Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66582/Gau-11243.inp -scrdir=/home/scan-user-1/run/66582/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11244. 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 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2969114.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61236 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82834 -0.00006 B -1.0616 -0.90688 0.00001 B -0.25461 1.37269 0.00006 B 1.31622 -0.4659 -0.00006 N -1.31626 0.4658 -0.00006 N 0.25472 -1.37267 0.00007 N 1.06152 0.90697 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0861 estimate D2E/DX2 ! ! R2 R(2,11) 1.0861 estimate D2E/DX2 ! ! R3 R(3,9) 1.086 estimate D2E/DX2 ! ! R4 R(4,12) 1.086 estimate D2E/DX2 ! ! R5 R(5,8) 1.0861 estimate D2E/DX2 ! ! R6 R(6,10) 1.0861 estimate D2E/DX2 ! ! R7 R(7,10) 1.3961 estimate D2E/DX2 ! ! R8 R(7,11) 1.3963 estimate D2E/DX2 ! ! R9 R(8,10) 1.3963 estimate D2E/DX2 ! ! R10 R(8,12) 1.3961 estimate D2E/DX2 ! ! R11 R(9,11) 1.3961 estimate D2E/DX2 ! ! R12 R(9,12) 1.3963 estimate D2E/DX2 ! ! A1 A(1,7,10) 120.0078 estimate D2E/DX2 ! ! A2 A(1,7,11) 119.9949 estimate D2E/DX2 ! ! A3 A(10,7,11) 119.9972 estimate D2E/DX2 ! ! A4 A(5,8,10) 119.9904 estimate D2E/DX2 ! ! A5 A(5,8,12) 120.0014 estimate D2E/DX2 ! ! A6 A(10,8,12) 120.0083 estimate D2E/DX2 ! ! A7 A(3,9,11) 120.0086 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.9966 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9948 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0107 estimate D2E/DX2 ! ! A11 A(6,10,8) 119.9947 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9946 estimate D2E/DX2 ! ! A13 A(2,11,7) 119.988 estimate D2E/DX2 ! ! A14 A(2,11,9) 120.004 estimate D2E/DX2 ! ! A15 A(7,11,9) 120.0079 estimate D2E/DX2 ! ! A16 A(4,12,8) 120.0094 estimate D2E/DX2 ! ! A17 A(4,12,9) 119.9934 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9972 estimate D2E/DX2 ! ! D1 D(1,7,10,6) 0.007 estimate D2E/DX2 ! ! D2 D(1,7,10,8) 179.9987 estimate D2E/DX2 ! ! D3 D(11,7,10,6) -179.9972 estimate D2E/DX2 ! ! D4 D(11,7,10,8) -0.0055 estimate D2E/DX2 ! ! D5 D(1,7,11,2) -0.0019 estimate D2E/DX2 ! ! D6 D(1,7,11,9) 179.99 estimate D2E/DX2 ! ! D7 D(10,7,11,2) -179.9977 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0058 estimate D2E/DX2 ! ! D9 D(5,8,10,6) -0.0082 estimate D2E/DX2 ! ! D10 D(5,8,10,7) -180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,6) -179.9973 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0109 estimate D2E/DX2 ! ! D13 D(5,8,12,4) 0.0054 estimate D2E/DX2 ! ! D14 D(5,8,12,9) -179.9942 estimate D2E/DX2 ! ! D15 D(10,8,12,4) 179.9945 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0051 estimate D2E/DX2 ! ! D17 D(3,9,11,2) 0.0005 estimate D2E/DX2 ! ! D18 D(3,9,11,7) -179.9914 estimate D2E/DX2 ! ! D19 D(12,9,11,2) -179.9964 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0117 estimate D2E/DX2 ! ! D21 D(3,9,12,4) -0.0027 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 179.9968 estimate D2E/DX2 ! ! D23 D(11,9,12,4) 179.9942 estimate D2E/DX2 ! ! D24 D(11,9,12,8) -0.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.887214 -1.612478 -0.000065 2 1 0 0.452667 -2.440560 0.000077 3 1 0 2.340064 -0.828187 -0.000148 4 1 0 1.887310 1.612355 0.000009 5 1 0 -0.452800 2.440527 0.000014 6 1 0 -2.340022 0.828335 -0.000059 7 5 0 -1.061595 -0.906879 0.000005 8 5 0 -0.254608 1.372692 0.000061 9 5 0 1.316222 -0.465902 -0.000055 10 7 0 -1.316262 0.465796 -0.000056 11 7 0 0.254724 -1.372673 0.000067 12 7 0 1.061518 0.906968 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.482088 0.000000 3 H 4.299418 2.482340 0.000000 4 H 4.964532 4.299340 2.482183 0.000000 5 H 4.299348 4.964361 4.299370 2.482334 0.000000 6 H 2.482459 4.299394 4.964602 4.299421 2.482090 7 B 1.086056 2.155265 3.402569 3.878477 3.402317 8 B 3.402447 3.878289 3.402380 2.155284 1.086072 9 B 3.402446 2.155227 1.086049 2.155294 3.402465 10 N 2.155275 3.402354 3.878545 3.402568 2.155256 11 N 2.155320 1.086077 2.155251 3.402312 3.878284 12 N 3.878483 3.402447 2.155329 1.086049 2.155217 6 7 8 9 10 6 H 0.000000 7 B 2.155306 0.000000 8 B 2.155290 2.418196 0.000000 9 B 3.878553 2.418362 2.418250 0.000000 10 N 1.086057 1.396099 1.396270 2.792496 0.000000 11 N 3.402520 1.396302 2.792212 1.396070 2.418257 12 N 3.402449 2.792427 1.396097 1.396297 2.418361 11 12 11 N 0.000000 12 N 2.418198 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 -1.884939 1.615140 0.000065 2 1 0 0.456106 2.439924 -0.000077 3 1 0 2.341230 0.824893 0.000148 4 1 0 1.885037 -1.615008 -0.000009 5 1 0 -0.456237 -2.439882 -0.000014 6 1 0 -2.341186 -0.825033 0.000059 7 5 0 -1.060315 0.908378 -0.000005 8 5 0 -0.256541 -1.372328 -0.000061 9 5 0 1.316878 0.464051 0.000055 10 7 0 -1.316916 -0.463937 0.000056 11 7 0 0.256659 1.372317 -0.000067 12 7 0 1.060240 -0.908458 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5076339 5.5068885 2.7536306 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 201.7366397492 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462286. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643841357 A.U. after 11 cycles Convg = 0.9756D-08 -V/T = 2.0073 ********************************************************************** 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 -- -14.31362 -14.31362 -14.31361 -6.72094 -6.72093 Alpha occ. eigenvalues -- -6.72093 -0.89008 -0.82833 -0.82832 -0.54193 Alpha occ. eigenvalues -- -0.52527 -0.52526 -0.43540 -0.43340 -0.43337 Alpha occ. eigenvalues -- -0.39264 -0.36711 -0.31573 -0.31570 -0.27649 Alpha occ. eigenvalues -- -0.27648 Alpha virt. eigenvalues -- 0.03661 0.03663 0.06144 0.10181 0.10182 Alpha virt. eigenvalues -- 0.13917 0.19098 0.22174 0.22176 0.25138 Alpha virt. eigenvalues -- 0.30038 0.30039 0.31603 0.36705 0.36708 Alpha virt. eigenvalues -- 0.41956 0.41957 0.43023 0.47348 0.48339 Alpha virt. eigenvalues -- 0.48340 0.58180 0.58184 0.68494 0.71569 Alpha virt. eigenvalues -- 0.78587 0.78590 0.79221 0.79223 0.81318 Alpha virt. eigenvalues -- 0.81322 0.83465 0.89540 0.93115 0.93429 Alpha virt. eigenvalues -- 0.93429 1.02375 1.09548 1.09550 1.10460 Alpha virt. eigenvalues -- 1.10611 1.22861 1.23290 1.23295 1.28875 Alpha virt. eigenvalues -- 1.28875 1.30424 1.31368 1.31372 1.45814 Alpha virt. eigenvalues -- 1.45821 1.52248 1.69848 1.78405 1.78408 Alpha virt. eigenvalues -- 1.88221 1.88226 1.88612 1.88616 1.94525 Alpha virt. eigenvalues -- 1.96637 1.96640 2.02782 2.18186 2.18195 Alpha virt. eigenvalues -- 2.29840 2.30184 2.30185 2.35728 2.39742 Alpha virt. eigenvalues -- 2.39743 2.40202 2.41048 2.41051 2.49795 Alpha virt. eigenvalues -- 2.54024 2.54031 2.54064 2.57382 2.57384 Alpha virt. eigenvalues -- 2.74349 2.78532 2.78533 2.92752 2.95147 Alpha virt. eigenvalues -- 2.95154 3.18810 3.18811 3.20169 3.23110 Alpha virt. eigenvalues -- 3.53123 3.53127 3.61337 3.61338 3.65369 Alpha virt. eigenvalues -- 4.12404 4.19676 4.19680 4.28045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.797672 -0.005342 -0.000237 0.000015 -0.000237 -0.005343 2 H -0.005342 0.468784 -0.005347 -0.000096 0.000015 -0.000096 3 H -0.000237 -0.005347 0.797621 -0.005340 -0.000237 0.000015 4 H 0.000015 -0.000096 -0.005340 0.468769 -0.005343 -0.000096 5 H -0.000237 0.000015 -0.000237 -0.005343 0.797721 -0.005343 6 H -0.005343 -0.000096 0.000015 -0.000096 -0.005343 0.468753 7 B 0.379439 -0.029345 0.004474 0.001065 0.004476 -0.029353 8 B 0.004474 0.001066 0.004474 -0.029349 0.379451 -0.029348 9 B 0.004476 -0.029354 0.379457 -0.029348 0.004475 0.001065 10 N -0.045980 0.002094 -0.000063 0.002094 -0.045997 0.345121 11 N -0.045989 0.345107 -0.045958 0.002094 -0.000063 0.002095 12 N -0.000063 0.002096 -0.045978 0.345109 -0.045986 0.002094 7 8 9 10 11 12 1 H 0.379439 0.004474 0.004476 -0.045980 -0.045989 -0.000063 2 H -0.029345 0.001066 -0.029354 0.002094 0.345107 0.002096 3 H 0.004474 0.004474 0.379457 -0.000063 -0.045958 -0.045978 4 H 0.001065 -0.029349 -0.029348 0.002094 0.002094 0.345109 5 H 0.004476 0.379451 0.004475 -0.045997 -0.000063 -0.045986 6 H -0.029353 -0.029348 0.001065 0.345121 0.002095 0.002094 7 B 3.484452 -0.011222 -0.011229 0.480218 0.480081 -0.022933 8 B -0.011222 3.484390 -0.011241 0.480092 -0.022935 0.480206 9 B -0.011229 -0.011241 3.484489 -0.022930 0.480255 0.480074 10 N 0.480218 0.480092 -0.022930 6.284726 -0.020993 -0.020959 11 N 0.480081 -0.022935 0.480255 -0.020993 6.284670 -0.020996 12 N -0.022933 0.480206 0.480074 -0.020959 -0.020996 6.284755 Mulliken atomic charges: 1 1 H -0.082887 2 H 0.250417 3 H -0.082881 4 H 0.250426 5 H -0.082933 6 H 0.250436 7 B 0.269876 8 B 0.269944 9 B 0.269813 10 N -0.437424 11 N -0.437369 12 N -0.437418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.186989 8 B 0.187011 9 B 0.186932 10 N -0.186988 11 N -0.186952 12 N -0.186992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.6330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2782 YY= -32.2797 ZZ= -36.3311 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3515 YY= 1.3500 ZZ= -2.7015 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1730 YYY= 13.1997 ZZZ= -0.0001 XYY= 8.1716 XXY= -13.2005 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0002 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.2459 YYYY= -277.2311 ZZZZ= -35.6152 XXXY= 0.0022 XXXZ= -0.0019 YYYX= -0.0015 YYYZ= -0.0019 ZZZX= 0.0003 ZZZY= 0.0003 XXYY= -92.4113 XXZZ= -58.3551 YYZZ= -58.3504 XXYZ= -0.0008 YYXZ= -0.0005 ZZXY= 0.0001 N-N= 2.017366397492D+02 E-N=-9.680358333285D+02 KE= 2.408924846342D+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 -0.052487048 -0.044855892 -0.000000937 2 1 -0.010062426 0.054291750 -0.000001894 3 1 0.065092264 -0.023040611 -0.000006347 4 1 -0.041985367 -0.035845130 -0.000001080 5 1 -0.012587426 0.067875297 0.000004086 6 1 0.052038995 -0.018439052 -0.000000664 7 5 0.012286066 0.010305540 -0.000001576 8 5 0.002832751 -0.015690065 -0.000012336 9 5 -0.015006504 0.005437181 0.000010056 10 7 -0.059403574 0.021133430 0.000007782 11 7 0.011382128 -0.062053000 -0.000000360 12 7 0.047900141 0.040880553 0.000003269 ------------------------------------------------------------------- Cartesian Forces: Max 0.067875297 RMS 0.031680764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069049782 RMS 0.023645963 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 --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02272 0.02272 0.02272 0.02272 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35270 0.35271 Eigenvalues --- 0.35272 0.35272 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 RFO step: Lambda=-6.99975565D-02 EMin= 2.27065198D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04983438 RMS(Int)= 0.00021042 Iteration 2 RMS(Cart)= 0.00021542 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 0.06904 0.00000 0.12065 0.12065 2.17300 R2 2.05239 -0.05522 0.00000 -0.09650 -0.09650 1.95589 R3 2.05234 0.06905 0.00000 0.12066 0.12066 2.17300 R4 2.05234 -0.05521 0.00000 -0.09647 -0.09647 1.95586 R5 2.05238 0.06903 0.00000 0.12064 0.12064 2.17302 R6 2.05235 -0.05521 0.00000 -0.09648 -0.09648 1.95587 R7 2.63824 0.03053 0.00000 0.04233 0.04233 2.68058 R8 2.63863 0.03036 0.00000 0.04213 0.04213 2.68076 R9 2.63857 0.03038 0.00000 0.04215 0.04215 2.68072 R10 2.63824 0.03046 0.00000 0.04223 0.04223 2.68047 R11 2.63819 0.03051 0.00000 0.04231 0.04231 2.68050 R12 2.63862 0.03043 0.00000 0.04222 0.04222 2.68084 A1 2.09453 0.00571 0.00000 0.01454 0.01454 2.10907 A2 2.09431 0.00573 0.00000 0.01461 0.01461 2.10892 A3 2.09435 -0.01145 0.00000 -0.02915 -0.02915 2.06519 A4 2.09423 0.00578 0.00000 0.01474 0.01474 2.10897 A5 2.09442 0.00574 0.00000 0.01461 0.01461 2.10902 A6 2.09454 -0.01152 0.00000 -0.02934 -0.02934 2.06520 A7 2.09454 0.00573 0.00000 0.01458 0.01458 2.10912 A8 2.09434 0.00576 0.00000 0.01469 0.01469 2.10903 A9 2.09430 -0.01149 0.00000 -0.02927 -0.02927 2.06504 A10 2.09458 -0.00574 0.00000 -0.01463 -0.01463 2.07996 A11 2.09430 -0.00574 0.00000 -0.01462 -0.01462 2.07968 A12 2.09430 0.01148 0.00000 0.02925 0.02925 2.12355 A13 2.09419 -0.00573 0.00000 -0.01461 -0.01461 2.07958 A14 2.09447 -0.00571 0.00000 -0.01455 -0.01455 2.07992 A15 2.09453 0.01144 0.00000 0.02916 0.02916 2.12369 A16 2.09456 -0.00577 0.00000 -0.01469 -0.01469 2.07987 A17 2.09428 -0.00576 0.00000 -0.01466 -0.01466 2.07961 A18 2.09435 0.01152 0.00000 0.02936 0.02936 2.12370 D1 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D4 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D5 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D6 3.14142 0.00000 0.00000 0.00002 0.00003 3.14144 D7 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D8 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D9 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00012 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D12 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D13 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D14 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14152 D15 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D16 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D19 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D20 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00018 D21 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D22 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D23 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D24 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.069050 0.000450 NO RMS Force 0.023646 0.000300 NO Maximum Displacement 0.182237 0.001800 NO RMS Displacement 0.049895 0.001200 NO Predicted change in Energy=-3.575932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.961683 -1.676123 -0.000060 2 1 0 0.445189 -2.400468 0.000066 3 1 0 2.432472 -0.860904 -0.000138 4 1 0 1.856187 1.585823 0.000009 5 1 0 -0.470641 2.536963 0.000015 6 1 0 -2.301521 0.814702 -0.000047 7 5 0 -1.087493 -0.929083 0.000001 8 5 0 -0.260884 1.406343 0.000046 9 5 0 1.348440 -0.477304 -0.000047 10 7 0 -1.325875 0.469243 -0.000051 11 7 0 0.256594 -1.382783 0.000059 12 7 0 1.069219 0.913585 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.513506 0.000000 3 H 4.469136 2.513872 0.000000 4 H 5.021596 4.228645 2.513678 0.000000 5 H 4.469149 5.021650 4.469179 2.513721 0.000000 6 H 2.513901 4.228681 5.021787 4.228613 2.513624 7 B 1.149903 2.124639 3.520625 3.871693 3.520508 8 B 3.520556 3.871738 3.520593 2.124666 1.149912 9 B 3.520523 2.124718 1.149902 2.124688 3.520633 10 N 2.237598 3.372226 3.986785 3.372280 2.237608 11 N 2.237589 1.035013 2.237588 3.372139 3.986637 12 N 3.986597 3.372293 2.237692 1.034999 2.237527 6 7 8 9 10 6 H 0.000000 7 B 2.124771 0.000000 8 B 2.124674 2.477397 0.000000 9 B 3.871886 2.477474 2.477509 0.000000 10 N 1.035002 1.418499 1.418577 2.836884 0.000000 11 N 3.372372 1.418596 2.836725 1.418457 2.436023 12 N 3.372191 2.836694 1.418445 1.418638 2.435963 11 12 11 N 0.000000 12 N 2.435911 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 -0.609621 2.507179 0.000058 2 1 0 1.765901 1.685837 -0.000067 3 1 0 2.476207 -0.725598 0.000137 4 1 0 0.576937 -2.372217 -0.000011 5 1 0 -1.866418 -1.781615 -0.000016 6 1 0 -2.342980 0.686419 0.000045 7 5 0 -0.338014 1.389813 -0.000002 8 5 0 -1.034622 -0.987629 -0.000048 9 5 0 1.372722 -0.402185 0.000046 10 7 0 -1.349701 0.395514 0.000050 11 7 0 1.017361 0.971037 -0.000060 12 7 0 0.332274 -1.366551 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3533364 5.3528687 2.6765513 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 199.1714064175 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678912576 A.U. after 13 cycles Convg = 0.2876D-08 -V/T = 2.0088 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 -0.018507705 -0.015806287 0.000001270 2 1 -0.003914371 0.021176822 -0.000001195 3 1 0.022944051 -0.008114534 -0.000001675 4 1 -0.016372271 -0.013969685 -0.000001059 5 1 -0.004440130 0.023927483 0.000003955 6 1 0.020281153 -0.007204524 -0.000001197 7 5 0.004095500 0.003443809 -0.000002638 8 5 0.000953698 -0.005184634 -0.000011504 9 5 -0.005034606 0.001848306 0.000006998 10 7 -0.021139480 0.007526090 0.000007836 11 7 0.003972751 -0.022142705 -0.000002886 12 7 0.017161410 0.014499860 0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.023927483 RMS 0.011506822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024338731 RMS 0.008561085 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= -3.51D-02 DEPred=-3.58D-02 R= 9.81D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02272 0.02272 0.02272 0.02272 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22136 0.34711 0.35271 Eigenvalues --- 0.35271 0.35273 0.35273 0.36418 0.42067 Eigenvalues --- 0.42070 0.46256 0.46258 0.46260 0.46710 RFO step: Lambda=-1.16853561D-04 EMin= 2.27065204D-02 Quartic linear search produced a step of 0.60009. Iteration 1 RMS(Cart)= 0.03013379 RMS(Int)= 0.00008273 Iteration 2 RMS(Cart)= 0.00009194 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17300 0.02434 0.07240 -0.00320 0.06921 2.24221 R2 1.95589 -0.02154 -0.05791 -0.00683 -0.06474 1.89115 R3 2.17300 0.02434 0.07241 -0.00322 0.06919 2.24219 R4 1.95586 -0.02152 -0.05789 -0.00679 -0.06468 1.89118 R5 2.17302 0.02434 0.07240 -0.00319 0.06920 2.24222 R6 1.95587 -0.02152 -0.05790 -0.00679 -0.06468 1.89119 R7 2.68058 0.01006 0.02540 -0.00375 0.02165 2.70222 R8 2.68076 0.00998 0.02528 -0.00383 0.02145 2.70221 R9 2.68072 0.01006 0.02530 -0.00358 0.02172 2.70244 R10 2.68047 0.01009 0.02534 -0.00357 0.02177 2.70224 R11 2.68050 0.01011 0.02539 -0.00359 0.02180 2.70230 R12 2.68084 0.01000 0.02533 -0.00383 0.02150 2.70234 A1 2.10907 0.00226 0.00873 0.00164 0.01037 2.11944 A2 2.10892 0.00226 0.00877 0.00157 0.01034 2.11926 A3 2.06519 -0.00453 -0.01750 -0.00321 -0.02071 2.04448 A4 2.10897 0.00227 0.00884 0.00144 0.01028 2.11925 A5 2.10902 0.00229 0.00876 0.00176 0.01052 2.11954 A6 2.06520 -0.00456 -0.01761 -0.00319 -0.02080 2.04439 A7 2.10912 0.00226 0.00875 0.00163 0.01038 2.11950 A8 2.10903 0.00224 0.00882 0.00126 0.01007 2.11910 A9 2.06504 -0.00450 -0.01756 -0.00289 -0.02045 2.04459 A10 2.07996 -0.00231 -0.00878 -0.00193 -0.01070 2.06925 A11 2.07968 -0.00225 -0.00878 -0.00137 -0.01014 2.06954 A12 2.12355 0.00456 0.01755 0.00329 0.02085 2.14440 A13 2.07958 -0.00224 -0.00877 -0.00133 -0.01010 2.06948 A14 2.07992 -0.00227 -0.00873 -0.00172 -0.01045 2.06946 A15 2.12369 0.00451 0.01750 0.00306 0.02055 2.14424 A16 2.07987 -0.00228 -0.00882 -0.00164 -0.01046 2.06941 A17 2.07961 -0.00224 -0.00880 -0.00131 -0.01011 2.06951 A18 2.12370 0.00452 0.01762 0.00295 0.02056 2.14426 D1 0.00011 0.00000 -0.00001 -0.00006 -0.00006 0.00004 D2 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D4 -0.00008 0.00000 0.00001 0.00008 0.00009 0.00001 D5 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00003 D6 3.14144 0.00000 0.00002 0.00011 0.00013 3.14157 D7 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 -0.00009 0.00000 0.00001 0.00005 0.00006 -0.00003 D9 -0.00012 0.00000 0.00002 0.00010 0.00012 0.00001 D10 -3.14158 0.00000 0.00001 0.00003 0.00003 -3.14155 D11 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D12 0.00015 0.00000 -0.00002 -0.00014 -0.00016 -0.00001 D13 0.00007 0.00000 -0.00002 -0.00010 -0.00011 -0.00004 D14 -3.14152 0.00000 -0.00002 -0.00010 -0.00011 3.14156 D15 3.14152 0.00000 0.00001 0.00007 0.00008 -3.14158 D16 -0.00007 0.00000 0.00001 0.00007 0.00008 0.00002 D17 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D18 -3.14145 0.00000 -0.00001 -0.00006 -0.00007 -3.14152 D19 -3.14154 0.00000 -0.00001 -0.00005 -0.00006 3.14158 D20 0.00018 0.00000 -0.00002 -0.00012 -0.00014 0.00004 D21 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D22 3.14153 0.00000 0.00000 0.00000 -0.00001 3.14153 D23 3.14150 0.00000 0.00001 0.00006 0.00006 3.14157 D24 -0.00009 0.00000 0.00001 0.00006 0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.024339 0.000450 NO RMS Force 0.008561 0.000300 NO Maximum Displacement 0.104946 0.001800 NO RMS Displacement 0.030156 0.001200 NO Predicted change in Energy=-5.390884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.004644 -1.712728 -0.000022 2 1 0 0.439426 -2.369329 0.000002 3 1 0 2.485552 -0.879602 -0.000060 4 1 0 1.832176 1.565275 0.000001 5 1 0 -0.480977 2.592498 0.000014 6 1 0 -2.271596 0.803878 0.000002 7 5 0 -1.102557 -0.941962 -0.000018 8 5 0 -0.264397 1.425899 -0.000026 9 5 0 1.366968 -0.483888 -0.000010 10 7 0 -1.328129 0.470089 -0.000027 11 7 0 0.256910 -1.385360 0.000010 12 7 0 1.071272 0.915224 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.530732 0.000000 3 H 4.566832 2.530992 0.000000 4 H 5.046433 4.173831 2.530676 0.000000 5 H 4.566895 5.046471 4.566811 2.530981 0.000000 6 H 2.530725 4.173594 5.046243 4.173808 2.530905 7 B 1.186525 2.101211 3.588650 3.859908 3.588700 8 B 3.588793 3.859939 3.588531 2.101201 1.186532 9 B 3.588567 2.101243 1.186516 2.101306 3.588739 10 N 2.285248 3.344629 4.045470 3.344692 2.285232 11 N 2.285125 1.000753 2.285308 3.344803 4.045718 12 N 4.045662 3.344774 2.285079 1.000771 2.285328 6 7 8 9 10 6 H 0.000000 7 B 2.101098 0.000000 8 B 2.101371 2.511828 0.000000 9 B 3.859727 2.511650 2.511700 0.000000 10 N 1.000773 1.429955 1.430070 2.858954 0.000000 11 N 3.344564 1.429948 2.859185 1.429993 2.440295 12 N 3.344722 2.859137 1.429965 1.430017 2.440342 11 12 11 N 0.000000 12 N 2.440465 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396195 1.100142 0.000009 2 1 0 1.965792 -1.393722 -0.000014 3 1 0 -0.245434 -2.625144 0.000048 4 1 0 -2.189946 -1.005517 -0.000013 5 1 0 -2.150880 1.525162 -0.000026 6 1 0 0.224317 2.399187 -0.000014 7 5 0 1.317874 0.605100 0.000006 8 5 0 -1.183065 0.838727 0.000014 9 5 0 -0.134855 -1.443792 -0.000002 10 7 0 0.131073 1.402767 0.000015 11 7 0 1.149420 -0.814891 -0.000022 12 7 0 -1.280467 -0.587917 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2805605 5.2798127 2.6400933 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 198.0671491549 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684283583 A.U. after 13 cycles Convg = 0.4609D-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 -0.003133184 -0.002662409 -0.000000042 2 1 0.001502518 -0.008086900 -0.000000032 3 1 0.003871816 -0.001393785 0.000001693 4 1 0.006234544 0.005326957 -0.000000547 5 1 -0.000739192 0.004034561 -0.000001673 6 1 -0.007732243 0.002758324 -0.000001152 7 5 0.002722474 0.002313982 0.000001756 8 5 0.000659460 -0.003595075 0.000005243 9 5 -0.003379335 0.001234821 -0.000001957 10 7 0.007113425 -0.002456475 -0.000000457 11 7 -0.001364519 0.007397099 -0.000001696 12 7 -0.005755765 -0.004871102 -0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008086900 RMS 0.003582758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008225297 RMS 0.002173454 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= -5.37D-03 DEPred=-5.39D-03 R= 9.96D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4972D-01 Trust test= 9.96D-01 RLast= 1.83D-01 DXMaxT set to 5.50D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02272 0.02272 0.02272 0.02272 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21773 0.22000 0.22000 0.29806 0.35271 Eigenvalues --- 0.35271 0.35273 0.35273 0.42121 0.42124 Eigenvalues --- 0.43077 0.46256 0.46258 0.46260 0.46668 RFO step: Lambda=-6.18188121D-04 EMin= 2.27065196D-02 Quartic linear search produced a step of -0.05553. Iteration 1 RMS(Cart)= 0.00640897 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24221 0.00411 -0.00384 0.01824 0.01440 2.25661 R2 1.89115 0.00823 0.00359 0.01553 0.01913 1.91028 R3 2.24219 0.00411 -0.00384 0.01825 0.01441 2.25660 R4 1.89118 0.00820 0.00359 0.01547 0.01906 1.91024 R5 2.24222 0.00410 -0.00384 0.01822 0.01437 2.25660 R6 1.89119 0.00821 0.00359 0.01549 0.01908 1.91027 R7 2.70222 0.00062 -0.00120 0.00356 0.00236 2.70458 R8 2.70221 0.00062 -0.00119 0.00354 0.00235 2.70456 R9 2.70244 0.00055 -0.00121 0.00340 0.00219 2.70463 R10 2.70224 0.00055 -0.00121 0.00341 0.00220 2.70445 R11 2.70230 0.00061 -0.00121 0.00354 0.00233 2.70462 R12 2.70234 0.00059 -0.00119 0.00347 0.00228 2.70462 A1 2.11944 -0.00003 -0.00058 0.00092 0.00034 2.11978 A2 2.11926 -0.00002 -0.00057 0.00099 0.00042 2.11968 A3 2.04448 0.00005 0.00115 -0.00191 -0.00076 2.04373 A4 2.11925 -0.00004 -0.00057 0.00093 0.00035 2.11960 A5 2.11954 -0.00005 -0.00058 0.00088 0.00030 2.11985 A6 2.04439 0.00008 0.00116 -0.00181 -0.00066 2.04374 A7 2.11950 -0.00005 -0.00058 0.00083 0.00026 2.11975 A8 2.11910 -0.00001 -0.00056 0.00104 0.00048 2.11958 A9 2.04459 0.00005 0.00114 -0.00187 -0.00074 2.04385 A10 2.06925 0.00005 0.00059 -0.00086 -0.00027 2.06898 A11 2.06954 0.00002 0.00056 -0.00100 -0.00044 2.06910 A12 2.14440 -0.00006 -0.00116 0.00187 0.00071 2.14510 A13 2.06948 0.00004 0.00056 -0.00087 -0.00031 2.06916 A14 2.06946 0.00003 0.00058 -0.00098 -0.00040 2.06906 A15 2.14424 -0.00007 -0.00114 0.00186 0.00072 2.14496 A16 2.06941 0.00002 0.00058 -0.00098 -0.00040 2.06902 A17 2.06951 0.00003 0.00056 -0.00089 -0.00033 2.06918 A18 2.14426 -0.00005 -0.00114 0.00186 0.00072 2.14499 D1 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00002 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D4 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D5 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 3.14157 0.00000 -0.00001 0.00000 0.00000 3.14157 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D9 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D10 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D11 3.14155 0.00000 0.00000 0.00004 0.00005 3.14159 D12 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D13 -0.00004 0.00000 0.00001 0.00003 0.00004 -0.00001 D14 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 D21 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D22 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D24 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 0.020441 0.001800 NO RMS Displacement 0.006409 0.001200 NO Predicted change in Energy=-3.282930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.011634 -1.718653 -0.000018 2 1 0 0.441522 -2.380146 -0.000010 3 1 0 2.494153 -0.882715 -0.000044 4 1 0 1.840437 1.572465 -0.000011 5 1 0 -0.482620 2.601418 0.000004 6 1 0 -2.281910 0.807658 -0.000012 7 5 0 -1.103723 -0.942971 -0.000009 8 5 0 -0.264680 1.427335 -0.000003 9 5 0 1.368414 -0.484365 -0.000016 10 7 0 -1.328960 0.470397 -0.000016 11 7 0 0.257095 -1.386238 0.000000 12 7 0 1.071911 0.915808 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540776 0.000000 3 H 4.582675 2.540787 0.000000 4 H 5.066548 4.192863 2.540719 0.000000 5 H 4.582673 5.066559 4.582615 2.540736 0.000000 6 H 2.540727 4.192753 5.066374 4.192694 2.540673 7 B 1.194145 2.110273 3.598381 3.872403 3.598397 8 B 3.598484 3.872419 3.598262 2.110114 1.194139 9 B 3.598359 2.110241 1.194141 2.110298 3.598386 10 N 2.293029 3.355622 4.055503 3.355537 2.292932 11 N 2.292952 1.010874 2.293026 3.355726 4.055684 12 N 4.055692 3.355698 2.292915 1.010856 2.292999 6 7 8 9 10 6 H 0.000000 7 B 2.110173 0.000000 8 B 2.110265 2.514427 0.000000 9 B 3.872233 2.514315 2.514277 0.000000 10 N 1.010871 1.431203 1.431230 2.861362 0.000000 11 N 3.355552 1.431192 2.861545 1.431225 2.441856 12 N 3.355565 2.861546 1.431131 1.431223 2.441838 11 12 11 N 0.000000 12 N 2.441996 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.312784 1.285100 0.000009 2 1 0 2.076263 -1.244643 0.000000 3 1 0 -0.043532 -2.645382 0.000034 4 1 0 -2.116033 -1.175690 0.000002 5 1 0 -2.269270 1.360420 -0.000014 6 1 0 0.039768 2.420308 0.000002 7 5 0 1.268953 0.705101 0.000000 8 5 0 -1.245137 0.746319 -0.000007 9 5 0 -0.023824 -1.451403 0.000007 10 7 0 0.023135 1.409573 0.000007 11 7 0 1.209270 -0.724846 -0.000010 12 7 0 -1.232397 -0.684755 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2652564 5.2645660 2.6324556 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 197.6740854662 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684591847 A.U. after 10 cycles Convg = 0.8465D-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 -0.000333980 -0.000276908 0.000000276 2 1 -0.000185646 0.001012292 0.000000184 3 1 0.000409003 -0.000154440 0.000000471 4 1 -0.000759855 -0.000669070 -0.000000012 5 1 -0.000070251 0.000430672 0.000000095 6 1 0.000972274 -0.000335681 -0.000000253 7 5 0.000762697 0.000676551 -0.000000365 8 5 0.000108769 -0.000994807 -0.000000606 9 5 -0.000937146 0.000338854 -0.000000088 10 7 -0.000641224 0.000227328 0.000001117 11 7 0.000162967 -0.000660611 -0.000000873 12 7 0.000512390 0.000405822 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012292 RMS 0.000474313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001029171 RMS 0.000304876 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= -3.08D-04 DEPred=-3.28D-04 R= 9.39D-01 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 9.2451D-01 1.2553D-01 Trust test= 9.39D-01 RLast= 4.18D-02 DXMaxT set to 5.50D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02272 0.02272 0.02272 0.02272 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21853 0.22000 0.22000 0.27365 0.35271 Eigenvalues --- 0.35271 0.35273 0.35273 0.42127 0.42130 Eigenvalues --- 0.46253 0.46258 0.46259 0.46504 0.49533 RFO step: Lambda=-7.84277434D-06 EMin= 2.27065180D-02 Quartic linear search produced a step of -0.06420. Iteration 1 RMS(Cart)= 0.00072514 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25661 0.00043 -0.00092 0.00240 0.00147 2.25808 R2 1.91028 -0.00103 -0.00123 -0.00079 -0.00202 1.90826 R3 2.25660 0.00044 -0.00093 0.00241 0.00148 2.25808 R4 1.91024 -0.00101 -0.00122 -0.00075 -0.00197 1.90827 R5 2.25660 0.00044 -0.00092 0.00240 0.00148 2.25808 R6 1.91027 -0.00103 -0.00123 -0.00079 -0.00202 1.90825 R7 2.70458 -0.00047 -0.00015 -0.00080 -0.00095 2.70363 R8 2.70456 -0.00043 -0.00015 -0.00072 -0.00087 2.70369 R9 2.70463 -0.00049 -0.00014 -0.00086 -0.00100 2.70363 R10 2.70445 -0.00041 -0.00014 -0.00070 -0.00084 2.70361 R11 2.70462 -0.00049 -0.00015 -0.00083 -0.00098 2.70364 R12 2.70462 -0.00047 -0.00015 -0.00081 -0.00096 2.70366 A1 2.11978 -0.00004 -0.00002 -0.00017 -0.00019 2.11959 A2 2.11968 -0.00003 -0.00003 -0.00008 -0.00011 2.11957 A3 2.04373 0.00006 0.00005 0.00025 0.00030 2.04402 A4 2.11960 -0.00001 -0.00002 -0.00003 -0.00005 2.11955 A5 2.11985 -0.00003 -0.00002 -0.00015 -0.00017 2.11967 A6 2.04374 0.00004 0.00004 0.00018 0.00022 2.04396 A7 2.11975 -0.00002 -0.00002 -0.00012 -0.00014 2.11961 A8 2.11958 0.00000 -0.00003 0.00002 -0.00001 2.11957 A9 2.04385 0.00003 0.00005 0.00011 0.00015 2.04401 A10 2.06898 0.00004 0.00002 0.00018 0.00019 2.06918 A11 2.06910 0.00002 0.00003 0.00007 0.00010 2.06920 A12 2.14510 -0.00006 -0.00005 -0.00025 -0.00030 2.14481 A13 2.06916 0.00002 0.00002 0.00011 0.00013 2.06929 A14 2.06906 0.00002 0.00003 0.00007 0.00010 2.06916 A15 2.14496 -0.00004 -0.00005 -0.00018 -0.00022 2.14474 A16 2.06902 0.00003 0.00003 0.00013 0.00016 2.06918 A17 2.06918 0.00000 0.00002 -0.00003 0.00000 2.06918 A18 2.14499 -0.00003 -0.00005 -0.00011 -0.00016 2.14483 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D18 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14157 0.00000 0.00000 0.00002 0.00001 3.14158 D23 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.002745 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-5.418284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.011762 -1.718724 -0.000014 2 1 0 0.441317 -2.378693 -0.000015 3 1 0 2.494366 -0.882832 -0.000031 4 1 0 1.839343 1.571451 -0.000012 5 1 0 -0.482658 2.601610 0.000002 6 1 0 -2.280596 0.807204 -0.000007 7 5 0 -1.103248 -0.942548 -0.000011 8 5 0 -0.264657 1.426742 -0.000005 9 5 0 1.367901 -0.484178 -0.000018 10 7 0 -1.328657 0.470284 -0.000012 11 7 0 0.257079 -1.385836 -0.000009 12 7 0 1.071575 0.915514 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540307 0.000000 3 H 4.583003 2.540199 0.000000 4 H 5.065201 4.190240 2.540189 0.000000 5 H 4.582952 5.065289 4.583014 2.540260 0.000000 6 H 2.540194 4.190317 5.065224 4.190223 2.540172 7 B 1.194926 2.109075 3.598110 3.870275 3.598081 8 B 3.598101 3.870367 3.598102 2.108970 1.194923 9 B 3.598087 2.108968 1.194926 2.108997 3.598147 10 N 2.293118 3.354024 4.055420 3.353922 2.293091 11 N 2.293132 1.009807 2.293135 3.353969 4.055483 12 N 4.055389 3.353957 2.293117 1.009812 2.293155 6 7 8 9 10 6 H 0.000000 7 B 2.108976 0.000000 8 B 2.108990 2.513319 0.000000 9 B 3.870297 2.513301 2.513337 0.000000 10 N 1.009804 1.430700 1.430702 2.860494 0.000000 11 N 3.353986 1.430732 2.860560 1.430704 2.441258 12 N 3.353921 2.860464 1.430688 1.430716 2.441177 11 12 11 N 0.000000 12 N 2.441233 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 0.611075 2.574446 0.000003 2 1 0 2.317907 0.692988 0.000004 3 1 0 1.923969 -1.816479 0.000020 4 1 0 -0.558736 -2.353820 0.000001 5 1 0 -2.535126 -0.757950 -0.000013 6 1 0 -1.759117 1.660785 -0.000004 7 5 0 0.335113 1.411823 0.000000 8 5 0 -1.390267 -0.415699 -0.000006 9 5 0 1.055128 -0.996135 0.000007 10 7 0 -1.024861 0.967553 0.000001 11 7 0 1.350405 0.403767 -0.000003 12 7 0 -0.325522 -1.371308 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683570 5.2680906 2.6341119 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 197.7390132901 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=27462724. SCF Done: E(RB3LYP) = -242.684603557 A.U. after 10 cycles Convg = 0.7957D-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 -0.000066560 -0.000059072 0.000000043 2 1 -0.000032035 0.000079133 0.000000084 3 1 0.000080087 -0.000030087 0.000000093 4 1 -0.000067932 -0.000063279 -0.000000009 5 1 -0.000009054 0.000088870 -0.000000001 6 1 0.000079526 -0.000032918 -0.000000124 7 5 0.000245475 0.000202072 0.000000098 8 5 0.000033707 -0.000301776 -0.000000152 9 5 -0.000246845 0.000144422 0.000000358 10 7 -0.000119033 -0.000024743 0.000000406 11 7 0.000011463 -0.000080118 -0.000000647 12 7 0.000091201 0.000077499 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301776 RMS 0.000099621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138787 RMS 0.000051513 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-05 DEPred=-5.42D-06 R= 2.16D+00 SS= 1.41D+00 RLast= 4.94D-03 DXNew= 9.2451D-01 1.4810D-02 Trust test= 2.16D+00 RLast= 4.94D-03 DXMaxT set to 5.50D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02271 0.02271 0.02271 0.02271 0.02271 Eigenvalues --- 0.02272 0.02272 0.02272 0.02272 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21062 0.21991 0.22008 0.25553 0.35271 Eigenvalues --- 0.35271 0.35273 0.35273 0.42017 0.42128 Eigenvalues --- 0.43204 0.46253 0.46258 0.46314 0.50134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.67064052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17415 -0.17415 Iteration 1 RMS(Cart)= 0.00015047 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25808 0.00009 0.00026 0.00013 0.00039 2.25847 R2 1.90826 -0.00008 -0.00035 0.00012 -0.00023 1.90803 R3 2.25808 0.00009 0.00026 0.00012 0.00038 2.25846 R4 1.90827 -0.00009 -0.00034 0.00009 -0.00026 1.90801 R5 2.25808 0.00009 0.00026 0.00013 0.00039 2.25847 R6 1.90825 -0.00009 -0.00035 0.00011 -0.00024 1.90802 R7 2.70363 -0.00014 -0.00017 -0.00020 -0.00036 2.70327 R8 2.70369 -0.00012 -0.00015 -0.00016 -0.00031 2.70338 R9 2.70363 -0.00008 -0.00017 -0.00003 -0.00020 2.70343 R10 2.70361 -0.00008 -0.00015 -0.00007 -0.00022 2.70339 R11 2.70364 -0.00007 -0.00017 -0.00002 -0.00019 2.70345 R12 2.70366 -0.00012 -0.00017 -0.00014 -0.00031 2.70336 A1 2.11959 -0.00003 -0.00003 -0.00016 -0.00020 2.11940 A2 2.11957 -0.00002 -0.00002 -0.00008 -0.00010 2.11947 A3 2.04402 0.00006 0.00005 0.00024 0.00029 2.04432 A4 2.11955 -0.00002 -0.00001 -0.00006 -0.00007 2.11948 A5 2.11967 -0.00005 -0.00003 -0.00028 -0.00031 2.11936 A6 2.04396 0.00007 0.00004 0.00034 0.00038 2.04434 A7 2.11961 -0.00003 -0.00002 -0.00018 -0.00020 2.11941 A8 2.11957 -0.00001 0.00000 -0.00004 -0.00004 2.11952 A9 2.04401 0.00004 0.00003 0.00022 0.00024 2.04425 A10 2.06918 0.00003 0.00003 0.00016 0.00019 2.06937 A11 2.06920 0.00003 0.00002 0.00014 0.00016 2.06936 A12 2.14481 -0.00006 -0.00005 -0.00030 -0.00035 2.14445 A13 2.06929 0.00000 0.00002 -0.00008 -0.00006 2.06923 A14 2.06916 0.00004 0.00002 0.00026 0.00027 2.06943 A15 2.14474 -0.00004 -0.00004 -0.00017 -0.00021 2.14453 A16 2.06918 0.00004 0.00003 0.00022 0.00025 2.06943 A17 2.06918 0.00002 0.00000 0.00010 0.00010 2.06928 A18 2.14483 -0.00007 -0.00003 -0.00032 -0.00035 2.14448 D1 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.567044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,11) 1.0098 -DE/DX = -0.0001 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,12) 1.0098 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0098 -DE/DX = -0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(1,7,10) 121.4436 -DE/DX = 0.0 ! ! A2 A(1,7,11) 121.4424 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.114 -DE/DX = 0.0001 ! ! A4 A(5,8,10) 121.4413 -DE/DX = 0.0 ! ! A5 A(5,8,12) 121.4482 -DE/DX = -0.0001 ! ! A6 A(10,8,12) 117.1105 -DE/DX = 0.0001 ! ! A7 A(3,9,11) 121.4449 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4423 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1129 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5552 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5564 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8884 -DE/DX = -0.0001 ! ! A13 A(2,11,7) 118.5616 -DE/DX = 0.0 ! ! A14 A(2,11,9) 118.5539 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8845 -DE/DX = 0.0 ! ! A16 A(4,12,8) 118.555 -DE/DX = 0.0 ! ! A17 A(4,12,9) 118.5552 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8898 -DE/DX = -0.0001 ! ! D1 D(1,7,10,6) 0.0004 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) 179.9998 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) -179.9996 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(1,7,11,2) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,7,11,9) 179.9994 -DE/DX = 0.0 ! ! D7 D(10,7,11,2) -179.9996 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0006 -DE/DX = 0.0 ! ! D9 D(5,8,10,6) -0.0002 -DE/DX = 0.0 ! ! D10 D(5,8,10,7) -179.9996 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) 179.9999 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0005 -DE/DX = 0.0 ! ! D13 D(5,8,12,4) -0.0003 -DE/DX = 0.0 ! ! D14 D(5,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,4) 179.9996 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,9,11,2) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) -179.9991 -DE/DX = 0.0 ! ! D19 D(12,9,11,2) 179.9999 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0009 -DE/DX = 0.0 ! ! D21 D(3,9,12,4) -0.0003 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 179.9995 -DE/DX = 0.0 ! ! D23 D(11,9,12,4) 179.9997 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.011762 -1.718724 -0.000014 2 1 0 0.441317 -2.378693 -0.000015 3 1 0 2.494366 -0.882832 -0.000031 4 1 0 1.839343 1.571451 -0.000012 5 1 0 -0.482658 2.601610 0.000002 6 1 0 -2.280596 0.807204 -0.000007 7 5 0 -1.103248 -0.942548 -0.000011 8 5 0 -0.264657 1.426742 -0.000005 9 5 0 1.367901 -0.484178 -0.000018 10 7 0 -1.328657 0.470284 -0.000012 11 7 0 0.257079 -1.385836 -0.000009 12 7 0 1.071575 0.915514 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540307 0.000000 3 H 4.583003 2.540199 0.000000 4 H 5.065201 4.190240 2.540189 0.000000 5 H 4.582952 5.065289 4.583014 2.540260 0.000000 6 H 2.540194 4.190317 5.065224 4.190223 2.540172 7 B 1.194926 2.109075 3.598110 3.870275 3.598081 8 B 3.598101 3.870367 3.598102 2.108970 1.194923 9 B 3.598087 2.108968 1.194926 2.108997 3.598147 10 N 2.293118 3.354024 4.055420 3.353922 2.293091 11 N 2.293132 1.009807 2.293135 3.353969 4.055483 12 N 4.055389 3.353957 2.293117 1.009812 2.293155 6 7 8 9 10 6 H 0.000000 7 B 2.108976 0.000000 8 B 2.108990 2.513319 0.000000 9 B 3.870297 2.513301 2.513337 0.000000 10 N 1.009804 1.430700 1.430702 2.860494 0.000000 11 N 3.353986 1.430732 2.860560 1.430704 2.441258 12 N 3.353921 2.860464 1.430688 1.430716 2.441177 11 12 11 N 0.000000 12 N 2.441233 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 0.611075 2.574446 0.000003 2 1 0 2.317907 0.692988 0.000004 3 1 0 1.923969 -1.816479 0.000020 4 1 0 -0.558736 -2.353820 0.000001 5 1 0 -2.535126 -0.757950 -0.000013 6 1 0 -1.759117 1.660785 -0.000004 7 5 0 0.335113 1.411823 0.000000 8 5 0 -1.390267 -0.415699 -0.000006 9 5 0 1.055128 -0.996135 0.000007 10 7 0 -1.024861 0.967553 0.000001 11 7 0 1.350405 0.403767 -0.000003 12 7 0 -0.325522 -1.371308 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683570 5.2680906 2.6341119 ********************************************************************** 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 -14.31546 -6.74681 -6.74681 Alpha occ. eigenvalues -- -6.74680 -0.88850 -0.83510 -0.83509 -0.55129 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43396 -0.43395 -0.43196 Alpha occ. eigenvalues -- -0.38650 -0.36129 -0.31997 -0.31996 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02421 0.02422 0.08951 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12492 0.16897 0.19641 0.19641 0.24250 Alpha virt. eigenvalues -- 0.27179 0.27180 0.28683 0.34566 0.34567 Alpha virt. eigenvalues -- 0.42099 0.45496 0.45497 0.47914 0.47915 Alpha virt. eigenvalues -- 0.50082 0.55299 0.55300 0.63667 0.67007 Alpha virt. eigenvalues -- 0.76393 0.76398 0.79019 0.79019 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88022 0.88487 0.88908 Alpha virt. eigenvalues -- 0.88909 1.02090 1.07223 1.07225 1.09347 Alpha virt. eigenvalues -- 1.11065 1.12910 1.20952 1.20953 1.24712 Alpha virt. eigenvalues -- 1.24713 1.30858 1.30860 1.31021 1.42168 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66267 1.74468 1.74470 Alpha virt. eigenvalues -- 1.80259 1.80261 1.84789 1.84791 1.91393 Alpha virt. eigenvalues -- 1.93271 1.93272 1.98886 2.14869 2.14871 Alpha virt. eigenvalues -- 2.29918 2.32516 2.33062 2.33063 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35643 2.37689 2.37691 2.44108 Alpha virt. eigenvalues -- 2.47237 2.49620 2.49622 2.59829 2.59830 Alpha virt. eigenvalues -- 2.71108 2.71111 2.73516 2.90050 2.90051 Alpha virt. eigenvalues -- 2.90123 3.11307 3.14817 3.14818 3.15231 Alpha virt. eigenvalues -- 3.44213 3.44216 3.56557 3.62908 3.62910 Alpha virt. eigenvalues -- 4.02009 4.16608 4.16611 4.31297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779555 -0.003443 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003443 0.455331 -0.003447 -0.000108 0.000008 -0.000107 3 H -0.000098 -0.003447 0.779537 -0.003447 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003447 0.455348 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779539 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000108 -0.003445 0.455317 7 B 0.383118 -0.030039 0.002906 0.000831 0.002906 -0.030035 8 B 0.002906 0.000831 0.002906 -0.030045 0.383119 -0.030036 9 B 0.002906 -0.030049 0.383128 -0.030046 0.002906 0.000831 10 N -0.037323 0.002243 -0.000062 0.002244 -0.037320 0.356160 11 N -0.037316 0.356163 -0.037316 0.002244 -0.000062 0.002243 12 N -0.000062 0.002244 -0.037314 0.356159 -0.037307 0.002243 7 8 9 10 11 12 1 H 0.383118 0.002906 0.002906 -0.037323 -0.037316 -0.000062 2 H -0.030039 0.000831 -0.030049 0.002243 0.356163 0.002244 3 H 0.002906 0.002906 0.383128 -0.000062 -0.037316 -0.037314 4 H 0.000831 -0.030045 -0.030046 0.002244 0.002244 0.356159 5 H 0.002906 0.383119 0.002906 -0.037320 -0.000062 -0.037307 6 H -0.030035 -0.030036 0.000831 0.356160 0.002243 0.002243 7 B 3.477569 -0.009030 -0.009002 0.460144 0.460144 -0.017025 8 B -0.009030 3.477624 -0.009001 0.460146 -0.017025 0.460177 9 B -0.009002 -0.009001 3.477705 -0.017023 0.460175 0.460164 10 N 0.460144 0.460146 -0.017023 6.335263 -0.026652 -0.026671 11 N 0.460144 -0.017025 0.460175 -0.026652 6.335142 -0.026660 12 N -0.017025 0.460177 0.460164 -0.026671 -0.026660 6.335075 Mulliken atomic charges: 1 1 H -0.086707 2 H 0.250373 3 H -0.086703 4 H 0.250365 5 H -0.086701 6 H 0.250375 7 B 0.307513 8 B 0.307428 9 B 0.307306 10 N -0.471148 11 N -0.471080 12 N -0.471021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220806 8 B 0.220727 9 B 0.220604 10 N -0.220774 11 N -0.220706 12 N -0.220657 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2759 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= -33.2421 YY= -33.2426 ZZ= -36.8224 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1936 YY= 1.1931 ZZ= -2.3867 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2609 YYY= -11.0122 ZZZ= 0.0000 XYY= -9.2602 XXY= 11.0121 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8843 YYYY= -303.8789 ZZZZ= -36.6073 XXXY= 0.0008 XXXZ= -0.0004 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0001 XXYY= -101.2942 XXZZ= -61.7594 YYZZ= -61.7572 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 0.0004 N-N= 1.977390132901D+02 E-N=-9.594799800400D+02 KE= 2.403788725890D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov- 2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Borazine optimisatio n\\0,1\H,-2.0117624586,-1.7187238078,-0.0000136888\H,0.4413173001,-2.3 786934163,-0.0000148564\H,2.4943664181,-0.8828320282,-0.0000310203\H,1 .8393430319,1.5714506919,-0.000011708\H,-0.4826582633,2.6016101752,0.0 000016753\H,-2.2805960674,0.8072042692,-0.0000072512\B,-1.1032481243,- 0.9425479048,-0.0000113316\B,-0.2646565428,1.4267419958,-0.0000053352\ B,1.3679014062,-0.4841781698,-0.0000181649\N,-1.3286566997,0.470283994 2,-0.0000116237\N,0.2570787063,-1.3858362555,-0.0000085078\N,1.0715752 933,0.9155144561,-0.0000101873\\Version=EM64L-G09RevC.01\State=1-A\HF= -242.6846036\RMSD=7.957e-09\RMSF=9.962e-05\Dipole=0.0000076,0.0000053, -0.0000017\Quadrupole=0.8870189,0.8874536,-1.7744725,-0.0000546,-0.000 0096,0.0000096\PG=C01 [X(B3H6N3)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 5 minutes 2.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 02:11:21 2012.