Entering Link 1 = C:\G09W\l1.exe PID= 6712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\Borazine\Borazine.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.66693 -1.72888 0.00045 H 0.8275 -1.72908 0.00132 H 2.07521 0.43126 0.00063 H 0.82808 2.59184 -0.00126 H -1.66707 2.5919 -0.00263 H -2.91415 0.43159 -0.00086 B -1.81455 0.43141 -0.00068 B 0.27788 1.63969 -0.0012 N -1.11695 1.63962 -0.00168 N 0.97553 0.43118 0. N -1.11717 -0.77657 0. B 0.27799 -0.77657 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,10) 1.0997 estimate D2E/DX2 ! ! R4 R(4,8) 1.0997 estimate D2E/DX2 ! ! R5 R(5,9) 1.0998 estimate D2E/DX2 ! ! R6 R(6,7) 1.0996 estimate D2E/DX2 ! ! R7 R(7,9) 1.3951 estimate D2E/DX2 ! ! R8 R(7,11) 1.3948 estimate D2E/DX2 ! ! R9 R(8,9) 1.3948 estimate D2E/DX2 ! ! R10 R(8,10) 1.3954 estimate D2E/DX2 ! ! R11 R(10,12) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.3952 estimate D2E/DX2 ! ! A1 A(6,7,9) 119.992 estimate D2E/DX2 ! ! A2 A(6,7,11) 120.008 estimate D2E/DX2 ! ! A3 A(9,7,11) 120.0 estimate D2E/DX2 ! ! A4 A(4,8,9) 120.0249 estimate D2E/DX2 ! ! A5 A(4,8,10) 119.9811 estimate D2E/DX2 ! ! A6 A(9,8,10) 119.994 estimate D2E/DX2 ! ! A7 A(5,9,7) 119.984 estimate D2E/DX2 ! ! A8 A(5,9,8) 120.0113 estimate D2E/DX2 ! ! A9 A(7,9,8) 120.0047 estimate D2E/DX2 ! ! A10 A(3,10,8) 119.993 estimate D2E/DX2 ! ! A11 A(3,10,12) 120.0128 estimate D2E/DX2 ! ! A12 A(8,10,12) 119.9942 estimate D2E/DX2 ! ! A13 A(1,11,7) 120.0043 estimate D2E/DX2 ! ! A14 A(1,11,12) 119.9972 estimate D2E/DX2 ! ! A15 A(7,11,12) 119.9985 estimate D2E/DX2 ! ! A16 A(2,12,10) 120.0106 estimate D2E/DX2 ! ! A17 A(2,12,11) 119.9808 estimate D2E/DX2 ! ! A18 A(10,12,11) 120.0086 estimate D2E/DX2 ! ! D1 D(6,7,9,5) 0.0007 estimate D2E/DX2 ! ! D2 D(6,7,9,8) 179.9881 estimate D2E/DX2 ! ! D3 D(11,7,9,5) 179.975 estimate D2E/DX2 ! ! D4 D(11,7,9,8) -0.0376 estimate D2E/DX2 ! ! D5 D(6,7,11,1) -0.0056 estimate D2E/DX2 ! ! D6 D(6,7,11,12) 179.9892 estimate D2E/DX2 ! ! D7 D(9,7,11,1) -179.9798 estimate D2E/DX2 ! ! D8 D(9,7,11,12) 0.0149 estimate D2E/DX2 ! ! D9 D(4,8,9,5) 0.0311 estimate D2E/DX2 ! ! D10 D(4,8,9,7) -179.9563 estimate D2E/DX2 ! ! D11 D(10,8,9,5) -179.9995 estimate D2E/DX2 ! ! D12 D(10,8,9,7) 0.0131 estimate D2E/DX2 ! ! D13 D(4,8,10,3) -0.0151 estimate D2E/DX2 ! ! D14 D(4,8,10,12) -179.9964 estimate D2E/DX2 ! ! D15 D(9,8,10,3) -179.9846 estimate D2E/DX2 ! ! D16 D(9,8,10,12) 0.0341 estimate D2E/DX2 ! ! D17 D(3,10,12,2) 0.041 estimate D2E/DX2 ! ! D18 D(3,10,12,11) 179.9619 estimate D2E/DX2 ! ! D19 D(8,10,12,2) -179.9777 estimate D2E/DX2 ! ! D20 D(8,10,12,11) -0.0568 estimate D2E/DX2 ! ! D21 D(1,11,12,2) -0.052 estimate D2E/DX2 ! ! D22 D(1,11,12,10) -179.9729 estimate D2E/DX2 ! ! D23 D(7,11,12,2) 179.9532 estimate D2E/DX2 ! ! D24 D(7,11,12,10) 0.0323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.666925 -1.728884 0.000450 2 1 0 0.827502 -1.729080 0.001315 3 1 0 2.075212 0.431264 0.000634 4 1 0 0.828078 2.591836 -0.001258 5 1 0 -1.667069 2.591896 -0.002631 6 1 0 -2.914152 0.431592 -0.000862 7 5 0 -1.814548 0.431409 -0.000682 8 5 0 0.277878 1.639693 -0.001199 9 7 0 -1.116947 1.639615 -0.001678 10 7 0 0.975532 0.431184 0.000000 11 7 0 -1.117166 -0.776567 0.000000 12 5 0 0.277994 -0.776567 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 2.165331 3.412938 3.889760 3.413344 2.165516 8 B 3.889675 3.413316 2.165806 1.099680 2.165528 9 N 3.413102 3.889601 3.413209 2.165606 1.099761 10 N 3.412986 2.165330 1.099680 2.165678 3.413506 11 N 1.099610 2.165414 3.413229 3.889745 3.413055 12 B 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 B 1.099604 0.000000 8 B 3.412999 2.416236 0.000000 9 N 2.165471 1.395138 1.394825 0.000000 10 N 3.889684 2.790080 1.395427 2.416356 0.000000 11 N 2.165365 1.394829 2.790065 2.416183 2.416205 12 B 3.413128 2.416183 2.416260 2.789946 1.394712 11 12 11 N 0.000000 12 B 1.395160 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 0.295934 2.476980 0.000011 2 1 0 -1.997045 1.494934 0.000166 3 1 0 -2.293277 -0.982184 0.000483 4 1 0 -0.296134 -2.477121 0.000300 5 1 0 1.997454 -1.494667 -0.000362 6 1 0 2.293125 0.982168 0.000408 7 5 0 1.282286 0.549347 0.000275 8 5 0 -0.165308 -1.385251 -0.000081 9 7 0 1.116798 -0.835941 -0.000163 10 7 0 -1.282472 -0.549091 0.000162 11 7 0 0.165583 1.385123 0.000001 12 5 0 -1.116862 0.835754 -0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035910 5.5032328 2.7517061 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 201.4996897819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643801002 A.U. after 12 cycles Convg = 0.5399D-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 -14.31517 -14.31516 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82752 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52465 -0.52463 -0.43622 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36794 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13942 0.18926 0.21995 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31252 0.36643 0.36648 Alpha virt. eigenvalues -- 0.42461 0.42464 0.42997 0.47722 0.48273 Alpha virt. eigenvalues -- 0.48276 0.58169 0.58171 0.68623 0.71746 Alpha virt. eigenvalues -- 0.78011 0.78014 0.79155 0.79156 0.80879 Alpha virt. eigenvalues -- 0.80883 0.82746 0.89474 0.92629 0.92921 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09150 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30196 1.31427 1.31432 1.45583 Alpha virt. eigenvalues -- 1.45589 1.51666 1.69797 1.78305 1.78312 Alpha virt. eigenvalues -- 1.88297 1.88309 1.88338 1.88349 1.94705 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01126 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28914 2.28921 2.29463 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38509 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54243 2.55868 2.55871 Alpha virt. eigenvalues -- 2.72623 2.77338 2.77343 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21034 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61416 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19282 4.19290 4.26964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470667 -0.005331 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005331 0.798210 -0.005335 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005335 0.470683 -0.005324 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005324 0.798087 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470708 -0.005333 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005333 0.798110 7 B -0.029179 0.004386 0.001017 0.004374 -0.029159 0.380291 8 B 0.001017 0.004380 -0.029150 0.380286 -0.029173 0.004379 9 N 0.002080 -0.000057 0.002076 -0.045313 0.342373 -0.045358 10 N 0.002077 -0.045363 0.342390 -0.045366 0.002079 -0.000057 11 N 0.342411 -0.045391 0.002078 -0.000057 0.002078 -0.045336 12 B -0.029151 0.380280 -0.029176 0.004380 0.001017 0.004380 7 8 9 10 11 12 1 H -0.029179 0.001017 0.002080 0.002077 0.342411 -0.029151 2 H 0.004386 0.004380 -0.000057 -0.045363 -0.045391 0.380280 3 H 0.001017 -0.029150 0.002076 0.342390 0.002078 -0.029176 4 H 0.004374 0.380286 -0.045313 -0.045366 -0.000057 0.004380 5 H -0.029159 -0.029173 0.342373 0.002079 0.002078 0.001017 6 H 0.380291 0.004379 -0.045358 -0.000057 -0.045336 0.004380 7 B 3.484367 -0.011243 0.479087 -0.022893 0.479403 -0.011242 8 B -0.011243 3.484300 0.479400 0.479012 -0.022892 -0.011245 9 N 0.479087 0.479400 6.286868 -0.020929 -0.020932 -0.022883 10 N -0.022893 0.479012 -0.020929 6.287137 -0.020901 0.479377 11 N 0.479403 -0.022892 -0.020932 -0.020901 6.286884 0.479101 12 B -0.011242 -0.011245 -0.022883 0.479377 0.479101 3.484240 Mulliken atomic charges: 1 1 H 0.250919 2 H -0.085351 3 H 0.250913 4 H -0.085307 5 H 0.250917 6 H -0.085311 7 B 0.270791 8 B 0.270928 9 N -0.436412 10 N -0.436563 11 N -0.436447 12 B 0.270923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185479 8 B 0.185621 9 N -0.185495 10 N -0.185651 11 N -0.185527 12 B 0.185572 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0009 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3452 YY= -32.3463 ZZ= -36.4058 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 1.3528 ZZ= -2.7067 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5505 YYY= 14.9097 ZZZ= -0.0002 XYY= 5.5558 XXY= -14.9124 XXZ= 0.0006 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5838 YYYY= -278.5911 ZZZZ= -35.7174 XXXY= 0.0002 XXXZ= -0.0210 YYYX= 0.0048 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8663 XXZZ= -58.7367 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0001 N-N= 2.014996897819D+02 E-N=-9.674879527823D+02 KE= 2.408025613715D+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 0.031086767 0.053835985 -0.000022923 2 1 0.029334525 -0.050824660 0.000017874 3 1 -0.062207848 -0.000018071 -0.000042144 4 1 0.029313675 0.050790941 -0.000024241 5 1 0.031144287 -0.053871216 0.000062524 6 1 -0.058704165 0.000010003 0.000005884 7 5 0.004503454 0.000128718 -0.000044670 8 5 -0.001997629 -0.004148624 0.000029950 9 7 -0.035560110 0.061190258 -0.000067282 10 7 0.070698834 0.000413258 -0.000006858 11 7 -0.035223420 -0.061307159 0.000002605 12 5 -0.002388369 0.003800567 0.000089280 ------------------------------------------------------------------- Cartesian Forces: Max 0.070698834 RMS 0.032060548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062226024 RMS 0.023187384 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91863284D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846089 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11198 -0.11198 1.96599 R2 2.07805 0.05868 0.00000 0.10571 0.10571 2.18376 R3 2.07809 -0.06221 0.00000 -0.11207 -0.11207 1.96602 R4 2.07809 0.05864 0.00000 0.10565 0.10565 2.18374 R5 2.07825 -0.06223 0.00000 -0.11213 -0.11213 1.96612 R6 2.07795 0.05870 0.00000 0.10574 0.10574 2.18369 R7 2.63643 0.03127 0.00000 0.04291 0.04291 2.67934 R8 2.63584 0.03144 0.00000 0.04310 0.04310 2.67895 R9 2.63584 0.03147 0.00000 0.04313 0.04313 2.67897 R10 2.63697 0.03106 0.00000 0.04265 0.04265 2.67963 R11 2.63562 0.03150 0.00000 0.04316 0.04316 2.67878 R12 2.63647 0.03129 0.00000 0.04294 0.04294 2.67941 A1 2.09426 0.00580 0.00000 0.01467 0.01467 2.10893 A2 2.09453 0.00581 0.00000 0.01471 0.01471 2.10924 A3 2.09440 -0.01161 0.00000 -0.02938 -0.02938 2.06502 A4 2.09483 0.00574 0.00000 0.01453 0.01453 2.10936 A5 2.09407 0.00580 0.00000 0.01471 0.01471 2.10877 A6 2.09429 -0.01154 0.00000 -0.02924 -0.02924 2.06505 A7 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07953 A8 2.09459 -0.00582 0.00000 -0.01475 -0.01475 2.07984 A9 2.09448 0.01159 0.00000 0.02933 0.02933 2.12381 A10 2.09427 -0.00576 0.00000 -0.01457 -0.01457 2.07970 A11 2.09462 -0.00580 0.00000 -0.01469 -0.01469 2.07993 A12 2.09429 0.01157 0.00000 0.02926 0.02926 2.12356 A13 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A14 2.09435 -0.00578 0.00000 -0.01466 -0.01466 2.07969 A15 2.09437 0.01156 0.00000 0.02930 0.02930 2.12367 A16 2.09458 0.00578 0.00000 0.01462 0.01462 2.10920 A17 2.09406 0.00579 0.00000 0.01466 0.01466 2.10872 A18 2.09455 -0.01157 0.00000 -0.02928 -0.02928 2.06526 D1 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D2 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D3 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D4 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D5 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D6 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D7 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D8 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D9 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D10 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D11 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D12 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D13 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D14 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D15 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D16 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D17 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D18 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D19 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D20 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00076 D21 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D22 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D23 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D24 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 Item Value Threshold Converged? Maximum Force 0.062226 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171212 0.001800 NO RMS Displacement 0.048534 0.001200 NO Predicted change in Energy=-3.522355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.642571 -1.686782 0.000416 2 1 0 0.872765 -1.807447 0.001369 3 1 0 2.026529 0.431324 0.000522 4 1 0 0.873300 2.670173 -0.001322 5 1 0 -1.642600 2.549709 -0.002544 6 1 0 -3.004754 0.431656 -0.000940 7 5 0 -1.849196 0.431430 -0.000741 8 5 0 0.295228 1.669566 -0.001172 9 7 0 -1.122267 1.648745 -0.001655 10 7 0 0.986155 0.431286 -0.000001 11 7 0 -1.122467 -0.785766 0.000017 12 5 0 0.295263 -0.806501 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518228 0.000000 3 H 4.236587 2.518585 0.000000 4 H 5.031170 4.477621 2.518410 0.000000 5 H 4.236492 5.031092 4.236753 2.518783 0.000000 6 H 2.518595 4.477581 5.031283 4.477752 2.518256 7 B 2.128266 3.524435 3.875725 3.524764 2.128331 8 B 3.875583 3.524652 2.128532 1.155587 2.128341 9 N 3.375865 3.990667 3.375949 2.241785 1.040425 10 N 3.375857 2.241603 1.040374 2.241731 3.376104 11 N 1.040355 2.241603 3.376016 3.990815 3.375787 12 B 2.128402 1.155597 2.128261 3.524399 3.875495 6 7 8 9 10 6 H 0.000000 7 B 1.155558 0.000000 8 B 3.524529 2.476194 0.000000 9 N 2.241666 1.417845 1.417648 0.000000 10 N 3.990909 2.835351 1.417998 2.434677 0.000000 11 N 2.241678 1.417639 2.835227 2.434511 2.434646 12 B 3.524648 2.476121 2.476067 2.835070 1.417550 11 12 11 N 0.000000 12 B 1.417881 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 1.308837 2.066314 -0.000018 2 1 0 -1.199438 2.289997 0.000127 3 1 0 -2.444013 0.100407 0.000353 4 1 0 -1.383537 -2.183838 0.000254 5 1 0 1.135187 -2.166618 -0.000310 6 1 0 2.583027 -0.106187 0.000356 7 5 0 1.428450 -0.058588 0.000219 8 5 0 -0.764931 -1.207771 -0.000057 9 7 0 0.652226 -1.245079 -0.000140 10 7 0 -1.404512 0.057794 0.000134 11 7 0 0.752232 1.187377 -0.000001 12 5 0 -0.663456 1.266216 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540075 5.3533578 2.6768414 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 199.1094295966 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678824978 A.U. after 13 cycles Convg = 0.2870D-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 0.012751389 0.022090017 -0.000006636 2 1 0.010563824 -0.018277230 -0.000012432 3 1 -0.025524071 -0.000003685 -0.000016868 4 1 0.010537784 0.018281282 -0.000017474 5 1 0.012790434 -0.022119817 0.000029511 6 1 -0.021124758 -0.000004450 0.000005388 7 5 0.001482660 0.000074548 -0.000038169 8 5 -0.000605985 -0.001374800 0.000028770 9 7 -0.013550173 0.023368474 -0.000023068 10 7 0.026933656 0.000239626 -0.000024744 11 7 -0.013423249 -0.023422093 -0.000008850 12 5 -0.000831511 0.001148128 0.000084573 ------------------------------------------------------------------- Cartesian Forces: Max 0.026933656 RMS 0.012340670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025551558 RMS 0.008773207 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 0.32672 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34814 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46941 RFO step: Lambda=-1.64386629D-04 EMin= 2.28422344D-02 Quartic linear search produced a step of 0.59500. Iteration 1 RMS(Cart)= 0.02869162 RMS(Int)= 0.00007132 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06663 -0.00931 -0.07594 1.89005 R2 2.18376 0.02111 0.06290 -0.00523 0.05767 2.24143 R3 1.96602 -0.02552 -0.06668 -0.00933 -0.07601 1.89001 R4 2.18374 0.02110 0.06286 -0.00520 0.05766 2.24140 R5 1.96612 -0.02555 -0.06672 -0.00943 -0.07614 1.88997 R6 2.18369 0.02112 0.06291 -0.00520 0.05771 2.24140 R7 2.67934 0.01062 0.02553 -0.00403 0.02150 2.70083 R8 2.67895 0.01069 0.02565 -0.00400 0.02165 2.70060 R9 2.67897 0.01065 0.02566 -0.00418 0.02148 2.70044 R10 2.67963 0.01048 0.02538 -0.00422 0.02116 2.70078 R11 2.67878 0.01075 0.02568 -0.00384 0.02184 2.70062 R12 2.67941 0.01058 0.02555 -0.00417 0.02138 2.70079 A1 2.10893 0.00228 0.00873 0.00050 0.00923 2.11816 A2 2.10924 0.00226 0.00875 0.00030 0.00905 2.11829 A3 2.06502 -0.00454 -0.01748 -0.00080 -0.01828 2.04674 A4 2.10936 0.00226 0.00865 0.00047 0.00912 2.11848 A5 2.10877 0.00230 0.00875 0.00068 0.00943 2.11820 A6 2.06505 -0.00456 -0.01740 -0.00115 -0.01855 2.04651 A7 2.07953 -0.00226 -0.00868 -0.00044 -0.00912 2.07041 A8 2.07984 -0.00229 -0.00878 -0.00053 -0.00931 2.07054 A9 2.12381 0.00456 0.01745 0.00098 0.01843 2.14224 A10 2.07970 -0.00229 -0.00867 -0.00065 -0.00932 2.07038 A11 2.07993 -0.00229 -0.00874 -0.00058 -0.00933 2.07060 A12 2.12356 0.00458 0.01741 0.00124 0.01865 2.14221 A13 2.07983 -0.00226 -0.00871 -0.00043 -0.00914 2.07068 A14 2.07969 -0.00226 -0.00872 -0.00039 -0.00911 2.07058 A15 2.12367 0.00452 0.01743 0.00082 0.01826 2.14193 A16 2.10920 0.00227 0.00870 0.00041 0.00911 2.11831 A17 2.10872 0.00230 0.00872 0.00068 0.00941 2.11813 A18 2.06526 -0.00456 -0.01742 -0.00109 -0.01851 2.04675 D1 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D2 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D3 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D4 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D5 -0.00002 0.00001 0.00004 0.00017 0.00022 0.00020 D6 3.14148 0.00001 0.00005 0.00020 0.00025 -3.14145 D7 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D8 0.00022 0.00000 -0.00003 -0.00014 -0.00015 0.00006 D9 0.00043 -0.00001 -0.00006 -0.00034 -0.00041 0.00002 D10 -3.14098 -0.00001 -0.00009 -0.00048 -0.00057 -3.14155 D11 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14152 D12 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00009 D13 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D14 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D15 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D16 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D17 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00002 D18 3.14112 0.00002 0.00011 0.00050 0.00060 -3.14147 D19 -3.14132 -0.00001 -0.00007 -0.00029 -0.00036 3.14150 D20 -0.00076 0.00002 0.00014 0.00067 0.00081 0.00006 D21 -0.00070 0.00002 0.00013 0.00061 0.00074 0.00004 D22 -3.14127 -0.00001 -0.00009 -0.00035 -0.00043 3.14149 D23 3.14098 0.00002 0.00012 0.00058 0.00071 -3.14149 D24 0.00041 -0.00001 -0.00009 -0.00038 -0.00046 -0.00005 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.093103 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-5.956822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.624302 -1.655062 0.000391 2 1 0 0.897542 -1.850168 0.001340 3 1 0 1.989576 0.431439 0.000219 4 1 0 0.897936 2.712987 -0.001495 5 1 0 -1.624003 2.517851 -0.002299 6 1 0 -3.054022 0.431659 -0.001213 7 5 0 -1.867923 0.431452 -0.000946 8 5 0 0.304710 1.685899 -0.001031 9 7 0 -1.123895 1.651736 -0.001527 10 7 0 0.989424 0.431403 -0.000016 11 7 0 -1.124224 -0.788886 0.000074 12 5 0 0.304566 -0.822916 0.000592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529381 0.000000 3 H 4.172961 2.529480 0.000000 4 H 5.043961 4.563156 2.529257 0.000000 5 H 4.172913 5.043589 4.172658 2.529478 0.000000 6 H 2.529527 4.563069 5.043598 4.563160 2.529258 7 B 2.100689 3.585190 3.857500 3.585440 2.100609 8 B 3.857863 3.585418 2.100582 1.186098 2.100495 9 N 3.344446 4.043457 3.344074 2.283431 1.000132 10 N 3.344384 2.283420 1.000152 2.283418 3.344140 11 N 1.000169 2.283387 3.344390 4.043792 3.344293 12 B 2.100714 1.186114 2.100635 3.585346 3.857475 6 7 8 9 10 6 H 0.000000 7 B 1.186099 0.000000 8 B 3.585275 2.508779 0.000000 9 N 2.283413 1.429220 1.429014 0.000000 10 N 4.043446 2.857348 1.429193 2.440355 0.000000 11 N 2.283386 1.429096 2.857694 2.440623 2.440618 12 B 3.585258 2.508616 2.508816 2.857343 1.429108 11 12 11 N 0.000000 12 B 1.429195 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.408992 -0.040964 -0.000082 2 1 0 1.355901 2.258768 -0.000077 3 1 0 -1.168992 2.106509 -0.000081 4 1 0 -2.634238 0.044908 0.000032 5 1 0 -1.239880 -2.065547 -0.000079 6 1 0 1.278147 -2.303638 0.000125 7 5 0 0.702792 -1.266432 0.000007 8 5 0 -1.448315 0.024581 0.000025 9 7 0 -0.725233 -1.207991 -0.000029 10 7 0 -0.683651 1.232009 0.000009 11 7 0 1.408966 -0.024002 -0.000002 12 5 0 0.745422 1.241821 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2861692 5.2850134 2.6427956 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 198.1692357303 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684239925 A.U. after 13 cycles Convg = 0.2121D-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 -0.004351420 -0.007532826 0.000006637 2 1 0.002196450 -0.003790192 0.000007171 3 1 0.008725257 -0.000012080 0.000006019 4 1 0.002185648 0.003803276 -0.000001720 5 1 -0.004371485 0.007576720 -0.000003708 6 1 -0.004388538 -0.000000005 -0.000006240 7 5 0.002559378 0.000020643 0.000005655 8 5 -0.001206236 -0.002264697 -0.000005656 9 7 0.003961958 -0.007029570 0.000008117 10 7 -0.008109431 0.000034600 0.000001873 11 7 0.004103665 0.007025443 -0.000001077 12 5 -0.001305245 0.002168688 -0.000017070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725257 RMS 0.003736574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008747375 RMS 0.002340961 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= 9.09D-01 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4633D-01 Trust test= 9.09D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-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 --- 0.21827 0.22000 0.22000 0.29909 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43406 0.46095 0.46442 0.46462 0.46467 RFO step: Lambda=-6.82500047D-04 EMin= 2.28422306D-02 Quartic linear search produced a step of -0.07682. Iteration 1 RMS(Cart)= 0.00723799 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89005 0.00870 0.00583 0.01402 0.01986 1.90990 R2 2.24143 0.00438 -0.00443 0.01989 0.01546 2.25689 R3 1.89001 0.00873 0.00584 0.01409 0.01993 1.90994 R4 2.24140 0.00439 -0.00443 0.01991 0.01548 2.25688 R5 1.88997 0.00875 0.00585 0.01414 0.01999 1.90997 R6 2.24140 0.00439 -0.00443 0.01992 0.01549 2.25689 R7 2.70083 0.00120 -0.00165 0.00529 0.00363 2.70447 R8 2.70060 0.00125 -0.00166 0.00539 0.00373 2.70433 R9 2.70044 0.00130 -0.00165 0.00549 0.00384 2.70428 R10 2.70078 0.00122 -0.00163 0.00529 0.00366 2.70445 R11 2.70062 0.00123 -0.00168 0.00538 0.00370 2.70432 R12 2.70079 0.00120 -0.00164 0.00527 0.00362 2.70441 A1 2.11816 0.00015 -0.00071 0.00191 0.00120 2.11936 A2 2.11829 0.00015 -0.00070 0.00188 0.00119 2.11948 A3 2.04674 -0.00029 0.00140 -0.00379 -0.00239 2.04435 A4 2.11848 0.00012 -0.00070 0.00177 0.00107 2.11955 A5 2.11820 0.00014 -0.00072 0.00193 0.00121 2.11941 A6 2.04651 -0.00027 0.00142 -0.00371 -0.00228 2.04423 A7 2.07041 -0.00013 0.00070 -0.00181 -0.00111 2.06931 A8 2.07054 -0.00013 0.00072 -0.00187 -0.00115 2.06938 A9 2.14224 0.00026 -0.00142 0.00367 0.00226 2.14450 A10 2.07038 -0.00013 0.00072 -0.00183 -0.00111 2.06927 A11 2.07060 -0.00015 0.00072 -0.00197 -0.00126 2.06934 A12 2.14221 0.00029 -0.00143 0.00380 0.00237 2.14458 A13 2.07068 -0.00016 0.00070 -0.00197 -0.00127 2.06942 A14 2.07058 -0.00016 0.00070 -0.00194 -0.00124 2.06933 A15 2.14193 0.00033 -0.00140 0.00391 0.00251 2.14444 A16 2.11831 0.00014 -0.00070 0.00188 0.00118 2.11949 A17 2.11813 0.00016 -0.00072 0.00201 0.00129 2.11941 A18 2.04675 -0.00031 0.00142 -0.00389 -0.00247 2.04428 D1 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D2 3.14143 0.00000 0.00000 0.00009 0.00008 3.14151 D3 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D4 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D5 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D6 -3.14145 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D7 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D8 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00001 D9 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D10 -3.14155 0.00000 0.00004 -0.00008 -0.00003 -3.14159 D11 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D12 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 D13 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00004 D14 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D15 3.14145 0.00000 0.00002 0.00007 0.00009 3.14154 D16 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D17 -0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00003 D18 -3.14147 0.00000 -0.00005 -0.00003 -0.00007 -3.14154 D19 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D20 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00004 D21 0.00004 0.00000 -0.00006 0.00007 0.00001 0.00005 D22 3.14149 0.00000 0.00003 0.00004 0.00007 3.14156 D23 -3.14149 0.00000 -0.00005 0.00002 -0.00003 -3.14153 D24 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.008747 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.021660 0.001800 NO RMS Displacement 0.007237 0.001200 NO Predicted change in Energy=-3.808355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.629961 -1.664872 0.000448 2 1 0 0.903142 -1.859820 0.001361 3 1 0 2.001038 0.431351 0.000248 4 1 0 0.903447 2.722571 -0.001524 5 1 0 -1.629795 2.527856 -0.002228 6 1 0 -3.065150 0.431629 -0.001279 7 5 0 -1.870857 0.431488 -0.000965 8 5 0 0.306166 1.688364 -0.001058 9 7 0 -1.124430 1.652561 -0.001509 10 7 0 0.990341 0.431368 -0.000040 11 7 0 -1.124609 -0.789608 0.000067 12 5 0 0.306054 -0.825494 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540594 0.000000 3 H 4.192649 2.540638 0.000000 4 H 5.066341 4.582392 2.540551 0.000000 5 H 4.192728 5.066309 4.192647 2.540714 0.000000 6 H 2.540686 4.582367 5.066189 4.582377 2.540554 7 B 2.110155 3.597939 3.871895 3.598030 2.110183 8 B 3.872051 3.598055 2.110137 1.194290 2.110140 9 N 3.355730 4.055598 3.355579 2.292860 1.010710 10 N 3.355623 2.292848 1.010698 2.292850 3.355648 11 N 1.010676 2.292843 3.355654 4.055665 3.355710 12 B 2.110145 1.194297 2.110126 3.598006 3.872012 6 7 8 9 10 6 H 0.000000 7 B 1.194293 0.000000 8 B 3.597938 2.513795 0.000000 9 N 2.292830 1.431144 1.431044 0.000000 10 N 4.055491 2.861197 1.431131 2.442042 0.000000 11 N 2.292841 1.431070 2.861375 2.442170 2.442088 12 B 3.597969 2.513751 2.513859 2.861301 1.431067 11 12 11 N 0.000000 12 B 1.431113 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.276168 -0.823825 -0.000019 2 1 0 2.023655 1.704189 -0.000040 3 1 0 -0.424605 2.383063 -0.000034 4 1 0 -2.487708 0.900498 0.000014 5 1 0 -1.851551 -1.559286 -0.000005 6 1 0 0.463996 -2.604588 0.000057 7 5 0 0.254593 -1.428795 -0.000011 8 5 0 -1.364750 0.493935 0.000008 9 7 0 -1.078501 -0.908188 -0.000009 10 7 0 -0.247293 1.388040 0.000001 11 7 0 1.325817 -0.479879 0.000000 12 5 0 1.110133 0.934888 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2656889 5.2651883 2.6327193 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 197.6844532195 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 58756 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581447 A.U. after 12 cycles Convg = 0.9477D-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 0.000425879 0.000756744 0.000000650 2 1 0.000192137 -0.000325299 0.000003209 3 1 -0.000889097 -0.000011464 0.000001121 4 1 0.000185992 0.000330565 -0.000000215 5 1 0.000442940 -0.000779641 0.000000946 6 1 -0.000380338 -0.000001741 -0.000003427 7 5 0.000719967 0.000032787 0.000006607 8 5 -0.000311402 -0.000617391 -0.000001493 9 7 -0.000290354 0.000305297 -0.000000470 10 7 0.000472739 0.000024559 0.000002041 11 7 -0.000205673 -0.000385709 0.000000442 12 5 -0.000362789 0.000671292 -0.000009411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889097 RMS 0.000370908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000896659 RMS 0.000263048 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= -3.42D-04 DEPred=-3.81D-04 R= 8.97D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.1881D-01 1.3559D-01 Trust test= 8.97D-01 RLast= 4.52D-02 DXMaxT set to 5.46D-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 --- 0.21571 0.22000 0.22002 0.27711 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46328 0.46441 0.46461 0.46465 0.49172 RFO step: Lambda=-5.51271823D-06 EMin= 2.28422229D-02 Quartic linear search produced a step of -0.06076. Iteration 1 RMS(Cart)= 0.00071548 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90990 -0.00087 -0.00121 -0.00063 -0.00184 1.90806 R2 2.25689 0.00038 -0.00094 0.00205 0.00111 2.25800 R3 1.90994 -0.00089 -0.00121 -0.00068 -0.00190 1.90805 R4 2.25688 0.00038 -0.00094 0.00205 0.00111 2.25799 R5 1.90997 -0.00090 -0.00121 -0.00070 -0.00192 1.90805 R6 2.25689 0.00038 -0.00094 0.00206 0.00112 2.25800 R7 2.70447 -0.00044 -0.00022 -0.00070 -0.00092 2.70355 R8 2.70433 -0.00040 -0.00023 -0.00061 -0.00084 2.70349 R9 2.70428 -0.00033 -0.00023 -0.00045 -0.00069 2.70360 R10 2.70445 -0.00041 -0.00022 -0.00062 -0.00085 2.70360 R11 2.70432 -0.00040 -0.00022 -0.00059 -0.00082 2.70350 R12 2.70441 -0.00038 -0.00022 -0.00057 -0.00079 2.70362 A1 2.11936 0.00002 -0.00007 0.00014 0.00007 2.11942 A2 2.11948 0.00003 -0.00007 0.00019 0.00012 2.11960 A3 2.04435 -0.00005 0.00015 -0.00033 -0.00018 2.04417 A4 2.11955 0.00003 -0.00007 0.00014 0.00008 2.11963 A5 2.11941 0.00002 -0.00007 0.00013 0.00006 2.11947 A6 2.04423 -0.00005 0.00014 -0.00028 -0.00014 2.04409 A7 2.06931 -0.00004 0.00007 -0.00019 -0.00012 2.06918 A8 2.06938 -0.00003 0.00007 -0.00018 -0.00011 2.06927 A9 2.14450 0.00007 -0.00014 0.00037 0.00024 2.14473 A10 2.06927 0.00001 0.00007 0.00004 0.00011 2.06937 A11 2.06934 -0.00002 0.00008 -0.00016 -0.00008 2.06926 A12 2.14458 0.00001 -0.00014 0.00012 -0.00002 2.14455 A13 2.06942 -0.00003 0.00008 -0.00019 -0.00012 2.06930 A14 2.06933 0.00000 0.00008 -0.00002 0.00005 2.06939 A15 2.14444 0.00003 -0.00015 0.00021 0.00006 2.14450 A16 2.11949 0.00000 -0.00007 0.00006 -0.00001 2.11948 A17 2.11941 0.00000 -0.00008 0.00004 -0.00004 2.11938 A18 2.04428 0.00000 0.00015 -0.00010 0.00005 2.04433 D1 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D2 3.14151 0.00000 0.00000 0.00005 0.00004 3.14156 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 0.00010 0.00000 0.00001 -0.00008 -0.00008 0.00002 D6 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D7 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D10 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D13 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D14 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14158 D16 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D17 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D18 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D19 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D20 0.00004 0.00000 0.00000 -0.00008 -0.00007 -0.00004 D21 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D22 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D23 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14158 D24 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002647 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-4.031120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.629298 -1.663593 0.000457 2 1 0 0.903207 -1.859891 0.001370 3 1 0 1.999665 0.431277 0.000275 4 1 0 0.903549 2.722769 -0.001525 5 1 0 -1.629076 2.526455 -0.002231 6 1 0 -3.065392 0.431660 -0.001285 7 5 0 -1.870508 0.431469 -0.000935 8 5 0 0.306024 1.688024 -0.001069 9 7 0 -1.124205 1.652046 -0.001508 10 7 0 0.989971 0.431414 -0.000044 11 7 0 -1.124398 -0.789191 0.000063 12 5 0 0.305849 -0.825044 0.000520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582684 5.065057 4.582758 2.539916 7 B 2.108902 3.597754 3.870174 3.597979 2.108853 8 B 3.870247 3.597824 2.108990 1.194878 2.108928 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 N 3.354046 2.292948 1.009695 2.292985 3.353894 11 N 1.009704 2.292942 3.354000 4.055421 3.353836 12 B 2.109018 1.194883 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 B 1.194884 0.000000 8 B 3.597901 2.513209 0.000000 9 N 2.292935 1.430657 1.430681 0.000000 10 N 4.055362 2.860479 1.430683 2.441246 0.000000 11 N 2.293018 1.430626 2.860543 2.441238 2.441400 12 B 3.597856 2.513037 2.513069 2.860251 1.430633 11 12 11 N 0.000000 12 B 1.430696 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059685 1.269014 -0.000006 2 1 0 -0.075669 2.644653 -0.000011 3 1 0 -2.128813 1.149235 0.000013 4 1 0 -2.252656 -1.387903 0.000017 5 1 0 0.069286 -2.418103 -0.000022 6 1 0 2.328229 -1.256919 0.000038 7 5 0 1.276829 -0.689201 0.000013 8 5 0 -1.235351 -0.761147 0.000000 9 7 0 0.040332 -1.408822 -0.000014 10 7 0 -1.240352 0.669527 0.000010 11 7 0 1.200049 0.739363 0.000000 12 5 0 -0.041531 1.450257 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688998 5.2681273 2.6342568 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 197.7453063243 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. SCF Done: E(RB3LYP) = -242.684597886 A.U. after 11 cycles Convg = 0.1439D-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 0.000013117 -0.000004657 0.000000444 2 1 0.000060128 -0.000099963 -0.000000870 3 1 0.000007166 0.000003592 0.000000135 4 1 0.000049133 0.000101349 -0.000000656 5 1 0.000002498 0.000008594 0.000000478 6 1 -0.000114306 -0.000004745 -0.000000169 7 5 0.000218462 0.000028998 -0.000001524 8 5 -0.000112731 -0.000206146 0.000000837 9 7 0.000030360 0.000017619 0.000000867 10 7 -0.000051788 0.000027332 -0.000001699 11 7 0.000018348 -0.000012504 -0.000000666 12 5 -0.000120386 0.000140531 0.000002824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218462 RMS 0.000071279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116634 RMS 0.000035862 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= -1.64D-05 DEPred=-4.03D-06 R= 4.08D+00 SS= 1.41D+00 RLast= 4.32D-03 DXNew= 9.1881D-01 1.2953D-02 Trust test= 4.08D+00 RLast= 4.32D-03 DXMaxT set to 5.46D-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 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.21733 0.21996 0.22068 0.25989 0.33713 Eigenvalues --- 0.33719 0.33723 0.33724 0.42068 0.42298 Eigenvalues --- 0.43668 0.46444 0.46461 0.46531 0.49704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.28294982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07689 -0.07689 Iteration 1 RMS(Cart)= 0.00010371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90806 0.00000 -0.00014 0.00010 -0.00005 1.90802 R2 2.25800 0.00012 0.00009 0.00036 0.00045 2.25845 R3 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R4 2.25799 0.00011 0.00009 0.00035 0.00044 2.25843 R5 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R6 2.25800 0.00011 0.00009 0.00036 0.00044 2.25845 R7 2.70355 -0.00004 -0.00007 -0.00004 -0.00011 2.70344 R8 2.70349 -0.00002 -0.00006 0.00003 -0.00004 2.70345 R9 2.70360 -0.00009 -0.00005 -0.00016 -0.00022 2.70338 R10 2.70360 -0.00007 -0.00007 -0.00010 -0.00017 2.70343 R11 2.70350 -0.00004 -0.00006 -0.00003 -0.00009 2.70342 R12 2.70362 -0.00008 -0.00006 -0.00012 -0.00018 2.70344 A1 2.11942 -0.00001 0.00001 -0.00005 -0.00005 2.11937 A2 2.11960 -0.00002 0.00001 -0.00014 -0.00013 2.11946 A3 2.04417 0.00004 -0.00001 0.00019 0.00018 2.04435 A4 2.11963 -0.00002 0.00001 -0.00013 -0.00012 2.11951 A5 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A6 2.04409 0.00003 -0.00001 0.00012 0.00011 2.04419 A7 2.06918 0.00003 -0.00001 0.00014 0.00013 2.06931 A8 2.06927 0.00001 -0.00001 0.00006 0.00006 2.06933 A9 2.14473 -0.00004 0.00002 -0.00020 -0.00019 2.14455 A10 2.06937 -0.00001 0.00001 -0.00004 -0.00004 2.06934 A11 2.06926 0.00000 -0.00001 0.00002 0.00001 2.06927 A12 2.14455 0.00000 0.00000 0.00002 0.00002 2.14458 A13 2.06930 0.00003 -0.00001 0.00015 0.00015 2.06945 A14 2.06939 0.00000 0.00000 -0.00004 -0.00004 2.06935 A15 2.14450 -0.00003 0.00000 -0.00011 -0.00011 2.14439 A16 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11946 A17 2.11938 0.00000 0.00000 0.00003 0.00003 2.11941 A18 2.04433 0.00000 0.00000 -0.00002 -0.00001 2.04432 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D4 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D5 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D7 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D18 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00000 D21 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.206132D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,10) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,9) 1.4307 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R11 R(10,12) 1.4306 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(6,7,9) 121.4339 -DE/DX = 0.0 ! ! A2 A(6,7,11) 121.4439 -DE/DX = 0.0 ! ! A3 A(9,7,11) 117.1222 -DE/DX = 0.0 ! ! A4 A(4,8,9) 121.4457 -DE/DX = 0.0 ! ! A5 A(4,8,10) 121.4367 -DE/DX = 0.0 ! ! A6 A(9,8,10) 117.1176 -DE/DX = 0.0 ! ! A7 A(5,9,7) 118.5554 -DE/DX = 0.0 ! ! A8 A(5,9,8) 118.5605 -DE/DX = 0.0 ! ! A9 A(7,9,8) 122.884 -DE/DX = 0.0 ! ! A10 A(3,10,8) 118.5663 -DE/DX = 0.0 ! ! A11 A(3,10,12) 118.5598 -DE/DX = 0.0 ! ! A12 A(8,10,12) 122.8739 -DE/DX = 0.0 ! ! A13 A(1,11,7) 118.5621 -DE/DX = 0.0 ! ! A14 A(1,11,12) 118.5672 -DE/DX = 0.0 ! ! A15 A(7,11,12) 122.8707 -DE/DX = 0.0 ! ! A16 A(2,12,10) 121.437 -DE/DX = 0.0 ! ! A17 A(2,12,11) 121.4314 -DE/DX = 0.0 ! ! A18 A(10,12,11) 117.1316 -DE/DX = 0.0 ! ! D1 D(6,7,9,5) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,7,9,8) 179.9979 -DE/DX = 0.0 ! ! D3 D(11,7,9,5) 179.9989 -DE/DX = 0.0 ! ! D4 D(11,7,9,8) -0.0026 -DE/DX = 0.0 ! ! D5 D(6,7,11,1) 0.0011 -DE/DX = 0.0 ! ! D6 D(6,7,11,12) -179.9993 -DE/DX = 0.0 ! ! D7 D(9,7,11,1) -179.9984 -DE/DX = 0.0 ! ! D8 D(9,7,11,12) 0.0012 -DE/DX = 0.0 ! ! D9 D(4,8,9,5) 0.0008 -DE/DX = 0.0 ! ! D10 D(4,8,9,7) -179.9977 -DE/DX = 0.0 ! ! D11 D(10,8,9,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,8,9,7) 0.0015 -DE/DX = 0.0 ! ! D13 D(4,8,10,3) -0.0012 -DE/DX = 0.0 ! ! D14 D(4,8,10,12) 180.0002 -DE/DX = 0.0 ! ! D15 D(9,8,10,3) 179.9995 -DE/DX = 0.0 ! ! D16 D(9,8,10,12) 0.0009 -DE/DX = 0.0 ! ! D17 D(3,10,12,2) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,10,12,11) -180.0008 -DE/DX = 0.0 ! ! D19 D(8,10,12,2) 179.9997 -DE/DX = 0.0 ! ! D20 D(8,10,12,11) -0.0022 -DE/DX = 0.0 ! ! D21 D(1,11,12,2) -0.0012 -DE/DX = 0.0 ! ! D22 D(1,11,12,10) 180.0007 -DE/DX = 0.0 ! ! D23 D(7,11,12,2) -180.0008 -DE/DX = 0.0 ! ! D24 D(7,11,12,10) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.629298 -1.663593 0.000457 2 1 0 0.903207 -1.859891 0.001370 3 1 0 1.999665 0.431277 0.000275 4 1 0 0.903549 2.722769 -0.001525 5 1 0 -1.629076 2.526455 -0.002231 6 1 0 -3.065392 0.431660 -0.001285 7 5 0 -1.870508 0.431469 -0.000935 8 5 0 0.306024 1.688024 -0.001069 9 7 0 -1.124205 1.652046 -0.001508 10 7 0 0.989971 0.431414 -0.000044 11 7 0 -1.124398 -0.789191 0.000063 12 5 0 0.305849 -0.825044 0.000520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582684 5.065057 4.582758 2.539916 7 B 2.108902 3.597754 3.870174 3.597979 2.108853 8 B 3.870247 3.597824 2.108990 1.194878 2.108928 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 N 3.354046 2.292948 1.009695 2.292985 3.353894 11 N 1.009704 2.292942 3.354000 4.055421 3.353836 12 B 2.109018 1.194883 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 B 1.194884 0.000000 8 B 3.597901 2.513209 0.000000 9 N 2.292935 1.430657 1.430681 0.000000 10 N 4.055362 2.860479 1.430683 2.441246 0.000000 11 N 2.293018 1.430626 2.860543 2.441238 2.441400 12 B 3.597856 2.513037 2.513069 2.860251 1.430633 11 12 11 N 0.000000 12 B 1.430696 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059685 1.269014 -0.000006 2 1 0 -0.075669 2.644653 -0.000011 3 1 0 -2.128813 1.149235 0.000013 4 1 0 -2.252656 -1.387903 0.000017 5 1 0 0.069286 -2.418103 -0.000022 6 1 0 2.328229 -1.256919 0.000038 7 5 0 1.276829 -0.689201 0.000013 8 5 0 -1.235351 -0.761147 0.000000 9 7 0 0.040332 -1.408822 -0.000014 10 7 0 -1.240352 0.669527 0.000010 11 7 0 1.200049 0.739363 0.000000 12 5 0 -0.041531 1.450257 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688998 5.2681273 2.6342568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88502 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455270 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 8 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 9 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 10 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 11 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H -0.030045 0.000831 0.002243 0.002242 0.356206 -0.030036 2 H 0.002908 0.002907 -0.000062 -0.037335 -0.037336 0.383129 3 H 0.000832 -0.030037 0.002242 0.356197 0.002241 -0.030052 4 H 0.002907 0.383123 -0.037317 -0.037331 -0.000062 0.002907 5 H -0.030047 -0.030044 0.356193 0.002242 0.002242 0.000833 6 H 0.383118 0.002908 -0.037331 -0.000062 -0.037323 0.002906 7 B 3.477682 -0.009030 0.460188 -0.017040 0.460193 -0.009012 8 B -0.009030 3.477636 0.460201 0.460147 -0.017026 -0.009018 9 N 0.460188 0.460201 6.334981 -0.026636 -0.026659 -0.017046 10 N -0.017040 0.460147 -0.026636 6.334996 -0.026637 0.460208 11 N 0.460193 -0.017026 -0.026659 -0.026637 6.335002 0.460186 12 B -0.009012 -0.009018 -0.017046 0.460208 0.460186 3.477730 Mulliken atomic charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 B 0.307346 8 B 0.307402 9 N -0.470995 10 N -0.470991 11 N -0.471027 12 B 0.307265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220623 8 B 0.220698 9 N -0.220617 10 N -0.220612 11 N -0.220640 12 B 0.220548 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2334 YYY= -14.3370 ZZZ= 0.0000 XYY= 1.2334 XXY= 14.3384 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453063243D+02 E-N=-9.594932492065D+02 KE= 2.403800901365D+02 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|MC1210|24-Jan-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|H ,-1.6292982973,-1.6635930914,0.0004568242|H,0.9032071715,-1.8598910909 ,0.0013700946|H,1.9996654268,0.4312772376,0.0002754328|H,0.9035487529, 2.7227692269,-0.0015248507|H,-1.6290762741,2.526455028,-0.002231252|H, -3.0653916976,0.4316595327,-0.0012849567|B,-1.8705081518,0.4314685591, -0.0009352594|B,0.3060235456,1.6880239106,-0.0010688695|N,-1.124204894 5,1.6520460655,-0.0015078536|N,0.9899705715,0.4314140521,-0.0000435176 |N,-1.124398397,-0.7891913044,0.0000632723|B,0.305848604,-0.8250441259 ,0.0005199356||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6845979|RMSD =1.439e-009|RMSF=7.128e-005|Dipole=0.0000195,0.0001167,-0.0000142|Quad rupole=0.887084,0.8864615,-1.7735455,0.0007182,0.0008619,-0.0017042|PG =C01 [X(B3H6N3)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 19:14:57 2013.