Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66266/Gau-3693.inp -scrdir=/home/scan-user-1/run/66266/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3694. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2961281.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-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; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0.29524 2.47706 0.00001 H -1.99747 1.49437 0.00017 H -2.293 -0.98283 0.00048 H -0.29544 -2.4772 0.0003 H 1.99787 -1.49411 -0.00036 H 2.29285 0.98281 0.00041 N 0.16519 1.38517 0. N -1.28232 -0.54945 0.00016 N 1.11703 -0.83563 -0.00016 B -1.1171 0.83544 -0.0004 B 1.28213 0.54971 0.00028 B -0.16492 -1.3853 -0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0996 estimate D2E/DX2 ! ! R2 R(2,10) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0997 estimate D2E/DX2 ! ! R4 R(4,12) 1.0997 estimate D2E/DX2 ! ! R5 R(5,9) 1.0998 estimate D2E/DX2 ! ! R6 R(6,11) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3952 estimate D2E/DX2 ! ! R8 R(7,11) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3947 estimate D2E/DX2 ! ! R10 R(8,12) 1.3954 estimate D2E/DX2 ! ! R11 R(9,11) 1.3951 estimate D2E/DX2 ! ! R12 R(9,12) 1.3948 estimate D2E/DX2 ! ! A1 A(1,7,10) 119.9972 estimate D2E/DX2 ! ! A2 A(1,7,11) 120.0043 estimate D2E/DX2 ! ! A3 A(10,7,11) 119.9985 estimate D2E/DX2 ! ! A4 A(3,8,10) 120.0128 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.9931 estimate D2E/DX2 ! ! A6 A(10,8,12) 119.9942 estimate D2E/DX2 ! ! A7 A(5,9,11) 119.984 estimate D2E/DX2 ! ! A8 A(5,9,12) 120.0113 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0047 estimate D2E/DX2 ! ! A10 A(2,10,7) 119.9809 estimate D2E/DX2 ! ! A11 A(2,10,8) 120.0105 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0086 estimate D2E/DX2 ! ! A13 A(6,11,7) 120.008 estimate D2E/DX2 ! ! A14 A(6,11,9) 119.9919 estimate D2E/DX2 ! ! A15 A(7,11,9) 120.0 estimate D2E/DX2 ! ! A16 A(4,12,8) 119.9811 estimate D2E/DX2 ! ! A17 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.994 estimate D2E/DX2 ! ! D1 D(1,7,10,2) -0.052 estimate D2E/DX2 ! ! D2 D(1,7,10,8) -179.9729 estimate D2E/DX2 ! ! D3 D(11,7,10,2) 179.9532 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0323 estimate D2E/DX2 ! ! D5 D(1,7,11,6) -0.0056 estimate D2E/DX2 ! ! D6 D(1,7,11,9) -179.9798 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 179.9892 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0149 estimate D2E/DX2 ! ! D9 D(3,8,10,2) 0.041 estimate D2E/DX2 ! ! D10 D(3,8,10,7) 179.9619 estimate D2E/DX2 ! ! D11 D(12,8,10,2) -179.9777 estimate D2E/DX2 ! ! D12 D(12,8,10,7) -0.0568 estimate D2E/DX2 ! ! D13 D(3,8,12,4) -0.0151 estimate D2E/DX2 ! ! D14 D(3,8,12,9) -179.9846 estimate D2E/DX2 ! ! D15 D(10,8,12,4) -179.9964 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0341 estimate D2E/DX2 ! ! D17 D(5,9,11,6) 0.0008 estimate D2E/DX2 ! ! D18 D(5,9,11,7) 179.975 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 179.9881 estimate D2E/DX2 ! ! D20 D(12,9,11,7) -0.0377 estimate D2E/DX2 ! ! D21 D(5,9,12,4) 0.031 estimate D2E/DX2 ! ! D22 D(5,9,12,8) -179.9995 estimate D2E/DX2 ! ! D23 D(11,9,12,4) -179.9563 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.295237 2.477063 0.000011 2 1 0 -1.997466 1.494372 0.000166 3 1 0 -2.293001 -0.982829 0.000483 4 1 0 -0.295437 -2.477204 0.000300 5 1 0 1.997874 -1.494105 -0.000362 6 1 0 2.292849 0.982813 0.000408 7 7 0 0.165193 1.385170 0.000001 8 7 0 -1.282317 -0.549452 0.000162 9 7 0 1.117033 -0.835627 -0.000163 10 5 0 -1.117097 0.835440 -0.000396 11 5 0 1.282131 0.549708 0.000275 12 5 0 -0.164918 -1.385297 -0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494428 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989354 4.320916 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494642 4.320705 4.989366 4.320989 2.494420 7 N 1.099610 2.165414 3.413230 3.889745 3.413055 8 N 3.412985 2.165330 1.099681 2.165678 3.413506 9 N 3.413102 3.889601 3.413210 2.165605 1.099761 10 B 2.165552 1.099655 2.165376 3.413024 3.889707 11 B 2.165331 3.412938 3.889761 3.413344 2.165516 12 B 3.889674 3.413316 2.165807 1.099680 2.165527 6 7 8 9 10 6 H 0.000000 7 N 2.165366 0.000000 8 N 3.889685 2.416205 0.000000 9 N 2.165472 2.416183 2.416356 0.000000 10 B 3.413129 1.395160 1.394713 2.789947 0.000000 11 B 1.099605 1.394829 2.790080 1.395138 2.416183 12 B 3.412999 2.790065 1.395427 1.394825 2.416261 11 12 11 B 0.000000 12 B 2.416236 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 0.290933 2.477572 0.000011 2 1 0 -2.000059 1.490900 0.000166 3 1 0 -2.291290 -0.986811 0.000483 4 1 0 -0.291133 -2.477714 0.000300 5 1 0 2.000467 -1.490632 -0.000362 6 1 0 2.291138 0.986795 0.000408 7 7 0 0.162786 1.385455 0.000001 8 7 0 -1.281360 -0.551679 0.000162 9 7 0 1.118483 -0.833685 -0.000163 10 5 0 -1.118547 0.833498 -0.000396 11 5 0 1.281174 0.551935 0.000275 12 5 0 -0.162511 -1.385581 -0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035904 5.5032326 2.7517059 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 201.4996812861 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643812912 A.U. after 11 cycles Convg = 0.7371D-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 -- -14.31520 -14.31518 -14.31515 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82753 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52466 -0.52463 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36795 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03658 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31245 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42464 0.42993 0.47721 0.48273 Alpha virt. eigenvalues -- 0.48274 0.58168 0.58171 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78010 0.78014 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80886 0.82745 0.89473 0.92628 0.92922 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30194 1.31427 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51665 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88296 1.88311 1.88338 1.88348 1.94704 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01127 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28914 2.28920 2.29462 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54242 2.55868 2.55870 Alpha virt. eigenvalues -- 2.72623 2.77337 2.77344 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21033 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61417 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19283 4.19290 4.26965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005332 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005332 0.798187 -0.005339 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005339 0.470680 -0.005325 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005325 0.798094 -0.005335 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005335 0.470709 -0.005334 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005334 0.798136 7 N 0.342416 -0.045384 0.002080 -0.000056 0.002078 -0.045342 8 N 0.002078 -0.045349 0.342393 -0.045367 0.002079 -0.000056 9 N 0.002080 -0.000057 0.002076 -0.045315 0.342381 -0.045366 10 B -0.029156 0.380292 -0.029182 0.004381 0.001015 0.004380 11 B -0.029182 0.004385 0.001016 0.004374 -0.029163 0.380287 12 B 0.001016 0.004380 -0.029146 0.380282 -0.029175 0.004380 7 8 9 10 11 12 1 H 0.342416 0.002078 0.002080 -0.029156 -0.029182 0.001016 2 H -0.045384 -0.045349 -0.000057 0.380292 0.004385 0.004380 3 H 0.002080 0.342393 0.002076 -0.029182 0.001016 -0.029146 4 H -0.000056 -0.045367 -0.045315 0.004381 0.004374 0.380282 5 H 0.002078 0.002079 0.342381 0.001015 -0.029163 -0.029175 6 H -0.045342 -0.000056 -0.045366 0.004380 0.380287 0.004380 7 N 6.286823 -0.020930 -0.020950 0.479082 0.479387 -0.022881 8 N -0.020930 6.287008 -0.020945 0.479406 -0.022879 0.478999 9 N -0.020950 -0.020945 6.286837 -0.022876 0.479088 0.479382 10 B 0.479082 0.479406 -0.022876 3.484342 -0.011210 -0.011205 11 B 0.479387 -0.022879 0.479088 -0.011210 3.484380 -0.011207 12 B -0.022881 0.478999 0.479382 -0.011205 -0.011207 3.484302 Mulliken atomic charges: 1 1 H 0.250913 2 H -0.085356 3 H 0.250919 4 H -0.085305 5 H 0.250916 6 H -0.085319 7 N -0.436323 8 N -0.436437 9 N -0.436336 10 B 0.270731 11 B 0.270723 12 B 0.270872 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185410 8 N -0.185518 9 N -0.185419 10 B 0.185376 11 B 0.185404 12 B 0.185567 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= -0.0010 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3451 YY= -32.3460 ZZ= -36.4062 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3540 YY= 1.3531 ZZ= -2.7071 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4604 YYY= 14.9427 ZZZ= -0.0002 XYY= 5.4655 XXY= -14.9461 XXZ= 0.0006 XZZ= 0.0006 YZZ= 0.0002 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5833 YYYY= -278.5901 ZZZZ= -35.7186 XXXY= 0.0007 XXXZ= -0.0210 YYYX= 0.0052 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8657 XXZZ= -58.7373 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0002 N-N= 2.014996812861D+02 E-N=-9.674877758564D+02 KE= 2.408024985031D+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 -0.007353424 -0.061728384 0.000001952 2 1 -0.046983525 0.035147497 -0.000022277 3 1 0.057164984 0.024518383 -0.000024447 4 1 -0.006934622 -0.058233702 -0.000000744 5 1 -0.049855379 0.037247654 0.000019851 6 1 0.053959958 0.023125319 0.000022633 7 7 0.008219485 0.070219544 -0.000025645 8 7 -0.064771050 -0.028243046 -0.000026857 9 7 0.056783072 -0.042284069 -0.000018646 10 5 0.003680431 -0.002479566 0.000092376 11 5 -0.004120725 -0.001902551 -0.000046114 12 5 0.000210796 0.004612919 0.000027918 ------------------------------------------------------------------- Cartesian Forces: Max 0.070219544 RMS 0.032059018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062233002 RMS 0.023186912 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 0.33717 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=-6.91847054D-02 EMin= 2.28422093D-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)= 0.04846132 RMS(Int)= 0.00021394 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06216 0.00000 -0.11197 -0.11197 1.96599 R2 2.07805 0.05868 0.00000 0.10570 0.10570 2.18375 R3 2.07810 -0.06220 0.00000 -0.11206 -0.11206 1.96604 R4 2.07809 0.05865 0.00000 0.10565 0.10565 2.18375 R5 2.07825 -0.06223 0.00000 -0.11214 -0.11214 1.96610 R6 2.07795 0.05871 0.00000 0.10574 0.10574 2.18369 R7 2.63647 0.03127 0.00000 0.04291 0.04291 2.67938 R8 2.63584 0.03144 0.00000 0.04311 0.04311 2.67895 R9 2.63563 0.03153 0.00000 0.04320 0.04320 2.67883 R10 2.63698 0.03106 0.00000 0.04264 0.04264 2.67962 R11 2.63643 0.03129 0.00000 0.04293 0.04293 2.67936 R12 2.63584 0.03143 0.00000 0.04307 0.04307 2.67891 A1 2.09435 -0.00578 0.00000 -0.01465 -0.01465 2.07970 A2 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A3 2.09437 0.01156 0.00000 0.02929 0.02929 2.12366 A4 2.09462 -0.00581 0.00000 -0.01469 -0.01469 2.07992 A5 2.09427 -0.00579 0.00000 -0.01465 -0.01465 2.07962 A6 2.09429 0.01160 0.00000 0.02934 0.02934 2.12364 A7 2.09412 -0.00577 0.00000 -0.01458 -0.01458 2.07954 A8 2.09459 -0.00580 0.00000 -0.01470 -0.01470 2.07989 A9 2.09448 0.01157 0.00000 0.02928 0.02928 2.12376 A10 2.09406 0.00582 0.00000 0.01473 0.01473 2.10879 A11 2.09458 0.00579 0.00000 0.01463 0.01463 2.10921 A12 2.09455 -0.01160 0.00000 -0.02936 -0.02936 2.06519 A13 2.09454 0.00579 0.00000 0.01465 0.01465 2.10918 A14 2.09425 0.00579 0.00000 0.01466 0.01466 2.10891 A15 2.09440 -0.01158 0.00000 -0.02930 -0.02930 2.06509 A16 2.09407 0.00580 0.00000 0.01471 0.01471 2.10877 A17 2.09483 0.00574 0.00000 0.01454 0.01454 2.10937 A18 2.09429 -0.01154 0.00000 -0.02925 -0.02925 2.06504 D1 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D2 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D3 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D4 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D5 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D6 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D7 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D8 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D9 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D10 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D11 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D12 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00075 D13 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D14 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D15 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D16 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D17 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D18 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D19 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D20 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D21 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D22 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D23 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D24 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.062233 0.000015 NO RMS Force 0.023187 0.000010 NO Maximum Displacement 0.169746 0.000060 NO RMS Displacement 0.048535 0.000040 NO Predicted change in Energy=-3.522276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.289466 2.428785 -0.000004 2 1 0 -2.069980 1.548585 0.000158 3 1 0 -2.248169 -0.963725 0.000385 4 1 0 -0.306150 -2.567030 0.000272 5 1 0 1.958778 -1.464988 -0.000308 6 1 0 2.376093 1.018450 0.000355 7 7 0 0.166427 1.395730 0.000014 8 7 0 -1.291990 -0.553707 0.000158 9 7 0 1.125522 -0.841968 -0.000133 10 5 0 -1.144779 0.856205 -0.000278 11 5 0 1.313938 0.563313 0.000225 12 5 0 -0.169076 -1.419599 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518281 0.000000 3 H 4.236593 2.518622 0.000000 4 H 5.031195 4.477654 2.518337 0.000000 5 H 4.236516 5.031154 4.236704 2.518808 0.000000 6 H 2.518542 4.477567 5.031184 4.477733 2.518256 7 N 1.040356 2.241624 3.375989 3.990839 3.375830 8 N 3.375835 2.241628 1.040381 2.241729 3.376081 9 N 3.375917 3.990736 3.375887 2.241768 1.040418 10 B 2.128396 1.155590 2.128289 3.524462 3.875564 11 B 2.128269 3.524438 3.875623 3.524732 2.128338 12 B 3.875605 3.524705 2.128484 1.155590 2.128338 6 7 8 9 10 6 H 0.000000 7 N 2.241644 0.000000 8 N 3.990803 2.434601 0.000000 9 N 2.241670 2.434575 2.434637 0.000000 10 B 3.524608 1.417867 1.417576 2.835146 0.000000 11 B 1.155561 1.417639 2.835242 1.417856 2.476101 12 B 3.524481 2.835249 1.417993 1.417618 2.476141 11 12 11 B 0.000000 12 B 2.476141 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 1.350735 2.039189 -0.000020 2 1 0 -1.152504 2.314018 0.000142 3 1 0 -2.441412 0.150185 0.000369 4 1 0 -1.427812 -2.155164 0.000256 5 1 0 1.090765 -2.189343 -0.000324 6 1 0 2.580273 -0.158831 0.000339 7 7 0 0.776287 1.171808 -0.000002 8 7 0 -1.402987 0.086428 0.000142 9 7 0 0.626675 -1.258166 -0.000149 10 5 0 -0.637481 1.279542 -0.000294 11 5 0 1.426902 -0.087716 0.000209 12 5 0 -0.789395 -1.191934 -0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537537 5.3536404 2.6768486 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 199.1096768248 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678828424 A.U. after 12 cycles Convg = 0.6949D-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 -0.003015320 -0.025331931 0.000003549 2 1 -0.016909767 0.012638780 -0.000026894 3 1 0.023460280 0.010068003 -0.000009555 4 1 -0.002483224 -0.020958686 -0.000008993 5 1 -0.020472485 0.015289979 0.000011988 6 1 0.019414236 0.008324056 0.000011427 7 7 0.003105881 0.026775064 -0.000019810 8 7 -0.024685217 -0.010815097 -0.000032262 9 7 0.021707665 -0.016117707 -0.000004483 10 5 0.001207288 -0.000740897 0.000085635 11 5 -0.001319169 -0.000647369 -0.000038531 12 5 -0.000010169 0.001515804 0.000027930 ------------------------------------------------------------------- Cartesian Forces: Max 0.026775064 RMS 0.012341354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025552025 RMS 0.008773989 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= 9.94D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-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 0.22174 0.32670 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34813 0.42220 Eigenvalues --- 0.42237 0.46441 0.46461 0.46467 0.46941 RFO step: Lambda=-1.65308284D-04 EMin= 2.28422105D-02 Quartic linear search produced a step of 0.59666. Iteration 1 RMS(Cart)= 0.02877749 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06681 -0.00934 -0.07615 1.88984 R2 2.18375 0.02111 0.06307 -0.00523 0.05784 2.24159 R3 1.96604 -0.02553 -0.06686 -0.00936 -0.07623 1.88981 R4 2.18375 0.02111 0.06304 -0.00520 0.05784 2.24158 R5 1.96610 -0.02555 -0.06691 -0.00942 -0.07633 1.88978 R6 2.18369 0.02112 0.06309 -0.00522 0.05787 2.24156 R7 2.67938 0.01058 0.02560 -0.00417 0.02144 2.70082 R8 2.67895 0.01068 0.02572 -0.00404 0.02168 2.70063 R9 2.67883 0.01072 0.02578 -0.00402 0.02176 2.70059 R10 2.67962 0.01050 0.02544 -0.00419 0.02125 2.70087 R11 2.67936 0.01059 0.02562 -0.00415 0.02146 2.70082 R12 2.67891 0.01069 0.02570 -0.00401 0.02169 2.70060 A1 2.07970 -0.00228 -0.00874 -0.00052 -0.00926 2.07044 A2 2.07983 -0.00228 -0.00874 -0.00056 -0.00930 2.07053 A3 2.12366 0.00455 0.01748 0.00108 0.01856 2.14222 A4 2.07992 -0.00229 -0.00877 -0.00057 -0.00934 2.07059 A5 2.07962 -0.00228 -0.00874 -0.00048 -0.00922 2.07040 A6 2.12364 0.00457 0.01751 0.00105 0.01856 2.14220 A7 2.07954 -0.00226 -0.00870 -0.00043 -0.00913 2.07041 A8 2.07989 -0.00229 -0.00877 -0.00055 -0.00932 2.07057 A9 2.12376 0.00454 0.01747 0.00098 0.01845 2.14221 A10 2.10879 0.00230 0.00879 0.00063 0.00942 2.11820 A11 2.10921 0.00227 0.00873 0.00046 0.00919 2.11840 A12 2.06519 -0.00457 -0.01752 -0.00109 -0.01860 2.04658 A13 2.10918 0.00227 0.00874 0.00047 0.00921 2.11839 A14 2.10891 0.00228 0.00875 0.00056 0.00931 2.11822 A15 2.06509 -0.00456 -0.01749 -0.00103 -0.01851 2.04658 A16 2.10877 0.00229 0.00878 0.00062 0.00940 2.11818 A17 2.10937 0.00225 0.00868 0.00037 0.00905 2.11842 A18 2.06504 -0.00454 -0.01745 -0.00100 -0.01845 2.04659 D1 -0.00070 0.00002 0.00013 0.00062 0.00075 0.00005 D2 -3.14127 -0.00001 -0.00009 -0.00036 -0.00044 3.14148 D3 3.14098 0.00002 0.00012 0.00059 0.00071 -3.14149 D4 0.00041 -0.00001 -0.00009 -0.00039 -0.00047 -0.00006 D5 -0.00002 0.00001 0.00004 0.00018 0.00022 0.00020 D6 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D7 3.14148 0.00001 0.00005 0.00021 0.00026 -3.14144 D8 0.00022 0.00000 -0.00003 -0.00013 -0.00015 0.00007 D9 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00003 D10 3.14112 0.00002 0.00011 0.00050 0.00061 -3.14146 D11 -3.14132 -0.00001 -0.00007 -0.00030 -0.00037 3.14150 D12 -0.00075 0.00002 0.00014 0.00068 0.00082 0.00006 D13 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00009 D14 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D15 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D16 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D17 -0.00003 0.00000 -0.00003 -0.00009 -0.00011 -0.00015 D18 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D19 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D20 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D21 0.00043 -0.00001 -0.00007 -0.00035 -0.00041 0.00002 D22 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D23 -3.14098 -0.00001 -0.00009 -0.00048 -0.00058 -3.14156 D24 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00008 Item Value Threshold Converged? Maximum Force 0.025552 0.000015 NO RMS Force 0.008774 0.000010 NO Maximum Displacement 0.092796 0.000060 NO RMS Displacement 0.028805 0.000040 NO Predicted change in Energy=-5.959284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285115 2.392152 -0.000017 2 1 0 -2.109683 1.578202 0.000095 3 1 0 -2.214194 -0.949184 0.000093 4 1 0 -0.311922 -2.616135 0.000117 5 1 0 1.929119 -1.442949 -0.000087 6 1 0 2.421597 1.037956 0.000098 7 7 0 0.166802 1.399116 0.000068 8 7 0 -1.295075 -0.555094 0.000143 9 7 0 1.128288 -0.844013 -0.000002 10 5 0 -1.159897 0.867591 0.000163 11 5 0 1.331318 0.570705 0.000026 12 5 0 -0.171386 -1.438294 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529342 0.000000 3 H 4.172658 2.529546 0.000000 4 H 5.043748 4.563377 2.529301 0.000000 5 H 4.172619 5.043736 4.172631 2.529552 0.000000 6 H 2.529506 4.563372 5.043738 4.563389 2.529313 7 N 1.000059 2.283518 3.344197 4.043689 3.344113 8 N 3.344138 2.283536 1.000044 2.283524 3.344206 9 N 3.344205 4.043709 3.344136 2.283554 1.000027 10 B 2.100558 1.186197 2.100527 3.585444 3.857539 11 B 2.100526 3.585462 3.857554 3.585553 2.100516 12 B 3.857553 3.585561 2.100547 1.186196 2.100510 6 7 8 9 10 6 H 0.000000 7 N 2.283536 0.000000 8 N 4.043694 2.440496 0.000000 9 N 2.283519 2.440509 2.440525 0.000000 10 B 3.585544 1.429212 1.429092 2.857512 0.000000 11 B 1.186184 1.429112 2.857510 1.429213 2.508843 12 B 3.585440 2.857493 1.429238 1.429098 2.508837 11 12 11 B 0.000000 12 B 2.508824 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 -0.357229 2.382447 -0.000094 2 1 0 -2.451770 0.964537 0.000018 3 1 0 -1.884626 -1.500610 0.000015 4 1 0 0.390556 -2.605560 0.000039 5 1 0 2.241868 -0.881821 -0.000164 6 1 0 2.061181 1.641030 0.000021 7 7 0 -0.208895 1.393449 -0.000009 8 7 0 -1.102335 -0.877626 0.000065 9 7 0 1.311222 -0.515825 -0.000079 10 5 0 -1.347952 0.530201 0.000086 11 5 0 1.133151 0.902252 -0.000051 12 5 0 0.214815 -1.432455 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2855110 5.2854259 2.6427342 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 198.1677935239 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684237474 A.U. after 12 cycles Convg = 0.6240D-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 0.001046818 0.008759105 0.000003160 2 1 -0.003473464 0.002591642 0.000004450 3 1 -0.008123375 -0.003476344 0.000003547 4 1 -0.000505872 -0.004304034 0.000000045 5 1 0.007085671 -0.005306296 0.000002248 6 1 0.003986648 0.001713729 -0.000005041 7 7 -0.001000494 -0.008122918 0.000002515 8 7 0.007577169 0.003174302 0.000004454 9 7 -0.006557220 0.004953458 0.000002577 10 5 0.002063226 -0.001483588 -0.000016256 11 5 -0.002339495 -0.001049643 0.000004968 12 5 0.000240387 0.002550588 -0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759105 RMS 0.003772160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008852315 RMS 0.002357625 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= -5.41D-03 DEPred=-5.96D-03 R= 9.08D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4788D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-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 --- 0.21826 0.22000 0.22000 0.29907 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46102 0.46442 0.46462 0.46467 RFO step: Lambda=-6.83607146D-04 EMin= 2.28422059D-02 Quartic linear search produced a step of -0.07961. Iteration 1 RMS(Cart)= 0.00723377 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88984 0.00882 0.00606 0.01406 0.02012 1.90996 R2 2.24159 0.00433 -0.00460 0.01992 0.01531 2.25690 R3 1.88981 0.00884 0.00607 0.01409 0.02016 1.90997 R4 2.24158 0.00433 -0.00460 0.01992 0.01531 2.25690 R5 1.88978 0.00885 0.00608 0.01413 0.02021 1.90998 R6 2.24156 0.00434 -0.00461 0.01994 0.01533 2.25689 R7 2.70082 0.00120 -0.00171 0.00532 0.00362 2.70444 R8 2.70063 0.00123 -0.00173 0.00543 0.00370 2.70433 R9 2.70059 0.00125 -0.00173 0.00546 0.00372 2.70432 R10 2.70087 0.00117 -0.00169 0.00525 0.00356 2.70443 R11 2.70082 0.00119 -0.00171 0.00532 0.00361 2.70443 R12 2.70060 0.00123 -0.00173 0.00542 0.00370 2.70430 A1 2.07044 -0.00013 0.00074 -0.00187 -0.00114 2.06930 A2 2.07053 -0.00014 0.00074 -0.00190 -0.00116 2.06937 A3 2.14222 0.00027 -0.00148 0.00378 0.00230 2.14452 A4 2.07059 -0.00014 0.00074 -0.00194 -0.00120 2.06939 A5 2.07040 -0.00013 0.00073 -0.00187 -0.00113 2.06926 A6 2.14220 0.00028 -0.00148 0.00381 0.00233 2.14453 A7 2.07041 -0.00013 0.00073 -0.00185 -0.00112 2.06929 A8 2.07057 -0.00014 0.00074 -0.00193 -0.00118 2.06939 A9 2.14221 0.00027 -0.00147 0.00377 0.00231 2.14451 A10 2.11820 0.00015 -0.00075 0.00196 0.00121 2.11941 A11 2.11840 0.00013 -0.00073 0.00185 0.00112 2.11952 A12 2.04658 -0.00028 0.00148 -0.00381 -0.00233 2.04426 A13 2.11839 0.00013 -0.00073 0.00184 0.00111 2.11950 A14 2.11822 0.00014 -0.00074 0.00193 0.00119 2.11941 A15 2.04658 -0.00027 0.00147 -0.00377 -0.00230 2.04428 A16 2.11818 0.00015 -0.00075 0.00197 0.00122 2.11939 A17 2.11842 0.00013 -0.00072 0.00182 0.00109 2.11952 A18 2.04659 -0.00027 0.00147 -0.00378 -0.00231 2.04427 D1 0.00005 0.00000 -0.00006 0.00007 0.00001 0.00005 D2 3.14148 0.00000 0.00003 0.00004 0.00008 3.14156 D3 -3.14149 0.00000 -0.00006 0.00002 -0.00003 -3.14153 D4 -0.00006 0.00000 0.00004 0.00000 0.00004 -0.00002 D5 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D6 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D7 -3.14144 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D8 0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00001 D9 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00004 D10 -3.14146 0.00000 -0.00005 -0.00003 -0.00008 -3.14154 D11 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D12 0.00006 0.00000 -0.00007 0.00004 -0.00003 0.00004 D13 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00004 D14 3.14145 0.00000 0.00003 0.00007 0.00009 3.14154 D15 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D16 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D17 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D18 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D19 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D20 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D21 0.00002 0.00000 0.00003 -0.00007 -0.00003 -0.00001 D22 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D23 -3.14156 0.00000 0.00005 -0.00008 -0.00003 -3.14159 D24 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.008852 0.000015 NO RMS Force 0.002358 0.000010 NO Maximum Displacement 0.021712 0.000060 NO RMS Displacement 0.007233 0.000040 NO Predicted change in Energy=-3.845772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286499 2.403641 0.000038 2 1 0 -2.118501 1.584759 0.000109 3 1 0 -2.224830 -0.953727 0.000120 4 1 0 -0.313189 -2.627035 0.000093 5 1 0 1.938387 -1.449923 -0.000009 6 1 0 2.431679 1.042297 0.000036 7 7 0 0.166902 1.400036 0.000061 8 7 0 -1.295893 -0.555463 0.000119 9 7 0 1.129015 -0.844554 0.000016 10 5 0 -1.162190 0.869341 0.000132 11 5 0 1.333958 0.571820 0.000007 12 5 0 -0.171754 -1.441141 0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540589 0.000000 3 H 4.192696 2.540712 0.000000 4 H 5.066293 4.582397 2.540538 0.000000 5 H 4.192695 5.066323 4.192683 2.540706 0.000000 6 H 2.540680 4.582401 5.066280 4.582390 2.540570 7 N 1.010706 2.292856 3.355679 4.055588 3.355656 8 N 3.355631 2.292865 1.010712 2.292841 3.355686 9 N 3.355682 4.055603 3.355621 2.292856 1.010720 10 B 2.110160 1.194300 2.110161 3.597979 3.872023 11 B 2.110152 3.597988 3.871985 3.598022 2.110161 12 B 3.871995 3.598040 2.110141 1.194299 2.110159 6 7 8 9 10 6 H 0.000000 7 N 2.292857 0.000000 8 N 4.055568 2.442078 0.000000 9 N 2.292845 2.442099 2.442079 0.000000 10 B 3.598028 1.431126 1.431063 2.861303 0.000000 11 B 1.194295 1.431070 2.861273 1.431124 2.513816 12 B 3.597961 2.861289 1.431123 1.431054 2.513820 11 12 11 B 0.000000 12 B 2.513797 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 -1.811835 1.605240 -0.000030 2 1 0 -2.509548 -0.837666 0.000041 3 1 0 -0.484230 -2.371714 0.000051 4 1 0 1.980193 -1.754500 0.000024 5 1 0 2.296107 0.766488 -0.000077 6 1 0 0.529335 2.592143 -0.000033 7 7 0 -1.055314 0.935013 -0.000007 8 7 0 -0.282092 -1.381422 0.000050 9 7 0 1.337407 0.446412 -0.000052 10 5 0 -1.376679 -0.459565 0.000064 11 5 0 0.290346 1.422004 -0.000061 12 5 0 1.086328 -0.962443 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654869 5.2654008 2.6327219 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 197.6843533617 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684594022 A.U. after 12 cycles Convg = 0.3001D-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 -0.000102283 -0.000883374 0.000000989 2 1 -0.000298720 0.000220024 0.000002966 3 1 0.000819876 0.000357556 0.000001343 4 1 -0.000040838 -0.000369726 -0.000000012 5 1 -0.000724073 0.000537636 0.000000306 6 1 0.000342314 0.000149557 -0.000003372 7 7 0.000044584 0.000446172 0.000000315 8 7 -0.000415443 -0.000210286 0.000001963 9 7 0.000393835 -0.000248621 -0.000000192 10 5 0.000588946 -0.000409406 -0.000008957 11 5 -0.000658651 -0.000304709 0.000006511 12 5 0.000050452 0.000715178 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883374 RMS 0.000373045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000901845 RMS 0.000263432 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= -3.57D-04 DEPred=-3.85D-04 R= 9.27D-01 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2143D-01 1.3589D-01 Trust test= 9.27D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-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 --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46323 0.46442 0.46462 0.46467 0.49204 RFO step: Lambda=-5.52906500D-06 EMin= 2.28421989D-02 Quartic linear search produced a step of -0.05699. Iteration 1 RMS(Cart)= 0.00069603 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00089 -0.00115 -0.00066 -0.00180 1.90816 R2 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R5 1.90998 -0.00090 -0.00115 -0.00069 -0.00184 1.90815 R6 2.25689 0.00037 -0.00087 0.00208 0.00120 2.25809 R7 2.70444 -0.00040 -0.00021 -0.00060 -0.00081 2.70363 R8 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R9 2.70432 -0.00038 -0.00021 -0.00055 -0.00076 2.70356 R10 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70361 R11 2.70443 -0.00041 -0.00021 -0.00063 -0.00083 2.70360 R12 2.70430 -0.00037 -0.00021 -0.00053 -0.00074 2.70356 A1 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06926 A2 2.06937 -0.00002 0.00007 -0.00014 -0.00007 2.06930 A3 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14463 A4 2.06939 -0.00002 0.00007 -0.00014 -0.00007 2.06932 A5 2.06926 -0.00001 0.00006 -0.00008 -0.00001 2.06925 A6 2.14453 0.00003 -0.00013 0.00022 0.00008 2.14462 A7 2.06929 -0.00002 0.00006 -0.00011 -0.00004 2.06924 A8 2.06939 -0.00002 0.00007 -0.00014 -0.00007 2.06932 A9 2.14451 0.00004 -0.00013 0.00025 0.00012 2.14463 A10 2.11941 0.00002 -0.00007 0.00014 0.00007 2.11948 A11 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00009 2.04416 A13 2.11950 0.00001 -0.00006 0.00010 0.00003 2.11953 A14 2.11941 0.00002 -0.00007 0.00015 0.00008 2.11949 A15 2.04428 -0.00003 0.00013 -0.00025 -0.00012 2.04416 A16 2.11939 0.00002 -0.00007 0.00015 0.00008 2.11948 A17 2.11952 0.00001 -0.00006 0.00009 0.00002 2.11954 A18 2.04427 -0.00003 0.00013 -0.00024 -0.00010 2.04417 D1 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D2 3.14156 0.00000 0.00000 0.00006 0.00005 -3.14157 D3 -3.14153 0.00000 0.00000 -0.00009 -0.00008 3.14157 D4 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 D5 0.00010 0.00000 0.00001 -0.00009 -0.00009 0.00001 D6 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D7 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D10 -3.14154 0.00000 0.00000 -0.00008 -0.00007 3.14157 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D13 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D14 3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14159 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D16 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D17 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D19 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D20 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000902 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002670 0.000060 NO RMS Displacement 0.000696 0.000040 NO Predicted change in Energy=-4.037929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286351 2.402229 0.000052 2 1 0 -2.118700 1.584892 0.000119 3 1 0 -2.223550 -0.953154 0.000149 4 1 0 -0.313198 -2.627290 0.000091 5 1 0 1.937233 -1.449063 -0.000007 6 1 0 2.431911 1.042415 0.000023 7 7 0 0.166854 1.399572 0.000057 8 7 0 -1.295483 -0.555299 0.000113 9 7 0 1.128649 -0.844263 0.000019 10 5 0 -1.161871 0.869110 0.000083 11 5 0 1.333614 0.571663 0.000036 12 5 0 -0.171728 -1.440760 0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540140 0.000000 3 H 4.190250 2.540211 0.000000 4 H 5.065127 4.582828 2.540113 0.000000 5 H 4.190210 5.065124 4.190231 2.540208 0.000000 6 H 2.540181 4.582832 5.065137 4.582833 2.540112 7 N 1.009752 2.293055 3.354005 4.055375 3.353948 8 N 3.353978 2.293056 1.009751 2.293039 3.353993 9 N 3.353979 4.055376 3.353967 2.293056 1.009748 10 B 2.108981 1.194934 2.108983 3.597924 3.870190 11 B 2.108965 3.597932 3.870205 3.597956 2.108954 12 B 3.870193 3.597953 2.108964 1.194934 2.108978 6 7 8 9 10 6 H 0.000000 7 N 2.293043 0.000000 8 N 4.055386 2.441301 0.000000 9 N 2.293043 2.441280 2.441294 0.000000 10 B 3.597959 1.430699 1.430662 2.860442 0.000000 11 B 1.194932 1.430652 2.860454 1.430684 2.513150 12 B 3.597929 2.860441 1.430687 1.430660 2.513142 11 12 11 B 0.000000 12 B 2.513146 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 1.446870 1.938877 -0.000012 2 1 0 -1.045200 2.430709 0.000055 3 1 0 -2.402562 0.283562 0.000085 4 1 0 -1.582458 -2.120518 0.000027 5 1 0 0.955705 -2.222447 -0.000071 6 1 0 2.627655 -0.310183 -0.000041 7 7 0 0.842983 1.129606 -0.000007 8 7 0 -1.399769 0.165232 0.000049 9 7 0 0.556786 -1.294840 -0.000045 10 5 0 -0.573192 1.332950 0.000019 11 5 0 1.440964 -0.170080 -0.000028 12 5 0 -0.867774 -1.162867 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684393 5.2683700 2.6342023 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 197.7427106768 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=27633997. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 13977193 trying DSYEV. SCF Done: E(RB3LYP) = -242.684599443 A.U. after 11 cycles Convg = 0.4137D-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 -0.000002879 -0.000034995 0.000000180 2 1 -0.000068501 0.000049351 -0.000001078 3 1 0.000030780 0.000015247 -0.000000112 4 1 -0.000007736 -0.000084387 -0.000000592 5 1 -0.000027958 0.000015727 0.000000229 6 1 0.000078110 0.000034553 0.000000033 7 7 -0.000020190 0.000015426 -0.000000738 8 7 -0.000010921 -0.000016489 -0.000001818 9 7 0.000020955 0.000003232 0.000000695 10 5 0.000171632 -0.000107968 0.000003536 11 5 -0.000182010 -0.000089768 -0.000001504 12 5 0.000018719 0.000200071 0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200071 RMS 0.000064385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085405 RMS 0.000033035 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= -5.42D-06 DEPred=-4.04D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 4.27D-03 DXNew= 9.2143D-01 1.2796D-02 Trust test= 1.34D+00 RLast= 4.27D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21791 0.22000 0.22001 0.25900 0.33713 Eigenvalues --- 0.33719 0.33722 0.33724 0.42281 0.42299 Eigenvalues --- 0.43373 0.46442 0.46464 0.46470 0.49742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04298835D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10847 -0.10847 Iteration 1 RMS(Cart)= 0.00007674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90816 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R2 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R4 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00011 -0.00009 1.90806 R6 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R7 2.70363 -0.00008 -0.00009 -0.00011 -0.00020 2.70343 R8 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R9 2.70356 -0.00006 -0.00008 -0.00007 -0.00015 2.70341 R10 2.70361 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R11 2.70360 -0.00007 -0.00009 -0.00009 -0.00018 2.70342 R12 2.70356 -0.00007 -0.00008 -0.00007 -0.00015 2.70340 A1 2.06926 0.00001 0.00000 0.00007 0.00007 2.06933 A2 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A3 2.14463 -0.00002 0.00001 -0.00012 -0.00011 2.14452 A4 2.06932 0.00001 -0.00001 0.00005 0.00004 2.06936 A5 2.06925 0.00001 0.00000 0.00008 0.00007 2.06932 A6 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14451 A7 2.06924 0.00002 0.00000 0.00010 0.00010 2.06934 A8 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A9 2.14463 -0.00003 0.00001 -0.00014 -0.00012 2.14450 A10 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A11 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A12 2.04416 0.00002 -0.00001 0.00012 0.00011 2.04427 A13 2.11953 -0.00001 0.00000 -0.00007 -0.00006 2.11947 A14 2.11949 -0.00001 0.00001 -0.00007 -0.00006 2.11943 A15 2.04416 0.00003 -0.00001 0.00013 0.00012 2.04428 A16 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A17 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A18 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 D1 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D2 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D3 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D10 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D11 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D12 -0.00004 0.00000 -0.00001 0.00005 0.00004 0.00000 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D15 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D16 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D18 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D20 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000255 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-9.409695D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286339 2.402137 0.000052 2 1 0 -2.118738 1.584919 0.000120 3 1 0 -2.223470 -0.953105 0.000131 4 1 0 -0.313185 -2.627329 0.000081 5 1 0 1.937157 -1.449035 0.000007 6 1 0 2.431944 1.042435 0.000004 7 7 0 0.166835 1.399535 0.000061 8 7 0 -1.295445 -0.555285 0.000109 9 7 0 1.128630 -0.844240 0.000031 10 5 0 -1.161765 0.869039 0.000105 11 5 0 1.333489 0.571606 0.000027 12 5 0 -0.171709 -1.440624 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540127 0.000000 3 H 4.190083 2.540184 0.000000 4 H 5.065073 4.582909 2.540121 0.000000 5 H 4.190075 5.065093 4.190080 2.540161 0.000000 6 H 2.540159 4.582903 5.065083 4.582893 2.540125 7 N 1.009699 2.293079 3.353875 4.055374 3.353863 8 N 3.353861 2.293095 1.009699 2.293077 3.353880 9 N 3.353865 4.055393 3.353867 2.293085 1.009700 10 B 2.108885 1.195107 2.108893 3.597872 3.869985 11 B 2.108878 3.597872 3.869975 3.597877 2.108887 12 B 3.869964 3.597894 2.108886 1.195108 2.108882 6 7 8 9 10 6 H 0.000000 7 N 2.293086 0.000000 8 N 4.055384 2.441226 0.000000 9 N 2.293070 2.441224 2.441236 0.000000 10 B 3.597890 1.430595 1.430584 2.860285 0.000000 11 B 1.195108 1.430577 2.860276 1.430589 2.512919 12 B 3.597859 2.860266 1.430598 1.430578 2.512918 11 12 11 B 0.000000 12 B 2.512905 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 -0.577811 2.349119 -0.000016 2 1 0 -2.541119 0.737391 0.000052 3 1 0 -1.745488 -1.674974 0.000064 4 1 0 0.631969 -2.569356 0.000014 5 1 0 2.323313 -0.674158 -0.000060 6 1 0 1.909149 1.831975 -0.000064 7 7 0 -0.336640 1.368646 -0.000007 8 7 0 -1.016969 -0.975866 0.000042 9 7 0 1.353611 -0.392782 -0.000037 10 5 0 -1.393364 0.404313 0.000037 11 5 0 1.046822 1.004524 -0.000041 12 5 0 0.346538 -1.408833 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689160 5.2688670 2.6344457 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 197.7510468482 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=27633997. SCF Done: E(RB3LYP) = -242.684599966 A.U. after 10 cycles Convg = 0.7173D-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 0.000000811 0.000009182 0.000000199 2 1 -0.000007779 0.000003761 0.000000585 3 1 -0.000008145 -0.000002159 0.000000262 4 1 0.000000341 -0.000008609 0.000000106 5 1 0.000005178 -0.000005499 0.000000054 6 1 0.000006947 0.000004804 -0.000000418 7 7 -0.000004264 0.000006401 0.000000301 8 7 -0.000006234 -0.000018079 0.000000431 9 7 0.000003595 -0.000001153 0.000000437 10 5 0.000032667 -0.000016999 -0.000001703 11 5 -0.000018845 -0.000008625 0.000000460 12 5 -0.000004271 0.000036975 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036975 RMS 0.000010604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015332 RMS 0.000005688 Search for a local minimum. Step number 6 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 6 DE= -5.23D-07 DEPred=-9.41D-08 R= 5.56D+00 Trust test= 5.56D+00 RLast= 8.09D-04 DXMaxT set to 5.48D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02291 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19114 0.21999 0.22084 0.25554 0.33715 Eigenvalues --- 0.33719 0.33723 0.33725 0.42208 0.42296 Eigenvalues --- 0.44004 0.46462 0.46474 0.46615 0.49438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22962 -0.25309 0.02347 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90805 0.00001 0.00002 0.00000 0.00002 1.90807 R2 2.25843 0.00001 0.00005 0.00000 0.00004 2.25847 R3 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R4 2.25843 0.00001 0.00005 0.00000 0.00004 2.25847 R5 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R6 2.25843 0.00001 0.00005 0.00000 0.00004 2.25847 R7 2.70343 0.00000 -0.00003 0.00001 -0.00002 2.70342 R8 2.70340 0.00000 -0.00001 0.00000 -0.00001 2.70339 R9 2.70341 0.00000 -0.00002 0.00001 0.00000 2.70341 R10 2.70344 -0.00001 -0.00002 -0.00002 -0.00004 2.70340 R11 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70341 R12 2.70340 0.00000 -0.00002 0.00001 -0.00001 2.70340 A1 2.06933 0.00001 0.00002 0.00001 0.00003 2.06935 A2 2.06934 0.00000 0.00001 0.00001 0.00002 2.06937 A3 2.14452 -0.00001 -0.00003 -0.00003 -0.00005 2.14447 A4 2.06936 0.00001 0.00001 0.00002 0.00003 2.06939 A5 2.06932 0.00001 0.00002 0.00004 0.00006 2.06938 A6 2.14451 -0.00001 -0.00003 -0.00006 -0.00009 2.14442 A7 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A8 2.06935 0.00000 0.00001 -0.00001 0.00000 2.06934 A9 2.14450 0.00000 -0.00003 0.00000 -0.00003 2.14448 A10 2.11944 -0.00001 -0.00001 -0.00002 -0.00003 2.11940 A11 2.11948 -0.00001 -0.00001 -0.00004 -0.00005 2.11943 A12 2.04427 0.00002 0.00003 0.00006 0.00008 2.04436 A13 2.11947 0.00000 -0.00001 0.00000 -0.00002 2.11945 A14 2.11943 0.00000 -0.00002 0.00001 0.00000 2.11943 A15 2.04428 0.00000 0.00003 -0.00001 0.00002 2.04430 A16 2.11943 0.00000 -0.00001 -0.00001 -0.00003 2.11940 A17 2.11947 -0.00001 -0.00002 -0.00002 -0.00004 2.11943 A18 2.04429 0.00001 0.00003 0.00003 0.00006 2.04435 D1 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 D2 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D3 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D4 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D6 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D9 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D10 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D11 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D12 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D23 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14158 D24 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-3.892757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286342 2.402161 0.000057 2 1 0 -2.118721 1.584896 0.000125 3 1 0 -2.223509 -0.953116 0.000137 4 1 0 -0.313179 -2.627320 0.000082 5 1 0 1.937148 -1.449052 0.000012 6 1 0 2.431957 1.042450 0.000001 7 7 0 0.166845 1.399550 0.000059 8 7 0 -1.295472 -0.555309 0.000106 9 7 0 1.128631 -0.844234 0.000032 10 5 0 -1.161726 0.869007 0.000094 11 5 0 1.333483 0.571607 0.000028 12 5 0 -0.171718 -1.440589 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540128 0.000000 3 H 4.190136 2.540174 0.000000 4 H 5.065087 4.582875 2.540142 0.000000 5 H 4.190107 5.065068 4.190110 2.540135 0.000000 6 H 2.540173 4.582894 5.065141 4.582901 2.540161 7 N 1.009706 2.293069 3.353928 4.055380 3.353879 8 N 3.353918 2.293080 1.009705 2.293061 3.353894 9 N 3.353883 4.055363 3.353908 2.293079 1.009705 10 B 2.108901 1.195131 2.108913 3.597823 3.869937 11 B 2.108893 3.597842 3.870010 3.597865 2.108904 12 B 3.869955 3.597831 2.108905 1.195132 2.108882 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 4.055436 2.441280 0.000000 9 N 2.293085 2.441230 2.441260 0.000000 10 B 3.597866 1.430587 1.430581 2.860232 0.000000 11 B 1.195131 1.430571 2.860305 1.430585 2.512869 12 B 3.597861 2.860248 1.430575 1.430575 2.512837 11 12 11 B 0.000000 12 B 2.512880 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 1.576694 1.834770 -0.000009 2 1 0 -0.875638 2.496827 0.000059 3 1 0 -2.377329 0.448069 0.000071 4 1 0 -1.724494 -2.006748 0.000016 5 1 0 0.800593 -2.282834 -0.000054 6 1 0 2.600171 -0.490090 -0.000065 7 7 0 0.918626 1.068967 -0.000007 8 7 0 -1.385094 0.261056 0.000040 9 7 0 0.466453 -1.330021 -0.000034 10 5 0 -0.480137 1.369034 0.000028 11 5 0 1.425722 -0.268712 -0.000037 12 5 0 -0.945562 -1.100324 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690129 5.2688113 2.6344561 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 197.7512702741 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=27633997. DSYEVD returned Info= 7471 IAlg= 4 N= 120 NDim= 120 NE2= 13977193 trying DSYEV. SCF Done: E(RB3LYP) = -242.684598235 A.U. after 11 cycles Convg = 0.1440D-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 -0.000000186 0.000000713 -0.000000063 2 1 -0.000000073 -0.000000523 -0.000000310 3 1 -0.000001228 0.000000441 -0.000000105 4 1 0.000001473 0.000000305 -0.000000171 5 1 0.000002395 -0.000000941 -0.000000056 6 1 -0.000001565 0.000000211 0.000000000 7 7 0.000004986 -0.000001116 -0.000000274 8 7 -0.000000145 0.000001870 -0.000000536 9 7 0.000008035 0.000006591 0.000000037 10 5 -0.000005224 0.000005859 0.000001084 11 5 -0.000003923 -0.000010135 -0.000000123 12 5 -0.000004546 -0.000003274 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010135 RMS 0.000003182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007621 RMS 0.000002059 Search for a local minimum. Step number 7 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 6 7 DE= 1.73D-06 DEPred=-3.89D-09 R=-4.45D+02 Trust test=-4.45D+02 RLast= 2.15D-04 DXMaxT set to 2.74D-01 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.02284 0.02285 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02301 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16073 Eigenvalues --- 0.18009 0.22009 0.24422 0.25194 0.33719 Eigenvalues --- 0.33719 0.33723 0.33783 0.42289 0.43362 Eigenvalues --- 0.44917 0.46446 0.46575 0.47898 0.49834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.78473 0.28194 -0.07543 0.00876 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90807 0.00000 0.00001 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00001 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00001 0.00000 0.00001 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70342 0.00000 0.00000 0.00001 0.00000 2.70342 R8 2.70339 0.00000 0.00000 0.00000 0.00000 2.70339 R9 2.70341 0.00000 0.00000 0.00001 0.00000 2.70341 R10 2.70340 0.00001 0.00001 0.00000 0.00001 2.70340 R11 2.70341 -0.00001 0.00000 -0.00001 -0.00001 2.70340 R12 2.70340 0.00001 0.00000 0.00001 0.00001 2.70340 A1 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A2 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A3 2.14447 0.00000 0.00000 0.00000 0.00000 2.14447 A4 2.06939 0.00000 0.00000 0.00000 0.00000 2.06938 A5 2.06938 0.00000 -0.00001 0.00001 0.00000 2.06938 A6 2.14442 0.00000 0.00001 -0.00001 0.00000 2.14442 A7 2.06936 0.00000 0.00000 0.00000 0.00000 2.06937 A8 2.06934 0.00000 0.00000 0.00001 0.00001 2.06936 A9 2.14448 0.00000 0.00000 -0.00001 -0.00001 2.14446 A10 2.11940 0.00000 0.00000 0.00001 0.00001 2.11941 A11 2.11943 0.00000 0.00001 -0.00001 0.00000 2.11943 A12 2.04436 0.00000 -0.00001 0.00000 -0.00001 2.04435 A13 2.11945 0.00000 0.00000 -0.00001 -0.00001 2.11944 A14 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A15 2.04430 0.00000 0.00000 0.00001 0.00001 2.04432 A16 2.11940 0.00000 0.00000 0.00001 0.00001 2.11941 A17 2.11943 0.00000 0.00000 -0.00002 -0.00001 2.11942 A18 2.04435 0.00000 0.00000 0.00001 0.00001 2.04436 D1 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D3 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-3.248117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,10) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(1,7,10) 118.5653 -DE/DX = 0.0 ! ! A2 A(1,7,11) 118.5659 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8688 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.567 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5668 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8662 -DE/DX = 0.0 ! ! A7 A(5,9,11) 118.5659 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5647 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8695 -DE/DX = 0.0 ! ! A10 A(2,10,7) 121.4328 -DE/DX = 0.0 ! ! A11 A(2,10,8) 121.4342 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.133 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4357 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4343 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1299 -DE/DX = 0.0 ! ! A16 A(4,12,8) 121.4329 -DE/DX = 0.0 ! ! A17 A(4,12,9) 121.4345 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1326 -DE/DX = 0.0 ! ! D1 D(1,7,10,2) -0.0002 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) -179.9996 -DE/DX = 0.0 ! ! D3 D(11,7,10,2) -180.0003 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(1,7,11,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,11,9) -180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) -179.9999 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0001 -DE/DX = 0.0 ! ! D9 D(3,8,10,2) 0.0002 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 179.9996 -DE/DX = 0.0 ! ! D11 D(12,8,10,2) 180.0001 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) -0.0006 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) -0.0002 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0002 -DE/DX = 0.0 ! ! D15 D(10,8,12,4) -180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0004 -DE/DX = 0.0 ! ! D17 D(5,9,11,6) 0.0001 -DE/DX = 0.0 ! ! D18 D(5,9,11,7) 180.0001 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9997 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) -0.0003 -DE/DX = 0.0 ! ! D21 D(5,9,12,4) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,9,12,8) 179.9997 -DE/DX = 0.0 ! ! D23 D(11,9,12,4) -179.9995 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286342 2.402161 0.000057 2 1 0 -2.118721 1.584896 0.000125 3 1 0 -2.223509 -0.953116 0.000137 4 1 0 -0.313179 -2.627320 0.000082 5 1 0 1.937148 -1.449052 0.000012 6 1 0 2.431957 1.042450 0.000001 7 7 0 0.166845 1.399550 0.000059 8 7 0 -1.295472 -0.555309 0.000106 9 7 0 1.128631 -0.844234 0.000032 10 5 0 -1.161726 0.869007 0.000094 11 5 0 1.333483 0.571607 0.000028 12 5 0 -0.171718 -1.440589 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540128 0.000000 3 H 4.190136 2.540174 0.000000 4 H 5.065087 4.582875 2.540142 0.000000 5 H 4.190107 5.065068 4.190110 2.540135 0.000000 6 H 2.540173 4.582894 5.065141 4.582901 2.540161 7 N 1.009706 2.293069 3.353928 4.055380 3.353879 8 N 3.353918 2.293080 1.009705 2.293061 3.353894 9 N 3.353883 4.055363 3.353908 2.293079 1.009705 10 B 2.108901 1.195131 2.108913 3.597823 3.869937 11 B 2.108893 3.597842 3.870010 3.597865 2.108904 12 B 3.869955 3.597831 2.108905 1.195132 2.108882 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 4.055436 2.441280 0.000000 9 N 2.293085 2.441230 2.441260 0.000000 10 B 3.597866 1.430587 1.430581 2.860232 0.000000 11 B 1.195131 1.430571 2.860305 1.430585 2.512869 12 B 3.597861 2.860248 1.430575 1.430575 2.512837 11 12 11 B 0.000000 12 B 2.512880 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 1.576694 1.834770 -0.000009 2 1 0 -0.875638 2.496827 0.000059 3 1 0 -2.377329 0.448069 0.000071 4 1 0 -1.724494 -2.006748 0.000016 5 1 0 0.800593 -2.282834 -0.000054 6 1 0 2.600171 -0.490090 -0.000065 7 7 0 0.918626 1.068967 -0.000007 8 7 0 -1.385094 0.261056 0.000040 9 7 0 0.466453 -1.330021 -0.000034 10 5 0 -0.480137 1.369034 0.000028 11 5 0 1.425722 -0.268712 -0.000037 12 5 0 -0.945562 -1.100324 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690129 5.2688113 2.6344561 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98906 2.14875 2.14877 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33074 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455254 -0.003446 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003446 0.779636 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455250 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779638 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455252 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779624 7 N 0.356214 -0.037331 0.002242 -0.000062 0.002242 -0.037328 8 N 0.002241 -0.037329 0.356217 -0.037332 0.002241 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037330 0.356214 -0.037329 10 B -0.030046 0.383122 -0.030046 0.002909 0.000833 0.002909 11 B -0.030045 0.002909 0.000832 0.002909 -0.030043 0.383121 12 B 0.000833 0.002909 -0.030045 0.383120 -0.030046 0.002909 7 8 9 10 11 12 1 H 0.356214 0.002241 0.002242 -0.030046 -0.030045 0.000833 2 H -0.037331 -0.037329 -0.000062 0.383122 0.002909 0.002909 3 H 0.002242 0.356217 0.002242 -0.030046 0.000832 -0.030045 4 H -0.000062 -0.037332 -0.037330 0.002909 0.002909 0.383120 5 H 0.002242 0.002241 0.356214 0.000833 -0.030043 -0.030046 6 H -0.037328 -0.000062 -0.037329 0.002909 0.383121 0.002909 7 N 6.334859 -0.026622 -0.026624 0.460195 0.460198 -0.017052 8 N -0.026622 6.334848 -0.026624 0.460199 -0.017049 0.460196 9 N -0.026624 -0.026624 6.334880 -0.017052 0.460191 0.460198 10 B 0.460195 0.460199 -0.017052 3.477732 -0.009023 -0.009019 11 B 0.460198 -0.017049 0.460191 -0.009023 3.477716 -0.009025 12 B -0.017052 0.460196 0.460198 -0.009019 -0.009025 3.477726 Mulliken atomic charges: 1 1 H 0.250405 2 H -0.086774 3 H 0.250407 4 H -0.086774 5 H 0.250405 6 H -0.086764 7 N -0.470930 8 N -0.470925 9 N -0.470945 10 B 0.307287 11 B 0.307310 12 B 0.307296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220525 8 N -0.220518 9 N -0.220540 10 B 0.220513 11 B 0.220546 12 B 0.220522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2456 YY= -33.2461 ZZ= -36.8213 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1916 ZZ= -2.3836 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.2078 YYY= -7.6343 ZZZ= 0.0000 XYY= 12.2075 XXY= 7.6347 XXZ= 0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8728 YYYY= -303.8677 ZZZZ= -36.6050 XXXY= -0.0004 XXXZ= 0.0027 YYYX= 0.0002 YYYZ= -0.0017 ZZZX= 0.0036 ZZZY= -0.0022 XXYY= -101.2908 XXZZ= -61.7543 YYZZ= -61.7529 XXYZ= -0.0005 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 1.977512702741D+02 E-N=-9.595047542708D+02 KE= 2.403803131055D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\20-Nov- 2012\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine\\Borazine opt\\0,1\H,0.2863420131,2.4021609402,0.0000566771\H ,-2.1187210083,1.5848962757,0.0001247411\H,-2.2235093801,-0.9531157396 ,0.0001369424\H,-0.3131792736,-2.6273197329,0.0000820543\H,1.937147903 ,-1.4490515687,0.0000116343\H,2.4319570831,1.0424499998,0.0000007205\N ,0.1668452276,1.3995504823,0.0000590893\N,-1.2954718494,-0.5553089106, 0.0001058499\N,1.1286309265,-0.8442343733,0.0000320267\B,-1.1617258761 ,0.8690066644,0.000094236\B,1.3334828494,0.5716074623,0.0000284069\B,- 0.1717176151,-1.4405894996,0.0000716214\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=-242.6845982\RMSD=1.440e-09\RMSF=3.182e-06\Dipole=0.0000007,0 .00002,-0.0000002\Quadrupole=0.8861601,0.8859964,-1.7721565,0.000144,- 0.0000783,-0.0000045\PG=C01 [X(B3H6N3)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 12 minutes 3.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:10:55 2012.