Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66154/Gau-18683.inp -scrdir=/home/scan-user-1/run/66154/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18684. 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 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2950163.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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+freq ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.60318 -1.37967 0.00045 H 1.89125 -1.37986 0.00132 H 3.13896 0.78048 0.00063 H 1.89183 2.94105 -0.00126 H -0.60332 2.94111 -0.00263 H -1.8504 0.78081 -0.00086 N -0.05342 -0.42735 0. N 2.03928 0.7804 0. N -0.0532 1.98883 -0.00168 B 1.34174 -0.42735 0. B 1.34163 1.98891 -0.0012 B -0.7508 0.78063 -0.00068 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(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,9) 1.0998 estimate D2E/DX2 ! ! R6 R(6,12) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3952 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3947 estimate D2E/DX2 ! ! R10 R(8,11) 1.3954 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! A1 A(1,7,10) 119.9972 estimate D2E/DX2 ! ! A2 A(1,7,12) 120.0043 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9985 estimate D2E/DX2 ! ! A4 A(3,8,10) 120.0128 estimate D2E/DX2 ! ! A5 A(3,8,11) 119.993 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9942 estimate D2E/DX2 ! ! A7 A(5,9,11) 120.0113 estimate D2E/DX2 ! ! A8 A(5,9,12) 119.984 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0047 estimate D2E/DX2 ! ! A10 A(2,10,7) 119.9808 estimate D2E/DX2 ! ! A11 A(2,10,8) 120.0106 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0086 estimate D2E/DX2 ! ! A13 A(4,11,8) 119.9811 estimate D2E/DX2 ! ! A14 A(4,11,9) 120.0249 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.994 estimate D2E/DX2 ! ! A16 A(6,12,7) 120.008 estimate D2E/DX2 ! ! A17 A(6,12,9) 119.992 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0 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(12,7,10,2) 179.9532 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0323 estimate D2E/DX2 ! ! D5 D(1,7,12,6) -0.0056 estimate D2E/DX2 ! ! D6 D(1,7,12,9) -179.9798 estimate D2E/DX2 ! ! D7 D(10,7,12,6) 179.9892 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 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(11,8,10,2) -179.9777 estimate D2E/DX2 ! ! D12 D(11,8,10,7) -0.0568 estimate D2E/DX2 ! ! D13 D(3,8,11,4) -0.0151 estimate D2E/DX2 ! ! D14 D(3,8,11,9) -179.9846 estimate D2E/DX2 ! ! D15 D(10,8,11,4) -179.9964 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0341 estimate D2E/DX2 ! ! D17 D(5,9,11,4) 0.0311 estimate D2E/DX2 ! ! D18 D(5,9,11,8) -179.9995 estimate D2E/DX2 ! ! D19 D(12,9,11,4) -179.9563 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0131 estimate D2E/DX2 ! ! D21 D(5,9,12,6) 0.0007 estimate D2E/DX2 ! ! D22 D(5,9,12,7) 179.975 estimate D2E/DX2 ! ! D23 D(11,9,12,6) 179.9881 estimate D2E/DX2 ! ! D24 D(11,9,12,7) -0.0376 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 -0.603178 -1.379667 0.000450 2 1 0 1.891249 -1.379863 0.001315 3 1 0 3.138959 0.780481 0.000634 4 1 0 1.891825 2.941053 -0.001258 5 1 0 -0.603322 2.941113 -0.002631 6 1 0 -1.850405 0.780809 -0.000862 7 7 0 -0.053419 -0.427350 0.000000 8 7 0 2.039279 0.780401 0.000000 9 7 0 -0.053200 1.988832 -0.001678 10 5 0 1.341741 -0.427350 0.000000 11 5 0 1.341625 1.988910 -0.001199 12 5 0 -0.750801 0.780626 -0.000682 --------------------------------------------------------------------- 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 N 1.099610 2.165414 3.413229 3.889745 3.413055 8 N 3.412986 2.165330 1.099680 2.165678 3.413506 9 N 3.413102 3.889601 3.413209 2.165606 1.099761 10 B 2.165553 1.099655 2.165375 3.413024 3.889707 11 B 3.889675 3.413316 2.165806 1.099680 2.165528 12 B 2.165331 3.412938 3.889760 3.413344 2.165516 6 7 8 9 10 6 H 0.000000 7 N 2.165365 0.000000 8 N 3.889684 2.416205 0.000000 9 N 2.165471 2.416183 2.416356 0.000000 10 B 3.413128 1.395160 1.394712 2.789946 0.000000 11 B 3.412999 2.790065 1.395427 1.394825 2.416260 12 B 1.099604 1.394829 2.790080 1.395138 2.416183 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 0.295934 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 7 0 0.165583 1.385123 0.000001 8 7 0 -1.282472 -0.549091 0.000162 9 7 0 1.116798 -0.835941 -0.000163 10 5 0 -1.116862 0.835754 -0.000396 11 5 0 -0.165308 -1.385251 -0.000081 12 5 0 1.282286 0.549347 0.000275 --------------------------------------------------------------------- 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=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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643812791 A.U. after 11 cycles Convg = 0.7456D-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 0.80877 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 -- 2.28915 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 0.470679 -0.005325 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005325 0.798093 -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 0.001016 0.004380 -0.029146 0.380282 -0.029175 0.004380 12 B -0.029182 0.004385 0.001016 0.004374 -0.029163 0.380287 7 8 9 10 11 12 1 H 0.342416 0.002078 0.002080 -0.029156 0.001016 -0.029182 2 H -0.045384 -0.045349 -0.000057 0.380292 0.004380 0.004385 3 H 0.002080 0.342393 0.002076 -0.029182 -0.029146 0.001016 4 H -0.000056 -0.045367 -0.045315 0.004381 0.380282 0.004374 5 H 0.002078 0.002079 0.342381 0.001015 -0.029175 -0.029163 6 H -0.045342 -0.000056 -0.045366 0.004380 0.004380 0.380287 7 N 6.286823 -0.020930 -0.020950 0.479082 -0.022881 0.479387 8 N -0.020930 6.287007 -0.020945 0.479407 0.478999 -0.022879 9 N -0.020950 -0.020945 6.286837 -0.022877 0.479382 0.479088 10 B 0.479082 0.479407 -0.022877 3.484342 -0.011206 -0.011210 11 B -0.022881 0.478999 0.479382 -0.011206 3.484302 -0.011207 12 B 0.479387 -0.022879 0.479088 -0.011210 -0.011207 3.484380 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 -0.436324 8 N -0.436437 9 N -0.436337 10 B 0.270731 11 B 0.270873 12 B 0.270724 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 -0.185420 10 B 0.185376 11 B 0.185569 12 B 0.185405 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= -5.5508 YYY= 14.9093 ZZZ= -0.0002 XYY= 5.5559 XXY= -14.9128 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= 0.0053 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= 2.014996897819D+02 E-N=-9.674877946949D+02 KE= 2.408025002464D+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 0.031081337 0.053837213 -0.000022923 2 1 0.029333411 -0.050816649 0.000017907 3 1 -0.062200851 -0.000010348 -0.000042150 4 1 0.029319263 0.050790035 -0.000024227 5 1 0.031145482 -0.053878575 0.000062530 6 1 -0.058707155 0.000007311 0.000005885 7 7 -0.035223027 -0.061300029 0.000002690 8 7 0.070659755 0.000437296 -0.000007021 9 7 -0.035527866 0.061237274 -0.000067223 10 5 -0.002405856 0.003728515 0.000089376 11 5 -0.002012101 -0.004156564 0.000029970 12 5 0.004537608 0.000124520 -0.000044816 ------------------------------------------------------------------- Cartesian Forces: Max 0.070659755 RMS 0.032059045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062232993 RMS 0.023186934 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=-6.91847907D-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)= 0.04846133 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 -0.06217 0.00000 -0.11197 -0.11197 1.96599 R2 2.07805 0.05868 0.00000 0.10570 0.10570 2.18375 R3 2.07809 -0.06220 0.00000 -0.11206 -0.11206 1.96603 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 2.63562 0.03153 0.00000 0.04321 0.04321 2.67883 R10 2.63697 0.03106 0.00000 0.04264 0.04264 2.67962 R11 2.63584 0.03143 0.00000 0.04307 0.04307 2.67891 R12 2.63643 0.03129 0.00000 0.04293 0.04293 2.67936 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 2.09459 -0.00580 0.00000 -0.01470 -0.01470 2.07989 A8 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07954 A9 2.09448 0.01157 0.00000 0.02928 0.02928 2.12376 A10 2.09406 0.00582 0.00000 0.01473 0.01473 2.10878 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 2.09407 0.00580 0.00000 0.01471 0.01471 2.10878 A14 2.09483 0.00575 0.00000 0.01454 0.01454 2.10937 A15 2.09429 -0.01154 0.00000 -0.02925 -0.02925 2.06504 A16 2.09453 0.00579 0.00000 0.01465 0.01465 2.10918 A17 2.09426 0.00579 0.00000 0.01466 0.01466 2.10891 A18 2.09440 -0.01158 0.00000 -0.02930 -0.02930 2.06509 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 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D18 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D19 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D20 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D21 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D22 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D23 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D24 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 Item Value Threshold Converged? Maximum Force 0.062233 0.000015 NO RMS Force 0.023187 0.000010 NO Maximum Displacement 0.171118 0.000060 NO RMS Displacement 0.048535 0.000040 NO Predicted change in Energy=-3.522280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.578851 -1.337569 0.000416 2 1 0 1.936535 -1.458263 0.001369 3 1 0 3.090227 0.780588 0.000522 4 1 0 1.937065 3.019390 -0.001322 5 1 0 -0.578861 2.898946 -0.002544 6 1 0 -1.940957 0.780856 -0.000941 7 7 0 -0.058714 -0.436570 0.000017 8 7 0 2.049846 0.780500 -0.000001 9 7 0 -0.058503 1.998004 -0.001655 10 5 0 1.359002 -0.457343 0.000141 11 5 0 1.358963 2.018798 -0.001172 12 5 0 -0.785396 0.780654 -0.000742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518280 0.000000 3 H 4.236593 2.518622 0.000000 4 H 5.031195 4.477654 2.518337 0.000000 5 H 4.236516 5.031153 4.236704 2.518808 0.000000 6 H 2.518542 4.477566 5.031184 4.477732 2.518256 7 N 1.040356 2.241623 3.375989 3.990839 3.375830 8 N 3.375835 2.241629 1.040381 2.241729 3.376081 9 N 3.375917 3.990735 3.375887 2.241768 1.040418 10 B 2.128396 1.155590 2.128289 3.524462 3.875564 11 B 3.875606 3.524705 2.128484 1.155590 2.128339 12 B 2.128269 3.524437 3.875623 3.524731 2.128338 6 7 8 9 10 6 H 0.000000 7 N 2.241643 0.000000 8 N 3.990803 2.434602 0.000000 9 N 2.241669 2.434575 2.434637 0.000000 10 B 3.524608 1.417868 1.417575 2.835146 0.000000 11 B 3.524481 2.835249 1.417993 1.417619 2.476141 12 B 1.155561 1.417639 2.835242 1.417856 2.476101 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 1.357537 2.034668 -0.000018 2 1 0 -1.144771 2.317853 0.000127 3 1 0 -2.440897 0.158335 0.000353 4 1 0 -1.434999 -2.150385 0.000254 5 1 0 1.083449 -2.192972 -0.000310 6 1 0 2.579728 -0.167445 0.000356 7 7 0 0.780195 1.169210 -0.000001 8 7 0 -1.402690 0.091111 0.000133 9 7 0 0.622471 -1.260251 -0.000140 10 5 0 -0.633206 1.281663 -0.000303 11 5 0 -0.793371 -1.189292 -0.000057 12 5 0 1.426601 -0.092480 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537550 5.3536394 2.6768487 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 199.1096801520 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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678828435 A.U. after 12 cycles Convg = 0.6946D-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 0.012752953 0.022094540 -0.000006658 2 1 0.010561794 -0.018279095 -0.000012433 3 1 -0.025529224 -0.000009493 -0.000016818 4 1 0.010540633 0.018284617 -0.000017453 5 1 0.012791575 -0.022119707 0.000029520 6 1 -0.021123723 -0.000000873 0.000005389 7 7 -0.013405173 -0.023384830 -0.000009016 8 7 0.026949937 0.000213482 -0.000024731 9 7 -0.013600758 0.023366754 -0.000023064 10 5 -0.000817999 0.001156267 0.000084691 11 5 -0.000588254 -0.001396600 0.000028656 12 5 0.001468239 0.000074939 -0.000038083 ------------------------------------------------------------------- Cartesian Forces: Max 0.026949937 RMS 0.012341360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025552034 RMS 0.008773996 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=-1.65302451D-04 EMin= 2.28422343D-02 Quartic linear search produced a step of 0.59664. Iteration 1 RMS(Cart)= 0.02877657 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00007772 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 2.24158 R3 1.96603 -0.02553 -0.06686 -0.00936 -0.07622 1.88981 R4 2.18375 0.02111 0.06304 -0.00520 0.05783 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 -0.00416 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 2.67891 0.01069 0.02570 -0.00401 0.02169 2.70060 R12 2.67936 0.01059 0.02561 -0.00415 0.02146 2.70082 A1 2.07970 -0.00228 -0.00874 -0.00052 -0.00926 2.07044 A2 2.07983 -0.00228 -0.00874 -0.00056 -0.00929 2.07053 A3 2.12366 0.00455 0.01748 0.00108 0.01856 2.14221 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 2.07989 -0.00229 -0.00877 -0.00055 -0.00932 2.07057 A8 2.07954 -0.00226 -0.00870 -0.00043 -0.00913 2.07041 A9 2.12376 0.00454 0.01747 0.00098 0.01845 2.14221 A10 2.10878 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 2.04659 A13 2.10878 0.00229 0.00878 0.00062 0.00940 2.11818 A14 2.10937 0.00225 0.00868 0.00038 0.00905 2.11842 A15 2.06504 -0.00454 -0.01745 -0.00100 -0.01845 2.04659 A16 2.10918 0.00227 0.00874 0.00047 0.00921 2.11839 A17 2.10891 0.00228 0.00875 0.00056 0.00931 2.11822 A18 2.06509 -0.00456 -0.01748 -0.00103 -0.01851 2.04658 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 0.00043 -0.00001 -0.00007 -0.00035 -0.00041 0.00002 D18 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D19 -3.14098 -0.00001 -0.00009 -0.00048 -0.00058 -3.14156 D20 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00008 D21 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D22 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D23 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D24 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 Item Value Threshold Converged? Maximum Force 0.025552 0.000015 NO RMS Force 0.008774 0.000010 NO Maximum Displacement 0.093554 0.000060 NO RMS Displacement 0.028804 0.000040 NO Predicted change in Energy=-5.959280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.560418 -1.305615 0.000388 2 1 0 1.961356 -1.501126 0.001340 3 1 0 3.053274 0.780609 0.000219 4 1 0 1.961719 3.062248 -0.001498 5 1 0 -0.560287 2.867004 -0.002297 6 1 0 -1.990463 0.780857 -0.001212 7 7 0 -0.060393 -0.439534 0.000072 8 7 0 2.053229 0.780559 -0.000016 9 7 0 -0.060239 2.000973 -0.001526 10 5 0 1.368409 -0.473764 0.000596 11 5 0 1.368451 2.035071 -0.001032 12 5 0 -0.804281 0.780708 -0.000946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529342 0.000000 3 H 4.172661 2.529546 0.000000 4 H 5.043749 4.563375 2.529302 0.000000 5 H 4.172619 5.043734 4.172633 2.529552 0.000000 6 H 2.529505 4.563368 5.043737 4.563385 2.529311 7 N 1.000061 2.283517 3.344200 4.043688 3.344113 8 N 3.344140 2.283535 1.000045 2.283523 3.344207 9 N 3.344205 4.043706 3.344137 2.283554 1.000028 10 B 2.100560 1.186196 2.100529 3.585442 3.857539 11 B 3.857554 3.585559 2.100548 1.186194 2.100510 12 B 2.100526 3.585459 3.857555 3.585551 2.100516 6 7 8 9 10 6 H 0.000000 7 N 2.283534 0.000000 8 N 4.043692 2.440497 0.000000 9 N 2.283517 2.440508 2.440525 0.000000 10 B 3.585541 1.429212 1.429092 2.857511 0.000000 11 B 3.585438 2.857494 1.429238 1.429098 2.508836 12 B 1.186183 1.429111 2.857510 1.429212 2.508841 11 12 11 B 0.000000 12 B 2.508823 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 -0.290098 2.391551 -0.000085 2 1 0 -2.423678 1.033093 -0.000078 3 1 0 -1.926075 -1.447027 -0.000081 4 1 0 0.317140 -2.615510 0.000029 5 1 0 2.216188 -0.944507 -0.000077 6 1 0 2.106506 1.582424 0.000127 7 7 0 -0.169631 1.398772 -0.000004 8 7 0 -1.126577 -0.846285 0.000009 9 7 0 1.296200 -0.552489 -0.000028 10 5 0 -1.332510 0.567892 0.000033 11 5 0 0.174453 -1.437929 0.000024 12 5 0 1.158071 0.870033 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2855104 5.2854305 2.6427352 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 198.1678211389 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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684238421 A.U. after 12 cycles Convg = 0.4235D-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 -0.004413436 -0.007636743 0.000006692 2 1 0.002171215 -0.003750900 0.000007417 3 1 0.008834466 -0.000006039 0.000006064 4 1 0.002160988 0.003757135 -0.000001695 5 1 -0.004420742 0.007667612 -0.000003809 6 1 -0.004339854 -0.000003917 -0.000006271 7 7 0.004122865 0.007071699 -0.000000753 8 7 -0.008212052 0.000066198 0.000002066 9 7 0.004072771 -0.007135557 0.000008200 10 5 -0.001312842 0.002178009 -0.000017983 11 5 -0.001225653 -0.002250055 -0.000005593 12 5 0.002562274 0.000042558 0.000005664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834466 RMS 0.003771743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008850718 RMS 0.002357378 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 5.4787D-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 --- 0.43424 0.46102 0.46442 0.46462 0.46467 RFO step: Lambda=-6.83586068D-04 EMin= 2.28422297D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00723371 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000150 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 0.02011 1.90996 R2 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R3 1.88981 0.00883 0.00606 0.01409 0.02016 1.90997 R4 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R5 1.88978 0.00885 0.00607 0.01413 0.02020 1.90998 R6 2.24156 0.00434 -0.00460 0.01994 0.01533 2.25689 R7 2.70082 0.00120 -0.00171 0.00532 0.00362 2.70444 R8 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R9 2.70059 0.00125 -0.00173 0.00545 0.00372 2.70432 R10 2.70087 0.00117 -0.00169 0.00526 0.00357 2.70443 R11 2.70060 0.00124 -0.00173 0.00543 0.00370 2.70430 R12 2.70082 0.00119 -0.00171 0.00532 0.00361 2.70443 A1 2.07044 -0.00013 0.00074 -0.00187 -0.00114 2.06930 A2 2.07053 -0.00014 0.00074 -0.00191 -0.00117 2.06936 A3 2.14221 0.00027 -0.00148 0.00378 0.00231 2.14452 A4 2.07059 -0.00014 0.00074 -0.00194 -0.00120 2.06939 A5 2.07040 -0.00013 0.00073 -0.00186 -0.00113 2.06927 A6 2.14220 0.00028 -0.00148 0.00381 0.00233 2.14453 A7 2.07057 -0.00014 0.00074 -0.00193 -0.00118 2.06939 A8 2.07041 -0.00013 0.00073 -0.00185 -0.00112 2.06928 A9 2.14221 0.00027 -0.00147 0.00378 0.00231 2.14451 A10 2.11820 0.00014 -0.00075 0.00196 0.00121 2.11941 A11 2.11840 0.00013 -0.00073 0.00185 0.00112 2.11952 A12 2.04659 -0.00028 0.00148 -0.00381 -0.00233 2.04426 A13 2.11818 0.00015 -0.00075 0.00197 0.00122 2.11940 A14 2.11842 0.00013 -0.00072 0.00181 0.00109 2.11951 A15 2.04659 -0.00027 0.00147 -0.00378 -0.00231 2.04428 A16 2.11839 0.00013 -0.00073 0.00185 0.00112 2.11950 A17 2.11822 0.00014 -0.00074 0.00193 0.00119 2.11941 A18 2.04658 -0.00027 0.00147 -0.00378 -0.00230 2.04427 D1 0.00005 0.00000 -0.00006 0.00007 0.00001 0.00005 D2 3.14148 0.00000 0.00003 0.00004 0.00007 3.14156 D3 -3.14149 0.00000 -0.00006 0.00002 -0.00003 -3.14153 D4 -0.00006 0.00000 0.00004 0.00000 0.00003 -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 -0.00006 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 0.00002 0.00000 0.00003 -0.00007 -0.00003 -0.00001 D18 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D19 -3.14156 0.00000 0.00005 -0.00008 -0.00003 -3.14159 D20 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00002 D21 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D22 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D23 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D24 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.008851 0.000015 NO RMS Force 0.002357 0.000010 NO Maximum Displacement 0.021858 0.000060 NO RMS Displacement 0.007233 0.000040 NO Predicted change in Energy=-3.845140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.566215 -1.315623 0.000447 2 1 0 1.966876 -1.510629 0.001362 3 1 0 3.064840 0.780591 0.000249 4 1 0 1.967176 3.071768 -0.001526 5 1 0 -0.566056 2.877062 -0.002227 6 1 0 -2.001445 0.780840 -0.001278 7 7 0 -0.060845 -0.440337 0.000066 8 7 0 2.054130 0.780574 -0.000039 9 7 0 -0.060696 2.001755 -0.001509 10 5 0 1.369829 -0.476275 0.000567 11 5 0 1.369912 2.037540 -0.001058 12 5 0 -0.807150 0.780723 -0.000966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540586 0.000000 3 H 4.192693 2.540712 0.000000 4 H 5.066288 4.582398 2.540544 0.000000 5 H 4.192686 5.066320 4.192685 2.540704 0.000000 6 H 2.540678 4.582403 5.066286 4.582391 2.540569 7 N 1.010705 2.292854 3.355678 4.055583 3.355649 8 N 3.355630 2.292865 1.010711 2.292844 3.355688 9 N 3.355674 4.055601 3.355626 2.292857 1.010719 10 B 2.110159 1.194301 2.110160 3.597977 3.872019 11 B 3.871988 3.598038 2.110144 1.194300 2.110159 12 B 2.110147 3.597988 3.871990 3.598023 2.110158 6 7 8 9 10 6 H 0.000000 7 N 2.292860 0.000000 8 N 4.055575 2.442078 0.000000 9 N 2.292846 2.442093 2.442084 0.000000 10 B 3.598032 1.431126 1.431062 2.861301 0.000000 11 B 3.597964 2.861283 1.431125 1.431056 2.513816 12 B 1.194296 1.431069 2.861280 1.431123 2.513819 11 12 11 B 0.000000 12 B 2.513799 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 -1.423405 1.957916 -0.000020 2 1 0 -2.631089 -0.277275 -0.000039 3 1 0 -0.983876 -2.211675 -0.000033 4 1 0 1.555656 -2.139946 0.000013 5 1 0 2.407323 0.253762 -0.000004 6 1 0 1.075414 2.417211 0.000059 7 7 0 -0.829064 1.140430 -0.000001 8 7 0 -0.573113 -1.288198 0.000001 9 7 0 1.402178 0.147769 -0.000009 10 5 0 -1.443361 -0.152149 0.000020 11 5 0 0.853440 -1.173900 0.000007 12 5 0 0.589916 1.326049 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654777 5.2654121 2.6327225 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 197.6843812199 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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684595313 A.U. after 12 cycles Convg = 0.7165D-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 0.000442291 0.000770454 0.000000634 2 1 0.000188046 -0.000319394 0.000003237 3 1 -0.000893819 -0.000004354 0.000001095 4 1 0.000183058 0.000323085 -0.000000155 5 1 0.000454808 -0.000777589 0.000000925 6 1 -0.000372895 -0.000002569 -0.000003481 7 7 -0.000204296 -0.000398579 0.000000509 8 7 0.000458638 0.000023726 0.000002097 9 7 -0.000259427 0.000390860 -0.000000519 10 5 -0.000384650 0.000612407 -0.000009496 11 5 -0.000331765 -0.000637338 -0.000001571 12 5 0.000720010 0.000019290 0.000006725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893819 RMS 0.000372819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000900816 RMS 0.000263333 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= 9.28D-01 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2140D-01 1.3588D-01 Trust test= 9.28D-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 --- 0.46324 0.46442 0.46462 0.46467 0.49204 RFO step: Lambda=-5.52939496D-06 EMin= 2.28422228D-02 Quartic linear search produced a step of -0.05682. Iteration 1 RMS(Cart)= 0.00069533 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 -0.00114 -0.00065 -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 -0.00181 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R5 1.90998 -0.00090 -0.00115 -0.00068 -0.00183 1.90815 R6 2.25689 0.00037 -0.00087 0.00208 0.00121 2.25810 R7 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R8 2.70433 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R9 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70354 R10 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70361 R11 2.70430 -0.00037 -0.00021 -0.00054 -0.00075 2.70355 R12 2.70443 -0.00040 -0.00021 -0.00061 -0.00082 2.70361 A1 2.06930 -0.00002 0.00006 -0.00011 -0.00005 2.06925 A2 2.06936 -0.00002 0.00007 -0.00013 -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 2.06927 -0.00001 0.00006 -0.00009 -0.00003 2.06924 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14462 A7 2.06939 -0.00002 0.00007 -0.00015 -0.00008 2.06931 A8 2.06928 -0.00001 0.00006 -0.00009 -0.00003 2.06926 A9 2.14451 0.00003 -0.00013 0.00024 0.00010 2.14462 A10 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11949 A11 2.11952 0.00001 -0.00006 0.00009 0.00002 2.11954 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A13 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11947 A14 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A15 2.04428 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A16 2.11950 0.00001 -0.00006 0.00010 0.00003 2.11954 A17 2.11941 0.00002 -0.00007 0.00015 0.00008 2.11949 A18 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04416 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 -0.00008 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 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D18 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D21 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D23 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D24 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000901 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002672 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.034395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565512 -1.314394 0.000461 2 1 0 1.967011 -1.510830 0.001372 3 1 0 3.063426 0.780571 0.000279 4 1 0 1.967289 3.071994 -0.001528 5 1 0 -0.565325 2.875837 -0.002224 6 1 0 -2.001706 0.780821 -0.001290 7 7 0 -0.060611 -0.439936 0.000062 8 7 0 2.053675 0.780582 -0.000046 9 7 0 -0.060476 2.001354 -0.001506 10 5 0 1.369624 -0.475940 0.000517 11 5 0 1.369732 2.037200 -0.001071 12 5 0 -0.806772 0.780732 -0.000937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 N 1.009754 2.293048 3.353990 4.055371 3.353967 8 N 3.353963 2.293051 1.009752 2.293040 3.353992 9 N 3.353991 4.055386 3.353965 2.293055 1.009749 10 B 2.108971 1.194935 2.108977 3.597922 3.870200 11 B 3.870189 3.597954 2.108962 1.194936 2.108972 12 B 2.108972 3.597935 3.870199 3.597957 2.108972 6 7 8 9 10 6 H 0.000000 7 N 2.293055 0.000000 8 N 4.055381 2.441284 0.000000 9 N 2.293049 2.441291 2.441295 0.000000 10 B 3.597960 1.430688 1.430654 2.860451 0.000000 11 B 3.597928 2.860435 1.430689 1.430658 2.513141 12 B 1.194934 1.430660 2.860447 1.430691 2.513151 11 12 11 B 0.000000 12 B 2.513142 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 -0.111948 2.416638 -0.000001 2 1 0 -2.350165 1.215534 -0.000007 3 1 0 -2.036890 -1.305280 0.000018 4 1 0 0.122387 -2.643063 0.000015 5 1 0 2.148846 -1.111372 -0.000015 6 1 0 2.227765 1.427536 0.000032 7 7 0 -0.065206 1.407966 0.000000 8 7 0 -1.186737 -0.760451 0.000010 9 7 0 1.251944 -0.647518 -0.000012 10 5 0 -1.288800 0.666558 -0.000015 11 5 0 0.067141 -1.449405 -0.000002 12 5 0 1.221659 0.782853 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684273 5.2683886 2.6342040 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 197.7427519166 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=27633757. SCF Done: E(RB3LYP) = -242.684599894 A.U. after 9 cycles Convg = 0.8956D-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 0.000016312 0.000033192 0.000000154 2 1 0.000042862 -0.000072007 -0.000001029 3 1 -0.000035267 -0.000002867 -0.000000130 4 1 0.000039983 0.000073713 -0.000000628 5 1 0.000017998 -0.000027591 0.000000246 6 1 -0.000084399 -0.000001379 0.000000017 7 7 0.000001166 -0.000018474 -0.000000737 8 7 0.000013423 0.000012121 -0.000001835 9 7 -0.000026489 0.000005089 0.000000673 10 5 -0.000109067 0.000163574 0.000003437 11 5 -0.000084876 -0.000174082 0.000001278 12 5 0.000208353 0.000008710 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208353 RMS 0.000063673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084399 RMS 0.000032769 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= -4.58D-06 DEPred=-4.03D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2140D-01 1.2786D-02 Trust test= 1.14D+00 RLast= 4.26D-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 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21787 0.22000 0.22000 0.25897 0.33713 Eigenvalues --- 0.33719 0.33722 0.33724 0.42270 0.42299 Eigenvalues --- 0.43442 0.46443 0.46463 0.46467 0.49699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02463488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10899 -0.10899 Iteration 1 RMS(Cart)= 0.00007651 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 -0.00004 -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 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R7 2.70361 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 R8 2.70356 -0.00007 -0.00008 -0.00007 -0.00016 2.70340 R9 2.70354 -0.00006 -0.00008 -0.00006 -0.00014 2.70340 R10 2.70361 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R11 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R12 2.70361 -0.00008 -0.00009 -0.00010 -0.00018 2.70343 A1 2.06925 0.00001 0.00000 0.00008 0.00008 2.06933 A2 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A3 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14452 A4 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A5 2.06924 0.00001 0.00000 0.00007 0.00007 2.06931 A6 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14453 A7 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A8 2.06926 0.00001 0.00000 0.00008 0.00008 2.06933 A9 2.14462 -0.00003 0.00001 -0.00014 -0.00012 2.14449 A10 2.11949 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A11 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A12 2.04416 0.00002 -0.00001 0.00011 0.00010 2.04426 A13 2.11947 -0.00001 0.00001 -0.00004 -0.00004 2.11944 A14 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A15 2.04417 0.00002 -0.00001 0.00011 0.00010 2.04428 A16 2.11954 -0.00002 0.00000 -0.00008 -0.00008 2.11946 A17 2.11949 -0.00001 0.00001 -0.00007 -0.00006 2.11943 A18 2.04416 0.00003 -0.00001 0.00014 0.00013 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 0.00005 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 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D21 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D24 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000084 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000277 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-9.229717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565479 -1.314306 0.000461 2 1 0 1.967037 -1.510871 0.001373 3 1 0 3.063331 0.780552 0.000261 4 1 0 1.967301 3.072043 -0.001537 5 1 0 -0.565286 2.875770 -0.002210 6 1 0 -2.001733 0.780808 -0.001310 7 7 0 -0.060585 -0.439908 0.000065 8 7 0 2.053633 0.780585 -0.000049 9 7 0 -0.060466 2.001326 -0.001494 10 5 0 1.369556 -0.475836 0.000540 11 5 0 1.369672 2.037092 -0.001064 12 5 0 -0.806626 0.780735 -0.000946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540133 0.000000 3 H 4.190071 2.540173 0.000000 4 H 5.065080 4.582914 2.540121 0.000000 5 H 4.190077 5.065105 4.190084 2.540181 0.000000 6 H 2.540144 4.582896 5.065065 4.582902 2.540128 7 N 1.009698 2.293079 3.353860 4.055382 3.353871 8 N 3.353850 2.293092 1.009699 2.293084 3.353884 9 N 3.353872 4.055404 3.353864 2.293093 1.009701 10 B 2.108884 1.195108 2.108883 3.597881 3.869997 11 B 3.869972 3.597901 2.108881 1.195108 2.108895 12 B 2.108874 3.597870 3.869957 3.597883 2.108890 6 7 8 9 10 6 H 0.000000 7 N 2.293078 0.000000 8 N 4.055366 2.441212 0.000000 9 N 2.293073 2.441235 2.441234 0.000000 10 B 3.597881 1.430592 1.430578 2.860296 0.000000 11 B 3.597863 2.860274 1.430599 1.430585 2.512928 12 B 1.195108 1.430576 2.860259 1.430594 2.512914 11 12 11 B 0.000000 12 B 2.512908 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 -1.544966 1.861532 -0.000004 2 1 0 -2.608197 -0.445374 -0.000011 3 1 0 -0.839642 -2.268748 -0.000005 4 1 0 1.689800 -2.036072 0.000001 5 1 0 2.384633 0.407230 -0.000003 6 1 0 0.918375 2.481438 0.000011 7 7 0 -0.900130 1.084567 0.000000 8 7 0 -0.489206 -1.321812 0.000001 9 7 0 1.389343 0.237251 -0.000003 10 5 0 -1.430139 -0.244223 0.000003 11 5 0 0.926572 -1.116416 0.000002 12 5 0 0.503557 1.360631 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689364 5.2688448 2.6344453 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 197.7510306855 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=27633757. SCF Done: E(RB3LYP) = -242.684598173 A.U. after 10 cycles Convg = 0.5459D-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 -0.000005006 -0.000008734 0.000000203 2 1 0.000005250 -0.000006495 0.000000598 3 1 0.000009418 -0.000000649 0.000000267 4 1 0.000003149 0.000007811 0.000000108 5 1 -0.000003048 0.000006501 0.000000050 6 1 -0.000009178 -0.000001335 -0.000000416 7 7 0.000009767 -0.000009079 0.000000325 8 7 0.000007004 0.000002423 0.000000440 9 7 -0.000003281 0.000009609 0.000000433 10 5 -0.000023118 0.000028315 -0.000001752 11 5 -0.000012699 -0.000036181 -0.000000713 12 5 0.000021742 0.000007814 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036181 RMS 0.000010737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013746 RMS 0.000005605 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= 1.72D-06 DEPred=-9.23D-08 R=-1.86D+01 Trust test=-1.86D+01 RLast= 8.00D-04 DXMaxT set to 2.74D-01 ITU= -1 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 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.19224 0.21998 0.22061 0.25353 0.33717 Eigenvalues --- 0.33719 0.33723 0.33729 0.42130 0.42298 Eigenvalues --- 0.44054 0.46445 0.46466 0.46506 0.49601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24645 -0.27245 0.02600 Iteration 1 RMS(Cart)= 0.00002237 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 -0.00001 0.00004 2.25847 R3 1.90805 0.00001 0.00002 -0.00001 0.00002 1.90807 R4 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R5 1.90806 0.00001 0.00002 -0.00002 0.00001 1.90806 R6 2.25843 0.00001 0.00005 0.00000 0.00005 2.25847 R7 2.70343 -0.00001 -0.00002 -0.00001 -0.00003 2.70340 R8 2.70340 0.00000 -0.00002 0.00003 0.00001 2.70341 R9 2.70340 -0.00001 -0.00002 -0.00001 -0.00002 2.70338 R10 2.70344 -0.00001 -0.00002 -0.00001 -0.00003 2.70341 R11 2.70341 0.00000 -0.00001 0.00000 -0.00001 2.70340 R12 2.70343 0.00000 -0.00002 0.00001 -0.00001 2.70342 A1 2.06933 0.00000 0.00002 0.00000 0.00002 2.06935 A2 2.06934 0.00000 0.00001 0.00001 0.00002 2.06936 A3 2.14452 -0.00001 -0.00003 -0.00001 -0.00004 2.14448 A4 2.06935 0.00001 0.00001 0.00002 0.00003 2.06938 A5 2.06931 0.00001 0.00002 0.00002 0.00004 2.06935 A6 2.14453 -0.00001 -0.00003 -0.00004 -0.00007 2.14446 A7 2.06936 0.00001 0.00001 0.00001 0.00003 2.06938 A8 2.06933 0.00001 0.00002 0.00001 0.00003 2.06937 A9 2.14449 -0.00001 -0.00003 -0.00002 -0.00006 2.14444 A10 2.11944 0.00000 -0.00001 0.00000 -0.00002 2.11942 A11 2.11948 -0.00001 -0.00001 -0.00003 -0.00004 2.11944 A12 2.04426 0.00001 0.00003 0.00003 0.00006 2.04432 A13 2.11944 -0.00001 -0.00001 -0.00001 -0.00003 2.11941 A14 2.11947 -0.00001 -0.00002 -0.00003 -0.00005 2.11942 A15 2.04428 0.00001 0.00003 0.00005 0.00008 2.04435 A16 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A17 2.11943 0.00000 -0.00002 0.00001 0.00000 2.11943 A18 2.04429 0.00000 0.00004 0.00000 0.00003 2.04433 D1 0.00001 0.00000 0.00001 -0.00003 -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 3.14158 D11 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D12 0.00000 0.00000 0.00001 -0.00003 -0.00002 -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 -0.00001 0.00000 3.14159 D19 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D20 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D24 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-3.673126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565480 -1.314324 0.000465 2 1 0 1.967040 -1.510854 0.001378 3 1 0 3.063361 0.780544 0.000267 4 1 0 1.967288 3.072027 -0.001536 5 1 0 -0.565285 2.875798 -0.002205 6 1 0 -2.001744 0.780799 -0.001312 7 7 0 -0.060587 -0.439914 0.000064 8 7 0 2.053654 0.780581 -0.000052 9 7 0 -0.060477 2.001343 -0.001493 10 5 0 1.369539 -0.475805 0.000528 11 5 0 1.369657 2.037051 -0.001069 12 5 0 -0.806612 0.780744 -0.000944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540135 0.000000 3 H 4.190103 2.540163 0.000000 4 H 5.065076 4.582882 2.540133 0.000000 5 H 4.190123 5.065116 4.190128 2.540164 0.000000 6 H 2.540157 4.582896 5.065106 4.582897 2.540164 7 N 1.009708 2.293074 3.353889 4.055368 3.353904 8 N 3.353877 2.293072 1.009707 2.293074 3.353921 9 N 3.353905 4.055412 3.353911 2.293075 1.009704 10 B 2.108888 1.195130 2.108897 3.597836 3.869986 11 B 3.869945 3.597848 2.108897 1.195131 2.108909 12 B 2.108899 3.597857 3.869974 3.597847 2.108907 6 7 8 9 10 6 H 0.000000 7 N 2.293084 0.000000 8 N 4.055399 2.441234 0.000000 9 N 2.293087 2.441258 2.441273 0.000000 10 B 3.597861 1.430576 1.430566 2.860282 0.000000 11 B 3.597849 2.860237 1.430584 1.430579 2.512857 12 B 1.195132 1.430581 2.860267 1.430587 2.512877 11 12 11 B 0.000000 12 B 2.512858 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 -0.502280 2.366436 0.000003 2 1 0 -2.516193 0.818392 0.000000 3 1 0 -1.798268 -1.618207 0.000006 4 1 0 0.549338 -2.588268 0.000004 5 1 0 2.300554 -0.748247 0.000000 6 1 0 1.966838 1.769901 0.000006 7 7 0 -0.292636 1.378732 0.000000 8 7 0 -1.047720 -0.942792 0.000002 9 7 0 1.340360 -0.435949 -0.000002 10 5 0 -1.379669 0.448729 -0.000004 11 5 0 0.301216 -1.419177 -0.000001 12 5 0 1.078450 0.970459 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689750 5.2688501 2.6344563 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 197.7512674804 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=27633757. SCF Done: E(RB3LYP) = -242.684598845 A.U. after 9 cycles Convg = 0.7763D-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 0.000000073 0.000000372 -0.000000068 2 1 0.000000079 0.000000468 -0.000000333 3 1 -0.000000481 -0.000000440 -0.000000116 4 1 -0.000000518 -0.000000315 -0.000000182 5 1 0.000000574 0.000002371 -0.000000061 6 1 0.000001469 -0.000000419 0.000000009 7 7 -0.000012483 -0.000005125 -0.000000297 8 7 0.000005963 0.000024473 -0.000000581 9 7 0.000004327 -0.000007728 0.000000032 10 5 -0.000000664 -0.000008138 0.000001166 11 5 -0.000001122 -0.000001824 0.000000561 12 5 0.000002783 -0.000003695 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024473 RMS 0.000005269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016837 RMS 0.000003467 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= -6.71D-07 DEPred=-3.67D-09 R= 1.83D+02 Trust test= 1.83D+02 RLast= 2.08D-04 DXMaxT set to 2.74D-01 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.02284 0.02285 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02302 0.12945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16129 Eigenvalues --- 0.16623 0.22084 0.23814 0.25539 0.33719 Eigenvalues --- 0.33720 0.33724 0.33796 0.41827 0.43779 Eigenvalues --- 0.44834 0.46457 0.46579 0.47689 0.58745 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: 0.68142 0.43793 -0.13288 0.01352 Iteration 1 RMS(Cart)= 0.00000975 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 0.00001 0.00000 0.00001 2.25847 R3 1.90807 0.00000 0.00001 -0.00001 0.00000 1.90807 R4 2.25847 0.00000 0.00001 0.00000 0.00000 2.25848 R5 1.90806 0.00000 0.00001 -0.00001 0.00000 1.90807 R6 2.25847 0.00000 0.00001 0.00000 0.00000 2.25848 R7 2.70340 0.00001 0.00000 0.00001 0.00001 2.70340 R8 2.70341 0.00000 -0.00001 0.00001 -0.00001 2.70340 R9 2.70338 0.00002 0.00000 0.00002 0.00002 2.70340 R10 2.70341 -0.00001 0.00000 -0.00002 -0.00002 2.70339 R11 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70339 R12 2.70342 0.00000 -0.00001 0.00001 0.00000 2.70342 A1 2.06935 0.00000 0.00000 0.00001 0.00002 2.06937 A2 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A3 2.14448 -0.00001 0.00000 -0.00002 -0.00002 2.14445 A4 2.06938 0.00000 -0.00001 0.00001 0.00000 2.06938 A5 2.06935 0.00000 0.00000 0.00002 0.00001 2.06936 A6 2.14446 0.00000 0.00001 -0.00002 -0.00001 2.14444 A7 2.06938 -0.00001 0.00000 -0.00001 -0.00001 2.06937 A8 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 A9 2.14444 0.00001 0.00000 0.00000 0.00001 2.14444 A10 2.11942 0.00000 0.00000 -0.00001 -0.00001 2.11941 A11 2.11944 0.00000 0.00001 -0.00002 -0.00001 2.11943 A12 2.04432 0.00000 -0.00001 0.00003 0.00002 2.04434 A13 2.11941 0.00000 0.00000 -0.00001 0.00000 2.11941 A14 2.11942 0.00000 0.00001 -0.00001 0.00000 2.11942 A15 2.04435 0.00000 -0.00001 0.00001 0.00000 2.04435 A16 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A17 2.11943 0.00000 -0.00001 0.00000 -0.00001 2.11942 A18 2.04433 0.00000 0.00001 0.00000 0.00001 2.04434 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D4 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D10 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14159 D11 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D12 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 -0.00001 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 0.00000 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 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D20 0.00000 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 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-7.626175D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565494 -1.314335 0.000465 2 1 0 1.967037 -1.510848 0.001378 3 1 0 3.063368 0.780552 0.000264 4 1 0 1.967286 3.072032 -0.001538 5 1 0 -0.565273 2.875797 -0.002204 6 1 0 -2.001742 0.780801 -0.001316 7 7 0 -0.060598 -0.439926 0.000064 8 7 0 2.053660 0.780594 -0.000053 9 7 0 -0.060471 2.001335 -0.001491 10 5 0 1.369532 -0.475798 0.000531 11 5 0 1.369658 2.037051 -0.001067 12 5 0 -0.806608 0.780738 -0.000944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540144 0.000000 3 H 4.190130 2.540169 0.000000 4 H 5.065095 4.582881 2.540134 0.000000 5 H 4.190133 5.065102 4.190118 2.540150 0.000000 6 H 2.540159 4.582889 5.065110 4.582894 2.540167 7 N 1.009709 2.293072 3.353912 4.055387 3.353911 8 N 3.353907 2.293079 1.009708 2.293066 3.353907 9 N 3.353912 4.055395 3.353906 2.293074 1.009707 10 B 2.108902 1.195133 2.108909 3.597834 3.869969 11 B 3.869962 3.597840 2.108896 1.195134 2.108899 12 B 2.108902 3.597844 3.869976 3.597849 2.108914 6 7 8 9 10 6 H 0.000000 7 N 2.293081 0.000000 8 N 4.055402 2.441261 0.000000 9 N 2.293085 2.441262 2.441263 0.000000 10 B 3.597851 1.430579 1.430577 2.860262 0.000000 11 B 3.597847 2.860253 1.430575 1.430575 2.512849 12 B 1.195134 1.430578 2.860269 1.430587 2.512861 11 12 11 B 0.000000 12 B 2.512858 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 1.343856 2.011575 0.000001 2 1 0 -1.170448 2.372973 0.000000 3 1 0 -2.414006 0.158019 0.000003 4 1 0 -1.469831 -2.200118 0.000001 5 1 0 1.070135 -2.169608 0.000000 6 1 0 2.640287 -0.172842 0.000002 7 7 0 0.782962 1.171986 0.000000 8 7 0 -1.406454 0.092071 0.000001 9 7 0 0.623488 -1.264062 -0.000001 10 5 0 -0.641777 1.301129 -0.000002 11 5 0 -0.805922 -1.206353 0.000000 12 5 0 1.447706 -0.094769 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689207 5.2688990 2.6344549 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 197.7512011318 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=27633757. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 7423595 trying DSYEV. SCF Done: E(RB3LYP) = -242.684600146 A.U. after 10 cycles Convg = 0.7429D-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 0.000000877 0.000001965 -0.000000028 2 1 -0.000000179 0.000001890 -0.000000132 3 1 -0.000001946 0.000000343 -0.000000046 4 1 -0.000001463 -0.000000942 -0.000000055 5 1 0.000000060 -0.000000844 -0.000000025 6 1 0.000002191 0.000000053 0.000000042 7 7 0.000001301 0.000001536 -0.000000078 8 7 -0.000000232 -0.000001796 -0.000000214 9 7 -0.000003820 -0.000000834 0.000000081 10 5 0.000002966 -0.000007065 0.000000466 11 5 0.000004180 0.000001725 0.000000166 12 5 -0.000003936 0.000003969 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007065 RMS 0.000002069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003661 RMS 0.000001312 Search for a local minimum. Step number 8 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 8 DE= -1.30D-06 DEPred=-7.63D-10 R= 1.71D+03 SS= 1.41D+00 RLast= 5.95D-05 DXNew= 4.6070D-01 1.7844D-04 Trust test= 1.71D+03 RLast= 5.95D-05 DXMaxT set to 2.74D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.02282 0.02285 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02301 0.14593 Eigenvalues --- 0.16000 0.16000 0.16001 0.16019 0.16412 Eigenvalues --- 0.18477 0.22128 0.24297 0.27899 0.33719 Eigenvalues --- 0.33721 0.33725 0.33817 0.41855 0.43408 Eigenvalues --- 0.43484 0.45600 0.46594 0.51033 0.72810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.74831 0.17670 0.07032 0.00486 -0.00019 Iteration 1 RMS(Cart)= 0.00000440 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 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 -0.00001 0.00000 -0.00001 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25848 0.00000 -0.00001 0.00000 -0.00001 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25848 0.00000 -0.00001 0.00000 -0.00001 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R9 2.70340 0.00000 0.00000 0.00001 0.00000 2.70340 R10 2.70339 0.00000 0.00001 0.00000 0.00000 2.70340 R11 2.70339 0.00000 0.00000 0.00000 0.00000 2.70340 R12 2.70342 0.00000 0.00000 -0.00001 0.00000 2.70341 A1 2.06937 0.00000 -0.00001 0.00000 0.00000 2.06936 A2 2.06937 0.00000 0.00000 0.00000 -0.00001 2.06936 A3 2.14445 0.00000 0.00001 0.00000 0.00001 2.14446 A4 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A5 2.06936 0.00000 -0.00001 0.00000 -0.00001 2.06936 A6 2.14444 0.00000 0.00001 0.00000 0.00001 2.14445 A7 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A8 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A9 2.14444 0.00000 0.00000 0.00000 0.00000 2.14444 A10 2.11941 0.00000 0.00000 0.00001 0.00001 2.11942 A11 2.11943 0.00000 0.00001 0.00000 0.00000 2.11943 A12 2.04434 0.00000 -0.00001 0.00000 -0.00001 2.04433 A13 2.11941 0.00000 0.00000 0.00000 0.00000 2.11941 A14 2.11942 0.00000 0.00000 -0.00001 0.00000 2.11942 A15 2.04435 0.00000 -0.00001 0.00001 0.00000 2.04435 A16 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A17 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A18 2.04434 0.00000 -0.00001 0.00000 0.00000 2.04433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.224574D-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(4,11) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,12) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 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) 118.5659 -DE/DX = 0.0 ! ! A2 A(1,7,12) 118.566 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8681 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5667 -DE/DX = 0.0 ! ! A5 A(3,8,11) 118.5658 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8675 -DE/DX = 0.0 ! ! A7 A(5,9,11) 118.5661 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5664 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8675 -DE/DX = 0.0 ! ! A10 A(2,10,7) 121.4335 -DE/DX = 0.0 ! ! A11 A(2,10,8) 121.4343 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1323 -DE/DX = 0.0 ! ! A13 A(4,11,8) 121.4332 -DE/DX = 0.0 ! ! A14 A(4,11,9) 121.4339 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1328 -DE/DX = 0.0 ! ! A16 A(6,12,7) 121.4343 -DE/DX = 0.0 ! ! A17 A(6,12,9) 121.4339 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1318 -DE/DX = 0.0 ! ! D1 D(1,7,10,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) 180.0002 -DE/DX = 0.0 ! ! D3 D(12,7,10,2) -180.0001 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(1,7,12,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,12,9) -180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,6) -180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0001 -DE/DX = 0.0 ! ! D9 D(3,8,10,2) 0.0001 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) -180.0002 -DE/DX = 0.0 ! ! D11 D(11,8,10,2) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) -0.0003 -DE/DX = 0.0 ! ! D13 D(3,8,11,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,11,9) 180.0001 -DE/DX = 0.0 ! ! D15 D(10,8,11,4) -180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0001 -DE/DX = 0.0 ! ! D17 D(5,9,11,4) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,11,8) 179.9999 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) -179.9998 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0001 -DE/DX = 0.0 ! ! D21 D(5,9,12,6) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,9,12,7) -180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,6) 179.9999 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565494 -1.314335 0.000465 2 1 0 1.967037 -1.510848 0.001378 3 1 0 3.063368 0.780552 0.000264 4 1 0 1.967286 3.072032 -0.001538 5 1 0 -0.565273 2.875797 -0.002204 6 1 0 -2.001742 0.780801 -0.001316 7 7 0 -0.060598 -0.439926 0.000064 8 7 0 2.053660 0.780594 -0.000053 9 7 0 -0.060471 2.001335 -0.001491 10 5 0 1.369532 -0.475798 0.000531 11 5 0 1.369658 2.037051 -0.001067 12 5 0 -0.806608 0.780738 -0.000944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540144 0.000000 3 H 4.190130 2.540169 0.000000 4 H 5.065095 4.582881 2.540134 0.000000 5 H 4.190133 5.065102 4.190118 2.540150 0.000000 6 H 2.540159 4.582889 5.065110 4.582894 2.540167 7 N 1.009709 2.293072 3.353912 4.055387 3.353911 8 N 3.353907 2.293079 1.009708 2.293066 3.353907 9 N 3.353912 4.055395 3.353906 2.293074 1.009707 10 B 2.108902 1.195133 2.108909 3.597834 3.869969 11 B 3.869962 3.597840 2.108896 1.195134 2.108899 12 B 2.108902 3.597844 3.869976 3.597849 2.108914 6 7 8 9 10 6 H 0.000000 7 N 2.293081 0.000000 8 N 4.055402 2.441261 0.000000 9 N 2.293085 2.441262 2.441263 0.000000 10 B 3.597851 1.430579 1.430577 2.860262 0.000000 11 B 3.597847 2.860253 1.430575 1.430575 2.512849 12 B 1.195134 1.430578 2.860269 1.430587 2.512861 11 12 11 B 0.000000 12 B 2.512858 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 1.343856 2.011575 0.000001 2 1 0 -1.170448 2.372973 0.000000 3 1 0 -2.414006 0.158019 0.000003 4 1 0 -1.469831 -2.200118 0.000001 5 1 0 1.070135 -2.169608 0.000000 6 1 0 2.640287 -0.172842 0.000002 7 7 0 0.782962 1.171986 0.000000 8 7 0 -1.406454 0.092071 0.000001 9 7 0 0.623488 -1.264062 -0.000001 10 5 0 -0.641777 1.301129 -0.000002 11 5 0 -0.805922 -1.206353 0.000000 12 5 0 1.447706 -0.094769 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689207 5.2688990 2.6344549 ********************************************************************** 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 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83517 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43405 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20965 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30851 1.31023 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84803 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98906 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32503 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47260 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71127 2.73529 2.90041 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14801 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56579 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16630 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455253 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779634 -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 0.779636 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455250 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779633 7 N 0.356215 -0.037330 0.002242 -0.000062 0.002242 -0.037330 8 N 0.002242 -0.037329 0.356215 -0.037332 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002241 -0.037330 0.356216 -0.037329 10 B -0.030045 0.383121 -0.030046 0.002909 0.000832 0.002909 11 B 0.000832 0.002909 -0.030045 0.383120 -0.030045 0.002909 12 B -0.030046 0.002909 0.000832 0.002909 -0.030046 0.383121 7 8 9 10 11 12 1 H 0.356215 0.002242 0.002242 -0.030045 0.000832 -0.030046 2 H -0.037330 -0.037329 -0.000062 0.383121 0.002909 0.002909 3 H 0.002242 0.356215 0.002241 -0.030046 -0.030045 0.000832 4 H -0.000062 -0.037332 -0.037330 0.002909 0.383120 0.002909 5 H 0.002242 0.002242 0.356216 0.000832 -0.030045 -0.030046 6 H -0.037330 -0.000062 -0.037329 0.002909 0.002909 0.383121 7 N 6.334854 -0.026625 -0.026626 0.460193 -0.017049 0.460194 8 N -0.026625 6.334852 -0.026622 0.460200 0.460191 -0.017050 9 N -0.026626 -0.026622 6.334853 -0.017050 0.460197 0.460197 10 B 0.460193 0.460200 -0.017050 3.477734 -0.009020 -0.009020 11 B -0.017049 0.460191 0.460197 -0.009020 3.477720 -0.009016 12 B 0.460194 -0.017050 0.460197 -0.009020 -0.009016 3.477735 Mulliken atomic charges: 1 1 H 0.250406 2 H -0.086772 3 H 0.250407 4 H -0.086771 5 H 0.250407 6 H -0.086771 7 N -0.470916 8 N -0.470922 9 N -0.470927 10 B 0.307281 11 B 0.307297 12 B 0.307281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220510 8 N -0.220515 9 N -0.220519 10 B 0.220509 11 B 0.220526 12 B 0.220509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2458 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1226 YYY= -2.8057 ZZZ= 0.0000 XYY= 14.1226 XXY= 2.8056 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8699 ZZZZ= -36.6052 XXXY= 0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7538 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.977512011318D+02 E-N=-9.595045742963D+02 KE= 2.403802884606D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\19-Nov-2 012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine\\Borazine opt+freq\\0,1\H,-0.5654936989,-1.3143354234,0.0 004646213\H,1.9670371112,-1.5108483946,0.0013779313\H,3.0633679468,0.7 805517011,0.0002636661\H,1.9672856875,3.0720315685,-0.0015380815\H,-0. 565272639,2.8757965383,-0.0022042156\H,-2.0017420211,0.7808012362,-0.0 013155049\N,-0.060597779,-0.4399263341,0.0000643363\N,2.0536602178,0.7 805935969,-0.0000527123\N,-0.0604709089,2.0013352667,-0.0014909954\B,1 .3695315956,-0.4757978712,0.0005312829\B,1.3696580495,2.0370505507,-0. 0010671046\B,-0.8066082815,0.7807375248,-0.0009442238\\Version=EM64L-G 09RevC.01\State=1-A\HF=-242.6846001\RMSD=7.429e-09\RMSF=2.069e-06\Dipo le=-0.0000041,-0.0000028,0.0000003\Quadrupole=0.8861092,0.8860739,-1.7 721831,0.0000224,0.0008289,-0.001692\PG=C01 [X(B3H6N3)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 15 minutes 3.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 17:15:58 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ----------------- Borazine opt+freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.5654936989,-1.3143354234,0.0004646213 H,0,1.9670371112,-1.5108483946,0.0013779313 H,0,3.0633679468,0.7805517011,0.0002636661 H,0,1.9672856875,3.0720315685,-0.0015380815 H,0,-0.565272639,2.8757965383,-0.0022042156 H,0,-2.0017420211,0.7808012362,-0.0013155049 N,0,-0.060597779,-0.4399263341,0.0000643363 N,0,2.0536602178,0.7805935969,-0.0000527123 N,0,-0.0604709089,2.0013352667,-0.0014909954 B,0,1.3695315956,-0.4757978712,0.0005312829 B,0,1.3696580495,2.0370505507,-0.0010671046 B,0,-0.8066082815,0.7807375248,-0.0009442238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 calculate D2E/DX2 analytically ! ! R2 R(2,10) 1.1951 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0097 calculate D2E/DX2 analytically ! ! R4 R(4,11) 1.1951 calculate D2E/DX2 analytically ! ! R5 R(5,9) 1.0097 calculate D2E/DX2 analytically ! ! R6 R(6,12) 1.1951 calculate D2E/DX2 analytically ! ! R7 R(7,10) 1.4306 calculate D2E/DX2 analytically ! ! R8 R(7,12) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.4306 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.4306 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4306 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4306 calculate D2E/DX2 analytically ! ! A1 A(1,7,10) 118.5659 calculate D2E/DX2 analytically ! ! A2 A(1,7,12) 118.566 calculate D2E/DX2 analytically ! ! A3 A(10,7,12) 122.8681 calculate D2E/DX2 analytically ! ! A4 A(3,8,10) 118.5667 calculate D2E/DX2 analytically ! ! A5 A(3,8,11) 118.5658 calculate D2E/DX2 analytically ! ! A6 A(10,8,11) 122.8675 calculate D2E/DX2 analytically ! ! A7 A(5,9,11) 118.5661 calculate D2E/DX2 analytically ! ! A8 A(5,9,12) 118.5664 calculate D2E/DX2 analytically ! ! A9 A(11,9,12) 122.8675 calculate D2E/DX2 analytically ! ! A10 A(2,10,7) 121.4335 calculate D2E/DX2 analytically ! ! A11 A(2,10,8) 121.4343 calculate D2E/DX2 analytically ! ! A12 A(7,10,8) 117.1323 calculate D2E/DX2 analytically ! ! A13 A(4,11,8) 121.4332 calculate D2E/DX2 analytically ! ! A14 A(4,11,9) 121.4339 calculate D2E/DX2 analytically ! ! A15 A(8,11,9) 117.1328 calculate D2E/DX2 analytically ! ! A16 A(6,12,7) 121.4343 calculate D2E/DX2 analytically ! ! A17 A(6,12,9) 121.4339 calculate D2E/DX2 analytically ! ! A18 A(7,12,9) 117.1318 calculate D2E/DX2 analytically ! ! D1 D(1,7,10,2) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(1,7,10,8) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(12,7,10,2) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(12,7,10,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(1,7,12,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,7,12,9) -180.0 calculate D2E/DX2 analytically ! ! D7 D(10,7,12,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,7,12,9) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(3,8,10,2) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(3,8,10,7) 179.9998 calculate D2E/DX2 analytically ! ! D11 D(11,8,10,2) -180.0 calculate D2E/DX2 analytically ! ! D12 D(11,8,10,7) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(3,8,11,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,8,11,9) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(10,8,11,4) -180.0 calculate D2E/DX2 analytically ! ! D16 D(10,8,11,9) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(5,9,11,4) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,9,11,8) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(12,9,11,4) -179.9998 calculate D2E/DX2 analytically ! ! D20 D(12,9,11,8) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(5,9,12,6) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,9,12,7) -180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,6) 179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,7) -0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565494 -1.314335 0.000465 2 1 0 1.967037 -1.510848 0.001378 3 1 0 3.063368 0.780552 0.000264 4 1 0 1.967286 3.072032 -0.001538 5 1 0 -0.565273 2.875797 -0.002204 6 1 0 -2.001742 0.780801 -0.001316 7 7 0 -0.060598 -0.439926 0.000064 8 7 0 2.053660 0.780594 -0.000053 9 7 0 -0.060471 2.001335 -0.001491 10 5 0 1.369532 -0.475798 0.000531 11 5 0 1.369658 2.037051 -0.001067 12 5 0 -0.806608 0.780738 -0.000944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540144 0.000000 3 H 4.190130 2.540169 0.000000 4 H 5.065095 4.582881 2.540134 0.000000 5 H 4.190133 5.065102 4.190118 2.540150 0.000000 6 H 2.540159 4.582889 5.065110 4.582894 2.540167 7 N 1.009709 2.293072 3.353912 4.055387 3.353911 8 N 3.353907 2.293079 1.009708 2.293066 3.353907 9 N 3.353912 4.055395 3.353906 2.293074 1.009707 10 B 2.108902 1.195133 2.108909 3.597834 3.869969 11 B 3.869962 3.597840 2.108896 1.195134 2.108899 12 B 2.108902 3.597844 3.869976 3.597849 2.108914 6 7 8 9 10 6 H 0.000000 7 N 2.293081 0.000000 8 N 4.055402 2.441261 0.000000 9 N 2.293085 2.441262 2.441263 0.000000 10 B 3.597851 1.430579 1.430577 2.860262 0.000000 11 B 3.597847 2.860253 1.430575 1.430575 2.512849 12 B 1.195134 1.430578 2.860269 1.430587 2.512861 11 12 11 B 0.000000 12 B 2.512858 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 1.343856 2.011575 0.000001 2 1 0 -1.170448 2.372973 0.000000 3 1 0 -2.414006 0.158019 0.000003 4 1 0 -1.469831 -2.200118 0.000001 5 1 0 1.070135 -2.169608 0.000000 6 1 0 2.640287 -0.172842 0.000002 7 7 0 0.782962 1.171986 0.000000 8 7 0 -1.406454 0.092071 0.000001 9 7 0 0.623488 -1.264062 -0.000001 10 5 0 -0.641777 1.301129 -0.000002 11 5 0 -0.805922 -1.206353 0.000000 12 5 0 1.447706 -0.094769 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689207 5.2688990 2.6344549 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 197.7512011318 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 checkpoint file: chk.chk 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=27633757. SCF Done: E(RB3LYP) = -242.684600146 A.U. after 1 cycles Convg = 0.2412D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182128. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.97D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.04D+00 4.02D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.21D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.68D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.18D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-14 3.89D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83517 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20965 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30851 1.31023 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84803 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98906 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32503 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47260 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71127 2.73529 2.90041 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14801 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56579 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16630 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455253 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779634 -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 0.779636 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455250 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779633 7 N 0.356215 -0.037330 0.002242 -0.000062 0.002242 -0.037330 8 N 0.002242 -0.037329 0.356215 -0.037332 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002241 -0.037330 0.356216 -0.037329 10 B -0.030045 0.383121 -0.030046 0.002909 0.000832 0.002909 11 B 0.000832 0.002909 -0.030045 0.383120 -0.030045 0.002909 12 B -0.030046 0.002909 0.000832 0.002909 -0.030046 0.383121 7 8 9 10 11 12 1 H 0.356215 0.002242 0.002242 -0.030045 0.000832 -0.030046 2 H -0.037330 -0.037329 -0.000062 0.383121 0.002909 0.002909 3 H 0.002242 0.356215 0.002241 -0.030046 -0.030045 0.000832 4 H -0.000062 -0.037332 -0.037330 0.002909 0.383120 0.002909 5 H 0.002242 0.002242 0.356216 0.000832 -0.030045 -0.030046 6 H -0.037330 -0.000062 -0.037329 0.002909 0.002909 0.383121 7 N 6.334854 -0.026625 -0.026626 0.460193 -0.017049 0.460194 8 N -0.026625 6.334853 -0.026622 0.460200 0.460191 -0.017050 9 N -0.026626 -0.026622 6.334852 -0.017050 0.460197 0.460197 10 B 0.460193 0.460200 -0.017050 3.477734 -0.009020 -0.009020 11 B -0.017049 0.460191 0.460197 -0.009020 3.477720 -0.009016 12 B 0.460194 -0.017050 0.460197 -0.009020 -0.009016 3.477735 Mulliken atomic charges: 1 1 H 0.250406 2 H -0.086772 3 H 0.250407 4 H -0.086771 5 H 0.250407 6 H -0.086772 7 N -0.470916 8 N -0.470923 9 N -0.470926 10 B 0.307281 11 B 0.307297 12 B 0.307281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220510 8 N -0.220515 9 N -0.220519 10 B 0.220509 11 B 0.220526 12 B 0.220509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188946 2 H -0.206462 3 H 0.188942 4 H -0.206462 5 H 0.188939 6 H -0.206460 7 N -0.820538 8 N -0.820499 9 N -0.820499 10 B 0.838045 11 B 0.837981 12 B 0.838067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.631592 8 N -0.631557 9 N -0.631559 10 B 0.631583 11 B 0.631519 12 B 0.631607 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2458 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1226 YYY= -2.8057 ZZZ= 0.0000 XYY= 14.1226 XXY= 2.8056 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8699 ZZZZ= -36.6052 XXXY= 0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7538 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.977512011318D+02 E-N=-9.595045707741D+02 KE= 2.403802870406D+02 Exact polarizability: 62.443 0.000 62.444 0.000 0.000 27.641 Approx polarizability: 84.820 0.000 84.820 0.000 0.000 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7146 -0.0002 0.0007 0.0009 3.8989 8.1090 Low frequencies --- 289.6300 289.8091 404.5034 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 289.6300 289.8091 404.5034 Red. masses -- 2.9268 2.9266 1.9269 Frc consts -- 0.1447 0.1448 0.1858 IR Inten -- 0.0000 0.0000 23.6106 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.27 0.00 0.00 -0.01 0.00 0.00 0.16 2 1 0.00 0.00 -0.36 0.00 0.00 -0.59 0.00 0.00 0.53 3 1 0.00 0.00 -0.13 0.00 0.00 0.24 0.00 0.00 0.16 4 1 0.00 0.00 0.70 0.00 0.00 -0.02 0.00 0.00 0.53 5 1 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.16 6 1 0.00 0.00 -0.33 0.00 0.00 0.61 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 -0.13 8 7 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.13 9 7 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.13 10 5 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.10 11 5 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.10 12 5 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.0644 525.1096 710.1591 Red. masses -- 6.4525 6.4526 1.1572 Frc consts -- 1.0481 1.0483 0.3438 IR Inten -- 0.6327 0.6327 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.31 0.00 0.17 -0.06 0.00 0.00 0.00 -0.60 2 1 -0.08 -0.28 0.00 -0.26 0.19 0.00 0.00 0.00 -0.13 3 1 0.15 0.16 0.00 0.33 -0.09 0.00 0.00 0.00 -0.15 4 1 -0.17 -0.31 0.00 -0.23 0.10 0.00 0.00 0.00 0.10 5 1 0.03 0.26 0.00 0.22 -0.21 0.00 0.00 0.00 0.76 6 1 -0.15 -0.22 0.00 -0.32 0.12 0.00 0.00 0.00 0.03 7 7 0.22 0.29 0.00 -0.12 0.14 0.00 0.00 0.00 0.06 8 7 0.13 -0.18 0.00 0.34 0.05 0.00 0.00 0.00 0.01 9 7 -0.23 0.14 0.00 0.03 -0.31 0.00 0.00 0.00 -0.07 10 5 0.19 -0.15 0.00 -0.06 0.29 0.00 0.00 0.00 0.05 11 5 -0.21 -0.29 0.00 0.08 -0.11 0.00 0.00 0.00 -0.04 12 5 -0.13 0.13 0.00 -0.34 -0.03 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 710.2182 732.3899 864.5596 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3439 0.3987 3.2621 IR Inten -- 0.0002 60.0923 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.53 0.00 0.00 0.56 -0.23 -0.34 0.00 2 1 0.00 0.00 0.04 0.00 0.00 0.08 0.01 -0.02 0.00 3 1 0.00 0.00 0.78 0.00 0.00 0.57 0.41 -0.03 0.00 4 1 0.00 0.00 0.09 0.00 0.00 0.08 0.01 0.02 0.00 5 1 0.00 0.00 -0.26 0.00 0.00 0.56 -0.18 0.37 0.00 6 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.00 0.00 7 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.23 -0.34 0.00 8 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.40 -0.03 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.18 0.36 0.00 10 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 11 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.01 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.9251 927.9292 937.2024 Red. masses -- 1.4796 1.4796 1.4555 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0000 0.0000 235.9064 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 8 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 10 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 11 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 12 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.7724 944.8120 945.0739 Red. masses -- 1.6482 1.6473 5.6986 Frc consts -- 0.8668 0.8664 2.9988 IR Inten -- 0.0040 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.10 0.00 0.11 -0.17 0.00 -0.02 -0.01 0.00 2 1 0.12 -0.09 0.00 0.62 0.33 0.00 0.22 -0.37 0.00 3 1 0.06 0.29 0.00 -0.08 0.14 0.00 0.01 0.02 0.00 4 1 -0.52 0.25 0.00 0.27 -0.32 0.00 0.21 0.35 0.00 5 1 0.07 -0.07 0.00 0.29 0.15 0.00 0.01 0.01 0.00 6 1 0.11 0.63 0.00 -0.10 0.30 0.00 -0.42 0.08 0.00 7 7 -0.06 -0.02 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 8 7 0.04 0.04 0.00 -0.08 0.03 0.00 -0.01 0.00 0.00 9 7 0.04 -0.08 0.00 0.04 0.03 0.00 0.01 -0.01 0.00 10 5 0.06 -0.11 0.00 0.09 0.06 0.00 0.18 -0.36 0.00 11 5 -0.12 -0.02 0.00 -0.01 -0.13 0.00 0.21 0.32 0.00 12 5 0.07 0.10 0.00 -0.11 0.05 0.00 -0.40 0.03 0.00 16 17 18 A A A Frequencies -- 1052.1497 1080.8228 1080.8395 Red. masses -- 1.0305 1.2590 1.2590 Frc consts -- 0.6721 0.8666 0.8666 IR Inten -- 0.0000 0.2032 0.2035 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.17 0.00 -0.43 0.26 0.00 0.28 -0.22 0.00 2 1 -0.44 -0.22 0.00 -0.02 -0.07 0.00 -0.46 -0.22 0.00 3 1 0.02 0.30 0.00 0.05 0.56 0.00 -0.02 0.27 0.00 4 1 0.41 -0.27 0.00 0.34 -0.26 0.00 -0.27 0.13 0.00 5 1 -0.27 -0.13 0.00 0.06 -0.01 0.00 0.55 0.27 0.00 6 1 0.03 0.49 0.00 -0.01 -0.47 0.00 -0.06 -0.22 0.00 7 7 0.02 -0.01 0.00 -0.08 0.03 0.00 0.03 -0.05 0.00 8 7 0.00 0.02 0.00 0.02 0.08 0.00 -0.03 0.04 0.00 9 7 -0.02 -0.01 0.00 0.02 -0.03 0.00 0.08 0.04 0.00 10 5 0.01 0.00 0.00 0.02 -0.05 0.00 -0.02 -0.01 0.00 11 5 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.03 0.00 12 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 19 20 21 A A A Frequencies -- 1245.7825 1314.1556 1400.3473 Red. masses -- 4.3019 1.4730 1.9469 Frc consts -- 3.9336 1.4988 2.2493 IR Inten -- 0.0000 0.0000 10.6826 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.21 0.00 0.43 -0.28 0.00 -0.31 0.29 0.00 2 1 0.26 0.13 0.00 0.22 0.11 0.00 0.07 0.15 0.00 3 1 0.03 0.38 0.00 0.03 0.51 0.00 0.02 0.59 0.00 4 1 -0.24 0.16 0.00 -0.20 0.14 0.00 -0.22 0.24 0.00 5 1 -0.35 -0.17 0.00 -0.46 -0.23 0.00 0.12 0.15 0.00 6 1 -0.02 -0.29 0.00 -0.02 -0.24 0.00 0.01 0.45 0.00 7 7 0.12 -0.08 0.00 -0.09 0.06 0.00 0.08 0.02 0.00 8 7 0.01 0.15 0.00 -0.01 -0.11 0.00 -0.02 -0.07 0.00 9 7 -0.13 -0.06 0.00 0.10 0.05 0.00 -0.05 0.06 0.00 10 5 -0.26 -0.13 0.00 0.01 0.01 0.00 -0.08 0.04 0.00 11 5 0.24 -0.16 0.00 -0.01 0.01 0.00 0.15 -0.03 0.00 12 5 0.02 0.29 0.00 0.00 -0.02 0.00 -0.03 -0.20 0.00 22 23 24 A A A Frequencies -- 1400.3734 1492.5102 1492.5227 Red. masses -- 1.9469 4.2395 4.2393 Frc consts -- 2.2495 5.5642 5.5640 IR Inten -- 10.6805 494.2678 494.2621 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.19 0.00 -0.33 0.30 0.00 0.39 -0.18 0.00 2 1 -0.41 -0.17 0.00 0.19 0.16 0.00 0.15 -0.14 0.00 3 1 -0.10 -0.14 0.00 0.08 -0.15 0.00 -0.06 -0.59 0.00 4 1 -0.32 0.13 0.00 0.07 -0.21 0.00 -0.22 -0.02 0.00 5 1 -0.54 -0.24 0.00 -0.51 -0.28 0.00 -0.19 0.01 0.00 6 1 -0.11 -0.10 0.00 -0.19 0.07 0.00 0.06 0.24 0.00 7 7 0.01 -0.08 0.00 0.21 -0.06 0.00 -0.13 0.17 0.00 8 7 -0.08 0.02 0.00 0.10 0.06 0.00 0.00 0.28 0.00 9 7 0.05 0.05 0.00 0.26 0.10 0.00 0.03 0.12 0.00 10 5 0.17 0.11 0.00 -0.25 -0.07 0.00 0.01 -0.18 0.00 11 5 0.09 -0.12 0.00 -0.23 0.01 0.00 0.08 -0.21 0.00 12 5 -0.07 0.05 0.00 -0.17 -0.05 0.00 0.02 -0.26 0.00 25 26 27 A A A Frequencies -- 2639.8480 2639.8689 2649.7846 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5112 4.5112 4.5544 IR Inten -- 283.7870 283.7948 0.0006 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.30 -0.61 0.00 -0.20 0.40 0.00 -0.25 0.51 0.00 3 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.02 0.04 0.00 0.45 0.67 0.00 -0.32 -0.48 0.00 5 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 6 1 0.72 -0.05 0.00 0.37 -0.03 0.00 0.57 -0.04 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.03 0.06 0.00 0.02 -0.04 0.00 0.02 -0.05 0.00 11 5 0.00 0.00 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 12 5 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 28 29 30 A A A Frequencies -- 3642.0036 3643.8243 3643.8321 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4154 8.4184 8.4184 IR Inten -- 0.0004 39.7873 39.7896 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.48 0.00 -0.04 -0.06 0.00 0.45 0.68 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.58 -0.04 0.00 0.66 -0.04 0.00 0.47 -0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 0.52 0.00 0.33 -0.66 0.00 -0.15 0.30 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.02 0.03 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 8 7 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 9 7 0.02 -0.04 0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52579 342.52720 685.05298 X 0.99335 0.11514 0.00000 Y -0.11514 0.99335 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26892 5.26890 2.63445 Zero-point vibrational energy 245819.6 (Joules/Mol) 58.75229 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.71 416.97 581.99 755.45 755.51 (Kelvin) 1021.76 1021.84 1053.74 1243.91 1335.08 1335.08 1348.42 1359.32 1359.37 1359.75 1513.81 1555.06 1555.09 1792.40 1890.77 2014.78 2014.82 2147.39 2147.40 3798.15 3798.18 3812.44 5240.02 5242.64 5242.66 Zero-point correction= 0.093628 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.065503 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.619098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.440 72.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.244 14.479 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.743004D-30 -30.129009 -69.374607 Total V=0 0.864302D+13 12.936666 29.787774 Vib (Bot) 0.255111D-42 -42.593270 -98.074629 Vib (Bot) 1 0.660401D+00 -0.180192 -0.414908 Vib (Bot) 2 0.659928D+00 -0.180503 -0.415624 Vib (Bot) 3 0.439173D+00 -0.357364 -0.822862 Vib (Bot) 4 0.305987D+00 -0.514297 -1.184211 Vib (Bot) 5 0.305948D+00 -0.514352 -1.184339 Vib (V=0) 0.296759D+01 0.472404 1.087751 Vib (V=0) 1 0.132833D+01 0.123306 0.283922 Vib (V=0) 2 0.132795D+01 0.123183 0.283638 Vib (V=0) 3 0.116549D+01 0.066507 0.153139 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108618D+01 0.035901 0.082665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006403 11.527668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000898 0.000001995 -0.000000028 2 1 -0.000000172 0.000001894 -0.000000132 3 1 -0.000001925 0.000000344 -0.000000046 4 1 -0.000001455 -0.000000946 -0.000000055 5 1 0.000000084 -0.000000882 -0.000000025 6 1 0.000002195 0.000000052 0.000000042 7 7 0.000001300 0.000001532 -0.000000078 8 7 -0.000000215 -0.000001801 -0.000000214 9 7 -0.000003820 -0.000000829 0.000000081 10 5 0.000002896 -0.000007109 0.000000466 11 5 0.000004091 0.000001772 0.000000166 12 5 -0.000003877 0.000003976 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007109 RMS 0.000002065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003674 RMS 0.000001312 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00986 0.01066 0.01067 0.01225 0.01226 Eigenvalues --- 0.01419 0.02986 0.02987 0.03414 0.08790 Eigenvalues --- 0.09157 0.09158 0.10672 0.11339 0.11340 Eigenvalues --- 0.15829 0.15831 0.16570 0.24422 0.24423 Eigenvalues --- 0.24770 0.26589 0.33643 0.33647 0.38188 Eigenvalues --- 0.38190 0.41651 0.47387 0.47388 0.47427 Angle between quadratic step and forces= 28.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 -0.00001 -0.00001 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25848 0.00000 0.00000 -0.00001 -0.00001 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25848 0.00000 0.00000 -0.00001 -0.00001 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R8 2.70340 0.00000 0.00000 0.00001 0.00001 2.70341 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R10 2.70339 0.00000 0.00000 0.00000 0.00000 2.70340 R11 2.70339 0.00000 0.00000 0.00001 0.00001 2.70340 R12 2.70342 0.00000 0.00000 -0.00001 -0.00001 2.70341 A1 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 A2 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06935 A3 2.14445 0.00000 0.00000 0.00002 0.00002 2.14447 A4 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A5 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 A6 2.14444 0.00000 0.00000 0.00001 0.00001 2.14445 A7 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A8 2.06937 0.00000 0.00000 0.00000 0.00000 2.06938 A9 2.14444 0.00000 0.00000 -0.00001 -0.00001 2.14444 A10 2.11941 0.00000 0.00000 0.00002 0.00002 2.11943 A11 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A12 2.04434 0.00000 0.00000 -0.00002 -0.00002 2.04432 A13 2.11941 0.00000 0.00000 0.00001 0.00001 2.11942 A14 2.11942 0.00000 0.00000 -0.00001 -0.00001 2.11941 A15 2.04435 0.00000 0.00000 0.00000 0.00000 2.04436 A16 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A17 2.11942 0.00000 0.00000 0.00001 0.00001 2.11943 A18 2.04434 0.00000 0.00000 0.00000 0.00000 2.04433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-2.232286D-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(4,11) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,12) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 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) 118.5659 -DE/DX = 0.0 ! ! A2 A(1,7,12) 118.566 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8681 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5667 -DE/DX = 0.0 ! ! A5 A(3,8,11) 118.5658 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8675 -DE/DX = 0.0 ! ! A7 A(5,9,11) 118.5661 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5664 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8675 -DE/DX = 0.0 ! ! A10 A(2,10,7) 121.4335 -DE/DX = 0.0 ! ! A11 A(2,10,8) 121.4343 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1323 -DE/DX = 0.0 ! ! A13 A(4,11,8) 121.4332 -DE/DX = 0.0 ! ! A14 A(4,11,9) 121.4339 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1328 -DE/DX = 0.0 ! ! A16 A(6,12,7) 121.4343 -DE/DX = 0.0 ! ! A17 A(6,12,9) 121.4339 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1318 -DE/DX = 0.0 ! ! D1 D(1,7,10,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) -179.9998 -DE/DX = 0.0 ! ! D3 D(12,7,10,2) 179.9999 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(1,7,12,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0001 -DE/DX = 0.0 ! ! D9 D(3,8,10,2) 0.0001 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 179.9998 -DE/DX = 0.0 ! ! D11 D(11,8,10,2) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) -0.0003 -DE/DX = 0.0 ! ! D13 D(3,8,11,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,11,9) -179.9999 -DE/DX = 0.0 ! ! D15 D(10,8,11,4) -180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0001 -DE/DX = 0.0 ! ! D17 D(5,9,11,4) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,11,8) 179.9999 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) 180.0002 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0001 -DE/DX = 0.0 ! ! D21 D(5,9,12,6) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,9,12,7) -180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,6) 179.9999 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 12 minutes 24.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 17:19:05 2012.