Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\boron-benzene\optim isation\OPT_SYMM_CHRAGE_breaksymm.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 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=1,6=6,7=101,11=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=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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; ------------------------------ opt_broro_symm_chrge_breaksymm ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27788 -0.73066 C 0. 1.21937 0.68703 C 0. 0. 1.3749 C 0. -1.21978 0.67703 C 0. -1.27747 -0.72067 H 0. 2.28324 -1.16957 H 0. 2.1414 1.28097 H 0. 0. 2.46655 H 0. -2.14181 1.27098 H 0. -2.28282 -1.15958 H 0.2022 -0.01077 -2.73434 B 0. 0. -1.53277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,6) 1.097 estimate D2E/DX2 ! ! R3 R(1,12) 1.5088 estimate D2E/DX2 ! ! R4 R(2,3) 1.4 estimate D2E/DX2 ! ! R5 R(2,7) 1.0968 estimate D2E/DX2 ! ! R6 R(3,4) 1.4053 estimate D2E/DX2 ! ! R7 R(3,8) 1.0917 estimate D2E/DX2 ! ! R8 R(4,5) 1.3989 estimate D2E/DX2 ! ! R9 R(4,9) 1.0968 estimate D2E/DX2 ! ! R10 R(5,10) 1.097 estimate D2E/DX2 ! ! R11 R(5,12) 1.5138 estimate D2E/DX2 ! ! R12 R(11,12) 1.2185 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.9482 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.7528 estimate D2E/DX2 ! ! A3 A(6,1,12) 124.299 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.7915 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.4253 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.7832 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.7972 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.4281 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.7747 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.138 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.4367 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.4253 estimate D2E/DX2 ! ! A13 A(4,5,10) 115.9482 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0814 estimate D2E/DX2 ! ! A15 A(10,5,12) 123.9704 estimate D2E/DX2 ! ! A16 A(1,12,5) 115.4392 estimate D2E/DX2 ! ! A17 A(1,12,11) 122.1225 estimate D2E/DX2 ! ! A18 A(5,12,11) 121.4375 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) -168.7007 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 11.2993 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 168.7852 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) -11.2148 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277881 -0.730658 2 6 0 0.000000 1.219372 0.687026 3 6 0 0.000000 0.000000 1.374895 4 6 0 0.000000 -1.219784 0.677034 5 6 0 0.000000 -1.277469 -0.720666 6 1 0 0.000000 2.283235 -1.169570 7 1 0 0.000000 2.141399 1.280973 8 1 0 0.000000 0.000000 2.466547 9 1 0 0.000000 -2.141811 1.270981 10 1 0 0.000000 -2.282823 -1.159578 11 1 0 0.202198 -0.010770 -2.734343 12 5 0 0.000000 0.000000 -1.532772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418890 0.000000 3 C 2.462993 1.400011 0.000000 4 C 2.867042 2.439176 1.405305 0.000000 5 C 2.555370 2.866323 2.454242 1.398890 0.000000 6 H 1.096987 2.139802 3.418693 3.959936 3.588890 7 H 2.189136 1.096771 2.143457 3.415010 3.961718 8 H 3.443123 2.157212 1.091652 2.165694 3.433694 9 H 3.962430 3.411532 2.144330 1.096771 2.171116 10 H 3.586445 3.959206 3.410987 2.122073 1.096987 11 H 2.390871 3.641414 4.114224 3.624927 2.387532 12 B 1.508764 2.532660 2.907667 2.524107 1.513751 6 7 8 9 10 6 H 0.000000 7 H 2.454643 0.000000 8 H 4.293543 2.447688 0.000000 9 H 5.053447 4.283221 2.452903 0.000000 10 H 4.566069 5.052724 4.284864 2.434646 0.000000 11 H 2.784217 4.560206 5.204831 4.541458 2.771822 12 B 2.311943 3.535922 3.999319 3.528227 2.313127 11 12 11 H 0.000000 12 B 1.218513 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): 5.4904397 5.3386593 2.7078259 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1833695747 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.10D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364538. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018805127 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98512 -9.98385 -9.97500 -9.94643 -9.94584 Alpha occ. eigenvalues -- -6.47257 -0.60402 -0.51788 -0.46062 -0.36755 Alpha occ. eigenvalues -- -0.32157 -0.28942 -0.20982 -0.20273 -0.19021 Alpha occ. eigenvalues -- -0.16851 -0.13201 -0.08999 -0.08532 -0.03354 Alpha occ. eigenvalues -- 0.01054 Alpha virt. eigenvalues -- 0.21259 0.23223 0.26834 0.31552 0.33460 Alpha virt. eigenvalues -- 0.35213 0.35728 0.36544 0.41538 0.45233 Alpha virt. eigenvalues -- 0.48736 0.50854 0.51572 0.60689 0.61591 Alpha virt. eigenvalues -- 0.67928 0.69138 0.73578 0.76082 0.78719 Alpha virt. eigenvalues -- 0.80305 0.80448 0.81753 0.82684 0.83669 Alpha virt. eigenvalues -- 0.85571 0.86777 0.92926 0.98069 1.00563 Alpha virt. eigenvalues -- 1.00874 1.03282 1.03445 1.05414 1.11156 Alpha virt. eigenvalues -- 1.13361 1.16420 1.17784 1.26239 1.28071 Alpha virt. eigenvalues -- 1.30637 1.39101 1.39681 1.42156 1.50427 Alpha virt. eigenvalues -- 1.56398 1.58132 1.61510 1.62185 1.63804 Alpha virt. eigenvalues -- 1.75246 1.84966 1.86055 1.99061 2.06139 Alpha virt. eigenvalues -- 2.07049 2.10180 2.11463 2.11792 2.14407 Alpha virt. eigenvalues -- 2.18686 2.20422 2.27471 2.36194 2.44686 Alpha virt. eigenvalues -- 2.48128 2.49862 2.52216 2.53601 2.54255 Alpha virt. eigenvalues -- 2.58511 2.59330 2.60581 2.66433 2.66915 Alpha virt. eigenvalues -- 2.67221 2.73804 2.74036 2.77952 2.80712 Alpha virt. eigenvalues -- 2.87594 2.91672 2.92853 3.13121 3.18766 Alpha virt. eigenvalues -- 3.23914 3.32146 3.41400 3.42161 3.50576 Alpha virt. eigenvalues -- 3.61693 3.65840 3.86737 4.06568 4.37882 Alpha virt. eigenvalues -- 4.41521 4.60382 4.67972 4.94760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817475 0.566024 -0.036234 -0.030934 -0.011799 0.310406 2 C 0.566024 4.868943 0.532098 -0.040045 -0.031224 -0.043015 3 C -0.036234 0.532098 4.983534 0.525813 -0.036439 0.008461 4 C -0.030934 -0.040045 0.525813 4.861318 0.577021 0.000846 5 C -0.011799 -0.031224 -0.036439 0.577021 4.810825 0.003061 6 H 0.310406 -0.043015 0.008461 0.000846 0.003061 0.838062 7 H -0.052243 0.323006 -0.069461 0.007356 0.000168 -0.014764 8 H 0.006175 -0.055869 0.340128 -0.055168 0.006287 -0.000276 9 H 0.000157 0.007416 -0.070598 0.322920 -0.053146 0.000017 10 H 0.003052 0.000831 0.008779 -0.043039 0.309996 -0.000154 11 H -0.025500 0.001015 0.001650 0.001024 -0.025867 -0.002257 12 B 0.561970 -0.016482 -0.078853 -0.017423 0.555503 -0.060341 7 8 9 10 11 12 1 C -0.052243 0.006175 0.000157 0.003052 -0.025500 0.561970 2 C 0.323006 -0.055869 0.007416 0.000831 0.001015 -0.016482 3 C -0.069461 0.340128 -0.070598 0.008779 0.001650 -0.078853 4 C 0.007356 -0.055168 0.322920 -0.043039 0.001024 -0.017423 5 C 0.000168 0.006287 -0.053146 0.309996 -0.025867 0.555503 6 H -0.014764 -0.000276 0.000017 -0.000154 -0.002257 -0.060341 7 H 0.832394 -0.010300 -0.000265 0.000017 -0.000185 0.009021 8 H -0.010300 0.804880 -0.010077 -0.000283 0.000012 0.000598 9 H -0.000265 -0.010077 0.836439 -0.016098 -0.000197 0.009446 10 H 0.000017 -0.000283 -0.016098 0.838933 -0.002228 -0.060047 11 H -0.000185 0.000012 -0.000197 -0.002228 0.955637 0.320682 12 B 0.009021 0.000598 0.009446 -0.060047 0.320682 3.851271 Mulliken charges: 1 1 C -0.108549 2 C -0.112697 3 C -0.108880 4 C -0.109689 5 C -0.104385 6 H -0.040044 7 H -0.024745 8 H -0.026106 9 H -0.026013 10 H -0.039759 11 H -0.223787 12 B -0.075346 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148594 2 C -0.137442 3 C -0.134986 4 C -0.135702 5 C -0.144144 12 B -0.299133 Electronic spatial extent (au): = 499.4832 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1313 Y= -0.0247 Z= 2.8730 Tot= 2.8761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0161 YY= -43.8302 ZZ= -49.9567 XY= 0.0013 XZ= 0.3731 YZ= 0.0346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2516 YY= 1.4375 ZZ= -4.6891 XY= 0.0013 XZ= 0.3731 YZ= 0.0346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6662 YYY= -0.0251 ZZZ= 28.3805 XYY= -0.2024 XXY= -0.0677 XXZ= 2.6874 XZZ= -1.2158 YZZ= 0.0151 YYZ= 4.6308 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5086 YYYY= -364.5409 ZZZZ= -431.5408 XXXY= 0.0085 XXXZ= 1.9542 YYYX= 0.0080 YYYZ= 0.1183 ZZZX= 4.5459 ZZZY= -0.0632 XXYY= -71.0457 XXZZ= -73.5293 YYZZ= -124.8488 XXYZ= 0.0238 YYXZ= 0.6383 ZZXY= 0.0101 N-N= 1.881833695747D+02 E-N=-8.917731625490D+02 KE= 2.169084739996D+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 -0.001785497 0.001092286 0.015575980 2 6 -0.001984974 0.002137424 -0.016214759 3 6 0.000031517 -0.000349588 0.002450943 4 6 -0.001912799 -0.000897084 -0.001616675 5 6 -0.001796192 -0.000719442 0.002513657 6 1 0.001004513 -0.000224166 0.000361046 7 1 0.000075302 -0.000156304 -0.000389101 8 1 0.000330145 -0.000492236 0.000167087 9 1 0.000077794 -0.000025046 0.000005760 10 1 0.000968580 0.000168234 -0.000072617 11 1 -0.007180060 0.000390683 -0.001591604 12 5 0.012171670 -0.000924760 -0.001189718 ------------------------------------------------------------------- Cartesian Forces: Max 0.016214759 RMS 0.004561546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014036945 RMS 0.002285677 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 --- 0.01188 0.01383 0.01469 0.01578 0.01829 Eigenvalues --- 0.01950 0.02041 0.02050 0.02072 0.15637 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22018 0.23362 0.30277 Eigenvalues --- 0.30937 0.34018 0.34018 0.34042 0.34042 Eigenvalues --- 0.34622 0.40780 0.43208 0.44459 0.45476 RFO step: Lambda=-3.96126697D-03 EMin= 1.18756365D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03871847 RMS(Int)= 0.00798784 Iteration 2 RMS(Cart)= 0.00621169 RMS(Int)= 0.00267724 Iteration 3 RMS(Cart)= 0.00007554 RMS(Int)= 0.00267551 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00267551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68131 -0.01404 0.00000 -0.03333 -0.03339 2.64792 R2 2.07300 -0.00035 0.00000 -0.00102 -0.00102 2.07199 R3 2.85115 0.00214 0.00000 0.00512 0.00649 2.85764 R4 2.64564 0.00258 0.00000 0.00604 0.00464 2.65028 R5 2.07260 -0.00034 0.00000 -0.00099 -0.00099 2.07160 R6 2.65564 0.00061 0.00000 0.00247 0.00106 2.65671 R7 2.06292 0.00017 0.00000 0.00048 0.00048 2.06340 R8 2.64352 -0.00158 0.00000 -0.00269 -0.00276 2.64076 R9 2.07260 0.00002 0.00000 0.00007 0.00007 2.07267 R10 2.07300 -0.00013 0.00000 -0.00036 -0.00036 2.07264 R11 2.86058 0.00114 0.00000 0.00310 0.00447 2.86504 R12 2.30266 0.00037 0.00000 0.00158 0.00158 2.30423 A1 2.02368 -0.00100 0.00000 -0.00213 -0.00367 2.02001 A2 2.09008 0.00151 0.00000 0.00119 0.00417 2.09425 A3 2.16943 -0.00050 0.00000 0.00093 -0.00062 2.16881 A4 2.12566 0.00171 0.00000 0.00543 0.00561 2.13127 A5 2.10182 -0.00111 0.00000 -0.00424 -0.00433 2.09749 A6 2.05571 -0.00061 0.00000 -0.00119 -0.00128 2.05443 A7 2.10831 -0.00076 0.00000 -0.00184 -0.00310 2.10521 A8 2.08441 0.00089 0.00000 0.00402 0.00463 2.08904 A9 2.09046 -0.00013 0.00000 -0.00218 -0.00158 2.08889 A10 2.13171 -0.00093 0.00000 -0.00203 -0.00186 2.12985 A11 2.04966 0.00048 0.00000 0.00108 0.00099 2.05065 A12 2.10182 0.00046 0.00000 0.00096 0.00087 2.10269 A13 2.02368 0.00039 0.00000 0.00245 0.00092 2.02459 A14 2.09582 -0.00051 0.00000 -0.00320 -0.00021 2.09560 A15 2.16369 0.00011 0.00000 0.00075 -0.00078 2.16291 A16 2.01479 -0.00103 0.00000 0.00046 -0.00512 2.00968 A17 2.13144 0.00046 0.00000 0.02032 0.00776 2.13920 A18 2.11948 0.00133 0.00000 0.02562 0.01300 2.13248 D1 3.14159 -0.00044 0.00000 -0.02317 -0.02296 3.11863 D2 0.00000 -0.00046 0.00000 -0.02302 -0.02291 -0.02291 D3 0.00000 -0.00012 0.00000 -0.00753 -0.00745 -0.00745 D4 3.14159 -0.00015 0.00000 -0.00738 -0.00740 3.13419 D5 0.00000 0.00058 0.00000 0.02911 0.02900 0.02900 D6 -2.94438 -0.00381 0.00000 -0.23252 -0.23190 3.10690 D7 3.14159 0.00092 0.00000 0.04614 0.04591 -3.09568 D8 0.19721 -0.00347 0.00000 -0.21549 -0.21500 -0.01779 D9 0.00000 -0.00037 0.00000 -0.01628 -0.01634 -0.01634 D10 3.14159 -0.00016 0.00000 -0.00591 -0.00596 3.13563 D11 3.14159 -0.00035 0.00000 -0.01643 -0.01639 3.12521 D12 0.00000 -0.00014 0.00000 -0.00605 -0.00601 -0.00601 D13 0.00000 0.00036 0.00000 0.01635 0.01627 0.01627 D14 3.14159 0.00034 0.00000 0.01674 0.01673 -3.12486 D15 3.14159 0.00015 0.00000 0.00594 0.00589 -3.13570 D16 0.00000 0.00014 0.00000 0.00633 0.00636 0.00636 D17 3.14159 0.00042 0.00000 0.02053 0.02067 -3.12092 D18 0.00000 0.00015 0.00000 0.00752 0.00756 0.00756 D19 0.00000 0.00044 0.00000 0.02013 0.02019 0.02019 D20 3.14159 0.00016 0.00000 0.00711 0.00708 -3.13451 D21 0.00000 -0.00060 0.00000 -0.02921 -0.02909 -0.02909 D22 2.94586 0.00366 0.00000 0.22984 0.23008 -3.10725 D23 3.14159 -0.00090 0.00000 -0.04333 -0.04328 3.09831 D24 -0.19573 0.00336 0.00000 0.21572 0.21588 0.02014 Item Value Threshold Converged? Maximum Force 0.014037 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.238651 0.001800 NO RMS Displacement 0.043410 0.001200 NO Predicted change in Energy=-2.449762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038584 1.276731 -0.720718 2 6 0 0.002740 1.218334 0.678825 3 6 0 -0.005617 0.000437 1.374218 4 6 0 0.002365 -1.221316 0.678717 5 6 0 0.038024 -1.279391 -0.717052 6 1 0 0.019192 2.282915 -1.155940 7 1 0 -0.019947 2.142192 1.268508 8 1 0 -0.028285 0.001062 2.465887 9 1 0 -0.021045 -2.142629 1.273377 10 1 0 0.020792 -2.283898 -1.157083 11 1 0 0.075910 -0.005027 -2.749101 12 5 0 0.079485 -0.000180 -1.529768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401220 0.000000 3 C 2.453495 1.402467 0.000000 4 C 2.863558 2.439650 1.405868 0.000000 5 C 2.556124 2.861529 2.452198 1.397432 0.000000 6 H 1.096449 2.121312 3.407641 3.955487 3.589289 7 H 2.170132 1.096245 2.144409 3.414899 3.956392 8 H 3.433112 2.162476 1.091904 2.165439 3.431481 9 H 3.958787 3.413229 2.145493 1.096808 2.170364 10 H 3.587312 3.954303 3.409746 2.121222 1.096794 11 H 2.399715 3.640418 4.124128 3.637952 2.398887 12 B 1.512196 2.523599 2.905233 2.524782 1.516116 6 7 8 9 10 6 H 0.000000 7 H 2.428845 0.000000 8 H 4.280974 2.453206 0.000000 9 H 5.048628 4.284824 2.453068 0.000000 10 H 4.566813 5.047319 4.283616 2.434922 0.000000 11 H 2.788558 4.556415 5.216032 4.556212 2.780433 12 B 2.314283 3.525620 3.997109 3.529564 2.314672 11 12 11 H 0.000000 12 B 1.219347 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): 5.5155464 5.3376085 2.7127652 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3925772569 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\boron-benzene\optimisation\OPT_SYMM_CHRAGE_breaksymm.chk" B after Tr= 0.032203 -0.001232 0.001884 Rot= 0.999974 0.000118 0.007244 0.000052 Ang= 0.83 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364538. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020360455 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0096 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 0.000299236 0.000431999 0.002162111 2 6 0.000666686 0.000781559 -0.002967826 3 6 -0.000277957 -0.001301163 0.002028414 4 6 0.000561962 0.000705790 0.000377058 5 6 0.000570541 0.000471029 -0.000914348 6 1 0.000851248 0.000024722 -0.000521541 7 1 -0.000172314 0.000065870 0.000483534 8 1 -0.000144399 -0.000073887 -0.000116988 9 1 -0.000137292 0.000017818 0.000003226 10 1 0.000737265 0.000016364 -0.000127476 11 1 0.001481811 0.000173056 0.000310936 12 5 -0.004436787 -0.001313158 -0.000717101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436787 RMS 0.001168675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515206 RMS 0.000534488 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 Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-2.45D-03 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 5.0454D-01 1.3752D+00 Trust test= 6.35D-01 RLast= 4.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01199 0.01458 0.01543 0.01824 0.01948 Eigenvalues --- 0.02026 0.02050 0.02064 0.02358 0.15945 Eigenvalues --- 0.15989 0.15999 0.15999 0.16000 0.16036 Eigenvalues --- 0.21772 0.21998 0.22010 0.23368 0.30204 Eigenvalues --- 0.30920 0.34017 0.34020 0.34042 0.34048 Eigenvalues --- 0.34623 0.38208 0.43194 0.43866 0.45572 RFO step: Lambda=-2.35275344D-04 EMin= 1.19869143D-02 Quartic linear search produced a step of -0.17373. Iteration 1 RMS(Cart)= 0.01584514 RMS(Int)= 0.00038819 Iteration 2 RMS(Cart)= 0.00037175 RMS(Int)= 0.00030084 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64792 -0.00104 0.00580 -0.01038 -0.00457 2.64335 R2 2.07199 0.00021 0.00018 0.00027 0.00044 2.07243 R3 2.85764 0.00061 -0.00113 0.00313 0.00182 2.85945 R4 2.65028 0.00152 -0.00081 0.00401 0.00340 2.65368 R5 2.07160 0.00032 0.00017 0.00052 0.00070 2.07230 R6 2.65671 -0.00017 -0.00018 0.00010 0.00011 2.65681 R7 2.06340 -0.00011 -0.00008 -0.00015 -0.00024 2.06317 R8 2.64076 0.00085 0.00048 0.00087 0.00136 2.64212 R9 2.07267 -0.00001 -0.00001 -0.00001 -0.00002 2.07265 R10 2.07264 0.00002 0.00006 -0.00003 0.00003 2.07267 R11 2.86504 -0.00078 -0.00078 -0.00101 -0.00198 2.86306 R12 2.30423 -0.00032 -0.00027 -0.00072 -0.00099 2.30324 A1 2.02001 0.00042 0.00064 0.00134 0.00224 2.02225 A2 2.09425 0.00019 -0.00072 0.00194 0.00067 2.09492 A3 2.16881 -0.00061 0.00011 -0.00319 -0.00282 2.16599 A4 2.13127 0.00031 -0.00097 0.00273 0.00162 2.13289 A5 2.09749 0.00023 0.00075 0.00025 0.00107 2.09856 A6 2.05443 -0.00055 0.00022 -0.00298 -0.00269 2.05174 A7 2.10521 -0.00079 0.00054 -0.00344 -0.00288 2.10233 A8 2.08904 0.00048 -0.00080 0.00296 0.00209 2.09113 A9 2.08889 0.00032 0.00027 0.00061 0.00082 2.08970 A10 2.12985 0.00035 0.00032 0.00122 0.00140 2.13125 A11 2.05065 -0.00019 -0.00017 -0.00067 -0.00078 2.04987 A12 2.10269 -0.00016 -0.00015 -0.00055 -0.00063 2.10206 A13 2.02459 0.00014 -0.00016 0.00081 0.00091 2.02551 A14 2.09560 0.00003 0.00004 0.00044 -0.00006 2.09555 A15 2.16291 -0.00017 0.00014 -0.00120 -0.00080 2.16211 A16 2.00968 -0.00007 0.00089 -0.00152 -0.00042 2.00925 A17 2.13920 -0.00012 -0.00135 -0.00014 -0.00013 2.13907 A18 2.13248 0.00028 -0.00226 0.00324 0.00234 2.13482 D1 3.11863 0.00050 0.00399 0.02224 0.02618 -3.13837 D2 -0.02291 0.00049 0.00398 0.01926 0.02321 0.00030 D3 -0.00745 0.00026 0.00129 0.01633 0.01760 0.01015 D4 3.13419 0.00026 0.00129 0.01335 0.01463 -3.13436 D5 0.02900 -0.00085 -0.00504 -0.04327 -0.04831 -0.01931 D6 3.10690 0.00085 0.04029 -0.01570 0.02445 3.13135 D7 -3.09568 -0.00111 -0.00798 -0.04975 -0.05769 3.12982 D8 -0.01779 0.00058 0.03735 -0.02218 0.01508 -0.00271 D9 -0.01634 0.00040 0.00284 0.01467 0.01753 0.00119 D10 3.13563 0.00006 0.00104 -0.00089 0.00015 3.13578 D11 3.12521 0.00041 0.00285 0.01758 0.02042 -3.13755 D12 -0.00601 0.00007 0.00104 0.00202 0.00305 -0.00296 D13 0.01627 -0.00040 -0.00283 -0.01545 -0.01826 -0.00199 D14 -3.12486 -0.00040 -0.00291 -0.01826 -0.02118 3.13715 D15 -3.13570 -0.00006 -0.00102 0.00013 -0.00089 -3.13659 D16 0.00636 -0.00007 -0.00110 -0.00268 -0.00381 0.00255 D17 -3.12092 -0.00045 -0.00359 -0.01837 -0.02202 3.14024 D18 0.00756 -0.00026 -0.00131 -0.01482 -0.01616 -0.00860 D19 0.02019 -0.00044 -0.00351 -0.01548 -0.01902 0.00117 D20 -3.13451 -0.00026 -0.00123 -0.01193 -0.01316 3.13551 D21 -0.02909 0.00085 0.00505 0.04261 0.04766 0.01857 D22 -3.10725 -0.00082 -0.03997 0.01529 -0.02481 -3.13207 D23 3.09831 0.00106 0.00752 0.04647 0.05401 -3.13087 D24 0.02014 -0.00062 -0.03750 0.01915 -0.01846 0.00168 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.068326 0.001800 NO RMS Displacement 0.015860 0.001200 NO Predicted change in Energy=-1.901200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036313 1.276514 -0.719715 2 6 0 0.000587 1.218493 0.677423 3 6 0 -0.017648 0.000264 1.375672 4 6 0 0.001211 -1.220762 0.678989 5 6 0 0.036003 -1.279191 -0.717508 6 1 0 0.050979 2.282316 -1.156593 7 1 0 -0.011453 2.142173 1.268384 8 1 0 -0.040040 0.000548 2.467222 9 1 0 -0.010022 -2.142333 1.273587 10 1 0 0.049540 -2.283820 -1.157430 11 1 0 0.063401 -0.004065 -2.749408 12 5 0 0.043328 -0.000908 -1.530755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398799 0.000000 3 C 2.454052 1.404267 0.000000 4 C 2.862516 2.439256 1.405926 0.000000 5 C 2.555706 2.861034 2.453831 1.398152 0.000000 6 H 1.096683 2.120819 3.409521 3.955173 3.588502 7 H 2.168913 1.096614 2.144603 3.414217 3.956229 8 H 3.433728 2.165276 1.091780 2.165889 3.433078 9 H 3.957767 3.413309 2.145041 1.096798 2.170621 10 H 3.587165 3.954148 3.411475 2.122467 1.096811 11 H 2.400056 3.638924 4.125878 3.638423 2.399023 12 B 1.513157 2.522859 2.907067 2.524438 1.515068 6 7 8 9 10 6 H 0.000000 7 H 2.429825 0.000000 8 H 4.283315 2.454503 0.000000 9 H 5.048466 4.284509 2.453081 0.000000 10 H 4.566136 5.047545 4.285378 2.435859 0.000000 11 H 2.786530 4.555721 5.217657 4.556541 2.780624 12 B 2.313691 3.525759 3.998847 3.528864 2.313244 11 12 11 H 0.000000 12 B 1.218822 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): 5.5130894 5.3395661 2.7125102 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3871744535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\boron-benzene\optimisation\OPT_SYMM_CHRAGE_breaksymm.chk" B after Tr= -0.011198 -0.000019 0.000128 Rot= 0.999999 0.000030 -0.001319 -0.000067 Ang= 0.15 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364538. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020509556 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 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 -0.000907703 0.000257694 0.000153239 2 6 0.000456332 0.000284791 -0.000247840 3 6 0.000076381 -0.000822652 0.000524696 4 6 0.000382253 0.000640196 0.000396942 5 6 -0.000907717 0.000276444 -0.000543522 6 1 -0.000160408 -0.000034059 -0.000290387 7 1 0.000068636 0.000029302 0.000285267 8 1 -0.000195240 0.000045529 -0.000158056 9 1 0.000051005 -0.000054833 -0.000007941 10 1 -0.000107300 -0.000009316 0.000012706 11 1 0.000096171 0.000117213 0.000138699 12 5 0.001147591 -0.000730309 -0.000263803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147591 RMS 0.000420803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473678 RMS 0.000207407 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-04 DEPred=-1.90D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9440D-01 Trust test= 7.84D-01 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01396 0.01475 0.01584 0.01826 0.01949 Eigenvalues --- 0.02034 0.02044 0.02069 0.02686 0.15729 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.21517 0.21961 0.22006 0.23350 0.30186 Eigenvalues --- 0.30690 0.34003 0.34017 0.34027 0.34042 Eigenvalues --- 0.34618 0.38216 0.43145 0.43683 0.45285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.43495673D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82389 0.17611 Iteration 1 RMS(Cart)= 0.00567487 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00003474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64335 0.00038 0.00081 -0.00023 0.00057 2.64392 R2 2.07243 0.00008 -0.00008 0.00032 0.00024 2.07267 R3 2.85945 0.00032 -0.00032 0.00130 0.00096 2.86041 R4 2.65368 0.00045 -0.00060 0.00165 0.00107 2.65475 R5 2.07230 0.00018 -0.00012 0.00061 0.00049 2.07279 R6 2.65681 -0.00039 -0.00002 -0.00071 -0.00071 2.65610 R7 2.06317 -0.00015 0.00004 -0.00042 -0.00038 2.06279 R8 2.64212 0.00040 -0.00024 0.00105 0.00081 2.64294 R9 2.07265 0.00004 0.00000 0.00009 0.00009 2.07274 R10 2.07267 0.00000 -0.00001 0.00002 0.00001 2.07268 R11 2.86306 -0.00039 0.00035 -0.00158 -0.00125 2.86181 R12 2.30324 -0.00014 0.00017 -0.00075 -0.00057 2.30267 A1 2.02225 0.00028 -0.00039 0.00196 0.00157 2.02381 A2 2.09492 0.00002 -0.00012 0.00039 0.00022 2.09514 A3 2.16599 -0.00030 0.00050 -0.00227 -0.00177 2.16422 A4 2.13289 -0.00005 -0.00029 0.00034 0.00005 2.13294 A5 2.09856 0.00026 -0.00019 0.00149 0.00130 2.09986 A6 2.05174 -0.00021 0.00047 -0.00182 -0.00135 2.05038 A7 2.10233 -0.00019 0.00051 -0.00144 -0.00090 2.10143 A8 2.09113 0.00005 -0.00037 0.00064 0.00027 2.09139 A9 2.08970 0.00014 -0.00014 0.00081 0.00066 2.09036 A10 2.13125 0.00024 -0.00025 0.00116 0.00092 2.13217 A11 2.04987 -0.00008 0.00014 -0.00041 -0.00027 2.04960 A12 2.10206 -0.00016 0.00011 -0.00075 -0.00064 2.10142 A13 2.02551 -0.00005 -0.00016 0.00009 -0.00007 2.02543 A14 2.09555 0.00007 0.00001 0.00019 0.00014 2.09569 A15 2.16211 -0.00001 0.00014 -0.00019 -0.00005 2.16205 A16 2.00925 -0.00007 0.00007 -0.00041 -0.00026 2.00899 A17 2.13907 -0.00010 0.00002 -0.00079 -0.00061 2.13847 A18 2.13482 0.00017 -0.00041 0.00116 0.00091 2.13573 D1 -3.13837 -0.00008 -0.00461 0.00341 -0.00119 -3.13956 D2 0.00030 0.00001 -0.00409 0.00687 0.00280 0.00310 D3 0.01015 -0.00026 -0.00310 -0.00982 -0.01291 -0.00276 D4 -3.13436 -0.00018 -0.00258 -0.00635 -0.00893 3.13990 D5 -0.01931 0.00047 0.00851 0.01399 0.02251 0.00320 D6 3.13135 0.00016 -0.00431 0.01804 0.01375 -3.13809 D7 3.12982 0.00027 0.01016 -0.00040 0.00977 3.13959 D8 -0.00271 -0.00005 -0.00265 0.00365 0.00101 -0.00170 D9 0.00119 -0.00001 -0.00309 0.00361 0.00053 0.00172 D10 3.13578 0.00013 -0.00003 0.00591 0.00589 -3.14152 D11 -3.13755 -0.00009 -0.00360 0.00023 -0.00336 -3.14091 D12 -0.00296 0.00005 -0.00054 0.00253 0.00200 -0.00096 D13 -0.00199 0.00003 0.00322 -0.00253 0.00069 -0.00130 D14 3.13715 0.00009 0.00373 -0.00018 0.00356 3.14070 D15 -3.13659 -0.00011 0.00016 -0.00483 -0.00467 -3.14126 D16 0.00255 -0.00005 0.00067 -0.00248 -0.00180 0.00075 D17 3.14024 0.00003 0.00388 -0.00440 -0.00051 3.13973 D18 -0.00860 0.00022 0.00285 0.00772 0.01057 0.00197 D19 0.00117 -0.00003 0.00335 -0.00681 -0.00346 -0.00229 D20 3.13551 0.00016 0.00232 0.00530 0.00762 -3.14005 D21 0.01857 -0.00046 -0.00839 -0.01299 -0.02138 -0.00281 D22 -3.13207 -0.00014 0.00437 -0.01704 -0.01265 3.13847 D23 -3.13087 -0.00025 -0.00951 0.00012 -0.00940 -3.14026 D24 0.00168 0.00006 0.00325 -0.00393 -0.00066 0.00102 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.025998 0.001800 NO RMS Displacement 0.005674 0.001200 NO Predicted change in Energy=-2.240440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029927 1.276485 -0.719933 2 6 0 0.001623 1.218656 0.677688 3 6 0 -0.013603 0.000078 1.376533 4 6 0 0.001475 -1.220131 0.679089 5 6 0 0.030250 -1.278876 -0.717962 6 1 0 0.041708 2.281656 -1.158667 7 1 0 -0.010523 2.141874 1.269844 8 1 0 -0.035736 0.000301 2.467890 9 1 0 -0.010601 -2.142003 1.273294 10 1 0 0.041732 -2.283638 -1.157654 11 1 0 0.077158 -0.003793 -2.749220 12 5 0 0.048789 -0.001379 -1.531033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399103 0.000000 3 C 2.454848 1.404831 0.000000 4 C 2.862021 2.438788 1.405548 0.000000 5 C 2.555362 2.861175 2.454497 1.398582 0.000000 6 H 1.096811 2.122209 3.411143 3.954931 3.587721 7 H 2.170195 1.096871 2.144453 3.413534 3.956585 8 H 3.434410 2.165782 1.091581 2.165791 3.433701 9 H 3.957355 3.413053 2.144570 1.096847 2.170658 10 H 3.586951 3.954258 3.411822 2.122803 1.096817 11 H 2.399864 3.639201 4.126753 3.638476 2.398759 12 B 1.513663 2.523719 2.908237 2.524329 1.514407 6 7 8 9 10 6 H 0.000000 7 H 2.433091 0.000000 8 H 4.285148 2.454034 0.000000 9 H 5.048359 4.283878 2.452990 0.000000 10 H 4.565294 5.047835 4.285668 2.435633 0.000000 11 H 2.784671 4.556803 5.218333 4.556343 2.780652 12 B 2.313213 3.527317 3.999817 3.528463 2.312611 11 12 11 H 0.000000 12 B 1.218519 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): 5.5094011 5.3413933 2.7120494 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3715152499 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\boron-benzene\optimisation\OPT_SYMM_CHRAGE_breaksymm.chk" B after Tr= -0.000561 0.000119 0.000100 Rot= 1.000000 0.000003 -0.000393 0.000007 Ang= 0.04 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364538. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529342 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0096 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 0.000317661 0.000105837 0.000291527 2 6 -0.000195441 0.000206420 -0.000203009 3 6 0.000098641 -0.000358253 -0.000009758 4 6 -0.000143484 0.000239674 0.000175042 5 6 0.000250986 0.000091124 -0.000150861 6 1 -0.000085222 -0.000040434 -0.000082586 7 1 0.000008568 -0.000009757 0.000063043 8 1 -0.000010105 0.000045605 -0.000060502 9 1 -0.000002603 -0.000054962 -0.000021976 10 1 -0.000065350 -0.000020134 0.000052068 11 1 -0.000049486 0.000086988 0.000024213 12 5 -0.000124166 -0.000292109 -0.000077202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358253 RMS 0.000150363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187777 RMS 0.000064551 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-05 DEPred=-2.24D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3559D-01 Trust test= 8.83D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01358 0.01486 0.01815 0.01921 0.01966 Eigenvalues --- 0.02029 0.02062 0.02152 0.02709 0.14780 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.21395 0.21943 0.22026 0.23323 0.29833 Eigenvalues --- 0.30348 0.33956 0.34018 0.34023 0.34046 Eigenvalues --- 0.34581 0.37741 0.43147 0.43303 0.44751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.49939784D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84720 0.12295 0.02985 Iteration 1 RMS(Cart)= 0.00090436 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64392 -0.00011 0.00005 -0.00024 -0.00019 2.64373 R2 2.07267 0.00000 -0.00005 0.00005 0.00000 2.07268 R3 2.86041 0.00014 -0.00020 0.00066 0.00046 2.86087 R4 2.65475 0.00014 -0.00026 0.00060 0.00033 2.65508 R5 2.07279 0.00003 -0.00010 0.00019 0.00010 2.07288 R6 2.65610 -0.00019 0.00011 -0.00052 -0.00042 2.65569 R7 2.06279 -0.00006 0.00006 -0.00024 -0.00017 2.06262 R8 2.64294 0.00006 -0.00016 0.00032 0.00016 2.64310 R9 2.07274 0.00003 -0.00001 0.00011 0.00009 2.07283 R10 2.07268 0.00000 0.00000 0.00000 -0.00001 2.07268 R11 2.86181 -0.00010 0.00025 -0.00061 -0.00036 2.86145 R12 2.30267 -0.00003 0.00012 -0.00025 -0.00013 2.30254 A1 2.02381 0.00008 -0.00031 0.00085 0.00054 2.02436 A2 2.09514 0.00003 -0.00005 0.00020 0.00015 2.09528 A3 2.16422 -0.00011 0.00035 -0.00103 -0.00068 2.16355 A4 2.13294 -0.00007 -0.00006 -0.00019 -0.00025 2.13270 A5 2.09986 0.00009 -0.00023 0.00076 0.00053 2.10039 A6 2.05038 -0.00003 0.00029 -0.00057 -0.00028 2.05010 A7 2.10143 0.00004 0.00022 -0.00016 0.00007 2.10150 A8 2.09139 -0.00007 -0.00010 -0.00019 -0.00030 2.09110 A9 2.09036 0.00003 -0.00012 0.00036 0.00023 2.09059 A10 2.13217 0.00003 -0.00018 0.00034 0.00016 2.13233 A11 2.04960 0.00003 0.00007 0.00013 0.00020 2.04980 A12 2.10142 -0.00007 0.00012 -0.00047 -0.00036 2.10106 A13 2.02543 -0.00005 -0.00002 -0.00027 -0.00029 2.02514 A14 2.09569 -0.00001 -0.00002 -0.00003 -0.00005 2.09564 A15 2.16205 0.00007 0.00003 0.00031 0.00034 2.16240 A16 2.00899 -0.00001 0.00005 -0.00015 -0.00007 2.00892 A17 2.13847 -0.00009 0.00010 -0.00066 -0.00055 2.13792 A18 2.13573 0.00011 -0.00021 0.00081 0.00062 2.13635 D1 -3.13956 -0.00004 -0.00060 -0.00168 -0.00229 3.14134 D2 0.00310 -0.00006 -0.00112 -0.00192 -0.00304 0.00006 D3 -0.00276 0.00006 0.00145 0.00116 0.00261 -0.00015 D4 3.13990 0.00004 0.00093 0.00092 0.00185 -3.14144 D5 0.00320 -0.00007 -0.00200 -0.00111 -0.00311 0.00009 D6 -3.13809 -0.00008 -0.00283 -0.00061 -0.00344 -3.14152 D7 3.13959 0.00003 0.00023 0.00198 0.00220 -3.14140 D8 -0.00170 0.00003 -0.00061 0.00248 0.00187 0.00018 D9 0.00172 -0.00003 -0.00060 -0.00083 -0.00144 0.00028 D10 -3.14152 -0.00001 -0.00090 0.00088 -0.00003 -3.14154 D11 -3.14091 -0.00001 -0.00010 -0.00060 -0.00070 3.14157 D12 -0.00096 0.00001 -0.00040 0.00111 0.00071 -0.00025 D13 -0.00130 0.00002 0.00044 0.00051 0.00095 -0.00035 D14 3.14070 0.00002 0.00009 0.00081 0.00090 -3.14158 D15 -3.14126 0.00000 0.00074 -0.00120 -0.00046 3.14147 D16 0.00075 -0.00001 0.00039 -0.00090 -0.00051 0.00024 D17 3.13973 0.00004 0.00074 0.00121 0.00194 -3.14151 D18 0.00197 -0.00004 -0.00113 -0.00054 -0.00167 0.00029 D19 -0.00229 0.00004 0.00110 0.00090 0.00200 -0.00029 D20 -3.14005 -0.00004 -0.00077 -0.00085 -0.00162 3.14151 D21 -0.00281 0.00006 0.00184 0.00081 0.00266 -0.00016 D22 3.13847 0.00007 0.00267 0.00031 0.00298 3.14146 D23 -3.14026 -0.00002 -0.00018 -0.00108 -0.00126 -3.14152 D24 0.00102 -0.00002 0.00065 -0.00158 -0.00093 0.00009 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003577 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-1.343101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031819 1.276468 -0.719761 2 6 0 0.001848 1.218810 0.677729 3 6 0 -0.013292 -0.000011 1.376510 4 6 0 0.001845 -1.219989 0.679106 5 6 0 0.031726 -1.278878 -0.718000 6 1 0 0.041121 2.281355 -1.159209 7 1 0 -0.011032 2.141826 1.270278 8 1 0 -0.036736 0.000400 2.467748 9 1 0 -0.011032 -2.142055 1.273084 10 1 0 0.041226 -2.283810 -1.157340 11 1 0 0.075451 -0.003304 -2.749223 12 5 0 0.049253 -0.001583 -1.531055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399000 0.000000 3 C 2.454747 1.405008 0.000000 4 C 2.861822 2.438800 1.405329 0.000000 5 C 2.555346 2.861362 2.454485 1.398666 0.000000 6 H 1.096813 2.122471 3.411372 3.954789 3.587479 7 H 2.170468 1.096922 2.144471 3.413422 3.956803 8 H 3.434132 2.165682 1.091490 2.165658 3.433690 9 H 3.957217 3.413213 2.144540 1.096896 2.170557 10 H 3.587080 3.954412 3.411614 2.122688 1.096813 11 H 2.399674 3.639090 4.126689 3.638569 2.398931 12 B 1.513908 2.523952 2.908239 2.524198 1.514215 6 7 8 9 10 6 H 0.000000 7 H 2.434048 0.000000 8 H 4.285281 2.453631 0.000000 9 H 5.048299 4.283882 2.453160 0.000000 10 H 4.565165 5.048001 4.285436 2.435116 0.000000 11 H 2.783700 4.556912 5.218178 4.556390 2.781361 12 B 2.313037 3.527790 3.999728 3.528236 2.312636 11 12 11 H 0.000000 12 B 1.218450 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): 5.5093946 5.3414386 2.7120584 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720544658 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yrt11\Desktop\3rd year lab\miniproject\boron-benzene\optimisation\OPT_SYMM_CHRAGE_breaksymm.chk" B after Tr= 0.001071 0.000007 0.000029 Rot= 1.000000 0.000001 0.000100 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=27364538. 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. SCF Done: E(RB3LYP) = -219.020530846 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0096 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 0.000002873 0.000039239 0.000162267 2 6 -0.000034491 0.000112221 -0.000116665 3 6 0.000028580 -0.000155295 -0.000035161 4 6 -0.000045960 0.000088456 0.000104414 5 6 0.000030625 0.000030051 -0.000099043 6 1 0.000010246 -0.000018853 -0.000033390 7 1 0.000004244 -0.000017084 0.000010116 8 1 0.000003077 0.000023738 0.000000816 9 1 0.000006008 -0.000017322 -0.000015667 10 1 -0.000001074 -0.000014093 0.000031065 11 1 -0.000001765 0.000052935 0.000000924 12 5 -0.000002365 -0.000123994 -0.000009676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162267 RMS 0.000061581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098740 RMS 0.000029100 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-06 DEPred=-1.34D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-03 DXNew= 8.4853D-01 2.9168D-02 Trust test= 1.12D+00 RLast= 9.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01420 0.01497 0.01818 0.01932 0.02000 Eigenvalues --- 0.02037 0.02045 0.02207 0.02706 0.12051 Eigenvalues --- 0.15893 0.15999 0.16000 0.16000 0.16032 Eigenvalues --- 0.21395 0.21757 0.21963 0.23325 0.28968 Eigenvalues --- 0.30243 0.33970 0.34018 0.34025 0.34036 Eigenvalues --- 0.34578 0.37570 0.42550 0.43129 0.44624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.12461128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25548 -0.21739 -0.02809 -0.01001 Iteration 1 RMS(Cart)= 0.00025031 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00010 -0.00007 -0.00030 -0.00038 2.64335 R2 2.07268 0.00000 0.00001 -0.00002 -0.00001 2.07267 R3 2.86087 0.00005 0.00017 0.00014 0.00031 2.86118 R4 2.65508 0.00007 0.00016 0.00012 0.00028 2.65536 R5 2.07288 -0.00001 0.00005 -0.00006 -0.00001 2.07288 R6 2.65569 -0.00007 -0.00013 -0.00014 -0.00027 2.65542 R7 2.06262 0.00000 -0.00006 0.00003 -0.00003 2.06259 R8 2.64310 0.00005 0.00009 0.00010 0.00018 2.64328 R9 2.07283 0.00001 0.00003 0.00001 0.00003 2.07287 R10 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R11 2.86145 -0.00004 -0.00016 -0.00006 -0.00022 2.86123 R12 2.30254 0.00000 -0.00007 0.00002 -0.00004 2.30250 A1 2.02436 0.00003 0.00022 0.00016 0.00037 2.02473 A2 2.09528 0.00002 0.00005 0.00009 0.00014 2.09543 A3 2.16355 -0.00005 -0.00027 -0.00025 -0.00052 2.16303 A4 2.13270 -0.00003 -0.00004 -0.00013 -0.00017 2.13252 A5 2.10039 0.00003 0.00020 0.00013 0.00032 2.10071 A6 2.05010 0.00000 -0.00015 0.00000 -0.00015 2.04995 A7 2.10150 0.00002 -0.00005 0.00012 0.00007 2.10157 A8 2.09110 -0.00003 -0.00005 -0.00021 -0.00025 2.09084 A9 2.09059 0.00001 0.00009 0.00009 0.00019 2.09077 A10 2.13233 0.00001 0.00009 0.00000 0.00009 2.13242 A11 2.04980 0.00002 0.00003 0.00014 0.00017 2.04997 A12 2.10106 -0.00003 -0.00012 -0.00014 -0.00026 2.10080 A13 2.02514 -0.00002 -0.00007 -0.00019 -0.00025 2.02489 A14 2.09564 -0.00002 -0.00001 -0.00010 -0.00011 2.09554 A15 2.16240 0.00005 0.00008 0.00029 0.00036 2.16276 A16 2.00892 0.00000 -0.00003 0.00002 -0.00002 2.00890 A17 2.13792 -0.00006 -0.00016 -0.00040 -0.00057 2.13735 A18 2.13635 0.00006 0.00022 0.00038 0.00059 2.13693 D1 3.14134 0.00001 -0.00037 0.00081 0.00044 -3.14141 D2 0.00006 0.00000 -0.00044 0.00022 -0.00022 -0.00016 D3 -0.00015 0.00001 0.00035 0.00002 0.00037 0.00022 D4 -3.14144 0.00000 0.00028 -0.00056 -0.00028 3.14147 D5 0.00009 0.00000 -0.00042 0.00025 -0.00017 -0.00008 D6 -3.14152 0.00000 -0.00011 -0.00008 -0.00019 3.14147 D7 -3.14140 -0.00001 0.00036 -0.00060 -0.00024 3.14155 D8 0.00018 0.00000 0.00067 -0.00093 -0.00026 -0.00009 D9 0.00028 -0.00001 -0.00017 -0.00048 -0.00065 -0.00037 D10 -3.14154 -0.00001 0.00022 -0.00048 -0.00026 3.14138 D11 3.14157 0.00000 -0.00010 0.00009 -0.00001 3.14156 D12 -0.00025 0.00000 0.00029 0.00009 0.00037 0.00012 D13 -0.00035 0.00001 0.00009 0.00065 0.00074 0.00038 D14 -3.14158 0.00000 0.00015 -0.00006 0.00009 -3.14149 D15 3.14147 0.00001 -0.00030 0.00065 0.00035 -3.14136 D16 0.00024 0.00000 -0.00024 -0.00006 -0.00030 -0.00006 D17 -3.14151 0.00000 0.00026 -0.00047 -0.00021 3.14146 D18 0.00029 -0.00001 -0.00019 -0.00035 -0.00054 -0.00025 D19 -0.00029 0.00001 0.00019 0.00027 0.00045 0.00016 D20 3.14151 0.00000 -0.00025 0.00038 0.00012 -3.14155 D21 -0.00016 0.00000 0.00034 -0.00009 0.00025 0.00009 D22 3.14146 0.00000 0.00003 0.00024 0.00027 -3.14146 D23 -3.14152 0.00000 -0.00014 0.00003 -0.00011 3.14156 D24 0.00009 0.00000 -0.00045 0.00036 -0.00009 0.00001 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.567935D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5139 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.405 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5142 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.987 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0509 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.962 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.1946 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3433 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.4621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4071 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.811 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.7819 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1734 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.4446 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.382 -DE/DX = 0.0 ! ! A13 A(4,5,10) 116.0322 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0716 -DE/DX = 0.0 ! ! A15 A(10,5,12) 123.8962 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.1024 -DE/DX = 0.0 ! ! A17 A(1,12,11) 122.4939 -DE/DX = -0.0001 ! ! A18 A(5,12,11) 122.4037 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -180.0145 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0032 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0088 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0089 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0051 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0039 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0112 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0101 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0161 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0028 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 179.9989 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0143 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0202 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9995 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0069 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0137 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0046 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0167 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0166 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) -180.0045 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0089 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0078 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0042 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031819 1.276468 -0.719761 2 6 0 0.001848 1.218810 0.677729 3 6 0 -0.013292 -0.000011 1.376510 4 6 0 0.001845 -1.219989 0.679106 5 6 0 0.031726 -1.278878 -0.718000 6 1 0 0.041121 2.281355 -1.159209 7 1 0 -0.011032 2.141826 1.270278 8 1 0 -0.036736 0.000400 2.467748 9 1 0 -0.011032 -2.142055 1.273084 10 1 0 0.041226 -2.283810 -1.157340 11 1 0 0.075451 -0.003304 -2.749223 12 5 0 0.049253 -0.001583 -1.531055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399000 0.000000 3 C 2.454747 1.405008 0.000000 4 C 2.861822 2.438800 1.405329 0.000000 5 C 2.555346 2.861362 2.454485 1.398666 0.000000 6 H 1.096813 2.122471 3.411372 3.954789 3.587479 7 H 2.170468 1.096922 2.144471 3.413422 3.956803 8 H 3.434132 2.165682 1.091490 2.165658 3.433690 9 H 3.957217 3.413213 2.144540 1.096896 2.170557 10 H 3.587080 3.954412 3.411614 2.122688 1.096813 11 H 2.399674 3.639090 4.126689 3.638569 2.398931 12 B 1.513908 2.523952 2.908239 2.524198 1.514215 6 7 8 9 10 6 H 0.000000 7 H 2.434048 0.000000 8 H 4.285281 2.453631 0.000000 9 H 5.048299 4.283882 2.453160 0.000000 10 H 4.565165 5.048001 4.285436 2.435116 0.000000 11 H 2.783700 4.556912 5.218178 4.556390 2.781361 12 B 2.313037 3.527790 3.999728 3.528236 2.312636 11 12 11 H 0.000000 12 B 1.218450 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): 5.5093946 5.3414386 2.7120584 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36648 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20371 -0.18994 Alpha occ. eigenvalues -- -0.16886 -0.13209 -0.09170 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23248 0.26833 0.31518 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48961 0.50920 0.51675 0.61206 0.61786 Alpha virt. eigenvalues -- 0.67921 0.69083 0.73806 0.76095 0.78833 Alpha virt. eigenvalues -- 0.80229 0.80419 0.81755 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98929 1.00623 Alpha virt. eigenvalues -- 1.01165 1.03236 1.03481 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13412 1.16334 1.18821 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30650 1.39442 1.39747 1.40913 1.48821 Alpha virt. eigenvalues -- 1.55973 1.58321 1.61785 1.62229 1.63726 Alpha virt. eigenvalues -- 1.75572 1.84654 1.86838 2.00413 2.06988 Alpha virt. eigenvalues -- 2.07254 2.08978 2.11663 2.11758 2.15265 Alpha virt. eigenvalues -- 2.18609 2.20394 2.28188 2.36342 2.45628 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58797 2.59188 2.60334 2.66647 2.66850 Alpha virt. eigenvalues -- 2.67679 2.73909 2.74838 2.77915 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91979 2.93107 3.13324 3.19473 Alpha virt. eigenvalues -- 3.24200 3.31689 3.41494 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62024 3.66280 3.86815 4.07556 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61105 4.68164 4.95134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812551 0.574254 -0.037437 -0.031092 -0.011751 0.310667 2 C 0.574254 4.860467 0.528548 -0.039738 -0.031120 -0.043527 3 C -0.037437 0.528548 4.990256 0.528282 -0.037426 0.008781 4 C -0.031092 -0.039738 0.528282 4.860473 0.574495 0.000827 5 C -0.011751 -0.031120 -0.037426 0.574495 4.812705 0.003116 6 H 0.310667 -0.043527 0.008781 0.000827 0.003116 0.840747 7 H -0.052669 0.322487 -0.070277 0.007308 0.000213 -0.016116 8 H 0.006200 -0.054938 0.340038 -0.054925 0.006203 -0.000282 9 H 0.000213 0.007306 -0.070281 0.322471 -0.052679 0.000018 10 H 0.003112 0.000828 0.008776 -0.043556 0.310682 -0.000154 11 H -0.026219 0.001128 0.001588 0.001132 -0.026288 -0.002388 12 B 0.559891 -0.017395 -0.078076 -0.017387 0.559624 -0.060649 7 8 9 10 11 12 1 C -0.052669 0.006200 0.000213 0.003112 -0.026219 0.559891 2 C 0.322487 -0.054938 0.007306 0.000828 0.001128 -0.017395 3 C -0.070277 0.340038 -0.070281 0.008776 0.001588 -0.078076 4 C 0.007308 -0.054925 0.322471 -0.043556 0.001132 -0.017387 5 C 0.000213 0.006203 -0.052679 0.310682 -0.026288 0.559624 6 H -0.016116 -0.000282 0.000018 -0.000154 -0.002388 -0.060649 7 H 0.836441 -0.009970 -0.000271 0.000018 -0.000189 0.009123 8 H -0.009970 0.803706 -0.009960 -0.000283 0.000012 0.000673 9 H -0.000271 -0.009960 0.836460 -0.016101 -0.000189 0.009120 10 H 0.000018 -0.000283 -0.016101 0.840665 -0.002388 -0.060591 11 H -0.000189 0.000012 -0.000189 -0.002388 0.957596 0.320846 12 B 0.009123 0.000673 0.009120 -0.060591 0.320846 3.844593 Mulliken charges: 1 1 C -0.107721 2 C -0.108301 3 C -0.112772 4 C -0.108289 5 C -0.107774 6 H -0.041040 7 H -0.026099 8 H -0.026474 9 H -0.026109 10 H -0.041010 11 H -0.224640 12 B -0.069773 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148761 2 C -0.134400 3 C -0.139245 4 C -0.134398 5 C -0.148783 12 B -0.294413 Electronic spatial extent (au): = 498.9250 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1396 Y= 0.0053 Z= 2.8372 Tot= 2.8406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9801 YY= -43.8548 ZZ= -49.9468 XY= -0.0001 XZ= 0.2177 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2805 YY= 1.4058 ZZ= -4.6863 XY= -0.0001 XZ= 0.2177 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2239 YYY= 0.1225 ZZZ= 28.1368 XYY= -0.8159 XXY= 0.0362 XXZ= 2.5704 XZZ= -1.3117 YZZ= 0.0499 YYZ= 4.5690 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.4032 YYYY= -364.7167 ZZZZ= -430.7606 XXXY= 0.0021 XXXZ= 3.8324 YYYX= 0.0017 YYYZ= -0.0077 ZZZX= 4.9963 ZZZY= -0.0559 XXYY= -70.9752 XXZZ= -73.2902 YYZZ= -124.8357 XXYZ= -0.0004 YYXZ= 1.2326 ZZXY= 0.0019 N-N= 1.883720544658D+02 E-N=-8.921758467743D+02 KE= 2.169336222165D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|YRT11 |14-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||opt_b roro_symm_chrge_breaksymm||-1,1|C,0.0318194351,1.2764680643,-0.7197606 819|C,0.0018475818,1.2188099492,0.6777292902|C,-0.0132915191,-0.000010 7405,1.376510278|C,0.0018454931,-1.219989256,0.6791064968|C,0.03172576 78,-1.2788776106,-0.7179995157|H,0.0411214943,2.2813547976,-1.15920861 42|H,-0.0110316159,2.1418262832,1.2702776068|H,-0.0367364929,0.0003995 44,2.4677480624|H,-0.0110323533,-2.1420545425,1.2730842101|H,0.0412264 442,-2.2838099277,-1.1573404813|H,0.0754509784,-0.0033035321,-2.749222 6649|B,0.0492529966,-0.001583059,-1.5310553862||Version=EM64W-G09RevD. 01|HF=-219.0205308|RMSD=8.650e-009|RMSF=6.158e-005|Dipole=-0.0240785,0 .0004527,1.1191593|Quadrupole=2.4389498,1.0451767,-3.4841265,-0.000058 3,0.161826,-0.0039666|PG=C01 [X(C5H6B1)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 14:57:34 2013.