Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71674/Gau-7547.inp -scrdir=/home/scan-user-1/run/71674/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7548. 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 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808334.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- BC5H6_321G_AVC -------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.40827 -0.0646 0. C -0.01311 -0.0646 0. C 0.68443 1.14315 0. C -1.40805 2.35158 -0.00168 C -2.10565 1.14338 -0.00068 H -1.95803 -1.01692 0.00045 H 0.5364 -1.01711 0.00132 H 1.78411 1.14323 0.00063 H 0.53698 3.3038 -0.00126 H -1.95817 3.30386 -0.00263 H -3.20525 1.14356 -0.00086 B -0.01322 2.35166 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 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 -1.408269 -0.064599 0.000000 2 6 0 -0.013109 -0.064599 0.000000 3 6 0 0.684429 1.143152 0.000000 4 6 0 -1.408050 2.351583 -0.001678 5 6 0 -2.105651 1.143377 -0.000682 6 1 0 -1.958028 -1.016916 0.000450 7 1 0 0.536399 -1.017112 0.001315 8 1 0 1.784109 1.143232 0.000634 9 1 0 0.536975 3.303804 -0.001258 10 1 0 -1.958172 3.303864 -0.002631 11 1 0 -3.205255 1.143560 -0.000862 12 5 0 -0.013225 2.351661 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 B 2.790065 2.416260 1.395427 1.394825 2.416236 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 B 3.412999 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8143288 5.6862656 2.8747922 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2969802604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461119. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -217.783725930 A.U. after 14 cycles Convg = 0.6311D-08 -V/T = 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.91405 -9.91403 -9.90872 -9.86169 -9.86138 Alpha occ. eigenvalues -- -6.37268 -0.61361 -0.51828 -0.46562 -0.36887 Alpha occ. eigenvalues -- -0.32871 -0.29781 -0.20586 -0.20351 -0.20342 Alpha occ. eigenvalues -- -0.17487 -0.13870 -0.08307 -0.08049 -0.03137 Alpha occ. eigenvalues -- 0.00505 Alpha virt. eigenvalues -- 0.22665 0.25213 0.28958 0.34427 0.36540 Alpha virt. eigenvalues -- 0.38134 0.38213 0.40234 0.47173 0.48461 Alpha virt. eigenvalues -- 0.52805 0.54425 0.56093 0.64012 0.65940 Alpha virt. eigenvalues -- 0.72219 0.75346 0.88928 0.93227 0.94409 Alpha virt. eigenvalues -- 0.96576 0.98274 0.99810 1.04116 1.05070 Alpha virt. eigenvalues -- 1.05734 1.07048 1.13036 1.17572 1.20201 Alpha virt. eigenvalues -- 1.22010 1.28113 1.28679 1.29727 1.31491 Alpha virt. eigenvalues -- 1.49059 1.51766 1.60025 1.66394 1.68666 Alpha virt. eigenvalues -- 1.73795 1.87969 2.09648 2.12973 2.42273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264604 0.468841 -0.075248 -0.075260 0.468961 0.378767 2 C 0.468841 5.166808 0.499688 -0.025471 -0.090201 -0.047436 3 C -0.075248 0.499688 5.326691 -0.005629 -0.025477 0.004272 4 C -0.075260 -0.025471 -0.005629 5.326536 0.499576 0.004273 5 C 0.468961 -0.090201 -0.025477 0.499576 5.166845 -0.047456 6 H 0.378767 -0.047436 0.004272 0.004273 -0.047456 0.641883 7 H -0.059391 0.365748 -0.049725 -0.000161 0.004542 -0.004679 8 H 0.005623 -0.046436 0.356982 0.004469 0.000096 -0.000089 9 H 0.000514 0.002177 -0.046255 -0.046212 0.002176 0.000004 10 H 0.005624 0.000096 0.004475 0.356959 -0.046423 -0.000089 11 H -0.059379 0.004541 -0.000161 -0.049700 0.365766 -0.004682 12 B -0.064090 -0.090603 0.453668 0.454001 -0.090640 -0.000580 7 8 9 10 11 12 1 C -0.059391 0.005623 0.000514 0.005624 -0.059379 -0.064090 2 C 0.365748 -0.046436 0.002177 0.000096 0.004541 -0.090603 3 C -0.049725 0.356982 -0.046255 0.004475 -0.000161 0.453668 4 C -0.000161 0.004469 -0.046212 0.356959 -0.049700 0.454001 5 C 0.004542 0.000096 0.002176 -0.046423 0.365766 -0.090640 6 H -0.004679 -0.000089 0.000004 -0.000089 -0.004682 -0.000580 7 H 0.666419 -0.007931 -0.000106 0.000006 -0.000073 0.009251 8 H -0.007931 0.684614 -0.004735 -0.000108 0.000006 -0.044638 9 H -0.000106 -0.004735 0.757877 -0.004745 -0.000106 0.411386 10 H 0.000006 -0.000108 -0.004745 0.684747 -0.007927 -0.044675 11 H -0.000073 0.000006 -0.000106 -0.007927 0.666312 0.009250 12 B 0.009251 -0.044638 0.411386 -0.044675 0.009250 3.696220 Mulliken atomic charges: 1 1 C -0.259565 2 C -0.207749 3 C -0.443282 4 C -0.443382 5 C -0.207766 6 H 0.075811 7 H 0.076100 8 H 0.052147 9 H -0.071975 10 H 0.052059 11 H 0.076152 12 B 0.301450 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183754 2 C -0.131649 3 C -0.391135 4 C -0.391323 5 C -0.131613 12 B 0.229475 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 743.5699 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1334 Y= -7.7101 Z= 0.0041 Tot= 7.9998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6485 YY= -58.0836 ZZ= -42.4672 XY= 1.6906 XZ= -0.0006 YZ= 0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7513 YY= -9.6839 ZZ= 5.9326 XY= 1.6906 XZ= -0.0006 YZ= 0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.1329 YYY= -189.3794 ZZZ= 0.0733 XYY= 28.6770 XXY= -53.2631 XXZ= 0.0272 XZZ= 29.9313 YZZ= -48.9894 YYZ= 0.0436 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.8505 YYYY= -810.2746 ZZZZ= -47.2629 XXXY= 102.5545 XXXZ= -0.0850 YYYX= 89.6259 YYYZ= 0.2220 ZZZX= -0.0906 ZZZY= 0.1808 XXYY= -199.0350 XXZZ= -88.9446 YYZZ= -125.3204 XXYZ= 0.0602 YYXZ= -0.0220 ZZXY= 33.7006 N-N= 1.932969802604D+02 E-N=-9.000792590731D+02 KE= 2.166318372361D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010169741 -0.017773671 -0.000010418 2 6 0.012891467 -0.009245761 0.000125839 3 6 0.049588513 -0.068258812 0.000013140 4 6 -0.084627745 0.008690998 -0.000024639 5 6 -0.014315179 0.006871355 -0.000061652 6 1 0.002933215 0.005095006 0.000001673 7 1 -0.004792966 0.001026808 -0.000039420 8 1 -0.000720121 -0.009501596 0.000001333 9 1 0.034939274 0.060523219 -0.000025645 10 1 -0.007842324 -0.005405283 0.000013150 11 1 0.003263340 -0.003674971 0.000008620 12 5 0.018852267 0.031652708 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.084627745 RMS 0.024599128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094869642 RMS 0.021716479 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02263 Eigenvalues --- 0.02395 0.02444 0.02575 0.02683 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.48921657D-02 EMin= 2.15423629D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.06520609 RMS(Int)= 0.00112629 Iteration 2 RMS(Cart)= 0.00144186 RMS(Int)= 0.00021498 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00021498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01589 0.00000 0.02028 0.01995 2.65642 R2 2.63584 0.01598 0.00000 0.02042 0.02009 2.65594 R3 2.07796 -0.00588 0.00000 -0.01283 -0.01283 2.06513 R4 2.63562 0.01034 0.00000 0.01701 0.01699 2.65262 R5 2.07805 -0.00328 0.00000 -0.00717 -0.00717 2.07088 R6 2.07809 -0.00072 0.00000 -0.00157 -0.00157 2.07652 R7 2.63697 0.09432 0.00000 0.16154 0.16186 2.79884 R8 2.63643 0.01009 0.00000 0.01664 0.01663 2.65306 R9 2.07825 -0.00076 0.00000 -0.00165 -0.00165 2.07659 R10 2.63584 0.09487 0.00000 0.16213 0.16246 2.79829 R11 2.07795 -0.00326 0.00000 -0.00712 -0.00712 2.07083 R12 2.07809 0.06988 0.00000 0.15257 0.15257 2.23066 A1 2.09437 0.01362 0.00000 0.01974 0.01907 2.11344 A2 2.09435 -0.00680 0.00000 -0.00984 -0.00951 2.08484 A3 2.09447 -0.00682 0.00000 -0.00990 -0.00957 2.08490 A4 2.09455 0.00972 0.00000 0.01890 0.01856 2.11311 A5 2.09406 -0.00864 0.00000 -0.02451 -0.02434 2.06972 A6 2.09458 -0.00108 0.00000 0.00561 0.00578 2.10036 A7 2.09462 -0.00752 0.00000 -0.03765 -0.03781 2.05681 A8 2.09429 -0.00470 0.00000 -0.00335 -0.00302 2.09127 A9 2.09427 0.01223 0.00000 0.04100 0.04084 2.13511 A10 2.09411 -0.00749 0.00000 -0.03757 -0.03773 2.05638 A11 2.09448 -0.00476 0.00000 -0.00346 -0.00313 2.09135 A12 2.09459 0.01224 0.00000 0.04102 0.04086 2.13545 A13 2.09440 0.00973 0.00000 0.01901 0.01867 2.11306 A14 2.09453 -0.00868 0.00000 -0.02471 -0.02454 2.06999 A15 2.09426 -0.00105 0.00000 0.00570 0.00587 2.10013 A16 2.09429 -0.02361 0.00000 -0.05085 -0.05016 2.04413 A17 2.09407 0.01183 0.00000 0.02555 0.02520 2.11927 A18 2.09483 0.01177 0.00000 0.02530 0.02496 2.11978 D1 0.00056 -0.00001 0.00000 -0.00018 -0.00018 0.00038 D2 3.14078 0.00003 0.00000 0.00024 0.00024 3.14102 D3 -3.14112 -0.00001 0.00000 -0.00017 -0.00018 -3.14130 D4 -0.00091 0.00003 0.00000 0.00025 0.00025 -0.00066 D5 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00018 D6 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D7 -3.14124 0.00000 0.00000 -0.00009 -0.00009 -3.14133 D8 -0.00010 0.00001 0.00000 0.00008 0.00007 -0.00002 D9 3.14093 0.00002 0.00000 0.00021 0.00021 3.14114 D10 -0.00099 0.00003 0.00000 0.00034 0.00034 -0.00065 D11 0.00072 -0.00002 0.00000 -0.00019 -0.00019 0.00052 D12 -3.14120 0.00000 0.00000 -0.00006 -0.00006 -3.14127 D13 0.00060 -0.00002 0.00000 -0.00022 -0.00022 0.00038 D14 -3.14153 -0.00001 0.00000 -0.00006 -0.00006 -3.14159 D15 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D16 -0.00026 0.00000 0.00000 0.00006 0.00006 -0.00020 D17 3.14116 0.00001 0.00000 0.00012 0.00012 3.14128 D18 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D19 -0.00066 0.00002 0.00000 0.00023 0.00022 -0.00043 D20 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D21 0.00023 -0.00001 0.00000 -0.00008 -0.00007 0.00016 D22 -3.14083 -0.00003 0.00000 -0.00024 -0.00024 -3.14107 D23 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D24 0.00054 -0.00001 0.00000 -0.00014 -0.00014 0.00040 Item Value Threshold Converged? Maximum Force 0.094870 0.000450 NO RMS Force 0.021716 0.000300 NO Maximum Displacement 0.253044 0.001800 NO RMS Displacement 0.064870 0.001200 NO Predicted change in Energy=-2.932273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409728 -0.067134 0.000020 2 6 0 -0.004075 -0.080581 0.000179 3 6 0 0.731871 1.114732 0.000006 4 6 0 -1.456499 2.378435 -0.001649 5 6 0 -2.123967 1.143314 -0.000776 6 1 0 -1.956147 -1.013538 0.000441 7 1 0 0.511043 -1.047826 0.001363 8 1 0 1.828335 1.042403 0.000582 9 1 0 0.614326 3.437709 -0.001363 10 1 0 -2.067659 3.291689 -0.002552 11 1 0 -3.219173 1.106192 -0.000979 12 5 0 0.023827 2.415606 -0.001183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405717 0.000000 3 C 2.446069 1.403705 0.000000 4 C 2.446017 2.855924 2.527036 0.000000 5 C 1.405462 2.447828 2.855982 1.403937 0.000000 6 H 1.092820 2.163561 3.428553 3.428576 2.163371 7 H 2.156646 1.095861 2.173804 3.951012 3.427007 8 H 3.422883 2.149144 1.098847 3.546142 3.953591 9 H 4.047310 3.572224 2.325950 2.326022 3.572464 10 H 3.422655 3.953554 3.546339 1.098886 2.149114 11 H 2.156568 3.427139 3.951053 2.173850 1.095834 12 B 2.866894 2.496344 1.481082 1.480793 2.496348 6 7 8 9 10 6 H 0.000000 7 H 2.467429 0.000000 8 H 4.306879 2.470692 0.000000 9 H 5.140130 4.486725 2.685388 0.000000 10 H 4.306672 5.047882 4.498674 2.685957 0.000000 11 H 2.467487 4.307471 5.047911 4.486834 2.470300 12 B 3.959714 3.497535 2.267584 1.180416 2.267562 11 12 11 H 0.000000 12 B 3.497373 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5962359 5.3869960 2.7448115 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.3152107595 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461119. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -217.811701499 A.U. after 14 cycles Convg = 0.4147D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003274025 -0.005794278 -0.000011023 2 6 0.001994589 0.002730299 0.000078994 3 6 0.010242098 -0.017148843 -0.000021453 4 6 -0.020201377 0.000274735 0.000000539 5 6 0.001416695 0.003300407 -0.000038681 6 1 0.000815718 0.001423193 0.000003406 7 1 -0.001685442 0.000419110 -0.000026756 8 1 -0.001463577 -0.003339907 -0.000000841 9 1 0.009095417 0.015775044 -0.000015980 10 1 -0.002126863 -0.002936690 0.000010089 11 1 0.001193762 -0.001277266 0.000003695 12 5 0.003993005 0.006574195 0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.020201377 RMS 0.006013275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021373000 RMS 0.005156984 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.93D-02 R= 9.54D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01 Trust test= 9.54D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02258 Eigenvalues --- 0.02409 0.02457 0.02566 0.02683 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21807 0.22000 0.22024 0.33454 0.33713 Eigenvalues --- 0.33720 0.33725 0.33726 0.33900 0.41512 Eigenvalues --- 0.42295 0.46231 0.46443 0.46463 0.48650 RFO step: Lambda=-6.43059108D-04 EMin= 2.15422372D-02 Quartic linear search produced a step of 0.41512. Iteration 1 RMS(Cart)= 0.03248343 RMS(Int)= 0.00050680 Iteration 2 RMS(Cart)= 0.00060957 RMS(Int)= 0.00013972 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65642 0.00084 0.00828 -0.00967 -0.00160 2.65482 R2 2.65594 0.00094 0.00834 -0.00944 -0.00131 2.65463 R3 2.06513 -0.00164 -0.00533 -0.00129 -0.00662 2.05851 R4 2.65262 -0.00040 0.00705 -0.00880 -0.00176 2.65086 R5 2.07088 -0.00116 -0.00298 -0.00175 -0.00473 2.06615 R6 2.07652 -0.00124 -0.00065 -0.00451 -0.00517 2.07135 R7 2.79884 0.02122 0.06719 -0.00431 0.06308 2.86192 R8 2.65306 -0.00048 0.00690 -0.00888 -0.00199 2.65107 R9 2.07659 -0.00126 -0.00069 -0.00455 -0.00524 2.07136 R10 2.79829 0.02137 0.06744 -0.00427 0.06338 2.86167 R11 2.07083 -0.00115 -0.00296 -0.00172 -0.00467 2.06615 R12 2.23066 0.01821 0.06333 0.00995 0.07328 2.30395 A1 2.11344 0.00073 0.00792 -0.01700 -0.00952 2.10392 A2 2.08484 -0.00037 -0.00395 0.00847 0.00475 2.08958 A3 2.08490 -0.00036 -0.00397 0.00853 0.00478 2.08968 A4 2.11311 0.00403 0.00771 0.01126 0.01875 2.13186 A5 2.06972 -0.00334 -0.01010 -0.01151 -0.02150 2.04822 A6 2.10036 -0.00069 0.00240 0.00025 0.00276 2.10311 A7 2.05681 -0.00316 -0.01570 -0.01761 -0.03341 2.02339 A8 2.09127 -0.00079 -0.00125 0.00308 0.00204 2.09331 A9 2.13511 0.00395 0.01695 0.01453 0.03138 2.16649 A10 2.05638 -0.00313 -0.01566 -0.01742 -0.03319 2.02319 A11 2.09135 -0.00083 -0.00130 0.00293 0.00184 2.09319 A12 2.13545 0.00395 0.01696 0.01449 0.03135 2.16680 A13 2.11306 0.00405 0.00775 0.01140 0.01893 2.13199 A14 2.06999 -0.00340 -0.01019 -0.01189 -0.02196 2.04803 A15 2.10013 -0.00065 0.00244 0.00049 0.00304 2.10316 A16 2.04413 -0.00720 -0.02082 -0.01167 -0.03203 2.01211 A17 2.11927 0.00362 0.01046 0.00601 0.01625 2.13551 A18 2.11978 0.00357 0.01036 0.00565 0.01578 2.13557 D1 0.00038 -0.00001 -0.00008 -0.00070 -0.00078 -0.00040 D2 3.14102 0.00002 0.00010 0.00091 0.00101 -3.14116 D3 -3.14130 -0.00001 -0.00007 -0.00066 -0.00074 3.14115 D4 -0.00066 0.00002 0.00010 0.00096 0.00105 0.00039 D5 0.00018 0.00000 -0.00003 -0.00034 -0.00038 -0.00021 D6 3.14148 0.00000 0.00003 0.00025 0.00027 -3.14143 D7 -3.14133 0.00000 -0.00004 -0.00038 -0.00043 3.14142 D8 -0.00002 0.00000 0.00003 0.00020 0.00023 0.00020 D9 3.14114 0.00001 0.00009 0.00084 0.00095 -3.14109 D10 -0.00065 0.00002 0.00014 0.00121 0.00136 0.00071 D11 0.00052 -0.00001 -0.00008 -0.00080 -0.00088 -0.00036 D12 -3.14127 0.00000 -0.00003 -0.00043 -0.00047 3.14145 D13 0.00038 -0.00001 -0.00009 -0.00072 -0.00080 -0.00042 D14 -3.14159 0.00000 -0.00002 -0.00019 -0.00020 3.14139 D15 -3.14142 -0.00001 -0.00004 -0.00034 -0.00037 3.14140 D16 -0.00020 0.00000 0.00003 0.00019 0.00023 0.00003 D17 3.14128 0.00001 0.00005 0.00050 0.00056 -3.14134 D18 -0.00002 0.00000 -0.00002 -0.00010 -0.00011 -0.00013 D19 -0.00043 0.00001 0.00009 0.00081 0.00090 0.00046 D20 3.14145 0.00000 0.00003 0.00021 0.00022 -3.14151 D21 0.00016 0.00000 -0.00003 -0.00028 -0.00030 -0.00014 D22 -3.14107 -0.00001 -0.00010 -0.00081 -0.00090 3.14122 D23 -3.14156 0.00000 0.00001 0.00004 0.00006 -3.14150 D24 0.00040 -0.00001 -0.00006 -0.00049 -0.00054 -0.00014 Item Value Threshold Converged? Maximum Force 0.021373 0.000450 NO RMS Force 0.005157 0.000300 NO Maximum Displacement 0.126903 0.001800 NO RMS Displacement 0.032387 0.001200 NO Predicted change in Energy=-1.741538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411260 -0.069836 0.000110 2 6 0 -0.006406 -0.076662 0.000849 3 6 0 0.745751 1.107415 -0.000072 4 6 0 -1.469828 2.386923 -0.001411 5 6 0 -2.119314 1.143438 -0.001118 6 1 0 -1.955964 -1.013186 0.000456 7 1 0 0.491257 -1.050195 0.001382 8 1 0 1.834833 0.983465 0.000139 9 1 0 0.652947 3.504863 -0.001606 10 1 0 -2.121837 3.268031 -0.002155 11 1 0 -3.211251 1.087666 -0.001493 12 5 0 0.043227 2.449079 -0.000993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404871 0.000000 3 C 2.457359 1.402775 0.000000 4 C 2.457457 2.865460 2.558502 0.000000 5 C 1.404768 2.439883 2.865291 1.402885 0.000000 6 H 1.089318 2.162835 3.434561 3.434687 2.162802 7 H 2.140252 1.093359 2.172567 3.957227 3.409855 8 H 3.412706 2.124625 1.096113 3.590332 3.957382 9 H 4.127884 3.641713 2.399244 2.399159 3.641670 10 H 3.412664 3.957528 3.590449 1.096115 2.124595 11 H 2.140042 3.409794 3.957051 2.172699 1.093360 12 B 2.908688 2.526229 1.514465 1.514331 2.526120 6 7 8 9 10 6 H 0.000000 7 H 2.447501 0.000000 8 H 4.284479 2.437410 0.000000 9 H 5.217201 4.557928 2.784656 0.000000 10 H 4.284430 5.047311 4.568861 2.784873 0.000000 11 H 2.447310 4.275397 5.047160 4.557945 2.437378 12 B 3.998005 3.527840 2.314709 1.219196 2.314776 11 12 11 H 0.000000 12 B 3.527757 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5000099 5.3352949 2.7082003 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2640557140 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461119. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -217.814117189 A.U. after 12 cycles Convg = 0.3653D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118646 0.000179281 0.000009109 2 6 -0.000878701 0.001237902 -0.000076603 3 6 0.000277732 -0.002060048 0.000039317 4 6 -0.001988641 -0.000810045 -0.000015607 5 6 0.001495257 -0.000084687 0.000039994 6 1 -0.000113077 -0.000167521 0.000002484 7 1 0.001132510 -0.000361892 0.000018645 8 1 0.000423609 0.000743970 0.000004967 9 1 -0.000221853 -0.000397105 0.000005226 10 1 0.000452857 0.000750824 -0.000001989 11 1 -0.000883424 0.000812971 -0.000008336 12 5 0.000185085 0.000156350 -0.000017208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060048 RMS 0.000711000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001048893 RMS 0.000460761 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-03 DEPred=-1.74D-03 R= 1.39D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3547D-01 Trust test= 1.39D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02255 Eigenvalues --- 0.02421 0.02468 0.02560 0.02683 0.15699 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16172 Eigenvalues --- 0.21633 0.22000 0.22045 0.29822 0.33712 Eigenvalues --- 0.33723 0.33725 0.33738 0.33829 0.39028 Eigenvalues --- 0.42289 0.45264 0.46443 0.46463 0.47150 RFO step: Lambda=-4.59193384D-05 EMin= 2.15421773D-02 Quartic linear search produced a step of -0.03891. Iteration 1 RMS(Cart)= 0.00319966 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65482 0.00059 0.00006 0.00121 0.00128 2.65610 R2 2.65463 0.00060 0.00005 0.00125 0.00130 2.65593 R3 2.05851 0.00020 0.00026 0.00035 0.00061 2.05912 R4 2.65086 -0.00087 0.00007 -0.00187 -0.00180 2.64906 R5 2.06615 0.00084 0.00018 0.00223 0.00242 2.06857 R6 2.07135 0.00034 0.00020 0.00078 0.00098 2.07234 R7 2.86192 0.00024 -0.00245 0.00265 0.00020 2.86212 R8 2.65107 -0.00089 0.00008 -0.00192 -0.00184 2.64923 R9 2.07136 0.00033 0.00020 0.00077 0.00098 2.07233 R10 2.86167 0.00032 -0.00247 0.00283 0.00036 2.86204 R11 2.06615 0.00084 0.00018 0.00225 0.00243 2.06858 R12 2.30395 -0.00045 -0.00285 0.00115 -0.00170 2.30225 A1 2.10392 0.00008 0.00037 0.00018 0.00055 2.10447 A2 2.08958 -0.00004 -0.00018 -0.00007 -0.00026 2.08932 A3 2.08968 -0.00004 -0.00019 -0.00011 -0.00029 2.08939 A4 2.13186 0.00006 -0.00073 0.00095 0.00022 2.13208 A5 2.04822 0.00085 0.00084 0.00449 0.00533 2.05354 A6 2.10311 -0.00091 -0.00011 -0.00544 -0.00555 2.09756 A7 2.02339 0.00105 0.00130 0.00502 0.00632 2.02971 A8 2.09331 -0.00044 -0.00008 -0.00197 -0.00205 2.09126 A9 2.16649 -0.00061 -0.00122 -0.00305 -0.00427 2.16222 A10 2.02319 0.00105 0.00129 0.00501 0.00630 2.02949 A11 2.09319 -0.00044 -0.00007 -0.00194 -0.00201 2.09118 A12 2.16680 -0.00061 -0.00122 -0.00307 -0.00429 2.16252 A13 2.13199 0.00004 -0.00074 0.00089 0.00015 2.13214 A14 2.04803 0.00085 0.00085 0.00445 0.00530 2.05333 A15 2.10316 -0.00089 -0.00012 -0.00534 -0.00546 2.09771 A16 2.01211 0.00070 0.00125 0.00189 0.00313 2.01524 A17 2.13551 -0.00034 -0.00063 -0.00090 -0.00153 2.13399 A18 2.13557 -0.00036 -0.00061 -0.00100 -0.00161 2.13396 D1 -0.00040 0.00001 0.00003 0.00051 0.00055 0.00014 D2 -3.14116 -0.00001 -0.00004 -0.00047 -0.00051 3.14151 D3 3.14115 0.00001 0.00003 0.00055 0.00058 -3.14145 D4 0.00039 -0.00001 -0.00004 -0.00044 -0.00048 -0.00009 D5 -0.00021 0.00001 0.00001 0.00022 0.00023 0.00002 D6 -3.14143 -0.00001 -0.00001 -0.00024 -0.00025 3.14151 D7 3.14142 0.00000 0.00002 0.00018 0.00020 -3.14156 D8 0.00020 -0.00001 -0.00001 -0.00027 -0.00028 -0.00008 D9 -3.14109 -0.00001 -0.00004 -0.00061 -0.00064 3.14145 D10 0.00071 -0.00002 -0.00005 -0.00086 -0.00091 -0.00020 D11 -0.00036 0.00001 0.00003 0.00041 0.00045 0.00009 D12 3.14145 0.00000 0.00002 0.00016 0.00018 -3.14156 D13 -0.00042 0.00001 0.00003 0.00050 0.00053 0.00010 D14 3.14139 0.00001 0.00001 0.00025 0.00026 -3.14153 D15 3.14140 0.00001 0.00001 0.00022 0.00023 -3.14156 D16 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D17 -3.14134 -0.00001 -0.00002 -0.00028 -0.00030 3.14154 D18 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00006 D19 0.00046 -0.00001 -0.00003 -0.00055 -0.00058 -0.00012 D20 -3.14151 0.00000 -0.00001 -0.00008 -0.00009 3.14159 D21 -0.00014 0.00000 0.00001 0.00019 0.00020 0.00006 D22 3.14122 0.00001 0.00003 0.00043 0.00046 -3.14150 D23 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14158 D24 -0.00014 0.00000 0.00002 0.00014 0.00016 0.00002 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.010958 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-2.622438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411644 -0.070482 0.000061 2 6 0 -0.006116 -0.077686 0.000424 3 6 0 0.746104 1.105222 0.000023 4 6 0 -1.471910 2.386091 -0.001569 5 6 0 -2.120395 1.143183 -0.000903 6 1 0 -1.956516 -1.014110 0.000526 7 1 0 0.497056 -1.049822 0.001261 8 1 0 1.836408 0.987570 0.000500 9 1 0 0.650666 3.500906 -0.001547 10 1 0 -2.119052 3.271421 -0.002358 11 1 0 -3.213881 1.092831 -0.001233 12 5 0 0.041434 2.445878 -0.001097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405546 0.000000 3 C 2.457266 1.401823 0.000000 4 C 2.457313 2.866836 2.561291 0.000000 5 C 1.405459 2.441454 2.866751 1.401910 0.000000 6 H 1.089641 2.163550 3.434490 3.434561 2.163509 7 H 2.145284 1.094638 2.169388 3.960092 3.414722 8 H 3.416038 2.128301 1.096633 3.591772 3.959862 9 H 4.124068 3.638363 2.397584 2.397528 3.638357 10 H 3.415955 3.959926 3.591871 1.096632 2.128238 11 H 2.145078 3.414655 3.960005 2.169559 1.094645 12 B 2.905771 2.524012 1.514568 1.514525 2.523989 6 7 8 9 10 6 H 0.000000 7 H 2.453831 0.000000 8 H 4.288705 2.438202 0.000000 9 H 5.213710 4.553321 2.779001 0.000000 10 H 4.288612 5.051452 4.567455 2.779209 0.000000 11 H 2.453603 4.285093 5.051386 4.553411 2.438218 12 B 3.995412 3.525268 2.312703 1.218297 2.312839 11 12 11 H 0.000000 12 B 3.525311 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5088237 5.3259037 2.7079098 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2466866097 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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. 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=3461119. SCF Done: E(RB3LYP) = -217.814146185 A.U. after 8 cycles Convg = 0.7840D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029402 -0.000073520 -0.000005070 2 6 -0.000287143 0.000292707 0.000021705 3 6 0.000205997 -0.000595022 -0.000010275 4 6 -0.000651316 -0.000124654 0.000004438 5 6 0.000391869 -0.000057615 -0.000009487 6 1 0.000008682 0.000038741 -0.000001466 7 1 0.000025785 -0.000038718 -0.000004020 8 1 -0.000082198 0.000197221 -0.000001896 9 1 0.000007631 -0.000001381 -0.000000691 10 1 0.000233243 0.000043077 0.000000196 11 1 -0.000045555 0.000021947 0.000003108 12 5 0.000222406 0.000297220 0.000003458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651316 RMS 0.000198210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238462 RMS 0.000086661 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.90D-05 DEPred=-2.62D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0897D-02 Trust test= 1.11D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02155 0.02157 0.02256 Eigenvalues --- 0.02419 0.02466 0.02561 0.02683 0.13203 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16560 Eigenvalues --- 0.21573 0.22000 0.22416 0.29796 0.33489 Eigenvalues --- 0.33713 0.33723 0.33726 0.34412 0.38665 Eigenvalues --- 0.42299 0.46289 0.46450 0.46472 0.46982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.02919524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09895 -0.09895 Iteration 1 RMS(Cart)= 0.00045726 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65610 -0.00013 0.00013 -0.00044 -0.00031 2.65578 R2 2.65593 -0.00011 0.00013 -0.00039 -0.00026 2.65567 R3 2.05912 -0.00004 0.00006 -0.00017 -0.00011 2.05901 R4 2.64906 -0.00008 -0.00018 -0.00007 -0.00025 2.64881 R5 2.06857 0.00005 0.00024 -0.00002 0.00022 2.06879 R6 2.07234 -0.00010 0.00010 -0.00041 -0.00031 2.07202 R7 2.86212 0.00019 0.00002 0.00058 0.00060 2.86272 R8 2.64923 -0.00009 -0.00018 -0.00010 -0.00029 2.64894 R9 2.07233 -0.00010 0.00010 -0.00041 -0.00031 2.07203 R10 2.86204 0.00023 0.00004 0.00066 0.00069 2.86273 R11 2.06858 0.00004 0.00024 -0.00002 0.00022 2.06880 R12 2.30225 0.00000 -0.00017 0.00023 0.00006 2.30231 A1 2.10447 -0.00005 0.00005 -0.00047 -0.00042 2.10406 A2 2.08932 0.00003 -0.00003 0.00024 0.00021 2.08954 A3 2.08939 0.00003 -0.00003 0.00023 0.00020 2.08959 A4 2.13208 0.00013 0.00002 0.00055 0.00057 2.13265 A5 2.05354 -0.00005 0.00053 -0.00053 0.00000 2.05354 A6 2.09756 -0.00008 -0.00055 -0.00002 -0.00057 2.09700 A7 2.02971 0.00023 0.00063 0.00106 0.00169 2.03140 A8 2.09126 -0.00005 -0.00020 -0.00006 -0.00026 2.09100 A9 2.16222 -0.00018 -0.00042 -0.00100 -0.00143 2.16079 A10 2.02949 0.00024 0.00062 0.00110 0.00172 2.03121 A11 2.09118 -0.00006 -0.00020 -0.00007 -0.00027 2.09091 A12 2.16252 -0.00018 -0.00042 -0.00102 -0.00145 2.16107 A13 2.13214 0.00012 0.00002 0.00055 0.00056 2.13270 A14 2.05333 -0.00005 0.00052 -0.00055 -0.00003 2.05331 A15 2.09771 -0.00007 -0.00054 0.00001 -0.00053 2.09717 A16 2.01524 -0.00008 0.00031 -0.00049 -0.00018 2.01506 A17 2.13399 0.00005 -0.00015 0.00028 0.00013 2.13412 A18 2.13396 0.00004 -0.00016 0.00021 0.00005 2.13401 D1 0.00014 0.00000 0.00005 -0.00025 -0.00020 -0.00006 D2 3.14151 0.00000 -0.00005 0.00013 0.00008 3.14159 D3 -3.14145 0.00000 0.00006 -0.00023 -0.00017 3.14156 D4 -0.00009 0.00000 -0.00005 0.00015 0.00011 0.00002 D5 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 D6 3.14151 0.00000 -0.00002 0.00014 0.00012 -3.14156 D7 -3.14156 0.00000 0.00002 -0.00005 -0.00003 3.14159 D8 -0.00008 0.00000 -0.00003 0.00012 0.00009 0.00001 D9 3.14145 0.00000 -0.00006 0.00025 0.00019 -3.14155 D10 -0.00020 0.00001 -0.00009 0.00035 0.00026 0.00006 D11 0.00009 0.00000 0.00004 -0.00014 -0.00010 -0.00001 D12 -3.14156 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D13 0.00010 0.00000 0.00005 -0.00018 -0.00012 -0.00002 D14 -3.14153 0.00000 0.00003 -0.00011 -0.00008 3.14157 D15 -3.14156 0.00000 0.00002 -0.00007 -0.00004 3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14154 0.00000 -0.00003 0.00009 0.00006 -3.14159 D18 0.00006 0.00000 0.00002 -0.00009 -0.00007 -0.00001 D19 -0.00012 0.00000 -0.00006 0.00020 0.00014 0.00002 D20 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D21 0.00006 0.00000 0.00002 -0.00009 -0.00007 -0.00001 D22 -3.14150 0.00000 0.00005 -0.00016 -0.00011 3.14158 D23 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D24 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.060617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411818 -0.070795 0.000050 2 6 0 -0.006454 -0.077701 0.000541 3 6 0 0.746120 1.104823 -0.000004 4 6 0 -1.472273 2.385900 -0.001526 5 6 0 -2.120249 1.142896 -0.000954 6 1 0 -1.956663 -1.014368 0.000471 7 1 0 0.496972 -1.049840 0.001327 8 1 0 1.836415 0.988637 0.000409 9 1 0 0.650644 3.500907 -0.001569 10 1 0 -2.118111 3.271979 -0.002300 11 1 0 -3.213860 1.092734 -0.001271 12 5 0 0.041432 2.445830 -0.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405381 0.000000 3 C 2.457392 1.401689 0.000000 4 C 2.457439 2.866698 2.561724 0.000000 5 C 1.405319 2.440899 2.866622 1.401759 0.000000 6 H 1.089581 2.163483 3.434532 3.434597 2.163459 7 H 2.145229 1.094756 2.169020 3.960081 3.414373 8 H 3.416638 2.129142 1.096468 3.591624 3.959670 9 H 4.124416 3.638437 2.397986 2.397920 3.638415 10 H 3.416576 3.959730 3.591711 1.096468 2.129084 11 H 2.145030 3.414289 3.959999 2.169194 1.094761 12 B 2.906086 2.523986 1.514888 1.514892 2.523985 6 7 8 9 10 6 H 0.000000 7 H 2.453891 0.000000 8 H 4.289460 2.439159 0.000000 9 H 5.213997 4.553342 2.778049 0.000000 10 H 4.289387 5.051414 4.566391 2.778203 0.000000 11 H 2.453656 4.284962 5.051347 4.553426 2.439216 12 B 3.995667 3.525227 2.312006 1.218330 2.312174 11 12 11 H 0.000000 12 B 3.525308 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5081568 5.3263757 2.7078707 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2473110199 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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. 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=3461119. SCF Done: E(RB3LYP) = -217.814147344 A.U. after 8 cycles Convg = 0.3024D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000918 -0.000001583 0.000002991 2 6 0.000041921 0.000034187 -0.000006207 3 6 -0.000003661 -0.000127458 0.000002474 4 6 -0.000118375 -0.000067409 -0.000000970 5 6 0.000007670 0.000081915 0.000000782 6 1 0.000000041 0.000024006 0.000000390 7 1 -0.000027632 -0.000014949 0.000000571 8 1 -0.000022143 0.000007187 0.000000667 9 1 0.000001356 -0.000016856 -0.000000026 10 1 0.000038215 -0.000001990 0.000000456 11 1 0.000000453 -0.000010382 -0.000000805 12 5 0.000081237 0.000093332 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127458 RMS 0.000042113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075303 RMS 0.000020455 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-06 DEPred=-1.06D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 3.66D-03 DXNew= 8.4853D-01 1.0984D-02 Trust test= 1.09D+00 RLast= 3.66D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02156 0.02158 0.02259 Eigenvalues --- 0.02418 0.02466 0.02561 0.02683 0.12520 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16888 Eigenvalues --- 0.21999 0.22122 0.22340 0.29397 0.33084 Eigenvalues --- 0.33713 0.33723 0.33746 0.34428 0.36910 Eigenvalues --- 0.42298 0.46385 0.46457 0.46707 0.47023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23962453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12455 -0.13345 0.00890 Iteration 1 RMS(Cart)= 0.00008175 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65578 0.00000 -0.00005 0.00003 -0.00002 2.65576 R2 2.65567 0.00000 -0.00004 0.00005 0.00000 2.65567 R3 2.05901 -0.00002 -0.00002 -0.00005 -0.00007 2.05894 R4 2.64881 -0.00005 -0.00002 -0.00013 -0.00014 2.64867 R5 2.06879 0.00000 0.00001 0.00001 0.00002 2.06881 R6 2.07202 -0.00002 -0.00005 -0.00004 -0.00008 2.07194 R7 2.86272 0.00006 0.00007 0.00012 0.00020 2.86292 R8 2.64894 -0.00006 -0.00002 -0.00015 -0.00016 2.64878 R9 2.07203 -0.00002 -0.00005 -0.00004 -0.00008 2.07194 R10 2.86273 0.00008 0.00008 0.00016 0.00024 2.86297 R11 2.06880 0.00000 0.00001 0.00001 0.00002 2.06882 R12 2.30231 -0.00001 0.00002 -0.00004 -0.00002 2.30229 A1 2.10406 0.00003 -0.00006 0.00015 0.00010 2.10416 A2 2.08954 -0.00001 0.00003 -0.00007 -0.00004 2.08950 A3 2.08959 -0.00002 0.00003 -0.00008 -0.00005 2.08954 A4 2.13265 -0.00001 0.00007 -0.00009 -0.00002 2.13263 A5 2.05354 -0.00002 -0.00005 -0.00005 -0.00010 2.05344 A6 2.09700 0.00002 -0.00002 0.00014 0.00012 2.09712 A7 2.03140 0.00001 0.00015 0.00002 0.00017 2.03157 A8 2.09100 0.00000 -0.00001 0.00003 0.00002 2.09101 A9 2.16079 -0.00002 -0.00014 -0.00005 -0.00019 2.16060 A10 2.03121 0.00002 0.00016 0.00003 0.00018 2.03140 A11 2.09091 0.00000 -0.00002 0.00003 0.00002 2.09093 A12 2.16107 -0.00002 -0.00014 -0.00006 -0.00020 2.16086 A13 2.13270 -0.00001 0.00007 -0.00009 -0.00003 2.13268 A14 2.05331 -0.00002 -0.00005 -0.00006 -0.00011 2.05319 A15 2.09717 0.00003 -0.00002 0.00016 0.00014 2.09731 A16 2.01506 -0.00002 -0.00005 -0.00004 -0.00009 2.01497 A17 2.13412 0.00002 0.00003 0.00004 0.00007 2.13419 A18 2.13401 0.00001 0.00002 0.00000 0.00002 2.13403 D1 -0.00006 0.00000 -0.00003 0.00011 0.00008 0.00002 D2 3.14159 0.00000 0.00001 -0.00002 0.00000 3.14159 D3 3.14156 0.00000 -0.00003 0.00008 0.00005 -3.14157 D4 0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00001 D5 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D6 -3.14156 0.00000 0.00002 -0.00006 -0.00004 3.14158 D7 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D8 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D9 -3.14155 0.00000 0.00003 -0.00009 -0.00006 3.14157 D10 0.00006 0.00000 0.00004 -0.00012 -0.00008 -0.00002 D11 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00000 D14 3.14157 0.00000 -0.00001 0.00004 0.00002 -3.14159 D15 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D18 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D19 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D22 3.14158 0.00000 -0.00002 0.00004 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 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.181592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4017 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0948 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0965 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5149 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4018 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0965 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5149 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0948 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2183 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.5537 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7217 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.7246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1916 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.6592 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.1492 -DE/DX = 0.0 ! ! A7 A(2,3,8) 116.3905 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8052 -DE/DX = 0.0 ! ! A9 A(8,3,12) 123.8042 -DE/DX = 0.0 ! ! A10 A(5,4,10) 116.3798 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.8002 -DE/DX = 0.0 ! ! A12 A(10,4,12) 123.82 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.195 -DE/DX = 0.0 ! ! A14 A(1,5,11) 117.6458 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.1592 -DE/DX = 0.0 ! ! A16 A(3,12,4) 115.4543 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.2759 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.2698 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0032 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9998 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.002 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0009 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0018 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.9997 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0033 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -179.9997 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) -0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) -180.0011 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0005 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0003 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -179.9999 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) -0.0008 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.001 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0001 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) -0.0008 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) -180.001 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0002 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411818 -0.070795 0.000050 2 6 0 -0.006454 -0.077701 0.000541 3 6 0 0.746120 1.104823 -0.000004 4 6 0 -1.472273 2.385900 -0.001526 5 6 0 -2.120249 1.142896 -0.000954 6 1 0 -1.956663 -1.014368 0.000471 7 1 0 0.496972 -1.049840 0.001327 8 1 0 1.836415 0.988637 0.000409 9 1 0 0.650644 3.500907 -0.001569 10 1 0 -2.118111 3.271979 -0.002300 11 1 0 -3.213860 1.092734 -0.001271 12 5 0 0.041432 2.445830 -0.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405381 0.000000 3 C 2.457392 1.401689 0.000000 4 C 2.457439 2.866698 2.561724 0.000000 5 C 1.405319 2.440899 2.866622 1.401759 0.000000 6 H 1.089581 2.163483 3.434532 3.434597 2.163459 7 H 2.145229 1.094756 2.169020 3.960081 3.414373 8 H 3.416638 2.129142 1.096468 3.591624 3.959670 9 H 4.124416 3.638437 2.397986 2.397920 3.638415 10 H 3.416576 3.959730 3.591711 1.096468 2.129084 11 H 2.145030 3.414289 3.959999 2.169194 1.094761 12 B 2.906086 2.523986 1.514888 1.514892 2.523985 6 7 8 9 10 6 H 0.000000 7 H 2.453891 0.000000 8 H 4.289460 2.439159 0.000000 9 H 5.213997 4.553342 2.778049 0.000000 10 H 4.289387 5.051414 4.566391 2.778203 0.000000 11 H 2.453656 4.284962 5.051347 4.553426 2.439216 12 B 3.995667 3.525227 2.312006 1.218330 2.312174 11 12 11 H 0.000000 12 B 3.525308 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5081568 5.3263757 2.7078707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.91963 -9.91954 -9.91093 -9.88124 -9.88085 Alpha occ. eigenvalues -- -6.42653 -0.60846 -0.52272 -0.46410 -0.37050 Alpha occ. eigenvalues -- -0.32553 -0.29497 -0.21049 -0.20904 -0.19820 Alpha occ. eigenvalues -- -0.17311 -0.13502 -0.09136 -0.08468 -0.03573 Alpha occ. eigenvalues -- 0.01098 Alpha virt. eigenvalues -- 0.22051 0.23729 0.28739 0.34005 0.36163 Alpha virt. eigenvalues -- 0.37597 0.37676 0.38459 0.43684 0.46144 Alpha virt. eigenvalues -- 0.50889 0.53554 0.54827 0.66075 0.66783 Alpha virt. eigenvalues -- 0.71522 0.74948 0.87841 0.91423 0.93509 Alpha virt. eigenvalues -- 0.93836 0.95130 0.97921 0.99376 0.99498 Alpha virt. eigenvalues -- 1.03491 1.04130 1.11455 1.16873 1.20351 Alpha virt. eigenvalues -- 1.20920 1.22653 1.26665 1.28358 1.32684 Alpha virt. eigenvalues -- 1.37429 1.47853 1.59879 1.66677 1.66941 Alpha virt. eigenvalues -- 1.70439 1.81727 2.06389 2.09278 2.42550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239331 0.465782 -0.069810 -0.069797 0.465794 0.379176 2 C 0.465782 5.166502 0.471252 -0.023413 -0.083805 -0.047825 3 C -0.069810 0.471252 5.360512 -0.002893 -0.023414 0.004116 4 C -0.069797 -0.023413 -0.002893 5.360582 0.471238 0.004115 5 C 0.465794 -0.083805 -0.023414 0.471238 5.166514 -0.047827 6 H 0.379176 -0.047825 0.004116 0.004115 -0.047827 0.637673 7 H -0.059613 0.366750 -0.049616 -0.000131 0.004616 -0.004559 8 H 0.005541 -0.054405 0.358375 0.002927 0.000046 -0.000093 9 H 0.000338 0.001430 -0.037882 -0.037889 0.001430 0.000002 10 H 0.005542 0.000046 0.002927 0.358381 -0.054418 -0.000093 11 H -0.059641 0.004618 -0.000131 -0.049593 0.366747 -0.004562 12 B -0.047058 -0.070066 0.450635 0.450603 -0.070060 -0.000415 7 8 9 10 11 12 1 C -0.059613 0.005541 0.000338 0.005542 -0.059641 -0.047058 2 C 0.366750 -0.054405 0.001430 0.000046 0.004618 -0.070066 3 C -0.049616 0.358375 -0.037882 0.002927 -0.000131 0.450635 4 C -0.000131 0.002927 -0.037889 0.358381 -0.049593 0.450603 5 C 0.004616 0.000046 0.001430 -0.054418 0.366747 -0.070060 6 H -0.004559 -0.000093 0.000002 -0.000093 -0.004562 -0.000415 7 H 0.660290 -0.008046 -0.000057 0.000004 -0.000090 0.006969 8 H -0.008046 0.676536 -0.001583 -0.000047 0.000004 -0.035528 9 H -0.000057 -0.001583 0.800535 -0.001583 -0.000057 0.385971 10 H 0.000004 -0.000047 -0.001583 0.676525 -0.008044 -0.035504 11 H -0.000090 0.000004 -0.000057 -0.008044 0.660298 0.006966 12 B 0.006969 -0.035528 0.385971 -0.035504 0.006966 3.629121 Mulliken atomic charges: 1 1 C -0.255585 2 C -0.196865 3 C -0.464071 4 C -0.464131 5 C -0.196861 6 H 0.080292 7 H 0.083484 8 H 0.056273 9 H -0.110654 10 H 0.056265 11 H 0.083485 12 B 0.328367 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.175293 2 C -0.113380 3 C -0.407798 4 C -0.407865 5 C -0.113376 12 B 0.217712 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 768.8596 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9727 Y= -7.9875 Z= 0.0035 Tot= 8.2275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9561 YY= -59.7179 ZZ= -43.1288 XY= 1.2976 XZ= -0.0005 YZ= 0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3115 YY= -10.4503 ZZ= 6.1388 XY= 1.2976 XZ= -0.0005 YZ= 0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 87.3256 YYY= -199.6663 ZZZ= 0.0657 XYY= 26.9606 XXY= -55.1050 XXZ= 0.0231 XZZ= 29.7645 YZZ= -50.8476 YYZ= 0.0434 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.9223 YYYY= -875.9462 ZZZZ= -48.5991 XXXY= 100.5272 XXXZ= -0.0864 YYYX= 84.5096 YYYZ= 0.2389 ZZZX= -0.0975 ZZZY= 0.1862 XXYY= -209.6465 XXZZ= -92.5173 YYZZ= -133.2055 XXYZ= 0.0597 YYXZ= -0.0226 ZZXY= 33.9814 N-N= 1.882473110199D+02 E-N=-8.891925439206D+02 KE= 2.159153996922D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\C5H6B1(1-)\SCAN-USER-1\07-Feb-2 013\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\BC5H6_321G_AVC\\-1, 1\C,-1.4118181016,-0.0707948397,0.000050239\C,-0.0064544823,-0.0777014 65,0.0005408914\C,0.7461203272,1.1048228453,-0.0000039074\C,-1.4722734 084,2.3858995551,-0.0015263799\C,-2.1202486672,1.1428964339,-0.0009542 149\H,-1.9566629618,-1.0143681963,0.0004713344\H,0.4969717562,-1.04983 97082,0.0013265858\H,1.8364146973,0.9886371756,0.00040895\H,0.65064419 56,3.5009070462,-0.0015688955\H,-2.1181107951,3.2719788925,-0.00230005 07\H,-3.2138596926,1.0927338064,-0.0012709289\B,0.0414324126,2.4458296 943,-0.0010846232\\Version=EM64L-G09RevC.01\HF=-217.8141473\RMSD=3.024 e-09\RMSF=4.211e-05\Dipole=-0.5921058,-1.0255583,0.0004667\Quadrupole= 3.2055228,-7.7695437,4.5640209,0.9647246,-0.0003774,0.0054316\PG=C01 [ X(C5H6B1)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 37.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 22:34:41 2013.