Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69668/Gau-24490.inp -scrdir=/home/scan-user-1/run/69668/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24491. 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-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3659475.cx1b/rwf ----------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-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; 1/14=-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; ------------------- C6H5BH optimization ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -0.56796 2.62452 -0.00168 H -1.15778 3.64653 -0.00293 B -0.56818 0.20833 0. H -1.15841 -0.81345 0.00058 N -1.26556 1.41631 -0.00068 H -1.84273 1.41719 0.81594 N 0.82686 2.62459 -0.0012 H 1.10333 3.13212 0.81488 N 1.52452 1.41608 0. H 2.10264 1.58173 -0.79895 N 0.82698 0.20833 0. H 1.27562 -0.19927 0.79535 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(1,5) 1.3951 estimate D2E/DX2 ! ! R3 R(1,7) 1.3948 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,5) 1.3948 estimate D2E/DX2 ! ! R6 R(3,11) 1.3952 estimate D2E/DX2 ! ! R7 R(5,6) 1.0 estimate D2E/DX2 ! ! R8 R(7,8) 1.0 estimate D2E/DX2 ! ! R9 R(7,9) 1.3954 estimate D2E/DX2 ! ! R10 R(9,10) 1.0 estimate D2E/DX2 ! ! R11 R(9,11) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0088 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9865 estimate D2E/DX2 ! ! A3 A(5,1,7) 120.0047 estimate D2E/DX2 ! ! A4 A(4,3,5) 119.989 estimate D2E/DX2 ! ! A5 A(4,3,11) 120.0125 estimate D2E/DX2 ! ! A6 A(5,3,11) 119.9985 estimate D2E/DX2 ! ! A7 A(1,5,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,6) 106.7632 estimate D2E/DX2 ! ! A9 A(3,5,6) 106.7941 estimate D2E/DX2 ! ! A10 A(1,7,8) 106.0679 estimate D2E/DX2 ! ! A11 A(1,7,9) 119.994 estimate D2E/DX2 ! ! A12 A(8,7,9) 107.4949 estimate D2E/DX2 ! ! A13 A(7,9,10) 98.331 estimate D2E/DX2 ! ! A14 A(7,9,11) 119.9942 estimate D2E/DX2 ! ! A15 A(10,9,11) 115.6317 estimate D2E/DX2 ! ! A16 A(3,11,9) 120.0086 estimate D2E/DX2 ! ! A17 A(3,11,12) 116.6563 estimate D2E/DX2 ! ! A18 A(9,11,12) 97.3879 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 179.9624 estimate D2E/DX2 ! ! D2 D(2,1,5,6) -58.5478 estimate D2E/DX2 ! ! D3 D(7,1,5,3) -0.0376 estimate D2E/DX2 ! ! D4 D(7,1,5,6) 121.4522 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 58.1784 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -179.9869 estimate D2E/DX2 ! ! D7 D(5,1,7,8) -121.8216 estimate D2E/DX2 ! ! D8 D(5,1,7,9) 0.0131 estimate D2E/DX2 ! ! D9 D(4,3,5,1) -179.9851 estimate D2E/DX2 ! ! D10 D(4,3,5,6) 58.5403 estimate D2E/DX2 ! ! D11 D(11,3,5,1) 0.0149 estimate D2E/DX2 ! ! D12 D(11,3,5,6) -121.4597 estimate D2E/DX2 ! ! D13 D(4,3,11,9) -179.9677 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -62.8334 estimate D2E/DX2 ! ! D15 D(5,3,11,9) 0.0323 estimate D2E/DX2 ! ! D16 D(5,3,11,12) 117.1666 estimate D2E/DX2 ! ! D17 D(1,7,9,10) 126.1434 estimate D2E/DX2 ! ! D18 D(1,7,9,11) 0.0341 estimate D2E/DX2 ! ! D19 D(8,7,9,10) -112.7246 estimate D2E/DX2 ! ! D20 D(8,7,9,11) 121.1661 estimate D2E/DX2 ! ! D21 D(7,9,11,3) -0.0568 estimate D2E/DX2 ! ! D22 D(7,9,11,12) -126.7344 estimate D2E/DX2 ! ! D23 D(10,9,11,3) -117.6056 estimate D2E/DX2 ! ! D24 D(10,9,11,12) 115.7169 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 -0.567963 2.624515 -0.001678 2 1 0 -1.157779 3.646531 -0.002926 3 5 0 -0.568182 0.208333 0.000000 4 1 0 -1.158406 -0.813447 0.000577 5 7 0 -1.265564 1.416309 -0.000682 6 1 0 -1.842731 1.417191 0.815944 7 7 0 0.826862 2.624593 -0.001199 8 1 0 1.103330 3.132122 0.814877 9 7 0 1.524516 1.416084 0.000000 10 1 0 2.102643 1.581735 -0.798955 11 7 0 0.826978 0.208333 0.000000 12 1 0 1.275615 -0.199269 0.795352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416183 3.488386 0.000000 4 H 3.488297 4.459979 1.180000 0.000000 5 N 1.395138 2.232825 1.394829 2.232330 0.000000 6 H 1.936794 2.471773 1.936898 2.471613 1.000000 7 N 1.394825 2.232299 2.790065 3.970065 2.416236 8 H 1.928120 2.458868 3.465042 4.620178 3.036578 9 N 2.416356 3.488496 2.416205 3.488392 2.790080 10 H 2.975765 3.940482 3.107711 4.124389 3.465462 11 N 2.789946 3.969946 1.395160 2.232887 2.416183 12 H 3.465227 4.620480 2.048978 2.633123 3.114700 6 7 8 9 10 6 H 0.000000 7 N 3.041754 0.000000 8 H 3.408850 1.000000 0.000000 9 N 3.464696 1.395427 1.945818 0.000000 10 H 4.266257 1.830734 2.450874 1.000000 0.000000 11 N 3.042112 2.416260 3.047775 1.394712 2.037617 12 H 3.512470 2.968177 3.335900 1.817664 2.529380 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.652198 1.257275 -0.060295 2 1 0 -1.159589 2.322455 -0.078903 3 5 0 -0.842247 -1.151421 -0.061240 4 1 0 -1.510631 -2.123687 -0.080250 5 7 0 -1.442230 0.107594 -0.082449 6 1 0 -2.042820 0.154931 0.715706 7 7 0 0.737624 1.147804 -0.016144 8 1 0 1.027423 1.633177 0.808737 9 7 0 1.337820 -0.111763 0.005590 10 1 0 1.951894 0.006867 -0.774693 11 7 0 0.547917 -1.260997 -0.017558 12 1 0 0.938039 -1.701478 0.791009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5402195 5.3345270 2.7947910 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.6573746327 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) (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) 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=27634608. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.343432623 A.U. after 13 cycles Convg = 0.2935D-08 -V/T = 2.0063 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36514 -14.34366 -14.33735 -14.29564 -6.74513 Alpha occ. eigenvalues -- -6.74038 -1.02068 -0.87989 -0.87171 -0.72024 Alpha occ. eigenvalues -- -0.55946 -0.54749 -0.50062 -0.48577 -0.45164 Alpha occ. eigenvalues -- -0.44313 -0.38163 -0.35590 -0.33848 -0.27412 Alpha occ. eigenvalues -- -0.25898 -0.20579 Alpha virt. eigenvalues -- 0.00151 0.04876 0.09178 0.11156 0.12156 Alpha virt. eigenvalues -- 0.12439 0.18121 0.19056 0.20326 0.25431 Alpha virt. eigenvalues -- 0.28228 0.30402 0.32440 0.36832 0.44790 Alpha virt. eigenvalues -- 0.45209 0.48011 0.51038 0.56106 0.65461 Alpha virt. eigenvalues -- 0.66950 0.68010 0.69727 0.73374 0.74391 Alpha virt. eigenvalues -- 0.78663 0.80769 0.83902 0.85521 0.86224 Alpha virt. eigenvalues -- 0.87889 0.88678 0.89234 0.90750 0.92253 Alpha virt. eigenvalues -- 0.96049 0.96928 0.98274 1.05767 1.09043 Alpha virt. eigenvalues -- 1.10290 1.14256 1.23720 1.26999 1.33296 Alpha virt. eigenvalues -- 1.34158 1.36456 1.56215 1.60709 1.64982 Alpha virt. eigenvalues -- 1.67824 1.69862 1.70845 1.74443 1.79749 Alpha virt. eigenvalues -- 1.82526 1.96486 1.98555 2.01062 2.04603 Alpha virt. eigenvalues -- 2.08385 2.13151 2.17245 2.19598 2.23184 Alpha virt. eigenvalues -- 2.24893 2.29272 2.32369 2.38741 2.42445 Alpha virt. eigenvalues -- 2.47926 2.52317 2.54381 2.56233 2.63016 Alpha virt. eigenvalues -- 2.65840 2.69307 2.71491 2.72383 2.77850 Alpha virt. eigenvalues -- 2.80260 2.82614 2.85932 2.97737 3.00916 Alpha virt. eigenvalues -- 3.09976 3.24256 3.37120 3.38075 3.38914 Alpha virt. eigenvalues -- 3.41450 3.50418 3.58880 3.70466 3.93017 Alpha virt. eigenvalues -- 4.16091 4.18829 4.33264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.569862 0.400685 -0.005431 0.004090 0.451633 -0.032057 2 H 0.400685 0.759602 0.004045 -0.000105 -0.038893 -0.004117 3 B -0.005431 0.004045 3.546477 0.400528 0.454959 -0.031399 4 H 0.004090 -0.000105 0.400528 0.759315 -0.039216 -0.004340 5 N 0.451633 -0.038893 0.454959 -0.039216 6.331376 0.361560 6 H -0.032057 -0.004117 -0.031399 -0.004340 0.361560 0.461004 7 N 0.448278 -0.042721 -0.010759 -0.000192 -0.045208 0.001856 8 H -0.036021 -0.001010 -0.000044 0.000022 -0.000638 -0.000804 9 N -0.052366 0.002291 -0.051750 0.002335 -0.012993 0.000220 10 H 0.001592 -0.000244 0.001477 -0.000111 -0.000752 -0.000059 11 N -0.011966 -0.000166 0.444810 -0.042011 -0.043873 0.001644 12 H 0.000011 0.000018 -0.031003 -0.000879 0.000252 -0.000566 7 8 9 10 11 12 1 B 0.448278 -0.036021 -0.052366 0.001592 -0.011966 0.000011 2 H -0.042721 -0.001010 0.002291 -0.000244 -0.000166 0.000018 3 B -0.010759 -0.000044 -0.051750 0.001477 0.444810 -0.031003 4 H -0.000192 0.000022 0.002335 -0.000111 -0.042011 -0.000879 5 N -0.045208 -0.000638 -0.012993 -0.000752 -0.043873 0.000252 6 H 0.001856 -0.000804 0.000220 -0.000059 0.001644 -0.000566 7 N 6.594774 0.347809 0.209825 -0.086997 -0.055971 0.005956 8 H 0.347809 0.473842 -0.057388 0.006210 0.005741 -0.000074 9 N 0.209825 -0.057388 6.750003 0.379537 0.206209 -0.069156 10 H -0.086997 0.006210 0.379537 0.480745 -0.057792 0.004112 11 N -0.055971 0.005741 0.206209 -0.057792 6.537825 0.363896 12 H 0.005956 -0.000074 -0.069156 0.004112 0.363896 0.450120 Mulliken atomic charges: 1 1 B 0.261690 2 H -0.079385 3 B 0.278092 4 H -0.079437 5 N -0.418205 6 H 0.247058 7 N -0.366650 8 H 0.262355 9 N -0.306766 10 H 0.272282 11 N -0.348346 12 H 0.277313 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.182305 3 B 0.198654 5 N -0.171147 7 N -0.104295 9 N -0.034484 11 N -0.071033 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 455.1086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6398 Y= 0.0055 Z= 1.9371 Tot= 2.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7058 YY= -38.0729 ZZ= -32.7955 XY= -0.1145 XZ= -2.4806 YZ= 0.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1811 YY= -2.5482 ZZ= 2.7293 XY= -0.1145 XZ= -2.4806 YZ= 0.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1587 YYY= -1.5780 ZZZ= 2.9025 XYY= 8.3721 XXY= 0.4485 XXZ= 3.5007 XZZ= 3.3623 YZZ= -0.0608 YYZ= 7.9545 XYZ= -0.3289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.5426 YYYY= -317.0428 ZZZZ= -38.9515 XXXY= -1.8482 XXXZ= -22.1584 YYYX= -1.9226 YYYZ= -1.2410 ZZZX= -2.6545 ZZZY= 0.0255 XXYY= -100.1780 XXZZ= -47.5371 YYZZ= -52.5870 XXYZ= 1.4911 YYXZ= 8.5768 ZZXY= -0.3548 N-N= 2.256573746327D+02 E-N=-1.086123543102D+03 KE= 2.706353916538D+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 -0.005443971 0.023141781 -0.008513921 2 1 -0.001020766 0.009825787 0.010250278 3 5 -0.004407780 -0.026458733 -0.003304898 4 1 -0.000913721 -0.009555037 0.010490770 5 7 -0.024794795 -0.000600869 -0.001597941 6 1 -0.034736853 -0.000499208 -0.003914311 7 7 -0.009381668 0.014131043 0.006358728 8 1 0.011118384 0.021101985 0.007061470 9 7 0.040295390 0.028403350 0.000223814 10 1 0.009503234 -0.024769193 -0.017140037 11 7 0.023386660 -0.000359990 -0.002020919 12 1 -0.003604113 -0.034360916 0.002106967 ------------------------------------------------------------------- Cartesian Forces: Max 0.040295390 RMS 0.016446150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045289808 RMS 0.017153875 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 --- 0.01488 0.02028 0.02287 0.02287 0.02288 Eigenvalues --- 0.03391 0.03808 0.04087 0.04370 0.10461 Eigenvalues --- 0.12023 0.12171 0.13124 0.16000 0.16000 Eigenvalues --- 0.22614 0.22685 0.23334 0.26185 0.26185 Eigenvalues --- 0.42662 0.42955 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 0.47688 0.47688 0.47688 0.47688 RFO step: Lambda=-5.46470283D-02 EMin= 1.48758105D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.08292624 RMS(Int)= 0.00455745 Iteration 2 RMS(Cart)= 0.00412484 RMS(Int)= 0.00128243 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00128241 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00901 0.00000 0.02473 0.02473 2.25461 R2 2.63643 0.04521 0.00000 0.07622 0.07615 2.71258 R3 2.63584 0.03556 0.00000 0.06002 0.06000 2.69584 R4 2.22988 0.00874 0.00000 0.02398 0.02398 2.25385 R5 2.63584 0.04494 0.00000 0.07511 0.07502 2.71086 R6 2.63647 0.03576 0.00000 0.05929 0.05929 2.69576 R7 1.88973 0.01685 0.00000 0.02754 0.02754 1.91727 R8 1.88973 0.01955 0.00000 0.03194 0.03194 1.92167 R9 2.63697 0.04529 0.00000 0.07591 0.07597 2.71294 R10 1.88973 0.01509 0.00000 0.02465 0.02465 1.91438 R11 2.63562 0.03953 0.00000 0.06553 0.06565 2.70128 R12 1.88973 0.01407 0.00000 0.02299 0.02299 1.91271 A1 2.09455 0.00125 0.00000 0.00968 0.00953 2.10408 A2 2.09416 -0.00772 0.00000 -0.02662 -0.02675 2.06741 A3 2.09448 0.00647 0.00000 0.01694 0.01695 2.11142 A4 2.09420 -0.00047 0.00000 0.00585 0.00575 2.09995 A5 2.09461 -0.00938 0.00000 -0.03019 -0.03031 2.06430 A6 2.09437 0.00985 0.00000 0.02434 0.02444 2.11881 A7 2.09440 -0.01542 0.00000 -0.04195 -0.04218 2.05221 A8 1.86337 0.01164 0.00000 0.06486 0.06428 1.92765 A9 1.86391 0.00933 0.00000 0.05712 0.05695 1.92086 A10 1.85123 0.00555 0.00000 0.04569 0.04456 1.89580 A11 2.09429 0.00567 0.00000 0.02105 0.02012 2.11441 A12 1.87614 0.00071 0.00000 0.02853 0.02597 1.90211 A13 1.71620 0.02479 0.00000 0.10973 0.10771 1.82391 A14 2.09429 -0.01010 0.00000 -0.03682 -0.03643 2.05787 A15 2.01815 -0.02009 0.00000 -0.10319 -0.10150 1.91665 A16 2.09455 0.00353 0.00000 0.01649 0.01545 2.11000 A17 2.03604 -0.01166 0.00000 -0.02715 -0.03236 2.00367 A18 1.69974 0.02039 0.00000 0.12422 0.12365 1.82339 D1 3.14094 0.00025 0.00000 0.02244 0.02201 -3.12024 D2 -1.02185 0.01201 0.00000 0.12601 0.12558 -0.89627 D3 -0.00066 0.00341 0.00000 0.04736 0.04751 0.04686 D4 2.11974 0.01517 0.00000 0.15093 0.15109 2.27083 D5 1.01540 -0.00861 0.00000 -0.08298 -0.08412 0.93129 D6 -3.14136 0.00106 0.00000 0.00940 0.00966 -3.13170 D7 -2.12619 -0.01177 0.00000 -0.10790 -0.10910 -2.23528 D8 0.00023 -0.00210 0.00000 -0.01552 -0.01531 -0.01509 D9 -3.14133 0.00132 0.00000 -0.01243 -0.01322 3.12863 D10 1.02172 -0.01157 0.00000 -0.11981 -0.12032 0.90140 D11 0.00026 -0.00014 0.00000 -0.02989 -0.03026 -0.03000 D12 -2.11987 -0.01304 0.00000 -0.13728 -0.13736 -2.25724 D13 -3.14103 -0.00591 0.00000 -0.03688 -0.03662 3.10554 D14 -1.09665 0.01591 0.00000 0.13157 0.12997 -0.96668 D15 0.00056 -0.00445 0.00000 -0.01941 -0.01991 -0.01935 D16 2.04494 0.01738 0.00000 0.14904 0.14668 2.19162 D17 2.20162 -0.01436 0.00000 -0.10023 -0.10269 2.09893 D18 0.00060 -0.00249 0.00000 -0.03379 -0.03488 -0.03429 D19 -1.96742 -0.00215 0.00000 0.00163 0.00052 -1.96690 D20 2.11475 0.00973 0.00000 0.06807 0.06833 2.18307 D21 -0.00099 0.00576 0.00000 0.05126 0.05216 0.05117 D22 -2.21193 0.00216 0.00000 -0.02472 -0.02759 -2.23952 D23 -2.05260 -0.00306 0.00000 0.01845 0.01853 -2.03408 D24 2.01964 -0.00667 0.00000 -0.05753 -0.06122 1.95842 Item Value Threshold Converged? Maximum Force 0.045290 0.000450 NO RMS Force 0.017154 0.000300 NO Maximum Displacement 0.333346 0.001800 NO RMS Displacement 0.081896 0.001200 NO Predicted change in Energy=-3.365101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.591204 2.653538 0.034326 2 1 0 -1.168819 3.697430 0.044551 3 5 0 -0.561341 0.199105 0.022573 4 1 0 -1.117024 -0.856191 0.014043 5 7 0 -1.319426 1.416853 0.006403 6 1 0 -2.019130 1.400914 0.740924 7 7 0 0.835236 2.666139 0.019298 8 1 0 1.163030 3.241048 0.791389 9 7 0 1.588390 1.444189 -0.005641 10 1 0 2.133175 1.499320 -0.857952 11 7 0 0.865129 0.211680 0.028317 12 1 0 1.291304 -0.310993 0.783078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193086 0.000000 3 B 2.454643 3.550745 0.000000 4 H 3.548957 4.554018 1.192689 0.000000 5 N 1.435436 2.285863 1.434526 2.282050 0.000000 6 H 2.026652 2.545967 2.021267 2.537060 1.014574 7 N 1.426575 2.253982 2.834907 4.027177 2.490673 8 H 1.998912 2.490697 3.580217 4.752924 3.179069 9 N 2.492941 3.561154 2.484427 3.551254 2.907970 10 H 3.090408 4.068091 3.118701 4.107627 3.560107 11 N 2.843170 4.035798 1.426537 2.251552 2.495036 12 H 3.590670 4.760786 2.066606 2.586252 3.225614 6 7 8 9 10 6 H 0.000000 7 N 3.204519 0.000000 8 H 3.676245 1.016904 0.000000 9 N 3.684214 1.435627 2.011191 0.000000 10 H 4.450586 1.953377 2.587494 1.013046 0.000000 11 N 3.200162 2.454658 3.138167 1.429454 2.012816 12 H 3.727113 3.107197 3.554366 1.947050 2.584368 11 12 11 N 0.000000 12 H 1.012164 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.817210 1.193977 -0.042429 2 1 0 -1.427600 2.219044 -0.053168 3 5 0 -0.709237 -1.258275 -0.051160 4 1 0 -1.230585 -2.330642 -0.078190 5 7 0 -1.504485 -0.065149 -0.094704 6 1 0 -2.228497 -0.103465 0.615014 7 7 0 0.607773 1.251765 -0.007776 8 1 0 0.890098 1.836539 0.774801 9 7 0 1.399661 0.054295 -0.005485 10 1 0 1.971787 0.126912 -0.838348 11 7 0 0.715053 -1.200518 0.004254 12 1 0 1.131014 -1.709654 0.773821 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3421041 4.9839828 2.6443832 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8957895993 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) (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) 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=27634608. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.375660654 A.U. after 13 cycles Convg = 0.4616D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000383694 0.001415315 -0.005174286 2 1 0.001216240 0.002518393 0.009606634 3 5 0.000457274 -0.006216350 -0.001679703 4 1 0.000854116 -0.002748305 0.009782200 5 7 0.007150041 0.000619579 0.007860903 6 1 -0.017667484 -0.000220463 -0.016308060 7 7 -0.008785990 -0.006155514 0.005711996 8 1 0.006360344 0.005902469 -0.005568919 9 7 0.015542552 0.012575901 0.005963900 10 1 -0.003819088 -0.007098556 -0.005751177 11 7 0.000614908 0.012804676 0.000667174 12 1 -0.001539219 -0.013397144 -0.005110660 ------------------------------------------------------------------- Cartesian Forces: Max 0.017667484 RMS 0.007685189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011445181 RMS 0.005211643 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-02 DEPred=-3.37D-02 R= 9.58D-01 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 5.0454D-01 1.4898D+00 Trust test= 9.58D-01 RLast= 4.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01492 0.02033 0.02114 0.02288 0.02291 Eigenvalues --- 0.03344 0.03415 0.03999 0.04116 0.10913 Eigenvalues --- 0.12150 0.12843 0.13629 0.15926 0.15998 Eigenvalues --- 0.22267 0.22594 0.23147 0.26184 0.26229 Eigenvalues --- 0.42602 0.43017 0.46327 0.46454 0.46462 Eigenvalues --- 0.47435 0.47655 0.47688 0.47688 0.52049 RFO step: Lambda=-2.25321176D-02 EMin= 1.49194460D-02 Quartic linear search produced a step of 0.70903. Iteration 1 RMS(Cart)= 0.09771335 RMS(Int)= 0.03245549 Iteration 2 RMS(Cart)= 0.02615929 RMS(Int)= 0.00386734 Iteration 3 RMS(Cart)= 0.00127664 RMS(Int)= 0.00360709 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00360709 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00360709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25461 0.00170 0.01753 -0.00768 0.00985 2.26446 R2 2.71258 0.00736 0.05399 -0.02851 0.02493 2.73751 R3 2.69584 0.00461 0.04254 -0.02569 0.01675 2.71259 R4 2.25385 0.00196 0.01700 -0.00570 0.01130 2.26515 R5 2.71086 0.00756 0.05319 -0.02725 0.02497 2.73583 R6 2.69576 0.00380 0.04204 -0.02797 0.01413 2.70989 R7 1.91727 0.00038 0.01953 -0.01739 0.00214 1.91940 R8 1.92167 0.00116 0.02265 -0.01794 0.00471 1.92638 R9 2.71294 0.00234 0.05386 -0.04303 0.01146 2.72440 R10 1.91438 0.00240 0.01748 -0.00915 0.00833 1.92271 R11 2.70128 0.00570 0.04655 -0.02537 0.02213 2.72341 R12 1.91271 0.00246 0.01630 -0.00784 0.00846 1.92118 A1 2.10408 0.00133 0.00676 0.01170 0.01840 2.12248 A2 2.06741 -0.00403 -0.01897 -0.00847 -0.02735 2.04006 A3 2.11142 0.00267 0.01202 -0.00343 0.00799 2.11941 A4 2.09995 0.00165 0.00408 0.01610 0.02004 2.11999 A5 2.06430 -0.00317 -0.02149 0.00020 -0.02154 2.04276 A6 2.11881 0.00150 0.01733 -0.01660 0.00065 2.11946 A7 2.05221 -0.00634 -0.02991 -0.00206 -0.03700 2.01522 A8 1.92765 0.00606 0.04557 0.04661 0.08790 2.01554 A9 1.92086 0.00540 0.04038 0.04839 0.08502 2.00588 A10 1.89580 0.00536 0.03160 0.06264 0.09066 1.98646 A11 2.11441 0.00369 0.01427 0.01823 0.02897 2.14338 A12 1.90211 -0.00274 0.01841 -0.00616 0.00349 1.90561 A13 1.82391 0.00580 0.07637 -0.05521 0.01115 1.83506 A14 2.05787 -0.00613 -0.02583 -0.02944 -0.05392 2.00394 A15 1.91665 -0.00650 -0.07197 -0.02929 -0.10088 1.81578 A16 2.11000 0.00443 0.01096 0.02898 0.03603 2.14602 A17 2.00367 -0.00378 -0.02295 0.02721 -0.00828 1.99539 A18 1.82339 0.00597 0.08767 0.01723 0.10000 1.92339 D1 -3.12024 0.00242 0.01561 0.10219 0.11585 -3.00439 D2 -0.89627 0.01031 0.08904 0.21328 0.30185 -0.59442 D3 0.04686 0.00356 0.03369 0.11191 0.14533 0.19218 D4 2.27083 0.01145 0.10712 0.22300 0.33133 2.60216 D5 0.93129 -0.00535 -0.05964 -0.10699 -0.17071 0.76058 D6 -3.13170 -0.00068 0.00685 -0.03638 -0.02799 3.12350 D7 -2.23528 -0.00639 -0.07735 -0.11623 -0.19823 -2.43352 D8 -0.01509 -0.00172 -0.01086 -0.04562 -0.05551 -0.07059 D9 3.12863 -0.00169 -0.00938 -0.09822 -0.10813 3.02050 D10 0.90140 -0.00990 -0.08531 -0.20818 -0.29494 0.60646 D11 -0.03000 -0.00273 -0.02146 -0.11886 -0.13998 -0.16999 D12 -2.25724 -0.01094 -0.09740 -0.22881 -0.32679 -2.58403 D13 3.10554 -0.00102 -0.02596 0.03859 0.01362 3.11916 D14 -0.96668 0.00863 0.09215 0.12457 0.21368 -0.75300 D15 -0.01935 -0.00005 -0.01412 0.05865 0.04374 0.02439 D16 2.19162 0.00961 0.10400 0.14463 0.24380 2.43542 D17 2.09893 -0.00889 -0.07281 -0.11728 -0.19375 1.90518 D18 -0.03429 -0.00109 -0.02473 -0.01682 -0.04499 -0.07927 D19 -1.96690 -0.00055 0.00037 -0.01549 -0.01770 -1.98460 D20 2.18307 0.00725 0.04844 0.08498 0.13107 2.31414 D21 0.05117 0.00196 0.03698 0.01084 0.05092 0.10209 D22 -2.23952 -0.00249 -0.01956 -0.07146 -0.09516 -2.33468 D23 -2.03408 0.00385 0.01314 0.12948 0.14046 -1.89362 D24 1.95842 -0.00060 -0.04341 0.04718 -0.00562 1.95280 Item Value Threshold Converged? Maximum Force 0.011445 0.000450 NO RMS Force 0.005212 0.000300 NO Maximum Displacement 0.503288 0.001800 NO RMS Displacement 0.117827 0.001200 NO Predicted change in Energy=-1.834637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.591159 2.652776 0.098557 2 1 0 -1.145575 3.712702 0.170002 3 5 0 -0.544632 0.204221 0.083800 4 1 0 -1.060260 -0.877059 0.125831 5 7 0 -1.333217 1.414086 -0.017710 6 1 0 -2.221278 1.388835 0.474596 7 7 0 0.843796 2.671632 0.066352 8 1 0 1.262130 3.316082 0.736318 9 7 0 1.639535 1.471083 0.003505 10 1 0 2.033640 1.462266 -0.934480 11 7 0 0.888844 0.243178 0.078786 12 1 0 1.327498 -0.396773 0.735754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198300 0.000000 3 B 2.449042 3.560618 0.000000 4 H 3.560974 4.590766 1.198668 0.000000 5 N 1.448627 2.313888 1.447738 2.311808 0.000000 6 H 2.096721 2.578812 2.089779 2.569801 1.015705 7 N 1.435440 2.247702 2.831282 4.027676 2.515526 8 H 2.069153 2.505007 3.657027 4.832041 3.304841 9 N 2.526149 3.579024 2.526257 3.580172 2.973374 10 H 3.061707 4.048672 3.044185 4.021060 3.489773 11 N 2.827890 4.023031 1.434014 2.248589 2.513542 12 H 3.658827 4.829487 2.071499 2.510790 3.305499 6 7 8 9 10 6 H 0.000000 7 N 3.347672 0.000000 8 H 3.989600 1.019398 0.000000 9 N 3.890318 1.441690 2.020760 0.000000 10 H 4.482769 1.969762 2.612169 1.017454 0.000000 11 N 3.337972 2.428904 3.164559 1.441165 1.955362 12 H 3.981258 3.177606 3.713431 2.030380 2.596988 11 12 11 N 0.000000 12 H 1.016642 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.762286 1.228342 0.005350 2 1 0 -1.292908 2.301307 0.061119 3 5 0 -0.773816 -1.220651 -0.004878 4 1 0 -1.315996 -2.289262 0.025394 5 7 0 -1.530461 0.007445 -0.128214 6 1 0 -2.431180 0.004317 0.341203 7 7 0 0.673064 1.212962 0.009909 8 1 0 1.089369 1.848588 0.689499 9 7 0 1.441288 -0.006315 -0.030889 10 1 0 1.858946 -0.026362 -0.958452 11 7 0 0.659841 -1.215847 0.026796 12 1 0 1.066148 -1.864765 0.695662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3687037 4.8228898 2.5993039 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2925254038 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.397756762 A.U. after 12 cycles Convg = 0.4796D-08 -V/T = 2.0098 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 -0.000143451 -0.001140067 -0.005498868 2 1 0.000756471 -0.001404446 0.007485877 3 5 0.000806259 0.000081328 -0.004689987 4 1 0.000692902 0.001318902 0.007913802 5 7 0.018749162 0.001048679 0.011185089 6 1 -0.003725895 0.000466934 -0.015578306 7 7 -0.011248211 -0.006807330 0.009043003 8 1 0.000658032 0.000044576 -0.007452554 9 7 0.006351186 -0.001560165 -0.001703470 10 1 -0.000870044 0.001750166 -0.001331478 11 7 -0.014274820 0.006356694 0.006438841 12 1 0.002248408 -0.000155272 -0.005811949 ------------------------------------------------------------------- Cartesian Forces: Max 0.018749162 RMS 0.006663618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008611854 RMS 0.003780668 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= -2.21D-02 DEPred=-1.83D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 8.85D-01 DXNew= 8.4853D-01 2.6549D+00 Trust test= 1.20D+00 RLast= 8.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01198 0.01554 0.02032 0.02290 0.02316 Eigenvalues --- 0.02873 0.02967 0.03246 0.04797 0.10829 Eigenvalues --- 0.12751 0.13477 0.14652 0.15911 0.15985 Eigenvalues --- 0.22271 0.22348 0.23136 0.26185 0.26289 Eigenvalues --- 0.42300 0.43672 0.46289 0.46413 0.46665 Eigenvalues --- 0.47454 0.47642 0.47688 0.47742 0.56339 RFO step: Lambda=-1.04052865D-02 EMin= 1.19806584D-02 Quartic linear search produced a step of 0.87433. Iteration 1 RMS(Cart)= 0.10512875 RMS(Int)= 0.05677552 Iteration 2 RMS(Cart)= 0.04285565 RMS(Int)= 0.00642557 Iteration 3 RMS(Cart)= 0.00321923 RMS(Int)= 0.00530708 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00530708 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00530708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26446 -0.00115 0.00862 -0.00911 -0.00049 2.26396 R2 2.73751 -0.00812 0.02179 -0.03468 -0.01355 2.72396 R3 2.71259 -0.00849 0.01465 -0.03239 -0.01734 2.69525 R4 2.26515 -0.00121 0.00988 -0.01044 -0.00056 2.26459 R5 2.73583 -0.00663 0.02183 -0.02945 -0.00967 2.72616 R6 2.70989 -0.00861 0.01235 -0.03096 -0.01898 2.69091 R7 1.91940 -0.00431 0.00187 -0.01279 -0.01093 1.90848 R8 1.92638 -0.00460 0.00412 -0.01468 -0.01056 1.91582 R9 2.72440 -0.00236 0.01002 -0.00382 0.00746 2.73186 R10 1.92271 0.00087 0.00728 0.00165 0.00893 1.93164 R11 2.72341 -0.00171 0.01935 -0.00818 0.01257 2.73598 R12 1.92118 -0.00269 0.00740 -0.01116 -0.00376 1.91742 A1 2.12248 0.00149 0.01609 0.00999 0.02681 2.14929 A2 2.04006 0.00068 -0.02391 0.02279 -0.00034 2.03972 A3 2.11941 -0.00214 0.00699 -0.03097 -0.02590 2.09351 A4 2.11999 0.00177 0.01752 0.00978 0.02852 2.14851 A5 2.04276 0.00077 -0.01883 0.01813 0.00038 2.04314 A6 2.11946 -0.00253 0.00057 -0.02656 -0.02862 2.09084 A7 2.01522 0.00287 -0.03235 0.03280 -0.01379 2.00143 A8 2.01554 -0.00034 0.07685 -0.00760 0.06067 2.07621 A9 2.00588 0.00051 0.07434 0.00311 0.06949 2.07537 A10 1.98646 0.00169 0.07927 0.01700 0.08698 2.07343 A11 2.14338 0.00342 0.02533 0.01614 0.03100 2.17437 A12 1.90561 -0.00164 0.00305 0.01732 0.00590 1.91150 A13 1.83506 -0.00028 0.00975 0.00126 0.00079 1.83585 A14 2.00394 -0.00566 -0.04715 -0.02052 -0.06619 1.93775 A15 1.81578 0.00240 -0.08820 0.06991 -0.01965 1.79613 A16 2.14602 0.00335 0.03150 0.00994 0.03204 2.17807 A17 1.99539 0.00259 -0.00724 0.05814 0.03659 2.03198 A18 1.92339 -0.00316 0.08743 -0.04078 0.03697 1.96036 D1 -3.00439 0.00347 0.10129 0.10767 0.20773 -2.79666 D2 -0.59442 0.00748 0.26392 0.14419 0.40822 -0.18620 D3 0.19218 0.00278 0.12706 0.06652 0.19323 0.38541 D4 2.60216 0.00678 0.28969 0.10304 0.39371 2.99587 D5 0.76058 -0.00380 -0.14926 -0.08320 -0.23809 0.52249 D6 3.12350 0.00004 -0.02447 -0.00900 -0.02899 3.09451 D7 -2.43352 -0.00310 -0.17332 -0.04420 -0.22358 -2.65710 D8 -0.07059 0.00073 -0.04853 0.03000 -0.01448 -0.08507 D9 3.02050 -0.00375 -0.09454 -0.11936 -0.21448 2.80602 D10 0.60646 -0.00737 -0.25787 -0.15107 -0.41117 0.19529 D11 -0.16999 -0.00337 -0.12239 -0.08514 -0.20668 -0.37667 D12 -2.58403 -0.00699 -0.28572 -0.11685 -0.40337 -2.98740 D13 3.11916 0.00084 0.01191 0.04005 0.05106 -3.11297 D14 -0.75300 0.00355 0.18682 0.06480 0.24949 -0.50351 D15 0.02439 0.00044 0.03825 0.00744 0.04289 0.06728 D16 2.43542 0.00315 0.21316 0.03218 0.24132 2.67674 D17 1.90518 -0.00285 -0.16940 -0.02330 -0.19334 1.71183 D18 -0.07927 -0.00276 -0.03933 -0.09839 -0.13978 -0.21905 D19 -1.98460 0.00198 -0.01547 0.04788 0.02963 -1.95497 D20 2.31414 0.00207 0.11460 -0.02721 0.08319 2.39733 D21 0.10209 0.00221 0.04452 0.08042 0.12613 0.22822 D22 -2.33468 -0.00235 -0.08320 0.02181 -0.06526 -2.39994 D23 -1.89362 0.00379 0.12281 0.04544 0.16554 -1.72808 D24 1.95280 -0.00077 -0.00492 -0.01317 -0.02585 1.92695 Item Value Threshold Converged? Maximum Force 0.008612 0.000450 NO RMS Force 0.003781 0.000300 NO Maximum Displacement 0.744085 0.001800 NO RMS Displacement 0.142662 0.001200 NO Predicted change in Energy=-1.355296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.588576 2.641482 0.169295 2 1 0 -1.134235 3.690178 0.363686 3 5 0 -0.536236 0.214088 0.158707 4 1 0 -1.037460 -0.860154 0.334396 5 7 0 -1.304012 1.413514 -0.071627 6 1 0 -2.302108 1.391121 0.080843 7 7 0 0.837218 2.653413 0.134657 8 1 0 1.333511 3.341106 0.690161 9 7 0 1.663802 1.479128 -0.031705 10 1 0 1.906072 1.460683 -1.024587 11 7 0 0.886464 0.268993 0.134130 12 1 0 1.374881 -0.430522 0.683355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198038 0.000000 3 B 2.427981 3.533104 0.000000 4 H 3.534148 4.551455 1.198369 0.000000 5 N 1.441457 2.324117 1.442621 2.324966 0.000000 6 H 2.123068 2.594145 2.123623 2.594583 1.009923 7 N 1.426264 2.239188 2.799511 3.987414 2.482895 8 H 2.110733 2.513604 3.681934 4.837216 3.354469 9 N 2.542572 3.588048 2.544945 3.592086 2.968807 10 H 3.007142 4.017638 2.986478 3.987167 3.348879 11 N 2.793864 3.980003 1.423970 2.239769 2.480009 12 H 3.681933 4.835083 2.084022 2.475025 3.338703 6 7 8 9 10 6 H 0.000000 7 N 3.384028 0.000000 8 H 4.170304 1.013811 0.000000 9 N 3.968482 1.445636 2.024141 0.000000 10 H 4.351505 1.977094 2.608481 1.022178 0.000000 11 N 3.380680 2.384928 3.153870 1.447819 1.949962 12 H 4.147488 3.178177 3.771862 2.059502 2.603053 11 12 11 N 0.000000 12 H 1.014654 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.755928 1.222838 0.064356 2 1 0 -1.269017 2.289869 0.247333 3 5 0 -0.784982 -1.204967 0.061178 4 1 0 -1.324675 -2.261219 0.231914 5 7 0 -1.508367 0.018782 -0.184403 6 1 0 -2.508903 0.030370 -0.047517 7 7 0 0.669828 1.186832 0.052011 8 1 0 1.180236 1.859289 0.613347 9 7 0 1.458995 -0.015047 -0.098202 10 1 0 1.715925 -0.044822 -1.087115 11 7 0 0.638968 -1.197887 0.058728 12 1 0 1.095015 -1.911607 0.617429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4501407 4.8172986 2.6329621 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9741130075 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.412058526 A.U. after 13 cycles Convg = 0.4656D-08 -V/T = 2.0098 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 0.001462132 0.001446788 -0.007387355 2 1 -0.000137921 -0.002228291 0.003342883 3 5 0.000698741 0.000625460 -0.008294040 4 1 -0.000082992 0.002266030 0.003606054 5 7 0.012685650 0.000202618 0.007948861 6 1 0.000585833 0.000186709 -0.004760262 7 7 -0.002414108 -0.004034952 0.007330187 8 1 -0.000941717 -0.000385711 -0.002945605 9 7 -0.007936179 -0.005365235 -0.005376696 10 1 -0.000115579 0.003219108 0.000896992 11 7 -0.007591306 0.000040142 0.008600912 12 1 0.003787446 0.004027333 -0.002961932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685650 RMS 0.004709098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008160516 RMS 0.002962210 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= -1.43D-02 DEPred=-1.36D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2843D+00 Trust test= 1.06D+00 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01021 0.01660 0.02012 0.02289 0.02392 Eigenvalues --- 0.02435 0.02562 0.02814 0.05365 0.10530 Eigenvalues --- 0.13845 0.14415 0.15428 0.15966 0.15991 Eigenvalues --- 0.21851 0.22122 0.23309 0.26185 0.26276 Eigenvalues --- 0.41801 0.43441 0.46113 0.46336 0.46570 Eigenvalues --- 0.47521 0.47655 0.47690 0.47718 0.54809 RFO step: Lambda=-3.25808573D-03 EMin= 1.02113734D-02 Quartic linear search produced a step of 0.42064. Iteration 1 RMS(Cart)= 0.07887415 RMS(Int)= 0.00720748 Iteration 2 RMS(Cart)= 0.00545124 RMS(Int)= 0.00236907 Iteration 3 RMS(Cart)= 0.00004611 RMS(Int)= 0.00236854 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00236854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26396 -0.00135 -0.00021 -0.00439 -0.00459 2.25937 R2 2.72396 -0.00572 -0.00570 -0.00697 -0.01259 2.71137 R3 2.69525 -0.00816 -0.00729 -0.01527 -0.02240 2.67285 R4 2.26459 -0.00147 -0.00024 -0.00495 -0.00518 2.25941 R5 2.72616 -0.00543 -0.00407 -0.00760 -0.01186 2.71429 R6 2.69091 -0.00720 -0.00798 -0.01234 -0.02048 2.67043 R7 1.90848 -0.00130 -0.00460 0.00064 -0.00395 1.90453 R8 1.91582 -0.00234 -0.00444 -0.00201 -0.00645 1.90937 R9 2.73186 -0.00472 0.00314 -0.01123 -0.00800 2.72385 R10 1.93164 -0.00096 0.00376 -0.00304 0.00072 1.93236 R11 2.73598 -0.00558 0.00529 -0.01454 -0.00923 2.72675 R12 1.91742 -0.00256 -0.00158 -0.00454 -0.00612 1.91130 A1 2.14929 0.00047 0.01128 -0.00017 0.01093 2.16022 A2 2.03972 0.00235 -0.00014 0.01633 0.01598 2.05570 A3 2.09351 -0.00276 -0.01090 -0.01388 -0.02675 2.06676 A4 2.14851 0.00059 0.01200 0.00004 0.01215 2.16066 A5 2.04314 0.00215 0.00016 0.01429 0.01455 2.05770 A6 2.09084 -0.00269 -0.01204 -0.01201 -0.02643 2.06442 A7 2.00143 0.00470 -0.00580 0.02473 0.01391 2.01534 A8 2.07621 -0.00231 0.02552 -0.01079 0.01124 2.08746 A9 2.07537 -0.00182 0.02923 -0.01011 0.01585 2.09123 A10 2.07343 0.00099 0.03659 0.01719 0.04870 2.12214 A11 2.17437 -0.00127 0.01304 -0.01496 -0.00941 2.16497 A12 1.91150 0.00117 0.00248 0.02361 0.01955 1.93106 A13 1.83585 -0.00226 0.00033 0.00086 0.00074 1.83658 A14 1.93775 0.00300 -0.02784 0.01863 -0.01133 1.92642 A15 1.79613 0.00249 -0.00826 0.03416 0.02613 1.82226 A16 2.17807 -0.00167 0.01348 -0.01795 -0.01100 2.16707 A17 2.03198 0.00652 0.01539 0.05848 0.06980 2.10178 A18 1.96036 -0.00424 0.01555 -0.01837 -0.00776 1.95260 D1 -2.79666 0.00249 0.08738 0.05474 0.14137 -2.65529 D2 -0.18620 0.00307 0.17171 0.05916 0.23098 0.04478 D3 0.38541 0.00058 0.08128 -0.01477 0.06583 0.45124 D4 2.99587 0.00116 0.16561 -0.01035 0.15543 -3.13188 D5 0.52249 -0.00187 -0.10015 -0.05850 -0.16074 0.36175 D6 3.09451 0.00040 -0.01219 0.00408 -0.00670 3.08781 D7 -2.65710 -0.00011 -0.09405 0.00642 -0.08981 -2.74690 D8 -0.08507 0.00216 -0.00609 0.06900 0.06423 -0.02084 D9 2.80602 -0.00279 -0.09022 -0.05941 -0.14886 2.65716 D10 0.19529 -0.00321 -0.17295 -0.06360 -0.23718 -0.04189 D11 -0.37667 -0.00118 -0.08694 0.00998 -0.07604 -0.45270 D12 -2.98740 -0.00160 -0.16967 0.00579 -0.16435 3.13144 D13 -3.11297 0.00058 0.02148 0.00562 0.02582 -3.08715 D14 -0.50351 0.00092 0.10494 0.05078 0.15715 -0.34636 D15 0.06728 -0.00091 0.01804 -0.05937 -0.04268 0.02461 D16 2.67674 -0.00057 0.10151 -0.01421 0.08865 2.76539 D17 1.71183 -0.00002 -0.08133 -0.05426 -0.13478 1.57705 D18 -0.21905 -0.00305 -0.05880 -0.10229 -0.16038 -0.37944 D19 -1.95497 0.00210 0.01246 0.00299 0.01416 -1.94081 D20 2.39733 -0.00092 0.03499 -0.04504 -0.01144 2.38589 D21 0.22822 0.00238 0.05306 0.09758 0.14949 0.37771 D22 -2.39994 -0.00075 -0.02745 0.03369 0.00705 -2.39288 D23 -1.72808 0.00249 0.06963 0.07174 0.14009 -1.58799 D24 1.92695 -0.00064 -0.01087 0.00785 -0.00235 1.92460 Item Value Threshold Converged? Maximum Force 0.008161 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.389954 0.001800 NO RMS Displacement 0.081497 0.001200 NO Predicted change in Energy=-3.460528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.580593 2.640516 0.184482 2 1 0 -1.137270 3.660211 0.466988 3 5 0 -0.532478 0.213194 0.178930 4 1 0 -1.048510 -0.829487 0.454702 5 7 0 -1.264132 1.414417 -0.112320 6 1 0 -2.271722 1.396746 -0.125512 7 7 0 0.833815 2.639645 0.184495 8 1 0 1.363514 3.333700 0.693031 9 7 0 1.640024 1.472685 -0.072153 10 1 0 1.795511 1.470620 -1.082819 11 7 0 0.879429 0.271973 0.176548 12 1 0 1.421731 -0.421191 0.674940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195607 0.000000 3 B 2.427806 3.511507 0.000000 4 H 3.511821 4.490592 1.195626 0.000000 5 N 1.434794 2.322775 1.436343 2.324460 0.000000 6 H 2.122022 2.600253 2.125665 2.605573 1.007832 7 N 1.414409 2.237529 2.784681 3.956139 2.447583 8 H 2.125719 2.532118 3.687363 4.817342 3.352128 9 N 2.522069 3.576214 2.523713 3.578517 2.905018 10 H 2.936083 3.974597 2.931325 3.967735 3.210365 11 N 2.782396 3.953680 1.413132 2.237752 2.446115 12 H 3.691057 4.821781 2.113623 2.513424 3.347103 6 7 8 9 10 6 H 0.000000 7 N 3.359355 0.000000 8 H 4.199613 1.010397 0.000000 9 N 3.912847 1.441400 2.031093 0.000000 10 H 4.179029 1.974225 2.609854 1.022560 0.000000 11 N 3.359480 2.368124 3.142493 1.442937 1.965189 12 H 4.193711 3.155138 3.755386 2.047576 2.609287 11 12 11 N 0.000000 12 H 1.011416 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.760038 1.217345 0.082399 2 1 0 -1.293046 2.251298 0.358659 3 5 0 -0.771678 -1.210432 0.084288 4 1 0 -1.314801 -2.239241 0.360134 5 7 0 -1.471849 0.007525 -0.214748 6 1 0 -2.479476 0.014613 -0.233738 7 7 0 0.653897 1.181669 0.090628 8 1 0 1.197602 1.864049 0.600181 9 7 0 1.432583 -0.005563 -0.157890 10 1 0 1.593763 -0.014580 -1.167627 11 7 0 0.641239 -1.186421 0.089931 12 1 0 1.163442 -1.891176 0.593506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4484840 4.9301609 2.6923587 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.3216068710 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.416074745 A.U. after 11 cycles Convg = 0.7919D-08 -V/T = 2.0095 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 0.000865268 0.002360657 -0.002872790 2 1 -0.000828925 -0.000753527 -0.000053943 3 5 0.000162842 -0.000882473 -0.003810341 4 1 -0.000787372 0.000757092 0.000000779 5 7 0.003715496 -0.000196239 0.001628035 6 1 -0.000325430 -0.000139890 0.000201891 7 7 0.003034908 -0.002213771 0.004045165 8 1 -0.000154488 -0.000254593 -0.000197671 9 7 -0.007797963 -0.002443787 -0.004233176 10 1 -0.000887568 0.001077535 0.000681195 11 7 0.001359787 0.000300737 0.005145409 12 1 0.001643443 0.002388259 -0.000534554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007797963 RMS 0.002379485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004380321 RMS 0.001510324 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.02D-03 DEPred=-3.46D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.21D-01 DXNew= 2.4000D+00 1.8623D+00 Trust test= 1.16D+00 RLast= 6.21D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00841 0.01918 0.01987 0.02214 0.02289 Eigenvalues --- 0.02417 0.02490 0.02714 0.05274 0.10589 Eigenvalues --- 0.14361 0.14784 0.15127 0.15984 0.15993 Eigenvalues --- 0.21331 0.21596 0.22727 0.26185 0.26282 Eigenvalues --- 0.41524 0.43244 0.45826 0.46356 0.46700 Eigenvalues --- 0.47394 0.47647 0.47686 0.47719 0.53800 RFO step: Lambda=-1.22707770D-03 EMin= 8.41423807D-03 Quartic linear search produced a step of 0.41988. Iteration 1 RMS(Cart)= 0.05094950 RMS(Int)= 0.00229129 Iteration 2 RMS(Cart)= 0.00215556 RMS(Int)= 0.00149819 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00149819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25937 -0.00027 -0.00193 -0.00028 -0.00221 2.25716 R2 2.71137 -0.00025 -0.00529 0.00323 -0.00187 2.70950 R3 2.67285 -0.00166 -0.00941 -0.00079 -0.01024 2.66261 R4 2.25941 -0.00032 -0.00218 -0.00042 -0.00259 2.25681 R5 2.71429 -0.00073 -0.00498 0.00156 -0.00310 2.71120 R6 2.67043 -0.00116 -0.00860 0.00000 -0.00858 2.66185 R7 1.90453 0.00033 -0.00166 0.00136 -0.00030 1.90423 R8 1.90937 -0.00036 -0.00271 -0.00009 -0.00280 1.90658 R9 2.72385 -0.00358 -0.00336 -0.01043 -0.01398 2.70987 R10 1.93236 -0.00081 0.00030 -0.00217 -0.00187 1.93049 R11 2.72675 -0.00438 -0.00387 -0.01228 -0.01645 2.71031 R12 1.91130 -0.00102 -0.00257 -0.00181 -0.00437 1.90692 A1 2.16022 -0.00040 0.00459 -0.00536 -0.00059 2.15963 A2 2.05570 0.00206 0.00671 0.01323 0.01995 2.07565 A3 2.06676 -0.00168 -0.01123 -0.00806 -0.02105 2.04571 A4 2.16066 -0.00045 0.00510 -0.00581 -0.00058 2.16008 A5 2.05770 0.00189 0.00611 0.01237 0.01840 2.07610 A6 2.06442 -0.00145 -0.01110 -0.00688 -0.01968 2.04474 A7 2.01534 0.00230 0.00584 0.01070 0.01652 2.03186 A8 2.08746 -0.00104 0.00472 -0.00574 -0.00178 2.08567 A9 2.09123 -0.00120 0.00666 -0.00854 -0.00269 2.08854 A10 2.12214 0.00119 0.02045 0.01468 0.03350 2.15564 A11 2.16497 -0.00186 -0.00395 -0.01487 -0.02321 2.14176 A12 1.93106 0.00094 0.00821 0.01301 0.01886 1.94991 A13 1.83658 -0.00113 0.00031 -0.00004 0.00170 1.83828 A14 1.92642 0.00418 -0.00476 0.00896 -0.00011 1.92631 A15 1.82226 0.00044 0.01097 0.00830 0.02032 1.84258 A16 2.16707 -0.00201 -0.00462 -0.01545 -0.02432 2.14275 A17 2.10178 0.00378 0.02931 0.02908 0.05764 2.15942 A18 1.95260 -0.00154 -0.00326 -0.00087 -0.00630 1.94630 D1 -2.65529 0.00032 0.05936 -0.00320 0.05445 -2.60084 D2 0.04478 0.00018 0.09698 -0.01358 0.08319 0.12797 D3 0.45124 -0.00018 0.02764 -0.00918 0.01739 0.46863 D4 -3.13188 -0.00031 0.06526 -0.01956 0.04613 -3.08575 D5 0.36175 -0.00039 -0.06749 0.00091 -0.06770 0.29405 D6 3.08781 0.00063 -0.00281 0.04324 0.03951 3.12732 D7 -2.74690 0.00012 -0.03771 0.00688 -0.03212 -2.77902 D8 -0.02084 0.00114 0.02697 0.04920 0.07509 0.05425 D9 2.65716 -0.00045 -0.06251 0.00063 -0.05991 2.59725 D10 -0.04189 -0.00036 -0.09959 0.01026 -0.08896 -0.13085 D11 -0.45270 0.00003 -0.03193 0.01246 -0.01830 -0.47101 D12 3.13144 0.00012 -0.06901 0.02209 -0.04735 3.08408 D13 -3.08715 -0.00045 0.01084 -0.04515 -0.03392 -3.12107 D14 -0.34636 -0.00002 0.06598 -0.00516 0.06289 -0.28348 D15 0.02461 -0.00093 -0.01792 -0.05658 -0.07375 -0.04914 D16 2.76539 -0.00050 0.03722 -0.01660 0.02305 2.78844 D17 1.57705 -0.00049 -0.05659 -0.07093 -0.12692 1.45014 D18 -0.37944 -0.00228 -0.06734 -0.08449 -0.15129 -0.53073 D19 -1.94081 0.00058 0.00595 -0.03140 -0.02650 -1.96731 D20 2.38589 -0.00121 -0.00480 -0.04496 -0.05088 2.33501 D21 0.37771 0.00215 0.06277 0.08835 0.15044 0.52815 D22 -2.39288 0.00065 0.00296 0.04487 0.05036 -2.34253 D23 -1.58799 0.00141 0.05882 0.08029 0.13802 -1.44997 D24 1.92460 -0.00008 -0.00099 0.03681 0.03794 1.96254 Item Value Threshold Converged? Maximum Force 0.004380 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.215032 0.001800 NO RMS Displacement 0.051299 0.001200 NO Predicted change in Energy=-1.049385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.569367 2.645193 0.189111 2 1 0 -1.143596 3.646755 0.495397 3 5 0 -0.525228 0.207454 0.183059 4 1 0 -1.062490 -0.814726 0.487591 5 7 0 -1.231139 1.415268 -0.135135 6 1 0 -2.235259 1.398955 -0.218094 7 7 0 0.839076 2.628986 0.224991 8 1 0 1.391599 3.313995 0.718342 9 7 0 1.609514 1.466652 -0.109320 10 1 0 1.681722 1.474482 -1.128306 11 7 0 0.881381 0.274567 0.215922 12 1 0 1.463108 -0.394551 0.697752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194436 0.000000 3 B 2.438146 3.508379 0.000000 4 H 3.507605 4.462225 1.194253 0.000000 5 N 1.433803 2.320511 1.434703 2.321444 0.000000 6 H 2.119934 2.598732 2.122452 2.602644 1.007673 7 N 1.408993 2.244985 2.779730 3.942596 2.426642 8 H 2.138403 2.566641 3.689356 4.808548 3.348483 9 N 2.495104 3.563446 2.495633 3.563789 2.841235 10 H 2.858942 3.916325 2.862807 3.922026 3.078092 11 N 2.779434 3.943385 1.408592 2.244771 2.426351 12 H 3.691844 4.813315 2.140280 2.568922 3.350838 6 7 8 9 10 6 H 0.000000 7 N 3.340783 0.000000 8 H 4.206945 1.008918 0.000000 9 N 3.846907 1.434002 2.035974 0.000000 10 H 4.022055 1.968336 2.622611 1.021572 0.000000 11 N 3.341565 2.354816 3.122638 1.434234 1.971622 12 H 4.211099 3.123250 3.709292 2.033931 2.622130 11 12 11 N 0.000000 12 H 1.009101 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.761732 1.216974 0.090611 2 1 0 -1.319060 2.228381 0.395766 3 5 0 -0.755819 -1.221164 0.092240 4 1 0 -1.307903 -2.233825 0.402015 5 7 0 -1.443889 -0.003440 -0.227262 6 1 0 -2.448441 -0.004267 -0.306506 7 7 0 0.646407 1.178797 0.121408 8 1 0 1.211416 1.856613 0.610535 9 7 0 1.397297 0.003474 -0.211969 10 1 0 1.465851 0.006952 -1.231232 11 7 0 0.651780 -1.176012 0.119759 12 1 0 1.224729 -1.852644 0.601614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4261307 5.0381038 2.7436184 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3999330479 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) (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) 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=27634910. 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) = -272.417419834 A.U. after 11 cycles Convg = 0.4306D-08 -V/T = 2.0093 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 -0.000321810 0.001628158 0.000086168 2 1 -0.000778825 0.000082343 -0.001002525 3 5 -0.000583024 -0.001217620 -0.000023912 4 1 -0.000799926 -0.000179995 -0.001116688 5 7 -0.000702142 -0.000230261 -0.002048036 6 1 -0.000797629 -0.000169829 0.001432581 7 7 0.003730476 0.000328244 0.001837248 8 1 0.000369101 -0.000070098 0.000542956 9 7 -0.003285165 0.000281735 -0.002068105 10 1 -0.001216369 -0.000379246 0.000072132 11 7 0.004487042 -0.000107279 0.001711191 12 1 -0.000101730 0.000033849 0.000576990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487042 RMS 0.001429948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002932478 RMS 0.000921342 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 Update second derivatives using D2CorX and points 5 6 DE= -1.35D-03 DEPred=-1.05D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 3.1319D+00 1.1509D+00 Trust test= 1.28D+00 RLast= 3.84D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.01918 0.01942 0.02143 0.02216 Eigenvalues --- 0.02294 0.02501 0.02784 0.05217 0.10695 Eigenvalues --- 0.14454 0.14828 0.15336 0.15963 0.16118 Eigenvalues --- 0.20517 0.21346 0.22052 0.26186 0.26297 Eigenvalues --- 0.41373 0.42366 0.45549 0.46292 0.46651 Eigenvalues --- 0.47584 0.47636 0.47685 0.47736 0.56822 RFO step: Lambda=-5.03136020D-04 EMin= 6.85843340D-03 Quartic linear search produced a step of 0.38994. Iteration 1 RMS(Cart)= 0.03188543 RMS(Int)= 0.00114745 Iteration 2 RMS(Cart)= 0.00098036 RMS(Int)= 0.00083254 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00083254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25716 0.00019 -0.00086 0.00038 -0.00048 2.25667 R2 2.70950 0.00196 -0.00073 0.00458 0.00392 2.71341 R3 2.66261 0.00199 -0.00399 0.00469 0.00069 2.66331 R4 2.25681 0.00023 -0.00101 0.00064 -0.00037 2.25644 R5 2.71120 0.00146 -0.00121 0.00357 0.00248 2.71368 R6 2.66185 0.00206 -0.00335 0.00479 0.00144 2.66329 R7 1.90423 0.00068 -0.00012 0.00113 0.00101 1.90524 R8 1.90658 0.00042 -0.00109 0.00055 -0.00054 1.90604 R9 2.70987 -0.00070 -0.00545 -0.00294 -0.00844 2.70143 R10 1.93049 -0.00016 -0.00073 -0.00066 -0.00139 1.92910 R11 2.71031 -0.00085 -0.00641 -0.00300 -0.00954 2.70077 R12 1.90692 0.00019 -0.00171 0.00037 -0.00134 1.90559 A1 2.15963 -0.00062 -0.00023 -0.00455 -0.00433 2.15529 A2 2.07565 0.00111 0.00778 0.00812 0.01622 2.09187 A3 2.04571 -0.00047 -0.00821 -0.00273 -0.01193 2.03378 A4 2.16008 -0.00070 -0.00023 -0.00486 -0.00465 2.15542 A5 2.07610 0.00105 0.00718 0.00798 0.01544 2.09154 A6 2.04474 -0.00033 -0.00767 -0.00221 -0.01088 2.03385 A7 2.03186 0.00071 0.00644 0.00328 0.01000 2.04186 A8 2.08567 -0.00024 -0.00070 -0.00485 -0.00557 2.08010 A9 2.08854 -0.00053 -0.00105 -0.00694 -0.00805 2.08049 A10 2.15564 0.00113 0.01306 0.00821 0.02103 2.17667 A11 2.14176 -0.00155 -0.00905 -0.01125 -0.02225 2.11951 A12 1.94991 0.00048 0.00735 0.00596 0.01269 1.96261 A13 1.83828 -0.00026 0.00066 -0.00273 -0.00113 1.83715 A14 1.92631 0.00293 -0.00004 0.00621 0.00318 1.92950 A15 1.84258 -0.00080 0.00792 -0.00518 0.00353 1.84612 A16 2.14275 -0.00160 -0.00948 -0.01166 -0.02316 2.11959 A17 2.15942 0.00074 0.02248 0.00560 0.02812 2.18754 A18 1.94630 0.00091 -0.00246 0.00884 0.00582 1.95212 D1 -2.60084 -0.00054 0.02123 -0.01467 0.00537 -2.59547 D2 0.12797 -0.00080 0.03244 -0.03787 -0.00560 0.12237 D3 0.46863 -0.00013 0.00678 -0.00059 0.00542 0.47405 D4 -3.08575 -0.00040 0.01799 -0.02379 -0.00555 -3.09130 D5 0.29405 0.00012 -0.02640 0.01750 -0.00946 0.28459 D6 3.12732 0.00041 0.01541 0.03072 0.04525 -3.11061 D7 -2.77902 -0.00020 -0.01253 0.00465 -0.00867 -2.78769 D8 0.05425 0.00009 0.02928 0.01787 0.04604 0.10029 D9 2.59725 0.00059 -0.02336 0.01750 -0.00456 2.59269 D10 -0.13085 0.00078 -0.03469 0.04021 0.00579 -0.12505 D11 -0.47101 0.00022 -0.00714 0.00261 -0.00370 -0.47471 D12 3.08408 0.00041 -0.01846 0.02532 0.00665 3.09073 D13 -3.12107 -0.00057 -0.01322 -0.03579 -0.04828 3.11384 D14 -0.28348 -0.00019 0.02452 -0.02244 0.00301 -0.28047 D15 -0.04914 -0.00030 -0.02876 -0.02218 -0.04993 -0.09907 D16 2.78844 0.00009 0.00899 -0.00884 0.00136 2.78980 D17 1.45014 -0.00082 -0.04949 -0.04218 -0.09139 1.35875 D18 -0.53073 -0.00111 -0.05899 -0.03759 -0.09637 -0.62710 D19 -1.96731 -0.00041 -0.01033 -0.02957 -0.04058 -2.00789 D20 2.33501 -0.00069 -0.01984 -0.02498 -0.04557 2.28945 D21 0.52815 0.00123 0.05866 0.03986 0.09826 0.62641 D22 -2.34253 0.00085 0.01964 0.02798 0.04891 -2.29362 D23 -1.44997 0.00059 0.05382 0.04288 0.09623 -1.35374 D24 1.96254 0.00021 0.01479 0.03099 0.04688 2.00942 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.164117 0.001800 NO RMS Displacement 0.032125 0.001200 NO Predicted change in Energy=-4.074856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.560355 2.650572 0.191617 2 1 0 -1.149950 3.646011 0.487504 3 5 0 -0.517347 0.202406 0.184017 4 1 0 -1.071410 -0.814141 0.476278 5 7 0 -1.210289 1.415815 -0.147060 6 1 0 -2.213769 1.398711 -0.243097 7 7 0 0.847571 2.625451 0.250012 8 1 0 1.414212 3.299967 0.741219 9 7 0 1.589107 1.464606 -0.132255 10 1 0 1.594875 1.473545 -1.153035 11 7 0 0.888879 0.276231 0.241934 12 1 0 1.487799 -0.376145 0.724175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194181 0.000000 3 B 2.448556 3.514357 0.000000 4 H 3.513751 4.460857 1.194056 0.000000 5 N 1.435877 2.319501 1.436016 2.319600 0.000000 6 H 2.118940 2.591494 2.119297 2.592142 1.008210 7 N 1.409360 2.255667 2.781817 3.945184 2.419850 8 H 2.150044 2.599816 3.692734 4.813979 3.350683 9 N 2.476206 3.555989 2.475950 3.555468 2.799860 10 H 2.799732 3.865881 2.804458 3.872627 2.980648 11 N 2.782141 3.946206 1.409353 2.255341 2.420015 12 H 3.693179 4.815752 2.155714 2.608226 3.354079 6 7 8 9 10 6 H 0.000000 7 N 3.334643 0.000000 8 H 4.212587 1.008631 0.000000 9 N 3.805061 1.429534 2.040121 0.000000 10 H 3.916548 1.963134 2.637547 1.020835 0.000000 11 N 3.334912 2.349597 3.109379 1.429186 1.969246 12 H 4.217503 3.105528 3.676888 2.032757 2.637562 11 12 11 N 0.000000 12 H 1.008393 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.758956 1.220692 0.096155 2 1 0 -1.332209 2.224693 0.395207 3 5 0 -0.747811 -1.227839 0.096526 4 1 0 -1.311688 -2.236116 0.398503 5 7 0 -1.428638 -0.006615 -0.230933 6 1 0 -2.433274 -0.010974 -0.315631 7 7 0 0.649094 1.177441 0.138816 8 1 0 1.229945 1.846146 0.621293 9 7 0 1.371144 0.005785 -0.247747 10 1 0 1.365515 0.011272 -1.268552 11 7 0 0.659818 -1.172131 0.138387 12 1 0 1.255622 -1.830649 0.616119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3962625 5.1026888 2.7710337 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.8646905191 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.417908901 A.U. after 10 cycles Convg = 0.7479D-08 -V/T = 2.0093 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 -0.000406953 0.000614957 0.000796108 2 1 -0.000397368 0.000155959 -0.000633610 3 5 -0.000430653 -0.000836007 0.001063493 4 1 -0.000434868 -0.000224590 -0.000735126 5 7 -0.001524976 -0.000108541 -0.002300118 6 1 -0.000553960 -0.000058818 0.001020209 7 7 0.001301754 0.001452049 0.000757350 8 1 0.000459027 -0.000127894 0.000335993 9 7 0.000748484 0.001104365 -0.000819582 10 1 -0.000798489 -0.000726309 -0.000142113 11 7 0.002533845 -0.000568207 0.000109201 12 1 -0.000495843 -0.000676964 0.000548196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533845 RMS 0.000907513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001908476 RMS 0.000637103 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 6 7 DE= -4.89D-04 DEPred=-4.07D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.1319D+00 7.2212D-01 Trust test= 1.20D+00 RLast= 2.41D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00746 0.01524 0.01919 0.02121 0.02168 Eigenvalues --- 0.02294 0.02492 0.02760 0.05372 0.10734 Eigenvalues --- 0.14589 0.14855 0.15433 0.15961 0.16018 Eigenvalues --- 0.20221 0.21144 0.21728 0.26185 0.26281 Eigenvalues --- 0.41329 0.42319 0.45346 0.46297 0.46532 Eigenvalues --- 0.47579 0.47642 0.47687 0.47716 0.55439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.89151855D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36775 -0.36775 Iteration 1 RMS(Cart)= 0.01353552 RMS(Int)= 0.00025823 Iteration 2 RMS(Cart)= 0.00017515 RMS(Int)= 0.00020458 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25667 0.00017 -0.00018 0.00039 0.00022 2.25689 R2 2.71341 0.00156 0.00144 0.00256 0.00405 2.71746 R3 2.66331 0.00191 0.00026 0.00392 0.00419 2.66749 R4 2.25644 0.00021 -0.00014 0.00058 0.00044 2.25688 R5 2.71368 0.00136 0.00091 0.00246 0.00341 2.71709 R6 2.66329 0.00187 0.00053 0.00386 0.00438 2.66767 R7 1.90524 0.00046 0.00037 0.00067 0.00105 1.90629 R8 1.90604 0.00034 -0.00020 0.00051 0.00031 1.90635 R9 2.70143 0.00107 -0.00310 0.00311 -0.00003 2.70140 R10 1.92910 0.00013 -0.00051 0.00022 -0.00030 1.92880 R11 2.70077 0.00119 -0.00351 0.00361 0.00006 2.70083 R12 1.90559 0.00041 -0.00049 0.00091 0.00042 1.90600 A1 2.15529 -0.00050 -0.00159 -0.00273 -0.00422 2.15108 A2 2.09187 0.00030 0.00596 0.00114 0.00718 2.09905 A3 2.03378 0.00023 -0.00439 0.00226 -0.00235 2.03143 A4 2.15542 -0.00054 -0.00171 -0.00284 -0.00444 2.15098 A5 2.09154 0.00033 0.00568 0.00153 0.00730 2.09884 A6 2.03385 0.00023 -0.00400 0.00209 -0.00216 2.03169 A7 2.04186 -0.00013 0.00368 -0.00297 0.00073 2.04259 A8 2.08010 0.00007 -0.00205 -0.00248 -0.00463 2.07547 A9 2.08049 -0.00005 -0.00296 -0.00274 -0.00580 2.07468 A10 2.17667 0.00071 0.00773 0.00118 0.00895 2.18562 A11 2.11951 -0.00060 -0.00818 -0.00078 -0.00939 2.11012 A12 1.96261 -0.00011 0.00467 -0.00216 0.00245 1.96506 A13 1.83715 0.00022 -0.00042 -0.00115 -0.00133 1.83581 A14 1.92950 0.00077 0.00117 0.00091 0.00126 1.93075 A15 1.84612 -0.00082 0.00130 -0.00867 -0.00714 1.83897 A16 2.11959 -0.00058 -0.00852 -0.00072 -0.00969 2.10990 A17 2.18754 -0.00053 0.01034 -0.00711 0.00331 2.19085 A18 1.95212 0.00111 0.00214 0.00602 0.00812 1.96025 D1 -2.59547 -0.00033 0.00198 -0.00775 -0.00606 -2.60152 D2 0.12237 -0.00063 -0.00206 -0.02874 -0.03082 0.09155 D3 0.47405 0.00007 0.00199 0.00302 0.00479 0.47884 D4 -3.09130 -0.00023 -0.00204 -0.01797 -0.01997 -3.11127 D5 0.28459 0.00016 -0.00348 0.01504 0.01146 0.29605 D6 -3.11061 0.00012 0.01664 0.00573 0.02216 -3.08845 D7 -2.78769 -0.00019 -0.00319 0.00486 0.00144 -2.78626 D8 0.10029 -0.00023 0.01693 -0.00446 0.01215 0.11243 D9 2.59269 0.00039 -0.00168 0.01000 0.00862 2.60130 D10 -0.12505 0.00066 0.00213 0.03093 0.03307 -0.09198 D11 -0.47471 0.00004 -0.00136 -0.00241 -0.00353 -0.47824 D12 3.09073 0.00031 0.00245 0.01852 0.02092 3.11166 D13 3.11384 -0.00027 -0.01775 -0.00839 -0.02595 3.08789 D14 -0.28047 -0.00013 0.00111 -0.01695 -0.01572 -0.29619 D15 -0.09907 0.00003 -0.01836 0.00333 -0.01470 -0.11377 D16 2.78980 0.00017 0.00050 -0.00523 -0.00447 2.78533 D17 1.35875 -0.00063 -0.03361 -0.00635 -0.03990 1.31885 D18 -0.62710 -0.00015 -0.03544 0.00392 -0.03147 -0.65856 D19 -2.00789 -0.00054 -0.01492 -0.01419 -0.02930 -2.03719 D20 2.28945 -0.00006 -0.01676 -0.00391 -0.02086 2.26859 D21 0.62641 0.00028 0.03614 -0.00327 0.03281 0.65922 D22 -2.29362 0.00034 0.01799 0.00588 0.02409 -2.26953 D23 -1.35374 0.00010 0.03539 0.00225 0.03756 -1.31618 D24 2.00942 0.00016 0.01724 0.01139 0.02884 2.03826 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.067439 0.001800 NO RMS Displacement 0.013564 0.001200 NO Predicted change in Energy=-1.031065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.556969 2.652942 0.192382 2 1 0 -1.154611 3.647159 0.476454 3 5 0 -0.513058 0.200881 0.183641 4 1 0 -1.074704 -0.816016 0.460775 5 7 0 -1.203640 1.416041 -0.153721 6 1 0 -2.208759 1.397893 -0.237455 7 7 0 0.852840 2.626993 0.258047 8 1 0 1.424720 3.294960 0.752459 9 7 0 1.585082 1.465711 -0.140407 10 1 0 1.559187 1.470386 -1.160747 11 7 0 0.894984 0.276751 0.250490 12 1 0 1.494249 -0.370670 0.739393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194295 0.000000 3 B 2.452470 3.517693 0.000000 4 H 3.517635 4.463918 1.194290 0.000000 5 N 1.438018 2.318925 1.437822 2.318686 0.000000 6 H 2.118566 2.584588 2.117915 2.583602 1.008764 7 N 1.411576 2.262366 2.785181 3.951055 2.421790 8 H 2.157073 2.617856 3.694842 4.819992 3.355559 9 N 2.471567 3.556002 2.471233 3.555581 2.789196 10 H 2.776241 3.844928 2.777269 3.846342 2.941134 11 N 2.785288 3.951146 1.411668 2.262307 2.421899 12 H 3.694449 4.819601 2.159818 2.622114 3.356874 6 7 8 9 10 6 H 0.000000 7 N 3.336105 0.000000 8 H 4.216748 1.008796 0.000000 9 N 3.795688 1.429517 2.041831 0.000000 10 H 3.880096 1.962051 2.647170 1.020679 0.000000 11 N 3.335907 2.350632 3.105186 1.429217 1.964057 12 H 4.218331 3.103077 3.666313 2.038283 2.646552 11 12 11 N 0.000000 12 H 1.008613 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.753750 1.225039 0.099020 2 1 0 -1.330864 2.229862 0.388174 3 5 0 -0.749896 -1.227428 0.098716 4 1 0 -1.323865 -2.234050 0.387852 5 7 0 -1.425516 -0.002327 -0.232942 6 1 0 -2.431924 -0.004347 -0.301804 7 7 0 0.656266 1.176296 0.144022 8 1 0 1.246188 1.836542 0.627484 9 7 0 1.363537 0.001837 -0.260864 10 1 0 1.322647 0.003399 -1.280722 11 7 0 0.660029 -1.174334 0.144550 12 1 0 1.255834 -1.829758 0.626975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3786197 5.1126868 2.7751749 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.8174897021 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.418028745 A.U. after 10 cycles Convg = 0.3413D-08 -V/T = 2.0094 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 0.000130268 -0.000008986 0.000365770 2 1 -0.000054229 0.000036609 -0.000092569 3 5 0.000202502 -0.000236200 0.000563501 4 1 -0.000065448 -0.000043913 -0.000113973 5 7 -0.000629183 0.000011453 -0.000990908 6 1 -0.000117288 0.000024270 0.000298111 7 7 -0.000495827 0.000967336 0.000261912 8 1 0.000195333 -0.000153841 0.000013486 9 7 0.001265856 0.000520229 -0.000309896 10 1 -0.000195459 -0.000234853 -0.000104355 11 7 -0.000017957 -0.000605109 -0.000023509 12 1 -0.000218567 -0.000276995 0.000132431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265856 RMS 0.000407325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001028883 RMS 0.000246019 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 6 7 8 DE= -1.20D-04 DEPred=-1.03D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.1319D+00 3.4734D-01 Trust test= 1.16D+00 RLast= 1.16D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00801 0.01375 0.01918 0.02122 0.02176 Eigenvalues --- 0.02292 0.02496 0.02732 0.05410 0.10703 Eigenvalues --- 0.14523 0.14973 0.15289 0.15798 0.15972 Eigenvalues --- 0.20723 0.21077 0.21615 0.26185 0.26278 Eigenvalues --- 0.41319 0.42640 0.45247 0.46433 0.47099 Eigenvalues --- 0.47369 0.47640 0.47684 0.47746 0.52736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.45750991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41430 -0.61027 0.19597 Iteration 1 RMS(Cart)= 0.00209477 RMS(Int)= 0.00012402 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00012363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25689 0.00004 0.00018 -0.00002 0.00016 2.25705 R2 2.71746 0.00044 0.00091 0.00027 0.00117 2.71863 R3 2.66749 0.00028 0.00160 -0.00071 0.00088 2.66837 R4 2.25688 0.00004 0.00026 -0.00006 0.00020 2.25708 R5 2.71709 0.00050 0.00093 0.00046 0.00138 2.71847 R6 2.66767 0.00024 0.00153 -0.00073 0.00080 2.66847 R7 1.90629 0.00009 0.00024 0.00001 0.00025 1.90654 R8 1.90635 0.00002 0.00023 -0.00019 0.00005 1.90639 R9 2.70140 0.00086 0.00164 0.00094 0.00259 2.70398 R10 1.92880 0.00011 0.00015 0.00012 0.00027 1.92908 R11 2.70083 0.00103 0.00189 0.00126 0.00316 2.70399 R12 1.90600 0.00011 0.00043 -0.00009 0.00034 1.90634 A1 2.15108 -0.00016 -0.00090 -0.00002 -0.00102 2.15006 A2 2.09905 -0.00007 -0.00020 0.00010 -0.00018 2.09887 A3 2.03143 0.00024 0.00136 -0.00012 0.00139 2.03282 A4 2.15098 -0.00016 -0.00093 0.00003 -0.00101 2.14998 A5 2.09884 -0.00003 0.00000 0.00016 0.00006 2.09890 A6 2.03169 0.00019 0.00124 -0.00021 0.00119 2.03289 A7 2.04259 -0.00021 -0.00166 -0.00107 -0.00279 2.03979 A8 2.07547 0.00004 -0.00083 -0.00060 -0.00150 2.07397 A9 2.07468 0.00007 -0.00083 -0.00018 -0.00108 2.07361 A10 2.18562 0.00025 -0.00041 0.00162 0.00118 2.18680 A11 2.11012 -0.00003 0.00047 -0.00056 0.00018 2.11030 A12 1.96506 -0.00022 -0.00147 -0.00086 -0.00230 1.96276 A13 1.83581 0.00014 -0.00033 -0.00008 -0.00055 1.83526 A14 1.93075 -0.00021 -0.00010 -0.00114 -0.00078 1.92997 A15 1.83897 -0.00020 -0.00365 0.00007 -0.00372 1.83526 A16 2.10990 -0.00003 0.00052 -0.00051 0.00029 2.11019 A17 2.19085 -0.00033 -0.00414 0.00038 -0.00381 2.18704 A18 1.96025 0.00035 0.00223 0.00023 0.00247 1.96272 D1 -2.60152 0.00003 -0.00356 0.00431 0.00092 -2.60060 D2 0.09155 -0.00017 -0.01167 -0.00002 -0.01166 0.07989 D3 0.47884 0.00013 0.00092 0.00354 0.00458 0.48341 D4 -3.11127 -0.00007 -0.00719 -0.00079 -0.00800 -3.11928 D5 0.29605 0.00006 0.00660 -0.00155 0.00514 0.30118 D6 -3.08845 0.00000 0.00031 -0.00061 -0.00016 -3.08861 D7 -2.78626 -0.00003 0.00230 -0.00080 0.00163 -2.78463 D8 0.11243 -0.00009 -0.00399 0.00014 -0.00367 0.10877 D9 2.60130 -0.00001 0.00446 -0.00434 -0.00006 2.60124 D10 -0.09198 0.00020 0.01257 0.00010 0.01263 -0.07935 D11 -0.47824 -0.00010 -0.00074 -0.00404 -0.00491 -0.48315 D12 3.11166 0.00011 0.00737 0.00040 0.00778 3.11944 D13 3.08789 -0.00002 -0.00129 0.00125 -0.00018 3.08771 D14 -0.29619 -0.00002 -0.00710 0.00183 -0.00536 -0.30155 D15 -0.11377 0.00006 0.00369 0.00096 0.00447 -0.10930 D16 2.78533 0.00007 -0.00212 0.00154 -0.00071 2.78462 D17 1.31885 -0.00017 0.00138 -0.00350 -0.00216 1.31669 D18 -0.65856 0.00008 0.00585 -0.00302 0.00280 -0.65576 D19 -2.03719 -0.00017 -0.00418 -0.00235 -0.00642 -2.04361 D20 2.26859 0.00009 0.00029 -0.00187 -0.00146 2.26713 D21 0.65922 -0.00006 -0.00566 0.00244 -0.00319 0.65604 D22 -2.26953 0.00002 0.00040 0.00189 0.00216 -2.26737 D23 -1.31618 -0.00001 -0.00330 0.00302 -0.00024 -1.31642 D24 2.03826 0.00006 0.00276 0.00248 0.00511 2.04337 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.008768 0.001800 NO RMS Displacement 0.002096 0.001200 NO Predicted change in Energy=-9.000418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.557135 2.652584 0.192134 2 1 0 -1.155810 3.646439 0.475648 3 5 0 -0.512499 0.201483 0.183603 4 1 0 -1.074612 -0.815612 0.459511 5 7 0 -1.204173 1.415996 -0.156961 6 1 0 -2.210047 1.397736 -0.232815 7 7 0 0.853201 2.628540 0.257210 8 1 0 1.425216 3.294729 0.753910 9 7 0 1.587701 1.466805 -0.140680 10 1 0 1.559302 1.469687 -1.161105 11 7 0 0.896069 0.276446 0.249372 12 1 0 1.492109 -0.371805 0.741483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194379 0.000000 3 B 2.451522 3.516655 0.000000 4 H 3.516768 4.462819 1.194394 0.000000 5 N 1.438637 2.318925 1.438554 2.318813 0.000000 6 H 2.118335 2.582635 2.118040 2.582137 1.008896 7 N 1.412041 2.262733 2.785886 3.952160 2.423755 8 H 2.158160 2.619699 3.694341 4.819825 3.357530 9 N 2.473289 3.557741 2.473265 3.557747 2.792383 10 H 2.776654 3.845653 2.776498 3.845320 2.940745 11 N 2.785877 3.951996 1.412094 2.262815 2.423777 12 H 3.694335 4.819588 2.158319 2.620025 3.357583 6 7 8 9 10 6 H 0.000000 7 N 3.337438 0.000000 8 H 4.217504 1.008820 0.000000 9 N 3.799493 1.430886 2.041568 0.000000 10 H 3.882640 1.962941 2.648781 1.020824 0.000000 11 N 3.337327 2.352498 3.105574 1.430891 1.962943 12 H 4.217403 3.105607 3.667165 2.041528 2.648669 11 12 11 N 0.000000 12 H 1.008794 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.751680 1.226038 0.099746 2 1 0 -1.327526 2.231803 0.388503 3 5 0 -0.752545 -1.225484 0.099661 4 1 0 -1.329167 -2.231016 0.387742 5 7 0 -1.426673 0.000478 -0.235012 6 1 0 -2.433741 0.000629 -0.295714 7 7 0 0.658789 1.176047 0.143767 8 1 0 1.250446 1.833210 0.629357 9 7 0 1.365591 -0.000482 -0.260764 10 1 0 1.321893 -0.000584 -1.280652 11 7 0 0.657999 -1.176451 0.144033 12 1 0 1.249281 -1.833955 0.629564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3757991 5.1041743 2.7723785 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7001153944 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418041407 A.U. after 8 cycles Convg = 0.5474D-08 -V/T = 2.0094 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 0.000132770 -0.000056573 0.000039598 2 1 0.000010619 -0.000004319 0.000020201 3 5 0.000184157 0.000005172 0.000036802 4 1 0.000015113 0.000012653 0.000038965 5 7 -0.000004072 0.000020434 -0.000253591 6 1 0.000003926 0.000017728 0.000078518 7 7 -0.000294151 0.000217993 0.000104021 8 1 0.000020227 -0.000058677 -0.000022308 9 7 0.000277003 0.000005837 -0.000122787 10 1 -0.000046805 0.000001190 0.000018240 11 7 -0.000319534 -0.000203279 0.000074168 12 1 0.000020748 0.000041841 -0.000011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319534 RMS 0.000120900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185412 RMS 0.000055277 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 6 7 8 9 DE= -1.27D-05 DEPred=-9.00D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 2.71D-02 DXNew= 3.1319D+00 8.1332D-02 Trust test= 1.41D+00 RLast= 2.71D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00763 0.01391 0.01916 0.02124 0.02170 Eigenvalues --- 0.02291 0.02298 0.02531 0.05321 0.10695 Eigenvalues --- 0.14300 0.14827 0.14998 0.15976 0.16216 Eigenvalues --- 0.20408 0.21078 0.21363 0.26186 0.26286 Eigenvalues --- 0.41232 0.41445 0.44497 0.45388 0.46532 Eigenvalues --- 0.47551 0.47678 0.47689 0.47755 0.54792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.21540991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85460 -1.17453 0.50306 -0.18312 Iteration 1 RMS(Cart)= 0.00236124 RMS(Int)= 0.00011801 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00011793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25705 0.00000 -0.00002 0.00003 0.00000 2.25705 R2 2.71863 0.00000 0.00042 -0.00011 0.00032 2.71895 R3 2.66837 -0.00016 -0.00046 0.00001 -0.00045 2.66793 R4 2.25708 -0.00001 -0.00004 0.00002 -0.00002 2.25706 R5 2.71847 0.00005 0.00054 -0.00008 0.00047 2.71894 R6 2.66847 -0.00019 -0.00045 -0.00008 -0.00053 2.66794 R7 1.90654 -0.00001 0.00006 -0.00002 0.00005 1.90658 R8 1.90639 -0.00004 -0.00016 0.00003 -0.00013 1.90627 R9 2.70398 0.00017 0.00067 0.00003 0.00070 2.70468 R10 1.92908 -0.00002 0.00007 -0.00012 -0.00004 1.92904 R11 2.70399 0.00017 0.00094 -0.00023 0.00070 2.70469 R12 1.90634 -0.00002 -0.00009 0.00002 -0.00007 1.90628 A1 2.15006 -0.00001 -0.00031 0.00017 -0.00005 2.15001 A2 2.09887 -0.00003 0.00052 -0.00019 0.00040 2.09927 A3 2.03282 0.00004 -0.00024 0.00003 -0.00035 2.03247 A4 2.14998 0.00000 -0.00029 0.00020 0.00001 2.14998 A5 2.09890 -0.00003 0.00055 -0.00027 0.00037 2.09927 A6 2.03289 0.00003 -0.00028 0.00003 -0.00041 2.03248 A7 2.03979 -0.00004 -0.00079 -0.00035 -0.00110 2.03870 A8 2.07397 -0.00002 -0.00082 -0.00027 -0.00106 2.07291 A9 2.07361 0.00001 -0.00054 -0.00018 -0.00069 2.07292 A10 2.18680 0.00006 0.00200 -0.00021 0.00182 2.18861 A11 2.11030 -0.00001 -0.00092 -0.00003 -0.00120 2.10910 A12 1.96276 -0.00005 -0.00042 0.00020 -0.00026 1.96250 A13 1.83526 0.00001 -0.00025 -0.00008 -0.00020 1.83506 A14 1.92997 -0.00007 -0.00049 -0.00016 -0.00111 1.92887 A15 1.83526 0.00001 -0.00024 -0.00059 -0.00071 1.83455 A16 2.11019 0.00000 -0.00089 0.00003 -0.00112 2.10907 A17 2.18704 0.00004 0.00084 0.00037 0.00125 2.18829 A18 1.96272 -0.00005 0.00058 -0.00044 0.00013 1.96285 D1 -2.60060 0.00006 0.00371 0.00068 0.00422 -2.59638 D2 0.07989 -0.00003 -0.00113 -0.00116 -0.00231 0.07758 D3 0.48341 0.00005 0.00337 0.00088 0.00413 0.48755 D4 -3.11928 -0.00003 -0.00147 -0.00096 -0.00240 -3.12168 D5 0.30118 0.00000 -0.00101 -0.00023 -0.00131 0.29988 D6 -3.08861 -0.00001 0.00106 -0.00040 0.00054 -3.08807 D7 -2.78463 0.00000 -0.00066 -0.00043 -0.00121 -2.78584 D8 0.10877 -0.00001 0.00141 -0.00060 0.00063 0.10940 D9 2.60124 -0.00007 -0.00365 -0.00146 -0.00493 2.59631 D10 -0.07935 0.00003 0.00127 0.00040 0.00170 -0.07765 D11 -0.48315 -0.00006 -0.00374 -0.00068 -0.00430 -0.48745 D12 3.11944 0.00004 0.00118 0.00118 0.00234 3.12178 D13 3.08771 0.00002 -0.00069 0.00088 0.00032 3.08804 D14 -0.30155 0.00001 0.00100 0.00062 0.00170 -0.29985 D15 -0.10930 0.00001 -0.00062 0.00013 -0.00031 -0.10961 D16 2.78462 0.00000 0.00107 -0.00012 0.00107 2.78570 D17 1.31669 -0.00003 -0.00582 -0.00075 -0.00652 1.31016 D18 -0.65576 -0.00001 -0.00519 0.00006 -0.00510 -0.66086 D19 -2.04361 -0.00002 -0.00354 -0.00094 -0.00460 -2.04821 D20 2.26713 0.00000 -0.00291 -0.00014 -0.00317 2.26395 D21 0.65604 0.00001 0.00477 0.00020 0.00494 0.66097 D22 -2.26737 0.00001 0.00310 0.00032 0.00354 -2.26382 D23 -1.31642 0.00003 0.00540 0.00067 0.00604 -1.31038 D24 2.04337 0.00003 0.00373 0.00080 0.00464 2.04801 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010122 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy=-6.935921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.556636 2.652320 0.192095 2 1 0 -1.156205 3.645159 0.477286 3 5 0 -0.511880 0.201691 0.183439 4 1 0 -1.074785 -0.814337 0.461603 5 7 0 -1.202707 1.416025 -0.160516 6 1 0 -2.208699 1.397919 -0.235175 7 7 0 0.853405 2.628413 0.258481 8 1 0 1.426317 3.293217 0.755865 9 7 0 1.587285 1.466908 -0.142542 10 1 0 1.553946 1.469541 -1.162796 11 7 0 0.896355 0.276616 0.250303 12 1 0 1.492925 -0.370442 0.743267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194381 0.000000 3 B 2.451053 3.515533 0.000000 4 H 3.515512 4.460267 1.194383 0.000000 5 N 1.438808 2.319050 1.438803 2.319032 0.000000 6 H 2.117875 2.581750 2.117874 2.581731 1.008920 7 N 1.411806 2.262782 2.785429 3.951165 2.423437 8 H 2.158862 2.621238 3.693482 4.818101 3.357882 9 N 2.472566 3.557486 2.472555 3.557483 2.790514 10 H 2.772950 3.842929 2.772621 3.842525 2.933695 11 N 2.785416 3.951153 1.411811 2.262791 2.423446 12 H 3.693451 4.818059 2.158700 2.620976 3.357785 6 7 8 9 10 6 H 0.000000 7 N 3.336809 0.000000 8 H 4.217541 1.008753 0.000000 9 N 3.797741 1.431256 2.041679 0.000000 10 H 3.875965 1.963102 2.650159 1.020802 0.000000 11 N 3.336820 2.352204 3.104244 1.431260 1.962739 12 H 4.217401 3.104374 3.664286 2.041915 2.649969 11 12 11 N 0.000000 12 H 1.008758 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.751809 1.225516 0.100693 2 1 0 -1.328634 2.230116 0.391547 3 5 0 -0.751753 -1.225537 0.100621 4 1 0 -1.328555 -2.230150 0.391485 5 7 0 -1.425757 -0.000019 -0.236987 6 1 0 -2.432968 -0.000038 -0.295686 7 7 0 0.658440 1.176131 0.144902 8 1 0 1.251155 1.832114 0.630657 9 7 0 1.364634 0.000038 -0.263251 10 1 0 1.315179 -0.000295 -1.282854 11 7 0 0.658495 -1.176073 0.144962 12 1 0 1.250943 -1.832172 0.630896 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3750150 5.1061146 2.7745135 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7184019594 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042520 A.U. after 8 cycles Convg = 0.3357D-08 -V/T = 2.0094 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 -0.000005791 -0.000027797 0.000036661 2 1 0.000009865 -0.000004261 0.000007540 3 5 -0.000002687 0.000033446 0.000052107 4 1 0.000010960 0.000002604 0.000004012 5 7 -0.000001916 0.000005180 -0.000066578 6 1 0.000005616 0.000000117 0.000018694 7 7 0.000016330 0.000041476 -0.000088423 8 1 -0.000015767 0.000007821 -0.000018615 9 7 0.000005100 -0.000042166 0.000133391 10 1 -0.000002268 0.000044472 0.000002965 11 7 -0.000032858 -0.000076351 -0.000058657 12 1 0.000013415 0.000015458 -0.000023098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133391 RMS 0.000038910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054311 RMS 0.000017567 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 6 7 8 9 10 DE= -1.11D-06 DEPred=-6.94D-07 R= 1.61D+00 SS= 1.41D+00 RLast= 1.77D-02 DXNew= 3.1319D+00 5.3208D-02 Trust test= 1.61D+00 RLast= 1.77D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00843 0.01318 0.01702 0.01922 0.02124 Eigenvalues --- 0.02169 0.02294 0.02526 0.05343 0.10792 Eigenvalues --- 0.14352 0.14898 0.15128 0.15975 0.16040 Eigenvalues --- 0.20442 0.21063 0.21285 0.26185 0.26282 Eigenvalues --- 0.40754 0.41302 0.43809 0.45257 0.46482 Eigenvalues --- 0.47440 0.47630 0.47681 0.47717 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.00640394D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80264 0.36574 -0.22434 0.06874 -0.01279 Iteration 1 RMS(Cart)= 0.00077661 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25705 -0.00001 0.00001 -0.00001 0.00000 2.25705 R2 2.71895 0.00000 -0.00004 0.00000 -0.00004 2.71891 R3 2.66793 -0.00001 0.00001 -0.00003 -0.00002 2.66791 R4 2.25706 -0.00001 0.00001 -0.00001 -0.00001 2.25705 R5 2.71894 0.00000 -0.00002 0.00002 0.00000 2.71894 R6 2.66794 -0.00001 0.00001 -0.00006 -0.00004 2.66789 R7 1.90658 -0.00001 -0.00001 0.00000 -0.00001 1.90657 R8 1.90627 -0.00001 0.00001 -0.00001 0.00000 1.90627 R9 2.70468 -0.00001 0.00019 -0.00001 0.00018 2.70486 R10 1.92904 0.00000 0.00005 -0.00004 0.00001 1.92905 R11 2.70469 0.00001 0.00027 -0.00005 0.00022 2.70491 R12 1.90628 -0.00001 0.00003 -0.00003 0.00000 1.90628 A1 2.15001 0.00000 0.00002 0.00001 0.00004 2.15005 A2 2.09927 -0.00001 -0.00030 -0.00005 -0.00034 2.09892 A3 2.03247 0.00001 0.00028 0.00004 0.00032 2.03278 A4 2.14998 0.00001 0.00002 0.00003 0.00006 2.15004 A5 2.09927 -0.00001 -0.00027 -0.00007 -0.00034 2.09893 A6 2.03248 0.00001 0.00026 0.00005 0.00030 2.03278 A7 2.03870 0.00000 -0.00017 -0.00008 -0.00024 2.03846 A8 2.07291 0.00000 0.00014 -0.00022 -0.00007 2.07285 A9 2.07292 0.00000 0.00018 -0.00020 -0.00002 2.07290 A10 2.18861 -0.00001 -0.00039 -0.00008 -0.00047 2.18814 A11 2.10910 -0.00002 0.00051 -0.00011 0.00038 2.10948 A12 1.96250 0.00002 -0.00031 0.00016 -0.00016 1.96235 A13 1.83506 -0.00005 0.00001 -0.00046 -0.00045 1.83461 A14 1.92887 0.00003 0.00006 0.00033 0.00036 1.92922 A15 1.83455 0.00001 -0.00004 -0.00004 -0.00008 1.83448 A16 2.10907 -0.00001 0.00052 -0.00009 0.00041 2.10948 A17 2.18829 0.00003 -0.00071 0.00032 -0.00039 2.18790 A18 1.96285 -0.00002 0.00001 -0.00029 -0.00028 1.96257 D1 -2.59638 0.00000 -0.00027 0.00025 -0.00003 -2.59641 D2 0.07758 -0.00001 0.00015 -0.00091 -0.00077 0.07681 D3 0.48755 0.00000 -0.00024 0.00038 0.00013 0.48768 D4 -3.12168 -0.00001 0.00017 -0.00078 -0.00061 -3.12228 D5 0.29988 0.00000 0.00036 -0.00016 0.00020 0.30007 D6 -3.08807 -0.00002 -0.00079 -0.00033 -0.00113 -3.08921 D7 -2.78584 0.00000 0.00032 -0.00029 0.00003 -2.78581 D8 0.10940 -0.00002 -0.00083 -0.00046 -0.00130 0.10810 D9 2.59631 0.00000 0.00042 -0.00036 0.00008 2.59639 D10 -0.07765 0.00001 0.00001 0.00081 0.00083 -0.07682 D11 -0.48745 -0.00001 0.00017 -0.00046 -0.00028 -0.48773 D12 3.12178 0.00000 -0.00024 0.00071 0.00047 3.12225 D13 3.08804 0.00003 0.00074 0.00050 0.00126 3.08929 D14 -0.29985 0.00000 -0.00032 0.00013 -0.00018 -0.30003 D15 -0.10961 0.00004 0.00100 0.00061 0.00162 -0.10799 D16 2.78570 0.00001 -0.00006 0.00024 0.00018 2.78588 D17 1.31016 0.00003 0.00199 0.00029 0.00228 1.31245 D18 -0.66086 0.00003 0.00201 0.00044 0.00244 -0.65842 D19 -2.04821 0.00001 0.00095 0.00012 0.00106 -2.04715 D20 2.26395 0.00001 0.00097 0.00026 0.00122 2.26517 D21 0.66097 -0.00004 -0.00209 -0.00052 -0.00261 0.65836 D22 -2.26382 -0.00003 -0.00106 -0.00027 -0.00131 -2.26514 D23 -1.31038 0.00000 -0.00210 -0.00011 -0.00221 -1.31259 D24 2.04801 0.00002 -0.00107 0.00014 -0.00092 2.04709 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003566 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-2.766145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.556789 2.652206 0.191944 2 1 0 -1.156123 3.645149 0.477262 3 5 0 -0.512068 0.201776 0.183440 4 1 0 -1.074746 -0.814318 0.461807 5 7 0 -1.203094 1.416005 -0.160479 6 1 0 -2.209149 1.397932 -0.234223 7 7 0 0.853268 2.628601 0.257909 8 1 0 1.425790 3.293731 0.755304 9 7 0 1.587715 1.466879 -0.141785 10 1 0 1.555833 1.469785 -1.162090 11 7 0 0.896193 0.276338 0.249682 12 1 0 1.492492 -0.371055 0.742537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194380 0.000000 3 B 2.450853 3.515388 0.000000 4 H 3.515380 4.460237 1.194380 0.000000 5 N 1.438786 2.319052 1.438802 2.319064 0.000000 6 H 2.117810 2.581678 2.117856 2.581740 1.008916 7 N 1.411796 2.262550 2.785528 3.951267 2.423646 8 H 2.158599 2.620511 3.693577 4.818184 3.357908 9 N 2.472907 3.557629 2.472923 3.557652 2.791336 10 H 2.773932 3.843746 2.773898 3.843711 2.935608 11 N 2.785541 3.951288 1.411788 2.262549 2.423650 12 H 3.693618 4.818239 2.158468 2.620306 3.357858 6 7 8 9 10 6 H 0.000000 7 N 3.336935 0.000000 8 H 4.217346 1.008753 0.000000 9 N 3.798615 1.431351 2.041660 0.000000 10 H 3.878297 1.962868 2.649545 1.020807 0.000000 11 N 3.336958 2.352669 3.104962 1.431376 1.962789 12 H 4.217289 3.105062 3.665416 2.041836 2.649586 11 12 11 N 0.000000 12 H 1.008760 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.751906 1.225423 0.100564 2 1 0 -1.328520 2.230119 0.391506 3 5 0 -0.751885 -1.225429 0.100586 4 1 0 -1.328489 -2.230118 0.391568 5 7 0 -1.426051 -0.000003 -0.237022 6 1 0 -2.433305 0.000019 -0.294909 7 7 0 0.658352 1.176335 0.144493 8 1 0 1.250636 1.832639 0.630339 9 7 0 1.365170 0.000028 -0.262294 10 1 0 1.317280 -0.000035 -1.281977 11 7 0 0.658368 -1.176334 0.144451 12 1 0 1.250487 -1.832777 0.630327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3750605 5.1049989 2.7737467 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7055475926 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042803 A.U. after 7 cycles Convg = 0.7431D-08 -V/T = 2.0094 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 -0.000005591 -0.000000038 0.000010370 2 1 0.000001604 -0.000003261 0.000003093 3 5 -0.000012758 0.000012451 0.000001077 4 1 0.000002189 0.000002993 0.000003100 5 7 0.000030311 -0.000001574 -0.000015057 6 1 0.000003946 -0.000002311 0.000008720 7 7 0.000005959 -0.000027019 -0.000011726 8 1 -0.000008650 0.000000598 -0.000002482 9 7 -0.000031715 -0.000026985 0.000011544 10 1 0.000018428 0.000009685 -0.000000186 11 7 -0.000015007 0.000016180 -0.000001199 12 1 0.000011285 0.000019280 -0.000007252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031715 RMS 0.000012989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033446 RMS 0.000009527 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 6 7 8 9 10 11 DE= -2.83D-07 DEPred=-2.77D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.24D-03 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00815 0.01264 0.01516 0.01921 0.02135 Eigenvalues --- 0.02181 0.02292 0.02520 0.05879 0.10809 Eigenvalues --- 0.14389 0.14970 0.15059 0.15241 0.15976 Eigenvalues --- 0.21000 0.21148 0.22178 0.26185 0.26267 Eigenvalues --- 0.41298 0.41755 0.44099 0.45249 0.46519 Eigenvalues --- 0.47259 0.47620 0.47680 0.47713 0.52393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.10699658D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10364 -0.07612 -0.03994 0.00662 0.00580 Iteration 1 RMS(Cart)= 0.00017841 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25705 0.00000 0.00000 0.00000 -0.00001 2.25704 R2 2.71891 -0.00002 -0.00003 0.00000 -0.00003 2.71888 R3 2.66791 -0.00001 -0.00005 0.00002 -0.00003 2.66788 R4 2.25705 0.00000 -0.00001 0.00000 -0.00001 2.25704 R5 2.71894 -0.00002 -0.00002 -0.00002 -0.00004 2.71890 R6 2.66789 -0.00001 -0.00005 0.00003 -0.00003 2.66787 R7 1.90657 0.00000 -0.00001 0.00000 -0.00001 1.90657 R8 1.90627 -0.00001 -0.00001 0.00000 -0.00001 1.90626 R9 2.70486 -0.00002 0.00001 -0.00002 -0.00001 2.70485 R10 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 R11 2.70491 -0.00003 0.00000 -0.00005 -0.00005 2.70486 R12 1.90628 -0.00001 -0.00001 -0.00001 -0.00002 1.90626 A1 2.15005 0.00000 0.00004 -0.00001 0.00003 2.15008 A2 2.09892 0.00000 -0.00006 0.00003 -0.00004 2.09888 A3 2.03278 -0.00001 0.00002 -0.00001 0.00001 2.03279 A4 2.15004 0.00000 0.00004 -0.00001 0.00004 2.15008 A5 2.09893 0.00000 -0.00007 0.00002 -0.00005 2.09888 A6 2.03278 -0.00001 0.00002 -0.00001 0.00000 2.03278 A7 2.03846 0.00000 -0.00002 -0.00004 -0.00007 2.03839 A8 2.07285 0.00000 0.00001 -0.00005 -0.00004 2.07280 A9 2.07290 0.00000 0.00003 -0.00009 -0.00007 2.07283 A10 2.18814 -0.00001 -0.00007 -0.00007 -0.00014 2.18800 A11 2.10948 0.00001 0.00006 0.00003 0.00009 2.10957 A12 1.96235 0.00000 -0.00001 0.00001 0.00000 1.96235 A13 1.83461 0.00000 -0.00004 0.00012 0.00008 1.83470 A14 1.92922 -0.00001 0.00001 -0.00001 0.00000 1.92922 A15 1.83448 0.00001 0.00006 0.00012 0.00018 1.83466 A16 2.10948 0.00001 0.00006 0.00003 0.00010 2.10957 A17 2.18790 0.00001 0.00002 0.00004 0.00006 2.18796 A18 1.96257 -0.00003 -0.00010 -0.00009 -0.00019 1.96238 D1 -2.59641 0.00001 0.00014 0.00008 0.00022 -2.59619 D2 0.07681 0.00000 0.00018 -0.00036 -0.00018 0.07663 D3 0.48768 0.00001 0.00004 0.00017 0.00021 0.48789 D4 -3.12228 -0.00001 0.00009 -0.00027 -0.00019 -3.12247 D5 0.30007 0.00000 -0.00015 0.00009 -0.00005 0.30002 D6 -3.08921 0.00000 -0.00023 -0.00008 -0.00031 -3.08951 D7 -2.78581 0.00000 -0.00006 0.00001 -0.00004 -2.78585 D8 0.10810 0.00000 -0.00014 -0.00016 -0.00030 0.10780 D9 2.59639 -0.00001 -0.00018 -0.00007 -0.00024 2.59614 D10 -0.07682 0.00000 -0.00022 0.00036 0.00015 -0.07668 D11 -0.48773 -0.00001 -0.00007 -0.00012 -0.00018 -0.48791 D12 3.12225 0.00000 -0.00011 0.00031 0.00021 3.12246 D13 3.08929 0.00000 0.00029 0.00001 0.00030 3.08959 D14 -0.30003 0.00000 0.00019 -0.00012 0.00006 -0.29996 D15 -0.10799 0.00000 0.00019 0.00005 0.00024 -0.10775 D16 2.78588 0.00000 0.00008 -0.00008 0.00001 2.78589 D17 1.31245 0.00001 0.00032 0.00030 0.00062 1.31306 D18 -0.65842 0.00000 0.00026 0.00010 0.00036 -0.65806 D19 -2.04715 0.00001 0.00023 0.00014 0.00037 -2.04678 D20 2.26517 0.00000 0.00018 -0.00006 0.00011 2.26529 D21 0.65836 0.00000 -0.00029 -0.00004 -0.00033 0.65803 D22 -2.26514 0.00000 -0.00021 0.00006 -0.00015 -2.26529 D23 -1.31259 0.00000 -0.00028 -0.00024 -0.00052 -1.31311 D24 2.04709 -0.00001 -0.00020 -0.00014 -0.00034 2.04675 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.958746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1944 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4388 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4118 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4314 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0208 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4314 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1885 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2594 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.4699 -DE/DX = 0.0 ! ! A4 A(4,3,5) 123.1884 -DE/DX = 0.0 ! ! A5 A(4,3,11) 120.2599 -DE/DX = 0.0 ! ! A6 A(5,3,11) 116.4697 -DE/DX = 0.0 ! ! A7 A(1,5,3) 116.795 -DE/DX = 0.0 ! ! A8 A(1,5,6) 118.7653 -DE/DX = 0.0 ! ! A9 A(3,5,6) 118.7684 -DE/DX = 0.0 ! ! A10 A(1,7,8) 125.3711 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.8642 -DE/DX = 0.0 ! ! A12 A(8,7,9) 112.4341 -DE/DX = 0.0 ! ! A13 A(7,9,10) 105.1157 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.5364 -DE/DX = 0.0 ! ! A15 A(10,9,11) 105.1077 -DE/DX = 0.0 ! ! A16 A(3,11,9) 120.8642 -DE/DX = 0.0 ! ! A17 A(3,11,12) 125.3573 -DE/DX = 0.0 ! ! A18 A(9,11,12) 112.4471 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -148.7634 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) 4.401 -DE/DX = 0.0 ! ! D3 D(7,1,5,3) 27.9419 -DE/DX = 0.0 ! ! D4 D(7,1,5,6) -178.8937 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 17.1928 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -176.9984 -DE/DX = 0.0 ! ! D7 D(5,1,7,8) -159.6151 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 6.1937 -DE/DX = 0.0 ! ! D9 D(4,3,5,1) 148.7619 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) -4.4016 -DE/DX = 0.0 ! ! D11 D(11,3,5,1) -27.9448 -DE/DX = 0.0 ! ! D12 D(11,3,5,6) 178.8917 -DE/DX = 0.0 ! ! D13 D(4,3,11,9) 177.0033 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -17.1902 -DE/DX = 0.0 ! ! D15 D(5,3,11,9) -6.1874 -DE/DX = 0.0 ! ! D16 D(5,3,11,12) 159.6191 -DE/DX = 0.0 ! ! D17 D(1,7,9,10) 75.1976 -DE/DX = 0.0 ! ! D18 D(1,7,9,11) -37.7248 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) -117.2928 -DE/DX = 0.0 ! ! D20 D(8,7,9,11) 129.7848 -DE/DX = 0.0 ! ! D21 D(7,9,11,3) 37.7215 -DE/DX = 0.0 ! ! D22 D(7,9,11,12) -129.7828 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -75.206 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) 117.2897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.556789 2.652206 0.191944 2 1 0 -1.156123 3.645149 0.477262 3 5 0 -0.512068 0.201776 0.183440 4 1 0 -1.074746 -0.814318 0.461807 5 7 0 -1.203094 1.416005 -0.160479 6 1 0 -2.209149 1.397932 -0.234223 7 7 0 0.853268 2.628601 0.257909 8 1 0 1.425790 3.293731 0.755304 9 7 0 1.587715 1.466879 -0.141785 10 1 0 1.555833 1.469785 -1.162090 11 7 0 0.896193 0.276338 0.249682 12 1 0 1.492492 -0.371055 0.742537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194380 0.000000 3 B 2.450853 3.515388 0.000000 4 H 3.515380 4.460237 1.194380 0.000000 5 N 1.438786 2.319052 1.438802 2.319064 0.000000 6 H 2.117810 2.581678 2.117856 2.581740 1.008916 7 N 1.411796 2.262550 2.785528 3.951267 2.423646 8 H 2.158599 2.620511 3.693577 4.818184 3.357908 9 N 2.472907 3.557629 2.472923 3.557652 2.791336 10 H 2.773932 3.843746 2.773898 3.843711 2.935608 11 N 2.785541 3.951288 1.411788 2.262549 2.423650 12 H 3.693618 4.818239 2.158468 2.620306 3.357858 6 7 8 9 10 6 H 0.000000 7 N 3.336935 0.000000 8 H 4.217346 1.008753 0.000000 9 N 3.798615 1.431351 2.041660 0.000000 10 H 3.878297 1.962868 2.649545 1.020807 0.000000 11 N 3.336958 2.352669 3.104962 1.431376 1.962789 12 H 4.217289 3.105062 3.665416 2.041836 2.649586 11 12 11 N 0.000000 12 H 1.008760 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 -0.751906 1.225423 0.100564 2 1 0 -1.328520 2.230119 0.391506 3 5 0 -0.751885 -1.225429 0.100586 4 1 0 -1.328489 -2.230118 0.391568 5 7 0 -1.426051 -0.000003 -0.237022 6 1 0 -2.433305 0.000019 -0.294909 7 7 0 0.658352 1.176335 0.144493 8 1 0 1.250636 1.832639 0.630339 9 7 0 1.365170 0.000028 -0.262294 10 1 0 1.317280 -0.000035 -1.281977 11 7 0 0.658368 -1.176334 0.144451 12 1 0 1.250487 -1.832777 0.630327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3750605 5.1049989 2.7737467 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38110 -14.34255 -14.34254 -14.30892 -6.74231 Alpha occ. eigenvalues -- -6.74230 -0.99922 -0.85137 -0.84649 -0.71248 Alpha occ. eigenvalues -- -0.55876 -0.53265 -0.50447 -0.48416 -0.43829 Alpha occ. eigenvalues -- -0.43577 -0.38707 -0.33007 -0.32093 -0.26982 Alpha occ. eigenvalues -- -0.26676 -0.22638 Alpha virt. eigenvalues -- 0.03485 0.06966 0.09577 0.09876 0.12007 Alpha virt. eigenvalues -- 0.12706 0.17473 0.18026 0.18933 0.25250 Alpha virt. eigenvalues -- 0.27423 0.28076 0.33733 0.35227 0.43321 Alpha virt. eigenvalues -- 0.44001 0.48984 0.50653 0.56304 0.60674 Alpha virt. eigenvalues -- 0.62235 0.63173 0.64456 0.72452 0.73962 Alpha virt. eigenvalues -- 0.77156 0.79657 0.81114 0.84723 0.86233 Alpha virt. eigenvalues -- 0.86455 0.88049 0.88835 0.90646 0.95579 Alpha virt. eigenvalues -- 0.97032 1.00943 1.06891 1.08431 1.13285 Alpha virt. eigenvalues -- 1.16147 1.21997 1.25018 1.27065 1.28788 Alpha virt. eigenvalues -- 1.30773 1.35710 1.37835 1.56170 1.65616 Alpha virt. eigenvalues -- 1.68925 1.71496 1.73673 1.78500 1.85472 Alpha virt. eigenvalues -- 1.88371 1.93332 1.94311 1.98548 1.99453 Alpha virt. eigenvalues -- 2.01831 2.06836 2.14780 2.22552 2.25205 Alpha virt. eigenvalues -- 2.30632 2.32256 2.33863 2.36199 2.38104 Alpha virt. eigenvalues -- 2.40141 2.43533 2.45148 2.52496 2.54142 Alpha virt. eigenvalues -- 2.57741 2.60829 2.64439 2.65292 2.70922 Alpha virt. eigenvalues -- 2.74545 2.85022 2.87762 2.92641 3.00458 Alpha virt. eigenvalues -- 3.09225 3.15718 3.18972 3.35674 3.36683 Alpha virt. eigenvalues -- 3.44332 3.51016 3.62701 3.84995 3.99049 Alpha virt. eigenvalues -- 4.10761 4.18323 4.35978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496336 0.387318 -0.007425 0.003719 0.445783 -0.030317 2 H 0.387318 0.762811 0.003719 -0.000058 -0.033772 -0.003433 3 B -0.007425 0.003719 3.496343 0.387318 0.445770 -0.030315 4 H 0.003719 -0.000058 0.387318 0.762807 -0.033770 -0.003433 5 N 0.445783 -0.033772 0.445770 -0.033770 6.386190 0.358967 6 H -0.030317 -0.003433 -0.030315 -0.003433 0.358967 0.456014 7 N 0.455704 -0.035938 -0.006981 -0.000131 -0.030133 0.002411 8 H -0.039177 0.000983 0.000961 0.000023 0.001405 -0.000095 9 N -0.037221 0.002958 -0.037221 0.002957 -0.010936 -0.000036 10 H 0.002676 0.000082 0.002676 0.000082 0.002564 0.000002 11 N -0.006983 -0.000131 0.455714 -0.035940 -0.030134 0.002412 12 H 0.000962 0.000023 -0.039184 0.000983 0.001405 -0.000095 7 8 9 10 11 12 1 B 0.455704 -0.039177 -0.037221 0.002676 -0.006983 0.000962 2 H -0.035938 0.000983 0.002958 0.000082 -0.000131 0.000023 3 B -0.006981 0.000961 -0.037221 0.002676 0.455714 -0.039184 4 H -0.000131 0.000023 0.002957 0.000082 -0.035940 0.000983 5 N -0.030133 0.001405 -0.010936 0.002564 -0.030134 0.001405 6 H 0.002411 -0.000095 -0.000036 0.000002 0.002412 -0.000095 7 N 6.554920 0.353423 0.226284 -0.074322 -0.074989 0.004100 8 H 0.353423 0.453151 -0.040014 0.005338 0.004101 -0.000033 9 N 0.226284 -0.040014 6.619540 0.365123 0.226266 -0.040000 10 H -0.074322 0.005338 0.365123 0.490925 -0.074334 0.005338 11 N -0.074989 0.004101 0.226266 -0.074334 6.554970 0.353416 12 H 0.004100 -0.000033 -0.040000 0.005338 0.353416 0.453159 Mulliken atomic charges: 1 1 B 0.328625 2 H -0.084560 3 B 0.328626 4 H -0.084558 5 N -0.503340 6 H 0.247917 7 N -0.374350 8 H 0.259933 9 N -0.277700 10 H 0.273852 11 N -0.374370 12 H 0.259925 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.244065 3 B 0.244068 5 N -0.255423 7 N -0.114416 9 N -0.003848 11 N -0.114444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 463.7857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1704 Y= -0.0001 Z= 0.0151 Tot= 0.1710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2645 YY= -35.1112 ZZ= -34.4265 XY= 0.0001 XZ= 0.9063 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0029 YY= -0.8438 ZZ= -0.1591 XY= 0.0001 XZ= 0.9063 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6954 YYY= -0.0017 ZZZ= -3.3127 XYY= 14.1279 XXY= 0.0008 XXZ= -1.3017 XZZ= 6.7984 YZZ= 0.0000 YYZ= 4.0797 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0762 YYYY= -300.1439 ZZZZ= -48.1951 XXXY= 0.0016 XXXZ= 9.0682 YYYX= -0.0005 YYYZ= -0.0010 ZZZX= -1.7684 ZZZY= 0.0003 XXYY= -90.8384 XXZZ= -52.1890 YYZZ= -56.3917 XXYZ= 0.0009 YYXZ= 10.9550 ZZXY= 0.0000 N-N= 2.217055475926D+02 E-N=-1.077896203890D+03 KE= 2.698787335983D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\B2H6N4\SCAN-USER-1\21-Jan- 2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine\\C 6H5BH optimization\\0,1\B,-0.5567886773,2.6522062399,0.1919441978\H,-1 .1561226681,3.6451490874,0.4772621275\B,-0.5120681644,0.2017760616,0.1 834402997\H,-1.0747463198,-0.8143184355,0.4618069964\N,-1.2030944233,1 .4160053361,-0.1604791015\H,-2.2091492711,1.3979318656,-0.2342227583\N ,0.853267573,2.6286012522,0.2579090609\H,1.4257904073,3.293731319,0.75 53039843\N,1.5877150175,1.4668793316,-0.1417845445\H,1.5558330297,1.46 97850203,-1.1620895033\N,0.8961928376,0.2763381189,0.2496824236\H,1.49 2491889,-0.3710552271,0.7425373774\\Version=EM64L-G09RevC.01\State=1-A \HF=-272.4180428\RMSD=7.431e-09\RMSF=1.299e-05\Dipole=0.0669221,0.0011 673,0.0069763\Quadrupole=0.7238289,-0.6269671,-0.0968618,0.0223384,0.6 869888,0.0106242\PG=C01 [X(B2H6N4)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 18 minutes 3.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:17:25 2013.