0.47943 RFO step: Lambda=-2.38919831D-04 EMin= 2.28422228D-02 Quartic linear search produced a step of 0.10006. Iteration 1 RMS(Cart)= 0.00464110 RMS(Int)= 0.00002196 Iteration 2 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26428 -0.00101 0.00344 -0.00698 -0.00354 2.26074 R2 2.69909 0.00150 0.00633 -0.00167 0.00466 2.70375 R3 2.69947 0.00139 0.00625 -0.00186 0.00440 2.70387 R4 2.26432 -0.00102 0.00345 -0.00702 -0.00357 2.26075 R5 2.69907 0.00152 0.00635 -0.00165 0.00470 2.70377 R6 2.69939 0.00143 0.00630 -0.00180 0.00449 2.70388 R7 2.26430 -0.00101 0.00344 -0.00700 -0.00356 2.26074 R8 2.69938 0.00143 0.00630 -0.00180 0.00450 2.70388 R9 2.69912 0.00149 0.00633 -0.00169 0.00464 2.70376 R10 1.90462 0.00113 0.00149 0.00136 0.00285 1.90748 R11 1.90461 0.00113 0.00149 0.00137 0.00286 1.90747 R12 1.90462 0.00113 0.00149 0.00137 0.00286 1.90747 A1 2.11165 0.00126 0.00176 0.00495 0.00671 2.11835 A2 2.11171 0.00124 0.00169 0.00486 0.00655 2.11826 A3 2.05983 -0.00251 -0.00345 -0.00981 -0.01326 2.04657 A4 2.11161 0.00127 0.00176 0.00497 0.00672 2.11833 A5 2.11165 0.00125 0.00171 0.00489 0.00660 2.11825 A6 2.05993 -0.00252 -0.00346 -0.00986 -0.01332 2.04661 A7 2.11166 0.00125 0.00171 0.00490 0.00661 2.11827 A8 2.11165 0.00127 0.00175 0.00496 0.00671 2.11836 A9 2.05987 -0.00252 -0.00345 -0.00986 -0.01332 2.04656 A10 2.12896 0.00251 0.00345 0.00983 0.01328 2.14225 A11 2.07713 -0.00126 -0.00172 -0.00493 -0.00665 2.07048 A12 2.07709 -0.00125 -0.00173 -0.00490 -0.00663 2.07046 A13 2.12890 0.00251 0.00346 0.00983 0.01329 2.14219 A14 2.07709 -0.00125 -0.00174 -0.00488 -0.00662 2.07048 A15 2.07720 -0.00126 -0.00173 -0.00495 -0.00668 2.07052 A16 2.12887 0.00252 0.00345 0.00987 0.01333 2.14220 A17 2.07713 -0.00126 -0.00173 -0.00493 -0.00666 2.07047 A18 2.07719 -0.00126 -0.00172 -0.00494 -0.00667 2.07052 D1 -3.14148 0.00000 -0.00001 -0.00007 -0.00008 -3.14156 D2 0.00013 0.00000 -0.00001 -0.00008 -0.00009 0.00004 D3 0.00016 0.00000 -0.00001 -0.00009 -0.00010 0.00006 D4 -3.14142 0.00000 -0.00001 -0.00010 -0.00011 -3.14153 D5 -3.14119 0.00000 -0.00002 -0.00022 -0.00025 -3.14144 D6 0.00038 -0.00001 -0.00002 -0.00025 -0.00027 0.00011 D7 0.00035 0.00000 -0.00002 -0.00020 -0.00023 0.00013 D8 -3.14126 0.00000 -0.00003 -0.00023 -0.00025 -3.14151 D9 3.14086 0.00001 0.00003 0.00038 0.00041 3.14127 D10 -0.00071 0.00001 0.00003 0.00041 0.00044 -0.00027 D11 -0.00059 0.00001 0.00004 0.00034 0.00038 -0.00021 D12 3.14102 0.00001 0.00004 0.00036 0.00040 3.14143 D13 -3.14113 -0.00001 -0.00001 -0.00023 -0.00024 -3.14137 D14 0.00045 -0.00001 -0.00001 -0.00024 -0.00025 0.00020 D15 0.00032 0.00000 -0.00002 -0.00019 -0.00021 0.00011 D16 -3.14129 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D17 3.14112 0.00000 0.00002 0.00024 0.00026 3.14138 D18 -0.00048 0.00001 0.00002 0.00025 0.00027 -0.00021 D19 -0.00042 0.00001 0.00002 0.00024 0.00026 -0.00015 D20 3.14117 0.00001 0.00002 0.00025 0.00027 3.14144 D21 -3.14137 0.00000 0.00000 -0.00010 -0.00011 -3.14147 D22 0.00024 0.00000 0.00000 -0.00009 -0.00010 0.00014 D23 0.00017 0.00000 -0.00001 -0.00010 -0.00011 0.00006 D24 -3.14141 0.00000 -0.00001 -0.00009 -0.00010 -3.14151 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.014650 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-1.722495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.374400 4.385138 -0.001181 2 1 0 1.972574 5.421187 -0.001718 3 5 0 1.374484 1.873442 0.000250 4 1 0 1.972636 0.837374 0.000726 5 5 0 -0.800777 3.129191 -0.000842 6 1 0 -1.997110 3.129226 -0.000921 7 7 0 -0.055953 4.350874 -0.001506 8 7 0 2.060028 3.129283 -0.000223 9 7 0 -0.055941 1.907589 -0.000008 10 1 0 -0.560681 5.225015 -0.002237 11 1 0 -0.560583 1.033400 0.000395 12 1 0 3.069419 3.129330 0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.196331 0.000000 3 B 2.511697 3.597806 0.000000 4 H 3.597850 4.583814 1.196337 0.000000 5 B 2.511733 3.597877 2.511706 3.597811 0.000000 6 H 3.597833 4.583828 3.597866 4.583827 1.196333 7 N 1.430763 2.293575 2.860738 4.057075 1.430830 8 N 1.430824 2.293572 1.430772 2.293575 2.860805 9 N 2.860792 4.057123 1.430833 2.293575 1.430766 10 H 2.109486 2.540838 3.870131 5.066468 2.109533 11 H 3.870182 5.066513 2.109538 2.540791 2.109510 12 H 2.109537 2.540804 2.109517 2.540865 3.870196 6 7 8 9 10 6 H 0.000000 7 N 2.293582 0.000000 8 N 4.057139 2.443289 0.000000 9 N 2.293586 2.443286 2.443331 0.000000 10 H 2.540800 1.009393 3.355624 3.355605 0.000000 11 H 2.540886 3.355635 3.355641 1.009390 4.191616 12 H 5.066530 3.355611 1.009391 3.355671 4.191602 11 12 11 H 0.000000 12 H 4.191639 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 5 0 1.212042 -0.796158 0.000005 2 1 0 2.211974 -1.452924 0.000056 3 5 0 0.083476 1.447714 0.000051 4 1 0 0.152276 2.642072 0.000309 5 5 0 -1.295526 -0.651576 -0.000045 6 1 0 -2.364260 -1.189184 -0.000215 7 7 0 -0.081167 -1.408282 0.000054 8 7 0 1.260227 0.633855 -0.000073 9 7 0 -1.179056 0.774442 -0.000007 10 1 0 -0.139268 -2.416001 0.000166 11 1 0 -2.022699 1.328639 0.000000 12 1 0 2.161991 1.087388 -0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2663262 5.2661417 2.6331170 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 197.7035377659 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984344 0.000000 0.000000 0.176260 Ang= 20.30 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684594224 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 5 0.000500986 0.000820309 -0.000001311 2 1 -0.000258967 -0.000442993 0.000001717 3 5 0.000465628 -0.000857597 -0.000005735 4 1 -0.000255768 0.000447688 0.000006818 5 5 -0.000965815 0.000025870 0.000004618 6 1 0.000514772 -0.000002155 -0.000004409 7 7 0.000535832 -0.000978495 -0.000001109 8 7 -0.001122874 0.000023112 0.000001752 9 7 0.000585550 0.000966629 -0.000000428 10 1 -0.000101379 0.000177595 0.000003292 11 1 -0.000103231 -0.000178053 -0.000000449 12 1 0.000205266 -0.000001910 -0.000004757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122874 RMS 0.000456845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515591 RMS 0.000210616 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= -2.03D-04 DEPred=-1.72D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2660D-01 Trust test= 1.18D+00 RLast= 4.22D-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 --- 0.16810 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26617 0.42283 0.42300 0.46441 0.46460 Eigenvalues --- 0.46467 0.47156 0.47688 0.47688 0.49236 RFO step: Lambda=-4.68621935D-06 EMin= 2.28419712D-02 Quartic linear search produced a step of 0.13897. Iteration 1 RMS(Cart)= 0.00067968 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26074 -0.00051 -0.00049 -0.00158 -0.00207 2.25867 R2 2.70375 -0.00021 0.00065 -0.00084 -0.00019 2.70356 R3 2.70387 -0.00023 0.00061 -0.00087 -0.00026 2.70361 R4 2.26075 -0.00052 -0.00050 -0.00158 -0.00208 2.25867 R5 2.70377 -0.00021 0.00065 -0.00085 -0.00020 2.70357 R6 2.70388 -0.00024 0.00062 -0.00089 -0.00026 2.70362 R7 2.26074 -0.00051 -0.00049 -0.00158 -0.00208 2.25867 R8 2.70388 -0.00024 0.00063 -0.00089 -0.00027 2.70361 R9 2.70376 -0.00021 0.00064 -0.00083 -0.00019 2.70357 R10 1.90748 0.00020 0.00040 0.00018 0.00057 1.90805 R11 1.90747 0.00021 0.00040 0.00018 0.00058 1.90805 R12 1.90747 0.00021 0.00040 0.00018 0.00058 1.90805 A1 2.11835 0.00018 0.00093 0.00011 0.00105 2.11940 A2 2.11826 0.00018 0.00091 0.00017 0.00108 2.11934 A3 2.04657 -0.00036 -0.00184 -0.00028 -0.00213 2.04444 A4 2.11833 0.00018 0.00093 0.00014 0.00107 2.11941 A5 2.11825 0.00019 0.00092 0.00019 0.00110 2.11935 A6 2.04661 -0.00037 -0.00185 -0.00033 -0.00218 2.04443 A7 2.11827 0.00018 0.00092 0.00017 0.00109 2.11935 A8 2.11836 0.00018 0.00093 0.00013 0.00106 2.11942 A9 2.04656 -0.00036 -0.00185 -0.00030 -0.00215 2.04441 A10 2.14225 0.00036 0.00185 0.00028 0.00212 2.14437 A11 2.07048 -0.00018 -0.00092 -0.00014 -0.00107 2.06941 A12 2.07046 -0.00018 -0.00092 -0.00013 -0.00105 2.06941 A13 2.14219 0.00036 0.00185 0.00031 0.00215 2.14434 A14 2.07048 -0.00018 -0.00092 -0.00014 -0.00106 2.06941 A15 2.07052 -0.00018 -0.00093 -0.00016 -0.00109 2.06943 A16 2.14220 0.00037 0.00185 0.00032 0.00218 2.14438 A17 2.07047 -0.00018 -0.00093 -0.00016 -0.00108 2.06938 A18 2.07052 -0.00018 -0.00093 -0.00017 -0.00109 2.06943 D1 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D2 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D3 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00003 D4 -3.14153 0.00000 -0.00001 -0.00003 -0.00005 -3.14158 D5 -3.14144 0.00000 -0.00003 -0.00005 -0.00009 -3.14153 D6 0.00011 0.00000 -0.00004 -0.00004 -0.00008 0.00003 D7 0.00013 0.00000 -0.00003 -0.00003 -0.00006 0.00007 D8 -3.14151 0.00000 -0.00004 -0.00002 -0.00005 -3.14156 D9 3.14127 0.00000 0.00006 0.00014 0.00020 3.14147 D10 -0.00027 0.00000 0.00006 0.00013 0.00019 -0.00008 D11 -0.00021 0.00000 0.00005 0.00005 0.00010 -0.00011 D12 3.14143 0.00000 0.00006 0.00004 0.00009 3.14152 D13 -3.14137 0.00000 -0.00003 -0.00012 -0.00015 -3.14152 D14 0.00020 0.00000 -0.00003 -0.00011 -0.00014 0.00006 D15 0.00011 0.00000 -0.00003 -0.00002 -0.00005 0.00006 D16 -3.14150 0.00000 -0.00003 -0.00001 -0.00004 -3.14155 D17 3.14138 0.00000 0.00004 0.00009 0.00013 3.14151 D18 -0.00021 0.00000 0.00004 0.00010 0.00014 -0.00008 D19 -0.00015 0.00000 0.00004 0.00004 0.00008 -0.00007 D20 3.14144 0.00000 0.00004 0.00006 0.00009 3.14153 D21 -3.14147 0.00000 -0.00001 -0.00007 -0.00008 -3.14155 D22 0.00014 0.00000 -0.00001 -0.00008 -0.00009 0.00005 D23 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00002 D24 -3.14151 0.00000 -0.00001 -0.00003 -0.00004 -3.14155 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.001977 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-5.460060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.374763 4.385753 -0.001188 2 1 0 1.972377 5.420859 -0.001687 3 5 0 1.374849 1.872791 0.000252 4 1 0 1.972459 0.837682 0.000885 5 5 0 -0.801502 3.129212 -0.000859 6 1 0 -1.996736 3.129222 -0.001028 7 7 0 -0.055451 4.349980 -0.001470 8 7 0 2.058982 3.129283 -0.000281 9 7 0 -0.055399 1.908501 -0.000018 10 1 0 -0.560319 5.224391 -0.002123 11 1 0 -0.560203 1.034053 0.000389 12 1 0 3.068678 3.129322 -0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195236 0.000000 3 B 2.512962 3.598032 0.000000 4 H 3.598062 4.583178 1.195236 0.000000 5 B 2.512971 3.598062 2.512986 3.598051 0.000000 6 H 3.598038 4.583171 3.598083 4.583194 1.195234 7 N 1.430661 2.293222 2.860459 4.055695 1.430688 8 N 1.430689 2.293212 1.430669 2.293235 2.860484 9 N 2.860444 4.055680 1.430693 2.293221 1.430666 10 H 2.108994 2.540305 3.870155 5.065391 2.109015 11 H 3.870140 5.065375 2.109005 2.540264 2.109008 12 H 2.109020 2.540279 2.109011 2.540337 3.870180 6 7 8 9 10 6 H 0.000000 7 N 2.293216 0.000000 8 N 4.055718 2.441501 0.000000 9 N 2.293240 2.441480 2.441499 0.000000 10 H 2.540281 1.009696 3.354134 3.354113 0.000000 11 H 2.540346 3.354124 3.354120 1.009696 4.190338 12 H 5.065414 3.354129 1.009695 3.354141 4.190338 11 12 11 H 0.000000 12 H 4.190337 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 5 0 0.421513 -1.388274 0.000004 2 1 0 0.768794 -2.531945 0.000018 3 5 0 0.991534 1.059185 0.000030 4 1 0 1.808333 1.931784 0.000118 5 5 0 -1.413060 0.329098 -0.000023 6 1 0 -2.577150 0.600166 -0.000089 7 7 0 -0.963318 -1.029063 0.000025 8 7 0 1.372869 -0.319726 -0.000035 9 7 0 -0.409543 1.348784 -0.000004 10 1 0 -1.653346 -1.766185 0.000068 11 1 0 -0.702869 2.314934 -0.000001 12 1 0 2.356245 -0.548761 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2682209 5.2681280 2.6340872 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 197.7381365320 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940256 0.000000 0.000000 0.340469 Ang= -39.81 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599515 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 5 0.000014245 -0.000006639 0.000000834 2 1 -0.000026693 -0.000041840 0.000000227 3 5 -0.000002648 -0.000000524 0.000000744 4 1 -0.000023853 0.000044541 0.000001700 5 5 0.000011990 0.000009497 0.000000902 6 1 0.000049529 -0.000002788 -0.000001407 7 7 0.000031387 -0.000099993 -0.000000469 8 7 -0.000116932 0.000001866 -0.000001039 9 7 0.000064703 0.000095094 -0.000000823 10 1 -0.000002471 0.000004860 0.000001286 11 1 -0.000005526 -0.000004683 -0.000000180 12 1 0.000006270 0.000000609 -0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116932 RMS 0.000035742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088833 RMS 0.000029677 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= -5.29D-06 DEPred=-5.46D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-03 DXNew= 8.4853D-01 2.2469D-02 Trust test= 9.69D-01 RLast= 7.49D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02284 0.02285 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16726 0.22000 0.22002 0.25973 0.26185 Eigenvalues --- 0.26185 0.42283 0.42299 0.45717 0.46440 Eigenvalues --- 0.46458 0.46468 0.47330 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.59654132D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07160 -0.07160 Iteration 1 RMS(Cart)= 0.00011213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25867 -0.00005 -0.00015 -0.00005 -0.00020 2.25847 R2 2.70356 -0.00007 -0.00001 -0.00012 -0.00014 2.70342 R3 2.70361 -0.00008 -0.00002 -0.00015 -0.00017 2.70344 R4 2.25867 -0.00005 -0.00015 -0.00006 -0.00021 2.25846 R5 2.70357 -0.00008 -0.00001 -0.00016 -0.00017 2.70340 R6 2.70362 -0.00008 -0.00002 -0.00016 -0.00018 2.70344 R7 2.25867 -0.00005 -0.00015 -0.00005 -0.00020 2.25846 R8 2.70361 -0.00009 -0.00002 -0.00017 -0.00019 2.70342 R9 2.70357 -0.00008 -0.00001 -0.00015 -0.00016 2.70340 R10 1.90805 0.00001 0.00004 -0.00002 0.00002 1.90807 R11 1.90805 0.00001 0.00004 -0.00002 0.00002 1.90807 R12 1.90805 0.00001 0.00004 -0.00002 0.00002 1.90807 A1 2.11940 0.00001 0.00007 -0.00004 0.00004 2.11943 A2 2.11934 0.00001 0.00008 -0.00002 0.00005 2.11940 A3 2.04444 -0.00002 -0.00015 0.00006 -0.00009 2.04436 A4 2.11941 0.00001 0.00008 -0.00003 0.00005 2.11946 A5 2.11935 0.00001 0.00008 -0.00002 0.00006 2.11941 A6 2.04443 -0.00002 -0.00016 0.00005 -0.00011 2.04432 A7 2.11935 0.00001 0.00008 -0.00003 0.00005 2.11940 A8 2.11942 0.00000 0.00008 -0.00005 0.00002 2.11945 A9 2.04441 -0.00001 -0.00015 0.00008 -0.00008 2.04434 A10 2.14437 0.00001 0.00015 -0.00008 0.00007 2.14444 A11 2.06941 -0.00001 -0.00008 0.00004 -0.00004 2.06937 A12 2.06941 0.00000 -0.00008 0.00005 -0.00003 2.06938 A13 2.14434 0.00002 0.00015 -0.00005 0.00011 2.14445 A14 2.06941 -0.00001 -0.00008 0.00003 -0.00005 2.06936 A15 2.06943 -0.00001 -0.00008 0.00002 -0.00005 2.06937 A16 2.14438 0.00002 0.00016 -0.00005 0.00010 2.14448 A17 2.06938 -0.00001 -0.00008 0.00005 -0.00003 2.06935 A18 2.06943 -0.00001 -0.00008 0.00001 -0.00007 2.06936 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D3 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 -3.14153 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D6 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D7 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D8 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14159 D9 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D10 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00004 D11 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00004 D12 3.14152 0.00000 0.00001 0.00004 0.00005 3.14157 D13 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D14 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D15 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D16 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D17 3.14151 0.00000 0.00001 0.00004 0.00005 3.14155 D18 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00003 D19 -0.00007 0.00000 0.00001 0.00003 0.00004 -0.00003 D20 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D21 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D22 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00003 D23 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D24 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-6.258680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1952 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4307 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4307 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1952 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.4307 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.4307 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.1952 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4307 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.4307 -DE/DX = -0.0001 ! ! R10 R(7,10) 1.0097 -DE/DX = 0.0 ! ! R11 R(8,12) 1.0097 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4326 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4294 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.138 -DE/DX = 0.0 ! ! A4 A(4,3,8) 121.4331 -DE/DX = 0.0 ! ! A5 A(4,3,9) 121.4298 -DE/DX = 0.0 ! ! A6 A(8,3,9) 117.1371 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.43 -DE/DX = 0.0 ! ! A8 A(6,5,9) 121.4339 -DE/DX = 0.0 ! ! A9 A(7,5,9) 117.1361 -DE/DX = 0.0 ! ! A10 A(1,7,5) 122.8632 -DE/DX = 0.0 ! ! A11 A(1,7,10) 118.5686 -DE/DX = 0.0 ! ! A12 A(5,7,10) 118.5682 -DE/DX = 0.0 ! ! A13 A(1,8,3) 122.8618 -DE/DX = 0.0 ! ! A14 A(1,8,12) 118.5686 -DE/DX = 0.0 ! ! A15 A(3,8,12) 118.5696 -DE/DX = 0.0 ! ! A16 A(3,9,5) 122.8637 -DE/DX = 0.0 ! ! A17 A(3,9,11) 118.5669 -DE/DX = 0.0 ! ! A18 A(5,9,11) 118.5695 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) -179.9985 -DE/DX = 0.0 ! ! D2 D(2,1,7,10) 0.0011 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 0.0015 -DE/DX = 0.0 ! ! D4 D(8,1,7,10) -179.999 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -179.9961 -DE/DX = 0.0 ! ! D6 D(2,1,8,12) 0.0015 -DE/DX = 0.0 ! ! D7 D(7,1,8,3) 0.0039 -DE/DX = 0.0 ! ! D8 D(7,1,8,12) -179.9984 -DE/DX = 0.0 ! ! D9 D(4,3,8,1) 179.9931 -DE/DX = 0.0 ! ! D10 D(4,3,8,12) -0.0046 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0063 -DE/DX = 0.0 ! ! D12 D(9,3,8,12) 179.996 -DE/DX = 0.0 ! ! D13 D(4,3,9,5) -179.9959 -DE/DX = 0.0 ! ! D14 D(4,3,9,11) 0.0032 -DE/DX = 0.0 ! ! D15 D(8,3,9,5) 0.0035 -DE/DX = 0.0 ! ! D16 D(8,3,9,11) -179.9974 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) 179.9952 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -0.0043 -DE/DX = 0.0 ! ! D19 D(9,5,7,1) -0.004 -DE/DX = 0.0 ! ! D20 D(9,5,7,10) 179.9964 -DE/DX = 0.0 ! ! D21 D(6,5,9,3) -179.9978 -DE/DX = 0.0 ! ! D22 D(6,5,9,11) 0.0031 -DE/DX = 0.0 ! ! D23 D(7,5,9,3) 0.0014 -DE/DX = 0.0 ! ! D24 D(7,5,9,11) -179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.374763 4.385753 -0.001188 2 1 0 1.972377 5.420859 -0.001687 3 5 0 1.374849 1.872791 0.000252 4 1 0 1.972459 0.837682 0.000885 5 5 0 -0.801502 3.129212 -0.000859 6 1 0 -1.996736 3.129222 -0.001028 7 7 0 -0.055451 4.349980 -0.001470 8 7 0 2.058982 3.129283 -0.000281 9 7 0 -0.055399 1.908501 -0.000018 10 1 0 -0.560319 5.224391 -0.002123 11 1 0 -0.560203 1.034053 0.000389 12 1 0 3.068678 3.129322 -0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195236 0.000000 3 B 2.512962 3.598032 0.000000 4 H 3.598062 4.583178 1.195236 0.000000 5 B 2.512971 3.598062 2.512986 3.598051 0.000000 6 H 3.598038 4.583171 3.598083 4.583194 1.195234 7 N 1.430661 2.293222 2.860459 4.055695 1.430688 8 N 1.430689 2.293212 1.430669 2.293235 2.860484 9 N 2.860444 4.055680 1.430693 2.293221 1.430666 10 H 2.108994 2.540305 3.870155 5.065391 2.109015 11 H 3.870140 5.065375 2.109005 2.540264 2.109008 12 H 2.109020 2.540279 2.109011 2.540337 3.870180 6 7 8 9 10 6 H 0.000000 7 N 2.293216 0.000000 8 N 4.055718 2.441501 0.000000 9 N 2.293240 2.441480 2.441499 0.000000 10 H 2.540281 1.009696 3.354134 3.354113 0.000000 11 H 2.540346 3.354124 3.354120 1.009696 4.190338 12 H 5.065414 3.354129 1.009695 3.354141 4.190338 11 12 11 H 0.000000 12 H 4.190337 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 5 0 0.421513 -1.388274 0.000004 2 1 0 0.768794 -2.531945 0.000018 3 5 0 0.991534 1.059185 0.000030 4 1 0 1.808333 1.931784 0.000118 5 5 0 -1.413060 0.329098 -0.000023 6 1 0 -2.577150 0.600166 -0.000089 7 7 0 -0.963318 -1.029063 0.000025 8 7 0 1.372869 -0.319726 -0.000035 9 7 0 -0.409543 1.348784 -0.000004 10 1 0 -1.653346 -1.766185 0.000068 11 1 0 -0.702869 2.314934 -0.000001 12 1 0 2.356245 -0.548761 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2682209 5.2681280 2.6340872 ********************************************************************** 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 -- -14.31549 -14.31549 -14.31549 -6.74685 -6.74684 Alpha occ. eigenvalues -- -6.74684 -0.88853 -0.83516 -0.83515 -0.55136 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43405 -0.43405 -0.43200 Alpha occ. eigenvalues -- -0.38643 -0.36132 -0.31991 -0.31990 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02421 0.02421 0.08950 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12492 0.16895 0.19639 0.19639 0.24255 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28687 0.34553 0.34554 Alpha virt. eigenvalues -- 0.42102 0.45508 0.45508 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55304 0.55304 0.63672 0.67006 Alpha virt. eigenvalues -- 0.76387 0.76389 0.79015 0.79015 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88491 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02089 1.07206 1.07206 1.09345 Alpha virt. eigenvalues -- 1.11083 1.12894 1.20963 1.20964 1.24709 Alpha virt. eigenvalues -- 1.24709 1.30845 1.30846 1.31023 1.42162 Alpha virt. eigenvalues -- 1.42163 1.49844 1.66263 1.74469 1.74469 Alpha virt. eigenvalues -- 1.80259 1.80260 1.84799 1.84799 1.91400 Alpha virt. eigenvalues -- 1.93266 1.93267 1.98893 2.14865 2.14866 Alpha virt. eigenvalues -- 2.29923 2.32497 2.33067 2.33068 2.34711 Alpha virt. eigenvalues -- 2.34711 2.35657 2.37690 2.37691 2.44104 Alpha virt. eigenvalues -- 2.47244 2.49595 2.49596 2.59833 2.59833 Alpha virt. eigenvalues -- 2.71104 2.71105 2.73520 2.90029 2.90029 Alpha virt. eigenvalues -- 2.90107 3.11325 3.14789 3.14789 3.15213 Alpha virt. eigenvalues -- 3.44194 3.44195 3.56577 3.62916 3.62917 Alpha virt. eigenvalues -- 4.02021 4.16623 4.16624 4.31279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477683 0.383118 -0.009015 0.002907 -0.009013 0.002908 2 H 0.383118 0.779641 0.002908 -0.000098 0.002907 -0.000098 3 B -0.009015 0.002908 3.477696 0.383119 -0.009019 0.002907 4 H 0.002907 -0.000098 0.383119 0.779635 0.002908 -0.000098 5 B -0.009013 0.002907 -0.009019 0.002908 3.477672 0.383117 6 H 0.002908 -0.000098 0.002907 -0.000098 0.383117 0.779632 7 N 0.460163 -0.037326 -0.017040 -0.000061 0.460141 -0.037328 8 N 0.460134 -0.037329 0.460158 -0.037324 -0.017038 -0.000061 9 N -0.017040 -0.000061 0.460140 -0.037327 0.460148 -0.037325 10 H -0.030042 -0.003443 0.000832 0.000008 -0.030039 -0.003442 11 H 0.000831 0.000008 -0.030040 -0.003443 -0.030039 -0.003442 12 H -0.030039 -0.003442 -0.030042 -0.003442 0.000831 0.000008 7 8 9 10 11 12 1 B 0.460163 0.460134 -0.017040 -0.030042 0.000831 -0.030039 2 H -0.037326 -0.037329 -0.000061 -0.003443 0.000008 -0.003442 3 B -0.017040 0.460158 0.460140 0.000832 -0.030040 -0.030042 4 H -0.000061 -0.037324 -0.037327 0.000008 -0.003443 -0.003442 5 B 0.460141 -0.017038 0.460148 -0.030039 -0.030039 0.000831 6 H -0.037328 -0.000061 -0.037325 -0.003442 -0.003442 0.000008 7 N 6.335019 -0.026607 -0.026609 0.356215 0.002240 0.002240 8 N -0.026607 6.335026 -0.026610 0.002240 0.002240 0.356214 9 N -0.026609 -0.026610 6.335047 0.002240 0.356213 0.002240 10 H 0.356215 0.002240 0.002240 0.455222 -0.000107 -0.000107 11 H 0.002240 0.002240 0.356213 -0.000107 0.455224 -0.000107 12 H 0.002240 0.356214 0.002240 -0.000107 -0.000107 0.455225 Mulliken charges: 1 1 B 0.307403 2 H -0.086784 3 B 0.307396 4 H -0.086783 5 B 0.307423 6 H -0.086777 7 N -0.471047 8 N -0.471042 9 N -0.471056 10 H 0.250424 11 H 0.250422 12 H 0.250422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220619 3 B 0.220613 5 B 0.220646 7 N -0.220623 8 N -0.220620 9 N -0.220634 Electronic spatial extent (au): = 476.2929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2464 YY= -33.2466 ZZ= -36.8226 XY= 0.0000 XZ= -0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1921 YY= 1.1919 ZZ= -2.3840 XY= 0.0000 XZ= -0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1388 YYY= 9.1270 ZZZ= 0.0000 XYY= -11.1387 XXY= -9.1270 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9125 YYYY= -303.9101 ZZZZ= -36.6074 XXXY= -0.0005 XXXZ= -0.0035 YYYX= 0.0003 YYYZ= -0.0010 ZZZX= -0.0007 ZZZY= -0.0002 XXYY= -101.3039 XXZZ= -61.7629 YYZZ= -61.7623 XXYZ= -0.0004 YYXZ= -0.0012 ZZXY= -0.0001 N-N= 1.977381365320D+02 E-N=-9.594770171871D+02 KE= 2.403787180981D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|MH4412|09 -Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||borazine opt||0,1|B,1.3747626852,4.3857526434,-0.0011880711|H ,1.9723767641,5.4208589977,-0.0016868755|B,1.3748485552,1.8727908026,0 .000251877|H,1.9724592246,0.8376818841,0.0008850809|B,-0.8015019362,3. 1292117729,-0.000858629|H,-1.9967361003,3.1292215888,-0.0010281653|N,- 0.0554505207,4.3499800861,-0.0014702684|N,2.0589822328,3.129283461,-0. 0002813322|N,-0.0553990569,1.9085009069,-0.0000181656|H,-0.560319211,5 .2243907219,-0.0021228355|H,-0.5602027862,1.0340534744,0.0003886253|H, 3.0686775892,3.1293223502,-0.0000418507||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-242.6845995|RMSD=9.301e-009|RMSF=3.574e-005|Dipole=-0.000014 7,0.,-0.0000055|Quadrupole=0.8862924,0.8861677,-1.7724602,-0.0000433,0 .0008077,-0.0017046|PG=C01 [X(B3H6N3)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:28:51 2015.