Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66437/Gau-10887.inp -scrdir=/home/scan-user-1/run/66437/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10888. 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 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967172.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; ------ N3B3H6 ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.60816 2.66216 -0.0012 H 1.19777 3.68429 -0.00181 B 0.60827 0.2459 0. H 1.19848 -0.77589 0. B -1.48427 1.45388 -0.00068 H -2.66427 1.45368 -0.00042 N -0.78667 2.66208 -0.00168 H -1.07538 3.16106 -0.81878 N 1.30581 1.45365 0. H 1.88246 1.45444 0.81699 N -0.78689 0.2459 0. H -1.07522 -0.25384 0.81678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,7) 1.3948 estimate D2E/DX2 ! ! R3 R(1,9) 1.3954 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,9) 1.3947 estimate D2E/DX2 ! ! R6 R(3,11) 1.3952 estimate D2E/DX2 ! ! R7 R(5,6) 1.18 estimate D2E/DX2 ! ! R8 R(5,7) 1.3951 estimate D2E/DX2 ! ! R9 R(5,11) 1.3948 estimate D2E/DX2 ! ! R10 R(7,8) 1.0 estimate D2E/DX2 ! ! R11 R(9,10) 1.0 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.9816 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0244 estimate D2E/DX2 ! ! A3 A(7,1,9) 119.994 estimate D2E/DX2 ! ! A4 A(4,3,9) 119.9797 estimate D2E/DX2 ! ! A5 A(4,3,11) 120.0116 estimate D2E/DX2 ! ! A6 A(9,3,11) 120.0086 estimate D2E/DX2 ! ! A7 A(6,5,7) 120.011 estimate D2E/DX2 ! ! A8 A(6,5,11) 119.989 estimate D2E/DX2 ! ! A9 A(7,5,11) 120.0 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0047 estimate D2E/DX2 ! ! A11 A(1,7,8) 106.7962 estimate D2E/DX2 ! ! A12 A(5,7,8) 106.7586 estimate D2E/DX2 ! ! A13 A(1,9,3) 119.9942 estimate D2E/DX2 ! ! A14 A(1,9,10) 106.7574 estimate D2E/DX2 ! ! A15 A(3,9,10) 106.803 estimate D2E/DX2 ! ! A16 A(3,11,5) 119.9985 estimate D2E/DX2 ! ! A17 A(3,11,12) 106.7581 estimate D2E/DX2 ! ! A18 A(5,11,12) 106.8 estimate D2E/DX2 ! ! D1 D(2,1,7,5) -179.9869 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 58.5396 estimate D2E/DX2 ! ! D3 D(9,1,7,5) 0.0131 estimate D2E/DX2 ! ! D4 D(9,1,7,8) -121.4604 estimate D2E/DX2 ! ! D5 D(2,1,9,3) -179.9659 estimate D2E/DX2 ! ! D6 D(2,1,9,10) 58.5414 estimate D2E/DX2 ! ! D7 D(7,1,9,3) 0.0341 estimate D2E/DX2 ! ! D8 D(7,1,9,10) -121.4586 estimate D2E/DX2 ! ! D9 D(4,3,9,1) 179.9432 estimate D2E/DX2 ! ! D10 D(4,3,9,10) -58.5867 estimate D2E/DX2 ! ! D11 D(11,3,9,1) -0.0568 estimate D2E/DX2 ! ! D12 D(11,3,9,10) 121.4133 estimate D2E/DX2 ! ! D13 D(4,3,11,5) -179.9677 estimate D2E/DX2 ! ! D14 D(4,3,11,12) 58.5401 estimate D2E/DX2 ! ! D15 D(9,3,11,5) 0.0323 estimate D2E/DX2 ! ! D16 D(9,3,11,12) -121.4599 estimate D2E/DX2 ! ! D17 D(6,5,7,1) 179.9624 estimate D2E/DX2 ! ! D18 D(6,5,7,8) -58.5456 estimate D2E/DX2 ! ! D19 D(11,5,7,1) -0.0376 estimate D2E/DX2 ! ! D20 D(11,5,7,8) 121.4544 estimate D2E/DX2 ! ! D21 D(6,5,11,3) -179.9851 estimate D2E/DX2 ! ! D22 D(6,5,11,12) -58.5135 estimate D2E/DX2 ! ! D23 D(7,5,11,3) 0.0149 estimate D2E/DX2 ! ! D24 D(7,5,11,12) 121.4865 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 5 0 0.608159 2.662162 -0.001199 2 1 0 1.197774 3.684294 -0.001808 3 5 0 0.608275 0.245902 0.000000 4 1 0 1.198482 -0.775889 0.000000 5 5 0 -1.484267 1.453878 -0.000682 6 1 0 -2.664267 1.453683 -0.000416 7 7 0 -0.786666 2.662084 -0.001678 8 1 0 -1.075382 3.161063 -0.818784 9 7 0 1.305813 1.453653 0.000000 10 1 0 1.882462 1.454441 0.816992 11 7 0 -0.786885 0.245902 0.000000 12 1 0 -1.075217 -0.253836 0.816779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416260 3.488560 0.000000 4 H 3.488362 4.460183 1.180000 0.000000 5 B 2.416236 3.488280 2.416183 3.488410 0.000000 6 H 3.488437 4.459931 3.488304 4.460025 1.180000 7 N 1.394825 2.232244 2.789946 3.969946 1.395138 8 H 1.936920 2.471530 3.464574 4.619573 1.936739 9 N 1.395427 2.233257 1.394712 2.232123 2.790080 10 H 1.936975 2.472140 1.936903 2.471775 3.464600 11 N 2.790065 3.970065 1.395160 2.232877 1.394829 12 H 3.464951 4.620112 1.936752 2.471715 1.936969 6 7 8 9 10 6 H 0.000000 7 N 2.232850 0.000000 8 H 2.471725 1.000000 0.000000 9 N 3.970080 2.416356 3.042326 0.000000 10 H 4.619621 3.041852 3.786445 1.000000 0.000000 11 N 2.232330 2.416183 3.041678 2.416205 3.041949 12 H 2.471540 3.042321 3.786370 3.041701 3.415563 11 12 11 N 0.000000 12 H 1.000000 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 5 0 -0.695480 1.209240 0.026279 2 1 0 -1.282952 2.231879 0.064838 3 5 0 1.390651 -0.002165 -0.111079 4 1 0 2.568066 -0.003830 -0.189134 5 5 0 -0.699180 -1.206993 0.026513 6 1 0 -1.289362 -2.228047 0.065680 7 7 0 -1.393291 0.002374 0.071794 8 1 0 -2.022565 0.002937 -0.705389 9 7 0 0.696967 1.206920 -0.064828 10 1 0 1.038833 1.706063 0.731403 11 7 0 0.692637 -1.209282 -0.065071 12 1 0 1.033840 -1.709497 0.730772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5656792 5.5580006 2.8399337 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 203.5518511872 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.580949007 A.U. after 12 cycles Convg = 0.6706D-08 -V/T = 2.0055 ********************************************************************** 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 -- -14.30531 -14.30511 -14.30511 -6.74980 -6.74512 Alpha occ. eigenvalues -- -6.74507 -0.91954 -0.85860 -0.85859 -0.53812 Alpha occ. eigenvalues -- -0.53390 -0.53185 -0.46811 -0.44805 -0.44215 Alpha occ. eigenvalues -- -0.40000 -0.35012 -0.33400 -0.31209 -0.28263 Alpha occ. eigenvalues -- -0.26005 Alpha virt. eigenvalues -- -0.00291 0.00061 0.07229 0.08732 0.10834 Alpha virt. eigenvalues -- 0.11716 0.18936 0.20978 0.21430 0.24987 Alpha virt. eigenvalues -- 0.25404 0.25818 0.30294 0.36578 0.36628 Alpha virt. eigenvalues -- 0.42868 0.44527 0.45744 0.48023 0.48310 Alpha virt. eigenvalues -- 0.54236 0.58886 0.60767 0.70005 0.71907 Alpha virt. eigenvalues -- 0.72733 0.72739 0.80971 0.82896 0.83253 Alpha virt. eigenvalues -- 0.83973 0.86198 0.86212 0.89120 0.89641 Alpha virt. eigenvalues -- 0.90517 0.93874 0.95906 0.97567 1.02761 Alpha virt. eigenvalues -- 1.04488 1.09691 1.11284 1.21186 1.21349 Alpha virt. eigenvalues -- 1.24543 1.29692 1.33001 1.39743 1.62269 Alpha virt. eigenvalues -- 1.63961 1.65092 1.65366 1.67216 1.69706 Alpha virt. eigenvalues -- 1.70811 1.79819 1.80279 1.84819 1.84893 Alpha virt. eigenvalues -- 1.98544 1.98835 2.08229 2.08603 2.10841 Alpha virt. eigenvalues -- 2.16663 2.20690 2.23937 2.27135 2.37834 Alpha virt. eigenvalues -- 2.38879 2.43107 2.44485 2.51726 2.55342 Alpha virt. eigenvalues -- 2.64922 2.66858 2.67966 2.68461 2.71292 Alpha virt. eigenvalues -- 2.74320 2.79019 2.81167 2.83694 2.90321 Alpha virt. eigenvalues -- 2.93401 3.03865 3.24029 3.24305 3.37717 Alpha virt. eigenvalues -- 3.39313 3.40802 3.49486 3.58738 3.59363 Alpha virt. eigenvalues -- 3.81281 4.21263 4.22737 4.24116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.567889 0.391872 -0.016919 0.003657 -0.018948 0.003294 2 H 0.391872 0.795655 0.003237 -0.000125 0.003300 -0.000125 3 B -0.016919 0.003237 3.562359 0.393510 -0.016919 0.003245 4 H 0.003657 -0.000125 0.393510 0.786217 0.003648 -0.000125 5 B -0.018948 0.003300 -0.016919 0.003648 3.567874 0.391873 6 H 0.003294 -0.000125 0.003245 -0.000125 0.391873 0.795715 7 N 0.460873 -0.049048 -0.033537 -0.000299 0.460680 -0.049013 8 H -0.030301 -0.003301 0.002244 0.000054 -0.030332 -0.003295 9 N 0.462533 -0.049157 0.459667 -0.046772 -0.034686 -0.000430 10 H -0.029566 -0.002391 -0.028706 -0.004885 0.001480 0.000041 11 N -0.034695 -0.000430 0.459383 -0.046733 0.462827 -0.049220 12 H 0.001478 0.000040 -0.028735 -0.004882 -0.029541 -0.002402 7 8 9 10 11 12 1 B 0.460873 -0.030301 0.462533 -0.029566 -0.034695 0.001478 2 H -0.049048 -0.003301 -0.049157 -0.002391 -0.000430 0.000040 3 B -0.033537 0.002244 0.459667 -0.028706 0.459383 -0.028735 4 H -0.000299 0.000054 -0.046772 -0.004885 -0.046733 -0.004882 5 B 0.460680 -0.030332 -0.034686 0.001480 0.462827 -0.029541 6 H -0.049013 -0.003295 -0.000430 0.000041 -0.049220 -0.002402 7 N 6.335466 0.346242 -0.039952 0.003893 -0.039943 0.003897 8 H 0.346242 0.466643 0.003463 -0.000177 0.003459 -0.000177 9 N -0.039952 0.003463 6.337679 0.350055 -0.046318 0.002243 10 H 0.003893 -0.000177 0.350055 0.461390 0.002246 -0.000338 11 N -0.039943 0.003459 -0.046318 0.002246 6.337564 0.350061 12 H 0.003897 -0.000177 0.002243 -0.000338 0.350061 0.461402 Mulliken atomic charges: 1 1 B 0.238835 2 H -0.089527 3 B 0.241171 4 H -0.083264 5 B 0.238743 6 H -0.089558 7 N -0.399259 8 H 0.245477 9 N -0.398326 10 H 0.246958 11 N -0.398201 12 H 0.246953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.149309 3 B 0.157907 5 B 0.149184 7 N -0.153783 9 N -0.151368 11 N -0.151249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 451.3070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1765 Y= -0.0004 Z= 0.9375 Tot= 0.9539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8718 YY= -38.8367 ZZ= -32.6854 XY= -0.0035 XZ= 5.2780 YZ= -0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4072 YY= -2.3721 ZZ= 3.7792 XY= -0.0035 XZ= 5.2780 YZ= -0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7003 YYY= -0.0297 ZZZ= 1.2820 XYY= 6.2717 XXY= 0.0224 XXZ= -2.8837 XZZ= 0.4102 YZZ= 0.0020 YYZ= 8.2865 XYZ= 0.0150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.0703 YYYY= -323.4025 ZZZZ= -38.1146 XXXY= -0.0048 XXXZ= 18.3130 YYYX= -0.0182 YYYZ= -0.0372 ZZZX= 6.8366 ZZZY= -0.0045 XXYY= -106.6570 XXZZ= -52.6499 YYZZ= -53.0381 XXYZ= 0.0077 YYXZ= 10.3674 ZZXY= 0.0012 N-N= 2.035518511872D+02 E-N=-9.714671955824D+02 KE= 2.412583048222D+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 5 0.015493825 0.024873365 -0.000541170 2 1 0.005249740 0.009052759 0.001144633 3 5 0.014308063 -0.025169773 -0.006168286 4 1 0.005019860 -0.008784403 0.008213717 5 5 -0.029409999 -0.000591919 -0.000492744 6 1 -0.010471719 0.000065668 0.001161650 7 7 -0.008385868 0.014080907 -0.035795295 8 1 -0.020459882 0.035494689 0.004032319 9 7 0.018794816 0.003814658 0.018856607 10 1 0.039949354 -0.002314565 -0.004621421 11 7 -0.012065974 -0.014798627 0.018846937 12 1 -0.018022214 -0.035722759 -0.004636946 ------------------------------------------------------------------- Cartesian Forces: Max 0.039949354 RMS 0.017420779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049628818 RMS 0.019163293 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 --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04187 0.04508 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22683 0.22686 0.26185 0.26185 Eigenvalues --- 0.26185 0.42687 0.42710 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-6.55111115D-02 EMin= 2.28466715D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.09277350 RMS(Int)= 0.00471691 Iteration 2 RMS(Cart)= 0.00397814 RMS(Int)= 0.00125432 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00125428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01046 0.00000 0.03007 0.03007 2.25994 R2 2.63584 0.04963 0.00000 0.08797 0.08801 2.72384 R3 2.63697 0.04773 0.00000 0.08480 0.08480 2.72177 R4 2.22988 0.01012 0.00000 0.02907 0.02907 2.25895 R5 2.63562 0.04951 0.00000 0.08779 0.08776 2.72338 R6 2.63647 0.04919 0.00000 0.08737 0.08733 2.72380 R7 2.22988 0.01047 0.00000 0.03009 0.03009 2.25997 R8 2.63643 0.04944 0.00000 0.08773 0.08776 2.72419 R9 2.63584 0.04814 0.00000 0.08538 0.08538 2.72123 R10 1.88973 0.02032 0.00000 0.03525 0.03525 1.92497 R11 1.88973 0.01926 0.00000 0.03340 0.03340 1.92313 R12 1.88973 0.01926 0.00000 0.03340 0.03340 1.92313 A1 2.09407 -0.00304 0.00000 -0.00636 -0.00689 2.08719 A2 2.09482 -0.00310 0.00000 -0.00659 -0.00712 2.08770 A3 2.09429 0.00614 0.00000 0.01295 0.01401 2.10830 A4 2.09404 -0.00397 0.00000 -0.00952 -0.01016 2.08389 A5 2.09460 -0.00408 0.00000 -0.00996 -0.01059 2.08400 A6 2.09455 0.00805 0.00000 0.01948 0.02026 2.11480 A7 2.09459 -0.00312 0.00000 -0.00674 -0.00727 2.08731 A8 2.09420 -0.00297 0.00000 -0.00612 -0.00665 2.08755 A9 2.09440 0.00609 0.00000 0.01287 0.01393 2.10832 A10 2.09448 -0.00555 0.00000 -0.01085 -0.01211 2.08237 A11 1.86395 0.01002 0.00000 0.07601 0.07218 1.93613 A12 1.86329 0.01007 0.00000 0.07623 0.07240 1.93569 A13 2.09429 -0.00735 0.00000 -0.01721 -0.01808 2.07621 A14 1.86327 0.01319 0.00000 0.08677 0.08416 1.94743 A15 1.86406 0.00727 0.00000 0.06163 0.05811 1.92217 A16 2.09437 -0.00738 0.00000 -0.01725 -0.01811 2.07626 A17 1.86328 0.00732 0.00000 0.06183 0.05831 1.92160 A18 1.86401 0.01315 0.00000 0.08658 0.08397 1.94799 D1 -3.14136 0.00254 0.00000 0.01400 0.01417 -3.12719 D2 1.02171 -0.01580 0.00000 -0.14707 -0.14792 0.87379 D3 0.00023 0.00285 0.00000 0.01466 0.01506 0.01529 D4 -2.11988 -0.01549 0.00000 -0.14641 -0.14703 -2.26692 D5 -3.14100 0.00026 0.00000 -0.00537 -0.00507 3.13712 D6 1.02174 -0.01574 0.00000 -0.15138 -0.15237 0.86937 D7 0.00060 -0.00005 0.00000 -0.00604 -0.00596 -0.00536 D8 -2.11985 -0.01605 0.00000 -0.15204 -0.15326 -2.27311 D9 3.14060 -0.00549 0.00000 -0.03695 -0.03728 3.10332 D10 -1.02253 0.01343 0.00000 0.12146 0.12178 -0.90075 D11 -0.00099 -0.00276 0.00000 -0.00262 -0.00340 -0.00439 D12 2.11906 0.01616 0.00000 0.15579 0.15566 2.27472 D13 -3.14103 0.00549 0.00000 0.03698 0.03730 -3.10373 D14 1.02172 -0.01341 0.00000 -0.12131 -0.12164 0.90007 D15 0.00056 0.00277 0.00000 0.00264 0.00342 0.00398 D16 -2.11988 -0.01613 0.00000 -0.15566 -0.15552 -2.27540 D17 3.14094 -0.00254 0.00000 -0.01397 -0.01414 3.12679 D18 -1.02181 0.01578 0.00000 0.14697 0.14783 -0.87399 D19 -0.00066 -0.00285 0.00000 -0.01466 -0.01506 -0.01571 D20 2.11978 0.01546 0.00000 0.14628 0.14691 2.26669 D21 -3.14133 -0.00027 0.00000 0.00532 0.00501 -3.13632 D22 -1.02125 0.01576 0.00000 0.15145 0.15244 -0.86881 D23 0.00026 0.00005 0.00000 0.00601 0.00593 0.00619 D24 2.12034 0.01608 0.00000 0.15214 0.15336 2.27370 Item Value Threshold Converged? Maximum Force 0.049629 0.000015 NO RMS Force 0.019163 0.000010 NO Maximum Displacement 0.334577 0.000060 NO RMS Displacement 0.091082 0.000040 NO Predicted change in Energy=-4.417612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.629645 2.696634 -0.012065 2 1 0 1.226281 3.733008 -0.024560 3 5 0 0.625969 0.215323 0.054678 4 1 0 1.223741 -0.819862 0.053466 5 5 0 -1.524935 1.452445 -0.011537 6 1 0 -2.720800 1.453677 -0.023179 7 7 0 -0.811355 2.704581 -0.044910 8 1 0 -1.154946 3.298834 -0.797544 9 7 0 1.359363 1.455746 0.034506 10 1 0 2.059512 1.460751 0.773036 11 7 0 -0.815187 0.200339 0.034509 12 1 0 -1.169010 -0.404141 0.772803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195911 0.000000 3 B 2.482211 3.569420 0.000000 4 H 3.566930 4.553539 1.195383 0.000000 5 B 2.488015 3.573559 2.482185 3.566907 0.000000 6 H 3.573590 4.557938 3.569376 4.553489 1.195922 7 N 1.441396 2.282550 2.876147 4.070994 1.441581 8 H 2.040683 2.540916 3.661417 4.831772 2.040552 9 N 1.440299 2.281913 1.441153 2.279724 2.884667 10 H 2.046536 2.548251 2.030314 2.533276 3.669317 11 N 2.884649 4.080543 1.441374 2.279999 1.440011 12 H 3.669603 4.846567 2.030120 2.532889 2.046652 6 7 8 9 10 6 H 0.000000 7 N 2.282808 0.000000 8 H 2.540894 1.018651 0.000000 9 N 4.080571 2.505576 3.226613 0.000000 10 H 4.846173 3.233887 4.022190 1.017674 0.000000 11 N 2.281567 2.505504 3.226209 2.510919 3.224586 12 H 2.548162 3.234305 4.022215 3.224427 3.728428 11 12 11 N 0.000000 12 H 1.017676 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 5 0 -0.734028 1.234051 0.027583 2 1 0 -1.345972 2.260676 0.069624 3 5 0 1.426992 0.019617 -0.100921 4 1 0 2.617220 0.035975 -0.210610 5 5 0 -0.699802 -1.253729 0.027836 6 1 0 -1.283199 -2.296829 0.070497 7 7 0 -1.444337 -0.019736 0.060758 8 1 0 -2.196165 -0.030364 -0.626477 9 7 0 0.703467 1.265199 -0.056672 10 1 0 1.106452 1.879537 0.647496 11 7 0 0.737690 -1.245486 -0.056919 12 1 0 1.158117 -1.848533 0.646813 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2155294 5.1995604 2.6447850 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 197.0365082304 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.623676750 A.U. after 11 cycles Convg = 0.4353D-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 5 0.003463093 0.005025178 -0.000003147 2 1 0.000581309 0.001161625 0.000700649 3 5 0.002837848 -0.005034050 -0.003029191 4 1 0.000725483 -0.001286414 0.007962823 5 5 -0.006129708 -0.000359254 0.000014057 6 1 -0.001292608 0.000105037 0.000700120 7 7 0.008975428 -0.015746096 -0.037830523 8 1 -0.008942184 0.015535900 0.017791378 9 7 -0.016465359 0.002490533 0.025198480 10 1 0.018056324 -0.001091100 -0.018355855 11 7 0.006314995 0.015344156 0.025211052 12 1 -0.008124622 -0.016145514 -0.018359842 ------------------------------------------------------------------- Cartesian Forces: Max 0.037830523 RMS 0.012622826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012158911 RMS 0.005906807 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= -4.27D-02 DEPred=-4.42D-02 R= 9.67D-01 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 5.0454D-01 1.7672D+00 Trust test= 9.67D-01 RLast= 5.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02192 0.02285 0.02286 0.02287 0.02288 Eigenvalues --- 0.02297 0.03607 0.03737 0.03969 0.12072 Eigenvalues --- 0.12821 0.12865 0.15993 0.16000 0.16000 Eigenvalues --- 0.22467 0.22471 0.22809 0.26184 0.26185 Eigenvalues --- 0.26305 0.42723 0.42746 0.46419 0.46457 Eigenvalues --- 0.46467 0.47100 0.47688 0.47688 0.52912 RFO step: Lambda=-3.29564763D-02 EMin= 2.19232477D-02 Quartic linear search produced a step of 0.79793. Iteration 1 RMS(Cart)= 0.08391690 RMS(Int)= 0.03863829 Iteration 2 RMS(Cart)= 0.02957855 RMS(Int)= 0.00655591 Iteration 3 RMS(Cart)= 0.00121816 RMS(Int)= 0.00643191 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00643191 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00643191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25994 0.00129 0.02399 -0.01590 0.00809 2.26803 R2 2.72384 0.00438 0.07022 -0.05275 0.01763 2.74148 R3 2.72177 0.00353 0.06766 -0.05279 0.01487 2.73664 R4 2.25895 0.00147 0.02320 -0.01420 0.00900 2.26795 R5 2.72338 0.00516 0.07003 -0.04980 0.02005 2.74344 R6 2.72380 0.00506 0.06969 -0.04977 0.01975 2.74355 R7 2.25997 0.00129 0.02401 -0.01594 0.00807 2.26804 R8 2.72419 0.00430 0.07003 -0.05279 0.01741 2.74160 R9 2.72123 0.00366 0.06813 -0.05285 0.01528 2.73650 R10 1.92497 -0.00107 0.02812 -0.02981 -0.00169 1.92328 R11 1.92313 -0.00090 0.02665 -0.02793 -0.00128 1.92185 R12 1.92313 -0.00090 0.02665 -0.02793 -0.00128 1.92185 A1 2.08719 0.00028 -0.00550 0.01335 0.00466 2.09184 A2 2.08770 0.00042 -0.00568 0.01460 0.00572 2.09342 A3 2.10830 -0.00070 0.01118 -0.02795 -0.01037 2.09793 A4 2.08389 -0.00001 -0.00810 0.01314 0.00127 2.08516 A5 2.08400 -0.00004 -0.00845 0.01320 0.00099 2.08500 A6 2.11480 0.00000 0.01616 -0.02754 -0.00612 2.10869 A7 2.08731 0.00026 -0.00580 0.01344 0.00444 2.09175 A8 2.08755 0.00046 -0.00531 0.01453 0.00602 2.09357 A9 2.10832 -0.00072 0.01111 -0.02797 -0.01046 2.09786 A10 2.08237 0.00126 -0.00966 0.02952 0.01285 2.09521 A11 1.93613 0.00435 0.05760 0.04550 0.08433 2.02046 A12 1.93569 0.00438 0.05777 0.04560 0.08462 2.02031 A13 2.07621 0.00007 -0.01443 0.02711 0.00673 2.08294 A14 1.94743 0.00590 0.06716 0.04297 0.09461 2.04204 A15 1.92217 0.00370 0.04637 0.04903 0.07758 1.99975 A16 2.07626 0.00007 -0.01445 0.02716 0.00675 2.08300 A17 1.92160 0.00374 0.04653 0.04916 0.07788 1.99947 A18 1.94799 0.00586 0.06701 0.04285 0.09431 2.04230 D1 -3.12719 0.00099 0.01131 -0.00874 0.00307 -3.12412 D2 0.87379 -0.01156 -0.11803 -0.15570 -0.27652 0.59726 D3 0.01529 0.00123 0.01202 -0.01166 0.00166 0.01695 D4 -2.26692 -0.01132 -0.11732 -0.15862 -0.27794 -2.54485 D5 3.13712 -0.00006 -0.00404 -0.02004 -0.02283 3.11429 D6 0.86937 -0.01191 -0.12158 -0.16561 -0.29072 0.57865 D7 -0.00536 -0.00030 -0.00475 -0.01712 -0.02142 -0.02678 D8 -2.27311 -0.01214 -0.12229 -0.16269 -0.28931 -2.56242 D9 3.10332 -0.00243 -0.02974 0.00605 -0.02485 3.07848 D10 -0.90075 0.01028 0.09718 0.14716 0.24563 -0.65512 D11 -0.00439 -0.00064 -0.00271 0.04727 0.04181 0.03741 D12 2.27472 0.01208 0.12421 0.18838 0.31228 2.58700 D13 -3.10373 0.00243 0.02976 -0.00597 0.02492 -3.07881 D14 0.90007 -0.01026 -0.09706 -0.14704 -0.24543 0.65465 D15 0.00398 0.00064 0.00273 -0.04719 -0.04172 -0.03773 D16 -2.27540 -0.01206 -0.12410 -0.18826 -0.31207 -2.58746 D17 3.12679 -0.00098 -0.01128 0.00895 -0.00285 3.12395 D18 -0.87399 0.01155 0.11795 0.15584 0.27660 -0.59739 D19 -0.01571 -0.00122 -0.01201 0.01176 -0.00156 -0.01727 D20 2.26669 0.01131 0.11722 0.15864 0.27789 2.54458 D21 -3.13632 0.00005 0.00400 0.01975 0.02252 -3.11380 D22 -0.86881 0.01192 0.12164 0.16547 0.29062 -0.57819 D23 0.00619 0.00029 0.00473 0.01694 0.02123 0.02742 D24 2.27370 0.01216 0.12237 0.16266 0.28933 2.56302 Item Value Threshold Converged? Maximum Force 0.012159 0.000015 NO RMS Force 0.005907 0.000010 NO Maximum Displacement 0.321190 0.000060 NO RMS Displacement 0.110324 0.000040 NO Predicted change in Energy=-2.809109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.638886 2.705888 -0.028745 2 1 0 1.236285 3.746128 -0.067179 3 5 0 0.628875 0.210364 0.165208 4 1 0 1.228779 -0.828691 0.194030 5 5 0 -1.537661 1.449007 -0.028220 6 1 0 -2.737256 1.451701 -0.066051 7 7 0 -0.810269 2.702435 -0.096187 8 1 0 -1.227735 3.424988 -0.678827 9 7 0 1.365843 1.458614 0.085379 10 1 0 2.229478 1.475010 0.622177 11 7 0 -0.820688 0.196011 0.085499 12 1 0 -1.266260 -0.544119 0.622117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.200192 0.000000 3 B 2.503070 3.595077 0.000000 4 H 3.590383 4.582275 1.200145 0.000000 5 B 2.513385 3.601813 2.503104 3.590333 0.000000 6 H 3.601765 4.588401 3.595169 4.582277 1.200195 7 N 1.450727 2.297503 2.889617 4.087884 1.450793 8 H 2.103327 2.559031 3.806994 4.989000 2.103293 9 N 1.448165 2.296253 1.451765 2.293982 2.905740 10 H 2.113940 2.572862 2.090474 2.547891 3.822961 11 N 2.905665 4.105822 1.451824 2.293928 1.448096 12 H 3.823055 5.014387 2.090346 2.547442 2.114036 6 7 8 9 10 6 H 0.000000 7 N 2.297504 0.000000 8 H 2.558907 1.017757 0.000000 9 N 4.105898 2.513070 3.343244 0.000000 10 H 5.014245 3.355992 4.177002 1.016999 0.000000 11 N 2.296292 2.513023 3.343078 2.524892 3.350728 12 H 2.573073 3.356189 4.177050 3.350670 4.036963 11 12 11 N 0.000000 12 H 1.016998 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 5 0 -1.256054 -0.724464 0.021204 2 1 0 -2.293081 -1.327526 0.057999 3 5 0 -0.001255 1.440051 -0.054384 4 1 0 -0.002169 2.634134 -0.174860 5 5 0 1.257330 -0.722296 0.021428 6 1 0 2.295318 -1.323683 0.058593 7 7 0 0.001223 -1.447896 0.043807 8 1 0 0.002108 -2.348303 -0.430635 9 7 0 -1.263073 0.722174 -0.044927 10 1 0 -2.019511 1.202685 0.435903 11 7 0 1.261819 0.724263 -0.045102 12 1 0 2.017450 1.206450 0.435318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1513783 5.1080959 2.5833522 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 195.4215034243 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.656485349 A.U. after 13 cycles Convg = 0.4062D-08 -V/T = 2.0103 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 5 0.001039861 0.001964405 0.000203750 2 1 -0.000757508 -0.001183150 0.000126302 3 5 0.000894729 -0.001581665 -0.007387871 4 1 -0.000713975 0.001245775 0.008150479 5 5 -0.002216621 0.000116488 0.000187480 6 1 0.001405913 0.000056474 0.000125963 7 7 0.012426625 -0.021576412 -0.024058017 8 1 -0.002379944 0.004140249 0.015333852 9 7 -0.024515138 -0.000107186 0.019865722 10 1 0.004773527 -0.000065503 -0.016213272 11 7 0.012392163 0.021137767 0.019871762 12 1 -0.002349632 -0.004147242 -0.016206149 ------------------------------------------------------------------- Cartesian Forces: Max 0.024515138 RMS 0.010748277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009732281 RMS 0.005104169 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 2 3 DE= -3.28D-02 DEPred=-2.81D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0193D+00 Trust test= 1.17D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01416 0.02286 0.02287 0.02288 0.02288 Eigenvalues --- 0.02361 0.02685 0.02975 0.03065 0.13587 Eigenvalues --- 0.14148 0.14173 0.15939 0.16000 0.16000 Eigenvalues --- 0.22198 0.22206 0.23163 0.26184 0.26185 Eigenvalues --- 0.26342 0.42530 0.42579 0.46443 0.46462 Eigenvalues --- 0.46467 0.47440 0.47688 0.47688 0.57831 RFO step: Lambda=-1.47813228D-02 EMin= 1.41575127D-02 Quartic linear search produced a step of 1.32298. Iteration 1 RMS(Cart)= 0.07870820 RMS(Int)= 0.11528658 Iteration 2 RMS(Cart)= 0.06996230 RMS(Int)= 0.02633008 Iteration 3 RMS(Cart)= 0.01434205 RMS(Int)= 0.01928433 Iteration 4 RMS(Cart)= 0.00033389 RMS(Int)= 0.01927922 Iteration 5 RMS(Cart)= 0.00000384 RMS(Int)= 0.01927922 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01927922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26803 -0.00141 0.01070 -0.01267 -0.00196 2.26607 R2 2.74148 -0.00972 0.02333 -0.04566 -0.02214 2.71934 R3 2.73664 -0.00920 0.01967 -0.04148 -0.02182 2.71482 R4 2.26795 -0.00124 0.01191 -0.01247 -0.00057 2.26738 R5 2.74344 -0.00934 0.02653 -0.04669 -0.02035 2.72309 R6 2.74355 -0.00936 0.02612 -0.04660 -0.02067 2.72288 R7 2.26804 -0.00141 0.01068 -0.01266 -0.00198 2.26606 R8 2.74160 -0.00973 0.02303 -0.04560 -0.02238 2.71923 R9 2.73650 -0.00919 0.02021 -0.04163 -0.02142 2.71509 R10 1.92328 -0.00486 -0.00224 -0.01382 -0.01606 1.90722 R11 1.92185 -0.00450 -0.00169 -0.01296 -0.01465 1.90720 R12 1.92185 -0.00450 -0.00169 -0.01295 -0.01464 1.90721 A1 2.09184 0.00222 0.00616 0.01929 0.01507 2.10691 A2 2.09342 0.00235 0.00756 0.01982 0.01698 2.11040 A3 2.09793 -0.00457 -0.01372 -0.03911 -0.03207 2.06586 A4 2.08516 0.00264 0.00168 0.02723 0.01783 2.10299 A5 2.08500 0.00265 0.00132 0.02750 0.01775 2.10275 A6 2.10869 -0.00525 -0.00809 -0.04877 -0.03724 2.07145 A7 2.09175 0.00222 0.00587 0.01950 0.01499 2.10674 A8 2.09357 0.00234 0.00796 0.01950 0.01707 2.11064 A9 2.09786 -0.00456 -0.01383 -0.03901 -0.03206 2.06580 A10 2.09521 0.00452 0.01700 0.03581 0.03121 2.12643 A11 2.02046 -0.00028 0.11157 -0.00639 0.05174 2.07220 A12 2.02031 -0.00027 0.11195 -0.00650 0.05203 2.07234 A13 2.08294 0.00494 0.00890 0.04551 0.03302 2.11597 A14 2.04204 -0.00111 0.12517 -0.02647 0.04650 2.08854 A15 1.99975 0.00058 0.10264 0.01394 0.06402 2.06377 A16 2.08300 0.00494 0.00892 0.04545 0.03297 2.11598 A17 1.99947 0.00060 0.10303 0.01390 0.06438 2.06386 A18 2.04230 -0.00113 0.12477 -0.02639 0.04616 2.08846 D1 -3.12412 -0.00015 0.00406 -0.02342 -0.01931 3.13976 D2 0.59726 -0.00703 -0.36583 -0.06144 -0.42956 0.16771 D3 0.01695 0.00005 0.00219 -0.02702 -0.02401 -0.00706 D4 -2.54485 -0.00683 -0.36770 -0.06504 -0.43426 -2.97911 D5 3.11429 0.00018 -0.03021 0.00148 -0.02834 3.08594 D6 0.57865 -0.00752 -0.38462 -0.05922 -0.44639 0.13226 D7 -0.02678 -0.00002 -0.02834 0.00509 -0.02363 -0.05041 D8 -2.56242 -0.00772 -0.38275 -0.05561 -0.44168 -3.00410 D9 3.07848 0.00054 -0.03287 0.08622 0.05196 3.13044 D10 -0.65512 0.00745 0.32496 0.13177 0.45864 -0.19647 D11 0.03741 -0.00012 0.05531 0.01581 0.06837 0.10579 D12 2.58700 0.00679 0.41314 0.06136 0.47506 3.06206 D13 -3.07881 -0.00053 0.03297 -0.08605 -0.05169 -3.13050 D14 0.65465 -0.00744 -0.32469 -0.13160 -0.45830 0.19634 D15 -0.03773 0.00013 -0.05519 -0.01566 -0.06811 -0.10584 D16 -2.58746 -0.00678 -0.41286 -0.06121 -0.47471 -3.06218 D17 3.12395 0.00015 -0.00377 0.02335 0.01948 -3.13976 D18 -0.59739 0.00702 0.36593 0.06140 0.42966 -0.16772 D19 -0.01727 -0.00004 -0.00206 0.02720 0.02428 0.00701 D20 2.54458 0.00683 0.36764 0.06524 0.43447 2.97905 D21 -3.11380 -0.00019 0.02979 -0.00156 0.02792 -3.08588 D22 -0.57819 0.00752 0.38448 0.05912 0.44608 -0.13211 D23 0.02742 0.00001 0.02808 -0.00541 0.02310 0.05052 D24 2.56302 0.00771 0.38277 0.05527 0.44126 3.00429 Item Value Threshold Converged? Maximum Force 0.009732 0.000015 NO RMS Force 0.005104 0.000010 NO Maximum Displacement 0.540011 0.000060 NO RMS Displacement 0.158992 0.000040 NO Predicted change in Energy=-2.322967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.642068 2.702064 -0.053066 2 1 0 1.240752 3.737751 -0.136141 3 5 0 0.622044 0.222207 0.317448 4 1 0 1.216877 -0.808016 0.473800 5 5 0 -1.535970 1.444300 -0.052697 6 1 0 -2.732254 1.443613 -0.135483 7 7 0 -0.793599 2.673366 -0.146858 8 1 0 -1.278180 3.512538 -0.428947 9 7 0 1.337787 1.461457 0.148784 10 1 0 2.329407 1.469657 0.336416 11 7 0 -0.808973 0.221583 0.149108 12 1 0 -1.311681 -0.633185 0.336839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199154 0.000000 3 B 2.507464 3.598276 0.000000 4 H 3.595644 4.586566 1.199846 0.000000 5 B 2.515118 3.602368 2.507497 3.595593 0.000000 6 H 3.602296 4.587792 3.598374 4.586577 1.199145 7 N 1.439014 2.295999 2.868416 4.067831 1.438952 8 H 2.117902 2.545874 3.872240 5.070252 2.117930 9 N 1.436619 2.296107 1.440999 2.295814 2.880862 10 H 2.125473 2.559830 2.114610 2.538580 3.884995 11 N 2.880830 4.079973 1.440885 2.295554 1.436763 12 H 3.884977 5.083670 2.114560 2.538292 2.125556 6 7 8 9 10 6 H 0.000000 7 N 2.295823 0.000000 8 H 2.545761 1.009258 0.000000 9 N 4.079995 2.469603 3.374017 0.000000 10 H 5.083677 3.381662 4.215902 1.009248 0.000000 11 N 2.296379 2.469631 3.374121 2.479087 3.382633 12 H 2.560119 3.381665 4.215991 3.382688 4.204695 11 12 11 N 0.000000 12 H 1.009250 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 5 0 -1.258079 -0.723311 0.003103 2 1 0 -2.294917 -1.325575 0.017747 3 5 0 0.001069 1.444985 0.023384 4 1 0 0.002073 2.644234 -0.014441 5 5 0 1.257038 -0.725193 0.003146 6 1 0 2.292873 -1.329162 0.017834 7 7 0 -0.001009 -1.423430 0.022318 8 1 0 -0.001816 -2.425301 -0.099567 9 7 0 -1.239048 0.712858 -0.027396 10 1 0 -2.101459 1.226200 0.078942 11 7 0 1.240039 0.711144 -0.027417 12 1 0 2.103235 1.223195 0.078795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2255042 5.1874343 2.6047173 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 196.6590702396 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.681955999 A.U. after 12 cycles Convg = 0.4287D-08 -V/T = 2.0101 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 5 0.000793225 0.002748130 -0.000461167 2 1 -0.000704191 -0.001409451 -0.000453603 3 5 0.001806716 -0.003075535 -0.011410838 4 1 -0.001143777 0.002011173 0.004130194 5 5 -0.002741270 0.000635615 -0.000457727 6 1 0.001570893 -0.000120342 -0.000451215 7 7 0.006965776 -0.011995008 -0.004732473 8 1 -0.000601178 0.001028426 0.004186370 9 7 -0.014731579 -0.002040284 0.008224100 10 1 0.000531274 0.000573844 -0.003388526 11 7 0.009010803 0.011817552 0.008198401 12 1 -0.000756692 -0.000174119 -0.003383515 ------------------------------------------------------------------- Cartesian Forces: Max 0.014731579 RMS 0.005328141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007405485 RMS 0.002828055 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.55D-02 DEPred=-2.32D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 1.57D+00 DXNew= 1.4270D+00 4.7004D+00 Trust test= 1.10D+00 RLast= 1.57D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.02286 0.02288 0.02288 0.02290 Eigenvalues --- 0.02347 0.02350 0.02365 0.02465 0.15697 Eigenvalues --- 0.15808 0.15828 0.15918 0.16000 0.16000 Eigenvalues --- 0.21978 0.22003 0.22929 0.26185 0.26185 Eigenvalues --- 0.26340 0.42318 0.42349 0.46444 0.46453 Eigenvalues --- 0.46468 0.47491 0.47688 0.47688 0.57561 RFO step: Lambda=-2.17909651D-03 EMin= 1.26600030D-02 Quartic linear search produced a step of 0.29699. Iteration 1 RMS(Cart)= 0.04258946 RMS(Int)= 0.00628317 Iteration 2 RMS(Cart)= 0.00297892 RMS(Int)= 0.00529778 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00529777 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00529777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26607 -0.00154 -0.00058 -0.00514 -0.00573 2.26035 R2 2.71934 -0.00638 -0.00657 -0.00956 -0.01628 2.70306 R3 2.71482 -0.00495 -0.00648 -0.00608 -0.01256 2.70226 R4 2.26738 -0.00176 -0.00017 -0.00646 -0.00663 2.26075 R5 2.72309 -0.00741 -0.00604 -0.01286 -0.01877 2.70432 R6 2.72288 -0.00735 -0.00614 -0.01271 -0.01872 2.70416 R7 2.26606 -0.00154 -0.00059 -0.00513 -0.00572 2.26034 R8 2.71923 -0.00635 -0.00665 -0.00950 -0.01628 2.70294 R9 2.71509 -0.00503 -0.00636 -0.00630 -0.01265 2.70243 R10 1.90722 -0.00003 -0.00477 0.00382 -0.00095 1.90627 R11 1.90720 -0.00010 -0.00435 0.00333 -0.00102 1.90619 R12 1.90721 -0.00010 -0.00435 0.00333 -0.00102 1.90619 A1 2.10691 0.00180 0.00448 0.00712 0.00883 2.11575 A2 2.11040 0.00173 0.00504 0.00627 0.00856 2.11896 A3 2.06586 -0.00352 -0.00952 -0.01341 -0.01742 2.04843 A4 2.10299 0.00223 0.00530 0.01388 0.01364 2.11663 A5 2.10275 0.00226 0.00527 0.01411 0.01384 2.11658 A6 2.07145 -0.00419 -0.01106 -0.01383 -0.02158 2.04987 A7 2.10674 0.00182 0.00445 0.00731 0.00899 2.11573 A8 2.11064 0.00169 0.00507 0.00605 0.00836 2.11900 A9 2.06580 -0.00351 -0.00952 -0.01337 -0.01739 2.04841 A10 2.12643 0.00287 0.00927 0.01194 0.01497 2.14140 A11 2.07220 -0.00128 0.01537 -0.00241 -0.00135 2.07084 A12 2.07234 -0.00129 0.01545 -0.00254 -0.00139 2.07095 A13 2.11597 0.00426 0.00981 0.01880 0.02297 2.13893 A14 2.08854 -0.00298 0.01381 -0.01250 -0.01307 2.07547 A15 2.06377 -0.00092 0.01901 0.00003 0.00474 2.06851 A16 2.11598 0.00426 0.00979 0.01881 0.02297 2.13894 A17 2.06386 -0.00093 0.01912 -0.00006 0.00475 2.06861 A18 2.08846 -0.00298 0.01371 -0.01243 -0.01309 2.07536 D1 3.13976 0.00009 -0.00573 0.01579 0.01091 -3.13252 D2 0.16771 -0.00188 -0.12757 -0.03196 -0.15935 0.00836 D3 -0.00706 0.00011 -0.00713 0.01260 0.00596 -0.00109 D4 -2.97911 -0.00186 -0.12897 -0.03516 -0.16430 3.13978 D5 3.08594 0.00072 -0.00842 0.03889 0.03055 3.11649 D6 0.13226 -0.00141 -0.13257 -0.00055 -0.13213 0.00012 D7 -0.05041 0.00071 -0.00702 0.04210 0.03551 -0.01491 D8 -3.00410 -0.00143 -0.13117 0.00266 -0.12718 -3.13128 D9 3.13044 0.00116 0.01543 0.04197 0.05644 -3.09631 D10 -0.19647 0.00303 0.13621 0.07952 0.21663 0.02015 D11 0.10579 -0.00189 0.02031 -0.09626 -0.07607 0.02971 D12 3.06206 -0.00002 0.14109 -0.05871 0.08412 -3.13701 D13 -3.13050 -0.00115 -0.01535 -0.04196 -0.05636 3.09632 D14 0.19634 -0.00303 -0.13611 -0.07947 -0.21652 -0.02017 D15 -0.10584 0.00189 -0.02023 0.09624 0.07614 -0.02970 D16 -3.06218 0.00002 -0.14098 0.05872 -0.08402 3.13699 D17 -3.13976 -0.00009 0.00578 -0.01583 -0.01091 3.13251 D18 -0.16772 0.00188 0.12761 0.03194 0.15936 -0.00836 D19 0.00701 -0.00010 0.00721 -0.01261 -0.00590 0.00111 D20 2.97905 0.00187 0.12903 0.03515 0.16437 -3.13977 D21 -3.08588 -0.00072 0.00829 -0.03884 -0.03061 -3.11650 D22 -0.13211 0.00141 0.13248 0.00055 0.13202 -0.00009 D23 0.05052 -0.00071 0.00686 -0.04206 -0.03563 0.01489 D24 3.00429 0.00142 0.13105 -0.00268 0.12700 3.13129 Item Value Threshold Converged? Maximum Force 0.007405 0.000015 NO RMS Force 0.002828 0.000010 NO Maximum Displacement 0.163574 0.000060 NO RMS Displacement 0.043919 0.000040 NO Predicted change in Energy=-2.633155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641285 2.698735 -0.063207 2 1 0 1.240361 3.730091 -0.153345 3 5 0 0.624057 0.218686 0.316278 4 1 0 1.209782 -0.795551 0.560162 5 5 0 -1.532668 1.443339 -0.062895 6 1 0 -2.725400 1.439967 -0.152770 7 7 0 -0.784015 2.656807 -0.176363 8 1 0 -1.281577 3.518465 -0.342388 9 7 0 1.318496 1.461892 0.174351 10 1 0 2.322926 1.465765 0.267084 11 7 0 -0.799763 0.238558 0.174683 12 1 0 -1.305207 -0.629420 0.267614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.196124 0.000000 3 B 2.508974 3.595879 0.000000 4 H 3.594692 4.581644 1.196340 0.000000 5 B 2.510396 3.595428 2.508986 3.594699 0.000000 6 H 3.595425 4.579511 3.595886 4.581645 1.196118 7 N 1.430399 2.291412 2.858286 4.054191 1.430336 8 H 2.108862 2.537852 3.867018 5.062825 2.108865 9 N 1.429975 2.293080 1.431066 2.292753 2.861077 10 H 2.111214 2.544775 2.108028 2.537427 3.869754 11 N 2.861063 4.057156 1.430981 2.292650 1.430067 12 H 3.869740 5.065813 2.108012 2.537391 2.111232 6 7 8 9 10 6 H 0.000000 7 N 2.291338 0.000000 8 H 2.537859 1.008755 0.000000 9 N 4.057164 2.443639 3.355128 0.000000 10 H 5.065820 3.356830 4.192550 1.008710 0.000000 11 N 2.293183 2.443647 3.355190 2.446133 3.356451 12 H 2.544805 3.356790 4.192566 3.356501 4.189648 11 12 11 N 0.000000 12 H 1.008710 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 5 0 -1.255552 -0.723737 -0.001066 2 1 0 -2.290410 -1.323415 0.011898 3 5 0 0.000719 1.448054 0.006354 4 1 0 0.001319 2.643734 0.046070 5 5 0 1.254844 -0.724991 -0.001072 6 1 0 2.289101 -1.325693 0.011892 7 7 0 -0.000660 -1.410229 0.003132 8 1 0 -0.001203 -2.418961 0.009948 9 7 0 -1.222740 0.705842 -0.008432 10 1 0 -2.094228 1.213747 -0.002401 11 7 0 1.223392 0.704711 -0.008425 12 1 0 2.095419 1.211690 -0.002408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718074 5.2641842 2.6341351 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 197.7423277804 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684524500 A.U. after 10 cycles Convg = 0.9185D-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 5 0.000783022 0.001827430 0.000090756 2 1 -0.000033224 -0.000422853 -0.000347024 3 5 0.000697856 -0.001152478 0.000740330 4 1 -0.000122714 0.000221190 -0.001000818 5 5 -0.001959369 0.000186298 0.000101044 6 1 0.000380899 -0.000190262 -0.000346604 7 7 0.001010622 -0.001688609 -0.000044856 8 1 -0.000360785 0.000616336 -0.000027569 9 7 -0.002288029 -0.000871457 0.000253647 10 1 0.000720847 0.000340243 0.000170951 11 7 0.001818719 0.001592622 0.000237132 12 1 -0.000647843 -0.000458460 0.000173011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288029 RMS 0.000905919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000854573 RMS 0.000415503 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 Update second derivatives using D2CorX and points 4 5 DE= -2.57D-03 DEPred=-2.63D-03 R= 9.75D-01 SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.4000D+00 1.6640D+00 Trust test= 9.75D-01 RLast= 5.55D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.02265 0.02286 0.02287 0.02288 Eigenvalues --- 0.02288 0.02292 0.02339 0.02543 0.15995 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16013 Eigenvalues --- 0.21990 0.21997 0.22614 0.26183 0.26185 Eigenvalues --- 0.26293 0.42282 0.42289 0.46422 0.46459 Eigenvalues --- 0.46466 0.47317 0.47688 0.47689 0.58950 RFO step: Lambda=-9.55373941D-05 EMin= 1.32500288D-02 Quartic linear search produced a step of 0.00589. Iteration 1 RMS(Cart)= 0.00687153 RMS(Int)= 0.00006278 Iteration 2 RMS(Cart)= 0.00006179 RMS(Int)= 0.00002346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26035 -0.00036 -0.00003 -0.00150 -0.00154 2.25881 R2 2.70306 0.00007 -0.00010 -0.00018 -0.00028 2.70279 R3 2.70226 0.00028 -0.00007 0.00026 0.00018 2.70245 R4 2.26075 -0.00045 -0.00004 -0.00188 -0.00192 2.25883 R5 2.70432 -0.00033 -0.00011 -0.00115 -0.00126 2.70306 R6 2.70416 -0.00029 -0.00011 -0.00106 -0.00117 2.70299 R7 2.26034 -0.00035 -0.00003 -0.00150 -0.00153 2.25881 R8 2.70294 0.00010 -0.00010 -0.00012 -0.00021 2.70273 R9 2.70243 0.00023 -0.00007 0.00015 0.00008 2.70251 R10 1.90627 0.00071 -0.00001 0.00141 0.00140 1.90767 R11 1.90619 0.00073 -0.00001 0.00146 0.00146 1.90764 R12 1.90619 0.00074 -0.00001 0.00146 0.00146 1.90764 A1 2.11575 0.00051 0.00005 0.00264 0.00266 2.11841 A2 2.11896 0.00022 0.00005 0.00082 0.00084 2.11980 A3 2.04843 -0.00072 -0.00010 -0.00335 -0.00345 2.04498 A4 2.11663 0.00039 0.00008 0.00204 0.00207 2.11870 A5 2.11658 0.00040 0.00008 0.00211 0.00214 2.11872 A6 2.04987 -0.00079 -0.00013 -0.00395 -0.00410 2.04577 A7 2.11573 0.00051 0.00005 0.00269 0.00271 2.11844 A8 2.11900 0.00021 0.00005 0.00075 0.00077 2.11977 A9 2.04841 -0.00072 -0.00010 -0.00333 -0.00344 2.04497 A10 2.14140 0.00053 0.00009 0.00272 0.00280 2.14420 A11 2.07084 -0.00026 -0.00001 -0.00133 -0.00138 2.06947 A12 2.07095 -0.00027 -0.00001 -0.00139 -0.00143 2.06952 A13 2.13893 0.00085 0.00014 0.00409 0.00421 2.14314 A14 2.07547 -0.00072 -0.00008 -0.00390 -0.00403 2.07144 A15 2.06851 -0.00012 0.00003 0.00004 0.00001 2.06853 A16 2.13894 0.00085 0.00014 0.00409 0.00421 2.14315 A17 2.06861 -0.00013 0.00003 -0.00001 -0.00004 2.06857 A18 2.07536 -0.00072 -0.00008 -0.00385 -0.00398 2.07139 D1 -3.13252 -0.00017 0.00006 -0.00686 -0.00677 -3.13929 D2 0.00836 -0.00017 -0.00094 -0.00786 -0.00880 -0.00044 D3 -0.00109 0.00010 0.00004 0.00498 0.00503 0.00394 D4 3.13978 0.00010 -0.00097 0.00397 0.00300 -3.14040 D5 3.11649 0.00033 0.00018 0.01489 0.01507 3.13156 D6 0.00012 0.00009 -0.00078 0.00420 0.00343 0.00356 D7 -0.01491 0.00006 0.00021 0.00302 0.00325 -0.01166 D8 -3.13128 -0.00018 -0.00075 -0.00767 -0.00839 -3.13967 D9 -3.09631 -0.00056 0.00033 -0.02471 -0.02439 -3.12070 D10 0.02015 -0.00033 0.00128 -0.01412 -0.01283 0.00733 D11 0.02971 -0.00023 -0.00045 -0.01051 -0.01095 0.01876 D12 -3.13701 0.00000 0.00050 0.00009 0.00061 -3.13639 D13 3.09632 0.00056 -0.00033 0.02471 0.02439 3.12071 D14 -0.02017 0.00033 -0.00128 0.01414 0.01285 -0.00732 D15 -0.02970 0.00023 0.00045 0.01050 0.01095 -0.01876 D16 3.13699 0.00000 -0.00049 -0.00006 -0.00059 3.13640 D17 3.13251 0.00017 -0.00006 0.00685 0.00677 3.13928 D18 -0.00836 0.00017 0.00094 0.00786 0.00880 0.00043 D19 0.00111 -0.00010 -0.00003 -0.00499 -0.00504 -0.00393 D20 -3.13977 -0.00010 0.00097 -0.00398 -0.00301 3.14041 D21 -3.11650 -0.00033 -0.00018 -0.01488 -0.01506 -3.13156 D22 -0.00009 -0.00009 0.00078 -0.00422 -0.00346 -0.00355 D23 0.01489 -0.00006 -0.00021 -0.00301 -0.00324 0.01165 D24 3.13129 0.00018 0.00075 0.00765 0.00837 3.13966 Item Value Threshold Converged? Maximum Force 0.000855 0.000015 NO RMS Force 0.000416 0.000010 NO Maximum Displacement 0.034521 0.000060 NO RMS Displacement 0.006869 0.000040 NO Predicted change in Energy=-4.802875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641315 2.700384 -0.058739 2 1 0 1.242198 3.728755 -0.159540 3 5 0 0.624596 0.217752 0.319663 4 1 0 1.211975 -0.799302 0.541894 5 5 0 -1.534100 1.444139 -0.058430 6 1 0 -2.725155 1.437661 -0.158960 7 7 0 -0.783402 2.655791 -0.176281 8 1 0 -1.280914 3.517316 -0.347572 9 7 0 1.315700 1.462560 0.182308 10 1 0 2.321276 1.467859 0.270852 11 7 0 -0.798991 0.241344 0.182623 12 1 0 -1.306221 -0.626925 0.271385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195310 0.000000 3 B 2.511361 3.596973 0.000000 4 H 3.596417 4.582163 1.195324 0.000000 5 B 2.512088 3.596877 2.511364 3.596435 0.000000 6 H 3.596893 4.581376 3.596956 4.582161 1.195308 7 N 1.430253 2.292289 2.858751 4.054007 1.430223 8 H 2.108498 2.538928 3.868242 5.063480 2.108499 9 N 1.430072 2.293012 1.430398 2.292614 2.860009 10 H 2.109507 2.541908 2.108050 2.538510 3.869485 11 N 2.860003 4.055312 1.430362 2.292598 1.430107 12 H 3.869479 5.064788 2.108047 2.538543 2.109505 6 7 8 9 10 6 H 0.000000 7 N 2.292280 0.000000 8 H 2.538971 1.009497 0.000000 9 N 4.055317 2.441027 3.353386 0.000000 10 H 5.064793 3.354122 4.190286 1.009481 0.000000 11 N 2.293025 2.441026 3.353408 2.441984 3.353832 12 H 2.541867 3.354097 4.190284 3.353856 4.188897 11 12 11 N 0.000000 12 H 1.009481 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 5 0 -1.254864 -0.727058 0.000875 2 1 0 -2.288523 -1.327315 0.003397 3 5 0 -0.002353 1.449669 0.004399 4 1 0 -0.004314 2.644877 0.020902 5 5 0 1.257221 -0.722982 0.000869 6 1 0 2.292847 -1.319835 0.003395 7 7 0 0.002306 -1.409076 0.001066 8 1 0 0.003925 -2.418568 0.003785 9 7 0 -1.222145 0.702630 -0.004537 10 1 0 -2.096412 1.207315 -0.003081 11 7 0 1.219836 0.706626 -0.004535 12 1 0 2.092479 1.214114 -0.003073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2725252 5.2693193 2.6354968 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 197.7879600265 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 13977193 trying DSYEV. SCF Done: E(RB3LYP) = -242.684584889 A.U. after 9 cycles Convg = 0.3928D-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 5 0.000281238 0.000512768 -0.000547717 2 1 0.000018863 -0.000076632 0.000004635 3 5 0.000290387 -0.000476164 -0.000197940 4 1 0.000002036 -0.000003830 -0.000320156 5 5 -0.000582094 -0.000010806 -0.000542340 6 1 0.000056242 -0.000054127 0.000004021 7 7 0.000054084 -0.000066238 0.000266075 8 1 -0.000087180 0.000147376 0.000035567 9 7 -0.000274040 -0.000209999 0.000532710 10 1 0.000157578 0.000152164 0.000118679 11 7 0.000289726 0.000147881 0.000527282 12 1 -0.000206841 -0.000062392 0.000119182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582094 RMS 0.000276821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000335083 RMS 0.000143669 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 4 5 6 DE= -6.04D-05 DEPred=-4.80D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.7986D+00 1.6091D-01 Trust test= 1.26D+00 RLast= 5.36D-02 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01320 0.01478 0.02286 0.02287 0.02287 Eigenvalues --- 0.02290 0.02325 0.02386 0.02954 0.15700 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21565 0.21998 0.22171 0.26185 0.26187 Eigenvalues --- 0.26239 0.42276 0.42284 0.46365 0.46459 Eigenvalues --- 0.46467 0.47688 0.47688 0.47759 0.59554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.31873352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35324 -0.35324 Iteration 1 RMS(Cart)= 0.00492202 RMS(Int)= 0.00002214 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25881 -0.00006 -0.00054 -0.00017 -0.00071 2.25810 R2 2.70279 0.00025 -0.00010 0.00046 0.00037 2.70316 R3 2.70245 0.00034 0.00007 0.00064 0.00070 2.70315 R4 2.25883 -0.00006 -0.00068 -0.00009 -0.00077 2.25806 R5 2.70306 0.00017 -0.00045 0.00039 -0.00006 2.70300 R6 2.70299 0.00019 -0.00041 0.00043 0.00001 2.70300 R7 2.25881 -0.00006 -0.00054 -0.00016 -0.00071 2.25810 R8 2.70273 0.00027 -0.00008 0.00049 0.00042 2.70315 R9 2.70251 0.00032 0.00003 0.00060 0.00063 2.70314 R10 1.90767 0.00016 0.00050 0.00010 0.00060 1.90827 R11 1.90764 0.00017 0.00052 0.00012 0.00063 1.90827 R12 1.90764 0.00017 0.00052 0.00012 0.00063 1.90828 A1 2.11841 0.00012 0.00094 0.00050 0.00144 2.11984 A2 2.11980 0.00000 0.00030 -0.00023 0.00006 2.11986 A3 2.04498 -0.00012 -0.00122 -0.00026 -0.00150 2.04348 A4 2.11870 0.00009 0.00073 0.00032 0.00106 2.11975 A5 2.11872 0.00009 0.00075 0.00031 0.00107 2.11979 A6 2.04577 -0.00019 -0.00145 -0.00064 -0.00213 2.04364 A7 2.11844 0.00012 0.00096 0.00049 0.00144 2.11988 A8 2.11977 0.00000 0.00027 -0.00022 0.00005 2.11982 A9 2.04497 -0.00012 -0.00121 -0.00026 -0.00149 2.04348 A10 2.14420 0.00006 0.00099 0.00011 0.00110 2.14530 A11 2.06947 -0.00003 -0.00049 -0.00004 -0.00053 2.06894 A12 2.06952 -0.00003 -0.00050 -0.00007 -0.00057 2.06895 A13 2.14314 0.00018 0.00149 0.00064 0.00209 2.14523 A14 2.07144 -0.00022 -0.00142 -0.00106 -0.00249 2.06895 A15 2.06853 0.00004 0.00001 0.00047 0.00047 2.06900 A16 2.14315 0.00018 0.00149 0.00063 0.00208 2.14523 A17 2.06857 0.00003 -0.00001 0.00045 0.00043 2.06900 A18 2.07139 -0.00021 -0.00141 -0.00104 -0.00245 2.06894 D1 -3.13929 0.00000 -0.00239 0.00118 -0.00120 -3.14049 D2 -0.00044 0.00001 -0.00311 0.00311 0.00000 -0.00044 D3 0.00394 -0.00008 0.00178 -0.00565 -0.00387 0.00007 D4 -3.14040 -0.00007 0.00106 -0.00372 -0.00266 3.14012 D5 3.13156 0.00007 0.00532 0.00197 0.00730 3.13887 D6 0.00356 -0.00004 0.00121 -0.00217 -0.00095 0.00261 D7 -0.01166 0.00016 0.00115 0.00881 0.00997 -0.00169 D8 -3.13967 0.00004 -0.00296 0.00466 0.00172 -3.13795 D9 -3.12070 -0.00021 -0.00862 -0.00796 -0.01658 -3.13729 D10 0.00733 -0.00010 -0.00453 -0.00383 -0.00836 -0.00103 D11 0.01876 -0.00023 -0.00387 -0.01171 -0.01558 0.00319 D12 -3.13639 -0.00012 0.00022 -0.00759 -0.00735 3.13944 D13 3.12071 0.00021 0.00861 0.00795 0.01657 3.13728 D14 -0.00732 0.00009 0.00454 0.00383 0.00836 0.00104 D15 -0.01876 0.00023 0.00387 0.01170 0.01556 -0.00319 D16 3.13640 0.00012 -0.00021 0.00759 0.00736 -3.13943 D17 3.13928 0.00000 0.00239 -0.00116 0.00121 3.14050 D18 0.00043 -0.00001 0.00311 -0.00309 0.00001 0.00045 D19 -0.00393 0.00008 -0.00178 0.00564 0.00386 -0.00007 D20 3.14041 0.00007 -0.00106 0.00371 0.00265 -3.14012 D21 -3.13156 -0.00007 -0.00532 -0.00198 -0.00730 -3.13887 D22 -0.00355 0.00004 -0.00122 0.00216 0.00093 -0.00262 D23 0.01165 -0.00016 -0.00114 -0.00879 -0.00995 0.00170 D24 3.13966 -0.00004 0.00296 -0.00465 -0.00172 3.13794 Item Value Threshold Converged? Maximum Force 0.000335 0.000015 NO RMS Force 0.000144 0.000010 NO Maximum Displacement 0.024976 0.000060 NO RMS Displacement 0.004920 0.000040 NO Predicted change in Energy=-1.356110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641642 2.700942 -0.059395 2 1 0 1.243383 3.728239 -0.161543 3 5 0 0.625357 0.216441 0.318236 4 1 0 1.213615 -0.802132 0.528677 5 5 0 -1.534743 1.444129 -0.059077 6 1 0 -2.725301 1.436370 -0.160960 7 7 0 -0.783225 2.655510 -0.177202 8 1 0 -1.280770 3.517057 -0.350147 9 7 0 1.314517 1.462987 0.187336 10 1 0 2.320269 1.470119 0.277553 11 7 0 -0.798796 0.242598 0.187640 12 1 0 -1.307671 -0.624924 0.278084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194934 0.000000 3 B 2.513089 3.597899 0.000000 4 H 3.597848 4.582746 1.194916 0.000000 5 B 2.513211 3.598006 2.513088 3.597862 0.000000 6 H 3.598022 4.582916 3.597883 4.582745 1.194935 7 N 1.430450 2.293062 2.859829 4.054741 1.430447 8 H 2.108613 2.539984 3.869642 5.064552 2.108615 9 N 1.430444 2.293065 1.430368 2.292915 2.859957 10 H 2.108613 2.539999 2.108576 2.539857 3.869769 11 N 2.859955 4.054889 1.430368 2.292938 1.430441 12 H 3.869767 5.064700 2.108579 2.539899 2.108605 6 7 8 9 10 6 H 0.000000 7 N 2.293082 0.000000 8 H 2.540024 1.009814 0.000000 9 N 4.054892 2.440393 3.353149 0.000000 10 H 5.064702 3.353152 4.189445 1.009816 0.000000 11 N 2.293040 2.440389 3.353147 2.440377 3.353127 12 H 2.539954 3.353144 4.189440 3.353129 4.189410 11 12 11 N 0.000000 12 H 1.009816 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 5 0 -1.242122 -0.750007 -0.000183 2 1 0 -2.265036 -1.367675 0.001262 3 5 0 -0.028481 1.450604 0.000506 4 1 0 -0.051959 2.645284 0.004127 5 5 0 1.270604 -0.700672 -0.000180 6 1 0 2.316997 -1.277674 0.001261 7 7 0 0.027660 -1.408674 0.000187 8 1 0 0.047479 -2.418292 0.002099 9 7 0 -1.233784 0.680412 -0.001042 10 1 0 -2.118041 1.168067 0.001913 11 7 0 1.206123 0.728315 -0.001045 12 1 0 2.070562 1.250297 0.001919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2704498 5.2701868 2.6351609 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 197.7753280902 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684598252 A.U. after 8 cycles Convg = 0.8252D-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 5 -0.000118029 -0.000177908 0.000056982 2 1 0.000039570 0.000061855 -0.000027244 3 5 -0.000066416 0.000116760 -0.000002521 4 1 0.000046868 -0.000084609 -0.000033885 5 5 0.000206104 0.000007900 0.000056216 6 1 -0.000073114 -0.000000043 -0.000027365 7 7 -0.000220714 0.000384487 -0.000104558 8 1 0.000036966 -0.000063760 -0.000029637 9 7 0.000464564 0.000082737 0.000136347 10 1 -0.000063914 -0.000014625 -0.000080967 11 7 -0.000297375 -0.000360539 0.000137815 12 1 0.000045490 0.000047745 -0.000081183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464564 RMS 0.000153620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180824 RMS 0.000080260 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 4 5 6 7 DE= -1.34D-05 DEPred=-1.36D-05 R= 9.85D-01 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.7986D+00 1.2312D-01 Trust test= 9.85D-01 RLast= 4.10D-02 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01232 0.01340 0.02286 0.02287 0.02287 Eigenvalues --- 0.02323 0.02332 0.02392 0.03102 0.15753 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21891 0.22000 0.23776 0.26185 0.26188 Eigenvalues --- 0.26625 0.42282 0.42344 0.46385 0.46460 Eigenvalues --- 0.46467 0.47688 0.47688 0.48373 0.58766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.56509955D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93590 0.11321 -0.04910 Iteration 1 RMS(Cart)= 0.00081012 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25810 0.00008 -0.00003 0.00021 0.00018 2.25828 R2 2.70316 0.00012 -0.00004 0.00014 0.00011 2.70327 R3 2.70315 0.00012 -0.00004 0.00018 0.00015 2.70330 R4 2.25806 0.00009 -0.00004 0.00027 0.00023 2.25829 R5 2.70300 0.00018 -0.00006 0.00028 0.00022 2.70322 R6 2.70300 0.00018 -0.00006 0.00028 0.00022 2.70322 R7 2.25810 0.00008 -0.00003 0.00021 0.00018 2.25828 R8 2.70315 0.00012 -0.00004 0.00015 0.00011 2.70327 R9 2.70314 0.00013 -0.00004 0.00019 0.00015 2.70329 R10 1.90827 -0.00007 0.00003 -0.00019 -0.00016 1.90811 R11 1.90827 -0.00007 0.00003 -0.00019 -0.00016 1.90812 R12 1.90828 -0.00007 0.00003 -0.00019 -0.00016 1.90812 A1 2.11984 -0.00007 0.00004 -0.00022 -0.00018 2.11966 A2 2.11986 -0.00007 0.00004 -0.00029 -0.00025 2.11961 A3 2.04348 0.00015 -0.00007 0.00051 0.00043 2.04392 A4 2.11975 -0.00005 0.00003 -0.00015 -0.00012 2.11963 A5 2.11979 -0.00006 0.00004 -0.00018 -0.00015 2.11964 A6 2.04364 0.00011 -0.00007 0.00034 0.00027 2.04391 A7 2.11988 -0.00008 0.00004 -0.00024 -0.00020 2.11968 A8 2.11982 -0.00007 0.00003 -0.00025 -0.00022 2.11960 A9 2.04348 0.00014 -0.00007 0.00049 0.00042 2.04390 A10 2.14530 -0.00013 0.00007 -0.00050 -0.00044 2.14486 A11 2.06894 0.00007 -0.00003 0.00025 0.00022 2.06916 A12 2.06895 0.00007 -0.00003 0.00025 0.00022 2.06917 A13 2.14523 -0.00014 0.00007 -0.00042 -0.00035 2.14488 A14 2.06895 0.00007 -0.00004 0.00012 0.00008 2.06903 A15 2.06900 0.00007 -0.00003 0.00031 0.00028 2.06927 A16 2.14523 -0.00013 0.00007 -0.00041 -0.00034 2.14490 A17 2.06900 0.00006 -0.00003 0.00030 0.00027 2.06927 A18 2.06894 0.00007 -0.00004 0.00012 0.00008 2.06902 D1 -3.14049 -0.00002 -0.00026 -0.00076 -0.00102 -3.14151 D2 -0.00044 0.00000 -0.00043 0.00055 0.00012 -0.00032 D3 0.00007 0.00002 0.00049 -0.00008 0.00042 0.00049 D4 3.14012 0.00004 0.00032 0.00124 0.00156 -3.14151 D5 3.13887 0.00004 0.00027 0.00163 0.00190 3.14077 D6 0.00261 -0.00002 0.00023 -0.00076 -0.00053 0.00207 D7 -0.00169 0.00000 -0.00048 0.00095 0.00047 -0.00123 D8 -3.13795 -0.00006 -0.00052 -0.00145 -0.00197 -3.13992 D9 -3.13729 -0.00005 -0.00013 -0.00232 -0.00246 -3.13975 D10 -0.00103 0.00000 -0.00009 0.00007 -0.00002 -0.00105 D11 0.00319 -0.00002 0.00046 -0.00174 -0.00128 0.00191 D12 3.13944 0.00004 0.00050 0.00065 0.00115 3.14060 D13 3.13728 0.00005 0.00014 0.00233 0.00246 3.13975 D14 0.00104 0.00000 0.00010 -0.00007 0.00002 0.00106 D15 -0.00319 0.00002 -0.00046 0.00175 0.00129 -0.00191 D16 -3.13943 -0.00004 -0.00050 -0.00066 -0.00116 -3.14059 D17 3.14050 0.00002 0.00025 0.00076 0.00101 3.14151 D18 0.00045 0.00000 0.00043 -0.00056 -0.00013 0.00032 D19 -0.00007 -0.00002 -0.00049 0.00008 -0.00041 -0.00049 D20 -3.14012 -0.00004 -0.00032 -0.00123 -0.00155 3.14151 D21 -3.13887 -0.00004 -0.00027 -0.00163 -0.00190 -3.14076 D22 -0.00262 0.00002 -0.00023 0.00077 0.00054 -0.00208 D23 0.00170 0.00000 0.00048 -0.00095 -0.00048 0.00123 D24 3.13794 0.00006 0.00052 0.00145 0.00197 3.13991 Item Value Threshold Converged? Maximum Force 0.000181 0.000015 NO RMS Force 0.000080 0.000010 NO Maximum Displacement 0.003105 0.000060 NO RMS Displacement 0.000810 0.000040 NO Predicted change in Energy=-8.761496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641502 2.700979 -0.058603 2 1 0 1.243447 3.728130 -0.162130 3 5 0 0.625327 0.216502 0.318742 4 1 0 1.213825 -0.802515 0.527034 5 5 0 -1.534714 1.444263 -0.058287 6 1 0 -2.725247 1.436276 -0.161550 7 7 0 -0.783391 2.655792 -0.176871 8 1 0 -1.280754 3.517026 -0.351401 9 7 0 1.314656 1.463154 0.188477 10 1 0 2.320454 1.470206 0.277239 11 7 0 -0.799004 0.242565 0.188782 12 1 0 -1.307822 -0.625042 0.277772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195030 0.000000 3 B 2.513021 3.597894 0.000000 4 H 3.597915 4.582856 1.195036 0.000000 5 B 2.513016 3.597917 2.513030 3.597927 0.000000 6 H 3.597926 4.582917 3.597898 4.582861 1.195030 7 N 1.430507 2.293076 2.860114 4.055150 1.430507 8 H 2.108728 2.540075 3.869845 5.064880 2.108734 9 N 1.430522 2.293057 1.430484 2.293042 2.860097 10 H 2.108665 2.539923 2.108780 2.540135 3.869828 11 N 2.860079 4.055109 1.430485 2.293052 1.430521 12 H 3.869810 5.064839 2.108777 2.540144 2.108658 6 7 8 9 10 6 H 0.000000 7 N 2.293089 0.000000 8 H 2.540103 1.009731 0.000000 9 N 4.055127 2.440833 3.353508 0.000000 10 H 5.064858 3.353458 4.189673 1.009731 0.000000 11 N 2.293052 2.440821 3.353502 2.440778 3.353497 12 H 2.539907 3.353446 4.189668 3.353495 4.189803 11 12 11 N 0.000000 12 H 1.009731 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 5 0 -0.072353 -1.449083 0.000097 2 1 0 -0.131988 -2.642623 0.000193 3 5 0 -1.218773 0.787207 0.000314 4 1 0 -2.222621 1.435590 0.001630 5 5 0 1.291130 0.661880 0.000096 6 1 0 2.354540 1.207091 0.000194 7 7 0 1.183761 -0.764592 0.000108 8 1 0 2.031944 -1.312444 0.000483 9 7 0 -1.254033 -0.642842 -0.000545 10 1 0 -2.152520 -1.103578 0.000918 11 7 0 0.070257 1.407439 -0.000546 12 1 0 0.120734 2.415907 0.000924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696487 5.2695547 2.6348013 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 197.7633258101 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. SCF Done: E(RB3LYP) = -242.684599648 A.U. after 11 cycles Convg = 0.1432D-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 5 -0.000046172 -0.000106194 -0.000050242 2 1 0.000016606 0.000036588 0.000012552 3 5 -0.000042057 0.000066892 -0.000055208 4 1 0.000017988 -0.000032452 0.000000053 5 5 0.000119044 -0.000013214 -0.000049723 6 1 -0.000039489 0.000004931 0.000012410 7 7 -0.000107217 0.000178602 -0.000018888 8 1 0.000003823 -0.000006570 -0.000002448 9 7 0.000207594 0.000046839 0.000114531 10 1 -0.000004618 -0.000018238 -0.000038558 11 7 -0.000144496 -0.000151316 0.000114158 12 1 0.000018995 -0.000005868 -0.000038636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207594 RMS 0.000076319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078202 RMS 0.000039462 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 4 5 6 7 8 DE= -1.40D-06 DEPred=-8.76D-07 R= 1.59D+00 SS= 1.41D+00 RLast= 6.56D-03 DXNew= 2.7986D+00 1.9682D-02 Trust test= 1.59D+00 RLast= 6.56D-03 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01046 0.01365 0.02150 0.02286 0.02287 Eigenvalues --- 0.02287 0.02325 0.02431 0.03681 0.15777 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.19195 0.21971 0.22001 0.26098 0.26185 Eigenvalues --- 0.26197 0.42279 0.42370 0.46374 0.46459 Eigenvalues --- 0.46467 0.47372 0.47688 0.47691 0.55038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.95385377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72284 -0.64494 -0.14572 0.06782 Iteration 1 RMS(Cart)= 0.00048731 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25828 0.00004 0.00018 0.00001 0.00019 2.25847 R2 2.70327 0.00007 0.00013 -0.00001 0.00012 2.70339 R3 2.70330 0.00006 0.00015 -0.00003 0.00012 2.70342 R4 2.25829 0.00004 0.00023 -0.00006 0.00017 2.25846 R5 2.70322 0.00008 0.00024 -0.00009 0.00015 2.70337 R6 2.70322 0.00008 0.00024 -0.00010 0.00014 2.70336 R7 2.25828 0.00004 0.00018 0.00000 0.00018 2.25846 R8 2.70327 0.00006 0.00013 -0.00002 0.00011 2.70337 R9 2.70329 0.00006 0.00015 -0.00005 0.00010 2.70340 R10 1.90811 -0.00001 -0.00016 0.00009 -0.00007 1.90805 R11 1.90812 -0.00001 -0.00016 0.00010 -0.00007 1.90805 R12 1.90812 -0.00001 -0.00016 0.00010 -0.00007 1.90805 A1 2.11966 -0.00004 -0.00020 -0.00001 -0.00021 2.11945 A2 2.11961 -0.00003 -0.00023 0.00001 -0.00022 2.11939 A3 2.04392 0.00007 0.00043 -0.00001 0.00042 2.04434 A4 2.11963 -0.00004 -0.00015 -0.00004 -0.00019 2.11944 A5 2.11964 -0.00004 -0.00017 -0.00003 -0.00020 2.11945 A6 2.04391 0.00007 0.00031 0.00007 0.00038 2.04429 A7 2.11968 -0.00004 -0.00022 0.00000 -0.00022 2.11946 A8 2.11960 -0.00003 -0.00021 -0.00001 -0.00021 2.11939 A9 2.04390 0.00007 0.00042 0.00001 0.00043 2.04433 A10 2.14486 -0.00007 -0.00042 -0.00001 -0.00043 2.14443 A11 2.06916 0.00003 0.00021 0.00001 0.00022 2.06937 A12 2.06917 0.00003 0.00021 0.00000 0.00021 2.06938 A13 2.14488 -0.00008 -0.00038 -0.00003 -0.00041 2.14447 A14 2.06903 0.00005 0.00014 0.00008 0.00022 2.06924 A15 2.06927 0.00003 0.00024 -0.00004 0.00019 2.06947 A16 2.14490 -0.00007 -0.00037 -0.00003 -0.00040 2.14450 A17 2.06927 0.00002 0.00023 -0.00006 0.00017 2.06944 A18 2.06902 0.00005 0.00014 0.00009 0.00023 2.06925 D1 -3.14151 0.00000 -0.00037 0.00006 -0.00031 3.14136 D2 -0.00032 0.00001 0.00068 -0.00036 0.00033 0.00001 D3 0.00049 -0.00001 -0.00034 -0.00030 -0.00064 -0.00016 D4 -3.14151 0.00000 0.00071 -0.00071 0.00000 -3.14151 D5 3.14077 0.00000 0.00092 -0.00006 0.00086 -3.14155 D6 0.00207 -0.00003 -0.00069 -0.00116 -0.00186 0.00022 D7 -0.00123 0.00001 0.00089 0.00030 0.00119 -0.00003 D8 -3.13992 -0.00002 -0.00072 -0.00081 -0.00153 -3.14145 D9 -3.13975 -0.00002 -0.00142 -0.00043 -0.00185 3.14159 D10 -0.00105 0.00001 0.00020 0.00067 0.00087 -0.00018 D11 0.00191 -0.00002 -0.00140 -0.00030 -0.00169 0.00021 D12 3.14060 0.00001 0.00022 0.00081 0.00103 -3.14156 D13 3.13975 0.00002 0.00142 0.00043 0.00185 3.14159 D14 0.00106 -0.00001 -0.00021 -0.00068 -0.00088 0.00018 D15 -0.00191 0.00002 0.00140 0.00029 0.00169 -0.00021 D16 -3.14059 -0.00001 -0.00022 -0.00081 -0.00103 3.14156 D17 3.14151 0.00000 0.00037 -0.00005 0.00032 -3.14136 D18 0.00032 -0.00001 -0.00069 0.00036 -0.00033 -0.00001 D19 -0.00049 0.00001 0.00034 0.00030 0.00064 0.00016 D20 3.14151 0.00000 -0.00071 0.00071 0.00000 3.14151 D21 -3.14076 0.00000 -0.00092 0.00005 -0.00087 3.14155 D22 -0.00208 0.00003 0.00070 0.00116 0.00186 -0.00022 D23 0.00123 -0.00001 -0.00090 -0.00029 -0.00119 0.00004 D24 3.13991 0.00002 0.00072 0.00081 0.00154 3.14145 Item Value Threshold Converged? Maximum Force 0.000078 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.001795 0.000060 NO RMS Displacement 0.000487 0.000040 NO Predicted change in Energy=-3.365981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641434 2.700910 -0.058485 2 1 0 1.243462 3.728095 -0.162342 3 5 0 0.625258 0.216616 0.319039 4 1 0 1.213892 -0.802658 0.526204 5 5 0 -1.534617 1.444287 -0.058167 6 1 0 -2.725219 1.436249 -0.161760 7 7 0 -0.783527 2.656021 -0.176811 8 1 0 -1.280827 3.517135 -0.351905 9 7 0 1.314813 1.463300 0.189426 10 1 0 2.320693 1.470147 0.276870 11 7 0 -0.799208 0.242511 0.189732 12 1 0 -1.307877 -0.625278 0.277401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195128 0.000000 3 B 2.512868 3.597831 0.000000 4 H 3.597855 4.582869 1.195126 0.000000 5 B 2.512827 3.597826 2.512871 3.597854 0.000000 6 H 3.597831 4.582901 3.597828 4.582859 1.195127 7 N 1.430570 2.293084 2.860286 4.055412 1.430563 8 H 2.108887 2.540172 3.869981 5.065107 2.108884 9 N 1.430587 2.293061 1.430561 2.293070 2.860230 10 H 2.108827 2.540012 2.108937 2.540239 3.869926 11 N 2.860207 4.055336 1.430557 2.293068 1.430576 12 H 3.869904 5.065033 2.108917 2.540213 2.108819 6 7 8 9 10 6 H 0.000000 7 N 2.293084 0.000000 8 H 2.540179 1.009695 0.000000 9 N 4.055357 2.441258 3.353897 0.000000 10 H 5.065053 3.353849 4.190043 1.009697 0.000000 11 N 2.293049 2.441235 3.353877 2.441190 3.353872 12 H 2.540003 3.353829 4.190029 3.353863 4.190146 11 12 11 N 0.000000 12 H 1.009697 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 5 0 0.442854 -1.381540 -0.000020 2 1 0 0.807618 -2.519643 -0.000162 3 5 0 -1.417910 0.307265 0.000079 4 1 0 -2.585924 0.560382 0.000058 5 5 0 0.975039 1.074285 -0.000019 6 1 0 1.778204 1.959301 -0.000162 7 7 0 1.377495 -0.298500 0.000086 8 1 0 2.364285 -0.512342 0.000030 9 7 0 -0.947259 -1.043658 -0.000042 10 1 0 -1.625760 -1.791404 0.000012 11 7 0 -0.430235 1.342153 -0.000042 12 1 0 -0.738343 2.303692 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690860 5.2688957 2.6344954 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 197.7527413570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. SCF Done: E(RB3LYP) = -242.684598995 A.U. after 9 cycles Convg = 0.7471D-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 5 0.000005716 -0.000003928 -0.000002822 2 1 -0.000001619 0.000001957 0.000003158 3 5 0.000006778 -0.000005391 -0.000018425 4 1 -0.000000232 -0.000000480 0.000006292 5 5 -0.000001732 0.000001119 -0.000004483 6 1 -0.000001471 0.000003260 0.000003057 7 7 -0.000001882 0.000003459 -0.000006285 8 1 -0.000004720 0.000009856 -0.000000993 9 7 0.000003811 0.000012411 0.000010898 10 1 0.000009368 -0.000010624 -0.000000535 11 7 -0.000017856 0.000001977 0.000010750 12 1 0.000003838 -0.000013615 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018425 RMS 0.000007218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012598 RMS 0.000005354 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= 6.53D-07 DEPred=-3.37D-07 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.93D-03 DXMaxT set to 8.32D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01025 0.01315 0.02105 0.02286 0.02287 Eigenvalues --- 0.02287 0.02335 0.02454 0.03540 0.15409 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.18861 0.22000 0.22003 0.26113 0.26185 Eigenvalues --- 0.26201 0.42289 0.42394 0.46370 0.46459 Eigenvalues --- 0.46464 0.47663 0.47688 0.47708 0.54137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07058 -0.09303 0.02382 -0.00477 0.00340 Iteration 1 RMS(Cart)= 0.00004940 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25847 0.00000 0.00001 -0.00001 0.00001 2.25847 R2 2.70339 0.00001 0.00001 0.00001 0.00002 2.70341 R3 2.70342 0.00001 0.00001 0.00000 0.00001 2.70343 R4 2.25846 0.00000 0.00001 0.00000 0.00001 2.25847 R5 2.70337 0.00001 0.00001 0.00000 0.00001 2.70338 R6 2.70336 0.00001 0.00001 0.00002 0.00002 2.70339 R7 2.25846 0.00000 0.00001 -0.00001 0.00001 2.25847 R8 2.70337 0.00001 0.00001 0.00001 0.00002 2.70339 R9 2.70340 0.00001 0.00000 0.00002 0.00002 2.70342 R10 1.90805 0.00001 -0.00001 0.00002 0.00002 1.90806 R11 1.90805 0.00001 -0.00001 0.00002 0.00001 1.90806 R12 1.90805 0.00001 -0.00001 0.00002 0.00002 1.90807 A1 2.11945 -0.00001 -0.00002 -0.00002 -0.00003 2.11942 A2 2.11939 0.00000 -0.00001 0.00002 0.00001 2.11940 A3 2.04434 0.00000 0.00003 -0.00001 0.00002 2.04436 A4 2.11944 0.00000 -0.00002 0.00000 -0.00002 2.11942 A5 2.11945 0.00000 -0.00002 0.00000 -0.00001 2.11944 A6 2.04429 0.00001 0.00003 0.00000 0.00003 2.04433 A7 2.11946 0.00000 -0.00002 0.00000 -0.00002 2.11944 A8 2.11939 0.00000 -0.00001 0.00002 0.00000 2.11940 A9 2.04433 0.00000 0.00003 -0.00001 0.00002 2.04435 A10 2.14443 0.00000 -0.00003 0.00001 -0.00002 2.14442 A11 2.06937 0.00000 0.00001 -0.00001 0.00001 2.06938 A12 2.06938 0.00000 0.00001 -0.00001 0.00001 2.06939 A13 2.14447 0.00000 -0.00003 0.00000 -0.00003 2.14445 A14 2.06924 0.00001 0.00002 0.00005 0.00007 2.06932 A15 2.06947 -0.00001 0.00001 -0.00005 -0.00004 2.06942 A16 2.14450 0.00000 -0.00003 0.00000 -0.00003 2.14447 A17 2.06944 -0.00001 0.00001 -0.00006 -0.00005 2.06939 A18 2.06925 0.00001 0.00002 0.00006 0.00008 2.06933 D1 3.14136 0.00000 0.00002 0.00009 0.00011 3.14148 D2 0.00001 0.00000 0.00005 -0.00003 0.00002 0.00003 D3 -0.00016 0.00000 -0.00008 0.00015 0.00007 -0.00009 D4 -3.14151 0.00000 -0.00005 0.00003 -0.00002 -3.14153 D5 -3.14155 0.00000 -0.00002 0.00005 0.00003 -3.14153 D6 0.00022 0.00000 -0.00013 -0.00001 -0.00014 0.00007 D7 -0.00003 0.00000 0.00008 0.00000 0.00007 0.00004 D8 -3.14145 0.00000 -0.00003 -0.00007 -0.00010 -3.14155 D9 3.14159 0.00000 -0.00001 0.00005 0.00004 -3.14155 D10 -0.00018 0.00000 0.00009 0.00012 0.00021 0.00003 D11 0.00021 0.00000 -0.00007 -0.00013 -0.00020 0.00001 D12 -3.14156 0.00000 0.00003 -0.00006 -0.00003 -3.14159 D13 3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14155 D14 0.00018 0.00000 -0.00009 -0.00012 -0.00021 -0.00003 D15 -0.00021 0.00000 0.00007 0.00013 0.00021 -0.00001 D16 3.14156 0.00000 -0.00003 0.00006 0.00003 3.14159 D17 -3.14136 0.00000 -0.00002 -0.00009 -0.00011 -3.14148 D18 -0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 D19 0.00016 0.00000 0.00008 -0.00015 -0.00007 0.00009 D20 3.14151 0.00000 0.00005 -0.00003 0.00002 3.14153 D21 3.14155 0.00000 0.00002 -0.00005 -0.00003 3.14153 D22 -0.00022 0.00000 0.00013 0.00002 0.00015 -0.00007 D23 0.00004 0.00000 -0.00008 0.00000 -0.00007 -0.00004 D24 3.14145 0.00000 0.00003 0.00007 0.00010 3.14155 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000136 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-5.322970D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641435 2.700911 -0.058482 2 1 0 1.243436 3.728120 -0.162281 3 5 0 0.625260 0.216617 0.318968 4 1 0 1.213894 -0.802648 0.526204 5 5 0 -1.534626 1.444294 -0.058167 6 1 0 -2.725237 1.436285 -0.161700 7 7 0 -0.783532 2.656029 -0.176871 8 1 0 -1.280833 3.517152 -0.351977 9 7 0 1.314829 1.463310 0.189465 10 1 0 2.320720 1.470090 0.276871 11 7 0 -0.799229 0.242505 0.189770 12 1 0 -1.307838 -0.625332 0.277403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195131 0.000000 3 B 2.512857 3.597833 0.000000 4 H 3.597846 4.582875 1.195131 0.000000 5 B 2.512833 3.597823 2.512873 3.597860 0.000000 6 H 3.597835 4.582890 3.597841 4.582879 1.195131 7 N 1.430581 2.293075 2.860295 4.055425 1.430572 8 H 2.108910 2.540163 3.869999 5.065129 2.108904 9 N 1.430592 2.293074 1.430567 2.293065 2.860258 10 H 2.108881 2.540097 2.108922 2.540191 3.869962 11 N 2.860227 4.055358 1.430570 2.293076 1.430586 12 H 3.869932 5.065063 2.108903 2.540172 2.108884 6 7 8 9 10 6 H 0.000000 7 N 2.293082 0.000000 8 H 2.540180 1.009704 0.000000 9 N 4.055389 2.441290 3.353936 0.000000 10 H 5.065093 3.353910 4.190119 1.009704 0.000000 11 N 2.293065 2.441264 3.353914 2.441230 3.353898 12 H 2.540097 3.353892 4.190110 3.353884 4.190134 11 12 11 N 0.000000 12 H 1.009705 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 5 0 0.378778 -1.400464 -0.000009 2 1 0 0.690788 -2.554148 -0.000083 3 5 0 -1.402254 0.372211 0.000002 4 1 0 -2.557383 0.678828 0.000045 5 5 0 1.023468 1.028261 -0.000009 6 1 0 1.866542 1.875353 -0.000083 7 7 0 1.362308 -0.361603 0.000042 8 1 0 2.338216 -0.620652 -0.000017 9 7 0 -0.994316 -0.998959 -0.000005 10 1 0 -1.706569 -1.714640 -0.000003 11 7 0 -0.367990 1.360558 -0.000005 12 1 0 -0.631575 2.335251 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690131 5.2688196 2.6344582 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 197.7513568975 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. SCF Done: E(RB3LYP) = -242.684600247 A.U. after 8 cycles Convg = 0.5564D-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 5 0.000001578 -0.000004993 -0.000000079 2 1 -0.000000661 -0.000000007 0.000001657 3 5 0.000000844 -0.000002358 0.000004283 4 1 -0.000000789 -0.000000329 -0.000001475 5 5 -0.000010936 -0.000007267 -0.000000747 6 1 0.000000834 0.000001809 0.000001484 7 7 0.000007106 -0.000006898 -0.000002534 8 1 0.000000265 0.000002185 0.000000982 9 7 0.000008421 0.000018478 -0.000001902 10 1 0.000001127 -0.000004351 0.000000091 11 7 -0.000009841 0.000006693 -0.000001691 12 1 0.000002051 -0.000002962 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018478 RMS 0.000005113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008574 RMS 0.000003437 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -1.25D-06 DEPred=-5.32D-09 R= 2.35D+02 SS= 1.41D+00 RLast= 5.65D-04 DXNew= 1.3993D+00 1.6939D-03 Trust test= 2.35D+02 RLast= 5.65D-04 DXMaxT set to 8.32D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00997 0.01263 0.01948 0.02214 0.02286 Eigenvalues --- 0.02287 0.02287 0.02712 0.03447 0.12306 Eigenvalues --- 0.15998 0.16000 0.16000 0.16005 0.16101 Eigenvalues --- 0.19034 0.21995 0.24593 0.26153 0.26194 Eigenvalues --- 0.26231 0.42088 0.42568 0.45972 0.46456 Eigenvalues --- 0.46955 0.47648 0.47690 0.47715 0.55804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02542 0.01623 -0.06610 0.02239 0.00206 Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R2 2.70341 0.00000 0.00000 0.00001 0.00001 2.70341 R3 2.70343 -0.00001 0.00000 -0.00002 -0.00002 2.70341 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 2.70338 0.00001 0.00000 0.00002 0.00002 2.70340 R6 2.70339 0.00001 0.00000 0.00002 0.00002 2.70341 R7 2.25847 0.00000 0.00000 -0.00001 0.00000 2.25847 R8 2.70339 0.00000 0.00000 0.00001 0.00001 2.70340 R9 2.70342 0.00000 0.00000 -0.00001 -0.00001 2.70341 R10 1.90806 0.00000 0.00000 0.00001 0.00001 1.90807 R11 1.90806 0.00000 0.00000 0.00000 0.00000 1.90807 R12 1.90807 0.00000 0.00000 0.00001 0.00001 1.90807 A1 2.11942 0.00000 -0.00001 -0.00001 -0.00001 2.11940 A2 2.11940 0.00000 0.00000 0.00001 0.00000 2.11941 A3 2.04436 0.00000 0.00001 0.00000 0.00001 2.04438 A4 2.11942 0.00000 -0.00001 -0.00001 -0.00001 2.11941 A5 2.11944 0.00000 -0.00001 -0.00002 -0.00002 2.11941 A6 2.04433 0.00001 0.00001 0.00002 0.00004 2.04436 A7 2.11944 0.00000 -0.00001 0.00001 0.00000 2.11944 A8 2.11940 0.00001 0.00000 0.00003 0.00003 2.11943 A9 2.04435 -0.00001 0.00001 -0.00004 -0.00003 2.04432 A10 2.14442 0.00001 -0.00001 0.00004 0.00003 2.14445 A11 2.06938 -0.00001 0.00001 -0.00003 -0.00002 2.06936 A12 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06938 A13 2.14445 -0.00001 -0.00001 -0.00003 -0.00004 2.14440 A14 2.06932 0.00001 0.00001 0.00005 0.00006 2.06938 A15 2.06942 0.00000 0.00000 -0.00002 -0.00002 2.06940 A16 2.14447 0.00000 -0.00001 0.00001 -0.00001 2.14446 A17 2.06939 0.00000 0.00000 -0.00003 -0.00004 2.06935 A18 2.06933 0.00000 0.00001 0.00003 0.00004 2.06937 D1 3.14148 0.00000 0.00002 0.00007 0.00008 3.14156 D2 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 D3 -0.00009 0.00000 -0.00003 0.00007 0.00004 -0.00004 D4 -3.14153 0.00000 -0.00003 0.00000 -0.00004 -3.14157 D5 -3.14153 0.00000 -0.00002 -0.00001 -0.00004 -3.14156 D6 0.00007 0.00000 -0.00007 -0.00002 -0.00009 -0.00002 D7 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 D8 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D9 -3.14155 0.00000 0.00002 -0.00003 -0.00001 -3.14156 D10 0.00003 0.00000 0.00006 -0.00001 0.00004 0.00008 D11 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 D12 -3.14159 0.00000 0.00003 -0.00002 0.00001 -3.14158 D13 3.14155 0.00000 -0.00002 0.00003 0.00001 3.14156 D14 -0.00003 0.00000 -0.00006 0.00001 -0.00005 -0.00008 D15 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00004 D16 3.14159 0.00000 -0.00003 0.00002 -0.00001 3.14158 D17 -3.14148 0.00000 -0.00002 -0.00007 -0.00008 -3.14156 D18 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 D19 0.00009 0.00000 0.00003 -0.00007 -0.00004 0.00004 D20 3.14153 0.00000 0.00003 0.00000 0.00004 3.14157 D21 3.14153 0.00000 0.00002 0.00001 0.00004 3.14156 D22 -0.00007 0.00000 0.00007 0.00003 0.00009 0.00002 D23 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 D24 3.14155 0.00000 0.00002 0.00003 0.00005 -3.14158 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-1.871183D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641443 2.700906 -0.058489 2 1 0 1.243416 3.728137 -0.162240 3 5 0 0.625255 0.216638 0.318957 4 1 0 1.213881 -0.802631 0.526202 5 5 0 -1.534652 1.444286 -0.058177 6 1 0 -2.725267 1.436311 -0.161661 7 7 0 -0.783525 2.656007 -0.176911 8 1 0 -1.280817 3.517142 -0.351999 9 7 0 1.314855 1.463329 0.189475 10 1 0 2.320750 1.470062 0.276868 11 7 0 -0.799249 0.242509 0.189779 12 1 0 -1.307814 -0.625359 0.277398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195131 0.000000 3 B 2.512830 3.597819 0.000000 4 H 3.597822 4.582868 1.195132 0.000000 5 B 2.512863 3.597841 2.512877 3.597856 0.000000 6 H 3.597858 4.582893 3.597860 4.582892 1.195130 7 N 1.430585 2.293069 2.860257 4.055388 1.430579 8 H 2.108903 2.540134 3.869964 5.065096 2.108908 9 N 1.430583 2.293069 1.430578 2.293067 2.860312 10 H 2.108913 2.540151 2.108921 2.540170 3.870018 11 N 2.860235 4.055367 1.430583 2.293074 1.430583 12 H 3.869943 5.065074 2.108896 2.540132 2.108909 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 H 2.540181 1.009707 0.000000 9 N 4.055442 2.441295 3.353932 0.000000 10 H 5.065149 3.353938 4.190142 1.009706 0.000000 11 N 2.293081 2.441246 3.353901 2.441278 3.353932 12 H 2.540163 3.353899 4.190129 3.353914 4.190139 11 12 11 N 0.000000 12 H 1.009708 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 5 0 -0.532959 -1.349342 -0.000006 2 1 0 -0.971990 -2.460913 -0.000022 3 5 0 -0.902101 1.136227 -0.000011 4 1 0 -1.645219 2.072236 0.000029 5 5 0 1.435083 0.213122 -0.000006 6 1 0 2.617246 0.388700 -0.000022 7 7 0 0.876406 -1.103858 0.000015 8 1 0 1.504223 -1.894653 -0.000016 9 7 0 -1.394200 -0.207049 0.000006 10 1 0 -2.392950 -0.355388 -0.000017 11 7 0 0.517778 1.310902 0.000006 12 1 0 0.888684 2.250018 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689881 5.2687859 2.6344435 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 197.7508189320 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633997. SCF Done: E(RB3LYP) = -242.684598594 A.U. after 10 cycles Convg = 0.4643D-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 5 0.000003966 0.000010031 0.000000380 2 1 -0.000000368 0.000000039 -0.000000162 3 5 -0.000003883 -0.000005862 0.000007213 4 1 -0.000000490 -0.000000440 -0.000002471 5 5 0.000006832 -0.000002071 0.000002537 6 1 0.000000921 0.000000784 -0.000000184 7 7 0.000003828 -0.000006876 -0.000001382 8 1 0.000000034 -0.000000593 0.000000946 9 7 -0.000005221 0.000001347 -0.000003923 10 1 -0.000001018 -0.000001080 0.000000762 11 7 -0.000005415 0.000003865 -0.000004339 12 1 0.000000814 0.000000855 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010031 RMS 0.000003578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008359 RMS 0.000002483 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 DE= 1.65D-06 DEPred=-1.87D-09 R=-8.83D+02 Trust test=-8.83D+02 RLast= 2.64D-04 DXMaxT set to 4.16D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00972 0.01273 0.01874 0.02154 0.02286 Eigenvalues --- 0.02287 0.02287 0.02760 0.03709 0.11244 Eigenvalues --- 0.15999 0.15999 0.16002 0.16022 0.16150 Eigenvalues --- 0.18486 0.21948 0.26069 0.26190 0.26200 Eigenvalues --- 0.29972 0.42221 0.43942 0.46026 0.46462 Eigenvalues --- 0.47295 0.47685 0.47690 0.50549 0.57955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89395 0.06755 0.03750 -0.00462 0.00562 Iteration 1 RMS(Cart)= 0.00001408 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 (DIIS) (GDIIS) (Total) R1 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R2 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R3 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 2.70340 0.00001 0.00000 0.00002 0.00001 2.70341 R6 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R7 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R9 2.70341 -0.00001 0.00000 -0.00001 -0.00001 2.70340 R10 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R11 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R12 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A1 2.11940 0.00000 0.00000 0.00000 0.00001 2.11941 A2 2.11941 0.00001 0.00000 0.00002 0.00002 2.11943 A3 2.04438 -0.00001 0.00000 -0.00002 -0.00003 2.04435 A4 2.11941 0.00000 0.00000 0.00000 0.00000 2.11941 A5 2.11941 0.00000 0.00000 0.00000 0.00000 2.11941 A6 2.04436 0.00000 -0.00001 0.00001 0.00000 2.04436 A7 2.11944 0.00000 0.00000 -0.00001 -0.00001 2.11944 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A9 2.04432 0.00000 0.00000 0.00001 0.00001 2.04432 A10 2.14445 0.00000 0.00000 0.00002 0.00002 2.14447 A11 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 A12 2.06938 0.00000 0.00000 -0.00001 -0.00001 2.06936 A13 2.14440 0.00000 0.00001 0.00001 0.00002 2.14442 A14 2.06938 0.00000 -0.00001 0.00001 0.00000 2.06938 A15 2.06940 0.00000 0.00000 -0.00002 -0.00002 2.06938 A16 2.14446 0.00000 0.00000 -0.00002 -0.00001 2.14445 A17 2.06935 0.00000 0.00000 -0.00001 -0.00001 2.06934 A18 2.06937 0.00000 -0.00001 0.00003 0.00002 2.06939 D1 3.14156 0.00000 -0.00001 0.00004 0.00003 3.14159 D2 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D3 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00002 D4 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D5 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D6 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 D7 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D8 3.14158 0.00000 0.00002 -0.00002 0.00000 3.14158 D9 -3.14156 0.00000 0.00002 -0.00003 -0.00001 -3.14158 D10 0.00008 0.00000 -0.00001 -0.00002 -0.00004 0.00004 D11 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D12 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D13 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14158 D14 -0.00008 0.00000 0.00001 0.00002 0.00004 -0.00004 D15 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 D16 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D17 -3.14156 0.00000 0.00001 -0.00004 -0.00003 -3.14159 D18 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D19 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00002 D20 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D21 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D22 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 D23 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00002 D24 -3.14158 0.00000 -0.00002 0.00002 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-5.872605D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4306 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4306 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1951 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4306 -DE/DX = 0.0 ! ! R9 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4329 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.433 -DE/DX = 0.0 ! ! A3 A(7,1,9) 117.1341 -DE/DX = 0.0 ! ! A4 A(4,3,9) 121.4332 -DE/DX = 0.0 ! ! A5 A(4,3,11) 121.4335 -DE/DX = 0.0 ! ! A6 A(9,3,11) 117.1333 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.4351 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4341 -DE/DX = 0.0 ! ! A9 A(7,5,11) 117.1307 -DE/DX = 0.0 ! ! A10 A(1,7,5) 122.8678 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.5656 -DE/DX = 0.0 ! ! A12 A(5,7,8) 118.5666 -DE/DX = 0.0 ! ! A13 A(1,9,3) 122.8653 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.5667 -DE/DX = 0.0 ! ! A15 A(3,9,10) 118.568 -DE/DX = 0.0 ! ! A16 A(3,11,5) 122.8688 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.565 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.5662 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 179.9981 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.0021 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) -0.0025 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) -179.9985 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) -0.0011 -DE/DX = 0.0 ! ! D7 D(7,1,9,3) 0.0023 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 179.9994 -DE/DX = 0.0 ! ! D9 D(4,3,9,1) -179.9983 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) 0.0045 -DE/DX = 0.0 ! ! D11 D(11,3,9,1) -0.0021 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) -179.9993 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) 179.9983 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -0.0045 -DE/DX = 0.0 ! ! D15 D(9,3,11,5) 0.0021 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) 179.9993 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -179.9981 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) -0.0021 -DE/DX = 0.0 ! ! D19 D(11,5,7,1) 0.0025 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 179.9985 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) 179.9983 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 0.0011 -DE/DX = 0.0 ! ! D23 D(7,5,11,3) -0.0023 -DE/DX = 0.0 ! ! D24 D(7,5,11,12) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.641443 2.700906 -0.058489 2 1 0 1.243416 3.728137 -0.162240 3 5 0 0.625255 0.216638 0.318957 4 1 0 1.213881 -0.802631 0.526202 5 5 0 -1.534652 1.444286 -0.058177 6 1 0 -2.725267 1.436311 -0.161661 7 7 0 -0.783525 2.656007 -0.176911 8 1 0 -1.280817 3.517142 -0.351999 9 7 0 1.314855 1.463329 0.189475 10 1 0 2.320750 1.470062 0.276868 11 7 0 -0.799249 0.242509 0.189779 12 1 0 -1.307814 -0.625359 0.277398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195131 0.000000 3 B 2.512830 3.597819 0.000000 4 H 3.597822 4.582868 1.195132 0.000000 5 B 2.512863 3.597841 2.512877 3.597856 0.000000 6 H 3.597858 4.582893 3.597860 4.582892 1.195130 7 N 1.430585 2.293069 2.860257 4.055388 1.430579 8 H 2.108903 2.540134 3.869964 5.065096 2.108908 9 N 1.430583 2.293069 1.430578 2.293067 2.860312 10 H 2.108913 2.540151 2.108921 2.540170 3.870018 11 N 2.860235 4.055367 1.430583 2.293074 1.430583 12 H 3.869943 5.065074 2.108896 2.540132 2.108909 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 H 2.540181 1.009707 0.000000 9 N 4.055442 2.441295 3.353932 0.000000 10 H 5.065149 3.353938 4.190142 1.009706 0.000000 11 N 2.293081 2.441246 3.353901 2.441278 3.353932 12 H 2.540163 3.353899 4.190129 3.353914 4.190139 11 12 11 N 0.000000 12 H 1.009708 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 5 0 -0.532959 -1.349342 -0.000006 2 1 0 -0.971990 -2.460913 -0.000022 3 5 0 -0.902101 1.136227 -0.000011 4 1 0 -1.645219 2.072236 0.000029 5 5 0 1.435083 0.213122 -0.000006 6 1 0 2.617246 0.388700 -0.000022 7 7 0 0.876406 -1.103858 0.000015 8 1 0 1.504223 -1.894653 -0.000016 9 7 0 -1.394200 -0.207049 0.000006 10 1 0 -2.392950 -0.355388 -0.000017 11 7 0 0.517778 1.310902 0.000006 12 1 0 0.888684 2.250018 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689881 5.2687859 2.6344435 ********************************************************************** 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 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52455 -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 0.27184 0.28691 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07214 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30850 1.30851 1.31024 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66276 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49608 2.49609 2.59835 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90041 2.90042 Alpha virt. eigenvalues -- 2.90129 3.11335 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44210 3.44211 3.56579 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477730 0.383121 -0.009019 0.002909 -0.009027 0.002909 2 H 0.383121 0.779641 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009019 0.002909 3.477715 0.383121 -0.009025 0.002909 4 H 0.002909 -0.000098 0.383121 0.779638 0.002909 -0.000098 5 B -0.009027 0.002909 -0.009025 0.002909 3.477712 0.383120 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383120 0.779627 7 N 0.460192 -0.037331 -0.017051 -0.000062 0.460190 -0.037329 8 H -0.030045 -0.003446 0.000833 0.000008 -0.030044 -0.003445 9 N 0.460200 -0.037331 0.460195 -0.037331 -0.017049 -0.000062 10 H -0.030046 -0.003445 -0.030044 -0.003445 0.000833 0.000008 11 N -0.017053 -0.000062 0.460193 -0.037331 0.460196 -0.037329 12 H 0.000833 0.000008 -0.030045 -0.003446 -0.030044 -0.003445 7 8 9 10 11 12 1 B 0.460192 -0.030045 0.460200 -0.030046 -0.017053 0.000833 2 H -0.037331 -0.003446 -0.037331 -0.003445 -0.000062 0.000008 3 B -0.017051 0.000833 0.460195 -0.030044 0.460193 -0.030045 4 H -0.000062 0.000008 -0.037331 -0.003445 -0.037331 -0.003446 5 B 0.460190 -0.030044 -0.017049 0.000833 0.460196 -0.030044 6 H -0.037329 -0.003445 -0.000062 0.000008 -0.037329 -0.003445 7 N 6.334880 0.356214 -0.026618 0.002241 -0.026620 0.002242 8 H 0.356214 0.455249 0.002241 -0.000107 0.002242 -0.000107 9 N -0.026618 0.002241 6.334845 0.356217 -0.026616 0.002241 10 H 0.002241 -0.000107 0.356217 0.455246 0.002241 -0.000107 11 N -0.026620 0.002242 -0.026616 0.002241 6.334878 0.356214 12 H 0.002242 -0.000107 0.002241 -0.000107 0.356214 0.455250 Mulliken atomic charges: 1 1 B 0.307295 2 H -0.086777 3 B 0.307310 4 H -0.086772 5 B 0.307320 6 H -0.086766 7 N -0.470948 8 H 0.250408 9 N -0.470933 10 H 0.250410 11 N -0.470953 12 H 0.250408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220518 3 B 0.220538 5 B 0.220554 7 N -0.220541 9 N -0.220524 11 N -0.220545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2456 YY= -33.2460 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1916 ZZ= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0134 YYY= 6.1627 ZZZ= 0.0000 XYY= 13.0129 XXY= -6.1631 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8734 YYYY= -303.8679 ZZZZ= -36.6050 XXXY= 0.0005 XXXZ= 0.0006 YYYX= -0.0005 YYYZ= -0.0004 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -101.2908 XXZZ= -61.7545 YYZZ= -61.7531 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.977508189320D+02 E-N=-9.595037977184D+02 KE= 2.403802594795D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\21-Nov- 2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine\\N3B3H6\\0,1\B,0.6414430812,2.7009058613,-0.0584894823\H ,1.2434156879,3.7281368219,-0.1622397705\B,0.6252552526,0.2166376283,0 .3189572134\H,1.2138809589,-0.802631204,0.5262018528\B,-1.5346516573,1 .4442862154,-0.0581765217\H,-2.7252666387,1.436311024,-0.1616611458\N, -0.7835248952,2.6560065263,-0.1769113855\H,-1.2808170336,3.5171417202, -0.3519989618\N,1.3148554175,1.4633285404,0.1894750342\H,2.3207500111, 1.4700621482,0.2768683526\N,-0.7992485382,0.242508641,0.1897789939\H,- 1.3078136763,-0.6253589528,0.2773984906\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=-242.6845986\RMSD=4.643e-09\RMSF=3.578e-06\Dipole=0.0000022,- 0.0000032,-0.0000611\Quadrupole=0.8663042,0.8259839,-1.6922881,0.03452 74,0.2267043,-0.3931763\PG=C01 [X(B3H6N3)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 18 minutes 1.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 14:42:20 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 ------ N3B3H6 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.6414430812,2.7009058613,-0.0584894823 H,0,1.2434156879,3.7281368219,-0.1622397705 B,0,0.6252552526,0.2166376283,0.3189572134 H,0,1.2138809589,-0.802631204,0.5262018528 B,0,-1.5346516573,1.4442862154,-0.0581765217 H,0,-2.7252666387,1.436311024,-0.1616611458 N,0,-0.7835248952,2.6560065263,-0.1769113855 H,0,-1.2808170336,3.5171417202,-0.3519989618 N,0,1.3148554175,1.4633285404,0.1894750342 H,0,2.3207500111,1.4700621482,0.2768683526 N,0,-0.7992485382,0.242508641,0.1897789939 H,0,-1.3078136763,-0.6253589528,0.2773984906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4306 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4306 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1951 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4306 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.4306 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1951 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.4306 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0097 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0097 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0097 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.4329 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.433 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 117.1341 calculate D2E/DX2 analytically ! ! A4 A(4,3,9) 121.4332 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 121.4335 calculate D2E/DX2 analytically ! ! A6 A(9,3,11) 117.1333 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 121.4351 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 121.4341 calculate D2E/DX2 analytically ! ! A9 A(7,5,11) 117.1307 calculate D2E/DX2 analytically ! ! A10 A(1,7,5) 122.8678 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 118.5656 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 118.5666 calculate D2E/DX2 analytically ! ! A13 A(1,9,3) 122.8653 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 118.5667 calculate D2E/DX2 analytically ! ! A15 A(3,9,10) 118.568 calculate D2E/DX2 analytically ! ! A16 A(3,11,5) 122.8688 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 118.565 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 118.5662 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,5) 179.9981 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 0.0021 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,5) -0.0025 calculate D2E/DX2 analytically ! ! D4 D(9,1,7,8) -179.9985 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,3) -179.9983 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D7 D(7,1,9,3) 0.0023 calculate D2E/DX2 analytically ! ! D8 D(7,1,9,10) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(4,3,9,1) -179.9983 calculate D2E/DX2 analytically ! ! D10 D(4,3,9,10) 0.0045 calculate D2E/DX2 analytically ! ! D11 D(11,3,9,1) -0.0021 calculate D2E/DX2 analytically ! ! D12 D(11,3,9,10) -179.9993 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,5) 179.9983 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) -0.0045 calculate D2E/DX2 analytically ! ! D15 D(9,3,11,5) 0.0021 calculate D2E/DX2 analytically ! ! D16 D(9,3,11,12) 179.9993 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,1) -179.9981 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,8) -0.0021 calculate D2E/DX2 analytically ! ! D19 D(11,5,7,1) 0.0025 calculate D2E/DX2 analytically ! ! D20 D(11,5,7,8) 179.9985 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,3) 179.9983 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,3) -0.0023 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,12) -179.9995 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 5 0 0.641443 2.700906 -0.058489 2 1 0 1.243416 3.728137 -0.162240 3 5 0 0.625255 0.216638 0.318957 4 1 0 1.213881 -0.802631 0.526202 5 5 0 -1.534652 1.444286 -0.058177 6 1 0 -2.725267 1.436311 -0.161661 7 7 0 -0.783525 2.656007 -0.176911 8 1 0 -1.280817 3.517142 -0.351999 9 7 0 1.314855 1.463329 0.189475 10 1 0 2.320750 1.470062 0.276868 11 7 0 -0.799249 0.242509 0.189779 12 1 0 -1.307814 -0.625359 0.277398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195131 0.000000 3 B 2.512830 3.597819 0.000000 4 H 3.597822 4.582868 1.195132 0.000000 5 B 2.512863 3.597841 2.512877 3.597856 0.000000 6 H 3.597858 4.582893 3.597860 4.582892 1.195130 7 N 1.430585 2.293069 2.860257 4.055388 1.430579 8 H 2.108903 2.540134 3.869964 5.065096 2.108908 9 N 1.430583 2.293069 1.430578 2.293067 2.860312 10 H 2.108913 2.540151 2.108921 2.540170 3.870018 11 N 2.860235 4.055367 1.430583 2.293074 1.430583 12 H 3.869943 5.065074 2.108896 2.540132 2.108909 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 H 2.540181 1.009707 0.000000 9 N 4.055442 2.441295 3.353932 0.000000 10 H 5.065149 3.353938 4.190142 1.009706 0.000000 11 N 2.293081 2.441246 3.353901 2.441278 3.353932 12 H 2.540163 3.353899 4.190129 3.353914 4.190139 11 12 11 N 0.000000 12 H 1.009708 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 5 0 -0.532959 -1.349342 -0.000006 2 1 0 -0.971990 -2.460913 -0.000022 3 5 0 -0.902101 1.136227 -0.000011 4 1 0 -1.645219 2.072236 0.000029 5 5 0 1.435083 0.213122 -0.000006 6 1 0 2.617246 0.388700 -0.000022 7 7 0 0.876406 -1.103858 0.000015 8 1 0 1.504223 -1.894653 -0.000016 9 7 0 -1.394200 -0.207049 0.000006 10 1 0 -2.392950 -0.355388 -0.000017 11 7 0 0.517778 1.310902 0.000006 12 1 0 0.888684 2.250018 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689881 5.2687859 2.6344435 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 197.7508189320 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=27633997. SCF Done: E(RB3LYP) = -242.684598594 A.U. after 1 cycles Convg = 0.1580D-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 3.43D+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 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.95D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.71D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.69D-14 4.00D-08. Inverted reduced A of dimension 205 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 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52455 -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 0.27184 0.28691 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07214 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30850 1.30851 1.31024 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66276 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49608 2.49609 2.59835 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90041 2.90042 Alpha virt. eigenvalues -- 2.90129 3.11335 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44210 3.44211 3.56579 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477730 0.383121 -0.009019 0.002909 -0.009027 0.002909 2 H 0.383121 0.779641 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009019 0.002909 3.477715 0.383121 -0.009025 0.002909 4 H 0.002909 -0.000098 0.383121 0.779638 0.002909 -0.000098 5 B -0.009027 0.002909 -0.009025 0.002909 3.477712 0.383120 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383120 0.779627 7 N 0.460192 -0.037331 -0.017051 -0.000062 0.460190 -0.037329 8 H -0.030045 -0.003446 0.000833 0.000008 -0.030044 -0.003445 9 N 0.460200 -0.037331 0.460195 -0.037331 -0.017049 -0.000062 10 H -0.030046 -0.003445 -0.030044 -0.003445 0.000833 0.000008 11 N -0.017053 -0.000062 0.460193 -0.037331 0.460196 -0.037329 12 H 0.000833 0.000008 -0.030045 -0.003446 -0.030044 -0.003445 7 8 9 10 11 12 1 B 0.460192 -0.030045 0.460200 -0.030046 -0.017053 0.000833 2 H -0.037331 -0.003446 -0.037331 -0.003445 -0.000062 0.000008 3 B -0.017051 0.000833 0.460195 -0.030044 0.460193 -0.030045 4 H -0.000062 0.000008 -0.037331 -0.003445 -0.037331 -0.003446 5 B 0.460190 -0.030044 -0.017049 0.000833 0.460196 -0.030044 6 H -0.037329 -0.003445 -0.000062 0.000008 -0.037329 -0.003445 7 N 6.334880 0.356214 -0.026618 0.002241 -0.026620 0.002242 8 H 0.356214 0.455249 0.002241 -0.000107 0.002242 -0.000107 9 N -0.026618 0.002241 6.334845 0.356217 -0.026616 0.002241 10 H 0.002241 -0.000107 0.356217 0.455246 0.002241 -0.000107 11 N -0.026620 0.002242 -0.026616 0.002241 6.334878 0.356214 12 H 0.002242 -0.000107 0.002241 -0.000107 0.356214 0.455250 Mulliken atomic charges: 1 1 B 0.307295 2 H -0.086777 3 B 0.307310 4 H -0.086772 5 B 0.307320 6 H -0.086766 7 N -0.470948 8 H 0.250407 9 N -0.470933 10 H 0.250410 11 N -0.470953 12 H 0.250408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220518 3 B 0.220537 5 B 0.220554 7 N -0.220541 9 N -0.220524 11 N -0.220545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.838050 2 H -0.206460 3 B 0.838052 4 H -0.206466 5 B 0.838011 6 H -0.206459 7 N -0.820518 8 H 0.188939 9 N -0.820513 10 H 0.188958 11 N -0.820538 12 H 0.188944 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.631590 2 H 0.000000 3 B 0.631586 4 H 0.000000 5 B 0.631552 6 H 0.000000 7 N -0.631580 8 H 0.000000 9 N -0.631555 10 H 0.000000 11 N -0.631594 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2456 YY= -33.2461 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1916 ZZ= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0134 YYY= 6.1627 ZZZ= 0.0000 XYY= 13.0129 XXY= -6.1631 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8734 YYYY= -303.8680 ZZZZ= -36.6050 XXXY= 0.0005 XXXZ= 0.0006 YYYX= -0.0005 YYYZ= -0.0004 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -101.2908 XXZZ= -61.7545 YYZZ= -61.7531 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.977508189320D+02 E-N=-9.595037950093D+02 KE= 2.403802584440D+02 Exact polarizability: 62.444 -0.001 62.443 0.000 0.000 27.642 Approx polarizability: 84.821 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 --- -8.3090 -4.6145 -0.0007 0.0003 0.0009 5.2367 Low frequencies --- 289.5659 289.6387 404.4359 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 -- 289.5659 289.6387 404.4359 Red. masses -- 2.9267 2.9268 1.9270 Frc consts -- 0.1446 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.6032 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 0.10 2 1 0.00 0.00 0.02 0.00 0.00 0.70 0.00 0.00 0.53 3 5 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 4 1 0.00 0.00 -0.61 0.00 0.00 -0.33 0.00 0.00 0.53 5 5 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.59 0.00 0.00 -0.36 0.00 0.00 0.53 7 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 8 1 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 0.16 9 7 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.13 10 1 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.16 11 7 0.00 0.00 0.01 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.0428 525.1044 710.1108 Red. masses -- 6.4524 6.4521 1.1572 Frc consts -- 1.0480 1.0482 0.3438 IR Inten -- 0.6333 0.6323 0.0019 Atom AN X Y Z X Y Z X Y Z 1 5 -0.13 0.03 0.00 0.13 0.34 0.00 0.00 0.00 0.02 2 1 0.23 -0.11 0.00 0.14 0.33 0.00 0.00 0.00 -0.06 3 5 0.15 -0.29 0.00 -0.19 0.06 0.00 0.00 0.00 0.03 4 1 0.29 -0.17 0.00 0.07 0.27 0.00 0.00 0.00 -0.08 5 5 0.29 0.11 0.00 0.21 -0.08 0.00 0.00 0.00 -0.05 6 1 0.32 -0.09 0.00 0.16 0.24 0.00 0.00 0.00 0.13 7 7 -0.14 0.31 0.00 0.23 -0.03 0.00 0.00 0.00 -0.04 8 1 -0.26 0.20 0.00 -0.02 -0.23 0.00 0.00 0.00 0.46 9 7 -0.29 -0.14 0.00 -0.22 0.12 0.00 0.00 0.00 0.07 10 1 -0.32 0.05 0.00 -0.17 -0.18 0.00 0.00 0.00 -0.80 11 7 0.17 -0.05 0.00 -0.13 -0.34 0.00 0.00 0.00 -0.03 12 1 -0.16 0.08 0.00 -0.14 -0.33 0.00 0.00 0.00 0.33 7 8 9 A A A Frequencies -- 710.2905 732.3855 864.5563 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3440 0.3987 3.2621 IR Inten -- 0.0003 60.0916 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 2 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.01 0.02 0.00 3 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.11 0.00 0.00 0.08 0.01 -0.02 0.00 5 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 0.00 7 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.25 0.32 0.00 8 1 0.00 0.00 -0.65 0.00 0.00 0.57 -0.26 0.32 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.02 0.40 0.06 0.00 10 1 0.00 0.00 -0.08 0.00 0.00 0.56 0.41 0.06 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.15 -0.38 0.00 12 1 0.00 0.00 0.73 0.00 0.00 0.57 -0.15 -0.38 0.00 10 11 12 A A A Frequencies -- 927.8815 927.8956 937.1594 Red. masses -- 1.4796 1.4796 1.4555 Frc consts -- 0.7505 0.7506 0.7531 IR Inten -- 0.0000 0.0000 235.9181 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.10 2 1 0.00 0.00 -0.50 0.00 0.00 -0.60 0.00 0.00 -0.49 3 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.27 0.00 0.00 0.73 0.00 0.00 -0.49 5 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.10 6 1 0.00 0.00 0.77 0.00 0.00 -0.13 0.00 0.00 -0.49 7 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 0.28 9 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.06 10 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 0.28 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.06 12 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.7243 944.7754 945.0608 Red. masses -- 1.6470 1.6467 5.7214 Frc consts -- 0.8660 0.8660 3.0107 IR Inten -- 0.0037 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.13 0.00 0.11 0.00 0.00 0.14 0.37 0.00 2 1 0.14 -0.20 0.00 0.64 -0.21 0.00 0.14 0.40 0.00 3 5 0.10 0.04 0.00 -0.06 0.11 0.00 0.25 -0.31 0.00 4 1 0.56 0.40 0.00 0.04 0.20 0.00 0.26 -0.34 0.00 5 5 -0.11 0.06 0.00 -0.08 -0.09 0.00 -0.39 -0.06 0.00 6 1 -0.17 0.46 0.00 -0.02 -0.52 0.00 -0.41 -0.06 0.00 7 7 0.05 0.01 0.00 -0.04 0.07 0.00 0.01 -0.01 0.00 8 1 0.26 0.18 0.00 0.00 0.12 0.00 -0.01 0.00 0.00 9 7 -0.07 0.02 0.00 -0.05 -0.04 0.00 -0.01 0.00 0.00 10 1 -0.10 0.21 0.00 -0.03 -0.24 0.00 0.01 0.00 0.00 11 7 -0.02 -0.08 0.00 0.05 0.01 0.00 0.00 0.01 0.00 12 1 0.05 -0.12 0.00 0.30 -0.09 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 1052.1133 1080.7684 1080.8009 Red. masses -- 1.0305 1.2589 1.2590 Frc consts -- 0.6721 0.8664 0.8665 IR Inten -- 0.0000 0.2040 0.2041 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.02 -0.01 0.00 2 1 0.46 -0.18 0.00 -0.06 -0.03 0.00 0.48 -0.19 0.00 3 5 0.01 0.00 0.00 0.00 -0.03 0.00 0.04 -0.03 0.00 4 1 -0.39 -0.31 0.00 -0.36 -0.31 0.00 0.20 0.10 0.00 5 5 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.04 -0.01 0.00 6 1 -0.07 0.49 0.00 0.03 -0.42 0.00 0.09 -0.29 0.00 7 7 -0.02 -0.01 0.00 0.08 0.04 0.00 -0.01 -0.05 0.00 8 1 -0.24 -0.19 0.00 0.45 0.34 0.00 -0.18 -0.19 0.00 9 7 0.00 0.02 0.00 -0.03 0.07 0.00 0.02 0.06 0.00 10 1 -0.04 0.30 0.00 -0.09 0.50 0.00 -0.02 0.36 0.00 11 7 0.02 -0.01 0.00 0.00 -0.04 0.00 -0.09 0.03 0.00 12 1 0.28 -0.11 0.00 0.04 -0.05 0.00 -0.57 0.22 0.00 19 20 21 A A A Frequencies -- 1245.7352 1314.0808 1400.2974 Red. masses -- 4.3004 1.4732 1.9467 Frc consts -- 3.9320 1.4988 2.2490 IR Inten -- 0.0000 0.0000 10.6526 Atom AN X Y Z X Y Z X Y Z 1 5 0.27 -0.11 0.00 0.01 -0.01 0.00 0.00 -0.08 0.00 2 1 -0.27 0.10 0.00 0.23 -0.09 0.00 -0.11 -0.07 0.00 3 5 -0.22 -0.18 0.00 -0.01 -0.01 0.00 0.17 0.10 0.00 4 1 0.22 0.18 0.00 -0.19 -0.15 0.00 -0.32 -0.30 0.00 5 5 -0.04 0.28 0.00 0.00 0.01 0.00 -0.07 0.15 0.00 6 1 0.04 -0.28 0.00 -0.04 0.24 0.00 -0.01 -0.37 0.00 7 7 -0.11 -0.09 0.00 -0.08 -0.07 0.00 0.07 0.02 0.00 8 1 -0.30 -0.24 0.00 0.40 0.32 0.00 -0.43 -0.38 0.00 9 7 -0.02 0.14 0.00 -0.02 0.11 0.00 -0.06 0.05 0.00 10 1 -0.06 0.38 0.00 0.08 -0.51 0.00 0.01 -0.48 0.00 11 7 0.14 -0.05 0.00 0.10 -0.04 0.00 -0.02 -0.08 0.00 12 1 0.36 -0.14 0.00 -0.48 0.19 0.00 -0.12 -0.05 0.00 22 23 24 A A A Frequencies -- 1400.3255 1492.4364 1492.4928 Red. masses -- 1.9470 4.2409 4.2402 Frc consts -- 2.2495 5.5654 5.5649 IR Inten -- 10.6765 494.3007 494.2950 Atom AN X Y Z X Y Z X Y Z 1 5 0.19 -0.06 0.00 0.06 0.16 0.00 0.25 -0.09 0.00 2 1 -0.42 0.18 0.00 0.08 0.18 0.00 -0.23 0.10 0.00 3 5 0.01 0.10 0.00 0.12 0.21 0.00 0.20 -0.03 0.00 4 1 -0.19 -0.03 0.00 -0.23 -0.05 0.00 0.00 -0.21 0.00 5 5 -0.04 -0.14 0.00 0.05 0.24 0.00 0.17 -0.10 0.00 6 1 -0.12 0.28 0.00 0.13 -0.20 0.00 0.16 0.14 0.00 7 7 -0.03 0.08 0.00 -0.16 -0.19 0.00 -0.17 -0.03 0.00 8 1 -0.22 -0.07 0.00 0.43 0.28 0.00 0.20 0.26 0.00 9 7 -0.06 -0.06 0.00 -0.01 -0.25 0.00 -0.10 0.12 0.00 10 1 -0.13 0.37 0.00 -0.12 0.52 0.00 -0.04 -0.30 0.00 11 7 0.07 -0.01 0.00 -0.03 -0.09 0.00 -0.26 0.10 0.00 12 1 -0.56 0.23 0.00 -0.05 -0.08 0.00 0.56 -0.23 0.00 25 26 27 A A A Frequencies -- 2639.7910 2639.8335 2649.7393 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5110 4.5111 4.5543 IR Inten -- 283.7939 283.7759 0.0024 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.05 0.00 -0.02 -0.06 0.00 0.02 0.05 0.00 2 1 0.20 0.49 0.00 0.23 0.58 0.00 -0.21 -0.53 0.00 3 5 0.05 -0.06 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 4 1 -0.50 0.63 0.00 0.09 -0.12 0.00 -0.36 0.45 0.00 5 5 0.03 0.01 0.00 -0.07 -0.01 0.00 -0.06 -0.01 0.00 6 1 -0.27 -0.04 0.00 0.76 0.11 0.00 0.57 0.08 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 3641.9473 3643.7502 3643.7963 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4151 8.4181 8.4183 IR Inten -- 0.0118 39.7816 39.7939 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 -0.03 0.00 -0.04 0.04 0.00 -0.01 0.01 0.00 8 1 -0.37 0.46 0.00 0.49 -0.61 0.00 0.12 -0.15 0.00 9 7 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.06 -0.01 0.00 10 1 0.56 0.08 0.00 0.23 0.03 0.00 0.78 0.12 0.00 11 7 0.02 0.04 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 12 1 -0.21 -0.54 0.00 -0.21 -0.53 0.00 0.21 0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52140 342.53455 685.05595 X 0.99998 0.00619 0.00000 Y -0.00619 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25286 0.12643 Rotational constants (GHZ): 5.26899 5.26879 2.63444 Zero-point vibrational energy 245811.9 (Joules/Mol) 58.75045 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.62 416.72 581.89 755.42 755.51 (Kelvin) 1021.69 1021.95 1053.74 1243.90 1335.01 1335.03 1348.36 1359.25 1359.32 1359.73 1513.75 1554.98 1555.03 1792.33 1890.67 2014.71 2014.75 2147.28 2147.36 3798.07 3798.13 3812.38 5239.94 5242.54 5242.60 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099779 Thermal correction to Gibbs Free Energy= 0.065499 Sum of electronic and zero-point Energies= -242.590974 Sum of electronic and thermal Energies= -242.585764 Sum of electronic and thermal Enthalpies= -242.584820 Sum of electronic and thermal Free Energies= -242.619099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.441 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.480 7.166 Vibration 1 0.686 1.693 1.477 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 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 0.745656D-30 -30.127462 -69.371044 Total V=0 0.864698D+13 12.936864 29.788231 Vib (Bot) 0.256020D-42 -42.591726 -98.071073 Vib (Bot) 1 0.660570D+00 -0.180081 -0.414652 Vib (Bot) 2 0.660378D+00 -0.180207 -0.414943 Vib (Bot) 3 0.439268D+00 -0.357270 -0.822645 Vib (Bot) 4 0.306006D+00 -0.514270 -1.184151 Vib (Bot) 5 0.305953D+00 -0.514346 -1.184325 Vib (V=0) 0.296893D+01 0.472600 1.088202 Vib (V=0) 1 0.132846D+01 0.123350 0.284024 Vib (V=0) 2 0.132831D+01 0.123300 0.283908 Vib (V=0) 3 0.116555D+01 0.066531 0.153193 Vib (V=0) 4 0.108621D+01 0.035913 0.082693 Vib (V=0) 5 0.108618D+01 0.035902 0.082667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101486D+06 5.006405 11.527675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000003898 0.000010043 0.000000373 2 1 -0.000000364 0.000000035 -0.000000161 3 5 -0.000003903 -0.000005876 0.000007214 4 1 -0.000000486 -0.000000441 -0.000002470 5 5 0.000006871 -0.000002032 0.000002534 6 1 0.000000921 0.000000781 -0.000000183 7 7 0.000003831 -0.000006878 -0.000001382 8 1 0.000000052 -0.000000624 0.000000952 9 7 -0.000005215 0.000001349 -0.000003923 10 1 -0.000001011 -0.000001081 0.000000762 11 7 -0.000005416 0.000003862 -0.000004339 12 1 0.000000821 0.000000862 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010043 RMS 0.000003579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008355 RMS 0.000002486 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 0.01065 0.01066 0.01225 0.01226 Eigenvalues --- 0.01419 0.02986 0.02986 0.03414 0.08789 Eigenvalues --- 0.09156 0.09157 0.10671 0.11339 0.11339 Eigenvalues --- 0.15829 0.15830 0.16569 0.24422 0.24422 Eigenvalues --- 0.24769 0.26588 0.33639 0.33644 0.38186 Eigenvalues --- 0.38189 0.41651 0.47385 0.47387 0.47425 Angle between quadratic step and forces= 56.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002228 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 (Linear) (Quad) (Total) R1 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R2 2.70341 0.00000 0.00000 -0.00001 -0.00001 2.70341 R3 2.70341 0.00000 0.00000 0.00001 0.00001 2.70342 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 2.70340 0.00001 0.00000 0.00001 0.00001 2.70341 R6 2.70341 0.00000 0.00000 -0.00001 -0.00001 2.70340 R7 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R8 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70339 R9 2.70341 -0.00001 0.00000 -0.00002 -0.00002 2.70339 R10 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R11 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R12 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A1 2.11940 0.00000 0.00000 0.00002 0.00002 2.11942 A2 2.11941 0.00001 0.00000 0.00003 0.00003 2.11944 A3 2.04438 -0.00001 0.00000 -0.00005 -0.00005 2.04433 A4 2.11941 0.00000 0.00000 -0.00001 -0.00001 2.11940 A5 2.11941 0.00000 0.00000 0.00001 0.00001 2.11943 A6 2.04436 0.00000 0.00000 -0.00001 -0.00001 2.04436 A7 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11943 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A9 2.04432 0.00000 0.00000 0.00002 0.00002 2.04434 A10 2.14445 0.00000 0.00000 0.00002 0.00002 2.14447 A11 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A12 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A13 2.14440 0.00000 0.00000 0.00003 0.00003 2.14444 A14 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A15 2.06940 0.00000 0.00000 -0.00003 -0.00003 2.06937 A16 2.14446 0.00000 0.00000 -0.00002 -0.00002 2.14444 A17 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A18 2.06937 0.00000 0.00000 0.00002 0.00002 2.06939 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D3 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D4 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D5 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D14 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D15 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D20 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D21 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D24 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.057972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4306 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4306 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1951 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4306 -DE/DX = 0.0 ! ! R9 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4329 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.433 -DE/DX = 0.0 ! ! A3 A(7,1,9) 117.1341 -DE/DX = 0.0 ! ! A4 A(4,3,9) 121.4332 -DE/DX = 0.0 ! ! A5 A(4,3,11) 121.4335 -DE/DX = 0.0 ! ! A6 A(9,3,11) 117.1333 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.4351 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4341 -DE/DX = 0.0 ! ! A9 A(7,5,11) 117.1307 -DE/DX = 0.0 ! ! A10 A(1,7,5) 122.8678 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.5656 -DE/DX = 0.0 ! ! A12 A(5,7,8) 118.5666 -DE/DX = 0.0 ! ! A13 A(1,9,3) 122.8653 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.5667 -DE/DX = 0.0 ! ! A15 A(3,9,10) 118.568 -DE/DX = 0.0 ! ! A16 A(3,11,5) 122.8688 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.565 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.5662 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 179.9981 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.0021 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) -0.0025 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) 180.0015 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) -0.0011 -DE/DX = 0.0 ! ! D7 D(7,1,9,3) 0.0023 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 179.9994 -DE/DX = 0.0 ! ! D9 D(4,3,9,1) 180.0017 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) 0.0045 -DE/DX = 0.0 ! ! D11 D(11,3,9,1) -0.0021 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 180.0007 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) 179.9983 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -0.0045 -DE/DX = 0.0 ! ! D15 D(9,3,11,5) 0.0021 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) 179.9993 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -179.9981 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) -0.0021 -DE/DX = 0.0 ! ! D19 D(11,5,7,1) 0.0025 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 179.9985 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) 179.9983 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 0.0011 -DE/DX = 0.0 ! ! D23 D(7,5,11,3) -0.0023 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 14:43:41 2012.