Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69814/Gau-27022.inp -scrdir=/home/scan-user-1/run/69814/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27023. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3676957.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 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 freq ------------------ Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21988 -0.67691 0.00001 C -0.00012 -1.37462 -0.00002 C 1.21974 -0.67714 0.00002 C 1.27818 0.7206 0. C -1.27805 0.72081 0.00001 H -2.14166 -1.27129 0.00001 H -0.00024 -2.46625 -0.00006 H 2.14143 -1.27165 0.00001 H 2.28315 1.15981 -0.00001 H -2.28291 1.16028 0.00002 B 0.00016 1.53218 -0.00001 H 0.00023 2.75179 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 estimate D2E/DX2 ! ! R2 R(1,5) 1.3989 estimate D2E/DX2 ! ! R3 R(1,6) 1.0968 estimate D2E/DX2 ! ! R4 R(2,3) 1.4052 estimate D2E/DX2 ! ! R5 R(2,7) 1.0916 estimate D2E/DX2 ! ! R6 R(3,4) 1.399 estimate D2E/DX2 ! ! R7 R(3,8) 1.0968 estimate D2E/DX2 ! ! R8 R(4,9) 1.0968 estimate D2E/DX2 ! ! R9 R(4,11) 1.5139 estimate D2E/DX2 ! ! R10 R(5,10) 1.0968 estimate D2E/DX2 ! ! R11 R(5,11) 1.514 estimate D2E/DX2 ! ! R12 R(11,12) 1.2196 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.1528 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.4155 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.4317 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4702 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7636 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7662 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1539 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.4174 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.4287 estimate D2E/DX2 ! ! A10 A(3,4,9) 116.0012 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0228 estimate D2E/DX2 ! ! A12 A(9,4,11) 123.976 estimate D2E/DX2 ! ! A13 A(1,5,10) 116.0046 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0232 estimate D2E/DX2 ! ! A15 A(10,5,11) 123.9722 estimate D2E/DX2 ! ! A16 A(4,11,5) 115.177 estimate D2E/DX2 ! ! A17 A(4,11,12) 122.4137 estimate D2E/DX2 ! ! A18 A(5,11,12) 122.4094 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0038 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9974 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9976 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0012 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 179.9993 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -0.001 estimate D2E/DX2 ! ! D7 D(6,1,5,10) 0.0008 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -179.9996 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0045 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9995 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9966 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0006 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9972 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0025 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0013 estimate D2E/DX2 ! ! D16 D(8,3,4,11) 179.9984 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0002 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -179.9991 estimate D2E/DX2 ! ! D19 D(9,4,11,5) 179.9999 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0006 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0009 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 179.9984 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9987 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.002 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 -1.219882 -0.676908 0.000010 2 6 0 -0.000121 -1.374623 -0.000020 3 6 0 1.219736 -0.677141 0.000023 4 6 0 1.278175 0.720597 0.000003 5 6 0 -1.278045 0.720812 0.000005 6 1 0 -2.141662 -1.271286 0.000014 7 1 0 -0.000243 -2.466251 -0.000058 8 1 0 2.141430 -1.271652 0.000006 9 1 0 2.283153 1.159808 -0.000007 10 1 0 -2.282911 1.160282 0.000019 11 5 0 0.000164 1.532178 -0.000010 12 1 0 0.000234 2.751791 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405213 0.000000 3 C 2.439618 1.405181 0.000000 4 C 2.862396 2.454381 1.398959 0.000000 5 C 1.398930 2.454371 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957636 2.171241 7 H 2.165472 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144025 1.096797 2.171236 3.957616 9 H 3.955348 3.411258 2.122554 1.096762 3.588154 10 H 2.122569 3.411286 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513979 12 H 3.639321 4.126414 3.639335 2.399767 2.399765 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283092 2.452311 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435667 4.285127 5.048673 4.566064 0.000000 11 B 3.528006 3.998429 3.527957 2.313158 2.313166 12 H 4.557726 5.218042 4.557720 2.783187 2.783101 11 12 11 B 0.000000 12 H 1.219613 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 1.219884 -0.676904 -0.000010 2 6 0 0.000125 -1.374623 0.000020 3 6 0 -1.219734 -0.677145 -0.000023 4 6 0 -1.278177 0.720593 -0.000003 5 6 0 1.278043 0.720816 -0.000005 6 1 0 2.141666 -1.271279 -0.000014 7 1 0 0.000251 -2.466251 0.000058 8 1 0 -2.141426 -1.271659 -0.000006 9 1 0 -2.283157 1.159801 0.000007 10 1 0 2.282907 1.160289 -0.000019 11 5 0 -0.000169 1.532178 0.000010 12 1 0 -0.000243 2.751791 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117705 5.3385349 2.7118849 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 188.3652430768 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=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) = -219.020521780 A.U. after 13 cycles Convg = 0.4040D-08 -V/T = 2.0096 ********************************************************************** 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 -- -9.98373 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36660 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09152 -0.08396 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21463 0.23251 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45224 Alpha virt. eigenvalues -- 0.48951 0.50931 0.51666 0.61199 0.61766 Alpha virt. eigenvalues -- 0.67921 0.69132 0.73807 0.76096 0.78805 Alpha virt. eigenvalues -- 0.80225 0.80423 0.81751 0.82594 0.83737 Alpha virt. eigenvalues -- 0.85614 0.86857 0.93695 0.98944 1.00631 Alpha virt. eigenvalues -- 1.01161 1.03243 1.03461 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16351 1.18781 1.26625 1.28268 Alpha virt. eigenvalues -- 1.30642 1.39433 1.39739 1.40918 1.48859 Alpha virt. eigenvalues -- 1.55981 1.58309 1.61756 1.62212 1.63734 Alpha virt. eigenvalues -- 1.75574 1.84665 1.86779 2.00347 2.06998 Alpha virt. eigenvalues -- 2.07250 2.08965 2.11645 2.11770 2.15270 Alpha virt. eigenvalues -- 2.18632 2.20394 2.28155 2.36366 2.45622 Alpha virt. eigenvalues -- 2.48134 2.50317 2.52051 2.52954 2.53666 Alpha virt. eigenvalues -- 2.58793 2.59217 2.60337 2.66657 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74793 2.77924 2.81016 Alpha virt. eigenvalues -- 2.88024 2.91968 2.93061 3.13318 3.19458 Alpha virt. eigenvalues -- 3.24153 3.31581 3.41453 3.42270 3.50916 Alpha virt. eigenvalues -- 3.61979 3.66294 3.86850 4.07514 4.38391 Alpha virt. eigenvalues -- 4.41723 4.61077 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860420 0.528613 -0.039812 -0.031083 0.574302 0.322488 2 C 0.528613 4.989882 0.528638 -0.037435 -0.037434 -0.070232 3 C -0.039812 0.528638 4.860426 0.574277 -0.031086 0.007306 4 C -0.031083 -0.037435 0.574277 4.812626 -0.011682 0.000213 5 C 0.574302 -0.037434 -0.031086 -0.011682 4.812666 -0.052686 6 H 0.322488 -0.070232 0.007306 0.000213 -0.052686 0.836314 7 H -0.054914 0.339929 -0.054916 0.006205 0.006206 -0.009984 8 H 0.007306 -0.070233 0.322489 -0.052684 0.000213 -0.000271 9 H 0.000828 0.008774 -0.043601 0.310768 0.003106 0.000018 10 H -0.043603 0.008774 0.000828 0.003105 0.310769 -0.016060 11 B -0.017384 -0.078153 -0.017387 0.559738 0.559699 0.009115 12 H 0.001134 0.001585 0.001134 -0.026289 -0.026293 -0.000189 7 8 9 10 11 12 1 C -0.054914 0.007306 0.000828 -0.043603 -0.017384 0.001134 2 C 0.339929 -0.070233 0.008774 0.008774 -0.078153 0.001585 3 C -0.054916 0.322489 -0.043601 0.000828 -0.017387 0.001134 4 C 0.006205 -0.052684 0.310768 0.003105 0.559738 -0.026289 5 C 0.006206 0.000213 0.003106 0.310769 0.559699 -0.026293 6 H -0.009984 -0.000271 0.000018 -0.016060 0.009115 -0.000189 7 H 0.803907 -0.009985 -0.000283 -0.000283 0.000678 0.000012 8 H -0.009985 0.836312 -0.016061 0.000018 0.009115 -0.000189 9 H -0.000283 -0.016061 0.840477 -0.000154 -0.060557 -0.002388 10 H -0.000283 0.000018 -0.000154 0.840467 -0.060551 -0.002388 11 B 0.000678 0.009115 -0.060557 -0.060551 3.844433 0.320738 12 H 0.000012 -0.000189 -0.002388 -0.002388 0.320738 0.958321 Mulliken atomic charges: 1 1 C -0.108294 2 C -0.112708 3 C -0.108297 4 C -0.107761 5 C -0.107780 6 H -0.026032 7 H -0.026572 8 H -0.026030 9 H -0.040927 10 H -0.040923 11 B -0.069486 12 H -0.225190 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134326 2 C -0.139280 3 C -0.134327 4 C -0.148688 5 C -0.148704 11 B -0.294675 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.9330 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8495 Z= 0.0000 Tot= 2.8495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8503 YY= -49.9740 ZZ= -41.9741 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4158 YY= -4.7079 ZZ= 3.2920 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -28.4356 ZZZ= 0.0000 XYY= 0.0023 XXY= -4.6427 XXZ= 0.0000 XZZ= 0.0003 YZZ= -2.6242 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8031 YYYY= -431.2555 ZZZZ= -47.1667 XXXY= 0.0023 XXXZ= -0.0002 YYYX= 0.0063 YYYZ= -0.0012 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -124.8715 XXZZ= -70.9581 YYZZ= -73.2462 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883652430768D+02 E-N=-8.921603263589D+02 KE= 2.169325320314D+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 0.000259311 0.000059873 -0.000003246 2 6 -0.000014777 -0.000198327 0.000004659 3 6 -0.000243248 0.000080565 -0.000007042 4 6 0.000018245 -0.000284258 0.000001521 5 6 -0.000001020 -0.000256240 0.000001657 6 1 -0.000099907 0.000057349 -0.000000419 7 1 0.000001908 0.000060690 0.000001508 8 1 0.000098078 0.000054391 0.000000779 9 1 -0.000012363 0.000067617 0.000000835 10 1 0.000011137 0.000062999 -0.000000144 11 5 -0.000019187 0.000728372 -0.000000688 12 1 0.000001822 -0.000433033 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728372 RMS 0.000173181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433033 RMS 0.000086245 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.01335 0.01513 0.01602 0.01897 Eigenvalues --- 0.02020 0.02042 0.02063 0.02070 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23287 0.30122 Eigenvalues --- 0.30589 0.34039 0.34039 0.34043 0.34043 Eigenvalues --- 0.34625 0.42342 0.42934 0.45028 0.45794 RFO step: Lambda=-1.84436417D-06 EMin= 1.11067327D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041530 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65547 -0.00005 0.00000 -0.00011 -0.00011 2.65536 R2 2.64359 -0.00005 0.00000 -0.00011 -0.00011 2.64349 R3 2.07265 0.00005 0.00000 0.00016 0.00016 2.07280 R4 2.65541 -0.00003 0.00000 -0.00008 -0.00008 2.65533 R5 2.06288 -0.00006 0.00000 -0.00018 -0.00018 2.06270 R6 2.64365 -0.00006 0.00000 -0.00013 -0.00013 2.64352 R7 2.07265 0.00005 0.00000 0.00016 0.00016 2.07280 R8 2.07258 0.00002 0.00000 0.00005 0.00005 2.07263 R9 2.86091 0.00003 0.00000 0.00011 0.00011 2.86102 R10 2.07258 0.00002 0.00000 0.00004 0.00004 2.07263 R11 2.86101 0.00001 0.00000 0.00004 0.00004 2.86105 R12 2.30473 -0.00043 0.00000 -0.00186 -0.00186 2.30288 A1 2.13197 0.00009 0.00000 0.00040 0.00040 2.13237 A2 2.04929 0.00006 0.00000 0.00046 0.00046 2.04975 A3 2.10193 -0.00015 0.00000 -0.00086 -0.00086 2.10107 A4 2.10260 -0.00016 0.00000 -0.00076 -0.00076 2.10185 A5 2.09027 0.00008 0.00000 0.00039 0.00039 2.09066 A6 2.09031 0.00008 0.00000 0.00037 0.00037 2.09068 A7 2.13199 0.00009 0.00000 0.00039 0.00039 2.13238 A8 2.04932 0.00006 0.00000 0.00045 0.00045 2.04977 A9 2.10188 -0.00015 0.00000 -0.00083 -0.00083 2.10104 A10 2.02460 0.00003 0.00000 0.00024 0.00024 2.02484 A11 2.09479 0.00008 0.00000 0.00038 0.00038 2.09518 A12 2.16379 -0.00011 0.00000 -0.00063 -0.00063 2.16316 A13 2.02466 0.00002 0.00000 0.00021 0.00021 2.02487 A14 2.09480 0.00008 0.00000 0.00038 0.00038 2.09518 A15 2.16372 -0.00011 0.00000 -0.00059 -0.00059 2.16313 A16 2.01022 -0.00018 0.00000 -0.00080 -0.00080 2.00942 A17 2.13652 0.00009 0.00000 0.00039 0.00039 2.13691 A18 2.13645 0.00009 0.00000 0.00041 0.00041 2.13686 D1 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D2 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D3 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14157 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D13 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D14 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D21 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D22 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000433 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.001264 0.000060 NO RMS Displacement 0.000415 0.000040 NO Predicted change in Energy=-9.221818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219568 -0.676975 -0.000008 2 6 0 -0.000125 -1.375127 0.000000 3 6 0 1.219434 -0.677209 -0.000022 4 6 0 1.277889 0.720458 -0.000015 5 6 0 -1.277751 0.720688 -0.000010 6 1 0 -2.141919 -1.270617 0.000000 7 1 0 -0.000238 -2.466662 0.000012 8 1 0 2.141685 -1.271007 -0.000017 9 1 0 2.282789 1.159908 -0.000001 10 1 0 -2.282554 1.160363 0.000000 11 5 0 0.000151 1.532579 -0.000006 12 1 0 0.000236 2.751208 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405154 0.000000 3 C 2.439002 1.405138 0.000000 4 C 2.861836 2.454546 1.398889 0.000000 5 C 1.398874 2.454541 2.861826 2.555640 0.000000 6 H 1.096879 2.144343 3.413331 3.957205 2.170734 7 H 2.165582 1.091535 2.165581 3.433853 3.433838 8 H 3.413341 2.144339 1.096879 2.170733 3.957196 9 H 3.954825 3.411466 2.122669 1.096787 3.587529 10 H 2.122675 3.411479 3.954818 3.587515 1.096787 11 B 2.523855 2.907706 2.523849 1.513986 1.514002 12 H 3.638730 4.126335 3.638748 2.399238 2.399221 6 7 8 9 10 6 H 0.000000 7 H 2.453023 0.000000 8 H 4.283604 2.453044 0.000000 9 H 5.048316 4.285350 2.435007 0.000000 10 H 2.435044 4.285356 5.048311 4.565343 0.000000 11 B 3.527942 3.999241 3.527926 2.312859 2.312853 12 H 4.556743 5.217870 4.556756 2.782496 2.782430 11 12 11 B 0.000000 12 H 1.218629 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 1.219512 -0.677005 0.000000 2 6 0 0.000012 -1.375056 -0.000009 3 6 0 -1.219489 -0.677038 0.000013 4 6 0 -1.277828 0.720634 0.000007 5 6 0 1.277812 0.720654 0.000001 6 1 0 2.141815 -1.270723 -0.000008 7 1 0 0.000035 -2.466592 -0.000021 8 1 0 -2.141789 -1.270760 0.000009 9 1 0 -2.282693 1.160167 -0.000008 10 1 0 2.282650 1.160245 -0.000009 11 5 0 -0.000024 1.532650 -0.000003 12 1 0 -0.000008 2.751279 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5103338 5.3406191 2.7120746 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 188.3722497713 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) = -219.020522903 A.U. after 7 cycles Convg = 0.5497D-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 0.000030406 0.000020744 0.000001497 2 6 -0.000007502 -0.000045091 -0.000002419 3 6 -0.000022488 0.000032708 0.000002831 4 6 -0.000005265 -0.000122047 0.000000153 5 6 0.000010407 -0.000109866 0.000000165 6 1 -0.000027601 0.000018436 0.000000015 7 1 0.000000846 0.000020870 -0.000000457 8 1 0.000026748 0.000017125 -0.000000231 9 1 0.000006699 0.000013576 -0.000000889 10 1 -0.000007740 0.000011311 -0.000000413 11 5 -0.000006044 0.000202039 -0.000000144 12 1 0.000001532 -0.000059804 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202039 RMS 0.000047004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070380 RMS 0.000022449 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.12D-06 DEPred=-9.22D-07 R= 1.22D+00 SS= 1.41D+00 RLast= 2.96D-03 DXNew= 5.0454D-01 8.8899D-03 Trust test= 1.22D+00 RLast= 2.96D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01111 0.01336 0.01514 0.01602 0.01897 Eigenvalues --- 0.02020 0.02043 0.02063 0.02070 0.13891 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.19039 0.22000 0.22185 0.23835 0.30358 Eigenvalues --- 0.30589 0.33947 0.34039 0.34043 0.34066 Eigenvalues --- 0.34573 0.42340 0.43090 0.45022 0.45642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.59595714D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27758 -0.27758 Iteration 1 RMS(Cart)= 0.00014859 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65536 0.00000 -0.00003 0.00003 0.00000 2.65536 R2 2.64349 -0.00003 -0.00003 -0.00005 -0.00008 2.64340 R3 2.07280 0.00001 0.00004 0.00001 0.00005 2.07286 R4 2.65533 0.00001 -0.00002 0.00004 0.00002 2.65535 R5 2.06270 -0.00002 -0.00005 -0.00003 -0.00008 2.06262 R6 2.64352 -0.00004 -0.00004 -0.00007 -0.00010 2.64341 R7 2.07280 0.00001 0.00004 0.00001 0.00005 2.07286 R8 2.07263 0.00001 0.00001 0.00003 0.00004 2.07267 R9 2.86102 0.00004 0.00003 0.00015 0.00018 2.86119 R10 2.07263 0.00001 0.00001 0.00003 0.00004 2.07267 R11 2.86105 0.00004 0.00001 0.00014 0.00015 2.86120 R12 2.30288 -0.00006 -0.00052 0.00014 -0.00038 2.30249 A1 2.13237 0.00001 0.00011 -0.00004 0.00007 2.13244 A2 2.04975 0.00003 0.00013 0.00010 0.00023 2.04998 A3 2.10107 -0.00004 -0.00024 -0.00007 -0.00031 2.10076 A4 2.10185 -0.00003 -0.00021 0.00002 -0.00019 2.10165 A5 2.09066 0.00001 0.00011 0.00000 0.00010 2.09076 A6 2.09068 0.00001 0.00010 -0.00001 0.00009 2.09077 A7 2.13238 0.00001 0.00011 -0.00004 0.00007 2.13245 A8 2.04977 0.00002 0.00012 0.00010 0.00022 2.04999 A9 2.10104 -0.00004 -0.00023 -0.00006 -0.00029 2.10075 A10 2.02484 -0.00001 0.00007 -0.00009 -0.00002 2.02482 A11 2.09518 0.00004 0.00011 0.00013 0.00024 2.09541 A12 2.16316 -0.00003 -0.00017 -0.00004 -0.00021 2.16295 A13 2.02487 -0.00001 0.00006 -0.00010 -0.00005 2.02483 A14 2.09518 0.00004 0.00011 0.00013 0.00023 2.09542 A15 2.16313 -0.00003 -0.00017 -0.00002 -0.00019 2.16294 A16 2.00942 -0.00007 -0.00022 -0.00020 -0.00042 2.00900 A17 2.13691 0.00003 0.00011 0.00009 0.00020 2.13710 A18 2.13686 0.00004 0.00011 0.00011 0.00023 2.13708 D1 -0.00003 0.00000 -0.00003 0.00007 0.00005 0.00002 D2 3.14158 0.00000 -0.00002 0.00004 0.00003 -3.14158 D3 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D5 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14158 D6 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D9 0.00003 0.00000 0.00003 -0.00009 -0.00006 -0.00003 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14157 0.00000 0.00002 -0.00006 -0.00004 3.14157 D12 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D13 3.14156 0.00000 -0.00002 0.00009 0.00006 -3.14156 D14 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00001 D15 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D16 -3.14158 0.00000 0.00001 -0.00004 -0.00002 3.14158 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 3.14159 0.00000 -0.00001 0.00002 0.00002 -3.14158 D19 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D20 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D21 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D22 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14158 D23 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D24 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.000463 0.000060 NO RMS Displacement 0.000149 0.000040 NO Predicted change in Energy=-8.171873D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219503 -0.677019 0.000004 2 6 0 -0.000129 -1.375290 -0.000009 3 6 0 1.219373 -0.677249 0.000004 4 6 0 1.277792 0.720365 0.000000 5 6 0 -1.277654 0.720601 0.000006 6 1 0 -2.142075 -1.270372 0.000001 7 1 0 -0.000234 -2.466782 -0.000023 8 1 0 2.141837 -1.270770 -0.000005 9 1 0 2.282714 1.159824 -0.000017 10 1 0 -2.282487 1.160263 0.000001 11 5 0 0.000147 1.532804 -0.000003 12 1 0 0.000249 2.751232 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405154 0.000000 3 C 2.438877 1.405150 0.000000 4 C 2.861671 2.454557 1.398834 0.000000 5 C 1.398829 2.454553 2.861665 2.555445 0.000000 6 H 1.096908 2.144515 3.413375 3.957085 2.170530 7 H 2.165611 1.091492 2.165611 3.433839 3.433833 8 H 3.413378 2.144514 1.096908 2.170528 3.957079 9 H 3.954683 3.411476 2.122623 1.096810 3.587357 10 H 2.122625 3.411479 3.954678 3.587352 1.096810 11 B 2.524057 2.908094 2.524054 1.514079 1.514083 12 H 3.638777 4.126522 3.638784 2.399279 2.399270 6 7 8 9 10 6 H 0.000000 7 H 2.453341 0.000000 8 H 4.283912 2.453347 0.000000 9 H 5.048228 4.285338 2.434673 0.000000 10 H 2.434687 4.285339 5.048224 4.565201 0.000000 11 B 3.528018 3.999586 3.528012 2.312840 2.312835 12 H 4.556627 5.218014 4.556633 2.782486 2.782457 11 12 11 B 0.000000 12 H 1.218428 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 1.219448 -0.677019 -0.000005 2 6 0 0.000015 -1.375189 0.000008 3 6 0 -1.219429 -0.677047 -0.000005 4 6 0 -1.277732 0.720571 -0.000001 5 6 0 1.277714 0.720596 -0.000008 6 1 0 2.141970 -1.270448 -0.000002 7 1 0 0.000030 -2.466681 0.000022 8 1 0 -2.141942 -1.270492 0.000004 9 1 0 -2.282617 1.160113 0.000016 10 1 0 2.282584 1.160175 -0.000002 11 5 0 -0.000020 1.532905 0.000002 12 1 0 -0.000021 2.751333 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5097099 5.3411245 2.7120538 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 188.3720676373 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 6 cycles Convg = 0.2998D-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 -0.000005882 -0.000003897 -0.000001182 2 6 -0.000001946 0.000002095 0.000001804 3 6 0.000008280 -0.000000764 -0.000002186 4 6 -0.000013077 -0.000007500 -0.000000258 5 6 0.000013819 -0.000004098 -0.000000326 6 1 0.000003658 0.000002389 -0.000000016 7 1 0.000000306 -0.000002781 0.000000487 8 1 -0.000003882 0.000001840 0.000000181 9 1 0.000004353 0.000000875 0.000000734 10 1 -0.000004707 0.000000092 0.000000419 11 5 -0.000001579 0.000003265 0.000000206 12 1 0.000000658 0.000008485 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013819 RMS 0.000004551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008679 RMS 0.000002764 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.45D-08 DEPred=-8.17D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.01111 0.01336 0.01514 0.01603 0.01897 Eigenvalues --- 0.02020 0.02046 0.02063 0.02070 0.13595 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16080 Eigenvalues --- 0.18261 0.22000 0.22182 0.24565 0.30370 Eigenvalues --- 0.30591 0.33947 0.34039 0.34043 0.34186 Eigenvalues --- 0.34653 0.42339 0.43093 0.45010 0.45700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10030 -0.12579 0.02549 Iteration 1 RMS(Cart)= 0.00002216 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 2.65536 0.00000 0.00000 -0.00001 0.00000 2.65535 R2 2.64340 0.00000 -0.00001 0.00001 0.00000 2.64341 R3 2.07286 0.00000 0.00000 -0.00001 -0.00001 2.07284 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R6 2.64341 0.00000 -0.00001 0.00000 0.00000 2.64341 R7 2.07286 0.00000 0.00000 -0.00001 -0.00001 2.07284 R8 2.07267 0.00000 0.00000 0.00001 0.00001 2.07269 R9 2.86119 0.00000 0.00001 -0.00001 0.00000 2.86120 R10 2.07267 0.00000 0.00000 0.00001 0.00001 2.07269 R11 2.86120 0.00000 0.00001 -0.00002 0.00000 2.86120 R12 2.30249 0.00001 0.00001 0.00002 0.00003 2.30252 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.04998 0.00000 0.00001 -0.00001 0.00001 2.04999 A3 2.10076 0.00000 -0.00001 0.00000 0.00000 2.10075 A4 2.10165 0.00000 0.00000 -0.00002 -0.00002 2.10164 A5 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A6 2.09077 0.00000 0.00000 0.00001 0.00001 2.09078 A7 2.13245 0.00000 0.00000 0.00000 0.00000 2.13244 A8 2.04999 0.00000 0.00001 -0.00001 0.00000 2.04999 A9 2.10075 0.00000 -0.00001 0.00001 0.00000 2.10075 A10 2.02482 0.00000 -0.00001 -0.00001 -0.00002 2.02480 A11 2.09541 0.00001 0.00001 0.00002 0.00004 2.09545 A12 2.16295 0.00000 -0.00001 -0.00001 -0.00001 2.16294 A13 2.02483 0.00000 -0.00001 -0.00002 -0.00003 2.02480 A14 2.09542 0.00001 0.00001 0.00002 0.00003 2.09545 A15 2.16294 0.00000 0.00000 0.00000 -0.00001 2.16293 A16 2.00900 -0.00001 -0.00002 -0.00003 -0.00005 2.00895 A17 2.13710 0.00000 0.00001 0.00001 0.00002 2.13712 A18 2.13708 0.00001 0.00001 0.00002 0.00003 2.13711 D1 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00002 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -3.14156 0.00000 0.00001 -0.00005 -0.00005 3.14157 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D19 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D23 -3.14159 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 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-9.888985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219496 -0.677024 -0.000007 2 6 0 -0.000129 -1.375304 -0.000003 3 6 0 1.219367 -0.677254 -0.000016 4 6 0 1.277771 0.720359 -0.000013 5 6 0 -1.277634 0.720597 -0.000007 6 1 0 -2.142070 -1.270361 -0.000001 7 1 0 -0.000232 -2.466800 0.000007 8 1 0 2.141831 -1.270763 -0.000014 9 1 0 2.282705 1.159809 -0.000007 10 1 0 -2.282483 1.160243 0.000001 11 5 0 0.000145 1.532831 -0.000005 12 1 0 0.000254 2.751274 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405151 0.000000 3 C 2.438863 1.405150 0.000000 4 C 2.861646 2.454553 1.398832 0.000000 5 C 1.398831 2.454552 2.861644 2.555405 0.000000 6 H 1.096901 2.144510 3.413361 3.957054 2.170522 7 H 2.165618 1.091496 2.165617 3.433842 3.433840 8 H 3.413362 2.144510 1.096901 2.170522 3.957051 9 H 3.954664 3.411471 2.122614 1.096818 3.587328 10 H 2.122615 3.411472 3.954662 3.587326 1.096818 11 B 2.524081 2.908135 2.524080 1.514080 1.514082 12 H 3.638821 4.126579 3.638824 2.399306 2.399301 6 7 8 9 10 6 H 0.000000 7 H 2.453351 0.000000 8 H 4.283901 2.453353 0.000000 9 H 5.048204 4.285335 2.434651 0.000000 10 H 2.434657 4.285337 5.048202 4.565188 0.000000 11 B 3.528027 3.999631 3.528024 2.312839 2.312837 12 H 4.556655 5.218074 4.556658 2.782507 2.782493 11 12 11 B 0.000000 12 H 1.218443 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 1.219435 -0.677032 -0.000001 2 6 0 0.000006 -1.375202 -0.000005 3 6 0 -1.219428 -0.677042 0.000008 4 6 0 -1.277706 0.720576 0.000006 5 6 0 1.277699 0.720585 0.000000 6 1 0 2.141956 -1.270451 -0.000007 7 1 0 0.000011 -2.466698 -0.000014 8 1 0 -2.141945 -1.270468 0.000006 9 1 0 -2.282601 1.160117 -0.000001 10 1 0 2.282587 1.160141 -0.000008 11 5 0 -0.000007 1.532934 -0.000002 12 1 0 -0.000007 2.751377 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096152 5.3412227 2.7120562 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 188.3721258891 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) = -219.020522989 A.U. after 5 cycles Convg = 0.3490D-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 -0.000002344 -0.000001309 0.000000803 2 6 -0.000000770 0.000001082 -0.000001199 3 6 0.000003356 -0.000000135 0.000001394 4 6 -0.000002462 -0.000000526 0.000000225 5 6 0.000002755 0.000000858 0.000000286 6 1 0.000000287 0.000000430 -0.000000010 7 1 0.000000084 -0.000000111 -0.000000317 8 1 -0.000000418 0.000000270 -0.000000135 9 1 0.000000963 -0.000000239 -0.000000451 10 1 -0.000001093 -0.000000628 -0.000000286 11 5 -0.000000662 -0.000000606 -0.000000173 12 1 0.000000304 0.000000914 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001378 RMS 0.000000531 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= -1.09D-09 DEPred=-9.89D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.43D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.01112 0.01338 0.01514 0.01633 0.01901 Eigenvalues --- 0.02022 0.02063 0.02066 0.02236 0.13222 Eigenvalues --- 0.15308 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.17893 0.21535 0.22007 0.23265 0.30440 Eigenvalues --- 0.30584 0.33279 0.34004 0.34039 0.34043 Eigenvalues --- 0.34607 0.42334 0.43326 0.44943 0.45757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96169 0.07083 -0.04394 0.01143 Iteration 1 RMS(Cart)= 0.00000754 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 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R2 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R3 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R6 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R7 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R8 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R9 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R10 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86120 0.00000 0.00000 -0.00001 0.00000 2.86120 R12 2.30252 0.00000 0.00001 0.00000 0.00001 2.30253 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A3 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A4 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A5 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A6 2.09078 0.00000 0.00000 0.00000 0.00000 2.09077 A7 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A8 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A9 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A10 2.02480 0.00000 0.00000 0.00000 -0.00001 2.02479 A11 2.09545 0.00000 0.00000 0.00000 0.00001 2.09545 A12 2.16294 0.00000 0.00000 0.00000 0.00000 2.16294 A13 2.02480 0.00000 0.00000 -0.00001 -0.00001 2.02479 A14 2.09545 0.00000 0.00000 0.00000 0.00000 2.09546 A15 2.16293 0.00000 0.00000 0.00000 0.00000 2.16294 A16 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A17 2.13712 0.00000 0.00000 0.00000 0.00000 2.13712 A18 2.13711 0.00000 0.00000 0.00000 0.00000 2.13712 D1 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-7.118325D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.18 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4557 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4149 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7925 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4558 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3641 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0604 -DE/DX = 0.0 ! ! A12 A(9,4,11) 123.9273 -DE/DX = 0.0 ! ! A13 A(1,5,10) 116.0126 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0605 -DE/DX = 0.0 ! ! A15 A(10,5,11) 123.927 -DE/DX = 0.0 ! ! A16 A(4,11,5) 115.1042 -DE/DX = 0.0 ! ! A17 A(4,11,12) 122.4481 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.4476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0005 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 180.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -180.0005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.0004 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 180.0005 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) -0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -180.0005 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) 180.0004 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0002 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) 0.0005 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 180.0006 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) -180.0002 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219496 -0.677024 -0.000007 2 6 0 -0.000129 -1.375304 -0.000003 3 6 0 1.219367 -0.677254 -0.000016 4 6 0 1.277771 0.720359 -0.000013 5 6 0 -1.277634 0.720597 -0.000007 6 1 0 -2.142070 -1.270361 -0.000001 7 1 0 -0.000232 -2.466800 0.000007 8 1 0 2.141831 -1.270763 -0.000014 9 1 0 2.282705 1.159809 -0.000007 10 1 0 -2.282483 1.160243 0.000001 11 5 0 0.000145 1.532831 -0.000005 12 1 0 0.000254 2.751274 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405151 0.000000 3 C 2.438863 1.405150 0.000000 4 C 2.861646 2.454553 1.398832 0.000000 5 C 1.398831 2.454552 2.861644 2.555405 0.000000 6 H 1.096901 2.144510 3.413361 3.957054 2.170522 7 H 2.165618 1.091496 2.165617 3.433842 3.433840 8 H 3.413362 2.144510 1.096901 2.170522 3.957051 9 H 3.954664 3.411471 2.122614 1.096818 3.587328 10 H 2.122615 3.411472 3.954662 3.587326 1.096818 11 B 2.524081 2.908135 2.524080 1.514080 1.514082 12 H 3.638821 4.126579 3.638824 2.399306 2.399301 6 7 8 9 10 6 H 0.000000 7 H 2.453351 0.000000 8 H 4.283901 2.453353 0.000000 9 H 5.048204 4.285335 2.434651 0.000000 10 H 2.434657 4.285337 5.048202 4.565188 0.000000 11 B 3.528027 3.999631 3.528024 2.312839 2.312837 12 H 4.556655 5.218074 4.556658 2.782507 2.782493 11 12 11 B 0.000000 12 H 1.218443 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 1.219435 -0.677032 -0.000001 2 6 0 0.000006 -1.375202 -0.000005 3 6 0 -1.219428 -0.677042 0.000008 4 6 0 -1.277706 0.720576 0.000006 5 6 0 1.277699 0.720585 0.000000 6 1 0 2.141956 -1.270451 -0.000007 7 1 0 0.000011 -2.466698 -0.000014 8 1 0 -2.141945 -1.270468 0.000006 9 1 0 -2.282601 1.160117 -0.000001 10 1 0 2.282587 1.160141 -0.000008 11 5 0 -0.000007 1.532934 -0.000002 12 1 0 -0.000007 2.751377 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096152 5.3412227 2.7120562 ********************************************************************** 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 -- 0.35288 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86832 2.00412 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11759 2.15267 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36344 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31689 3.41497 3.42256 3.50884 Alpha virt. eigenvalues -- 3.62022 3.66281 3.86815 4.07555 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860426 0.528388 -0.039742 -0.031098 0.574413 0.322495 2 C 0.528388 4.990313 0.528389 -0.037406 -0.037406 -0.070278 3 C -0.039742 0.528389 4.860426 0.574411 -0.031098 0.007307 4 C -0.031098 -0.037406 0.574411 4.812608 -0.011785 0.000212 5 C 0.574413 -0.037406 -0.031098 -0.011785 4.812609 -0.052680 6 H 0.322495 -0.070278 0.007307 0.000212 -0.052680 0.836429 7 H -0.054930 0.340041 -0.054930 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070278 0.322495 -0.052680 0.000212 -0.000271 9 H 0.000827 0.008781 -0.043544 0.310662 0.003115 0.000018 10 H -0.043545 0.008781 0.000827 0.003115 0.310662 -0.016107 11 B -0.017379 -0.078132 -0.017379 0.559743 0.559742 0.009124 12 H 0.001128 0.001589 0.001128 -0.026247 -0.026247 -0.000189 7 8 9 10 11 12 1 C -0.054930 0.007307 0.000827 -0.043545 -0.017379 0.001128 2 C 0.340041 -0.070278 0.008781 0.008781 -0.078132 0.001589 3 C -0.054930 0.322495 -0.043544 0.000827 -0.017379 0.001128 4 C 0.006201 -0.052680 0.310662 0.003115 0.559743 -0.026247 5 C 0.006201 0.000212 0.003115 0.310662 0.559742 -0.026247 6 H -0.009969 -0.000271 0.000018 -0.016107 0.009124 -0.000189 7 H 0.803718 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836429 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840726 -0.000154 -0.060627 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840725 -0.060627 -0.002386 11 B 0.000675 0.009124 -0.060627 -0.060627 3.844678 0.320827 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320827 0.957633 Mulliken atomic charges: 1 1 C -0.108290 2 C -0.112781 3 C -0.108290 4 C -0.107737 5 C -0.107737 6 H -0.026092 7 H -0.026485 8 H -0.026092 9 H -0.041028 10 H -0.041028 11 B -0.069768 12 H -0.224674 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134382 2 C -0.139265 3 C -0.134382 4 C -0.148764 5 C -0.148765 11 B -0.294442 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8901 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8455 Z= 0.0000 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8550 YY= -49.9593 ZZ= -41.9730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4075 YY= -4.6969 ZZ= 3.2894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -28.3853 ZZZ= 0.0000 XYY= 0.0001 XXY= -4.6396 XXZ= -0.0001 XZZ= 0.0000 YZZ= -2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7277 YYYY= -431.1233 ZZZZ= -47.1655 XXXY= 0.0001 XXXZ= 0.0004 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -124.8738 XXZZ= -70.9376 YYZZ= -73.2483 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.883721258891D+02 E-N=-8.921760092630D+02 KE= 2.169336578702D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\22- Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=gr id=ultrafine\\boratabenzene freq\\-1,1\C,-1.2194958804,-0.6770244489,- 0.0000066057\C,-0.0001290808,-1.3753042696,-0.0000025148\C,1.219367188 ,-0.6772539513,-0.0000157827\C,1.277770669,0.7203586201,-0.0000133622\ C,-1.2776341452,0.7205974497,-0.0000073792\H,-2.1420698915,-1.27036139 02,-0.000000793\H,-0.0002324845,-2.4668001077,0.0000065782\H,2.1418307 958,-1.2707626222,-0.000013526\H,2.2827048711,1.1598092458,-0.00000681 51\H,-2.2824831437,1.1602431238,0.0000006648\B,0.0001451343,1.53283108 85,-0.0000050199\H,0.0002539678,2.7512742619,0.0000055557\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=3.490e-09\RMSF=1.110e-06\D ipole=-0.0001061,-1.1194925,0.0000036\Quadrupole=1.0464337,-3.492025,2 .4455913,-0.0004296,0.0000074,-0.0000176\PG=C01 [X(C5H6B1)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 5 minutes 39.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 14:26:51 2013. 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 freq ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2194958804,-0.6770244489,-0.0000066057 C,0,-0.0001290808,-1.3753042696,-0.0000025148 C,0,1.219367188,-0.6772539513,-0.0000157827 C,0,1.277770669,0.7203586201,-0.0000133622 C,0,-1.2776341452,0.7205974497,-0.0000073792 H,0,-2.1420698915,-1.2703613902,-0.000000793 H,0,-0.0002324845,-2.4668001077,0.0000065782 H,0,2.1418307958,-1.2707626222,-0.000013526 H,0,2.2827048711,1.1598092458,-0.0000068151 H,0,-2.2824831437,1.1602431238,0.0000006648 B,0,0.0001451343,1.5328310885,-0.0000050199 H,0,0.0002539678,2.7512742619,0.0000055557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3988 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4051 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5141 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.5141 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.2184 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.18 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4557 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.3644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4149 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.7925 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.7926 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1801 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.4558 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.3641 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 116.0123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0604 calculate D2E/DX2 analytically ! ! A12 A(9,4,11) 123.9273 calculate D2E/DX2 analytically ! ! A13 A(1,5,10) 116.0126 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 120.0605 calculate D2E/DX2 analytically ! ! A15 A(10,5,11) 123.927 calculate D2E/DX2 analytically ! ! A16 A(4,11,5) 115.1042 calculate D2E/DX2 analytically ! ! A17 A(4,11,12) 122.4481 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 122.4476 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,10) -179.9993 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,10) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,11) 179.9995 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -179.9993 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.999 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -179.9995 calculate D2E/DX2 analytically ! ! D17 D(3,4,11,5) -0.0003 calculate D2E/DX2 analytically ! ! D18 D(3,4,11,12) 179.9995 calculate D2E/DX2 analytically ! ! D19 D(9,4,11,5) -179.9996 calculate D2E/DX2 analytically ! ! D20 D(9,4,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,4) 0.0005 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,12) -179.9994 calculate D2E/DX2 analytically ! ! D23 D(10,5,11,4) 179.9998 calculate D2E/DX2 analytically ! ! D24 D(10,5,11,12) 0.0 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 -1.219496 -0.677024 -0.000007 2 6 0 -0.000129 -1.375304 -0.000003 3 6 0 1.219367 -0.677254 -0.000016 4 6 0 1.277771 0.720359 -0.000013 5 6 0 -1.277634 0.720597 -0.000007 6 1 0 -2.142070 -1.270361 -0.000001 7 1 0 -0.000232 -2.466800 0.000007 8 1 0 2.141831 -1.270763 -0.000014 9 1 0 2.282705 1.159809 -0.000007 10 1 0 -2.282483 1.160243 0.000001 11 5 0 0.000145 1.532831 -0.000005 12 1 0 0.000254 2.751274 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405151 0.000000 3 C 2.438863 1.405150 0.000000 4 C 2.861646 2.454553 1.398832 0.000000 5 C 1.398831 2.454552 2.861644 2.555405 0.000000 6 H 1.096901 2.144510 3.413361 3.957054 2.170522 7 H 2.165618 1.091496 2.165617 3.433842 3.433840 8 H 3.413362 2.144510 1.096901 2.170522 3.957051 9 H 3.954664 3.411471 2.122614 1.096818 3.587328 10 H 2.122615 3.411472 3.954662 3.587326 1.096818 11 B 2.524081 2.908135 2.524080 1.514080 1.514082 12 H 3.638821 4.126579 3.638824 2.399306 2.399301 6 7 8 9 10 6 H 0.000000 7 H 2.453351 0.000000 8 H 4.283901 2.453353 0.000000 9 H 5.048204 4.285335 2.434651 0.000000 10 H 2.434657 4.285337 5.048202 4.565188 0.000000 11 B 3.528027 3.999631 3.528024 2.312839 2.312837 12 H 4.556655 5.218074 4.556658 2.782507 2.782493 11 12 11 B 0.000000 12 H 1.218443 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 1.219435 -0.677032 -0.000001 2 6 0 0.000006 -1.375202 -0.000005 3 6 0 -1.219428 -0.677042 0.000008 4 6 0 -1.277706 0.720576 0.000006 5 6 0 1.277699 0.720585 0.000000 6 1 0 2.141956 -1.270451 -0.000007 7 1 0 0.000011 -2.466698 -0.000014 8 1 0 -2.141945 -1.270468 0.000006 9 1 0 -2.282601 1.160117 -0.000001 10 1 0 2.282587 1.160141 -0.000008 11 5 0 -0.000007 1.532934 -0.000002 12 1 0 -0.000007 2.751377 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096152 5.3412227 2.7120562 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 188.3721258891 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) = -219.020522989 A.U. after 1 cycles Convg = 0.1482D-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. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D-10 3.53D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.86D-13 7.67D-08. Inverted reduced A of dimension 209 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 -- 0.35288 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86832 2.00412 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11759 2.15267 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36344 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31689 3.41497 3.42256 3.50884 Alpha virt. eigenvalues -- 3.62022 3.66281 3.86815 4.07555 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860426 0.528388 -0.039742 -0.031098 0.574413 0.322495 2 C 0.528388 4.990312 0.528389 -0.037406 -0.037406 -0.070278 3 C -0.039742 0.528389 4.860426 0.574411 -0.031098 0.007307 4 C -0.031098 -0.037406 0.574411 4.812608 -0.011785 0.000212 5 C 0.574413 -0.037406 -0.031098 -0.011785 4.812609 -0.052680 6 H 0.322495 -0.070278 0.007307 0.000212 -0.052680 0.836429 7 H -0.054930 0.340041 -0.054930 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070278 0.322495 -0.052680 0.000212 -0.000271 9 H 0.000827 0.008781 -0.043544 0.310662 0.003115 0.000018 10 H -0.043545 0.008781 0.000827 0.003115 0.310662 -0.016107 11 B -0.017379 -0.078132 -0.017379 0.559743 0.559742 0.009124 12 H 0.001128 0.001589 0.001128 -0.026247 -0.026247 -0.000189 7 8 9 10 11 12 1 C -0.054930 0.007307 0.000827 -0.043545 -0.017379 0.001128 2 C 0.340041 -0.070278 0.008781 0.008781 -0.078132 0.001589 3 C -0.054930 0.322495 -0.043544 0.000827 -0.017379 0.001128 4 C 0.006201 -0.052680 0.310662 0.003115 0.559743 -0.026247 5 C 0.006201 0.000212 0.003115 0.310662 0.559742 -0.026247 6 H -0.009969 -0.000271 0.000018 -0.016107 0.009124 -0.000189 7 H 0.803718 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836429 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840726 -0.000154 -0.060627 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840725 -0.060627 -0.002386 11 B 0.000675 0.009124 -0.060627 -0.060627 3.844678 0.320827 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320827 0.957633 Mulliken atomic charges: 1 1 C -0.108290 2 C -0.112780 3 C -0.108290 4 C -0.107737 5 C -0.107737 6 H -0.026092 7 H -0.026485 8 H -0.026092 9 H -0.041028 10 H -0.041028 11 B -0.069768 12 H -0.224674 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134382 2 C -0.139265 3 C -0.134382 4 C -0.148764 5 C -0.148765 11 B -0.294442 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C 0.134985 2 C -0.261618 3 C 0.134986 4 C -0.221353 5 C -0.221352 6 H -0.095707 7 H -0.072754 8 H -0.095707 9 H -0.093124 10 H -0.093124 11 B 0.163283 12 H -0.278516 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039278 2 C -0.334372 3 C 0.039279 4 C -0.314477 5 C -0.314475 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 B -0.115233 12 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8901 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8455 Z= 0.0000 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8550 YY= -49.9593 ZZ= -41.9730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4075 YY= -4.6969 ZZ= 3.2894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -28.3853 ZZZ= 0.0000 XYY= 0.0001 XXY= -4.6396 XXZ= -0.0001 XZZ= 0.0000 YZZ= -2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7277 YYYY= -431.1233 ZZZZ= -47.1655 XXXY= 0.0001 XXXZ= 0.0004 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -124.8738 XXZZ= -70.9376 YYZZ= -73.2483 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.883721258891D+02 E-N=-8.921760084311D+02 KE= 2.169336577172D+02 Exact polarizability: 83.368 0.000 86.203 0.000 0.000 26.845 Approx polarizability: 136.482 0.000 142.530 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 --- -7.1651 -0.0006 0.0003 0.0003 3.3462 4.7101 Low frequencies --- 371.2978 404.4172 565.0786 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 -- 371.2978 404.4172 565.0786 Red. masses -- 2.6874 3.2195 5.7675 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3051 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 0.21 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 0.21 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 -0.08 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 0.06 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 -- 568.3385 607.6444 710.6900 Red. masses -- 6.2921 1.4178 2.2829 Frc consts -- 1.1975 0.3084 0.6793 IR Inten -- 0.0887 11.4044 3.3436 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 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.00 0.31 0.00 0.00 0.00 -0.28 0.00 0.00 -0.59 8 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 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 -- 755.8945 814.6908 873.4389 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6461 IR Inten -- 7.1936 0.0000 27.8559 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 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 7 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 10 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 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 -- 905.9183 917.1694 950.7255 Red. masses -- 3.5402 1.2954 6.0050 Frc consts -- 1.7118 0.6420 3.1979 IR Inten -- 0.1173 0.8673 0.3361 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 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 3 6 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 4 6 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 5 6 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 6 1 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 7 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 8 1 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.00 9 1 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 10 1 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 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 -- 951.3699 960.3882 1012.2688 Red. masses -- 1.3066 1.1663 2.3594 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8172 3.9348 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 0.00 0.00 0.00 0.03 0.00 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.02 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 -0.02 -0.10 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 -0.31 -0.25 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.26 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 0.31 -0.25 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.38 -0.14 -0.48 0.00 10 1 0.00 0.00 -0.45 0.00 0.00 -0.38 0.14 -0.48 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 -- 1084.7804 1175.1250 1179.8326 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8785 0.9501 IR Inten -- 3.3534 0.9441 1.0095 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 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 3 6 0.04 0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 4 6 0.04 -0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 5 6 0.04 0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 1 -0.08 -0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 7 1 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 8 1 -0.08 0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 9 1 -0.15 -0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 10 1 -0.15 0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 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 -- 1227.4314 1333.4477 1448.9957 Red. masses -- 2.3771 2.2847 1.9902 Frc consts -- 2.1101 2.3935 2.4619 IR Inten -- 1.3486 30.6982 9.1260 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 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 0.00 4 6 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.15 0.00 5 6 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 0.00 6 1 -0.12 -0.21 0.00 0.18 0.35 0.00 -0.15 -0.38 0.00 7 1 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 0.00 8 1 -0.12 0.21 0.00 0.18 -0.35 0.00 0.15 -0.38 0.00 9 1 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 0.00 10 1 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 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 -- 1462.9780 1564.5946 1591.9130 Red. masses -- 2.0551 4.1864 4.2807 Frc consts -- 2.5915 6.0380 6.3915 IR Inten -- 13.8639 7.2350 40.2294 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 -0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 3 6 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 4 6 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 5 6 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 6 1 0.33 0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 7 1 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 8 1 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 9 1 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 10 1 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 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 -- 2446.8699 3027.4564 3029.6567 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8618 5.8263 5.8541 IR Inten -- 368.3009 108.1354 0.1261 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 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 0.00 7 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 0.00 9 1 -0.02 0.02 0.00 0.41 -0.18 0.00 -0.45 0.20 0.00 10 1 0.02 0.02 0.00 -0.41 -0.18 0.00 -0.45 -0.20 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 -- 3059.7409 3061.3293 3116.2133 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0276 6.0107 6.2520 IR Inten -- 379.6592 10.0759 112.0023 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 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 3 6 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 4 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 6 1 0.41 -0.26 0.00 -0.34 0.22 0.00 -0.19 0.12 0.00 7 1 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 0.00 8 1 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 0.00 9 1 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 0.00 10 1 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 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 -- 327.56211 337.88915 665.45126 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50962 5.34122 2.71206 Zero-point vibrational energy 246309.3 (Joules/Mol) 58.86933 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.87 813.02 817.71 874.26 (Kelvin) 1022.52 1087.56 1172.16 1256.68 1303.41 1319.60 1367.88 1368.81 1381.78 1456.43 1560.76 1690.74 1697.51 1766.00 1918.53 2084.78 2104.90 2251.10 2290.40 3520.50 4355.83 4358.99 4402.28 4404.56 4483.53 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 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.367083D-30 -30.435236 -70.079721 Total V=0 0.520272D+13 12.716231 29.280204 Vib (Bot) 0.142121D-42 -42.847342 -98.659650 Vib (Bot) 1 0.489897D+00 -0.309895 -0.713561 Vib (Bot) 2 0.439295D+00 -0.357244 -0.822585 Vib (Bot) 3 0.273684D+00 -0.562751 -1.295782 Vib (Bot) 4 0.271243D+00 -0.566641 -1.304740 Vib (Bot) 5 0.243801D+00 -0.612964 -1.411401 Vib (V=0) 0.201431D+01 0.304125 0.700274 Vib (V=0) 1 0.120000D+01 0.079181 0.182321 Vib (V=0) 2 0.116557D+01 0.066537 0.153208 Vib (V=0) 3 0.107000D+01 0.029385 0.067661 Vib (V=0) 4 0.106883D+01 0.028911 0.066569 Vib (V=0) 5 0.105627D+01 0.023776 0.054746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971490D+05 4.987438 11.484002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002299 -0.000001331 0.000000802 2 6 -0.000000787 0.000001100 -0.000001198 3 6 0.000003319 -0.000000163 0.000001392 4 6 -0.000002475 -0.000000518 0.000000224 5 6 0.000002770 0.000000855 0.000000284 6 1 0.000000286 0.000000433 -0.000000010 7 1 0.000000086 -0.000000096 -0.000000316 8 1 -0.000000409 0.000000270 -0.000000134 9 1 0.000000976 -0.000000234 -0.000000451 10 1 -0.000001102 -0.000000624 -0.000000286 11 5 -0.000000669 -0.000000615 -0.000000173 12 1 0.000000304 0.000000922 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001379 RMS 0.000000529 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01342 0.01533 0.01785 0.01979 0.02087 Eigenvalues --- 0.02258 0.02694 0.02706 0.03008 0.08588 Eigenvalues --- 0.10517 0.10666 0.11057 0.12595 0.12604 Eigenvalues --- 0.15784 0.17513 0.18774 0.21446 0.24519 Eigenvalues --- 0.29556 0.32623 0.32945 0.33167 0.33254 Eigenvalues --- 0.34432 0.37055 0.42941 0.43406 0.48248 Angle between quadratic step and forces= 46.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R2 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R3 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R6 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R7 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R8 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R9 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R10 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R12 2.30252 0.00000 0.00000 0.00000 0.00000 2.30253 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A3 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A4 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A5 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A6 2.09078 0.00000 0.00000 0.00000 0.00000 2.09077 A7 2.13244 0.00000 0.00000 -0.00001 -0.00001 2.13244 A8 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A9 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A10 2.02480 0.00000 0.00000 -0.00001 -0.00001 2.02479 A11 2.09545 0.00000 0.00000 0.00001 0.00001 2.09545 A12 2.16294 0.00000 0.00000 0.00000 0.00000 2.16294 A13 2.02480 0.00000 0.00000 -0.00001 -0.00001 2.02479 A14 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A15 2.16293 0.00000 0.00000 0.00001 0.00001 2.16294 A16 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A17 2.13712 0.00000 0.00000 0.00000 0.00000 2.13712 A18 2.13711 0.00000 0.00000 0.00001 0.00001 2.13712 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.402151D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.18 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4557 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4149 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7925 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4558 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3641 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0604 -DE/DX = 0.0 ! ! A12 A(9,4,11) 123.9273 -DE/DX = 0.0 ! ! A13 A(1,5,10) 116.0126 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0605 -DE/DX = 0.0 ! ! A15 A(10,5,11) 123.927 -DE/DX = 0.0 ! ! A16 A(4,11,5) 115.1042 -DE/DX = 0.0 ! ! A17 A(4,11,12) 122.4481 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.4476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0005 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.9997 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 180.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 179.9995 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.0004 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 180.0005 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) -0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) 179.9995 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) 180.0004 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0002 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) 0.0005 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 180.0006 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 179.9998 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\22- Jan-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\boratabenzene freq\\-1,1\C,-1.2194958804,-0.6770244489,- 0.0000066057\C,-0.0001290808,-1.3753042696,-0.0000025148\C,1.219367188 ,-0.6772539513,-0.0000157827\C,1.277770669,0.7203586201,-0.0000133622\ C,-1.2776341452,0.7205974497,-0.0000073792\H,-2.1420698915,-1.27036139 02,-0.000000793\H,-0.0002324845,-2.4668001077,0.0000065782\H,2.1418307 958,-1.2707626222,-0.000013526\H,2.2827048711,1.1598092458,-0.00000681 51\H,-2.2824831437,1.1602431238,0.0000006648\B,0.0001451343,1.53283108 85,-0.0000050199\H,0.0002539678,2.7512742619,0.0000055557\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=1.482e-09\RMSF=1.108e-06\Z 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 14:28:12 2013.