Entering Link 1 = C:\G09W\l1.exe PID= 532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\borazine opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.20139 0.38854 0.00045 H 1.29304 0.38834 0.00132 H 2.54075 2.54868 0.00063 H 1.29361 4.70926 -0.00126 H -1.20153 4.70932 -0.00263 H -2.44862 2.54901 -0.00086 B -0.65141 3.75703 -0.00168 B 1.44107 2.5486 0. B -0.65163 1.34085 0. N 0.74341 3.75711 -0.0012 N -1.34901 2.54883 -0.00068 N 0.74353 1.34085 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0997 estimate D2E/DX2 ! ! R4 R(4,10) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,11) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3948 estimate D2E/DX2 ! ! R8 R(7,11) 1.3951 estimate D2E/DX2 ! ! R9 R(8,10) 1.3954 estimate D2E/DX2 ! ! R10 R(8,12) 1.3947 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3952 estimate D2E/DX2 ! ! A1 A(5,7,10) 120.0113 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.984 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0047 estimate D2E/DX2 ! ! A4 A(3,8,10) 119.993 estimate D2E/DX2 ! ! A5 A(3,8,12) 120.0128 estimate D2E/DX2 ! ! A6 A(10,8,12) 119.9942 estimate D2E/DX2 ! ! A7 A(1,9,11) 120.0043 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9972 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9985 estimate D2E/DX2 ! ! A10 A(4,10,7) 120.0249 estimate D2E/DX2 ! ! A11 A(4,10,8) 119.9811 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.994 estimate D2E/DX2 ! ! A13 A(6,11,7) 119.992 estimate D2E/DX2 ! ! A14 A(6,11,9) 120.008 estimate D2E/DX2 ! ! A15 A(7,11,9) 120.0 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0106 estimate D2E/DX2 ! ! A17 A(2,12,9) 119.9808 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0311 estimate D2E/DX2 ! ! D2 D(5,7,10,8) -179.9995 estimate D2E/DX2 ! ! D3 D(11,7,10,4) -179.9563 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0131 estimate D2E/DX2 ! ! D5 D(5,7,11,6) 0.0007 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 179.975 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 179.9881 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0376 estimate D2E/DX2 ! ! D9 D(3,8,10,4) -0.0151 estimate D2E/DX2 ! ! D10 D(3,8,10,7) -179.9846 estimate D2E/DX2 ! ! D11 D(12,8,10,4) -179.9964 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0341 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.041 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9619 estimate D2E/DX2 ! ! D15 D(10,8,12,2) -179.9777 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0568 estimate D2E/DX2 ! ! D17 D(1,9,11,6) -0.0056 estimate D2E/DX2 ! ! D18 D(1,9,11,7) -179.9798 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 179.9892 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0149 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.052 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.9729 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 179.9532 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 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 -1.201388 0.388535 0.000450 2 1 0 1.293039 0.388339 0.001315 3 1 0 2.540749 2.548683 0.000634 4 1 0 1.293615 4.709255 -0.001258 5 1 0 -1.201532 4.709315 -0.002631 6 1 0 -2.448615 2.549011 -0.000862 7 5 0 -0.651410 3.757034 -0.001678 8 5 0 1.441069 2.548603 0.000000 9 5 0 -0.651629 1.340852 0.000000 10 7 0 0.743415 3.757112 -0.001199 11 7 0 -1.349011 2.548828 -0.000682 12 7 0 0.743531 1.340852 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 3.413102 3.889601 3.413209 2.165606 1.099761 8 B 3.412986 2.165330 1.099680 2.165678 3.413506 9 B 1.099610 2.165414 3.413229 3.889745 3.413055 10 N 3.889675 3.413316 2.165806 1.099680 2.165528 11 N 2.165331 3.412938 3.889760 3.413344 2.165516 12 N 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 B 2.165471 0.000000 8 B 3.889684 2.416356 0.000000 9 B 2.165365 2.416183 2.416205 0.000000 10 N 3.412999 1.394825 1.395427 2.790065 0.000000 11 N 1.099604 1.395138 2.790080 1.394829 2.416236 12 N 3.413128 2.789946 1.394712 1.395160 2.416260 11 12 11 N 0.000000 12 N 2.416183 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 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 5 0 -1.098381 0.859973 -0.000207 8 5 0 1.294097 0.521114 0.000227 9 5 0 -0.195598 -1.381215 0.000010 10 7 0 0.195346 1.381325 -0.000070 11 7 0 -1.293898 -0.521397 0.000230 12 7 0 1.098468 -0.859810 -0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4998965763 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643827076 A.U. after 12 cycles Convg = 0.5698D-08 -V/T = 2.0076 ********************************************************************** 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 -- -14.31518 -14.31518 -14.31516 -6.72241 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89037 -0.82754 -0.82749 -0.53976 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36795 -0.31465 -0.31458 -0.27704 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05602 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18923 0.21994 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29746 0.31250 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42461 0.42467 0.42995 0.47724 0.48273 Alpha virt. eigenvalues -- 0.48275 0.58166 0.58172 0.68621 0.71746 Alpha virt. eigenvalues -- 0.78014 0.78014 0.79155 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80882 0.82751 0.89473 0.92625 0.92921 Alpha virt. eigenvalues -- 0.92923 1.02327 1.09151 1.09155 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29136 1.30194 1.31428 1.31432 1.45581 Alpha virt. eigenvalues -- 1.45589 1.51665 1.69797 1.78304 1.78313 Alpha virt. eigenvalues -- 1.88301 1.88310 1.88337 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01129 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29464 2.34590 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40599 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54062 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77341 2.77349 2.91698 2.93562 Alpha virt. eigenvalues -- 2.93575 3.16904 3.16906 3.17971 3.21030 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61408 3.61417 3.64332 Alpha virt. eigenvalues -- 4.11382 4.19283 4.19290 4.26971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798125 -0.005332 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005332 0.470705 -0.005338 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005338 0.798078 -0.005326 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005326 0.470679 -0.005331 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005331 0.798201 -0.005329 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005329 0.470673 7 B 0.004380 0.001016 0.004378 -0.029166 0.380280 -0.029157 8 B 0.004380 -0.029180 0.380294 -0.029155 0.004378 0.001016 9 B 0.380287 -0.029165 0.004376 0.001017 0.004384 -0.029181 10 N -0.000057 0.002080 -0.045348 0.342385 -0.045345 0.002077 11 N -0.045344 0.002078 -0.000057 0.002079 -0.045392 0.342416 12 N -0.045359 0.342396 -0.045322 0.002077 -0.000057 0.002080 7 8 9 10 11 12 1 H 0.004380 0.004380 0.380287 -0.000057 -0.045344 -0.045359 2 H 0.001016 -0.029180 -0.029165 0.002080 0.002078 0.342396 3 H 0.004378 0.380294 0.004376 -0.045348 -0.000057 -0.045322 4 H -0.029166 -0.029155 0.001017 0.342385 0.002079 0.002077 5 H 0.380280 0.004378 0.004384 -0.045345 -0.045392 -0.000057 6 H -0.029157 0.001016 -0.029181 0.002077 0.342416 0.002080 7 B 3.484235 -0.011215 -0.011238 0.479375 0.479065 -0.022885 8 B -0.011215 3.484354 -0.011236 0.479009 -0.022891 0.479429 9 B -0.011238 -0.011236 3.484366 -0.022886 0.479395 0.479091 10 N 0.479375 0.479009 -0.022886 6.287180 -0.020927 -0.020949 11 N 0.479065 -0.022891 0.479395 -0.020927 6.286928 -0.020940 12 N -0.022885 0.479429 0.479091 -0.020949 -0.020940 6.286725 Mulliken atomic charges: 1 1 H -0.085316 2 H 0.250911 3 H -0.085309 4 H 0.250913 5 H -0.085361 6 H 0.250914 7 B 0.270932 8 B 0.270816 9 B 0.270791 10 N -0.436594 11 N -0.436411 12 N -0.436286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185571 8 B 0.185508 9 B 0.185474 10 N -0.185681 11 N -0.185497 12 N -0.185375 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0012 Z= 0.0014 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3466 YY= -32.3460 ZZ= -36.4059 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 1.3535 ZZ= -2.7064 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5150 YYY= 14.5108 ZZZ= 0.0006 XYY= 6.5205 XXY= -14.5166 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0015 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6151 YYYY= -278.5812 ZZZZ= -35.7176 XXXY= 0.0076 XXXZ= -0.0090 YYYX= 0.0067 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8653 XXZZ= -58.7366 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674883263088D+02 KE= 2.408025740045D+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 -0.029334878 -0.050842593 0.000030572 2 1 -0.031056527 0.053861760 -0.000089252 3 1 0.058644400 0.000003452 0.000043426 4 1 -0.031151933 -0.053838995 -0.000006860 5 1 -0.029297084 0.050751752 -0.000051455 6 1 0.062167183 -0.000007133 0.000006334 7 5 0.002105002 -0.003942876 0.000026804 8 5 -0.004519899 0.000399970 -0.000038154 9 5 0.002376367 0.003867811 -0.000009995 10 7 0.035672935 0.060983124 0.000003017 11 7 -0.070751417 0.000157280 -0.000024872 12 7 0.035145853 -0.061393553 0.000110435 ------------------------------------------------------------------- Cartesian Forces: Max 0.070751417 RMS 0.032050765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062201921 RMS 0.023179926 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 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91459643D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846179 RMS(Int)= 0.00021393 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18373 R2 2.07805 -0.06217 0.00000 -0.11204 -0.11204 1.96600 R3 2.07809 0.05864 0.00000 0.10569 0.10569 2.18378 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96599 R5 2.07825 0.05860 0.00000 0.10563 0.10563 2.18388 R6 2.07795 -0.06217 0.00000 -0.11201 -0.11201 1.96594 R7 2.63584 0.03145 0.00000 0.04312 0.04312 2.67896 R8 2.63643 0.03127 0.00000 0.04292 0.04292 2.67935 R9 2.63697 0.03105 0.00000 0.04265 0.04265 2.67963 R10 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R11 2.63584 0.03143 0.00000 0.04311 0.04311 2.67895 R12 2.63647 0.03128 0.00000 0.04294 0.04294 2.67941 A1 2.09459 0.00575 0.00000 0.01454 0.01454 2.10914 A2 2.09411 0.00579 0.00000 0.01468 0.01468 2.10879 A3 2.09448 -0.01153 0.00000 -0.02922 -0.02922 2.06526 A4 2.09427 0.00579 0.00000 0.01468 0.01468 2.10896 A5 2.09462 0.00579 0.00000 0.01467 0.01467 2.10929 A6 2.09429 -0.01158 0.00000 -0.02935 -0.02935 2.06494 A7 2.09447 0.00581 0.00000 0.01470 0.01470 2.10917 A8 2.09435 0.00578 0.00000 0.01462 0.01462 2.10897 A9 2.09437 -0.01159 0.00000 -0.02932 -0.02932 2.06505 A10 2.09483 -0.00583 0.00000 -0.01478 -0.01478 2.08005 A11 2.09407 -0.00576 0.00000 -0.01455 -0.01455 2.07951 A12 2.09429 0.01159 0.00000 0.02933 0.02933 2.12362 A13 2.09426 -0.00577 0.00000 -0.01462 -0.01462 2.07964 A14 2.09453 -0.00576 0.00000 -0.01459 -0.01459 2.07995 A15 2.09440 0.01153 0.00000 0.02921 0.02921 2.12360 A16 2.09458 -0.00581 0.00000 -0.01472 -0.01472 2.07986 A17 2.09406 -0.00578 0.00000 -0.01463 -0.01463 2.07943 A18 2.09455 0.01159 0.00000 0.02935 0.02935 2.12390 D1 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D3 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D4 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D7 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D8 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00056 D9 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D10 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D11 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D13 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D14 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D15 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D16 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D18 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D20 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D21 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D22 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D23 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D24 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 Item Value Threshold Converged? Maximum Force 0.062202 0.000450 NO RMS Force 0.023180 0.000300 NO Maximum Displacement 0.171115 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246640 0.310047 0.000497 2 1 0 1.268695 0.430547 0.001267 3 1 0 2.631299 2.548777 0.000658 4 1 0 1.269215 4.667065 -0.001278 5 1 0 -1.246659 4.787668 -0.002670 6 1 0 -2.400017 2.549079 -0.000909 7 5 0 -0.668688 3.786918 -0.001667 8 5 0 1.475691 2.548701 0.000002 9 5 0 -0.668956 1.310869 0.000024 10 7 0 0.748805 3.766221 -0.001186 11 7 0 -1.359689 2.548848 -0.000707 12 7 0 0.748776 1.331681 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518220 0.000000 3 H 4.477759 2.518647 0.000000 4 H 5.031216 4.236518 2.518417 0.000000 5 H 4.477622 5.031055 4.477857 2.518763 0.000000 6 H 2.518639 4.236464 5.031316 4.236641 2.518237 7 B 3.524580 3.875395 3.524616 2.128410 1.155660 8 B 3.524579 2.128244 1.155609 2.128403 3.524793 9 B 1.155580 2.128253 3.524784 3.875637 3.524468 10 N 3.990857 3.375945 2.241864 1.040359 2.241703 11 N 2.241653 3.375737 3.990988 3.376090 2.241672 12 N 2.241745 1.040365 2.241700 3.375744 3.990691 6 7 8 9 10 6 H 0.000000 7 B 2.128320 0.000000 8 B 3.875708 2.476196 0.000000 9 B 2.128317 2.476049 2.476235 0.000000 10 N 3.375873 1.417645 1.417998 2.835278 0.000000 11 N 1.040328 1.417851 2.835380 1.417639 2.434696 12 N 3.375938 2.835031 1.417584 1.417885 2.434540 11 12 11 N 0.000000 12 N 2.434568 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 -1.817627 -1.838335 0.000021 2 1 0 0.646183 -2.358982 0.000224 3 1 0 2.500954 -0.655042 0.000560 4 1 0 1.719933 1.739207 0.000260 5 1 0 -0.683319 2.493228 -0.000418 6 1 0 -2.366161 0.619846 0.000273 7 5 0 -0.377725 1.378705 -0.000171 8 5 0 1.383023 -0.362362 0.000197 9 5 0 -1.005247 -1.016506 0.000011 10 7 0 0.988286 0.999585 -0.000064 11 7 0 -1.359827 0.356074 0.000210 12 7 0 0.371510 -1.355531 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540211 5.3532675 2.6768222 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1088960070 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678849917 A.U. after 13 cycles Convg = 0.3178D-08 -V/T = 2.0089 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 -0.010551503 -0.018281695 0.000013823 2 1 -0.012727004 0.022101804 -0.000045587 3 1 0.021088522 -0.000009170 0.000017738 4 1 -0.012784625 -0.022082079 -0.000007809 5 1 -0.010530792 0.018246414 -0.000016752 6 1 0.025486595 -0.000010062 0.000002621 7 5 0.000664903 -0.001260485 0.000018043 8 5 -0.001552287 0.000215923 -0.000030864 9 5 0.000797929 0.001235340 -0.000009274 10 7 0.013659102 0.023222412 0.000010015 11 7 -0.026924008 0.000092712 -0.000022719 12 7 0.013373168 -0.023471115 0.000070764 ------------------------------------------------------------------- Cartesian Forces: Max 0.026924008 RMS 0.012329239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025515960 RMS 0.008762190 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= -3.50D-02 DEPred=-3.52D-02 R= 9.95D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.95D-01 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 --- 0.22000 0.22000 0.22177 0.32676 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46468 0.46950 RFO step: Lambda=-1.63033759D-04 EMin= 2.28422165D-02 Quartic linear search produced a step of 0.59073. Iteration 1 RMS(Cart)= 0.02846869 RMS(Int)= 0.00006969 Iteration 2 RMS(Cart)= 0.00007551 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18373 0.02111 0.06248 -0.00516 0.05732 2.24105 R2 1.96600 -0.02550 -0.06619 -0.00937 -0.07556 1.89045 R3 2.18378 0.02109 0.06243 -0.00516 0.05728 2.24106 R4 1.96599 -0.02552 -0.06622 -0.00938 -0.07560 1.89040 R5 2.18388 0.02107 0.06240 -0.00518 0.05722 2.24110 R6 1.96594 -0.02549 -0.06617 -0.00930 -0.07547 1.89047 R7 2.67896 0.01065 0.02547 -0.00407 0.02141 2.70037 R8 2.67935 0.01059 0.02535 -0.00404 0.02132 2.70067 R9 2.67963 0.01046 0.02520 -0.00420 0.02100 2.70062 R10 2.67884 0.01071 0.02553 -0.00395 0.02158 2.70043 R11 2.67895 0.01067 0.02546 -0.00395 0.02151 2.70047 R12 2.67941 0.01056 0.02537 -0.00415 0.02122 2.70063 A1 2.10914 0.00227 0.00859 0.00058 0.00917 2.11831 A2 2.10879 0.00228 0.00867 0.00052 0.00919 2.11798 A3 2.06526 -0.00455 -0.01726 -0.00110 -0.01836 2.04690 A4 2.10896 0.00226 0.00867 0.00039 0.00906 2.11802 A5 2.10929 0.00224 0.00866 0.00022 0.00888 2.11817 A6 2.06494 -0.00450 -0.01734 -0.00060 -0.01794 2.04700 A7 2.10917 0.00229 0.00868 0.00051 0.00919 2.11837 A8 2.10897 0.00228 0.00864 0.00055 0.00919 2.11815 A9 2.06505 -0.00457 -0.01732 -0.00106 -0.01838 2.04666 A10 2.08005 -0.00229 -0.00873 -0.00053 -0.00926 2.07079 A11 2.07951 -0.00224 -0.00860 -0.00029 -0.00888 2.07063 A12 2.12362 0.00454 0.01733 0.00081 0.01814 2.14176 A13 2.07964 -0.00228 -0.00864 -0.00052 -0.00916 2.07047 A14 2.07995 -0.00229 -0.00862 -0.00068 -0.00930 2.07065 A15 2.12360 0.00456 0.01725 0.00121 0.01846 2.14207 A16 2.07986 -0.00228 -0.00869 -0.00055 -0.00924 2.07062 A17 2.07943 -0.00224 -0.00864 -0.00019 -0.00884 2.07059 A18 2.12390 0.00452 0.01734 0.00074 0.01808 2.14198 D1 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D2 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D3 -3.14093 -0.00001 -0.00006 -0.00034 -0.00040 -3.14133 D4 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D5 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D6 3.14117 0.00000 0.00001 0.00014 0.00016 3.14133 D7 3.14144 0.00001 0.00003 0.00015 0.00018 -3.14156 D8 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00018 D9 -0.00021 0.00001 0.00003 0.00018 0.00022 0.00001 D10 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D11 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D12 0.00053 -0.00001 -0.00004 -0.00022 -0.00026 0.00027 D13 0.00062 -0.00001 -0.00005 -0.00033 -0.00038 0.00024 D14 3.14096 0.00000 0.00002 0.00021 0.00024 3.14120 D15 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14135 D16 -0.00088 0.00001 0.00007 0.00041 0.00048 -0.00040 D17 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D18 -3.14128 0.00000 -0.00003 -0.00018 -0.00021 -3.14150 D19 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D20 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00005 D21 -0.00083 0.00001 0.00005 0.00035 0.00039 -0.00043 D22 -3.14116 0.00000 -0.00003 -0.00020 -0.00022 -3.14139 D23 3.14085 0.00001 0.00004 0.00031 0.00035 3.14120 D24 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00025 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.092176 0.001800 NO RMS Displacement 0.028495 0.001200 NO Predicted change in Energy=-5.938688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.271211 0.267528 0.000549 2 1 0 1.250596 0.462214 0.001243 3 1 0 2.680077 2.548761 0.000551 4 1 0 1.250910 4.635469 -0.001383 5 1 0 -1.271102 4.830136 -0.002539 6 1 0 -2.363366 2.549086 -0.001132 7 5 0 -0.677979 3.803171 -0.001545 8 5 0 1.494158 2.548783 -0.000045 9 5 0 -0.678288 1.294578 0.000060 10 7 0 0.750592 3.769218 -0.001124 11 7 0 -1.362974 2.548897 -0.000827 12 7 0 0.750419 1.328578 0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529311 0.000000 3 H 4.562532 2.529247 0.000000 4 H 5.043808 4.173255 2.529203 0.000000 5 H 4.562609 5.043582 4.562509 2.529514 0.000000 6 H 2.529489 4.173220 5.043443 4.173246 2.529077 7 B 3.585066 3.857642 3.584701 2.100793 1.185940 8 B 3.584884 2.100736 1.185918 2.100816 3.584863 9 B 1.185912 2.100816 3.584912 3.857896 3.584914 10 N 4.043454 3.344590 2.283074 1.000355 2.283155 11 N 2.283214 3.344398 4.043050 3.344573 2.283089 12 N 2.283158 1.000382 2.283074 3.344552 4.043200 6 7 8 9 10 6 H 0.000000 7 B 2.100776 0.000000 8 B 3.857524 2.508320 0.000000 9 B 2.100781 2.508594 2.508497 0.000000 10 N 3.344466 1.428974 1.429109 2.857541 0.000000 11 N 1.000392 1.429133 2.857132 1.429025 2.440562 12 N 3.344443 2.857260 1.429003 1.429112 2.440641 11 12 11 N 0.000000 12 N 2.440412 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 -2.587780 0.492904 0.000028 2 1 0 -1.573894 -1.824303 0.000132 3 1 0 0.866897 -2.487347 0.000334 4 1 0 2.366923 -0.450981 0.000099 5 1 0 1.720629 1.994576 -0.000226 6 1 0 -0.792834 2.275174 0.000071 7 5 0 0.946113 1.096478 -0.000037 8 5 0 0.476576 -1.367503 0.000071 9 5 0 -1.422800 0.271072 0.000009 10 7 0 1.384262 -0.263666 -0.000039 11 7 0 -0.463736 1.330463 0.000095 12 7 0 -0.920439 -1.066834 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2865585 5.2855252 2.6430209 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1755963914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 58756 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684235568 A.U. after 12 cycles Convg = 0.9887D-08 -V/T = 2.0092 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 -0.002246773 -0.003877150 0.000003763 2 1 0.004249335 -0.007364818 -0.000001099 3 1 0.004483228 -0.000005640 0.000000179 4 1 0.004250558 0.007383059 -0.000006527 5 1 -0.002228065 0.003877457 0.000001898 6 1 -0.008497201 -0.000009236 -0.000001369 7 5 0.001249020 -0.002196818 -0.000005438 8 5 -0.002452909 0.000044589 -0.000006000 9 5 0.001319054 0.002203321 -0.000006555 10 7 -0.003918725 -0.006897363 0.000011055 11 7 0.007863122 0.000032775 -0.000004207 12 7 -0.004070643 0.006809824 0.000014301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497201 RMS 0.003666511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008519195 RMS 0.002310210 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.39D-03 DEPred=-5.94D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4236D-01 Trust test= 9.07D-01 RLast= 1.81D-01 DXMaxT set to 5.42D-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 --- 0.21830 0.22000 0.22000 0.29910 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43401 0.46084 0.46441 0.46462 0.46468 RFO step: Lambda=-6.79992165D-04 EMin= 2.28421959D-02 Quartic linear search produced a step of -0.07216. Iteration 1 RMS(Cart)= 0.00724998 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24105 0.00448 -0.00414 0.01987 0.01573 2.25678 R2 1.89045 0.00850 0.00545 0.01404 0.01950 1.90994 R3 2.24106 0.00448 -0.00413 0.01987 0.01574 2.25680 R4 1.89040 0.00852 0.00545 0.01409 0.01954 1.90994 R5 2.24110 0.00447 -0.00413 0.01984 0.01571 2.25681 R6 1.89047 0.00850 0.00545 0.01404 0.01948 1.90995 R7 2.70037 0.00132 -0.00154 0.00541 0.00386 2.70423 R8 2.70067 0.00128 -0.00154 0.00531 0.00377 2.70444 R9 2.70062 0.00127 -0.00152 0.00527 0.00376 2.70438 R10 2.70043 0.00134 -0.00156 0.00548 0.00392 2.70434 R11 2.70047 0.00128 -0.00155 0.00534 0.00379 2.70425 R12 2.70063 0.00124 -0.00153 0.00523 0.00370 2.70432 A1 2.11831 0.00015 -0.00066 0.00187 0.00121 2.11951 A2 2.11798 0.00016 -0.00066 0.00189 0.00123 2.11921 A3 2.04690 -0.00031 0.00132 -0.00376 -0.00243 2.04447 A4 2.11802 0.00018 -0.00065 0.00197 0.00131 2.11933 A5 2.11817 0.00019 -0.00064 0.00198 0.00134 2.11951 A6 2.04700 -0.00037 0.00129 -0.00395 -0.00266 2.04434 A7 2.11837 0.00015 -0.00066 0.00189 0.00122 2.11959 A8 2.11815 0.00015 -0.00066 0.00187 0.00121 2.11937 A9 2.04666 -0.00031 0.00133 -0.00376 -0.00244 2.04423 A10 2.07079 -0.00019 0.00067 -0.00206 -0.00139 2.06940 A11 2.07063 -0.00015 0.00064 -0.00180 -0.00116 2.06947 A12 2.14176 0.00034 -0.00131 0.00386 0.00255 2.14432 A13 2.07047 -0.00013 0.00066 -0.00175 -0.00109 2.06939 A14 2.07065 -0.00017 0.00067 -0.00197 -0.00129 2.06935 A15 2.14207 0.00030 -0.00133 0.00371 0.00238 2.14445 A16 2.07062 -0.00018 0.00067 -0.00200 -0.00133 2.06929 A17 2.07059 -0.00017 0.00064 -0.00190 -0.00126 2.06933 A18 2.14198 0.00035 -0.00130 0.00390 0.00259 2.14457 D1 0.00035 0.00000 0.00001 -0.00021 -0.00019 0.00015 D2 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D3 -3.14133 0.00000 0.00003 -0.00017 -0.00014 -3.14148 D4 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D5 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D6 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D7 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D8 -0.00018 0.00000 -0.00003 0.00013 0.00010 -0.00008 D9 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D10 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00027 0.00000 0.00002 -0.00015 -0.00013 0.00013 D13 0.00024 0.00000 0.00003 -0.00018 -0.00015 0.00009 D14 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D15 -3.14135 0.00000 0.00001 -0.00014 -0.00013 -3.14148 D16 -0.00040 0.00000 -0.00003 0.00024 0.00020 -0.00020 D17 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D18 -3.14150 0.00000 0.00002 -0.00008 -0.00007 -3.14157 D19 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D20 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D21 -0.00043 0.00001 -0.00003 0.00027 0.00024 -0.00019 D22 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D23 3.14120 0.00000 -0.00003 0.00024 0.00021 3.14141 D24 0.00025 0.00000 0.00002 -0.00014 -0.00012 0.00012 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.021644 0.001800 NO RMS Displacement 0.007249 0.001200 NO Predicted change in Energy=-3.741419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.276864 0.257735 0.000568 2 1 0 1.256129 0.452517 0.001241 3 1 0 2.691530 2.548759 0.000476 4 1 0 1.256454 4.645232 -0.001428 5 1 0 -1.276716 4.839935 -0.002458 6 1 0 -2.374648 2.549004 -0.001220 7 5 0 -0.679483 3.805745 -0.001541 8 5 0 1.497284 2.548793 -0.000036 9 5 0 -0.679807 1.292010 0.000070 10 7 0 0.751089 3.769954 -0.001089 11 7 0 -1.363947 2.548909 -0.000894 12 7 0 0.750812 1.327826 0.000402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540472 0.000000 3 H 4.582242 2.540591 0.000000 4 H 5.066344 4.192716 2.540599 0.000000 5 H 4.582201 5.066039 4.582191 2.540642 0.000000 6 H 2.540678 4.192590 5.066179 4.192742 2.540438 7 B 3.597950 3.871787 3.597742 2.110116 1.194252 8 B 3.597894 2.110102 1.194246 2.110227 3.597834 9 B 1.194237 2.110118 3.597962 3.872107 3.597788 10 N 4.055648 3.355661 2.292735 1.010696 2.292783 11 N 2.292829 3.355543 4.055478 3.355753 2.292686 12 N 2.292720 1.010699 2.292829 3.355721 4.055340 6 7 8 9 10 6 H 0.000000 7 B 2.110210 0.000000 8 B 3.871932 2.513611 0.000000 9 B 2.110100 2.513736 2.513808 0.000000 10 N 3.355734 1.431019 1.431098 2.861411 0.000000 11 N 1.010701 1.431128 2.861231 1.431029 2.442198 12 N 3.355559 2.861088 1.431077 1.431067 2.442129 11 12 11 N 0.000000 12 N 2.441977 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 -2.608378 -0.442299 0.000030 2 1 0 -0.842902 -2.269069 0.000057 3 1 0 1.687138 -2.037758 0.000183 4 1 0 2.386673 0.404638 0.000041 5 1 0 0.921079 2.479944 -0.000097 6 1 0 -1.543693 1.864537 0.000026 7 5 0 0.505404 1.360367 -0.000016 8 5 0 0.925519 -1.117888 0.000033 9 5 0 -1.430965 -0.242550 0.000005 10 7 0 1.390202 0.235667 -0.000021 11 7 0 -0.899178 1.086001 0.000044 12 7 0 -0.490983 -1.321617 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2660506 5.2651573 2.6328020 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6874952816 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684579906 A.U. after 13 cycles Convg = 0.3878D-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 -0.000212507 -0.000346710 0.000000466 2 1 -0.000446054 0.000766993 -0.000004622 3 1 0.000402843 -0.000007755 -0.000001761 4 1 -0.000436541 -0.000778199 -0.000001252 5 1 -0.000191903 0.000353318 0.000002042 6 1 0.000890269 0.000002790 0.000001364 7 5 0.000265424 -0.000581526 -0.000003280 8 5 -0.000766140 0.000040555 -0.000001156 9 5 0.000376889 0.000615717 -0.000002427 10 7 0.000246047 0.000366905 0.000003806 11 7 -0.000397475 -0.000017602 -0.000003667 12 7 0.000269148 -0.000414487 0.000010487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890269 RMS 0.000371993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000892210 RMS 0.000262995 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.44D-04 DEPred=-3.74D-04 R= 9.20D-01 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.1214D-01 1.3507D-01 Trust test= 9.20D-01 RLast= 4.50D-02 DXMaxT set to 5.42D-01 ITU= 1 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 --- 0.21546 0.22000 0.22005 0.27675 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46329 0.46442 0.46462 0.46467 0.49081 RFO step: Lambda=-6.00318620D-06 EMin= 2.28421671D-02 Quartic linear search produced a step of -0.05483. Iteration 1 RMS(Cart)= 0.00071166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25678 0.00041 -0.00086 0.00217 0.00130 2.25808 R2 1.90994 -0.00089 -0.00107 -0.00076 -0.00183 1.90812 R3 2.25680 0.00040 -0.00086 0.00216 0.00129 2.25809 R4 1.90994 -0.00089 -0.00107 -0.00077 -0.00184 1.90810 R5 2.25681 0.00040 -0.00086 0.00215 0.00129 2.25810 R6 1.90995 -0.00089 -0.00107 -0.00077 -0.00184 1.90811 R7 2.70423 -0.00035 -0.00021 -0.00049 -0.00070 2.70353 R8 2.70444 -0.00038 -0.00021 -0.00056 -0.00077 2.70367 R9 2.70438 -0.00039 -0.00021 -0.00058 -0.00079 2.70359 R10 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 R11 2.70425 -0.00036 -0.00021 -0.00053 -0.00074 2.70352 R12 2.70432 -0.00038 -0.00020 -0.00057 -0.00078 2.70355 A1 2.11951 0.00003 -0.00007 0.00014 0.00008 2.11959 A2 2.11921 0.00006 -0.00007 0.00034 0.00027 2.11948 A3 2.04447 -0.00009 0.00013 -0.00049 -0.00035 2.04411 A4 2.11933 0.00002 -0.00007 0.00016 0.00009 2.11942 A5 2.11951 -0.00001 -0.00007 0.00000 -0.00007 2.11944 A6 2.04434 -0.00001 0.00015 -0.00016 -0.00001 2.04433 A7 2.11959 0.00000 -0.00007 0.00003 -0.00004 2.11955 A8 2.11937 0.00003 -0.00007 0.00023 0.00016 2.11953 A9 2.04423 -0.00004 0.00013 -0.00026 -0.00012 2.04411 A10 2.06940 -0.00001 0.00008 -0.00009 -0.00002 2.06938 A11 2.06947 -0.00004 0.00006 -0.00025 -0.00018 2.06928 A12 2.14432 0.00005 -0.00014 0.00034 0.00020 2.14452 A13 2.06939 -0.00004 0.00006 -0.00025 -0.00019 2.06920 A14 2.06935 -0.00003 0.00007 -0.00019 -0.00012 2.06923 A15 2.14445 0.00008 -0.00013 0.00044 0.00031 2.14475 A16 2.06929 0.00000 0.00007 -0.00003 0.00004 2.06933 A17 2.06933 -0.00001 0.00007 -0.00010 -0.00003 2.06930 A18 2.14457 0.00001 -0.00014 0.00013 -0.00002 2.14455 D1 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00008 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D3 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 3.14148 0.00000 -0.00001 0.00006 0.00006 3.14154 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D9 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D10 -3.14144 0.00000 0.00001 -0.00008 -0.00007 -3.14151 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00009 D13 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D14 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14147 D15 -3.14148 0.00000 0.00001 -0.00006 -0.00006 -3.14154 D16 -0.00020 0.00000 -0.00001 0.00008 0.00006 -0.00013 D17 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D19 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D20 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D21 -0.00019 0.00000 -0.00001 0.00010 0.00008 -0.00011 D22 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D23 3.14141 0.00000 -0.00001 0.00009 0.00008 3.14149 D24 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-4.107956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.277087 0.257493 0.000564 2 1 0 1.255492 0.453681 0.001238 3 1 0 2.691778 2.548744 0.000436 4 1 0 1.255773 4.643935 -0.001437 5 1 0 -1.276921 4.840351 -0.002432 6 1 0 -2.373130 2.548971 -0.001241 7 5 0 -0.679405 3.805535 -0.001548 8 5 0 1.496847 2.548804 -0.000022 9 5 0 -0.679556 1.292291 0.000074 10 7 0 0.750792 3.769561 -0.001074 11 7 0 -1.363401 2.548908 -0.000918 12 7 0 0.750651 1.328148 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190124 5.064908 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108979 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 4.055479 3.354071 2.292995 1.009721 2.293079 11 N 2.293040 3.353890 4.055179 3.353984 2.293075 12 N 2.293038 1.009731 2.292995 3.354042 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869977 2.513055 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 3.353912 1.430649 1.430681 2.860553 0.000000 11 N 1.009729 1.430722 2.860248 1.430640 2.441271 12 N 3.353866 2.860510 1.430667 1.430657 2.441414 11 12 11 N 0.000000 12 N 2.441203 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 -2.425572 1.057146 0.000021 2 1 0 -1.945969 -1.437334 0.000025 3 1 0 0.297255 -2.629035 0.000109 4 1 0 2.217765 -0.966632 0.000023 5 1 0 2.128264 1.572090 -0.000053 6 1 0 -0.271809 2.403802 0.000021 7 5 0 1.167166 0.862047 -0.000015 8 5 0 0.163006 -1.441670 0.000026 9 5 0 -1.330169 0.579711 0.000004 10 7 0 1.292172 -0.563130 -0.000013 11 7 0 -0.158379 1.400465 0.000028 12 7 0 -1.133786 -0.837403 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680008 2.6342207 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435850399 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=27462484. SCF Done: E(RB3LYP) = -242.684587264 A.U. after 10 cycles Convg = 0.3385D-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 -0.000048397 -0.000078808 0.000000171 2 1 -0.000007414 0.000025396 -0.000002105 3 1 0.000093278 -0.000004969 -0.000000555 4 1 -0.000020348 -0.000014276 -0.000000871 5 1 -0.000044059 0.000075479 0.000000608 6 1 0.000017012 0.000005205 0.000000561 7 5 0.000148937 -0.000212420 -0.000000134 8 5 -0.000169722 0.000011231 -0.000002432 9 5 0.000095031 0.000140722 -0.000001416 10 7 -0.000012138 0.000006785 0.000002300 11 7 -0.000028192 0.000060932 -0.000002590 12 7 -0.000023987 -0.000015278 0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212420 RMS 0.000066080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093278 RMS 0.000033410 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.36D-06 DEPred=-4.11D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 4.37D-03 DXNew= 9.1214D-01 1.3121D-02 Trust test= 1.79D+00 RLast= 4.37D-03 DXMaxT set to 5.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.21806 0.21999 0.22144 0.25880 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.41927 0.42285 Eigenvalues --- 0.43985 0.46443 0.46465 0.46469 0.49443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.10189888D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09057 -0.09057 Iteration 1 RMS(Cart)= 0.00009604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25808 0.00009 0.00012 0.00024 0.00036 2.25845 R2 1.90812 -0.00003 -0.00017 0.00007 -0.00009 1.90802 R3 2.25809 0.00009 0.00012 0.00025 0.00036 2.25846 R4 1.90810 -0.00002 -0.00017 0.00009 -0.00008 1.90802 R5 2.25810 0.00009 0.00012 0.00023 0.00034 2.25844 R6 1.90811 -0.00002 -0.00017 0.00010 -0.00006 1.90805 R7 2.70353 -0.00009 -0.00006 -0.00016 -0.00023 2.70331 R8 2.70367 -0.00009 -0.00007 -0.00014 -0.00021 2.70346 R9 2.70359 -0.00006 -0.00007 -0.00009 -0.00016 2.70344 R10 2.70357 -0.00004 -0.00007 -0.00002 -0.00009 2.70348 R11 2.70352 -0.00004 -0.00007 -0.00002 -0.00008 2.70343 R12 2.70355 -0.00005 -0.00007 -0.00004 -0.00011 2.70344 A1 2.11959 -0.00002 0.00001 -0.00009 -0.00008 2.11951 A2 2.11948 -0.00003 0.00002 -0.00019 -0.00016 2.11932 A3 2.04411 0.00006 -0.00003 0.00028 0.00025 2.04436 A4 2.11942 0.00000 0.00001 -0.00002 -0.00001 2.11940 A5 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A6 2.04433 0.00001 0.00000 0.00003 0.00003 2.04436 A7 2.11955 0.00000 0.00000 0.00000 -0.00001 2.11955 A8 2.11953 -0.00001 0.00001 -0.00006 -0.00004 2.11948 A9 2.04411 0.00001 -0.00001 0.00006 0.00005 2.04416 A10 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A11 2.06928 0.00003 -0.00002 0.00018 0.00016 2.06945 A12 2.14452 -0.00002 0.00002 -0.00015 -0.00013 2.14439 A13 2.06920 0.00002 -0.00002 0.00010 0.00009 2.06928 A14 2.06923 0.00002 -0.00001 0.00011 0.00009 2.06933 A15 2.14475 -0.00004 0.00003 -0.00021 -0.00018 2.14457 A16 2.06933 -0.00001 0.00000 -0.00007 -0.00006 2.06927 A17 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A18 2.14455 -0.00001 0.00000 -0.00002 -0.00002 2.14454 D1 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D6 3.14154 0.00000 0.00001 0.00003 0.00003 3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 D13 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D14 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D15 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D16 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D19 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D22 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D23 3.14149 0.00000 0.00001 0.00005 0.00005 3.14154 D24 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.028631D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,11) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4307 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4436 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4373 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.119 -DE/DX = 0.0001 ! ! A4 A(3,8,10) 121.4337 -DE/DX = 0.0 ! ! A5 A(3,8,12) 121.4348 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1314 -DE/DX = 0.0 ! ! A7 A(1,9,11) 121.4414 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.4399 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1187 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.567 -DE/DX = 0.0 ! ! A11 A(4,10,8) 118.5613 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8717 -DE/DX = 0.0 ! ! A13 A(6,11,7) 118.5563 -DE/DX = 0.0 ! ! A14 A(6,11,9) 118.5584 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8853 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5639 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5622 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8739 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0043 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) -179.9997 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) -179.9957 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0003 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 179.9967 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) -179.9996 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0033 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) -179.9954 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) -179.9991 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.005 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0034 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 179.9928 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) -179.997 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0075 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) -0.0025 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) -179.9989 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9973 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0009 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0061 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) -179.9955 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 179.9942 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.277087 0.257493 0.000564 2 1 0 1.255492 0.453681 0.001238 3 1 0 2.691778 2.548744 0.000436 4 1 0 1.255773 4.643935 -0.001437 5 1 0 -1.276921 4.840351 -0.002432 6 1 0 -2.373130 2.548971 -0.001241 7 5 0 -0.679405 3.805535 -0.001548 8 5 0 1.496847 2.548804 -0.000022 9 5 0 -0.679556 1.292291 0.000074 10 7 0 0.750792 3.769561 -0.001074 11 7 0 -1.363401 2.548908 -0.000918 12 7 0 0.750651 1.328148 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190124 5.064908 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108979 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 4.055479 3.354071 2.292995 1.009721 2.293079 11 N 2.293040 3.353890 4.055179 3.353984 2.293075 12 N 2.293038 1.009731 2.292995 3.354042 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869977 2.513055 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 3.353912 1.430649 1.430681 2.860553 0.000000 11 N 1.009729 1.430722 2.860248 1.430640 2.441271 12 N 3.353866 2.860510 1.430667 1.430657 2.441414 11 12 11 N 0.000000 12 N 2.441203 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 -2.425572 1.057146 0.000021 2 1 0 -1.945969 -1.437334 0.000025 3 1 0 0.297255 -2.629035 0.000109 4 1 0 2.217765 -0.966632 0.000023 5 1 0 2.128264 1.572090 -0.000053 6 1 0 -0.271809 2.403802 0.000021 7 5 0 1.167166 0.862047 -0.000015 8 5 0 0.163006 -1.441670 0.000026 9 5 0 -1.330169 0.579711 0.000004 10 7 0 1.292172 -0.563130 -0.000013 11 7 0 -0.158379 1.400465 0.000028 12 7 0 -1.133786 -0.837403 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680008 2.6342207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 11 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 12 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.000062 -0.037317 -0.037319 2 H 0.000833 -0.030038 -0.030043 0.002241 0.002242 0.356190 3 H 0.002907 0.383126 0.002908 -0.037335 -0.000062 -0.037330 4 H -0.030033 -0.030044 0.000833 0.356187 0.002241 0.002240 5 H 0.383111 0.002907 0.002908 -0.037334 -0.037330 -0.000062 6 H -0.030033 0.000834 -0.030043 0.002242 0.356183 0.002242 7 B 3.477536 -0.009063 -0.009058 0.460142 0.460171 -0.017042 8 B -0.009063 3.477632 -0.009048 0.460174 -0.017054 0.460202 9 B -0.009058 -0.009048 3.477690 -0.017055 0.460213 0.460180 10 N 0.460142 0.460174 -0.017055 6.335191 -0.026604 -0.026597 11 N 0.460171 -0.017054 0.460213 -0.026604 6.335125 -0.026638 12 N -0.017042 0.460202 0.460180 -0.026597 -0.026638 6.335033 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307465 9 B 0.307386 10 N -0.471190 11 N -0.471170 12 N -0.471099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220911 8 B 0.220727 9 B 0.220663 10 N -0.220807 11 N -0.220785 12 N -0.220710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7693 YYY= 13.5775 ZZZ= 0.0000 XYY= -4.7684 XXY= -13.5789 XXZ= 0.0006 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435850399D+02 E-N=-9.594896073760D+02 KE= 2.403797625260D+02 1|1|UNPC-CHWS-LAP84|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|YC5410|25-Jan-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||Borazine optimisation||0,1 |H,-1.2770872781,0.257493286,0.0005639275|H,1.2554922598,0.453680695,0 .0012376727|H,2.6917776815,2.5487435863,0.0004355507|H,1.2557725819,4. 6439353914,-0.0014369276|H,-1.2769213235,4.8403505684,-0.0024324905|H, -2.3731296438,2.5489705179,-0.0012408432|B,-0.6794046789,3.8055354439, -0.0015477369|B,1.4968467173,2.548803677,-0.0000223423|B,-0.6795560469 ,1.2922910654,0.0000743136|N,0.7507915047,3.7695608147,-0.0010737047|N ,-1.3634007396,2.5489076676,-0.0009176623|N,0.7506513654,1.3281476062, 0.0004492431||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6845873|RMSD= 3.385e-009|RMSF=6.608e-005|Dipole=-0.0000414,0.000072,0.0000547|Quadru pole=0.8859968,0.887369,-1.7733658,-0.0000906,0.0009396,-0.001753|PG=C 01 [X(B3H6N3)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 01:14:12 2013.