Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66013/Gau-18673.inp -scrdir=/home/scan-user-1/run/66013/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947894.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- boratazene optimisation and frequency ------------------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0.55041 -0.25114 0. C 1.24795 0.95661 0. C 0.5503 2.16512 -0.0012 C -0.84453 2.16504 -0.00168 C -1.54213 0.95683 -0.00068 H -1.39451 -1.20346 0.00045 H 1.09992 -1.20365 0.00132 H 2.34763 0.95669 0.00063 H 1.1005 3.11726 -0.00126 H -1.39465 3.11732 -0.00263 H -2.64173 0.95702 -0.00086 B -0.84475 -0.25114 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,7) 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3948 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0106 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0086 estimate D2E/DX2 ! ! A3 A(7,1,12) 119.9808 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9942 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0128 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A13 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.008 estimate D2E/DX2 ! ! A16 A(1,12,5) 119.9985 estimate D2E/DX2 ! ! A17 A(1,12,6) 119.9972 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0043 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9777 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.041 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.0568 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.9619 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,12,6) -179.9729 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 179.9532 estimate D2E/DX2 ! ! D8 D(7,1,12,6) -0.052 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0341 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9964 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9846 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0151 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0131 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9563 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0311 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 179.9881 estimate D2E/DX2 ! ! D18 D(3,4,5,12) -0.0376 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 179.975 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0149 estimate D2E/DX2 ! ! D22 D(4,5,12,6) -179.9798 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 179.9892 estimate D2E/DX2 ! ! D24 D(11,5,12,6) -0.0056 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 6 0 0.550411 -0.251142 0.000000 2 6 0 1.247949 0.956609 0.000000 3 6 0 0.550295 2.165118 -0.001199 4 6 0 -0.844530 2.165040 -0.001678 5 6 0 -1.542131 0.956834 -0.000682 6 1 0 -1.394508 -1.203459 0.000450 7 1 0 1.099919 -1.203655 0.001315 8 1 0 2.347629 0.956689 0.000634 9 1 0 1.100495 3.117261 -0.001258 10 1 0 -1.394652 3.117321 -0.002631 11 1 0 -2.641735 0.957017 -0.000862 12 5 0 -0.844749 -0.251142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 C 2.789946 2.416356 1.394825 0.000000 5 C 2.416183 2.790080 2.416236 1.395138 0.000000 6 H 2.165553 3.412986 3.889675 3.413102 2.165331 7 H 1.099655 2.165330 3.413316 3.889601 3.412938 8 H 2.165375 1.099680 2.165806 3.413209 3.889760 9 H 3.413024 2.165678 1.099680 2.165606 3.413344 10 H 3.889707 3.413506 2.165528 1.099761 2.165516 11 H 3.413128 3.889684 3.412999 2.165471 1.099604 12 B 1.395160 2.416205 2.790065 2.416183 1.394829 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 1.099610 2.165414 3.413229 3.889745 3.413055 11 12 11 H 0.000000 12 B 2.165365 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.208039 -0.731528 -0.000364 2 6 0 1.208357 0.663184 0.000194 3 6 0 -0.000030 1.361050 -0.000075 4 6 0 -1.207999 0.663663 -0.000185 5 6 0 -1.208143 -0.731475 0.000252 6 1 0 -0.000290 -2.528625 0.000015 7 1 0 2.160142 -1.281748 0.000219 8 1 0 2.160710 1.213020 0.000537 9 1 0 0.000470 2.460730 0.000306 10 1 0 -2.160517 1.213375 -0.000405 11 1 0 -2.160562 -1.281045 0.000364 12 5 0 -0.000258 -1.429015 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8143139 5.6862656 2.8747886 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2964001314 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= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990481813 A.U. after 13 cycles Convg = 0.2455D-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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.97848 -9.97845 -9.97267 -9.92651 -9.92645 Alpha occ. eigenvalues -- -6.41792 -0.60865 -0.51530 -0.46280 -0.36599 Alpha occ. eigenvalues -- -0.32539 -0.29238 -0.20253 -0.20050 -0.19564 Alpha occ. eigenvalues -- -0.17093 -0.13553 -0.08228 -0.07981 -0.03041 Alpha occ. eigenvalues -- 0.00522 Alpha virt. eigenvalues -- 0.21970 0.24653 0.27079 0.31947 0.33857 Alpha virt. eigenvalues -- 0.35377 0.35584 0.39649 0.45098 0.47658 Alpha virt. eigenvalues -- 0.50463 0.51395 0.52187 0.61151 0.62500 Alpha virt. eigenvalues -- 0.66472 0.68064 0.73520 0.76500 0.78900 Alpha virt. eigenvalues -- 0.80339 0.80732 0.81697 0.86493 0.87190 Alpha virt. eigenvalues -- 0.92426 0.92996 0.95037 1.00218 1.00368 Alpha virt. eigenvalues -- 1.02528 1.03063 1.05148 1.09424 1.11595 Alpha virt. eigenvalues -- 1.13045 1.21522 1.28008 1.28645 1.30306 Alpha virt. eigenvalues -- 1.34163 1.41543 1.41762 1.41791 1.49936 Alpha virt. eigenvalues -- 1.57018 1.60058 1.62218 1.62580 1.64693 Alpha virt. eigenvalues -- 1.75689 1.88670 1.93456 2.08618 2.10868 Alpha virt. eigenvalues -- 2.14632 2.15711 2.15771 2.15955 2.21435 Alpha virt. eigenvalues -- 2.21773 2.26113 2.27409 2.44463 2.51910 Alpha virt. eigenvalues -- 2.52594 2.55130 2.56268 2.58507 2.60119 Alpha virt. eigenvalues -- 2.60799 2.60836 2.61884 2.68001 2.69334 Alpha virt. eigenvalues -- 2.69976 2.74898 2.79023 2.79059 2.85951 Alpha virt. eigenvalues -- 2.96848 2.99574 3.04005 3.19411 3.25196 Alpha virt. eigenvalues -- 3.28529 3.40814 3.42365 3.46386 3.55330 Alpha virt. eigenvalues -- 3.70012 3.72906 3.89476 4.19766 4.42317 Alpha virt. eigenvalues -- 4.42823 4.66761 4.70835 5.01068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678064 0.587887 -0.026842 -0.035801 -0.008206 -0.028558 2 C 0.587887 4.887830 0.512782 -0.039038 -0.035770 0.001276 3 C -0.026842 0.512782 5.033741 0.513097 -0.026868 0.003300 4 C -0.035801 -0.039038 0.513097 4.887809 0.587556 0.001281 5 C -0.008206 -0.035770 -0.026868 0.587556 4.677872 -0.028521 6 H -0.028558 0.001276 0.003300 0.001281 -0.028521 0.960550 7 H 0.313638 -0.046701 0.009251 0.001086 0.004342 -0.007000 8 H -0.054879 0.320941 -0.075792 0.007522 0.000244 -0.000400 9 H 0.005773 -0.055940 0.341881 -0.055965 0.005772 0.000030 10 H 0.000244 0.007522 -0.075834 0.320953 -0.054861 -0.000400 11 H 0.004349 0.001084 0.009259 -0.046682 0.313654 -0.007006 12 B 0.590788 -0.015751 -0.109767 -0.015734 0.591160 0.304858 7 8 9 10 11 12 1 C 0.313638 -0.054879 0.005773 0.000244 0.004349 0.590788 2 C -0.046701 0.320941 -0.055940 0.007522 0.001084 -0.015751 3 C 0.009251 -0.075792 0.341881 -0.075834 0.009259 -0.109767 4 C 0.001086 0.007522 -0.055965 0.320953 -0.046682 -0.015734 5 C 0.004342 0.000244 0.005772 -0.054861 0.313654 0.591160 6 H -0.007000 -0.000400 0.000030 -0.000400 -0.007006 0.304858 7 H 0.861451 -0.015315 -0.000264 0.000023 -0.000327 -0.069622 8 H -0.015315 0.847025 -0.009832 -0.000212 0.000023 0.012255 9 H -0.000264 -0.009832 0.807320 -0.009849 -0.000264 0.001027 10 H 0.000023 -0.000212 -0.009849 0.847054 -0.015312 0.012262 11 H -0.000327 0.000023 -0.000264 -0.015312 0.861493 -0.069672 12 B -0.069622 0.012255 0.001027 0.012262 -0.069672 3.961519 Mulliken atomic charges: 1 1 C -0.026457 2 C -0.126122 3 C -0.108208 4 C -0.126084 5 C -0.026374 6 H -0.199412 7 H -0.050563 8 H -0.031581 9 H -0.029688 10 H -0.031589 11 H -0.050599 12 B -0.193322 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077020 2 C -0.157703 3 C -0.137896 4 C -0.157673 5 C -0.076973 12 B -0.392735 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7424 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 2.5864 Z= 0.0006 Tot= 2.5864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5134 YY= -48.7398 ZZ= -41.3523 XY= -0.0013 XZ= 0.0015 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0217 YY= -4.2046 ZZ= 3.1829 XY= -0.0013 XZ= 0.0015 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 22.0077 ZZZ= 0.0009 XYY= 0.0066 XXY= 3.4179 XXZ= 0.0014 XZZ= 0.0014 YZZ= 1.7048 YYZ= 0.0016 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5745 YYYY= -394.6038 ZZZZ= -45.8836 XXXY= -0.0018 XXXZ= 0.0051 YYYX= -0.0035 YYYZ= 0.0035 ZZZX= 0.0019 ZZZY= 0.0003 XXYY= -117.3968 XXZZ= -67.1763 YYZZ= -68.6428 XXYZ= -0.0011 YYXZ= 0.0016 ZZXY= -0.0019 N-N= 1.932964001314D+02 E-N=-9.027827451233D+02 KE= 2.176217491738D+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 6 0.083704452 -0.004936067 0.000098885 2 6 0.011362791 -0.008762833 -0.000036355 3 6 0.009532387 0.015803997 0.000016934 4 6 -0.013796807 0.005326593 0.000017163 5 6 -0.046081442 0.070447264 -0.000083606 6 1 -0.034595755 -0.059936362 0.000034432 7 1 0.007605050 0.005186848 -0.000032343 8 1 -0.001820397 0.004072664 -0.000003061 9 1 -0.002299196 -0.003918742 -0.000014362 10 1 0.004480938 0.000434483 0.000006927 11 1 0.000669701 0.009157061 -0.000003614 12 5 -0.018761721 -0.032874905 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.083704452 RMS 0.024343743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093212768 RMS 0.021356923 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 --- 0.02152 0.02154 0.02155 0.02156 0.02263 Eigenvalues --- 0.02395 0.02445 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.33840901D-02 EMin= 2.15230975D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06526797 RMS(Int)= 0.00115838 Iteration 2 RMS(Cart)= 0.00150397 RMS(Int)= 0.00022311 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00759 0.00000 0.01266 0.01265 2.64827 R2 2.07805 -0.00069 0.00000 -0.00153 -0.00153 2.07651 R3 2.63647 0.09298 0.00000 0.16133 0.16166 2.79813 R4 2.63697 0.01476 0.00000 0.01869 0.01835 2.65533 R5 2.07809 -0.00182 0.00000 -0.00403 -0.00403 2.07406 R6 2.63584 0.01511 0.00000 0.01925 0.01891 2.65475 R7 2.07809 -0.00454 0.00000 -0.01006 -0.01006 2.06803 R8 2.63643 0.00736 0.00000 0.01231 0.01229 2.64872 R9 2.07825 -0.00187 0.00000 -0.00413 -0.00413 2.07411 R10 2.07795 -0.00067 0.00000 -0.00148 -0.00148 2.07647 R11 2.63584 0.09321 0.00000 0.16156 0.16189 2.79774 R12 2.07796 0.06920 0.00000 0.15325 0.15325 2.23121 A1 2.09458 -0.00755 0.00000 -0.03812 -0.03829 2.05629 A2 2.09455 -0.00397 0.00000 -0.00110 -0.00076 2.09379 A3 2.09406 0.01152 0.00000 0.03921 0.03904 2.13310 A4 2.09429 0.00953 0.00000 0.01866 0.01831 2.11260 A5 2.09462 -0.00053 0.00000 0.00783 0.00800 2.10262 A6 2.09427 -0.00900 0.00000 -0.02649 -0.02631 2.06796 A7 2.09429 0.01339 0.00000 0.01939 0.01870 2.11299 A8 2.09407 -0.00666 0.00000 -0.00957 -0.00922 2.08484 A9 2.09483 -0.00672 0.00000 -0.00982 -0.00948 2.08535 A10 2.09448 0.00950 0.00000 0.01860 0.01825 2.11273 A11 2.09459 -0.00901 0.00000 -0.02656 -0.02639 2.06821 A12 2.09411 -0.00049 0.00000 0.00796 0.00814 2.10225 A13 2.09426 -0.00753 0.00000 -0.03804 -0.03821 2.05604 A14 2.09440 -0.00397 0.00000 -0.00105 -0.00071 2.09368 A15 2.09453 0.01150 0.00000 0.03910 0.03893 2.13346 A16 2.09437 -0.02448 0.00000 -0.05451 -0.05378 2.04058 A17 2.09435 0.01224 0.00000 0.02724 0.02688 2.12122 A18 2.09447 0.01225 0.00000 0.02727 0.02691 2.12138 D1 -3.14120 -0.00002 0.00000 -0.00011 -0.00010 -3.14130 D2 0.00072 -0.00002 0.00000 -0.00019 -0.00019 0.00053 D3 -0.00099 0.00003 0.00000 0.00029 0.00029 -0.00071 D4 3.14093 0.00002 0.00000 0.00020 0.00019 3.14112 D5 0.00056 -0.00002 0.00000 -0.00018 -0.00018 0.00039 D6 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D7 3.14078 0.00001 0.00000 0.00015 0.00016 3.14094 D8 -0.00091 0.00001 0.00000 0.00018 0.00018 -0.00072 D9 0.00060 -0.00001 0.00000 -0.00014 -0.00014 0.00045 D10 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D11 -3.14132 0.00000 0.00000 -0.00005 -0.00005 -3.14137 D12 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00020 D13 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D14 -3.14158 0.00001 0.00000 0.00003 0.00002 -3.14156 D15 -3.14083 -0.00001 0.00000 -0.00020 -0.00020 -3.14103 D16 0.00054 0.00000 0.00000 -0.00009 -0.00009 0.00045 D17 3.14138 0.00000 0.00000 0.00006 0.00007 3.14145 D18 -0.00066 0.00002 0.00000 0.00021 0.00021 -0.00044 D19 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D20 3.14116 0.00002 0.00000 0.00011 0.00010 3.14126 D21 0.00026 -0.00001 0.00000 -0.00008 -0.00008 0.00018 D22 -3.14124 -0.00001 0.00000 -0.00011 -0.00011 -3.14135 D23 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D24 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.093213 0.000015 NO RMS Force 0.021357 0.000010 NO Maximum Displacement 0.255566 0.000060 NO RMS Displacement 0.064932 0.000040 NO Predicted change in Energy=-2.858322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597909 -0.276351 0.000156 2 6 0 1.264992 0.956099 -0.000022 3 6 0 0.551161 2.166413 -0.001163 4 6 0 -0.853611 2.179496 -0.001616 5 6 0 -1.587718 0.985473 -0.000777 6 1 0 -1.472566 -1.338698 0.000508 7 1 0 1.208519 -1.189921 0.001352 8 1 0 2.361839 0.995285 0.000508 9 1 0 1.098596 3.114003 -0.001303 10 1 0 -1.368314 3.148903 -0.002542 11 1 0 -2.684147 1.057941 -0.001051 12 5 0 -0.882265 -0.316145 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401404 0.000000 3 C 2.443211 1.405139 0.000000 4 C 2.852735 2.446463 1.404833 0.000000 5 C 2.523721 2.852861 2.443240 1.401644 0.000000 6 H 2.327111 3.572159 4.047379 3.572227 2.327023 7 H 1.098844 2.146764 3.420103 3.950363 3.542780 8 H 2.174513 1.097547 2.156408 3.426584 3.949569 9 H 3.427126 2.164310 1.094355 2.164351 3.427379 10 H 3.949481 3.426762 2.156311 1.097574 2.174527 11 H 3.542912 3.950452 3.419931 2.146800 1.098821 12 B 1.480709 2.495860 2.866672 2.495807 1.480498 6 7 8 9 10 6 H 0.000000 7 H 2.685210 0.000000 8 H 4.488890 2.470885 0.000000 9 H 5.141734 4.305329 2.466729 0.000000 10 H 4.488813 5.046333 4.307217 2.467158 0.000000 11 H 2.685482 4.495080 5.046375 4.305408 2.470534 12 B 1.180708 2.266024 3.499151 3.961026 3.498972 11 12 11 H 0.000000 12 B 2.266030 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.261604 -0.725229 -0.000261 2 6 0 1.223542 0.675658 0.000138 3 6 0 0.000412 1.367300 -0.000062 4 6 0 -1.222921 0.676639 -0.000124 5 6 0 -1.262117 -0.724457 0.000180 6 1 0 -0.000937 -2.680079 0.000001 7 1 0 2.247037 -1.211417 0.000204 8 1 0 2.154034 1.257717 0.000392 9 1 0 0.001062 2.461654 0.000232 10 1 0 -2.153183 1.259118 -0.000312 11 1 0 -2.248043 -1.209594 0.000250 12 5 0 -0.000617 -1.499372 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6008393 5.3960819 2.7482773 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4198554736 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=27633160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018052831 A.U. after 12 cycles Convg = 0.1657D-08 -V/T = 2.0090 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 6 0.019295558 0.000772596 0.000069088 2 6 -0.001708127 -0.004221637 -0.000030523 3 6 0.003424652 0.005596609 0.000015865 4 6 -0.003060505 -0.003658357 0.000015303 5 6 -0.008923866 0.017289917 -0.000041101 6 1 -0.009021627 -0.015626847 0.000010872 7 1 0.002449313 0.002921887 -0.000023988 8 1 -0.000856419 0.001458018 -0.000001311 9 1 -0.000685373 -0.001141025 -0.000011071 10 1 0.001718203 -0.000014719 0.000006739 11 1 0.001296289 0.003563416 -0.000000788 12 5 -0.003928099 -0.006939859 -0.000009085 ------------------------------------------------------------------- Cartesian Forces: Max 0.019295558 RMS 0.005924805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020986970 RMS 0.005111104 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= -2.76D-02 DEPred=-2.86D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02259 Eigenvalues --- 0.02409 0.02458 0.02567 0.02684 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21778 0.22000 0.22030 0.33433 0.33709 Eigenvalues --- 0.33718 0.33718 0.33723 0.33854 0.41498 Eigenvalues --- 0.42285 0.46141 0.46443 0.46463 0.48318 RFO step: Lambda=-6.97297925D-04 EMin= 2.15232430D-02 Quartic linear search produced a step of 0.41911. Iteration 1 RMS(Cart)= 0.03339382 RMS(Int)= 0.00055921 Iteration 2 RMS(Cart)= 0.00067441 RMS(Int)= 0.00014862 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64827 -0.00108 0.00530 -0.00893 -0.00364 2.64463 R2 2.07651 -0.00107 -0.00064 -0.00382 -0.00446 2.07205 R3 2.79813 0.02090 0.06776 -0.00500 0.06298 2.86111 R4 2.65533 0.00092 0.00769 -0.00864 -0.00118 2.65415 R5 2.07406 -0.00080 -0.00169 -0.00163 -0.00332 2.07075 R6 2.65475 0.00107 0.00793 -0.00841 -0.00071 2.65404 R7 2.06803 -0.00133 -0.00422 -0.00122 -0.00544 2.06259 R8 2.64872 -0.00120 0.00515 -0.00912 -0.00398 2.64474 R9 2.07411 -0.00082 -0.00173 -0.00165 -0.00338 2.07074 R10 2.07647 -0.00106 -0.00062 -0.00380 -0.00442 2.07205 R11 2.79774 0.02099 0.06785 -0.00491 0.06316 2.86090 R12 2.23121 0.01804 0.06423 0.00928 0.07351 2.30473 A1 2.05629 -0.00357 -0.01605 -0.02064 -0.03680 2.01949 A2 2.09379 -0.00047 -0.00032 0.00407 0.00397 2.09776 A3 2.13310 0.00403 0.01636 0.01657 0.03283 2.16593 A4 2.11260 0.00391 0.00767 0.01081 0.01825 2.13085 A5 2.10262 -0.00041 0.00335 0.00159 0.00506 2.10768 A6 2.06796 -0.00350 -0.01103 -0.01239 -0.02330 2.04466 A7 2.11299 0.00061 0.00784 -0.01730 -0.00993 2.10306 A8 2.08484 -0.00028 -0.00387 0.00881 0.00517 2.09002 A9 2.08535 -0.00033 -0.00397 0.00849 0.00475 2.09010 A10 2.11273 0.00389 0.00765 0.01074 0.01816 2.13088 A11 2.06821 -0.00351 -0.01106 -0.01253 -0.02347 2.04473 A12 2.10225 -0.00038 0.00341 0.00179 0.00532 2.10757 A13 2.05604 -0.00355 -0.01602 -0.02054 -0.03667 2.01937 A14 2.09368 -0.00046 -0.00030 0.00415 0.00407 2.09775 A15 2.13346 0.00401 0.01631 0.01640 0.03260 2.16606 A16 2.04058 -0.00749 -0.02254 -0.01247 -0.03452 2.00606 A17 2.12122 0.00374 0.01126 0.00624 0.01726 2.13849 A18 2.12138 0.00374 0.01128 0.00622 0.01726 2.13864 D1 -3.14130 -0.00001 -0.00004 -0.00025 -0.00026 -3.14156 D2 0.00053 -0.00001 -0.00008 -0.00061 -0.00067 -0.00014 D3 -0.00071 0.00002 0.00012 0.00100 0.00112 0.00041 D4 3.14112 0.00001 0.00008 0.00064 0.00071 -3.14135 D5 0.00039 -0.00001 -0.00007 -0.00059 -0.00065 -0.00026 D6 -3.14127 -0.00001 -0.00006 -0.00055 -0.00061 3.14130 D7 3.14094 0.00001 0.00007 0.00071 0.00081 -3.14144 D8 -0.00072 0.00001 0.00008 0.00074 0.00085 0.00012 D9 0.00045 -0.00001 -0.00006 -0.00056 -0.00062 -0.00016 D10 -3.14156 0.00000 -0.00001 -0.00012 -0.00014 3.14148 D11 -3.14137 0.00000 -0.00002 -0.00020 -0.00022 -3.14159 D12 -0.00020 0.00000 0.00003 0.00023 0.00026 0.00006 D13 0.00014 0.00000 -0.00004 -0.00034 -0.00039 -0.00025 D14 -3.14156 0.00000 0.00001 0.00001 0.00001 -3.14155 D15 -3.14103 -0.00001 -0.00008 -0.00078 -0.00087 3.14129 D16 0.00045 -0.00001 -0.00004 -0.00043 -0.00046 -0.00001 D17 3.14145 0.00000 0.00003 0.00030 0.00035 -3.14139 D18 -0.00044 0.00001 0.00009 0.00074 0.00082 0.00038 D19 -0.00003 0.00000 -0.00002 -0.00006 -0.00007 -0.00010 D20 3.14126 0.00001 0.00004 0.00038 0.00041 -3.14152 D21 0.00018 -0.00001 -0.00003 -0.00028 -0.00030 -0.00012 D22 -3.14135 -0.00001 -0.00004 -0.00031 -0.00034 3.14150 D23 3.14145 0.00000 0.00002 0.00018 0.00021 -3.14153 D24 -0.00007 0.00000 0.00001 0.00014 0.00016 0.00009 Item Value Threshold Converged? Maximum Force 0.020987 0.000015 NO RMS Force 0.005111 0.000010 NO Maximum Displacement 0.129620 0.000060 NO RMS Displacement 0.033299 0.000040 NO Predicted change in Energy=-1.771517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610152 -0.284298 0.000717 2 6 0 1.259940 0.955183 -0.000114 3 6 0 0.552465 2.168503 -0.001030 4 6 0 -0.851978 2.174645 -0.001340 5 6 0 -1.600676 0.992209 -0.001054 6 1 0 -1.512192 -1.407291 0.000492 7 1 0 1.264303 -1.164274 0.001426 8 1 0 2.354132 1.014360 0.000092 9 1 0 1.098281 3.113703 -0.001557 10 1 0 -1.347818 3.151830 -0.002106 11 1 0 -2.689802 1.118992 -0.001544 12 5 0 -0.902411 -0.351065 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399478 0.000000 3 C 2.453480 1.404517 0.000000 4 C 2.860809 2.438706 1.404456 0.000000 5 C 2.552887 2.860855 2.453504 1.399537 0.000000 6 H 2.401136 3.642252 4.129057 3.642273 2.401131 7 H 1.096482 2.119462 3.407950 3.953104 3.585879 8 H 2.174392 1.095792 2.139639 3.409605 3.954870 9 H 3.432883 2.164565 1.091475 2.164564 3.432944 10 H 3.954823 3.409642 2.139628 1.095786 2.174374 11 H 3.585934 3.953137 3.407897 2.119434 1.096481 12 B 1.514035 2.526270 2.909448 2.526214 1.513921 6 7 8 9 10 6 H 0.000000 7 H 2.787111 0.000000 8 H 4.562111 2.436016 0.000000 9 H 5.220532 4.281198 2.446305 0.000000 10 H 4.562083 5.044991 4.274718 2.446396 0.000000 11 H 2.787270 4.565989 5.045019 4.281173 2.435846 12 B 1.219609 2.314295 3.531212 4.000923 3.531099 11 12 11 H 0.000000 12 B 2.314268 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.276264 -0.721227 0.000149 2 6 0 1.219546 0.677101 -0.000098 3 6 0 0.000340 1.374383 -0.000012 4 6 0 -1.219159 0.677735 0.000132 5 6 0 -1.276623 -0.720622 -0.000097 6 1 0 -0.000667 -2.754673 -0.000112 7 1 0 2.282673 -1.156442 0.000087 8 1 0 2.137681 1.275255 -0.000205 9 1 0 0.000658 2.465859 -0.000110 10 1 0 -2.137037 1.276273 0.000149 11 1 0 -2.283316 -1.155177 -0.000157 12 5 0 -0.000440 -1.535064 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042276 5.3478754 2.7124626 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3916712493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=27633764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020500960 A.U. after 11 cycles Convg = 0.6214D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209175 0.000219979 -0.000027091 2 6 -0.001279832 0.000178527 0.000020031 3 6 0.000246233 0.000374022 0.000001443 4 6 0.000749736 -0.001041525 -0.000026461 5 6 -0.000418574 0.001227074 0.000018053 6 1 0.000278212 0.000488885 0.000001427 7 1 -0.000181720 -0.000541351 0.000004275 8 1 0.000679947 -0.000805224 0.000000143 9 1 0.000048156 0.000090684 0.000002916 10 1 -0.001031739 0.000192680 0.000002138 11 1 -0.000379862 -0.000437149 0.000000801 12 5 0.000080268 0.000053398 0.000002326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279832 RMS 0.000524958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000965456 RMS 0.000391654 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-1.77D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4606D-01 Trust test= 1.38D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02255 Eigenvalues --- 0.02422 0.02469 0.02561 0.02684 0.15396 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.21450 0.22000 0.22054 0.30275 0.33712 Eigenvalues --- 0.33718 0.33723 0.33733 0.33786 0.39362 Eigenvalues --- 0.42273 0.45167 0.46443 0.46463 0.47033 RFO step: Lambda=-3.22291259D-05 EMin= 2.15233913D-02 Quartic linear search produced a step of -0.03694. Iteration 1 RMS(Cart)= 0.00287451 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64463 -0.00054 0.00013 -0.00123 -0.00110 2.64353 R2 2.07205 0.00033 0.00016 0.00080 0.00096 2.07301 R3 2.86111 0.00001 -0.00233 0.00190 -0.00043 2.86068 R4 2.65415 0.00067 0.00004 0.00144 0.00149 2.65564 R5 2.07075 0.00064 0.00012 0.00172 0.00184 2.07259 R6 2.65404 0.00070 0.00003 0.00151 0.00154 2.65557 R7 2.06259 0.00010 0.00020 0.00013 0.00033 2.06292 R8 2.64474 -0.00056 0.00015 -0.00129 -0.00115 2.64360 R9 2.07074 0.00064 0.00012 0.00173 0.00185 2.07259 R10 2.07205 0.00033 0.00016 0.00080 0.00096 2.07301 R11 2.86090 0.00005 -0.00233 0.00201 -0.00033 2.86057 R12 2.30473 -0.00056 -0.00272 0.00059 -0.00213 2.30260 A1 2.01949 0.00069 0.00136 0.00292 0.00428 2.02377 A2 2.09776 -0.00040 -0.00015 -0.00182 -0.00197 2.09579 A3 2.16593 -0.00028 -0.00121 -0.00109 -0.00231 2.16363 A4 2.13085 0.00019 -0.00067 0.00152 0.00085 2.13170 A5 2.10768 -0.00097 -0.00019 -0.00564 -0.00583 2.10185 A6 2.04466 0.00078 0.00086 0.00412 0.00498 2.04964 A7 2.10306 -0.00026 0.00037 -0.00113 -0.00075 2.10231 A8 2.09002 0.00013 -0.00019 0.00059 0.00040 2.09042 A9 2.09010 0.00012 -0.00018 0.00053 0.00036 2.09046 A10 2.13088 0.00018 -0.00067 0.00150 0.00083 2.13172 A11 2.04473 0.00077 0.00087 0.00407 0.00494 2.04967 A12 2.10757 -0.00095 -0.00020 -0.00557 -0.00577 2.10180 A13 2.01937 0.00070 0.00135 0.00298 0.00433 2.02370 A14 2.09775 -0.00041 -0.00015 -0.00181 -0.00197 2.09578 A15 2.16606 -0.00029 -0.00120 -0.00116 -0.00237 2.16370 A16 2.00606 0.00069 0.00128 0.00174 0.00301 2.00908 A17 2.13849 -0.00034 -0.00064 -0.00085 -0.00148 2.13700 A18 2.13864 -0.00035 -0.00064 -0.00090 -0.00153 2.13711 D1 -3.14156 0.00000 0.00001 -0.00008 -0.00007 3.14156 D2 -0.00014 0.00000 0.00002 0.00013 0.00015 0.00001 D3 0.00041 -0.00001 -0.00004 -0.00042 -0.00046 -0.00004 D4 -3.14135 -0.00001 -0.00003 -0.00021 -0.00024 -3.14159 D5 -0.00026 0.00001 0.00002 0.00027 0.00029 0.00003 D6 3.14130 0.00001 0.00002 0.00028 0.00031 -3.14158 D7 -3.14144 0.00000 -0.00003 -0.00011 -0.00014 -3.14158 D8 0.00012 0.00000 -0.00003 -0.00009 -0.00012 0.00000 D9 -0.00016 0.00000 0.00002 0.00014 0.00016 0.00000 D10 3.14148 0.00000 0.00001 0.00011 0.00012 -3.14158 D11 -3.14159 0.00000 0.00001 -0.00005 -0.00005 3.14155 D12 0.00006 0.00000 -0.00001 -0.00008 -0.00009 -0.00003 D13 -0.00025 0.00001 0.00001 0.00029 0.00031 0.00006 D14 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14156 D15 3.14129 0.00001 0.00003 0.00032 0.00035 -3.14154 D16 -0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00005 D17 -3.14139 -0.00001 -0.00001 -0.00027 -0.00028 3.14152 D18 0.00038 -0.00001 -0.00003 -0.00042 -0.00045 -0.00007 D19 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D20 -3.14152 0.00000 -0.00002 -0.00004 -0.00005 -3.14157 D21 -0.00012 0.00000 0.00001 0.00014 0.00015 0.00003 D22 3.14150 0.00000 0.00001 0.00012 0.00014 -3.14155 D23 -3.14153 0.00000 -0.00001 -0.00003 -0.00003 -3.14156 D24 0.00009 0.00000 -0.00001 -0.00004 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000965 0.000015 NO RMS Force 0.000392 0.000010 NO Maximum Displacement 0.010881 0.000060 NO RMS Displacement 0.002875 0.000040 NO Predicted change in Energy=-1.917478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611619 -0.283858 0.000528 2 6 0 1.260559 0.955411 -0.000028 3 6 0 0.553151 2.169682 -0.001039 4 6 0 -0.852106 2.175305 -0.001529 5 6 0 -1.601023 0.993725 -0.000973 6 1 0 -1.510058 -1.403576 0.000572 7 1 0 1.262715 -1.166729 0.001280 8 1 0 2.356026 1.008771 0.000278 9 1 0 1.099040 3.115043 -0.001456 10 1 0 -1.353576 3.150714 -0.002283 11 1 0 -2.691137 1.116348 -0.001359 12 5 0 -0.900815 -0.348339 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398897 0.000000 3 C 2.454238 1.405305 0.000000 4 C 2.861814 2.439570 1.405269 0.000000 5 C 2.554996 2.861839 2.454249 1.398931 0.000000 6 H 2.399017 3.638838 4.126137 3.638859 2.399027 7 H 1.096990 2.122142 3.411030 3.954955 3.587278 8 H 2.171139 1.096766 2.144312 3.413637 3.957078 9 H 3.433673 2.165664 1.091651 2.165659 3.433704 10 H 3.957055 3.413658 2.144302 1.096766 2.171136 11 H 3.587309 3.954973 3.411000 2.122128 1.096990 12 B 1.513809 2.524145 2.907654 2.524115 1.513747 6 7 8 9 10 6 H 0.000000 7 H 2.782870 0.000000 8 H 4.556975 2.434776 0.000000 9 H 5.217788 4.284900 2.452835 0.000000 10 H 4.556978 5.048297 4.283582 2.452875 0.000000 11 H 2.782978 4.565676 5.048310 4.284883 2.434690 12 B 1.218483 2.313142 3.528281 3.999305 3.528225 11 12 11 H 0.000000 12 B 2.313128 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.277427 -0.720789 -0.000011 2 6 0 1.219866 0.676923 0.000016 3 6 0 0.000134 1.374875 0.000006 4 6 0 -1.219704 0.677181 -0.000031 5 6 0 -1.277570 -0.720552 0.000011 6 1 0 -0.000250 -2.751262 -0.000003 7 1 0 2.282704 -1.159884 -0.000031 8 1 0 2.141920 1.270818 0.000005 9 1 0 0.000266 2.466525 0.000018 10 1 0 -2.141662 1.271225 -0.000002 11 1 0 -2.282972 -1.159361 0.000052 12 5 0 -0.000184 -1.532779 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104225 5.3407132 2.7121204 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3723114213 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633764. SCF Done: E(RB3LYP) = -219.020522265 A.U. after 8 cycles Convg = 0.5473D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434310 -0.000051324 0.000001078 2 6 -0.000389309 0.000194191 -0.000003528 3 6 0.000094664 0.000131731 -0.000002470 4 6 0.000335945 -0.000251799 0.000009245 5 6 -0.000264810 0.000388963 -0.000002093 6 1 0.000004581 0.000013448 0.000000549 7 1 -0.000132111 0.000008211 0.000000486 8 1 0.000059180 -0.000081742 0.000001279 9 1 -0.000037948 -0.000062153 -0.000000524 10 1 -0.000097221 0.000011961 -0.000001797 11 1 0.000072420 -0.000115379 -0.000001637 12 5 -0.000079702 -0.000186107 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434310 RMS 0.000158727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160100 RMS 0.000068975 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.13D-05 DEPred=-1.92D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3450D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02255 Eigenvalues --- 0.02421 0.02468 0.02561 0.02684 0.13527 Eigenvalues --- 0.15807 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21107 0.22000 0.22108 0.30331 0.33445 Eigenvalues --- 0.33713 0.33720 0.33724 0.34340 0.39344 Eigenvalues --- 0.42279 0.46430 0.46442 0.46561 0.47077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.71075061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10361 -0.10361 Iteration 1 RMS(Cart)= 0.00032692 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64353 -0.00002 -0.00011 0.00004 -0.00007 2.64346 R2 2.07301 -0.00009 0.00010 -0.00036 -0.00026 2.07275 R3 2.86068 0.00012 -0.00004 0.00043 0.00038 2.86106 R4 2.65564 -0.00011 0.00015 -0.00040 -0.00025 2.65539 R5 2.07259 0.00006 0.00019 0.00003 0.00022 2.07281 R6 2.65557 -0.00009 0.00016 -0.00037 -0.00021 2.65536 R7 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R8 2.64360 -0.00003 -0.00012 0.00001 -0.00011 2.64349 R9 2.07259 0.00006 0.00019 0.00003 0.00022 2.07281 R10 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R11 2.86057 0.00015 -0.00003 0.00048 0.00044 2.86101 R12 2.30260 -0.00001 -0.00022 0.00020 -0.00002 2.30258 A1 2.02377 0.00014 0.00044 0.00051 0.00095 2.02472 A2 2.09579 -0.00007 -0.00020 -0.00013 -0.00034 2.09545 A3 2.16363 -0.00007 -0.00024 -0.00038 -0.00062 2.16301 A4 2.13170 0.00015 0.00009 0.00062 0.00070 2.13240 A5 2.10185 -0.00016 -0.00060 -0.00048 -0.00108 2.10077 A6 2.04964 0.00002 0.00052 -0.00014 0.00038 2.05001 A7 2.10231 -0.00011 -0.00008 -0.00060 -0.00068 2.10163 A8 2.09042 0.00005 0.00004 0.00031 0.00035 2.09077 A9 2.09046 0.00005 0.00004 0.00029 0.00032 2.09079 A10 2.13172 0.00014 0.00009 0.00061 0.00069 2.13241 A11 2.04967 0.00001 0.00051 -0.00015 0.00036 2.05003 A12 2.10180 -0.00016 -0.00060 -0.00045 -0.00105 2.10075 A13 2.02370 0.00014 0.00045 0.00054 0.00099 2.02469 A14 2.09578 -0.00007 -0.00020 -0.00013 -0.00033 2.09545 A15 2.16370 -0.00008 -0.00025 -0.00041 -0.00066 2.16304 A16 2.00908 -0.00004 0.00031 -0.00037 -0.00005 2.00902 A17 2.13700 0.00003 -0.00015 0.00020 0.00005 2.13705 A18 2.13711 0.00002 -0.00016 0.00016 0.00000 2.13711 D1 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D2 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D3 -0.00004 0.00000 -0.00005 0.00009 0.00004 0.00000 D4 -3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D5 0.00003 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D6 -3.14158 0.00000 0.00003 -0.00006 -0.00002 3.14158 D7 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D8 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D9 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 D10 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D12 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D13 0.00006 0.00000 0.00003 -0.00011 -0.00008 -0.00002 D14 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D15 -3.14154 0.00000 0.00004 -0.00010 -0.00006 3.14158 D16 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D17 3.14152 0.00000 -0.00003 0.00012 0.00009 -3.14158 D18 -0.00007 0.00000 -0.00005 0.00014 0.00009 0.00002 D19 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D20 -3.14157 0.00000 -0.00001 -0.00003 -0.00003 3.14158 D21 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 D22 -3.14155 0.00000 0.00001 -0.00006 -0.00004 3.14159 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14159 D24 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000015 NO RMS Force 0.000069 0.000010 NO Maximum Displacement 0.000931 0.000060 NO RMS Displacement 0.000327 0.000040 NO Predicted change in Energy=-6.631715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611855 -0.283770 0.000535 2 6 0 1.260326 0.955700 -0.000049 3 6 0 0.553398 2.170098 -0.001045 4 6 0 -0.851750 2.175250 -0.001478 5 6 0 -1.601061 0.993988 -0.000974 6 1 0 -1.510039 -1.403515 0.000567 7 1 0 1.262348 -1.166914 0.001305 8 1 0 2.355950 1.008278 0.000268 9 1 0 1.099214 3.115356 -0.001479 10 1 0 -1.353949 3.150418 -0.002261 11 1 0 -2.691117 1.115908 -0.001398 12 5 0 -0.900780 -0.348302 0.000096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398858 0.000000 3 C 2.454565 1.405173 0.000000 4 C 2.861630 2.438887 1.405158 0.000000 5 C 2.555321 2.861643 2.454573 1.398873 0.000000 6 H 2.399221 3.638793 4.126558 3.638806 2.399231 7 H 1.096853 2.122616 3.411491 3.954679 3.587285 8 H 2.170543 1.096884 2.144533 3.413380 3.957036 9 H 3.433887 2.165657 1.091525 2.165655 3.433903 10 H 3.957024 3.413389 2.144528 1.096884 2.170542 11 H 3.587300 3.954690 3.411480 2.122611 1.096853 12 B 1.514010 2.524044 2.908088 2.524029 1.513981 6 7 8 9 10 6 H 0.000000 7 H 2.782465 0.000000 8 H 4.556601 2.434631 0.000000 9 H 5.218084 4.285377 2.453398 0.000000 10 H 4.556608 5.048205 4.283937 2.453414 0.000000 11 H 2.782524 4.565213 5.048214 4.285371 2.434594 12 B 1.218471 2.312844 3.527973 3.999613 3.527947 11 12 11 H 0.000000 12 B 2.312838 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.277621 -0.720678 0.000002 2 6 0 1.219486 0.676971 0.000000 3 6 0 0.000073 1.375213 -0.000005 4 6 0 -1.219401 0.677108 0.000008 5 6 0 -1.277699 -0.720551 -0.000001 6 1 0 -0.000131 -2.751345 -0.000008 7 1 0 2.282535 -1.160262 0.000008 8 1 0 2.142038 1.270312 0.000005 9 1 0 0.000140 2.466739 -0.000011 10 1 0 -2.141899 1.270533 0.000000 11 1 0 -2.282678 -1.159988 -0.000005 12 5 0 -0.000097 -1.532874 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096481 5.3413129 2.7120874 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725274651 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633764. SCF Done: E(RB3LYP) = -219.020522975 A.U. after 7 cycles Convg = 0.6647D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069483 0.000013071 0.000000227 2 6 -0.000030615 -0.000002393 0.000000040 3 6 0.000009174 0.000003132 0.000001156 4 6 0.000001880 -0.000033115 -0.000002427 5 6 -0.000025113 0.000084701 0.000000600 6 1 0.000001949 0.000006690 0.000000096 7 1 -0.000016858 0.000012882 -0.000000135 8 1 0.000007639 0.000000809 -0.000000346 9 1 -0.000009829 -0.000015540 0.000000280 10 1 -0.000001856 0.000007656 0.000000422 11 1 0.000019458 -0.000010406 0.000000246 12 5 -0.000025313 -0.000067487 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084701 RMS 0.000024489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049193 RMS 0.000011713 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.10D-07 DEPred=-6.63D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02256 Eigenvalues --- 0.02421 0.02468 0.02561 0.02684 0.13342 Eigenvalues --- 0.15927 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.20897 0.22000 0.22015 0.30241 0.32950 Eigenvalues --- 0.33713 0.33721 0.33724 0.34317 0.38034 Eigenvalues --- 0.42278 0.46434 0.46448 0.46943 0.47249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.30529173D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10583 -0.11578 0.00995 Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64346 -0.00002 0.00000 -0.00006 -0.00005 2.64341 R2 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R3 2.86106 0.00004 0.00004 0.00007 0.00012 2.86118 R4 2.65539 -0.00001 -0.00004 0.00000 -0.00004 2.65535 R5 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R6 2.65536 -0.00001 -0.00004 0.00001 -0.00002 2.65534 R7 2.06268 -0.00002 -0.00003 -0.00004 -0.00006 2.06262 R8 2.64349 -0.00003 0.00000 -0.00007 -0.00007 2.64342 R9 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R10 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R11 2.86101 0.00005 0.00005 0.00010 0.00015 2.86116 R12 2.30258 -0.00001 0.00002 -0.00002 0.00000 2.30257 A1 2.02472 0.00001 0.00006 0.00000 0.00005 2.02478 A2 2.09545 0.00000 -0.00002 0.00001 -0.00001 2.09545 A3 2.16301 -0.00001 -0.00004 0.00000 -0.00005 2.16296 A4 2.13240 0.00001 0.00007 -0.00003 0.00004 2.13244 A5 2.10077 0.00000 -0.00006 0.00002 -0.00004 2.10073 A6 2.05001 0.00000 -0.00001 0.00001 0.00000 2.05001 A7 2.10163 0.00001 -0.00006 0.00006 0.00000 2.10163 A8 2.09077 0.00000 0.00003 -0.00003 0.00001 2.09077 A9 2.09079 0.00000 0.00003 -0.00003 0.00000 2.09078 A10 2.13241 0.00001 0.00007 -0.00003 0.00004 2.13245 A11 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A12 2.10075 0.00000 -0.00005 0.00003 -0.00003 2.10072 A13 2.02469 0.00001 0.00006 0.00001 0.00007 2.02476 A14 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09545 A15 2.16304 -0.00001 -0.00005 -0.00002 -0.00006 2.16298 A16 2.00902 -0.00002 -0.00004 -0.00003 -0.00006 2.00896 A17 2.13705 0.00001 0.00002 0.00002 0.00004 2.13710 A18 2.13711 0.00001 0.00002 0.00000 0.00002 2.13713 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D6 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D12 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D13 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D14 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D15 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D16 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D17 -3.14158 0.00000 0.00001 -0.00004 -0.00002 3.14158 D18 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00001 D19 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D20 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 D22 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000093 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.178879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611899 -0.283762 0.000532 2 6 0 1.260311 0.955709 -0.000048 3 6 0 0.553396 2.170091 -0.001040 4 6 0 -0.851740 2.175243 -0.001492 5 6 0 -1.601073 0.994038 -0.000975 6 1 0 -1.510068 -1.403546 0.000575 7 1 0 1.262357 -1.166887 0.001300 8 1 0 2.355951 1.008287 0.000265 9 1 0 1.099191 3.115322 -0.001465 10 1 0 -1.353937 3.150430 -0.002268 11 1 0 -2.691097 1.115916 -0.001393 12 5 0 -0.900796 -0.348343 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398830 0.000000 3 C 2.454550 1.405152 0.000000 4 C 2.861633 2.438857 1.405145 0.000000 5 C 2.555390 2.861640 2.454554 1.398837 0.000000 6 H 2.399304 3.638829 4.126592 3.638836 2.399311 7 H 1.096817 2.122597 3.411459 3.954648 3.587315 8 H 2.170509 1.096902 2.144527 3.413367 3.957050 9 H 3.433836 2.165615 1.091492 2.165613 3.433842 10 H 3.957043 3.413370 2.144524 1.096902 2.170508 11 H 3.587322 3.954654 3.411454 2.122594 1.096817 12 B 1.514073 2.524071 2.908124 2.524063 1.514059 6 7 8 9 10 6 H 0.000000 7 H 2.782508 0.000000 8 H 4.556648 2.434611 0.000000 9 H 5.218084 4.285317 2.453374 0.000000 10 H 4.556652 5.048191 4.283930 2.453379 0.000000 11 H 2.782539 4.565194 5.048196 4.285313 2.434593 12 B 1.218468 2.312844 3.528009 3.999616 3.527996 11 12 11 H 0.000000 12 B 2.312841 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.277677 -0.720613 -0.000001 2 6 0 1.219448 0.677005 0.000000 3 6 0 0.000033 1.375203 0.000002 4 6 0 -1.219409 0.677067 -0.000003 5 6 0 -1.277713 -0.720555 0.000001 6 1 0 -0.000058 -2.751389 0.000001 7 1 0 2.282564 -1.160168 0.000000 8 1 0 2.141997 1.270382 0.000001 9 1 0 0.000063 2.466695 0.000005 10 1 0 -2.141933 1.270483 -0.000001 11 1 0 -2.282630 -1.160042 0.000005 12 5 0 -0.000045 -1.532921 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096452 5.3412506 2.7120706 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725258593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633764. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 6 cycles Convg = 0.3466D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003255 0.000003811 0.000000166 2 6 0.000002781 -0.000001555 0.000000208 3 6 0.000002124 -0.000002127 -0.000000555 4 6 -0.000007805 -0.000000707 0.000000937 5 6 0.000000665 0.000012950 -0.000000244 6 1 0.000003360 0.000007618 0.000000063 7 1 -0.000000447 -0.000002318 -0.000000135 8 1 -0.000001306 0.000002608 0.000000044 9 1 0.000001200 0.000002619 -0.000000137 10 1 0.000003419 0.000000494 -0.000000085 11 1 -0.000001897 -0.000002622 -0.000000178 12 5 -0.000005349 -0.000020768 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020768 RMS 0.000004857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010107 RMS 0.000002373 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.31D-08 DEPred=-1.18D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.01D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02159 0.02258 Eigenvalues --- 0.02421 0.02468 0.02561 0.02684 0.12982 Eigenvalues --- 0.15748 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.21115 0.21656 0.22003 0.31115 0.31848 Eigenvalues --- 0.33713 0.33723 0.33776 0.33958 0.35647 Eigenvalues --- 0.42280 0.46305 0.46445 0.47359 0.48071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10400 -0.10572 0.00085 0.00087 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64341 0.00000 0.00000 0.00001 0.00000 2.64341 R2 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R3 2.86118 0.00000 0.00001 0.00001 0.00002 2.86120 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65534 0.00000 0.00000 0.00001 0.00001 2.65535 R7 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R8 2.64342 0.00000 -0.00001 0.00000 -0.00001 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07269 R11 2.86116 0.00001 0.00001 0.00002 0.00003 2.86119 R12 2.30257 -0.00001 0.00000 -0.00003 -0.00003 2.30254 A1 2.02478 0.00000 0.00000 0.00001 0.00001 2.02479 A2 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A3 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 A4 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A5 2.10073 0.00000 0.00000 0.00001 0.00002 2.10075 A6 2.05001 0.00000 -0.00001 -0.00001 -0.00002 2.05000 A7 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A8 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A9 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A10 2.13245 0.00000 0.00000 0.00000 0.00000 2.13244 A11 2.05002 0.00000 -0.00001 -0.00001 -0.00002 2.05000 A12 2.10072 0.00000 0.00000 0.00002 0.00002 2.10074 A13 2.02476 0.00000 0.00000 0.00002 0.00002 2.02478 A14 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A15 2.16298 0.00000 0.00000 -0.00002 -0.00003 2.16295 A16 2.00896 0.00000 -0.00001 0.00000 -0.00001 2.00895 A17 2.13710 0.00000 0.00001 0.00001 0.00001 2.13711 A18 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-6.055705D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(6,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.0111 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0603 -DE/DX = 0.0 ! ! A3 A(7,1,12) 123.9285 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1798 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3631 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4571 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.7925 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.7929 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.4574 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3625 -DE/DX = 0.0 ! ! A13 A(4,5,11) 116.0103 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0602 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9295 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.105 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4467 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4484 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0002 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -180.0002 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0005 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0004 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0001 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0001 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611899 -0.283762 0.000532 2 6 0 1.260311 0.955709 -0.000048 3 6 0 0.553396 2.170091 -0.001040 4 6 0 -0.851740 2.175243 -0.001492 5 6 0 -1.601073 0.994038 -0.000975 6 1 0 -1.510068 -1.403546 0.000575 7 1 0 1.262357 -1.166887 0.001300 8 1 0 2.355951 1.008287 0.000265 9 1 0 1.099191 3.115322 -0.001465 10 1 0 -1.353937 3.150430 -0.002268 11 1 0 -2.691097 1.115916 -0.001393 12 5 0 -0.900796 -0.348343 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398830 0.000000 3 C 2.454550 1.405152 0.000000 4 C 2.861633 2.438857 1.405145 0.000000 5 C 2.555390 2.861640 2.454554 1.398837 0.000000 6 H 2.399304 3.638829 4.126592 3.638836 2.399311 7 H 1.096817 2.122597 3.411459 3.954648 3.587315 8 H 2.170509 1.096902 2.144527 3.413367 3.957050 9 H 3.433836 2.165615 1.091492 2.165613 3.433842 10 H 3.957043 3.413370 2.144524 1.096902 2.170508 11 H 3.587322 3.954654 3.411454 2.122594 1.096817 12 B 1.514073 2.524071 2.908124 2.524063 1.514059 6 7 8 9 10 6 H 0.000000 7 H 2.782508 0.000000 8 H 4.556648 2.434611 0.000000 9 H 5.218084 4.285317 2.453374 0.000000 10 H 4.556652 5.048191 4.283930 2.453379 0.000000 11 H 2.782539 4.565194 5.048196 4.285313 2.434593 12 B 1.218468 2.312844 3.528009 3.999616 3.527996 11 12 11 H 0.000000 12 B 2.312841 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.277677 -0.720613 -0.000001 2 6 0 1.219448 0.677005 0.000000 3 6 0 0.000033 1.375203 0.000002 4 6 0 -1.219409 0.677067 -0.000003 5 6 0 -1.277713 -0.720555 0.000001 6 1 0 -0.000058 -2.751389 0.000001 7 1 0 2.282564 -1.160168 0.000000 8 1 0 2.141997 1.270382 0.000001 9 1 0 0.000063 2.466695 0.000005 10 1 0 -2.141933 1.270483 -0.000001 11 1 0 -2.282630 -1.160042 0.000005 12 5 0 -0.000045 -1.532921 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096452 5.3412506 2.7120706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93106 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812599 0.574412 -0.037406 -0.031099 -0.011783 -0.026248 2 C 0.574412 4.860436 0.528385 -0.039742 -0.031099 0.001129 3 C -0.037406 0.528385 4.990310 0.528392 -0.037406 0.001589 4 C -0.031099 -0.039742 0.528392 4.860437 0.574406 0.001128 5 C -0.011783 -0.031099 -0.037406 0.574406 4.812589 -0.026247 6 H -0.026248 0.001129 0.001589 0.001128 -0.026247 0.957649 7 H 0.310662 -0.043544 0.008781 0.000827 0.003114 -0.002386 8 H -0.052679 0.322495 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054931 0.340043 -0.054931 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322495 -0.052679 -0.000189 11 H 0.003115 0.000827 0.008781 -0.043544 0.310662 -0.002386 12 B 0.559743 -0.017382 -0.078134 -0.017383 0.559752 0.320824 7 8 9 10 11 12 1 C 0.310662 -0.052679 0.006201 0.000212 0.003115 0.559743 2 C -0.043544 0.322495 -0.054931 0.007307 0.000827 -0.017382 3 C 0.008781 -0.070278 0.340043 -0.070278 0.008781 -0.078134 4 C 0.000827 0.007307 -0.054931 0.322495 -0.043544 -0.017383 5 C 0.003114 0.000212 0.006201 -0.052679 0.310662 0.559752 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320824 7 H 0.840724 -0.016108 -0.000283 0.000018 -0.000154 -0.060626 8 H -0.016108 0.836428 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803719 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836427 -0.016108 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016108 0.840727 -0.060628 12 B -0.060626 0.009124 0.000675 0.009124 -0.060628 3.844686 Mulliken atomic charges: 1 1 C -0.107728 2 C -0.108293 3 C -0.112779 4 C -0.108294 5 C -0.107724 6 H -0.224686 7 H -0.041027 8 H -0.026091 9 H -0.026484 10 H -0.026091 11 H -0.041028 12 B -0.069775 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148755 2 C -0.134384 3 C -0.139263 4 C -0.134385 5 C -0.148752 12 B -0.294461 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8885 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8456 Z= 0.0000 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8547 YY= -49.9598 ZZ= -41.9730 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4078 YY= -4.6973 ZZ= 3.2895 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 28.3866 ZZZ= 0.0000 XYY= 0.0006 XXY= 4.6396 XXZ= 0.0000 XZZ= 0.0001 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7246 YYYY= -431.1261 ZZZZ= -47.1654 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -0.0016 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8738 XXZZ= -70.9373 YYZZ= -73.2481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.883725258593D+02 E-N=-8.921768350228D+02 KE= 2.169336963082D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\19-N ov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine\\boratazene optimisation and frequency\\-1,1\C,0.6118 991064,-0.2837617492,0.0005320059\C,1.2603105289,0.9557088805,-0.00004 8331\C,0.5533957605,2.1700908626,-0.0010401062\C,-0.8517400135,2.17524 25082,-0.001491978\C,-1.6010727373,0.9940375107,-0.0009751236\H,-1.510 0675258,-1.403545968,0.0005751131\H,1.2623573948,-1.1668868376,0.00129 96267\H,2.3559513292,1.0082869326,0.000265233\H,1.0991909986,3.1153217 888,-0.0014645038\H,-1.3539369671,3.1504299971,-0.0022675196\H,-2.6910 966378,1.1159158486,-0.0013929262\B,-0.9007959568,-0.3483433743,0.0000 975098\\Version=EM64L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=3.466e- 09\RMSF=4.857e-06\Dipole=0.5598198,0.9695163,-0.0004367\Quadrupole=-0. 08831,-2.3573457,2.4456557,-1.9655424,0.0004477,0.0024286\PG=C01 [X(C5 H6B1)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 13:04:16 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------------------- boratazene optimisation and frequency ------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6118991064,-0.2837617492,0.0005320059 C,0,1.2603105289,0.9557088805,-0.000048331 C,0,0.5533957605,2.1700908626,-0.0010401062 C,0,-0.8517400135,2.1752425082,-0.001491978 C,0,-1.6010727373,0.9940375107,-0.0009751236 H,0,-1.5100675258,-1.403545968,0.0005751131 H,0,1.2623573948,-1.1668868376,0.0012996267 H,0,2.3559513292,1.0082869326,0.000265233 H,0,1.0991909986,3.1153217888,-0.0014645038 H,0,-1.3539369671,3.1504299971,-0.0022675196 H,0,-2.6910966378,1.1159158486,-0.0013929262 B,0,-0.9007959568,-0.3483433743,0.0000975098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5141 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4052 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0969 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4051 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.5141 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.2185 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.0111 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0603 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 123.9285 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1798 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3631 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4571 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4146 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.7925 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.7929 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1801 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 117.4574 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3625 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 116.0103 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.0602 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 123.9295 calculate D2E/DX2 analytically ! ! A16 A(1,12,5) 115.105 calculate D2E/DX2 analytically ! ! A17 A(1,12,6) 122.4467 calculate D2E/DX2 analytically ! ! A18 A(5,12,6) 122.4484 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9998 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,6) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,12,5) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,12,6) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,11) 179.9995 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) -0.0004 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,12) -179.9999 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,1) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,6) -179.9998 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,1) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,6) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611899 -0.283762 0.000532 2 6 0 1.260311 0.955709 -0.000048 3 6 0 0.553396 2.170091 -0.001040 4 6 0 -0.851740 2.175243 -0.001492 5 6 0 -1.601073 0.994038 -0.000975 6 1 0 -1.510068 -1.403546 0.000575 7 1 0 1.262357 -1.166887 0.001300 8 1 0 2.355951 1.008287 0.000265 9 1 0 1.099191 3.115322 -0.001465 10 1 0 -1.353937 3.150430 -0.002268 11 1 0 -2.691097 1.115916 -0.001393 12 5 0 -0.900796 -0.348343 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398830 0.000000 3 C 2.454550 1.405152 0.000000 4 C 2.861633 2.438857 1.405145 0.000000 5 C 2.555390 2.861640 2.454554 1.398837 0.000000 6 H 2.399304 3.638829 4.126592 3.638836 2.399311 7 H 1.096817 2.122597 3.411459 3.954648 3.587315 8 H 2.170509 1.096902 2.144527 3.413367 3.957050 9 H 3.433836 2.165615 1.091492 2.165613 3.433842 10 H 3.957043 3.413370 2.144524 1.096902 2.170508 11 H 3.587322 3.954654 3.411454 2.122594 1.096817 12 B 1.514073 2.524071 2.908124 2.524063 1.514059 6 7 8 9 10 6 H 0.000000 7 H 2.782508 0.000000 8 H 4.556648 2.434611 0.000000 9 H 5.218084 4.285317 2.453374 0.000000 10 H 4.556652 5.048191 4.283930 2.453379 0.000000 11 H 2.782539 4.565194 5.048196 4.285313 2.434593 12 B 1.218468 2.312844 3.528009 3.999616 3.527996 11 12 11 H 0.000000 12 B 2.312841 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 1.277677 -0.720613 -0.000001 2 6 0 1.219448 0.677005 0.000000 3 6 0 0.000033 1.375203 0.000002 4 6 0 -1.219409 0.677067 -0.000003 5 6 0 -1.277713 -0.720555 0.000001 6 1 0 -0.000058 -2.751389 0.000001 7 1 0 2.282564 -1.160168 0.000000 8 1 0 2.141997 1.270382 0.000001 9 1 0 0.000063 2.466695 0.000005 10 1 0 -2.141933 1.270483 -0.000001 11 1 0 -2.282630 -1.160042 0.000005 12 5 0 -0.000045 -1.532921 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096452 5.3412506 2.7120706 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725258593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633764. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 1 cycles Convg = 0.1836D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182121. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.13D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D-10 3.53D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.04D-13 8.87D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812599 0.574412 -0.037406 -0.031099 -0.011783 -0.026248 2 C 0.574412 4.860436 0.528385 -0.039742 -0.031099 0.001129 3 C -0.037406 0.528385 4.990310 0.528392 -0.037406 0.001589 4 C -0.031099 -0.039742 0.528392 4.860437 0.574406 0.001128 5 C -0.011783 -0.031099 -0.037406 0.574406 4.812589 -0.026247 6 H -0.026248 0.001129 0.001589 0.001128 -0.026247 0.957649 7 H 0.310662 -0.043544 0.008781 0.000827 0.003114 -0.002386 8 H -0.052679 0.322495 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054931 0.340043 -0.054931 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322495 -0.052679 -0.000189 11 H 0.003115 0.000827 0.008781 -0.043544 0.310662 -0.002386 12 B 0.559743 -0.017382 -0.078134 -0.017383 0.559752 0.320824 7 8 9 10 11 12 1 C 0.310662 -0.052679 0.006201 0.000212 0.003115 0.559743 2 C -0.043544 0.322495 -0.054931 0.007307 0.000827 -0.017382 3 C 0.008781 -0.070278 0.340043 -0.070278 0.008781 -0.078134 4 C 0.000827 0.007307 -0.054931 0.322495 -0.043544 -0.017383 5 C 0.003114 0.000212 0.006201 -0.052679 0.310662 0.559752 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320824 7 H 0.840725 -0.016108 -0.000283 0.000018 -0.000154 -0.060626 8 H -0.016108 0.836428 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803719 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836427 -0.016108 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016108 0.840727 -0.060628 12 B -0.060626 0.009124 0.000675 0.009124 -0.060628 3.844686 Mulliken atomic charges: 1 1 C -0.107728 2 C -0.108293 3 C -0.112778 4 C -0.108294 5 C -0.107724 6 H -0.224686 7 H -0.041027 8 H -0.026091 9 H -0.026484 10 H -0.026091 11 H -0.041028 12 B -0.069775 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148755 2 C -0.134385 3 C -0.139263 4 C -0.134385 5 C -0.148752 12 B -0.294461 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.221348 2 C 0.134978 3 C -0.261615 4 C 0.134984 5 C -0.221355 6 H -0.278528 7 H -0.093122 8 H -0.095707 9 H -0.072752 10 H -0.095706 11 H -0.093123 12 B 0.163293 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.314470 2 C 0.039272 3 C -0.334366 4 C 0.039278 5 C -0.314478 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115235 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8885 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8456 Z= 0.0000 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8547 YY= -49.9598 ZZ= -41.9730 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4078 YY= -4.6973 ZZ= 3.2895 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 28.3866 ZZZ= 0.0000 XYY= 0.0006 XXY= 4.6396 XXZ= 0.0000 XZZ= 0.0001 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7246 YYYY= -431.1261 ZZZZ= -47.1654 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -0.0016 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8739 XXZZ= -70.9373 YYZZ= -73.2481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.883725258593D+02 E-N=-8.921768318678D+02 KE= 2.169336954009D+02 Exact polarizability: 83.368 0.000 86.203 0.000 0.000 26.846 Approx polarizability: 136.482 0.000 142.529 0.000 0.000 40.287 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2695 -0.0006 -0.0004 0.0005 3.1511 4.5209 Low frequencies --- 371.2961 404.4161 565.0824 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 371.2961 404.4161 565.0824 Red. masses -- 2.6876 3.2194 5.7676 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3046 0.0000 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.23 -0.22 0.21 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.23 0.22 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 0.00 0.14 0.00 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.22 0.23 -0.22 0.00 5 6 0.00 0.00 0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 6 1 0.00 0.00 -0.62 0.00 0.00 0.00 0.29 0.00 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 8 1 0.00 0.00 0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.38 0.00 0.00 0.00 -0.21 0.00 0.00 10 1 0.00 0.00 0.20 0.00 0.00 0.52 0.31 -0.08 0.00 11 1 0.00 0.00 0.35 0.00 0.00 -0.36 -0.34 0.06 0.00 12 5 0.00 0.00 -0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.3387 607.6596 710.6884 Red. masses -- 6.2921 1.4179 2.2825 Frc consts -- 1.1975 0.3085 0.6792 IR Inten -- 0.0886 11.4079 3.3469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 2 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 3 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 4 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 5 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 7 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 8 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 0.00 0.31 0.00 0.00 0.00 -0.28 0.00 0.00 -0.59 10 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 11 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 755.8940 814.6878 873.4688 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1861 0.0000 27.8585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 3 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 7 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 10 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 11 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 905.9377 917.2001 950.7272 Red. masses -- 3.5401 1.2954 6.0052 Frc consts -- 1.7119 0.6421 3.1981 IR Inten -- 0.1171 0.8671 0.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 2 6 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 3 6 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 4 6 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 5 6 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 6 1 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 7 1 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 8 1 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.00 9 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 10 1 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 11 1 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.00 12 5 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 951.3722 960.3905 1012.2727 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8176 3.9347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.05 0.02 -0.10 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.13 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.13 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.02 -0.10 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 7 1 0.00 0.00 -0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 8 1 0.00 0.00 0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 10 1 0.00 0.00 -0.53 0.00 0.00 -0.53 -0.31 -0.25 0.00 11 1 0.00 0.00 0.45 0.00 0.00 0.38 0.14 -0.48 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7867 1175.1202 1179.8392 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3528 0.9438 1.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 2 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 3 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 4 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 5 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 7 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 8 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 9 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 10 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 11 1 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.4693 1333.4536 1449.0059 Red. masses -- 2.3768 2.2851 1.9902 Frc consts -- 2.1099 2.3940 2.4620 IR Inten -- 1.3498 30.6981 9.1255 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 2 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 3 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 5 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 6 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 7 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 8 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 9 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 10 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 11 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1462.9757 1564.6039 1591.9126 Red. masses -- 2.0550 4.1866 4.2807 Frc consts -- 2.5914 6.0384 6.3915 IR Inten -- 13.8616 7.2355 40.2287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 2 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 3 6 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 4 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 5 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 6 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 7 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 8 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 9 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 10 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 11 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.7072 3027.4594 3029.6598 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8613 5.8263 5.8541 IR Inten -- 368.3343 108.1354 0.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.00 0.41 -0.18 0.00 -0.45 0.20 0.00 8 1 0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 0.00 9 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 0.00 11 1 -0.02 -0.02 0.00 -0.41 -0.18 0.00 -0.45 -0.20 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3059.7452 3061.3386 3116.2465 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0107 6.2521 IR Inten -- 379.6655 10.0752 111.9911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 2 6 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 4 6 -0.04 0.02 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 5 6 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 7 1 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 0.00 8 1 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 0.00 9 1 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 0.00 10 1 0.41 -0.26 0.00 -0.34 0.22 0.00 -0.19 0.12 0.00 11 1 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 0.00 12 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.56033 337.88739 665.44772 X 1.00000 -0.00003 0.00000 Y 0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50965 5.34125 2.71207 Zero-point vibrational energy 246309.6 (Joules/Mol) 58.86942 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.86 813.03 817.71 874.29 (Kelvin) 1022.52 1087.56 1172.15 1256.73 1303.44 1319.64 1367.88 1368.81 1381.79 1456.43 1560.76 1690.73 1697.52 1766.05 1918.54 2084.79 2104.89 2251.11 2290.40 3520.26 4355.83 4359.00 4402.29 4404.58 4483.58 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099461 Thermal correction to Gibbs Free Energy= 0.066168 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 70.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.043 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.367023D-30 -30.435307 -70.079884 Total V=0 0.520264D+13 12.716224 29.280187 Vib (Bot) 0.142099D-42 -42.847409 -98.659806 Vib (Bot) 1 0.489900D+00 -0.309893 -0.713555 Vib (Bot) 2 0.439296D+00 -0.357243 -0.822582 Vib (Bot) 3 0.273681D+00 -0.562756 -1.295792 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304740 Vib (Bot) 5 0.243791D+00 -0.612981 -1.411442 Vib (V=0) 0.201429D+01 0.304121 0.700266 Vib (V=0) 1 0.120000D+01 0.079182 0.182323 Vib (V=0) 2 0.116557D+01 0.066538 0.153209 Vib (V=0) 3 0.107000D+01 0.029384 0.067660 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105627D+01 0.023774 0.054742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971483D+05 4.987435 11.483994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003233 0.000003819 0.000000166 2 6 0.000002736 -0.000001547 0.000000208 3 6 0.000002088 -0.000002143 -0.000000554 4 6 -0.000007780 -0.000000764 0.000000936 5 6 0.000000701 0.000012972 -0.000000244 6 1 0.000003361 0.000007618 0.000000064 7 1 -0.000000443 -0.000002318 -0.000000136 8 1 -0.000001285 0.000002607 0.000000044 9 1 0.000001206 0.000002624 -0.000000137 10 1 0.000003415 0.000000501 -0.000000085 11 1 -0.000001898 -0.000002621 -0.000000178 12 5 -0.000005335 -0.000020747 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020747 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010085 RMS 0.000002369 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01342 0.01533 0.01785 0.01979 0.02087 Eigenvalues --- 0.02258 0.02694 0.02706 0.03008 0.08588 Eigenvalues --- 0.10517 0.10666 0.11057 0.12595 0.12604 Eigenvalues --- 0.15784 0.17514 0.18774 0.21444 0.24520 Eigenvalues --- 0.29558 0.32623 0.32945 0.33167 0.33255 Eigenvalues --- 0.34433 0.37056 0.42941 0.43407 0.48248 Angle between quadratic step and forces= 25.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R2 2.07268 0.00000 0.00000 0.00001 0.00001 2.07269 R3 2.86118 0.00000 0.00000 0.00001 0.00001 2.86120 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65534 0.00000 0.00000 0.00001 0.00001 2.65535 R7 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R8 2.64342 0.00000 0.00000 -0.00001 -0.00001 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07268 0.00000 0.00000 0.00001 0.00001 2.07269 R11 2.86116 0.00001 0.00000 0.00004 0.00004 2.86120 R12 2.30257 -0.00001 0.00000 -0.00004 -0.00004 2.30253 A1 2.02478 0.00000 0.00000 0.00001 0.00001 2.02479 A2 2.09545 0.00000 0.00000 0.00001 0.00001 2.09545 A3 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 A4 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A5 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A6 2.05001 0.00000 0.00000 -0.00002 -0.00002 2.04999 A7 2.10163 0.00000 0.00000 0.00001 0.00001 2.10164 A8 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A9 2.09078 0.00000 0.00000 -0.00001 -0.00001 2.09077 A10 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A11 2.05002 0.00000 0.00000 -0.00003 -0.00003 2.04999 A12 2.10072 0.00000 0.00000 0.00003 0.00003 2.10075 A13 2.02476 0.00000 0.00000 0.00003 0.00003 2.02479 A14 2.09545 0.00000 0.00000 0.00001 0.00001 2.09545 A15 2.16298 0.00000 0.00000 -0.00004 -0.00004 2.16294 A16 2.00896 0.00000 0.00000 -0.00002 -0.00002 2.00894 A17 2.13710 0.00000 0.00000 0.00002 0.00002 2.13712 A18 2.13713 0.00000 0.00000 -0.00001 -0.00001 2.13712 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-8.149094D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(6,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.0111 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0603 -DE/DX = 0.0 ! ! A3 A(7,1,12) 123.9285 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1798 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3631 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4571 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.7925 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.7929 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.4574 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3625 -DE/DX = 0.0 ! ! A13 A(4,5,11) 116.0103 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0602 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9295 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.105 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4467 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4484 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0002 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0005 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0004 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0001 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0001 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0002 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0001 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 8 minutes 41.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 13:06:27 2012.