Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66365/Gau-21994.inp -scrdir=/home/scan-user-1/run/66365/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21995. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963958.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; ---------------------- Boratabenzene Opt+Freq ---------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -0.45902 0.27869 0. C 0.93614 0.27869 0. C 0.93603 2.69495 -0.0012 C -0.4588 2.69487 -0.00168 C -1.1564 1.48666 -0.00068 H -1.00878 -0.67363 0.00045 H 1.48565 -0.67382 0.00132 H 1.48623 3.64709 -0.00126 H -1.00892 3.64715 -0.00263 H -2.256 1.48685 -0.00086 B 1.63368 1.48644 0. H 2.81368 1.4858 0.00101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,7) 1.0997 estimate D2E/DX2 ! ! R5 R(2,11) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(3,11) 1.3954 estimate D2E/DX2 ! ! R9 R(4,5) 1.3951 estimate D2E/DX2 ! ! R10 R(4,9) 1.0998 estimate D2E/DX2 ! ! R11 R(5,10) 1.0996 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0086 estimate D2E/DX2 ! ! A6 A(7,2,11) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,8) 120.0249 estimate D2E/DX2 ! ! A8 A(4,3,11) 119.994 estimate D2E/DX2 ! ! A9 A(8,3,11) 119.9811 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.984 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,10) 119.992 estimate D2E/DX2 ! ! A16 A(2,11,3) 119.9942 estimate D2E/DX2 ! ! A17 A(2,11,12) 119.9775 estimate D2E/DX2 ! ! A18 A(3,11,12) 120.0283 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D2 D(5,1,2,11) 0.0323 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D4 D(6,1,2,11) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,11,3) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,11,12) 179.9432 estimate D2E/DX2 ! ! D11 D(7,2,11,3) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,11,12) 0.0223 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -179.9563 estimate D2E/DX2 ! ! D14 D(8,3,4,9) 0.0311 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 0.0131 estimate D2E/DX2 ! ! D16 D(11,3,4,9) -179.9995 estimate D2E/DX2 ! ! D17 D(4,3,11,2) 0.0341 estimate D2E/DX2 ! ! D18 D(4,3,11,12) -179.9659 estimate D2E/DX2 ! ! D19 D(8,3,11,2) -179.9964 estimate D2E/DX2 ! ! D20 D(8,3,11,12) 0.0036 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0376 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 179.9881 estimate D2E/DX2 ! ! D23 D(9,4,5,1) 179.975 estimate D2E/DX2 ! ! D24 D(9,4,5,10) 0.0007 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 -0.459016 0.278689 0.000000 2 6 0 0.936144 0.278689 0.000000 3 6 0 0.936028 2.694949 -0.001199 4 6 0 -0.458797 2.694871 -0.001678 5 6 0 -1.156398 1.486665 -0.000682 6 1 0 -1.008775 -0.673628 0.000450 7 1 0 1.485652 -0.673824 0.001315 8 1 0 1.486228 3.647092 -0.001258 9 1 0 -1.008919 3.647152 -0.002631 10 1 0 -2.256002 1.486848 -0.000862 11 5 0 1.633682 1.486440 0.000000 12 1 0 2.813681 1.485798 0.001014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.790065 2.416260 0.000000 4 C 2.416183 2.789946 1.394825 0.000000 5 C 1.394829 2.416183 2.416236 1.395138 0.000000 6 H 1.099610 2.165553 3.889675 3.413102 2.165331 7 H 2.165414 1.099655 3.413316 3.889601 3.412938 8 H 3.889745 3.413024 1.099680 2.165606 3.413344 9 H 3.413055 3.889707 2.165528 1.099761 2.165516 10 H 2.165365 3.413128 3.412999 2.165471 1.099604 11 B 2.416205 1.394712 1.395427 2.416356 2.790080 12 H 3.488218 2.232098 2.233300 3.488693 3.970080 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.989355 4.320917 0.000000 9 H 4.320781 4.989362 2.495147 0.000000 10 H 2.494641 4.320704 4.320988 2.494420 0.000000 11 B 3.412986 2.165330 2.165678 3.413506 3.889684 12 H 4.390250 2.535278 2.536400 4.391325 5.069684 11 12 11 B 0.000000 12 H 1.180000 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 1.206947 -0.667487 0.000010 2 6 0 1.209181 0.727671 -0.000378 3 6 0 -1.207077 0.731424 -0.000089 4 6 0 -1.209232 -0.663399 -0.000180 5 6 0 -0.002144 -1.362934 0.000266 6 1 0 2.158382 -1.218770 0.000027 7 1 0 2.162573 1.275654 0.000197 8 1 0 -2.158337 1.283148 0.000285 9 1 0 -2.162393 -1.211996 -0.000393 10 1 0 -0.004088 -2.462536 0.000393 11 5 0 0.002548 1.427142 0.000171 12 1 0 0.005079 2.607139 0.000856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7865684 5.6865077 2.8680510 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 192.9758101499 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=27633400. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.997194463 A.U. after 13 cycles Convg = 0.2571D-08 -V/T = 2.0067 ********************************************************************** 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 -- -9.98020 -9.98016 -9.97414 -9.92844 -9.92833 Alpha occ. eigenvalues -- -6.42761 -0.61044 -0.51702 -0.46434 -0.36762 Alpha occ. eigenvalues -- -0.32621 -0.29290 -0.20207 -0.19990 -0.19736 Alpha occ. eigenvalues -- -0.17148 -0.13720 -0.08446 -0.07650 -0.03204 Alpha occ. eigenvalues -- 0.00346 Alpha virt. eigenvalues -- 0.21811 0.24520 0.26916 0.31840 0.33657 Alpha virt. eigenvalues -- 0.35304 0.35506 0.39542 0.43773 0.47543 Alpha virt. eigenvalues -- 0.49482 0.51257 0.51770 0.60986 0.61979 Alpha virt. eigenvalues -- 0.67823 0.69630 0.73369 0.76334 0.78720 Alpha virt. eigenvalues -- 0.80198 0.80598 0.81552 0.86343 0.87057 Alpha virt. eigenvalues -- 0.92223 0.92881 0.94884 1.00087 1.00264 Alpha virt. eigenvalues -- 1.02568 1.02953 1.03709 1.08375 1.11239 Alpha virt. eigenvalues -- 1.12916 1.21390 1.24921 1.27970 1.30103 Alpha virt. eigenvalues -- 1.34058 1.41502 1.41528 1.41564 1.49466 Alpha virt. eigenvalues -- 1.56939 1.59879 1.62073 1.62418 1.64579 Alpha virt. eigenvalues -- 1.75319 1.87198 1.93356 2.06679 2.10942 Alpha virt. eigenvalues -- 2.12168 2.15224 2.15542 2.15810 2.20344 Alpha virt. eigenvalues -- 2.21703 2.25915 2.27371 2.44295 2.50552 Alpha virt. eigenvalues -- 2.51754 2.54779 2.55163 2.58149 2.58270 Alpha virt. eigenvalues -- 2.59978 2.60636 2.61283 2.67785 2.68632 Alpha virt. eigenvalues -- 2.68835 2.74084 2.76774 2.78905 2.85788 Alpha virt. eigenvalues -- 2.95378 2.98091 3.02121 3.19493 3.21012 Alpha virt. eigenvalues -- 3.28206 3.38169 3.40690 3.42205 3.53160 Alpha virt. eigenvalues -- 3.66488 3.69524 3.90464 4.18377 4.41764 Alpha virt. eigenvalues -- 4.42701 4.66372 4.70732 5.00727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887885 0.585362 -0.034843 -0.040909 0.517394 0.321535 2 C 0.585362 4.681943 -0.007675 -0.034810 -0.029834 -0.053724 3 C -0.034843 -0.007675 4.682808 0.585649 -0.029828 0.000315 4 C -0.040909 -0.034810 0.585649 4.887641 0.517162 0.007312 5 C 0.517394 -0.029834 -0.029828 0.517162 5.024269 -0.074810 6 H 0.321535 -0.053724 0.000315 0.007312 -0.074810 0.842803 7 H -0.046381 0.315300 0.004263 0.001082 0.009174 -0.015218 8 H 0.001082 0.004249 0.315317 -0.046376 0.009164 0.000023 9 H 0.007313 0.000314 -0.053766 0.321562 -0.074777 -0.000217 10 H -0.055575 0.005731 0.005731 -0.055553 0.341787 -0.009705 11 B -0.020333 0.593672 0.593094 -0.020263 -0.102954 0.011739 12 H 0.001906 -0.029781 -0.029791 0.001890 0.002504 -0.000329 7 8 9 10 11 12 1 C -0.046381 0.001082 0.007313 -0.055575 -0.020333 0.001906 2 C 0.315300 0.004249 0.000314 0.005731 0.593672 -0.029781 3 C 0.004263 0.315317 -0.053766 0.005731 0.593094 -0.029791 4 C 0.001082 -0.046376 0.321562 -0.055553 -0.020263 0.001890 5 C 0.009174 0.009164 -0.074777 0.341787 -0.102954 0.002504 6 H -0.015218 0.000023 -0.000217 -0.009705 0.011739 -0.000329 7 H 0.855375 -0.000325 0.000023 -0.000261 -0.069807 -0.006587 8 H -0.000325 0.855200 -0.015208 -0.000261 -0.069760 -0.006556 9 H 0.000023 -0.015208 0.842832 -0.009699 0.011717 -0.000328 10 H -0.000261 -0.000261 -0.009699 0.805305 0.001066 0.000022 11 B -0.069807 -0.069760 0.011717 0.001066 3.930268 0.306238 12 H -0.006587 -0.006556 -0.000328 0.000022 0.306238 0.994767 Mulliken atomic charges: 1 1 C -0.124437 2 C -0.030747 3 C -0.031276 4 C -0.124387 5 C -0.109252 6 H -0.029725 7 H -0.046639 8 H -0.046549 9 H -0.029766 10 H -0.028587 11 B -0.164679 12 H -0.233956 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154161 2 C -0.077386 3 C -0.077825 4 C -0.154154 5 C -0.137839 11 B -0.398635 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 477.7982 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0052 Y= -2.8028 Z= 0.0000 Tot= 2.8029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4079 YY= -49.5587 ZZ= -41.4237 XY= -0.0131 XZ= 0.0007 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3889 YY= -4.7619 ZZ= 3.3731 XY= -0.0131 XZ= 0.0007 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0135 YYY= -25.5309 ZZZ= 0.0003 XYY= -0.0360 XXY= -3.6111 XXZ= 0.0012 XZZ= -0.0034 YZZ= -1.9855 YYZ= -0.0045 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.2131 YYYY= -409.2057 ZZZZ= -45.9732 XXXY= -0.0308 XXXZ= 0.0022 YYYX= -0.1106 YYYZ= -0.0165 ZZZX= 0.0008 ZZZY= -0.0007 XXYY= -118.1202 XXZZ= -67.1289 YYZZ= -69.8229 XXYZ= 0.0020 YYXZ= 0.0007 ZZXY= -0.0090 N-N= 1.929758101499D+02 E-N=-9.020145981902D+02 KE= 2.175307014023D+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 0.002250152 -0.013989934 -0.000007953 2 6 -0.036089494 -0.075923084 0.000094924 3 6 -0.035499033 0.075338929 -0.000045484 4 6 0.001961833 0.013973419 0.000011691 5 6 -0.018562552 0.000128169 -0.000051513 6 1 -0.002430703 0.003640236 0.000006348 7 1 -0.008403909 -0.003744055 -0.000032925 8 1 -0.008458211 0.003756318 -0.000022925 9 1 -0.002369199 -0.003704751 0.000012003 10 1 0.004550578 -0.000006178 -0.000001685 11 5 0.081104481 0.000480955 0.000031385 12 1 0.021946057 0.000049976 0.000006135 ------------------------------------------------------------------- Cartesian Forces: Max 0.081104481 RMS 0.024741267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092174665 RMS 0.019128541 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 --- 0.02154 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02576 0.02683 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.33709 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=-4.24307473D-02 EMin= 2.15423429D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.06622132 RMS(Int)= 0.00146437 Iteration 2 RMS(Cart)= 0.00184519 RMS(Int)= 0.00025919 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00025919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00722 0.00000 0.01382 0.01381 2.65028 R2 2.63584 0.01516 0.00000 0.02210 0.02171 2.65755 R3 2.07796 -0.00194 0.00000 -0.00495 -0.00495 2.07302 R4 2.07805 -0.00096 0.00000 -0.00244 -0.00244 2.07560 R5 2.63562 0.09217 0.00000 0.18295 0.18334 2.81896 R6 2.63584 0.00738 0.00000 0.01409 0.01408 2.64991 R7 2.07809 -0.00098 0.00000 -0.00250 -0.00250 2.07559 R8 2.63697 0.09153 0.00000 0.18213 0.18252 2.81950 R9 2.63643 0.01502 0.00000 0.02185 0.02145 2.65788 R10 2.07825 -0.00202 0.00000 -0.00517 -0.00517 2.07308 R11 2.07795 -0.00455 0.00000 -0.01162 -0.01162 2.06633 R12 2.22988 0.02195 0.00000 0.06992 0.06992 2.29980 A1 2.09437 0.00954 0.00000 0.02182 0.02141 2.11577 A2 2.09435 -0.00069 0.00000 0.00862 0.00883 2.10317 A3 2.09447 -0.00885 0.00000 -0.03044 -0.03023 2.06424 A4 2.09406 -0.00703 0.00000 -0.04316 -0.04335 2.05071 A5 2.09455 -0.00495 0.00000 -0.00475 -0.00436 2.09019 A6 2.09458 0.01198 0.00000 0.04791 0.04771 2.14229 A7 2.09483 -0.00713 0.00000 -0.04349 -0.04369 2.05114 A8 2.09429 -0.00487 0.00000 -0.00460 -0.00421 2.09008 A9 2.09407 0.01200 0.00000 0.04809 0.04790 2.14196 A10 2.09448 0.00956 0.00000 0.02178 0.02137 2.11585 A11 2.09459 -0.00072 0.00000 0.00854 0.00874 2.10334 A12 2.09411 -0.00884 0.00000 -0.03032 -0.03012 2.06400 A13 2.09440 0.01335 0.00000 0.02238 0.02157 2.11597 A14 2.09453 -0.00668 0.00000 -0.01122 -0.01081 2.08372 A15 2.09426 -0.00667 0.00000 -0.01116 -0.01076 2.08349 A16 2.09429 -0.02262 0.00000 -0.05663 -0.05579 2.03850 A17 2.09400 0.01138 0.00000 0.02865 0.02823 2.12223 A18 2.09489 0.01124 0.00000 0.02799 0.02756 2.12245 D1 3.14078 0.00003 0.00000 0.00034 0.00032 3.14110 D2 0.00056 -0.00001 0.00000 -0.00018 -0.00019 0.00038 D3 -0.00091 0.00003 0.00000 0.00032 0.00031 -0.00060 D4 -3.14112 -0.00001 0.00000 -0.00020 -0.00020 -3.14132 D5 0.00026 -0.00001 0.00000 -0.00015 -0.00015 0.00011 D6 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D7 -3.14124 0.00000 0.00000 -0.00013 -0.00014 -3.14138 D8 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D9 -0.00099 0.00003 0.00000 0.00039 0.00039 -0.00060 D10 3.14060 0.00002 0.00000 0.00032 0.00033 3.14093 D11 -3.14120 0.00001 0.00000 -0.00006 -0.00007 -3.14128 D12 0.00039 0.00000 0.00000 -0.00013 -0.00013 0.00025 D13 -3.14083 -0.00003 0.00000 -0.00033 -0.00032 -3.14116 D14 0.00054 -0.00002 0.00000 -0.00017 -0.00017 0.00038 D15 0.00023 -0.00002 0.00000 -0.00014 -0.00013 0.00010 D16 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14156 D17 0.00060 -0.00002 0.00000 -0.00022 -0.00022 0.00037 D18 -3.14100 -0.00001 0.00000 -0.00016 -0.00016 -3.14116 D19 -3.14153 -0.00001 0.00000 -0.00006 -0.00005 -3.14158 D20 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D21 -0.00066 0.00001 0.00000 0.00029 0.00030 -0.00036 D22 3.14138 0.00001 0.00000 0.00013 0.00013 3.14152 D23 3.14116 0.00000 0.00000 0.00013 0.00014 3.14130 D24 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.092175 0.000015 NO RMS Force 0.019129 0.000010 NO Maximum Displacement 0.234623 0.000060 NO RMS Displacement 0.065692 0.000040 NO Predicted change in Energy=-2.307265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462688 0.261238 0.000041 2 6 0 0.939051 0.216028 0.000230 3 6 0 0.939129 2.757330 -0.001164 4 6 0 -0.462419 2.712228 -0.001589 5 6 0 -1.152576 1.486709 -0.000787 6 1 0 -1.049682 -0.665493 0.000442 7 1 0 1.414494 -0.774100 0.001370 8 1 0 1.415067 3.747214 -0.001413 9 1 0 -1.049516 3.638934 -0.002503 10 1 0 -2.246031 1.486914 -0.001075 11 5 0 1.720837 1.486490 0.000035 12 1 0 2.937838 1.486244 0.000881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402468 0.000000 3 C 2.862791 2.541302 0.000000 4 C 2.450991 2.862715 1.402274 0.000000 5 C 1.406316 2.447352 2.447388 1.406490 0.000000 6 H 1.096993 2.175348 3.958673 3.428394 2.154661 7 H 2.143767 1.098363 3.563282 3.959456 3.420688 8 H 3.959545 3.563126 1.098356 2.143863 3.420917 9 H 3.428295 3.958622 2.175301 1.097027 2.154692 10 H 2.163930 3.429271 3.429169 2.163947 1.093455 11 B 2.503802 1.491731 1.492014 2.503806 2.873412 12 H 3.614446 2.368248 2.368650 3.614525 4.090414 6 7 8 9 10 6 H 0.000000 7 H 2.466568 0.000000 8 H 5.054402 4.521315 0.000000 9 H 4.304428 5.054328 2.466961 0.000000 10 H 2.462541 4.302514 4.302627 2.462283 0.000000 11 B 3.508106 2.281252 2.281309 3.508259 3.966868 12 H 4.531037 2.725754 2.725953 4.531344 5.183870 11 12 11 B 0.000000 12 H 1.217002 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 1.225417 -0.678061 0.000020 2 6 0 1.270653 0.723677 -0.000250 3 6 0 -1.270649 0.723803 -0.000069 4 6 0 -1.225574 -0.677746 -0.000091 5 6 0 -0.000068 -1.367925 0.000163 6 1 0 2.152137 -1.265073 0.000027 7 1 0 2.260791 1.199101 0.000131 8 1 0 -2.260524 1.199760 0.000150 9 1 0 -2.152291 -1.264825 -0.000250 10 1 0 -0.000293 -2.461381 0.000212 11 5 0 0.000207 1.505487 0.000103 12 1 0 0.000475 2.722489 0.000575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5730121 5.3518274 2.7300904 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 188.8424968595 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=27634004. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.019599079 A.U. after 12 cycles Convg = 0.1501D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004891520 0.001138166 -0.000012917 2 6 -0.007947540 -0.009902496 0.000057459 3 6 -0.007740615 0.009755604 0.000006492 4 6 0.004732712 -0.001174264 0.000009464 5 6 -0.004815081 0.000073264 -0.000029304 6 1 -0.000713265 0.001030490 0.000004895 7 1 -0.002898727 -0.000213862 -0.000020537 8 1 -0.002928400 0.000230374 -0.000011112 9 1 -0.000692312 -0.001037235 0.000007998 10 1 0.000796704 -0.000007035 -0.000000190 11 5 0.015528675 0.000091680 -0.000004050 12 1 0.001786328 0.000015315 -0.000008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.015528675 RMS 0.004261208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012968104 RMS 0.002962138 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= -2.24D-02 DEPred=-2.31D-02 R= 9.71D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02257 Eigenvalues --- 0.02411 0.02459 0.02565 0.02683 0.15886 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21692 0.22000 0.22013 0.26399 0.33681 Eigenvalues --- 0.33710 0.33719 0.33725 0.33732 0.40513 Eigenvalues --- 0.42313 0.46006 0.46450 0.46462 0.48103 RFO step: Lambda=-5.51525266D-04 EMin= 2.15421037D-02 Quartic linear search produced a step of 0.22751. Iteration 1 RMS(Cart)= 0.02079581 RMS(Int)= 0.00030160 Iteration 2 RMS(Cart)= 0.00036680 RMS(Int)= 0.00008803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65028 -0.00214 0.00314 -0.00842 -0.00529 2.64499 R2 2.65755 -0.00068 0.00494 -0.00815 -0.00335 2.65420 R3 2.07302 -0.00049 -0.00113 -0.00083 -0.00195 2.07106 R4 2.07560 -0.00106 -0.00056 -0.00339 -0.00395 2.07166 R5 2.81896 0.01297 0.04171 -0.00069 0.04115 2.86012 R6 2.64991 -0.00205 0.00320 -0.00824 -0.00504 2.64487 R7 2.07559 -0.00106 -0.00057 -0.00338 -0.00395 2.07165 R8 2.81950 0.01283 0.04153 -0.00078 0.04087 2.86037 R9 2.65788 -0.00076 0.00488 -0.00832 -0.00357 2.65431 R10 2.07308 -0.00051 -0.00118 -0.00085 -0.00202 2.07106 R11 2.06633 -0.00080 -0.00264 -0.00067 -0.00331 2.06302 R12 2.29980 0.00179 0.01591 -0.00438 0.01152 2.31132 A1 2.11577 0.00329 0.00487 0.01041 0.01515 2.13092 A2 2.10317 -0.00045 0.00201 0.00091 0.00299 2.10617 A3 2.06424 -0.00284 -0.00688 -0.01133 -0.01814 2.04610 A4 2.05071 -0.00284 -0.00986 -0.01707 -0.02700 2.02370 A5 2.09019 0.00007 -0.00099 0.00531 0.00445 2.09464 A6 2.14229 0.00277 0.01085 0.01177 0.02255 2.16484 A7 2.05114 -0.00289 -0.00994 -0.01733 -0.02734 2.02380 A8 2.09008 0.00009 -0.00096 0.00537 0.00455 2.09463 A9 2.14196 0.00280 0.01090 0.01196 0.02279 2.16475 A10 2.11585 0.00328 0.00486 0.01032 0.01505 2.13090 A11 2.10334 -0.00046 0.00199 0.00086 0.00292 2.10626 A12 2.06400 -0.00282 -0.00685 -0.01119 -0.01797 2.04602 A13 2.11597 -0.00073 0.00491 -0.01615 -0.01152 2.10445 A14 2.08372 0.00036 -0.00246 0.00803 0.00570 2.08942 A15 2.08349 0.00037 -0.00245 0.00813 0.00582 2.08931 A16 2.03850 -0.00599 -0.01269 -0.01527 -0.02767 2.01083 A17 2.12223 0.00301 0.00642 0.00772 0.01400 2.13623 A18 2.12245 0.00298 0.00627 0.00755 0.01367 2.13613 D1 3.14110 0.00001 0.00007 0.00066 0.00071 -3.14138 D2 0.00038 -0.00001 -0.00004 -0.00042 -0.00046 -0.00008 D3 -0.00060 0.00001 0.00007 0.00070 0.00075 0.00016 D4 -3.14132 -0.00001 -0.00004 -0.00038 -0.00042 3.14145 D5 0.00011 0.00000 -0.00003 -0.00032 -0.00036 -0.00025 D6 3.14142 0.00000 0.00000 0.00010 0.00011 3.14153 D7 -3.14138 0.00000 -0.00003 -0.00036 -0.00041 3.14140 D8 -0.00007 0.00000 0.00001 0.00006 0.00006 0.00000 D9 -0.00060 0.00001 0.00009 0.00079 0.00087 0.00026 D10 3.14093 0.00001 0.00007 0.00078 0.00086 -3.14140 D11 -3.14128 0.00000 -0.00002 -0.00033 -0.00037 3.14153 D12 0.00025 0.00000 -0.00003 -0.00034 -0.00038 -0.00013 D13 -3.14116 -0.00001 -0.00007 -0.00070 -0.00076 3.14127 D14 0.00038 -0.00001 -0.00004 -0.00042 -0.00045 -0.00008 D15 0.00010 0.00000 -0.00003 -0.00026 -0.00029 -0.00019 D16 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D17 0.00037 -0.00001 -0.00005 -0.00045 -0.00050 -0.00013 D18 -3.14116 -0.00001 -0.00004 -0.00045 -0.00049 3.14153 D19 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14158 D20 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D21 -0.00036 0.00001 0.00007 0.00067 0.00075 0.00039 D22 3.14152 0.00000 0.00003 0.00025 0.00028 -3.14139 D23 3.14130 0.00001 0.00003 0.00041 0.00045 -3.14144 D24 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.012968 0.000015 NO RMS Force 0.002962 0.000010 NO Maximum Displacement 0.070202 0.000060 NO RMS Displacement 0.020743 0.000040 NO Predicted change in Energy=-6.790854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457536 0.266815 0.000107 2 6 0 0.940921 0.208557 0.000744 3 6 0 0.941093 2.764634 -0.000966 4 6 0 -0.457309 2.706635 -0.001363 5 6 0 -1.153583 1.486758 -0.001075 6 1 0 -1.055399 -0.651708 0.000467 7 1 0 1.379182 -0.796303 0.001450 8 1 0 1.379637 3.769365 -0.001564 9 1 0 -1.055089 3.625209 -0.002149 10 1 0 -2.245287 1.486909 -0.001595 11 5 0 1.751887 1.486461 0.000050 12 1 0 2.974987 1.486404 0.000364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399670 0.000000 3 C 2.862737 2.556078 0.000000 4 C 2.439820 2.862769 1.399605 0.000000 5 C 1.404544 2.453721 2.453698 1.404598 0.000000 6 H 1.095959 2.173787 3.956941 3.411185 2.140720 7 H 2.122205 1.096274 3.587785 3.955159 3.409879 8 H 3.955131 3.587733 1.096268 2.122208 3.409911 9 H 3.411141 3.956965 2.173783 1.095956 2.140718 10 H 2.164413 3.433090 3.433017 2.164393 1.091704 11 B 2.523705 1.513508 1.513643 2.523762 2.905470 12 H 3.642748 2.402149 2.402207 3.642750 4.128570 6 7 8 9 10 6 H 0.000000 7 H 2.438872 0.000000 8 H 5.047305 4.565668 0.000000 9 H 4.276918 5.047322 2.438990 0.000000 10 H 2.447350 4.283672 4.283652 2.447223 0.000000 11 B 3.528828 2.312990 2.313055 3.528933 3.997175 12 H 4.562405 2.785201 2.785149 4.562457 5.220275 11 12 11 B 0.000000 12 H 1.223100 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 1.219680 -0.677788 0.000024 2 6 0 1.278255 0.720656 0.000101 3 6 0 -1.277823 0.721408 0.000020 4 6 0 -1.220140 -0.677008 0.000109 5 6 0 -0.000421 -1.373558 -0.000120 6 1 0 2.138068 -1.275859 0.000022 7 1 0 2.283214 1.158690 0.000003 8 1 0 -2.282454 1.160179 -0.000101 9 1 0 -2.138850 -1.274580 0.000132 10 1 0 -0.000820 -2.465262 -0.000232 11 5 0 0.000535 1.531912 -0.000081 12 1 0 0.000869 2.755012 -0.000224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5112550 5.3400519 2.7121515 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 188.3751236134 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=27634004. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020504119 A.U. after 11 cycles Convg = 0.2381D-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 0.000823006 0.000737641 -0.000008174 2 6 -0.001151896 -0.000245596 -0.000016454 3 6 -0.001086954 0.000193533 -0.000002186 4 6 0.000784111 -0.000763677 -0.000025596 5 6 -0.000797004 0.000022358 0.000025995 6 1 0.000203138 -0.000786677 -0.000002035 7 1 0.000292168 -0.000226389 0.000007573 8 1 0.000288130 0.000232156 0.000007199 9 1 0.000207660 0.000792576 -0.000001166 10 1 0.000040278 -0.000005278 0.000004523 11 5 0.002186266 0.000050532 0.000010740 12 1 -0.001788903 -0.000001178 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186266 RMS 0.000650904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001788903 RMS 0.000373628 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= -9.05D-04 DEPred=-6.79D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 9.30D-02 DXNew= 8.4853D-01 2.7899D-01 Trust test= 1.33D+00 RLast= 9.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02255 Eigenvalues --- 0.02420 0.02468 0.02561 0.02683 0.14948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16227 Eigenvalues --- 0.20945 0.22000 0.22010 0.26621 0.33580 Eigenvalues --- 0.33716 0.33719 0.33731 0.33863 0.36158 Eigenvalues --- 0.42280 0.45142 0.46450 0.46462 0.47314 RFO step: Lambda=-2.88496810D-05 EMin= 2.15420215D-02 Quartic linear search produced a step of -0.01753. Iteration 1 RMS(Cart)= 0.00199316 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64499 -0.00063 0.00009 -0.00143 -0.00134 2.64365 R2 2.65420 0.00055 0.00006 0.00114 0.00120 2.65540 R3 2.07106 0.00055 0.00003 0.00155 0.00158 2.07265 R4 2.07166 0.00032 0.00007 0.00085 0.00092 2.07258 R5 2.86012 0.00021 -0.00072 0.00150 0.00078 2.86090 R6 2.64487 -0.00060 0.00009 -0.00137 -0.00128 2.64359 R7 2.07165 0.00033 0.00007 0.00086 0.00093 2.07258 R8 2.86037 0.00015 -0.00072 0.00137 0.00066 2.86103 R9 2.65431 0.00053 0.00006 0.00110 0.00116 2.65547 R10 2.07106 0.00055 0.00004 0.00156 0.00159 2.07265 R11 2.06302 -0.00004 0.00006 -0.00020 -0.00014 2.06288 R12 2.31132 -0.00179 -0.00020 -0.00640 -0.00660 2.30473 A1 2.13092 0.00020 -0.00027 0.00133 0.00106 2.13198 A2 2.10617 -0.00072 -0.00005 -0.00423 -0.00428 2.10188 A3 2.04610 0.00052 0.00032 0.00290 0.00322 2.04932 A4 2.02370 0.00016 0.00047 0.00044 0.00091 2.02461 A5 2.09464 0.00005 -0.00008 0.00024 0.00016 2.09480 A6 2.16484 -0.00021 -0.00040 -0.00068 -0.00107 2.16377 A7 2.02380 0.00015 0.00048 0.00039 0.00087 2.02467 A8 2.09463 0.00005 -0.00008 0.00024 0.00016 2.09479 A9 2.16475 -0.00020 -0.00040 -0.00064 -0.00103 2.16372 A10 2.13090 0.00020 -0.00026 0.00134 0.00107 2.13197 A11 2.10626 -0.00073 -0.00005 -0.00428 -0.00433 2.10193 A12 2.04602 0.00053 0.00032 0.00294 0.00326 2.04928 A13 2.10445 -0.00044 0.00020 -0.00205 -0.00185 2.10260 A14 2.08942 0.00022 -0.00010 0.00099 0.00089 2.09031 A15 2.08931 0.00023 -0.00010 0.00106 0.00096 2.09027 A16 2.01083 -0.00006 0.00049 -0.00110 -0.00061 2.01022 A17 2.13623 0.00003 -0.00025 0.00054 0.00030 2.13653 A18 2.13613 0.00003 -0.00024 0.00055 0.00031 2.13644 D1 -3.14138 -0.00001 -0.00001 -0.00024 -0.00026 3.14155 D2 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00005 D3 0.00016 0.00000 -0.00001 -0.00012 -0.00013 0.00003 D4 3.14145 0.00000 0.00001 0.00015 0.00016 -3.14157 D5 -0.00025 0.00001 0.00001 0.00036 0.00036 0.00011 D6 3.14153 0.00000 0.00000 0.00013 0.00013 -3.14152 D7 3.14140 0.00001 0.00001 0.00024 0.00024 -3.14154 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 0.00026 -0.00001 -0.00002 -0.00025 -0.00027 0.00000 D10 -3.14140 0.00000 -0.00002 -0.00018 -0.00019 -3.14159 D11 3.14153 0.00000 0.00001 0.00004 0.00005 3.14158 D12 -0.00013 0.00000 0.00001 0.00012 0.00013 0.00000 D13 3.14127 0.00001 0.00001 0.00039 0.00040 -3.14151 D14 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00004 D15 -0.00019 0.00001 0.00001 0.00026 0.00027 0.00008 D16 -3.14154 0.00000 0.00000 -0.00009 -0.00009 3.14156 D17 -0.00013 0.00000 0.00001 0.00011 0.00012 -0.00001 D18 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D19 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D20 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D21 0.00039 -0.00001 -0.00001 -0.00051 -0.00052 -0.00013 D22 -3.14139 -0.00001 0.00000 -0.00028 -0.00029 3.14151 D23 -3.14144 0.00000 -0.00001 -0.00017 -0.00017 3.14157 D24 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.001789 0.000015 NO RMS Force 0.000374 0.000010 NO Maximum Displacement 0.006694 0.000060 NO RMS Displacement 0.001994 0.000040 NO Predicted change in Energy=-1.469608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457482 0.266907 0.000035 2 6 0 0.940257 0.208477 0.000601 3 6 0 0.940464 2.764700 -0.001031 4 6 0 -0.457254 2.706525 -0.001539 5 6 0 -1.154965 1.486761 -0.000948 6 1 0 -1.051992 -0.654787 0.000415 7 1 0 1.379488 -0.796493 0.001401 8 1 0 1.379937 3.769564 -0.001494 9 1 0 -1.051638 3.628302 -0.002320 10 1 0 -2.246593 1.486880 -0.001296 11 5 0 1.751836 1.486483 0.000094 12 1 0 2.971445 1.486417 0.000550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398960 0.000000 3 C 2.862381 2.556223 0.000000 4 C 2.439619 2.862392 1.398928 0.000000 5 C 1.405179 2.454377 2.454373 1.405213 0.000000 6 H 1.096797 2.171240 3.957623 3.413523 2.144023 7 H 2.122564 1.096763 3.588153 3.955346 3.411261 8 H 3.955340 3.588127 1.096762 2.122573 3.411292 9 H 3.413503 3.957633 2.171239 1.096798 2.144032 10 H 2.165469 3.433705 3.433680 2.165472 1.091628 11 B 2.523579 1.513922 1.513990 2.523606 2.906801 12 H 3.639333 2.399761 2.399770 3.639319 4.126410 6 7 8 9 10 6 H 0.000000 7 H 2.435606 0.000000 8 H 5.048679 4.566057 0.000000 9 H 4.283090 5.048682 2.435674 0.000000 10 H 2.452308 4.285121 4.285132 2.452266 0.000000 11 B 3.527959 2.313141 2.313173 3.528011 3.998430 12 H 4.557719 2.783165 2.783103 4.557727 5.218039 11 12 11 B 0.000000 12 H 1.219609 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 1.219743 -0.677135 -0.000022 2 6 0 1.278167 0.720605 -0.000002 3 6 0 -1.278056 0.720802 0.000001 4 6 0 -1.219876 -0.676916 -0.000035 5 6 0 -0.000110 -1.374622 0.000030 6 1 0 2.141439 -1.271642 -0.000014 7 1 0 2.283136 1.159839 -0.000005 8 1 0 -2.282921 1.160270 0.000021 9 1 0 -2.141651 -1.271304 -0.000009 10 1 0 -0.000224 -2.466251 0.000080 11 5 0 0.000158 1.532179 0.000013 12 1 0 0.000220 2.751788 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117685 5.3385300 2.7118831 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 188.3651985581 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=27634004. SCF Done: E(RB3LYP) = -219.020521785 A.U. after 8 cycles Convg = 0.3758D-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 0.000081343 0.000243365 0.000007806 2 6 -0.000283429 -0.000021071 -0.000002931 3 6 -0.000252837 -0.000005416 -0.000003135 4 6 0.000059170 -0.000257380 0.000011942 5 6 -0.000198988 0.000014868 -0.000008743 6 1 0.000054841 -0.000098206 0.000000133 7 1 0.000065990 0.000011992 -0.000000656 8 1 0.000062443 -0.000010412 -0.000001520 9 1 0.000057441 0.000099549 -0.000001110 10 1 0.000060901 -0.000001761 -0.000002246 11 5 0.000724682 0.000026460 -0.000000026 12 1 -0.000431555 -0.000001988 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724682 RMS 0.000172452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000431554 RMS 0.000086058 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= -1.77D-05 DEPred=-1.47D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.4025D-02 Trust test= 1.20D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02255 Eigenvalues --- 0.02420 0.02467 0.02561 0.02683 0.14293 Eigenvalues --- 0.14978 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19389 0.22000 0.22157 0.24737 0.33551 Eigenvalues --- 0.33717 0.33719 0.33741 0.34143 0.36096 Eigenvalues --- 0.42278 0.46428 0.46460 0.46741 0.47327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.57790570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25082 -0.25082 Iteration 1 RMS(Cart)= 0.00052551 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64365 -0.00006 -0.00034 0.00014 -0.00020 2.64346 R2 2.65540 -0.00003 0.00030 -0.00035 -0.00005 2.65536 R3 2.07265 0.00005 0.00040 -0.00016 0.00024 2.07288 R4 2.07258 0.00002 0.00023 -0.00015 0.00008 2.07266 R5 2.86090 0.00003 0.00020 0.00011 0.00030 2.86120 R6 2.64359 -0.00005 -0.00032 0.00016 -0.00016 2.64343 R7 2.07258 0.00002 0.00023 -0.00015 0.00008 2.07266 R8 2.86103 0.00001 0.00016 0.00006 0.00022 2.86125 R9 2.65547 -0.00005 0.00029 -0.00038 -0.00009 2.65538 R10 2.07265 0.00005 0.00040 -0.00016 0.00024 2.07288 R11 2.06288 -0.00006 -0.00004 -0.00021 -0.00024 2.06264 R12 2.30473 -0.00043 -0.00165 -0.00053 -0.00218 2.30254 A1 2.13198 0.00009 0.00027 0.00028 0.00055 2.13253 A2 2.10188 -0.00015 -0.00107 -0.00009 -0.00116 2.10072 A3 2.04932 0.00006 0.00081 -0.00019 0.00061 2.04993 A4 2.02461 0.00003 0.00023 0.00002 0.00025 2.02486 A5 2.09480 0.00008 0.00004 0.00045 0.00049 2.09529 A6 2.16377 -0.00011 -0.00027 -0.00046 -0.00073 2.16304 A7 2.02467 0.00002 0.00022 -0.00001 0.00021 2.02488 A8 2.09479 0.00008 0.00004 0.00046 0.00050 2.09529 A9 2.16372 -0.00011 -0.00026 -0.00044 -0.00070 2.16301 A10 2.13197 0.00009 0.00027 0.00028 0.00055 2.13252 A11 2.10193 -0.00015 -0.00109 -0.00010 -0.00119 2.10074 A12 2.04928 0.00006 0.00082 -0.00018 0.00064 2.04992 A13 2.10260 -0.00016 -0.00046 -0.00054 -0.00100 2.10160 A14 2.09031 0.00008 0.00022 0.00026 0.00049 2.09080 A15 2.09027 0.00008 0.00024 0.00028 0.00052 2.09078 A16 2.01022 -0.00018 -0.00015 -0.00092 -0.00108 2.00914 A17 2.13653 0.00009 0.00007 0.00045 0.00052 2.13705 A18 2.13644 0.00009 0.00008 0.00048 0.00056 2.13700 D1 3.14155 0.00000 -0.00006 0.00015 0.00008 -3.14155 D2 -0.00005 0.00000 0.00001 0.00007 0.00008 0.00003 D3 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D4 -3.14157 0.00000 0.00004 -0.00008 -0.00004 3.14157 D5 0.00011 0.00000 0.00009 -0.00028 -0.00019 -0.00007 D6 -3.14152 0.00000 0.00003 -0.00015 -0.00012 3.14155 D7 -3.14154 0.00000 0.00006 -0.00013 -0.00007 3.14157 D8 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D9 0.00000 0.00000 -0.00007 0.00007 0.00001 0.00000 D10 -3.14159 0.00000 -0.00005 0.00005 0.00000 -3.14159 D11 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D12 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00001 D13 -3.14151 0.00000 0.00010 -0.00023 -0.00013 3.14154 D14 -0.00004 0.00000 0.00001 0.00004 0.00005 0.00001 D15 0.00008 0.00000 0.00007 -0.00019 -0.00012 -0.00004 D16 3.14156 0.00000 -0.00002 0.00008 0.00006 -3.14157 D17 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 D18 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D19 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D20 -0.00002 0.00000 -0.00003 0.00006 0.00003 0.00001 D21 -0.00013 0.00000 -0.00013 0.00034 0.00021 0.00008 D22 3.14151 0.00000 -0.00007 0.00021 0.00014 -3.14154 D23 3.14157 0.00000 -0.00004 0.00008 0.00003 -3.14158 D24 0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000432 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.001689 0.000060 NO RMS Displacement 0.000526 0.000040 NO Predicted change in Energy=-1.163871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457569 0.267282 0.000084 2 6 0 0.940064 0.208791 0.000613 3 6 0 0.940286 2.764374 -0.001016 4 6 0 -0.457346 2.706140 -0.001465 5 6 0 -1.155648 1.486768 -0.000979 6 1 0 -1.051121 -0.655179 0.000446 7 1 0 1.379511 -0.796131 0.001400 8 1 0 1.379940 3.769205 -0.001514 9 1 0 -1.050744 3.628701 -0.002283 10 1 0 -2.247147 1.486873 -0.001406 11 5 0 1.752412 1.486497 0.000082 12 1 0 2.970866 1.486413 0.000506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398857 0.000000 3 C 2.861724 2.555583 0.000000 4 C 2.438858 2.861732 1.398844 0.000000 5 C 1.405155 2.454636 2.454631 1.405167 0.000000 6 H 1.096923 2.170544 3.957151 3.413362 2.144496 7 H 2.122666 1.096806 3.587495 3.954738 3.411548 8 H 3.954732 3.587484 1.096805 2.122669 3.411557 9 H 3.413355 3.957159 2.170544 1.096923 2.144500 10 H 2.165639 3.433921 3.433910 2.165641 1.091499 11 B 2.523985 1.514081 1.514107 2.523997 2.908060 12 H 3.638742 2.399265 2.399258 3.638732 4.126514 6 7 8 9 10 6 H 0.000000 7 H 2.434716 0.000000 8 H 5.048290 4.565337 0.000000 9 H 4.283880 5.048295 2.434741 0.000000 10 H 2.453338 4.285413 4.285417 2.453326 0.000000 11 B 3.527970 2.312887 2.312897 3.527992 3.999560 12 H 4.556621 2.782520 2.782479 4.556616 5.218013 11 12 11 B 0.000000 12 H 1.218454 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 1.219400 -0.677068 0.000015 2 6 0 1.277818 0.720568 0.000003 3 6 0 -1.277765 0.720656 0.000001 4 6 0 -1.219459 -0.676973 0.000020 5 6 0 -0.000050 -1.375211 -0.000018 6 1 0 2.141892 -1.270572 0.000005 7 1 0 2.282717 1.160068 -0.000009 8 1 0 -2.282620 1.160257 -0.000015 9 1 0 -2.141988 -1.270420 0.000004 10 1 0 -0.000098 -2.466711 -0.000052 11 5 0 0.000069 1.532849 -0.000007 12 1 0 0.000089 2.751303 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5097351 5.3408881 2.7119989 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 188.3701803666 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=27634004. SCF Done: E(RB3LYP) = -219.020522974 A.U. after 7 cycles Convg = 0.7042D-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 -0.000003580 -0.000033075 -0.000005287 2 6 -0.000041897 0.000045617 0.000001067 3 6 -0.000030534 -0.000055001 0.000001513 4 6 -0.000012024 0.000027836 -0.000006659 5 6 0.000029013 0.000005119 0.000005420 6 1 0.000006364 0.000008198 0.000000134 7 1 0.000000849 -0.000001764 0.000000922 8 1 -0.000000365 0.000002506 0.000001071 9 1 0.000007371 -0.000007811 0.000000516 10 1 0.000005286 -0.000000577 0.000001442 11 5 0.000037550 0.000010321 0.000000047 12 1 0.000001966 -0.000001370 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055001 RMS 0.000018694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030826 RMS 0.000010240 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-06 DEPred=-1.16D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 3.79D-03 DXNew= 8.4853D-01 1.1361D-02 Trust test= 1.02D+00 RLast= 3.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02156 0.02159 0.02255 Eigenvalues --- 0.02420 0.02467 0.02560 0.02683 0.13968 Eigenvalues --- 0.14868 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19067 0.22000 0.22363 0.25254 0.33588 Eigenvalues --- 0.33717 0.33719 0.33748 0.34220 0.36029 Eigenvalues --- 0.42274 0.46410 0.46459 0.46847 0.47364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.14532687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05397 -0.06673 0.01276 Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64346 -0.00002 0.00001 -0.00006 -0.00005 2.64341 R2 2.65536 -0.00001 -0.00002 0.00001 -0.00001 2.65535 R3 2.07288 -0.00001 -0.00001 -0.00002 -0.00003 2.07286 R4 2.07266 0.00000 -0.00001 0.00002 0.00001 2.07267 R5 2.86120 0.00000 0.00001 -0.00001 0.00000 2.86120 R6 2.64343 -0.00001 0.00001 -0.00004 -0.00004 2.64340 R7 2.07266 0.00000 -0.00001 0.00002 0.00001 2.07267 R8 2.86125 -0.00001 0.00000 -0.00003 -0.00003 2.86122 R9 2.65538 -0.00001 -0.00002 0.00000 -0.00002 2.65536 R10 2.07288 -0.00001 -0.00001 -0.00002 -0.00003 2.07286 R11 2.06264 -0.00001 -0.00001 -0.00001 -0.00002 2.06262 R12 2.30254 0.00000 -0.00003 0.00001 -0.00002 2.30252 A1 2.13253 -0.00002 0.00002 -0.00008 -0.00007 2.13246 A2 2.10072 0.00001 -0.00001 0.00002 0.00001 2.10073 A3 2.04993 0.00001 -0.00001 0.00006 0.00006 2.04999 A4 2.02486 -0.00001 0.00000 -0.00006 -0.00006 2.02480 A5 2.09529 0.00003 0.00002 0.00010 0.00013 2.09542 A6 2.16304 -0.00001 -0.00003 -0.00004 -0.00007 2.16297 A7 2.02488 -0.00001 0.00000 -0.00007 -0.00007 2.02481 A8 2.09529 0.00003 0.00002 0.00010 0.00013 2.09542 A9 2.16301 -0.00001 -0.00002 -0.00003 -0.00006 2.16296 A10 2.13252 -0.00001 0.00002 -0.00008 -0.00007 2.13246 A11 2.10074 0.00001 -0.00001 0.00001 0.00000 2.10074 A12 2.04992 0.00001 -0.00001 0.00007 0.00006 2.04999 A13 2.10160 0.00001 -0.00003 0.00006 0.00003 2.10163 A14 2.09080 -0.00001 0.00001 -0.00003 -0.00002 2.09078 A15 2.09078 0.00000 0.00002 -0.00003 -0.00001 2.09077 A16 2.00914 -0.00003 -0.00005 -0.00011 -0.00016 2.00898 A17 2.13705 0.00001 0.00002 0.00004 0.00007 2.13711 A18 2.13700 0.00002 0.00003 0.00006 0.00009 2.13709 D1 -3.14155 0.00000 0.00001 -0.00007 -0.00006 3.14157 D2 0.00003 0.00000 0.00000 -0.00005 -0.00004 -0.00001 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D5 -0.00007 0.00000 -0.00001 0.00012 0.00010 0.00003 D6 3.14155 0.00000 -0.00001 0.00008 0.00007 -3.14157 D7 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 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 -0.00001 -0.00001 3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 3.14154 0.00000 -0.00001 0.00009 0.00007 -3.14157 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D16 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D21 0.00008 0.00000 0.00002 -0.00013 -0.00011 -0.00003 D22 -3.14154 0.00000 0.00001 -0.00009 -0.00008 3.14157 D23 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D24 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000133 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-1.214071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457584 0.267278 0.000052 2 6 0 0.940026 0.208861 0.000600 3 6 0 0.940253 2.764303 -0.001028 4 6 0 -0.457362 2.706141 -0.001504 5 6 0 -1.155640 1.486770 -0.000962 6 1 0 -1.051092 -0.655195 0.000430 7 1 0 1.379467 -0.796069 0.001406 8 1 0 1.379889 3.769148 -0.001502 9 1 0 -1.050709 3.628718 -0.002302 10 1 0 -2.247129 1.486871 -0.001342 11 5 0 1.752472 1.486503 0.000085 12 1 0 2.970913 1.486407 0.000536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.861657 2.555443 0.000000 4 C 2.438863 2.861662 1.398825 0.000000 5 C 1.405148 2.454561 2.454558 1.405154 0.000000 6 H 1.096909 2.170517 3.957073 3.413371 2.144515 7 H 2.122609 1.096811 3.587362 3.954672 3.411470 8 H 3.954668 3.587357 1.096811 2.122611 3.411474 9 H 3.413368 3.957077 2.170517 1.096909 2.144518 10 H 2.165613 3.433842 3.433837 2.165615 1.091490 11 B 2.524055 1.514080 1.514092 2.524061 2.908112 12 H 3.638800 2.399297 2.399292 3.638795 4.126553 6 7 8 9 10 6 H 0.000000 7 H 2.434638 0.000000 8 H 5.048216 4.565218 0.000000 9 H 4.283914 5.048219 2.434652 0.000000 10 H 2.453356 4.285327 4.285330 2.453351 0.000000 11 B 3.528008 2.312849 2.312853 3.528018 3.999601 12 H 4.556642 2.782517 2.782493 4.556638 5.218043 11 12 11 B 0.000000 12 H 1.218441 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 1.219417 -0.677055 -0.000007 2 6 0 1.277735 0.720560 -0.000002 3 6 0 -1.277708 0.720604 -0.000001 4 6 0 -1.219447 -0.677006 -0.000009 5 6 0 -0.000025 -1.375197 0.000009 6 1 0 2.141932 -1.270497 -0.000002 7 1 0 2.282634 1.160073 0.000004 8 1 0 -2.282584 1.160169 0.000007 9 1 0 -2.141982 -1.270419 -0.000003 10 1 0 -0.000049 -2.466687 0.000024 11 5 0 0.000035 1.532914 0.000004 12 1 0 0.000044 2.751356 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096850 5.3411451 2.7120531 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 188.3720622615 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=27634004. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 5 cycles Convg = 0.8928D-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 -0.000004972 -0.000011333 0.000002444 2 6 -0.000004524 0.000012765 -0.000000320 3 6 0.000000994 -0.000017290 -0.000000473 4 6 -0.000008940 0.000008677 0.000002776 5 6 0.000006554 0.000002484 -0.000002512 6 1 0.000001332 0.000004646 -0.000000078 7 1 0.000002308 -0.000003493 -0.000000481 8 1 0.000001605 0.000003828 -0.000000516 9 1 0.000001803 -0.000004420 -0.000000133 10 1 -0.000003783 -0.000000243 -0.000000649 11 5 0.000005025 0.000005144 -0.000000094 12 1 0.000002598 -0.000000766 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017290 RMS 0.000005314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006281 RMS 0.000002620 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= -1.45D-08 DEPred=-1.21D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.07D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02156 0.02249 0.02266 Eigenvalues --- 0.02428 0.02467 0.02560 0.02683 0.13684 Eigenvalues --- 0.14829 0.15902 0.16000 0.16000 0.16000 Eigenvalues --- 0.16905 0.20301 0.22000 0.24817 0.33265 Eigenvalues --- 0.33717 0.33719 0.33809 0.34333 0.35813 Eigenvalues --- 0.42267 0.46211 0.46459 0.46850 0.49154 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: 1.15629 -0.14276 -0.01947 0.00595 Iteration 1 RMS(Cart)= 0.00001756 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 2.65535 0.00000 -0.00001 0.00001 0.00000 2.65535 R3 2.07286 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R4 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R5 2.86120 0.00000 0.00000 0.00000 0.00000 2.86119 R6 2.64340 0.00001 0.00000 0.00001 0.00001 2.64340 R7 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R8 2.86122 -0.00001 -0.00001 -0.00001 -0.00002 2.86120 R9 2.65536 0.00000 -0.00001 0.00001 0.00000 2.65535 R10 2.07286 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R11 2.06262 0.00000 -0.00001 0.00002 0.00001 2.06263 R12 2.30252 0.00000 0.00001 0.00000 0.00001 2.30253 A1 2.13246 0.00000 -0.00001 -0.00001 -0.00002 2.13244 A2 2.10073 0.00000 0.00001 0.00001 0.00002 2.10075 A3 2.04999 0.00000 0.00000 0.00001 0.00000 2.04999 A4 2.02480 0.00000 -0.00001 0.00000 -0.00001 2.02479 A5 2.09542 0.00001 0.00003 0.00001 0.00004 2.09546 A6 2.16297 0.00000 -0.00001 -0.00001 -0.00003 2.16294 A7 2.02481 0.00000 -0.00001 -0.00001 -0.00002 2.02479 A8 2.09542 0.00001 0.00003 0.00001 0.00004 2.09546 A9 2.16296 0.00000 -0.00001 -0.00001 -0.00002 2.16294 A10 2.13246 0.00000 -0.00001 -0.00001 -0.00002 2.13244 A11 2.10074 0.00000 0.00001 0.00000 0.00001 2.10076 A12 2.04999 0.00000 0.00000 0.00001 0.00001 2.04999 A13 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A14 2.09078 0.00000 0.00000 0.00000 0.00000 2.09077 A15 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A16 2.00898 -0.00001 -0.00004 -0.00001 -0.00004 2.00894 A17 2.13711 0.00000 0.00002 0.00000 0.00001 2.13713 A18 2.13709 0.00000 0.00002 0.00001 0.00003 2.13712 D1 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D2 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 D3 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D5 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00001 D6 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D14 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D15 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D16 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00001 D22 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000055 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-1.020817D-09 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(1,5) 1.4051 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5141 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,11) 1.5141 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4052 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.181 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3632 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.4558 -DE/DX = 0.0 ! ! A4 A(1,2,7) 116.0125 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0586 -DE/DX = 0.0 ! ! A6 A(7,2,11) 123.9289 -DE/DX = 0.0 ! ! A7 A(4,3,8) 116.0132 -DE/DX = 0.0 ! ! A8 A(4,3,11) 120.0586 -DE/DX = 0.0 ! ! A9 A(8,3,11) 123.9282 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1807 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3637 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.4555 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.4148 -DE/DX = 0.0 ! ! A14 A(1,5,10) 119.7928 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.7924 -DE/DX = 0.0 ! ! A16 A(2,11,3) 115.1063 -DE/DX = 0.0 ! ! A17 A(2,11,12) 122.4475 -DE/DX = 0.0 ! ! A18 A(3,11,12) 122.4461 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -180.0012 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -0.0007 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,11) 180.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0019 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 180.0012 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0006 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,11,3) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,11,12) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,11,3) 180.0003 -DE/DX = 0.0 ! ! D12 D(7,2,11,12) 0.0002 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 0.001 -DE/DX = 0.0 ! ! D16 D(11,3,4,9) -180.0006 -DE/DX = 0.0 ! ! D17 D(4,3,11,2) 0.0001 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) 180.0002 -DE/DX = 0.0 ! ! D19 D(8,3,11,2) -180.0003 -DE/DX = 0.0 ! ! D20 D(8,3,11,12) -0.0002 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.002 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -180.0013 -DE/DX = 0.0 ! ! D23 D(9,4,5,1) -180.0005 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457584 0.267278 0.000052 2 6 0 0.940026 0.208861 0.000600 3 6 0 0.940253 2.764303 -0.001028 4 6 0 -0.457362 2.706141 -0.001504 5 6 0 -1.155640 1.486770 -0.000962 6 1 0 -1.051092 -0.655195 0.000430 7 1 0 1.379467 -0.796069 0.001406 8 1 0 1.379889 3.769148 -0.001502 9 1 0 -1.050709 3.628718 -0.002302 10 1 0 -2.247129 1.486871 -0.001342 11 5 0 1.752472 1.486503 0.000085 12 1 0 2.970913 1.486407 0.000536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.861657 2.555443 0.000000 4 C 2.438863 2.861662 1.398825 0.000000 5 C 1.405148 2.454561 2.454558 1.405154 0.000000 6 H 1.096909 2.170517 3.957073 3.413371 2.144515 7 H 2.122609 1.096811 3.587362 3.954672 3.411470 8 H 3.954668 3.587357 1.096811 2.122611 3.411474 9 H 3.413368 3.957077 2.170517 1.096909 2.144518 10 H 2.165613 3.433842 3.433837 2.165615 1.091490 11 B 2.524055 1.514080 1.514092 2.524061 2.908112 12 H 3.638800 2.399297 2.399292 3.638795 4.126553 6 7 8 9 10 6 H 0.000000 7 H 2.434638 0.000000 8 H 5.048216 4.565218 0.000000 9 H 4.283914 5.048219 2.434652 0.000000 10 H 2.453356 4.285327 4.285330 2.453351 0.000000 11 B 3.528008 2.312849 2.312853 3.528018 3.999601 12 H 4.556642 2.782517 2.782493 4.556638 5.218043 11 12 11 B 0.000000 12 H 1.218441 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 1.219417 -0.677055 -0.000007 2 6 0 1.277735 0.720560 -0.000002 3 6 0 -1.277708 0.720604 -0.000001 4 6 0 -1.219447 -0.677006 -0.000009 5 6 0 -0.000025 -1.375197 0.000009 6 1 0 2.141932 -1.270497 -0.000002 7 1 0 2.282634 1.160073 0.000004 8 1 0 -2.282584 1.160169 0.000007 9 1 0 -2.141982 -1.270419 -0.000003 10 1 0 -0.000049 -2.466687 0.000024 11 5 0 0.000035 1.532914 0.000004 12 1 0 0.000044 2.751356 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096850 5.3411451 2.7120531 ********************************************************************** 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 -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82591 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26628 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86833 2.00412 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66280 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860422 0.574411 -0.031098 -0.039740 0.528390 0.322492 2 C 0.574411 4.812605 -0.011783 -0.031098 -0.037407 -0.052681 3 C -0.031098 -0.011783 4.812613 0.574416 -0.037407 0.000212 4 C -0.039740 -0.031098 0.574416 4.860422 0.528384 0.007308 5 C 0.528390 -0.037407 -0.037407 0.528384 4.990318 -0.070278 6 H 0.322492 -0.052681 0.000212 0.007308 -0.070278 0.836435 7 H -0.043544 0.310667 0.003114 0.000827 0.008781 -0.016107 8 H 0.000827 0.003114 0.310667 -0.043545 0.008780 0.000018 9 H 0.007307 0.000212 -0.052681 0.322492 -0.070278 -0.000271 10 H -0.054930 0.006201 0.006201 -0.054930 0.340044 -0.009969 11 B -0.017377 0.559745 0.559736 -0.017377 -0.078135 0.009124 12 H 0.001128 -0.026248 -0.026249 0.001128 0.001589 -0.000189 7 8 9 10 11 12 1 C -0.043544 0.000827 0.007307 -0.054930 -0.017377 0.001128 2 C 0.310667 0.003114 0.000212 0.006201 0.559745 -0.026248 3 C 0.003114 0.310667 -0.052681 0.006201 0.559736 -0.026249 4 C 0.000827 -0.043545 0.322492 -0.054930 -0.017377 0.001128 5 C 0.008781 0.008780 -0.070278 0.340044 -0.078135 0.001589 6 H -0.016107 0.000018 -0.000271 -0.009969 0.009124 -0.000189 7 H 0.840717 -0.000154 0.000018 -0.000283 -0.060626 -0.002385 8 H -0.000154 0.840715 -0.016107 -0.000283 -0.060625 -0.002385 9 H 0.000018 -0.016107 0.836436 -0.009969 0.009124 -0.000189 10 H -0.000283 -0.000283 -0.009969 0.803715 0.000675 0.000012 11 B -0.060626 -0.060625 0.009124 0.000675 3.844678 0.320822 12 H -0.002385 -0.002385 -0.000189 0.000012 0.320822 0.957646 Mulliken atomic charges: 1 1 C -0.108289 2 C -0.107737 3 C -0.107741 4 C -0.108288 5 C -0.112782 6 H -0.026095 7 H -0.041024 8 H -0.041024 9 H -0.026095 10 H -0.026483 11 B -0.069764 12 H -0.224679 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134383 2 C -0.148761 3 C -0.148764 4 C -0.134383 5 C -0.139265 11 B -0.294443 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8905 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.8454 Z= 0.0000 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8549 YY= -49.9594 ZZ= -41.9730 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4075 YY= -4.6969 ZZ= 3.2894 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -28.3852 ZZZ= 0.0000 XYY= -0.0004 XXY= -4.6390 XXZ= 0.0001 XZZ= -0.0001 YZZ= -2.6204 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7307 YYYY= -431.1188 ZZZZ= -47.1655 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0013 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8739 XXZZ= -70.9383 YYZZ= -73.2476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.883720622615D+02 E-N=-8.921758836632D+02 KE= 2.169336626914D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\20- Nov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine\\Boratabenzene Opt+Freq\\-1,1\C,-0.4575840957,0.2672 783884,0.0000519568\C,0.9400260815,0.2088608058,0.0005997855\C,0.94025 25668,2.7643032324,-0.0010283749\C,-0.4573622779,2.7061413021,-0.00150 43835\C,-1.1556397699,1.4867696806,-0.0009619673\H,-1.0510915446,-0.65 5195191,0.0004304061\H,1.3794673777,-0.7960691955,0.0014063427\H,1.379 8891713,3.7691479138,-0.0015021092\H,-1.0507091659,3.6287181239,-0.002 3018793\H,-2.2471292549,1.4868708712,-0.0013417967\B,1.7524716169,1.48 65029059,0.0000854293\H,2.9709130047,1.4864073224,0.0005356604\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=8.928e-09\RMSF=5.314e -06\Dipole=-1.1194805,0.0001042,-0.0004011\Quadrupole=-3.4920571,1.046 4712,2.4455859,0.00043,-0.0021732,0.0008925\PG=C01 [X(C5H6B1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 9 minutes 16.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 22:46:34 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 ---------------------- Boratabenzene Opt+Freq ---------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4575840957,0.2672783884,0.0000519568 C,0,0.9400260815,0.2088608058,0.0005997855 C,0,0.9402525668,2.7643032324,-0.0010283749 C,0,-0.4573622779,2.7061413021,-0.0015043835 C,0,-1.1556397699,1.4867696806,-0.0009619673 H,0,-1.0510915446,-0.655195191,0.0004304061 H,0,1.3794673777,-0.7960691955,0.0014063427 H,0,1.3798891713,3.7691479138,-0.0015021092 H,0,-1.0507091659,3.6287181239,-0.0023018793 H,0,-2.2471292549,1.4868708712,-0.0013417967 B,0,1.7524716169,1.4865029059,0.0000854293 H,0,2.9709130047,1.4864073224,0.0005356604 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(1,5) 1.4051 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5141 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.5141 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4052 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.2184 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.181 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.3632 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.4558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 116.0125 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0586 calculate D2E/DX2 analytically ! ! A6 A(7,2,11) 123.9289 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 116.0132 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 120.0586 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 123.9282 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1807 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.3637 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 117.4555 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.4148 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 119.7928 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 119.7924 calculate D2E/DX2 analytically ! ! A16 A(2,11,3) 115.1063 calculate D2E/DX2 analytically ! ! A17 A(2,11,12) 122.4475 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 122.4461 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 179.9988 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,11) -0.0007 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,11) -179.9994 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0019 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -179.9988 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,11,3) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,11,12) 179.9997 calculate D2E/DX2 analytically ! ! D11 D(7,2,11,3) -179.9997 calculate D2E/DX2 analytically ! ! D12 D(7,2,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,9) -0.0002 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 0.001 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,9) 179.9994 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,2) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,12) -179.9998 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,2) 179.9997 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,12) -0.0002 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) -0.002 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.9987 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,1) 179.9995 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) 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 -0.457584 0.267278 0.000052 2 6 0 0.940026 0.208861 0.000600 3 6 0 0.940253 2.764303 -0.001028 4 6 0 -0.457362 2.706141 -0.001504 5 6 0 -1.155640 1.486770 -0.000962 6 1 0 -1.051092 -0.655195 0.000430 7 1 0 1.379467 -0.796069 0.001406 8 1 0 1.379889 3.769148 -0.001502 9 1 0 -1.050709 3.628718 -0.002302 10 1 0 -2.247129 1.486871 -0.001342 11 5 0 1.752472 1.486503 0.000085 12 1 0 2.970913 1.486407 0.000536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.861657 2.555443 0.000000 4 C 2.438863 2.861662 1.398825 0.000000 5 C 1.405148 2.454561 2.454558 1.405154 0.000000 6 H 1.096909 2.170517 3.957073 3.413371 2.144515 7 H 2.122609 1.096811 3.587362 3.954672 3.411470 8 H 3.954668 3.587357 1.096811 2.122611 3.411474 9 H 3.413368 3.957077 2.170517 1.096909 2.144518 10 H 2.165613 3.433842 3.433837 2.165615 1.091490 11 B 2.524055 1.514080 1.514092 2.524061 2.908112 12 H 3.638800 2.399297 2.399292 3.638795 4.126553 6 7 8 9 10 6 H 0.000000 7 H 2.434638 0.000000 8 H 5.048216 4.565218 0.000000 9 H 4.283914 5.048219 2.434652 0.000000 10 H 2.453356 4.285327 4.285330 2.453351 0.000000 11 B 3.528008 2.312849 2.312853 3.528018 3.999601 12 H 4.556642 2.782517 2.782493 4.556638 5.218043 11 12 11 B 0.000000 12 H 1.218441 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 1.219417 -0.677055 -0.000007 2 6 0 1.277735 0.720560 -0.000002 3 6 0 -1.277708 0.720604 -0.000001 4 6 0 -1.219447 -0.677006 -0.000009 5 6 0 -0.000025 -1.375197 0.000009 6 1 0 2.141932 -1.270497 -0.000002 7 1 0 2.282634 1.160073 0.000004 8 1 0 -2.282584 1.160169 0.000007 9 1 0 -2.141982 -1.270419 -0.000003 10 1 0 -0.000049 -2.466687 0.000024 11 5 0 0.000035 1.532914 0.000004 12 1 0 0.000044 2.751356 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096850 5.3411451 2.7120531 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 188.3720622615 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=27634004. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 1 cycles Convg = 0.6232D-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. 24 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= 1.94D-13 7.79D-08. Inverted reduced A of dimension 207 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 -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82591 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26628 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86833 2.00412 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66280 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860423 0.574411 -0.031098 -0.039740 0.528390 0.322492 2 C 0.574411 4.812605 -0.011783 -0.031098 -0.037407 -0.052681 3 C -0.031098 -0.011783 4.812613 0.574416 -0.037407 0.000212 4 C -0.039740 -0.031098 0.574416 4.860422 0.528384 0.007308 5 C 0.528390 -0.037407 -0.037407 0.528384 4.990317 -0.070278 6 H 0.322492 -0.052681 0.000212 0.007308 -0.070278 0.836435 7 H -0.043544 0.310667 0.003114 0.000827 0.008781 -0.016107 8 H 0.000827 0.003114 0.310667 -0.043545 0.008780 0.000018 9 H 0.007307 0.000212 -0.052681 0.322492 -0.070278 -0.000271 10 H -0.054930 0.006201 0.006201 -0.054930 0.340044 -0.009969 11 B -0.017377 0.559745 0.559736 -0.017377 -0.078135 0.009124 12 H 0.001128 -0.026248 -0.026249 0.001128 0.001589 -0.000189 7 8 9 10 11 12 1 C -0.043544 0.000827 0.007307 -0.054930 -0.017377 0.001128 2 C 0.310667 0.003114 0.000212 0.006201 0.559745 -0.026248 3 C 0.003114 0.310667 -0.052681 0.006201 0.559736 -0.026249 4 C 0.000827 -0.043545 0.322492 -0.054930 -0.017377 0.001128 5 C 0.008781 0.008780 -0.070278 0.340044 -0.078135 0.001589 6 H -0.016107 0.000018 -0.000271 -0.009969 0.009124 -0.000189 7 H 0.840718 -0.000154 0.000018 -0.000283 -0.060626 -0.002385 8 H -0.000154 0.840715 -0.016107 -0.000283 -0.060625 -0.002385 9 H 0.000018 -0.016107 0.836436 -0.009969 0.009124 -0.000189 10 H -0.000283 -0.000283 -0.009969 0.803715 0.000675 0.000012 11 B -0.060626 -0.060625 0.009124 0.000675 3.844678 0.320822 12 H -0.002385 -0.002385 -0.000189 0.000012 0.320822 0.957646 Mulliken atomic charges: 1 1 C -0.108289 2 C -0.107737 3 C -0.107741 4 C -0.108288 5 C -0.112780 6 H -0.026095 7 H -0.041025 8 H -0.041024 9 H -0.026095 10 H -0.026483 11 B -0.069763 12 H -0.224679 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134384 2 C -0.148761 3 C -0.148764 4 C -0.134384 5 C -0.139264 11 B -0.294442 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C 0.135010 2 C -0.221374 3 C -0.221368 4 C 0.135006 5 C -0.261639 6 H -0.095715 7 H -0.093113 8 H -0.093113 9 H -0.095716 10 H -0.072748 11 B 0.163292 12 H -0.278523 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039295 2 C -0.314487 3 C -0.314481 4 C 0.039290 5 C -0.334387 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 B -0.115230 12 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8906 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.8454 Z= 0.0000 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8549 YY= -49.9594 ZZ= -41.9730 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4075 YY= -4.6969 ZZ= 3.2894 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -28.3852 ZZZ= 0.0000 XYY= -0.0004 XXY= -4.6390 XXZ= 0.0001 XZZ= -0.0001 YZZ= -2.6204 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7308 YYYY= -431.1190 ZZZZ= -47.1655 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0013 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8739 XXZZ= -70.9383 YYZZ= -73.2476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.883720622615D+02 E-N=-8.921758776712D+02 KE= 2.169336612360D+02 Exact polarizability: 83.369 0.000 86.203 0.000 0.000 26.845 Approx polarizability: 136.483 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 --- -7.1813 -0.0004 0.0002 0.0002 3.7588 4.3237 Low frequencies --- 371.2985 404.4152 565.0737 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 -- 371.2985 404.4152 565.0737 Red. masses -- 2.6874 3.2196 5.7674 Frc consts -- 0.2183 0.3102 1.0850 IR Inten -- 2.3050 0.0000 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.22 -0.23 0.22 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.23 0.22 0.21 0.00 3 6 0.00 0.00 0.14 0.00 0.00 0.23 0.22 -0.21 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 -0.21 0.00 0.00 0.00 -0.14 0.00 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.52 -0.31 0.08 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 0.35 0.00 0.00 0.36 0.34 0.06 0.00 9 1 0.00 0.00 0.20 0.00 0.00 -0.52 -0.31 -0.08 0.00 10 1 0.00 0.00 -0.38 0.00 0.00 0.00 0.21 0.00 0.00 11 5 0.00 0.00 -0.25 0.00 0.00 0.00 0.17 0.00 0.00 12 1 0.00 0.00 -0.62 0.00 0.00 0.00 -0.29 0.00 0.00 4 5 6 A A A Frequencies -- 568.3397 607.6323 710.6891 Red. masses -- 6.2921 1.4178 2.2827 Frc consts -- 1.1975 0.3084 0.6793 IR Inten -- 0.0887 11.4053 3.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 3 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 4 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 5 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 6 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 8 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 9 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 10 1 0.00 0.31 0.00 0.00 0.00 -0.28 0.00 0.00 -0.59 11 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 12 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 7 8 9 A A A Frequencies -- 755.8629 814.6840 873.4356 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4183 0.4875 0.6462 IR Inten -- 7.1904 0.0000 27.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 2 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 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 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 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 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 9 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 10 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 11 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 12 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 11 12 A A A Frequencies -- 905.9069 917.1733 950.7246 Red. masses -- 3.5398 1.2954 6.0049 Frc consts -- 1.7116 0.6420 3.1979 IR Inten -- 0.1172 0.8675 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 2 6 0.25 0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 3 6 -0.25 0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 4 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 5 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 6 1 -0.04 -0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 7 1 0.43 -0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.00 8 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 9 1 0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.00 10 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 11 5 0.00 0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 12 1 0.00 0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 951.3752 960.3946 1012.2630 Red. masses -- 1.3066 1.1663 2.3595 Frc consts -- 0.6968 0.6338 1.4245 IR Inten -- 0.0000 1.8144 3.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.13 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.02 -0.10 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.02 -0.10 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 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 6 1 0.00 0.00 0.53 0.00 0.00 -0.53 -0.31 -0.25 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 0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 9 1 0.00 0.00 -0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7770 1175.1239 1179.8369 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9445 0.8785 0.9501 IR Inten -- 3.3520 0.9437 1.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 2 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 3 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 4 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 5 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 6 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 7 1 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 8 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 9 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 10 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 11 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 12 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.4229 1333.4424 1448.9861 Red. masses -- 2.3772 2.2847 1.9902 Frc consts -- 2.1101 2.3935 2.4620 IR Inten -- 1.3492 30.6993 9.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 2 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 3 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 4 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 5 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 6 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 7 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 8 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 9 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 10 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 11 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 12 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 22 23 24 A A A Frequencies -- 1462.9911 1564.5859 1591.9259 Red. masses -- 2.0551 4.1866 4.2805 Frc consts -- 2.5916 6.0382 6.3913 IR Inten -- 13.8651 7.2389 40.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 2 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 3 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 4 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 5 6 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 6 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 7 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 8 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 9 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 10 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 11 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 12 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 25 26 27 A A A Frequencies -- 2446.8778 3027.4436 3029.6515 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8618 5.8262 5.8541 IR Inten -- 368.3177 108.0956 0.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 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 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 0.00 7 1 0.02 0.02 0.00 -0.41 -0.18 0.00 -0.44 -0.20 0.00 8 1 -0.02 0.02 0.00 0.41 -0.18 0.00 -0.44 0.20 0.00 9 1 -0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 0.00 10 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 11 5 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3059.7424 3061.3517 3116.2591 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0108 6.2521 IR Inten -- 379.6835 10.1671 111.9448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 2 6 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 3 6 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 4 6 -0.04 -0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 6 1 0.41 -0.26 0.00 0.34 -0.22 0.00 -0.19 0.12 0.00 7 1 0.46 0.21 0.00 0.49 0.22 0.00 -0.08 -0.04 0.00 8 1 0.46 -0.21 0.00 -0.49 0.22 0.00 0.08 -0.04 0.00 9 1 0.41 0.26 0.00 -0.34 -0.22 0.00 0.19 0.12 0.00 10 1 -0.01 0.00 0.00 0.00 0.29 0.00 0.00 0.94 0.00 11 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 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 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.55796 337.89406 665.45202 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 0.25633 0.13016 Rotational constants (GHZ): 5.50969 5.34115 2.71205 Zero-point vibrational energy 246309.2 (Joules/Mol) 58.86932 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.22 581.86 813.01 817.71 874.25 (Kelvin) 1022.52 1087.52 1172.15 1256.68 1303.40 1319.61 1367.88 1368.81 1381.79 1456.42 1560.75 1690.74 1697.52 1765.99 1918.52 2084.77 2104.92 2251.09 2290.42 3520.51 4355.81 4358.99 4402.28 4404.60 4483.60 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 60.042 12.882 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 0.367095D-30 -30.435222 -70.079688 Total V=0 0.520279D+13 12.716236 29.280216 Vib (Bot) 0.142125D-42 -42.847328 -98.659619 Vib (Bot) 1 0.489896D+00 -0.309896 -0.713563 Vib (Bot) 2 0.439297D+00 -0.357241 -0.822579 Vib (Bot) 3 0.273687D+00 -0.562745 -1.295769 Vib (Bot) 4 0.271242D+00 -0.566643 -1.304743 Vib (Bot) 5 0.243809D+00 -0.612950 -1.411369 Vib (V=0) 0.201433D+01 0.304130 0.700285 Vib (V=0) 1 0.120000D+01 0.079181 0.182320 Vib (V=0) 2 0.116557D+01 0.066538 0.153209 Vib (V=0) 3 0.107000D+01 0.029385 0.067663 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105628D+01 0.023777 0.054750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971492D+05 4.987439 11.484003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005044 -0.000011178 0.000002441 2 6 -0.000004488 0.000012859 -0.000000322 3 6 0.000000996 -0.000017397 -0.000000475 4 6 -0.000009001 0.000008493 0.000002773 5 6 0.000006608 0.000002539 -0.000002510 6 1 0.000001327 0.000004605 -0.000000077 7 1 0.000002321 -0.000003550 -0.000000480 8 1 0.000001619 0.000003877 -0.000000515 9 1 0.000001805 -0.000004398 -0.000000132 10 1 -0.000003725 -0.000000248 -0.000000646 11 5 0.000004986 0.000005165 -0.000000092 12 1 0.000002597 -0.000000767 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017397 RMS 0.000005318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006317 RMS 0.000002626 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 --- 0.15785 0.17513 0.18774 0.21446 0.24518 Eigenvalues --- 0.29556 0.32623 0.32946 0.33166 0.33256 Eigenvalues --- 0.34433 0.37056 0.42941 0.43406 0.48249 Angle between quadratic step and forces= 33.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R2 2.65535 0.00000 0.00000 0.00001 0.00001 2.65535 R3 2.07286 0.00000 0.00000 -0.00002 -0.00002 2.07284 R4 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R5 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R6 2.64340 0.00001 0.00000 0.00001 0.00001 2.64341 R7 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R8 2.86122 -0.00001 0.00000 -0.00002 -0.00002 2.86120 R9 2.65536 0.00000 0.00000 -0.00001 -0.00001 2.65535 R10 2.07286 0.00000 0.00000 -0.00002 -0.00002 2.07284 R11 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R12 2.30252 0.00000 0.00000 0.00001 0.00001 2.30253 A1 2.13246 0.00000 0.00000 -0.00002 -0.00002 2.13244 A2 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A3 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A4 2.02480 0.00000 0.00000 -0.00001 -0.00001 2.02479 A5 2.09542 0.00001 0.00000 0.00004 0.00004 2.09545 A6 2.16297 0.00000 0.00000 -0.00003 -0.00003 2.16294 A7 2.02481 0.00000 0.00000 -0.00002 -0.00002 2.02479 A8 2.09542 0.00001 0.00000 0.00004 0.00004 2.09545 A9 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16294 A10 2.13246 0.00000 0.00000 -0.00002 -0.00002 2.13244 A11 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 A12 2.04999 0.00000 0.00000 0.00001 0.00001 2.04999 A13 2.10163 0.00000 0.00000 0.00001 0.00001 2.10164 A14 2.09078 0.00000 0.00000 -0.00001 -0.00001 2.09077 A15 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A16 2.00898 -0.00001 0.00000 -0.00004 -0.00004 2.00894 A17 2.13711 0.00000 0.00000 0.00001 0.00001 2.13712 A18 2.13709 0.00000 0.00000 0.00003 0.00003 2.13712 D1 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 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 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-1.002817D-09 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(1,5) 1.4051 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5141 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,11) 1.5141 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4052 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.181 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3632 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.4558 -DE/DX = 0.0 ! ! A4 A(1,2,7) 116.0125 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0586 -DE/DX = 0.0 ! ! A6 A(7,2,11) 123.9289 -DE/DX = 0.0 ! ! A7 A(4,3,8) 116.0132 -DE/DX = 0.0 ! ! A8 A(4,3,11) 120.0586 -DE/DX = 0.0 ! ! A9 A(8,3,11) 123.9282 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1807 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3637 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.4555 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.4148 -DE/DX = 0.0 ! ! A14 A(1,5,10) 119.7928 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.7924 -DE/DX = 0.0 ! ! A16 A(2,11,3) 115.1063 -DE/DX = 0.0 ! ! A17 A(2,11,12) 122.4475 -DE/DX = 0.0 ! ! A18 A(3,11,12) 122.4461 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -180.0012 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -0.0007 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,11) 180.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0019 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 180.0012 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0006 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,11,3) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,11,12) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,11,3) -179.9997 -DE/DX = 0.0 ! ! D12 D(7,2,11,12) 0.0002 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 0.001 -DE/DX = 0.0 ! ! D16 D(11,3,4,9) 179.9994 -DE/DX = 0.0 ! ! D17 D(4,3,11,2) 0.0001 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) 180.0002 -DE/DX = 0.0 ! ! D19 D(8,3,11,2) 179.9997 -DE/DX = 0.0 ! ! D20 D(8,3,11,12) -0.0002 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.002 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.9987 -DE/DX = 0.0 ! ! D23 D(9,4,5,1) 179.9995 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\20- Nov-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\Boratabenzene Opt+Freq\\-1,1\C,-0.4575840957,0.267278388 4,0.0000519568\C,0.9400260815,0.2088608058,0.0005997855\C,0.9402525668 ,2.7643032324,-0.0010283749\C,-0.4573622779,2.7061413021,-0.0015043835 \C,-1.1556397699,1.4867696806,-0.0009619673\H,-1.0510915446,-0.6551951 91,0.0004304061\H,1.3794673777,-0.7960691955,0.0014063427\H,1.37988917 13,3.7691479138,-0.0015021092\H,-1.0507091659,3.6287181239,-0.00230187 93\H,-2.2471292549,1.4868708712,-0.0013417967\B,1.7524716169,1.4865029 059,0.0000854293\H,2.9709130047,1.4864073224,0.0005356604\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=6.232e-09\RMSF=5.318e-06\Z eroPoint=0.0938142\Thermal=0.0985163\Dipole=-1.1194816,0.0001049,-0.00 04009\DipoleDeriv=0.2775112,-0.1791708,0.0002714,-0.004901,0.2920535,- 0.000291,0.0001552,-0.0003617,-0.1645341,-0.4279468,0.1482969,-0.00013 39,-0.2595707,0.0750308,-0.0003411,0.000125,-0.0001956,-0.311206,-0.42 79102,-0.1482026,0.0000552,0.2596588,0.075006,-0.0001508,-0.0002059,-0 .0002976,-0.3112002,0.2775314,0.1791677,0.0000434,0.0048958,0.2920219, -0.000291,0.0001481,-0.0002191,-0.164536,-0.1079289,-0.000027,0.000039 3,-0.0000233,-0.443663,0.0001336,0.0000554,0.0001338,-0.2333244,-0.119 0357,-0.186834,0.0000504,-0.1785117,-0.2388829,0.000132,0.0000492,0.00 01359,0.0707736,-0.0300941,0.1099939,-0.0001081,0.1650679,-0.3216001,0 .0003117,-0.0001447,0.0002932,0.0723551,-0.0301458,-0.1100509,0.000032 ,-0.1651226,-0.3215463,0.0001902,0.0000656,0.0002092,0.072354,-0.11897 31,0.1868151,-0.000188,0.1784907,-0.2389479,0.0002631,-0.0001779,0.000 2583,0.070774,-0.3142238,0.0000292,-0.0001405,0.0000302,0.0073372,0.00 00519,-0.0001464,0.0000521,0.0886418,0.613626,-0.0000592,0.0002463,-0. 0000524,-0.0693993,0.0000094,0.0002449,0.0000097,-0.0543492,-0.5924101 ,0.0000418,-0.0001676,0.0000383,-0.1074098,-0.000018,-0.0001683,-0.000 0182,-0.1357487\Polar=86.2026216,-0.0002543,83.3684968,0.0214644,-0.03 60324,26.8453903\PG=C01 [X(C5H6B1)]\NImag=0\\0.66849073,0.00485645,0.6 6586679,0.00018977,-0.00033911,0.12950801,-0.34104956,-0.02772478,-0.0 0008671,0.60128553,0.03899606,-0.11323486,0.00005206,-0.03340793,0.594 61335,-0.00013007,0.00002827,-0.05385714,0.00020369,-0.00032577,0.1037 3072,-0.03430743,0.03103882,-0.00002957,0.04590499,0.00506285,0.000011 84,0.60131015,0.00793547,-0.01105878,0.00000583,-0.00507514,-0.0227186 7,0.00001549,0.03341853,0.59458662,-0.00001509,0.00001428,-0.00628101, 0.00001833,0.00001890,0.00425501,0.00016170,-0.00029980,0.10373145,0.0 4402600,-0.02326484,0.00002748,-0.03431453,-0.00793137,-0.00000496,-0. 34106570,-0.03895497,-0.00008092,0.66850044,0.02324581,-0.06093443,0.0 0005245,-0.03103467,-0.01105165,-0.00000817,0.02776563,-0.11323239,0.0 0004745,-0.00486326,0.66585607,-0.00000223,0.00003501,0.00761830,0.000 01002,0.00000027,-0.00628093,-0.00012260,0.00002362,-0.05385611,0.0001 9634,-0.00034494,0.12950772,-0.16243530,0.11856610,-0.00011244,-0.0308 3796,0.02365395,-0.00002917,-0.03085461,-0.02364550,0.00000100,-0.1624 6397,-0.11857977,0.00003889,0.69478569,0.05838077,-0.27221117,0.000157 21,0.06891950,0.01779091,0.00001882,-0.06891067,0.01780745,-0.00003026 ,-0.05839446,-0.27216940,0.00011959,-0.00001067,0.65092648,-0.00007391 ,0.00017873,-0.05525761,-0.00005835,0.00000290,0.00883457,0.00002950,- 0.00001438,0.00883448,0.00000066,0.00009816,-0.05525838,0.00020631,-0. 00034977,0.10278305,-0.12827175,-0.10939684,0.00003650,-0.01466820,-0. 03077399,0.00001244,-0.00051829,0.00042703,-0.00000019,-0.00033197,0.0 0245692,-0.00000401,0.00951014,0.01340450,-0.00000562,0.13629855,-0.10 724771,-0.23212049,0.00008803,0.00089651,0.00159951,0.00000294,0.00050 462,0.00061953,-0.00000063,0.00540064,-0.00288237,0.00000788,-0.020587 07,-0.02132427,0.00000715,0.12168295,0.25117745,0.00003563,0.00008768, -0.03430632,-0.00000823,-0.00000857,0.00564471,-0.00000017,-0.00000064 ,-0.00068547,-0.00000585,0.00000686,0.00665070,0.00001593,0.00001901,0 .00111758,-0.00003786,-0.00010153,0.02432256,-0.01245546,0.03449863,-0 .00002634,-0.08893553,0.08203540,-0.00007457,-0.00063493,-0.00262383,- 0.00000097,-0.00132552,-0.00107914,0.00000037,-0.00524771,-0.00160324, -0.00000355,0.00179651,-0.00038844,0.00000274,0.09808248,-0.00344060,- 0.00356678,0.00000073,0.09465717,-0.26812675,0.00018762,-0.00366594,-0 .00408560,0.00000536,-0.00169695,0.00020400,-0.00000099,0.00121211,0.0 0297156,0.00000313,0.00113240,0.00219703,-0.00000424,-0.10327182,0.281 86053,-0.00000202,0.00001457,-0.00044591,-0.00008276,0.00018310,-0.029 77136,-0.00000022,0.00000568,0.00640918,0.00000067,-0.00000085,-0.0003 8306,-0.00000525,0.00000213,0.00715147,0.00000173,-0.00000475,-0.00501 340,0.00009389,-0.00020396,0.02284122,-0.00132505,0.00107941,-0.000001 01,-0.00063379,0.00262319,-0.00000432,-0.08897012,-0.08207052,0.000029 91,-0.01246092,-0.03449685,0.00001765,-0.00524758,0.00160475,-0.000005 62,0.00013119,-0.00020318,0.00000062,0.00059766,0.00102809,-0.00000006 ,0.09812229,0.00169724,0.00020351,0.00000025,0.00366532,-0.00408679,0. 00000801,-0.09469231,-0.26809277,0.00011606,0.00344239,-0.00356094,0.0 0000325,-0.00121059,0.00297150,0.00000219,-0.00022229,-0.00017222,-0.0 0000073,-0.00102852,-0.00174620,0.00000008,0.10330768,0.28182079,-0.00 000149,0.00000011,-0.00038303,-0.00000489,0.00000770,0.00640890,0.0000 3783,0.00012063,-0.02977131,-0.00000643,-0.00001067,-0.00044582,-0.000 00372,0.00000322,0.00715166,0.00000061,-0.00000072,-0.00119190,0.00000 125,0.00000084,-0.00102469,-0.00003766,-0.00012604,0.02284117,-0.00033 341,-0.00245737,-0.00000088,-0.00051846,-0.00042680,0.00000035,-0.0146 6279,0.03077712,-0.00002680,-0.12823391,0.10937842,-0.00010297,0.00951 139,-0.01341001,0.00001148,0.00031567,-0.00071210,0.00000030,0.0001312 7,0.00022226,0.00000033,0.00179640,-0.00113239,0.00000319,0.13625583,- 0.00540115,-0.00288101,0.00000428,-0.00050438,0.00061971,-0.00000103,- 0.00089344,0.00159419,0.00000222,0.10722922,-0.23215779,0.00016418,0.0 2058153,-0.02132556,0.00002146,0.00071171,-0.00184466,0.00000187,0.000 20312,-0.00017230,-0.00000058,0.00038855,0.00219714,-0.00000445,-0.121 66265,0.25121956,0.00000109,0.00000529,0.00665053,0.00000046,-0.000001 04,-0.00068547,-0.00000712,0.00001378,0.00564482,-0.00010105,0.0001644 3,-0.03430641,-0.00001033,0.00000968,0.00111749,-0.00000061,0.00000139 ,0.00070695,0.00000036,-0.00000057,-0.00119193,0.00000225,-0.00000495, -0.00501357,0.00011726,-0.00018771,0.02432265,-0.01445045,-0.00547813, -0.00000088,0.00103050,0.00392002,-0.00000380,0.00102960,-0.00392102,0 .00000120,-0.01445473,0.00548154,-0.00000787,-0.31569229,0.00002386,-0 .00010272,0.00136108,0.00101351,0.00000104,-0.00113996,0.00029438,-0.0 0000112,-0.00114032,-0.00029424,-0.00000075,0.00136100,-0.00101355,0.0 0000233,0.34152138,0.02930412,0.00419040,0.00000623,0.00046591,-0.0042 2003,0.00000597,-0.00046693,-0.00421930,0.00000577,-0.02930070,0.00419 469,-0.00001463,0.00002388,-0.05782612,0.00002406,-0.00058556,0.001104 50,-0.00000319,0.00167882,-0.00034261,0.00000184,-0.00167869,-0.000342 24,0.00000056,0.00058551,0.00110457,-0.00000277,-0.00002625,0.05718255 ,-0.00002263,-0.00000617,-0.00238373,-0.00000189,0.00000713,0.00497648 ,-0.00000129,0.00000459,0.00497631,0.00001476,-0.00000224,-0.00238372, -0.00010313,0.00002406,-0.02016316,0.00000212,-0.00000259,-0.00356463, -0.00000201,0.00000132,0.00154659,0.00000013,0.00000108,0.00154658,0.0 0000137,-0.00000337,-0.00356447,0.00011215,-0.00002392,0.01972396,-0.0 1858633,-0.01864062,0.00000370,-0.12650062,-0.08674590,0.00002617,-0.1 2647117,0.08672463,-0.00008438,-0.01857361,0.01864940,-0.00002004,-0.0 0109327,-0.00000447,0.00000180,-0.00439181,-0.00004906,-0.00000397,0.0 0868284,0.01487185,-0.00000716,0.00868181,-0.01487535,0.00001180,-0.00 439215,0.00005017,-0.00000406,0.00093127,-0.00000018,0.00000024,0.4705 0751,-0.04876703,0.03014279,-0.00003409,-0.05050960,-0.19540216,0.0000 7513,0.05048810,-0.19541442,0.00011289,0.04877575,0.03013066,0.0000009 1,-0.00000405,-0.04888001,0.00002719,0.00267448,0.00186206,0.00000402, -0.00948697,-0.01039795,0.00000474,0.00948339,-0.01039687,0.00001159,- 0.00267348,0.00186255,0.00000191,-0.00000018,-0.00111095,0.00000080,0. 00000789,0.43727095,0.00002276,-0.00002345,0.00411843,0.00000314,0.000 06198,-0.04785718,-0.00006114,0.00012601,-0.04785903,-0.00003946,-0.00 000969,0.00411840,0.00000185,0.00002716,-0.00626760,-0.00000567,0.0000 0294,0.00651659,0.00000838,0.00001365,0.00242530,-0.00000370,0.0000026 9,0.00242531,-0.00000228,0.00000300,0.00651678,0.00000028,0.00000079,0 .00012735,0.00013384,-0.00021002,0.10764258,0.00069801,-0.00307684,0.0 0000037,-0.01076237,0.00299453,-0.00000760,-0.01075970,-0.00299180,-0. 00000379,0.00069841,0.00307597,-0.00000355,0.00006546,0.00000013,0.000 00002,-0.00123111,-0.00031068,-0.00000017,0.00044834,-0.00134295,0.000 00196,0.00044843,0.00134306,0.00000025,-0.00123082,0.00031087,-0.00000 057,-0.00035708,0.00000006,0.00000018,-0.18879447,0.00001171,-0.000057 99,0.21077690,0.00044056,-0.00439597,0.00000615,-0.02034790,0.00421742 ,-0.00000727,0.02035075,0.00421414,0.00000777,-0.00044144,-0.00439645, 0.00000584,0.00000007,0.00126863,-0.00000084,-0.00151132,-0.00021607,- 0.00000054,0.00106597,0.00120507,-0.00000200,-0.00106582,0.00120507,-0 .00000277,0.00151150,-0.00021641,0.00000057,0.00000005,0.00028453,-0.0 0000072,0.00001163,-0.03966665,0.00000494,-0.00001407,0.03649669,-0.00 000181,0.00000480,0.00501947,0.00000719,0.00000133,0.00460167,-0.00001 876,-0.00000082,0.00460168,-0.00000123,0.00000721,0.00501930,0.0000000 9,-0.00000085,-0.00004355,0.00000056,-0.00000011,-0.00019737,0.0000004 4,-0.00000289,-0.00254341,0.00000180,-0.00000188,-0.00254331,-0.000001 36,0.00000013,-0.00019738,0.00000016,-0.00000072,-0.00083755,-0.000057 95,0.00000493,-0.03190694,0.00007087,-0.00001113,0.01902738\\0.0000050 4,0.00001118,-0.00000244,0.00000449,-0.00001286,0.00000032,-0.00000100 ,0.00001740,0.00000047,0.00000900,-0.00000849,-0.00000277,-0.00000661, -0.00000254,0.00000251,-0.00000133,-0.00000460,0.00000008,-0.00000232, 0.00000355,0.00000048,-0.00000162,-0.00000388,0.00000052,-0.00000181,0 .00000440,0.00000013,0.00000373,0.00000025,0.00000065,-0.00000499,-0.0 0000516,0.00000009,-0.00000260,0.00000077,-0.00000003\\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 10 minutes 34.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 22:47:55 2012.