Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4568. 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 11-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT op t.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=tight freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10251 -1.20949 0.17711 C -1.42064 -0.00002 -0.41186 C -1.10094 1.2095 0.17727 C 1.10094 1.20949 0.17727 C 1.42064 -0.00002 -0.41186 C 1.10251 -1.20949 0.17711 H -1.11047 -1.28688 1.24921 H -1.32117 -2.12715 -0.3397 H -1.60571 0.0001 -1.47463 H -1.11002 1.28678 1.24938 H -1.31974 2.12722 -0.33936 H 1.31974 2.12722 -0.33936 H 1.11002 1.28678 1.24938 H 1.60571 0.0001 -1.47463 H 1.32117 -2.12715 -0.3397 H 1.11047 -1.28688 1.24921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 estimate D2E/DX2 ! ! R2 R(1,6) 2.205 estimate D2E/DX2 ! ! R3 R(1,7) 1.0749 estimate D2E/DX2 ! ! R4 R(1,8) 1.0756 estimate D2E/DX2 ! ! R5 R(2,3) 1.3828 estimate D2E/DX2 ! ! R6 R(2,9) 1.0788 estimate D2E/DX2 ! ! R7 R(3,4) 2.2019 estimate D2E/DX2 ! ! R8 R(3,10) 1.0749 estimate D2E/DX2 ! ! R9 R(3,11) 1.0756 estimate D2E/DX2 ! ! R10 R(4,5) 1.3828 estimate D2E/DX2 ! ! R11 R(4,12) 1.0756 estimate D2E/DX2 ! ! R12 R(4,13) 1.0749 estimate D2E/DX2 ! ! R13 R(5,6) 1.3824 estimate D2E/DX2 ! ! R14 R(5,14) 1.0788 estimate D2E/DX2 ! ! R15 R(6,15) 1.0756 estimate D2E/DX2 ! ! R16 R(6,16) 1.0749 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3049 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0931 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6658 estimate D2E/DX2 ! ! A4 A(6,1,7) 90.4243 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.729 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.6 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0428 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3435 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.3411 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3672 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.0684 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.6438 estimate D2E/DX2 ! ! A13 A(4,3,10) 90.4838 estimate D2E/DX2 ! ! A14 A(4,3,11) 101.7364 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.5811 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3672 estimate D2E/DX2 ! ! A17 A(3,4,12) 101.7364 estimate D2E/DX2 ! ! A18 A(3,4,13) 90.4838 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.6438 estimate D2E/DX2 ! ! A20 A(5,4,13) 119.0684 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.5811 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.0428 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.3411 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3435 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3049 estimate D2E/DX2 ! ! A26 A(1,6,15) 101.729 estimate D2E/DX2 ! ! A27 A(1,6,16) 90.4243 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6658 estimate D2E/DX2 ! ! A29 A(5,6,16) 119.0931 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.6 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.6414 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 94.3688 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 33.4235 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -167.5663 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -176.6719 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -17.6617 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -124.6481 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.0931 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.0931 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 115.2588 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 124.6481 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -115.2588 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 64.6727 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -33.4922 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 176.7459 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -94.3381 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 167.4971 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 17.7352 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 124.6528 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -120.0931 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 120.0931 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -115.2541 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -124.6529 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 115.254 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -64.6726 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 94.3381 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -176.7459 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -17.7351 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 33.4922 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -167.4971 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 64.6415 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 176.6719 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -33.4235 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -94.3688 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 17.6617 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 167.5663 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102513 -1.209491 0.177109 2 6 0 -1.420641 -0.000017 -0.411864 3 6 0 -1.100943 1.209495 0.177271 4 6 0 1.100944 1.209495 0.177271 5 6 0 1.420641 -0.000018 -0.411864 6 6 0 1.102513 -1.209492 0.177110 7 1 0 -1.110474 -1.286878 1.249209 8 1 0 -1.321172 -2.127146 -0.339697 9 1 0 -1.605706 0.000103 -1.474631 10 1 0 -1.110019 1.286780 1.249380 11 1 0 -1.319738 2.127224 -0.339360 12 1 0 1.319739 2.127223 -0.339361 13 1 0 1.110021 1.286780 1.249379 14 1 0 1.605706 0.000101 -1.474631 15 1 0 1.321171 -2.127147 -0.339696 16 1 0 1.110473 -1.286878 1.249210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382361 0.000000 3 C 2.418987 1.382825 0.000000 4 C 3.272112 2.858039 2.201886 0.000000 5 C 2.859375 2.841282 2.858039 1.382825 0.000000 6 C 2.205026 2.859375 3.272112 2.418987 1.382361 7 H 1.074919 2.124001 2.716804 3.503041 3.289638 8 H 1.075635 2.130676 3.383627 4.155367 3.470940 9 H 2.108214 1.078760 2.108601 3.393724 3.207530 10 H 2.716834 2.124161 1.074929 2.458404 3.289349 11 H 3.383429 2.130866 1.075641 2.639855 3.469883 12 H 4.155443 3.469883 2.639855 1.075641 2.130866 13 H 3.503775 3.289349 2.458403 1.074929 2.124161 14 H 3.394969 3.207530 3.393724 2.108601 1.078760 15 H 2.642617 3.470940 4.155367 3.383627 2.130676 16 H 2.460223 3.289638 3.503040 2.716803 2.124001 6 7 8 9 10 6 C 0.000000 7 H 2.460223 0.000000 8 H 2.642617 1.809714 0.000000 9 H 3.394969 3.053011 2.427802 0.000000 10 H 3.503774 2.573658 3.771556 3.053109 0.000000 11 H 4.155443 3.771397 4.254370 2.428016 1.809536 12 H 3.383429 4.481694 5.007401 3.791004 3.022279 13 H 2.716834 3.399163 4.482271 4.055976 2.220040 14 H 2.108214 4.056261 3.792080 3.211413 4.055976 15 H 1.075635 3.023833 2.642343 3.792081 4.482270 16 H 1.074919 2.220948 3.023834 4.056262 3.399162 11 12 13 14 15 11 H 0.000000 12 H 2.639477 0.000000 13 H 3.022278 1.809536 0.000000 14 H 3.791005 2.428016 3.053109 0.000000 15 H 5.007402 4.254370 3.771556 2.427802 0.000000 16 H 4.481693 3.771397 2.573658 3.053011 1.809714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102513 -1.209491 0.177109 2 6 0 -1.420641 -0.000017 -0.411864 3 6 0 -1.100943 1.209495 0.177271 4 6 0 1.100944 1.209495 0.177271 5 6 0 1.420641 -0.000018 -0.411864 6 6 0 1.102513 -1.209492 0.177110 7 1 0 -1.110474 -1.286878 1.249209 8 1 0 -1.321172 -2.127146 -0.339697 9 1 0 -1.605706 0.000103 -1.474631 10 1 0 -1.110019 1.286780 1.249380 11 1 0 -1.319738 2.127224 -0.339360 12 1 0 1.319739 2.127223 -0.339361 13 1 0 1.110021 1.286780 1.249379 14 1 0 1.605706 0.000101 -1.474631 15 1 0 1.321171 -2.127147 -0.339696 16 1 0 1.110473 -1.286878 1.249210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184893 3.5942626 2.3073525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7313719818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.541726111 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18019 -10.18019 -10.18009 -10.18009 -10.16853 Alpha occ. eigenvalues -- -10.16851 -0.79976 -0.76147 -0.68693 -0.64136 Alpha occ. eigenvalues -- -0.56524 -0.52810 -0.47968 -0.45249 -0.43787 Alpha occ. eigenvalues -- -0.40154 -0.37972 -0.36958 -0.35497 -0.34230 Alpha occ. eigenvalues -- -0.33571 -0.22784 -0.21402 Alpha virt. eigenvalues -- 0.00495 0.00961 0.09914 0.11865 0.13304 Alpha virt. eigenvalues -- 0.13861 0.14361 0.18074 0.19117 0.19573 Alpha virt. eigenvalues -- 0.20006 0.23651 0.23974 0.27031 0.33253 Alpha virt. eigenvalues -- 0.36657 0.41306 0.48223 0.50257 0.54503 Alpha virt. eigenvalues -- 0.55264 0.55733 0.58211 0.61096 0.61947 Alpha virt. eigenvalues -- 0.64720 0.64946 0.67542 0.70966 0.73124 Alpha virt. eigenvalues -- 0.78527 0.80147 0.84445 0.86151 0.88070 Alpha virt. eigenvalues -- 0.88366 0.89111 0.90595 0.91761 0.93692 Alpha virt. eigenvalues -- 0.95173 0.96633 0.99148 1.02681 1.10096 Alpha virt. eigenvalues -- 1.14177 1.22010 1.22494 1.28299 1.42839 Alpha virt. eigenvalues -- 1.52863 1.53389 1.53890 1.61123 1.64946 Alpha virt. eigenvalues -- 1.74026 1.78758 1.81510 1.87274 1.90182 Alpha virt. eigenvalues -- 1.97211 2.03139 2.06588 2.06946 2.07451 Alpha virt. eigenvalues -- 2.08602 2.14793 2.19796 2.27140 2.27528 Alpha virt. eigenvalues -- 2.31503 2.33281 2.37600 2.52707 2.53316 Alpha virt. eigenvalues -- 2.58195 2.60030 2.77189 2.82507 2.87412 Alpha virt. eigenvalues -- 2.91978 4.13179 4.27686 4.30726 4.39188 Alpha virt. eigenvalues -- 4.43154 4.53827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087929 0.573740 -0.042991 -0.022435 -0.023653 0.107310 2 C 0.573740 4.707806 0.572697 -0.023789 -0.041788 -0.023653 3 C -0.042991 0.572697 5.088270 0.108510 -0.023789 -0.022435 4 C -0.022435 -0.023789 0.108510 5.088270 0.572697 -0.042991 5 C -0.023653 -0.041788 -0.023789 0.572697 4.707806 0.573740 6 C 0.107310 -0.023653 -0.022435 -0.042991 0.573740 5.087929 7 H 0.372018 -0.035498 -0.009784 0.001245 -0.001460 -0.012765 8 H 0.366180 -0.026070 0.005608 0.000220 0.000356 -0.007165 9 H -0.055732 0.379247 -0.055763 0.000373 -0.001158 0.000369 10 H -0.009773 -0.035467 0.371992 -0.012879 -0.001453 0.001248 11 H 0.005608 -0.026079 0.366171 -0.007286 0.000359 0.000221 12 H 0.000221 0.000359 -0.007286 0.366171 -0.026079 0.005608 13 H 0.001248 -0.001453 -0.012879 0.371992 -0.035467 -0.009773 14 H 0.000369 -0.001158 0.000373 -0.055763 0.379247 -0.055732 15 H -0.007165 0.000356 0.000220 0.005608 -0.026070 0.366180 16 H -0.012765 -0.001460 0.001245 -0.009784 -0.035498 0.372018 7 8 9 10 11 12 1 C 0.372018 0.366180 -0.055732 -0.009773 0.005608 0.000221 2 C -0.035498 -0.026070 0.379247 -0.035467 -0.026079 0.000359 3 C -0.009784 0.005608 -0.055763 0.371992 0.366171 -0.007286 4 C 0.001245 0.000220 0.000373 -0.012879 -0.007286 0.366171 5 C -0.001460 0.000356 -0.001158 -0.001453 0.000359 -0.026079 6 C -0.012765 -0.007165 0.000369 0.001248 0.000221 0.005608 7 H 0.574685 -0.042576 0.006127 0.005294 -0.000047 -0.000009 8 H -0.042576 0.567505 -0.007482 -0.000048 -0.000234 -0.000002 9 H 0.006127 -0.007482 0.618717 0.006122 -0.007467 0.000061 10 H 0.005294 -0.000048 0.006122 0.574680 -0.042536 0.000901 11 H -0.000047 -0.000234 -0.007467 -0.042536 0.567537 -0.001576 12 H -0.000009 -0.000002 0.000061 0.000901 -0.001576 0.567537 13 H -0.000176 -0.000008 -0.000057 -0.004068 0.000901 -0.042536 14 H -0.000057 0.000061 -0.000350 -0.000057 0.000061 -0.007467 15 H 0.000890 -0.001560 0.000061 -0.000008 -0.000002 -0.000234 16 H -0.004032 0.000890 -0.000057 -0.000176 -0.000009 -0.000047 13 14 15 16 1 C 0.001248 0.000369 -0.007165 -0.012765 2 C -0.001453 -0.001158 0.000356 -0.001460 3 C -0.012879 0.000373 0.000220 0.001245 4 C 0.371992 -0.055763 0.005608 -0.009784 5 C -0.035467 0.379247 -0.026070 -0.035498 6 C -0.009773 -0.055732 0.366180 0.372018 7 H -0.000176 -0.000057 0.000890 -0.004032 8 H -0.000008 0.000061 -0.001560 0.000890 9 H -0.000057 -0.000350 0.000061 -0.000057 10 H -0.004068 -0.000057 -0.000008 -0.000176 11 H 0.000901 0.000061 -0.000002 -0.000009 12 H -0.042536 -0.007467 -0.000234 -0.000047 13 H 0.574680 0.006122 -0.000048 0.005294 14 H 0.006122 0.618717 -0.007482 0.006127 15 H -0.000048 -0.007482 0.567505 -0.042576 16 H 0.005294 0.006127 -0.042576 0.574685 Mulliken charges: 1 1 C -0.340109 2 C -0.017790 3 C -0.340160 4 C -0.340160 5 C -0.017790 6 C -0.340109 7 H 0.146144 8 H 0.144323 9 H 0.116988 10 H 0.146228 11 H 0.144377 12 H 0.144377 13 H 0.146228 14 H 0.116988 15 H 0.144323 16 H 0.146144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049642 2 C 0.099198 3 C -0.049556 4 C -0.049556 5 C 0.099198 6 C -0.049642 Electronic spatial extent (au): = 598.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0014 Z= 0.0531 Tot= 0.0532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3044 YY= -35.5900 ZZ= -35.5134 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5018 YY= 2.2126 ZZ= 2.2892 XY= 0.0000 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0044 ZZZ= 1.1482 XYY= 0.0000 XXY= 0.0038 XXZ= -2.4822 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5024 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0401 YYYY= -313.7180 ZZZZ= -93.6396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0089 ZZZX= 0.0000 ZZZY= -0.0093 XXYY= -118.0131 XXZZ= -78.1496 YYZZ= -69.0068 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.267313719818D+02 E-N=-9.958138334091D+02 KE= 2.324395224261D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002565272 -0.002059374 -0.001165725 2 6 -0.002830462 -0.000066167 0.001053693 3 6 0.002934930 0.002123178 -0.001147022 4 6 -0.002934924 0.002123174 -0.001147022 5 6 0.002830460 -0.000066162 0.001053698 6 6 -0.002565271 -0.002059376 -0.001165737 7 1 0.000105106 -0.000680817 0.008412791 8 1 -0.001566581 -0.007186476 -0.003557470 9 1 -0.001423707 0.000004863 -0.008457135 10 1 0.000033295 0.000678205 0.008414569 11 1 -0.001586822 0.007186596 -0.003553701 12 1 0.001586818 0.007186595 -0.003553702 13 1 -0.000033289 0.000678203 0.008414569 14 1 0.001423707 0.000004855 -0.008457136 15 1 0.001566583 -0.007186478 -0.003557468 16 1 -0.000105113 -0.000680818 0.008412797 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457136 RMS 0.004007072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010817745 RMS 0.003648343 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00659 0.01522 0.02394 0.02435 0.03734 Eigenvalues --- 0.04339 0.04522 0.05477 0.05595 0.05941 Eigenvalues --- 0.06140 0.06478 0.06672 0.06852 0.07422 Eigenvalues --- 0.07703 0.07929 0.08222 0.08269 0.08345 Eigenvalues --- 0.08876 0.09967 0.11744 0.15031 0.15046 Eigenvalues --- 0.15909 0.19294 0.22140 0.36145 0.36145 Eigenvalues --- 0.36526 0.36526 0.36527 0.36527 0.36614 Eigenvalues --- 0.36614 0.36615 0.36615 0.43723 0.46294 Eigenvalues --- 0.48128 0.48635 RFO step: Lambda=-2.91589195D-03 EMin= 6.59331581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01426922 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 0.01074 0.00000 0.02192 0.02192 2.63421 R2 4.16690 0.00099 0.00000 0.01564 0.01564 4.18254 R3 2.03130 0.00844 0.00000 0.02287 0.02287 2.05417 R4 2.03266 0.00816 0.00000 0.02216 0.02216 2.05481 R5 2.61316 0.01082 0.00000 0.02214 0.02214 2.63530 R6 2.03856 0.00858 0.00000 0.02354 0.02354 2.06210 R7 4.16096 0.00078 0.00000 0.01275 0.01275 4.17371 R8 2.03132 0.00844 0.00000 0.02287 0.02287 2.05419 R9 2.03267 0.00816 0.00000 0.02217 0.02217 2.05483 R10 2.61316 0.01082 0.00000 0.02214 0.02214 2.63530 R11 2.03267 0.00816 0.00000 0.02217 0.02217 2.05483 R12 2.03132 0.00844 0.00000 0.02287 0.02287 2.05419 R13 2.61228 0.01074 0.00000 0.02192 0.02192 2.63421 R14 2.03856 0.00858 0.00000 0.02354 0.02354 2.06210 R15 2.03266 0.00816 0.00000 0.02216 0.02216 2.05481 R16 2.03130 0.00844 0.00000 0.02287 0.02287 2.05417 A1 1.80301 -0.00028 0.00000 -0.00073 -0.00073 1.80228 A2 2.07857 -0.00003 0.00000 -0.00080 -0.00080 2.07777 A3 2.08856 0.00032 0.00000 0.00371 0.00371 2.09227 A4 1.57820 -0.00009 0.00000 -0.00233 -0.00233 1.57587 A5 1.77551 0.00009 0.00000 0.00032 0.00032 1.77583 A6 2.00015 -0.00017 0.00000 -0.00181 -0.00181 1.99834 A7 2.13005 0.00130 0.00000 0.00615 0.00615 2.13620 A8 2.04803 -0.00063 0.00000 -0.00300 -0.00300 2.04503 A9 2.04799 -0.00063 0.00000 -0.00306 -0.00306 2.04493 A10 1.80410 -0.00025 0.00000 -0.00019 -0.00020 1.80390 A11 2.07814 -0.00004 0.00000 -0.00100 -0.00100 2.07713 A12 2.08818 0.00031 0.00000 0.00353 0.00353 2.09171 A13 1.57924 -0.00006 0.00000 -0.00184 -0.00184 1.57740 A14 1.77563 0.00008 0.00000 0.00030 0.00030 1.77593 A15 1.99982 -0.00017 0.00000 -0.00193 -0.00193 1.99789 A16 1.80410 -0.00025 0.00000 -0.00019 -0.00020 1.80390 A17 1.77564 0.00008 0.00000 0.00030 0.00030 1.77593 A18 1.57924 -0.00006 0.00000 -0.00184 -0.00184 1.57740 A19 2.08818 0.00031 0.00000 0.00353 0.00353 2.09171 A20 2.07814 -0.00004 0.00000 -0.00100 -0.00100 2.07713 A21 1.99982 -0.00017 0.00000 -0.00193 -0.00193 1.99789 A22 2.13005 0.00130 0.00000 0.00615 0.00615 2.13620 A23 2.04799 -0.00063 0.00000 -0.00306 -0.00306 2.04493 A24 2.04803 -0.00063 0.00000 -0.00300 -0.00300 2.04503 A25 1.80301 -0.00028 0.00000 -0.00073 -0.00073 1.80228 A26 1.77551 0.00009 0.00000 0.00032 0.00032 1.77583 A27 1.57820 -0.00009 0.00000 -0.00233 -0.00233 1.57587 A28 2.08856 0.00032 0.00000 0.00371 0.00371 2.09227 A29 2.07857 -0.00003 0.00000 -0.00080 -0.00080 2.07777 A30 2.00015 -0.00017 0.00000 -0.00181 -0.00181 1.99834 D1 -1.12821 0.00017 0.00000 0.00260 0.00260 -1.12561 D2 1.64705 0.00014 0.00000 0.00217 0.00216 1.64921 D3 0.58335 -0.00012 0.00000 -0.00086 -0.00086 0.58249 D4 -2.92458 -0.00015 0.00000 -0.00129 -0.00129 -2.92588 D5 -3.08351 0.00010 0.00000 0.00091 0.00091 -3.08259 D6 -0.30825 0.00007 0.00000 0.00048 0.00048 -0.30777 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17552 -0.00028 0.00000 -0.00395 -0.00395 -2.17947 D9 2.09602 -0.00009 0.00000 -0.00158 -0.00158 2.09444 D10 -2.09602 0.00009 0.00000 0.00158 0.00158 -2.09444 D11 2.01165 -0.00019 0.00000 -0.00237 -0.00237 2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17552 0.00028 0.00000 0.00395 0.00395 2.17947 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01165 0.00019 0.00000 0.00237 0.00237 -2.00928 D16 1.12875 -0.00016 0.00000 -0.00233 -0.00234 1.12641 D17 -0.58455 0.00008 0.00000 0.00028 0.00028 -0.58427 D18 3.08480 -0.00008 0.00000 -0.00038 -0.00038 3.08442 D19 -1.64651 -0.00012 0.00000 -0.00191 -0.00191 -1.64842 D20 2.92338 0.00011 0.00000 0.00071 0.00071 2.92408 D21 0.30954 -0.00005 0.00000 0.00004 0.00004 0.30958 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17560 0.00028 0.00000 0.00396 0.00396 2.17956 D24 -2.09602 0.00010 0.00000 0.00158 0.00158 -2.09444 D25 2.09602 -0.00010 0.00000 -0.00158 -0.00158 2.09444 D26 -2.01156 0.00018 0.00000 0.00238 0.00238 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17560 -0.00028 0.00000 -0.00396 -0.00396 -2.17956 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01156 -0.00018 0.00000 -0.00238 -0.00238 2.00918 D31 -1.12875 0.00016 0.00000 0.00233 0.00234 -1.12641 D32 1.64651 0.00012 0.00000 0.00191 0.00191 1.64842 D33 -3.08480 0.00008 0.00000 0.00038 0.00038 -3.08442 D34 -0.30954 0.00005 0.00000 -0.00004 -0.00004 -0.30958 D35 0.58455 -0.00008 0.00000 -0.00028 -0.00028 0.58427 D36 -2.92338 -0.00011 0.00000 -0.00071 -0.00071 -2.92408 D37 1.12821 -0.00017 0.00000 -0.00260 -0.00260 1.12561 D38 3.08351 -0.00010 0.00000 -0.00091 -0.00091 3.08259 D39 -0.58335 0.00012 0.00000 0.00086 0.00086 -0.58249 D40 -1.64705 -0.00014 0.00000 -0.00217 -0.00216 -1.64921 D41 0.30825 -0.00007 0.00000 -0.00048 -0.00048 0.30777 D42 2.92458 0.00015 0.00000 0.00129 0.00129 2.92588 Item Value Threshold Converged? Maximum Force 0.010818 0.000015 NO RMS Force 0.003648 0.000010 NO Maximum Displacement 0.042673 0.000060 NO RMS Displacement 0.014275 0.000040 NO Predicted change in Energy=-1.469406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106652 -1.221777 0.177148 2 6 0 -1.426453 -0.000004 -0.412879 3 6 0 -1.104316 1.221751 0.177278 4 6 0 1.104317 1.221750 0.177278 5 6 0 1.426453 -0.000005 -0.412879 6 6 0 1.106651 -1.221778 0.177148 7 1 0 -1.112167 -1.301871 1.261198 8 1 0 -1.328036 -2.149727 -0.344631 9 1 0 -1.614793 0.000169 -1.487718 10 1 0 -1.111496 1.301742 1.261339 11 1 0 -1.325815 2.149788 -0.344318 12 1 0 1.325816 2.149787 -0.344319 13 1 0 1.111498 1.301742 1.261339 14 1 0 1.614793 0.000168 -1.487718 15 1 0 1.328035 -2.149728 -0.344630 16 1 0 1.112166 -1.301871 1.261198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393963 0.000000 3 C 2.443530 1.394541 0.000000 4 C 3.295332 2.871544 2.208632 0.000000 5 C 2.873583 2.852907 2.871544 1.394541 0.000000 6 C 2.213304 2.873583 3.295332 2.443530 1.393963 7 H 1.087019 2.143866 2.746563 3.529355 3.307866 8 H 1.087361 2.153057 3.418963 4.189939 3.494735 9 H 2.126767 1.091215 2.127219 3.414385 3.225594 10 H 2.746569 2.144002 1.087032 2.468079 3.307377 11 H 3.418685 2.153238 1.087371 2.653084 3.493035 12 H 4.190021 3.493035 2.653084 1.087371 2.153238 13 H 3.530412 3.307377 2.468079 1.087032 2.144002 14 H 3.416312 3.225594 3.414386 2.127219 1.091215 15 H 2.657263 3.494735 4.189939 3.418963 2.153057 16 H 2.470776 3.307866 3.529354 2.746563 2.143866 6 7 8 9 10 6 C 0.000000 7 H 2.470776 0.000000 8 H 2.657263 1.828700 0.000000 9 H 3.416313 3.082933 2.451721 0.000000 10 H 3.530411 2.603612 3.812960 3.082971 0.000000 11 H 4.190021 3.812777 4.299516 2.451883 1.828456 12 H 3.418685 4.520551 5.052599 3.817774 3.039377 13 H 2.746570 3.423957 4.521405 4.084613 2.222994 14 H 2.126767 4.085113 3.819547 3.229586 4.084613 15 H 1.087361 3.041731 2.656071 3.819547 4.521404 16 H 1.087019 2.224333 3.041731 4.085113 3.423956 11 12 13 14 15 11 H 0.000000 12 H 2.651632 0.000000 13 H 3.039377 1.828456 0.000000 14 H 3.817775 2.451883 3.082971 0.000000 15 H 5.052599 4.299516 3.812961 2.451721 0.000000 16 H 4.520551 3.812777 2.603612 3.082933 1.828700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106652 -1.221774 0.177358 2 6 0 -1.426453 0.000000 -0.412668 3 6 0 -1.104316 1.221755 0.177489 4 6 0 1.104317 1.221755 0.177489 5 6 0 1.426453 -0.000001 -0.412668 6 6 0 1.106651 -1.221774 0.177359 7 1 0 -1.112167 -1.301867 1.261408 8 1 0 -1.328036 -2.149723 -0.344420 9 1 0 -1.614793 0.000173 -1.487507 10 1 0 -1.111497 1.301746 1.261550 11 1 0 -1.325815 2.149792 -0.344107 12 1 0 1.325816 2.149791 -0.344108 13 1 0 1.111498 1.301746 1.261550 14 1 0 1.614793 0.000172 -1.487507 15 1 0 1.328035 -2.149724 -0.344419 16 1 0 1.112166 -1.301867 1.261409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4309143 3.5645898 2.2770491 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9873480277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543073839 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010122 0.001079627 -0.000495795 2 6 -0.000681506 -0.000187574 0.001045773 3 6 0.000527498 -0.000896012 -0.000420978 4 6 -0.000527496 -0.000896015 -0.000420976 5 6 0.000681505 -0.000187569 0.001045774 6 6 -0.000010122 0.001079624 -0.000495799 7 1 -0.000165104 0.000067715 -0.000202075 8 1 -0.000143527 0.000403118 0.000089933 9 1 0.000210257 -0.000000149 0.000083548 10 1 -0.000252652 -0.000065175 -0.000197326 11 1 -0.000174487 -0.000401546 0.000096920 12 1 0.000174482 -0.000401544 0.000096923 13 1 0.000252654 -0.000065179 -0.000197325 14 1 -0.000210258 -0.000000151 0.000083548 15 1 0.000143531 0.000403119 0.000089931 16 1 0.000165102 0.000067711 -0.000202076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079627 RMS 0.000451214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573599 RMS 0.000355549 Search for a local minimum. Step number 2 out of a maximum of 98 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= -1.35D-03 DEPred=-1.47D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 5.0454D-01 2.6596D-01 Trust test= 9.17D-01 RLast= 8.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01523 0.02394 0.02434 0.03717 Eigenvalues --- 0.04319 0.04518 0.05460 0.05567 0.05905 Eigenvalues --- 0.06140 0.06482 0.06662 0.06852 0.07427 Eigenvalues --- 0.07686 0.07927 0.08221 0.08299 0.08352 Eigenvalues --- 0.08886 0.09963 0.11735 0.15041 0.15058 Eigenvalues --- 0.15906 0.19334 0.22224 0.35934 0.36145 Eigenvalues --- 0.36515 0.36526 0.36527 0.36527 0.36614 Eigenvalues --- 0.36615 0.36615 0.36702 0.43739 0.46340 Eigenvalues --- 0.48133 0.52401 RFO step: Lambda=-2.90041427D-05 EMin= 6.62451874D-03 Quartic linear search produced a step of -0.06204. Iteration 1 RMS(Cart)= 0.00271618 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 -0.00157 -0.00136 -0.00149 -0.00285 2.63135 R2 4.18254 0.00048 -0.00097 0.00824 0.00727 4.18980 R3 2.05417 -0.00021 -0.00142 0.00108 -0.00034 2.05383 R4 2.05481 -0.00036 -0.00137 0.00064 -0.00074 2.05408 R5 2.63530 -0.00135 -0.00137 -0.00103 -0.00240 2.63290 R6 2.06210 -0.00012 -0.00146 0.00135 -0.00011 2.06198 R7 4.17371 0.00018 -0.00079 0.00411 0.00332 4.17703 R8 2.05419 -0.00020 -0.00142 0.00110 -0.00032 2.05387 R9 2.05483 -0.00035 -0.00138 0.00065 -0.00072 2.05411 R10 2.63530 -0.00135 -0.00137 -0.00103 -0.00240 2.63290 R11 2.05483 -0.00035 -0.00138 0.00065 -0.00072 2.05411 R12 2.05419 -0.00020 -0.00142 0.00110 -0.00032 2.05387 R13 2.63421 -0.00157 -0.00136 -0.00149 -0.00285 2.63135 R14 2.06210 -0.00012 -0.00146 0.00135 -0.00011 2.06198 R15 2.05481 -0.00036 -0.00137 0.00064 -0.00074 2.05408 R16 2.05417 -0.00021 -0.00142 0.00108 -0.00034 2.05383 A1 1.80228 0.00016 0.00005 0.00169 0.00173 1.80401 A2 2.07777 -0.00004 0.00005 -0.00076 -0.00071 2.07706 A3 2.09227 -0.00017 -0.00023 -0.00135 -0.00158 2.09069 A4 1.57587 0.00001 0.00014 0.00084 0.00098 1.57685 A5 1.77583 0.00012 -0.00002 0.00156 0.00155 1.77737 A6 1.99834 0.00006 0.00011 0.00007 0.00018 1.99851 A7 2.13620 -0.00042 -0.00038 -0.00138 -0.00176 2.13444 A8 2.04503 0.00017 0.00019 -0.00025 -0.00007 2.04496 A9 2.04493 0.00017 0.00019 -0.00026 -0.00008 2.04485 A10 1.80390 0.00020 0.00001 0.00245 0.00247 1.80637 A11 2.07713 -0.00007 0.00006 -0.00104 -0.00098 2.07615 A12 2.09171 -0.00018 -0.00022 -0.00161 -0.00184 2.08987 A13 1.57740 0.00006 0.00011 0.00155 0.00167 1.57907 A14 1.77593 0.00012 -0.00002 0.00157 0.00156 1.77749 A15 1.99789 0.00006 0.00012 -0.00016 -0.00004 1.99785 A16 1.80390 0.00020 0.00001 0.00245 0.00247 1.80637 A17 1.77593 0.00012 -0.00002 0.00157 0.00155 1.77749 A18 1.57740 0.00006 0.00011 0.00156 0.00167 1.57907 A19 2.09171 -0.00018 -0.00022 -0.00161 -0.00184 2.08987 A20 2.07713 -0.00007 0.00006 -0.00104 -0.00098 2.07615 A21 1.99789 0.00006 0.00012 -0.00016 -0.00004 1.99785 A22 2.13620 -0.00042 -0.00038 -0.00138 -0.00176 2.13444 A23 2.04493 0.00017 0.00019 -0.00026 -0.00008 2.04485 A24 2.04503 0.00017 0.00019 -0.00025 -0.00007 2.04496 A25 1.80228 0.00016 0.00005 0.00169 0.00173 1.80401 A26 1.77583 0.00012 -0.00002 0.00156 0.00155 1.77737 A27 1.57587 0.00001 0.00014 0.00084 0.00098 1.57685 A28 2.09227 -0.00017 -0.00023 -0.00135 -0.00158 2.09069 A29 2.07777 -0.00004 0.00005 -0.00076 -0.00071 2.07706 A30 1.99834 0.00006 0.00011 0.00007 0.00018 1.99851 D1 -1.12561 0.00016 -0.00016 0.00381 0.00365 -1.12196 D2 1.64921 -0.00004 -0.00013 -0.00207 -0.00221 1.64700 D3 0.58249 0.00025 0.00005 0.00557 0.00562 0.58811 D4 -2.92588 0.00005 0.00008 -0.00031 -0.00023 -2.92611 D5 -3.08259 -0.00003 -0.00006 0.00130 0.00125 -3.08134 D6 -0.30777 -0.00023 -0.00003 -0.00458 -0.00461 -0.31238 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17947 0.00006 0.00024 0.00011 0.00036 -2.17911 D9 2.09444 -0.00002 0.00010 -0.00031 -0.00022 2.09423 D10 -2.09444 0.00002 -0.00010 0.00031 0.00022 -2.09423 D11 2.00928 0.00008 0.00015 0.00042 0.00057 2.00985 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17947 -0.00006 -0.00024 -0.00011 -0.00036 2.17911 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00928 -0.00008 -0.00015 -0.00042 -0.00057 -2.00985 D16 1.12641 -0.00014 0.00014 -0.00343 -0.00329 1.12313 D17 -0.58427 -0.00031 -0.00002 -0.00640 -0.00642 -0.59068 D18 3.08442 0.00006 0.00002 -0.00050 -0.00048 3.08394 D19 -1.64842 0.00006 0.00012 0.00245 0.00257 -1.64586 D20 2.92408 -0.00011 -0.00004 -0.00052 -0.00056 2.92352 D21 0.30958 0.00026 0.00000 0.00538 0.00538 0.31496 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17956 -0.00006 -0.00025 -0.00008 -0.00032 2.17924 D24 -2.09444 0.00002 -0.00010 0.00029 0.00019 -2.09425 D25 2.09444 -0.00002 0.00010 -0.00029 -0.00019 2.09425 D26 -2.00918 -0.00009 -0.00015 -0.00037 -0.00051 -2.00970 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17956 0.00006 0.00025 0.00008 0.00032 -2.17924 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00009 0.00015 0.00037 0.00051 2.00970 D31 -1.12641 0.00014 -0.00014 0.00343 0.00329 -1.12313 D32 1.64842 -0.00006 -0.00012 -0.00245 -0.00257 1.64586 D33 -3.08442 -0.00006 -0.00002 0.00050 0.00048 -3.08394 D34 -0.30958 -0.00026 0.00000 -0.00538 -0.00538 -0.31496 D35 0.58427 0.00031 0.00002 0.00640 0.00642 0.59068 D36 -2.92408 0.00011 0.00004 0.00052 0.00056 -2.92352 D37 1.12561 -0.00016 0.00016 -0.00381 -0.00365 1.12196 D38 3.08259 0.00003 0.00006 -0.00130 -0.00125 3.08134 D39 -0.58249 -0.00025 -0.00005 -0.00557 -0.00562 -0.58811 D40 -1.64921 0.00004 0.00013 0.00207 0.00221 -1.64700 D41 0.30777 0.00023 0.00003 0.00458 0.00461 0.31238 D42 2.92588 -0.00005 -0.00008 0.00031 0.00023 2.92611 Item Value Threshold Converged? Maximum Force 0.001574 0.000015 NO RMS Force 0.000356 0.000010 NO Maximum Displacement 0.007417 0.000060 NO RMS Displacement 0.002717 0.000040 NO Predicted change in Energy=-2.028280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108575 -1.219977 0.176984 2 6 0 -1.430378 -0.000013 -0.412131 3 6 0 -1.105193 1.219930 0.177103 4 6 0 1.105194 1.219929 0.177103 5 6 0 1.430378 -0.000014 -0.412131 6 6 0 1.108574 -1.219978 0.176984 7 1 0 -1.115159 -1.299850 1.260865 8 1 0 -1.331524 -2.147097 -0.344792 9 1 0 -1.617427 0.000191 -1.487134 10 1 0 -1.114188 1.299736 1.260993 11 1 0 -1.328269 2.147152 -0.344470 12 1 0 1.328270 2.147151 -0.344471 13 1 0 1.114189 1.299735 1.260992 14 1 0 1.617427 0.000189 -1.487135 15 1 0 1.331522 -2.147098 -0.344791 16 1 0 1.115158 -1.299851 1.260866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392453 0.000000 3 C 2.439909 1.393271 0.000000 4 C 3.294528 2.874819 2.210387 0.000000 5 C 2.877785 2.860756 2.874819 1.393271 0.000000 6 C 2.217149 2.877785 3.294528 2.439909 1.392453 7 H 1.086840 2.141928 2.742979 3.528994 3.311835 8 H 1.086972 2.150413 3.414743 4.188894 3.498943 9 H 2.125331 1.091155 2.125990 3.416155 3.231834 10 H 2.743002 2.142117 1.086861 2.471202 3.311119 11 H 3.414343 2.150657 1.086988 2.655847 3.496432 12 H 4.188995 3.496432 2.655847 1.086988 2.150657 13 H 3.530539 3.311119 2.471202 1.086861 2.142118 14 H 3.418945 3.231834 3.416155 2.125990 1.091155 15 H 2.661931 3.498943 4.188894 3.414743 2.150413 16 H 2.475109 3.311834 3.528993 2.742978 2.141928 6 7 8 9 10 6 C 0.000000 7 H 2.475109 0.000000 8 H 2.661931 1.828326 0.000000 9 H 3.418945 3.081215 2.448986 0.000000 10 H 3.530538 2.599586 3.808731 3.081277 0.000000 11 H 4.188995 3.808457 4.294250 2.449232 1.827965 12 H 3.414343 4.519875 5.051244 3.819981 3.043226 13 H 2.743002 3.424593 4.521140 4.086899 2.228376 14 H 2.125331 4.087620 3.822577 3.234855 4.086899 15 H 1.086972 3.046672 2.663046 3.822578 4.521139 16 H 1.086840 2.230317 3.046672 4.087620 3.424592 11 12 13 14 15 11 H 0.000000 12 H 2.656539 0.000000 13 H 3.043226 1.827965 0.000000 14 H 3.819981 2.449232 3.081277 0.000000 15 H 5.051245 4.294250 3.808731 2.448986 0.000000 16 H 4.519874 3.808457 2.599586 3.081215 1.828326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108575 -1.219967 0.177106 2 6 0 -1.430378 -0.000003 -0.412009 3 6 0 -1.105193 1.219940 0.177225 4 6 0 1.105194 1.219940 0.177225 5 6 0 1.430378 -0.000004 -0.412009 6 6 0 1.108574 -1.219967 0.177106 7 1 0 -1.115159 -1.299840 1.260987 8 1 0 -1.331523 -2.147087 -0.344670 9 1 0 -1.617427 0.000201 -1.487013 10 1 0 -1.114188 1.299746 1.261115 11 1 0 -1.328269 2.147162 -0.344349 12 1 0 1.328270 2.147162 -0.344349 13 1 0 1.114189 1.299746 1.261114 14 1 0 1.617427 0.000200 -1.487013 15 1 0 1.331523 -2.147087 -0.344669 16 1 0 1.115158 -1.299840 1.260987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427168 3.5528547 2.2748621 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9974841229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543091290 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133968 -0.000055759 -0.000030870 2 6 0.000157461 -0.000276499 -0.000111679 3 6 0.000611365 0.000326513 0.000076891 4 6 -0.000611363 0.000326510 0.000076893 5 6 -0.000157462 -0.000276495 -0.000111679 6 6 0.000133967 -0.000055762 -0.000030872 7 1 0.000085439 -0.000013366 -0.000038498 8 1 -0.000028186 0.000024026 0.000050746 9 1 0.000031564 0.000001735 0.000024848 10 1 -0.000039439 0.000015409 -0.000032464 11 1 -0.000072040 -0.000022055 0.000061026 12 1 0.000072037 -0.000022054 0.000061028 13 1 0.000039440 0.000015406 -0.000032464 14 1 -0.000031565 0.000001733 0.000024848 15 1 0.000028188 0.000024027 0.000050745 16 1 -0.000085440 -0.000013368 -0.000038499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611365 RMS 0.000164416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521128 RMS 0.000085864 Search for a local minimum. Step number 3 out of a maximum of 98 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= -1.75D-05 DEPred=-2.03D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5294D-02 Trust test= 8.60D-01 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00660 0.01520 0.02344 0.02438 0.03779 Eigenvalues --- 0.04330 0.04500 0.05380 0.05461 0.05975 Eigenvalues --- 0.06483 0.06672 0.06863 0.06949 0.07312 Eigenvalues --- 0.07585 0.07926 0.08223 0.08356 0.08541 Eigenvalues --- 0.08888 0.09979 0.11709 0.15011 0.15028 Eigenvalues --- 0.15934 0.19338 0.23133 0.35958 0.36145 Eigenvalues --- 0.36460 0.36526 0.36526 0.36527 0.36555 Eigenvalues --- 0.36614 0.36615 0.36615 0.43764 0.46346 Eigenvalues --- 0.47394 0.54555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.64199686D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87396 0.12604 Iteration 1 RMS(Cart)= 0.00097280 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00001 0.00036 -0.00071 -0.00035 2.63101 R2 4.18980 -0.00009 -0.00092 -0.00009 -0.00100 4.18880 R3 2.05383 -0.00004 0.00004 -0.00016 -0.00012 2.05371 R4 2.05408 -0.00004 0.00009 -0.00026 -0.00017 2.05391 R5 2.63290 0.00032 0.00030 0.00001 0.00032 2.63322 R6 2.06198 -0.00003 0.00001 -0.00009 -0.00007 2.06191 R7 4.17703 -0.00052 -0.00042 -0.00621 -0.00663 4.17039 R8 2.05387 -0.00003 0.00004 -0.00014 -0.00010 2.05377 R9 2.05411 -0.00003 0.00009 -0.00024 -0.00015 2.05396 R10 2.63290 0.00032 0.00030 0.00001 0.00032 2.63322 R11 2.05411 -0.00003 0.00009 -0.00024 -0.00015 2.05396 R12 2.05387 -0.00003 0.00004 -0.00014 -0.00010 2.05377 R13 2.63135 -0.00001 0.00036 -0.00071 -0.00035 2.63101 R14 2.06198 -0.00003 0.00001 -0.00009 -0.00007 2.06191 R15 2.05408 -0.00004 0.00009 -0.00026 -0.00017 2.05391 R16 2.05383 -0.00004 0.00004 -0.00016 -0.00012 2.05371 A1 1.80401 -0.00009 -0.00022 -0.00058 -0.00080 1.80321 A2 2.07706 0.00003 0.00009 0.00008 0.00017 2.07723 A3 2.09069 0.00002 0.00020 -0.00007 0.00013 2.09082 A4 1.57685 -0.00002 -0.00012 -0.00024 -0.00037 1.57649 A5 1.77737 0.00005 -0.00019 0.00083 0.00064 1.77801 A6 1.99851 -0.00002 -0.00002 -0.00001 -0.00003 1.99848 A7 2.13444 0.00016 0.00022 0.00008 0.00031 2.13474 A8 2.04496 -0.00007 0.00001 -0.00013 -0.00012 2.04485 A9 2.04485 -0.00007 0.00001 -0.00016 -0.00015 2.04470 A10 1.80637 -0.00003 -0.00031 0.00055 0.00024 1.80660 A11 2.07615 -0.00001 0.00012 -0.00034 -0.00021 2.07594 A12 2.08987 0.00000 0.00023 -0.00046 -0.00022 2.08964 A13 1.57907 0.00005 -0.00021 0.00082 0.00061 1.57968 A14 1.77749 0.00004 -0.00020 0.00085 0.00066 1.77814 A15 1.99785 -0.00002 0.00001 -0.00033 -0.00033 1.99752 A16 1.80637 -0.00003 -0.00031 0.00055 0.00024 1.80660 A17 1.77749 0.00004 -0.00020 0.00085 0.00066 1.77814 A18 1.57907 0.00005 -0.00021 0.00082 0.00061 1.57968 A19 2.08987 0.00000 0.00023 -0.00046 -0.00022 2.08964 A20 2.07615 -0.00001 0.00012 -0.00034 -0.00021 2.07594 A21 1.99785 -0.00002 0.00001 -0.00033 -0.00033 1.99752 A22 2.13444 0.00016 0.00022 0.00008 0.00031 2.13474 A23 2.04485 -0.00007 0.00001 -0.00016 -0.00015 2.04470 A24 2.04496 -0.00007 0.00001 -0.00013 -0.00012 2.04485 A25 1.80401 -0.00009 -0.00022 -0.00058 -0.00080 1.80321 A26 1.77737 0.00005 -0.00019 0.00083 0.00064 1.77801 A27 1.57685 -0.00002 -0.00012 -0.00024 -0.00037 1.57649 A28 2.09069 0.00002 0.00020 -0.00007 0.00013 2.09082 A29 2.07706 0.00003 0.00009 0.00008 0.00017 2.07723 A30 1.99851 -0.00002 -0.00002 -0.00001 -0.00003 1.99848 D1 -1.12196 -0.00002 -0.00046 0.00029 -0.00017 -1.12213 D2 1.64700 0.00002 0.00028 -0.00036 -0.00008 1.64692 D3 0.58811 -0.00009 -0.00071 -0.00031 -0.00102 0.58709 D4 -2.92611 -0.00005 0.00003 -0.00097 -0.00094 -2.92705 D5 -3.08134 -0.00003 -0.00016 -0.00030 -0.00046 -3.08180 D6 -0.31238 0.00001 0.00058 -0.00095 -0.00037 -0.31275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17911 0.00000 -0.00004 -0.00004 -0.00008 -2.17920 D9 2.09423 0.00001 0.00003 -0.00006 -0.00004 2.09419 D10 -2.09423 -0.00001 -0.00003 0.00006 0.00004 -2.09419 D11 2.00985 -0.00002 -0.00007 0.00002 -0.00005 2.00980 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17911 0.00000 0.00004 0.00004 0.00009 2.17920 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00985 0.00002 0.00007 -0.00002 0.00005 -2.00980 D16 1.12313 0.00005 0.00041 0.00027 0.00068 1.12381 D17 -0.59068 0.00001 0.00081 -0.00092 -0.00011 -0.59080 D18 3.08394 0.00008 0.00006 0.00150 0.00156 3.08551 D19 -1.64586 0.00001 -0.00032 0.00091 0.00059 -1.64527 D20 2.92352 -0.00003 0.00007 -0.00027 -0.00020 2.92331 D21 0.31496 0.00004 -0.00068 0.00215 0.00147 0.31643 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17924 0.00000 0.00004 0.00010 0.00014 2.17938 D24 -2.09425 0.00000 -0.00002 0.00004 0.00002 -2.09423 D25 2.09425 0.00000 0.00002 -0.00004 -0.00002 2.09423 D26 -2.00970 0.00001 0.00006 0.00006 0.00012 -2.00957 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17924 0.00000 -0.00004 -0.00010 -0.00014 -2.17938 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00970 -0.00001 -0.00006 -0.00006 -0.00012 2.00957 D31 -1.12313 -0.00005 -0.00041 -0.00027 -0.00068 -1.12381 D32 1.64586 -0.00001 0.00032 -0.00091 -0.00059 1.64527 D33 -3.08394 -0.00008 -0.00006 -0.00150 -0.00156 -3.08551 D34 -0.31496 -0.00004 0.00068 -0.00215 -0.00147 -0.31643 D35 0.59068 -0.00001 -0.00081 0.00092 0.00011 0.59080 D36 -2.92352 0.00003 -0.00007 0.00027 0.00020 -2.92331 D37 1.12196 0.00002 0.00046 -0.00029 0.00017 1.12213 D38 3.08134 0.00003 0.00016 0.00030 0.00046 3.08180 D39 -0.58811 0.00009 0.00071 0.00031 0.00102 -0.58709 D40 -1.64700 -0.00002 -0.00028 0.00036 0.00008 -1.64692 D41 0.31238 -0.00001 -0.00058 0.00095 0.00037 0.31275 D42 2.92611 0.00005 -0.00003 0.00097 0.00094 2.92705 Item Value Threshold Converged? Maximum Force 0.000521 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.003539 0.000060 NO RMS Displacement 0.000973 0.000040 NO Predicted change in Energy=-2.511670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108310 -1.220083 0.176966 2 6 0 -1.428986 -0.000035 -0.412151 3 6 0 -1.103438 1.220011 0.177067 4 6 0 1.103439 1.220010 0.177066 5 6 0 1.428986 -0.000036 -0.412151 6 6 0 1.108309 -1.220084 0.176966 7 1 0 -1.114495 -1.299940 1.260788 8 1 0 -1.331918 -2.147034 -0.344642 9 1 0 -1.615555 0.000221 -1.487198 10 1 0 -1.113093 1.299843 1.260895 11 1 0 -1.327195 2.147086 -0.344307 12 1 0 1.327196 2.147085 -0.344308 13 1 0 1.113094 1.299843 1.260895 14 1 0 1.615555 0.000220 -1.487198 15 1 0 1.331917 -2.147035 -0.344642 16 1 0 1.114494 -1.299940 1.260788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392268 0.000000 3 C 2.440099 1.393438 0.000000 4 C 3.293310 2.872083 2.206878 0.000000 5 C 2.876359 2.857971 2.872083 1.393438 0.000000 6 C 2.216619 2.876359 3.293310 2.440099 1.392268 7 H 1.086777 2.141818 2.743123 3.527582 3.310252 8 H 1.086883 2.150252 3.414875 4.188094 3.498106 9 H 2.125060 1.091116 2.126012 3.413296 3.228769 10 H 2.743165 2.142091 1.086808 2.468618 3.309219 11 H 3.414303 2.150602 1.086907 2.653165 3.494462 12 H 4.188226 3.494462 2.653165 1.086907 2.150602 13 H 3.529811 3.309220 2.468618 1.086808 2.142091 14 H 3.417312 3.228769 3.413296 2.126012 1.091116 15 H 2.661958 3.498106 4.188094 3.414875 2.150252 16 H 2.474248 3.310252 3.527581 2.743123 2.141818 6 7 8 9 10 6 C 0.000000 7 H 2.474248 0.000000 8 H 2.661958 1.828181 0.000000 9 H 3.417312 3.081056 2.448793 0.000000 10 H 3.529810 2.599783 3.808752 3.081152 0.000000 11 H 4.188226 3.808354 4.294123 2.449158 1.827659 12 H 3.414303 4.518868 5.050777 3.817722 3.041301 13 H 2.743165 3.423598 4.520707 4.084918 2.226188 14 H 2.125060 4.085953 3.821483 3.231109 4.084918 15 H 1.086883 3.046293 2.663835 3.821483 4.520707 16 H 1.086777 2.228989 3.046294 4.085953 3.423597 11 12 13 14 15 11 H 0.000000 12 H 2.654391 0.000000 13 H 3.041300 1.827659 0.000000 14 H 3.817723 2.449158 3.081152 0.000000 15 H 5.050777 4.294123 3.808753 2.448793 0.000000 16 H 4.518868 3.808354 2.599783 3.081056 1.828181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108310 -1.220063 0.177104 2 6 0 -1.428986 -0.000014 -0.412013 3 6 0 -1.103439 1.220031 0.177205 4 6 0 1.103439 1.220031 0.177204 5 6 0 1.428986 -0.000015 -0.412013 6 6 0 1.108309 -1.220063 0.177104 7 1 0 -1.114495 -1.299920 1.260926 8 1 0 -1.331918 -2.147014 -0.344504 9 1 0 -1.615555 0.000242 -1.487060 10 1 0 -1.113094 1.299863 1.261033 11 1 0 -1.327195 2.147106 -0.344169 12 1 0 1.327196 2.147106 -0.344170 13 1 0 1.113094 1.299863 1.261033 14 1 0 1.615555 0.000241 -1.487060 15 1 0 1.331917 -2.147014 -0.344504 16 1 0 1.114494 -1.299920 1.260926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423332 3.5585446 2.2770713 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0618303663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543095695 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305822 0.000088600 -0.000047724 2 6 -0.000113020 -0.000404680 -0.000090379 3 6 0.000771623 0.000309178 0.000109210 4 6 -0.000771621 0.000309176 0.000109211 5 6 0.000113020 -0.000404677 -0.000090379 6 6 0.000305821 0.000088597 -0.000047724 7 1 0.000064193 -0.000010742 0.000001868 8 1 -0.000008707 -0.000023599 0.000001793 9 1 0.000012466 0.000003218 -0.000001670 10 1 -0.000116623 0.000012557 0.000010158 11 1 -0.000074050 0.000025470 0.000016743 12 1 0.000074047 0.000025471 0.000016744 13 1 0.000116623 0.000012556 0.000010159 14 1 -0.000012466 0.000003217 -0.000001670 15 1 0.000008709 -0.000023598 0.000001791 16 1 -0.000064194 -0.000010744 0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771623 RMS 0.000205811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424258 RMS 0.000084025 Search for a local minimum. Step number 4 out of a maximum of 98 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= -4.41D-06 DEPred=-2.51D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-03 DXNew= 5.0454D-01 2.4389D-02 Trust test= 1.75D+00 RLast= 8.13D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00466 0.00661 0.01520 0.02438 0.02520 Eigenvalues --- 0.04127 0.04329 0.04627 0.05462 0.05606 Eigenvalues --- 0.06483 0.06673 0.06863 0.07040 0.07380 Eigenvalues --- 0.07924 0.08211 0.08240 0.08354 0.08889 Eigenvalues --- 0.09762 0.11400 0.12382 0.15013 0.15029 Eigenvalues --- 0.15931 0.19340 0.26765 0.35782 0.36145 Eigenvalues --- 0.36489 0.36525 0.36526 0.36527 0.36612 Eigenvalues --- 0.36614 0.36615 0.37516 0.43755 0.46342 Eigenvalues --- 0.49064 0.55518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.56970090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35581 -0.92492 0.56911 Iteration 1 RMS(Cart)= 0.00694335 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63101 -0.00008 0.00150 -0.00525 -0.00375 2.62726 R2 4.18880 0.00019 -0.00449 0.00674 0.00225 4.19105 R3 2.05371 0.00000 0.00015 -0.00079 -0.00064 2.05308 R4 2.05391 0.00002 0.00036 -0.00140 -0.00104 2.05287 R5 2.63322 0.00040 0.00148 0.00156 0.00304 2.63625 R6 2.06191 0.00000 0.00004 -0.00029 -0.00025 2.06166 R7 4.17039 -0.00042 -0.00425 -0.05068 -0.05493 4.11547 R8 2.05377 0.00001 0.00015 -0.00060 -0.00045 2.05332 R9 2.05396 0.00003 0.00036 -0.00125 -0.00089 2.05307 R10 2.63322 0.00040 0.00148 0.00156 0.00304 2.63625 R11 2.05396 0.00003 0.00036 -0.00125 -0.00089 2.05307 R12 2.05377 0.00001 0.00015 -0.00060 -0.00045 2.05332 R13 2.63101 -0.00008 0.00150 -0.00525 -0.00375 2.62726 R14 2.06191 0.00000 0.00004 -0.00029 -0.00025 2.06166 R15 2.05391 0.00002 0.00036 -0.00140 -0.00104 2.05287 R16 2.05371 0.00000 0.00015 -0.00079 -0.00064 2.05308 A1 1.80321 -0.00004 -0.00127 -0.00474 -0.00601 1.79720 A2 2.07723 0.00002 0.00047 0.00079 0.00123 2.07847 A3 2.09082 0.00001 0.00095 -0.00022 0.00074 2.09156 A4 1.57649 -0.00004 -0.00069 -0.00249 -0.00318 1.57331 A5 1.77801 0.00003 -0.00065 0.00619 0.00553 1.78354 A6 1.99848 -0.00001 -0.00011 0.00003 -0.00007 1.99841 A7 2.13474 0.00003 0.00111 0.00033 0.00145 2.13619 A8 2.04485 -0.00001 0.00000 -0.00094 -0.00094 2.04391 A9 2.04470 -0.00002 -0.00001 -0.00129 -0.00130 2.04341 A10 1.80660 0.00003 -0.00132 0.00586 0.00454 1.81115 A11 2.07594 -0.00003 0.00048 -0.00320 -0.00277 2.07317 A12 2.08964 -0.00002 0.00097 -0.00386 -0.00294 2.08671 A13 1.57968 0.00007 -0.00073 0.00746 0.00673 1.58641 A14 1.77814 0.00002 -0.00065 0.00641 0.00577 1.78391 A15 1.99752 -0.00002 -0.00009 -0.00304 -0.00319 1.99433 A16 1.80660 0.00003 -0.00132 0.00586 0.00454 1.81115 A17 1.77814 0.00002 -0.00065 0.00641 0.00577 1.78391 A18 1.57968 0.00007 -0.00073 0.00746 0.00673 1.58641 A19 2.08964 -0.00002 0.00097 -0.00386 -0.00294 2.08671 A20 2.07594 -0.00003 0.00048 -0.00320 -0.00277 2.07317 A21 1.99752 -0.00002 -0.00009 -0.00304 -0.00319 1.99433 A22 2.13474 0.00003 0.00111 0.00033 0.00145 2.13619 A23 2.04470 -0.00002 -0.00001 -0.00129 -0.00130 2.04341 A24 2.04485 -0.00001 0.00000 -0.00094 -0.00094 2.04391 A25 1.80321 -0.00004 -0.00127 -0.00474 -0.00601 1.79720 A26 1.77801 0.00003 -0.00065 0.00619 0.00553 1.78354 A27 1.57649 -0.00004 -0.00069 -0.00249 -0.00318 1.57331 A28 2.09082 0.00001 0.00095 -0.00022 0.00074 2.09156 A29 2.07723 0.00002 0.00047 0.00079 0.00124 2.07847 A30 1.99848 -0.00001 -0.00011 0.00003 -0.00008 1.99841 D1 -1.12213 0.00002 -0.00214 0.00401 0.00187 -1.12026 D2 1.64692 0.00002 0.00123 -0.00206 -0.00083 1.64609 D3 0.58709 -0.00004 -0.00356 -0.00151 -0.00508 0.58201 D4 -2.92705 -0.00004 -0.00020 -0.00758 -0.00778 -2.93483 D5 -3.08180 0.00001 -0.00087 -0.00024 -0.00111 -3.08291 D6 -0.31275 0.00001 0.00249 -0.00630 -0.00382 -0.31657 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17920 -0.00001 -0.00023 -0.00045 -0.00068 -2.17987 D9 2.09419 0.00001 0.00011 -0.00055 -0.00042 2.09377 D10 -2.09419 -0.00001 -0.00011 0.00055 0.00042 -2.09377 D11 2.00980 -0.00001 -0.00034 0.00010 -0.00025 2.00955 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17920 0.00001 0.00023 0.00046 0.00068 2.17987 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00980 0.00001 0.00034 -0.00009 0.00025 -2.00955 D16 1.12381 0.00001 0.00211 0.00125 0.00336 1.12717 D17 -0.59080 -0.00008 0.00361 -0.01005 -0.00642 -0.59722 D18 3.08551 0.00005 0.00083 0.01158 0.01239 3.09790 D19 -1.64527 0.00002 -0.00125 0.00724 0.00599 -1.63928 D20 2.92331 -0.00007 0.00025 -0.00406 -0.00379 2.91952 D21 0.31643 0.00006 -0.00254 0.01757 0.01502 0.33145 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17938 0.00001 0.00023 0.00101 0.00124 2.18062 D24 -2.09423 0.00001 -0.00010 0.00035 0.00025 -2.09399 D25 2.09423 -0.00001 0.00010 -0.00035 -0.00024 2.09399 D26 -2.00957 0.00000 0.00034 0.00066 0.00100 -2.00857 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17938 -0.00001 -0.00023 -0.00101 -0.00124 -2.18062 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00957 0.00000 -0.00034 -0.00066 -0.00100 2.00858 D31 -1.12381 -0.00001 -0.00211 -0.00125 -0.00336 -1.12717 D32 1.64527 -0.00002 0.00125 -0.00725 -0.00599 1.63928 D33 -3.08551 -0.00005 -0.00083 -0.01158 -0.01239 -3.09790 D34 -0.31643 -0.00006 0.00254 -0.01757 -0.01502 -0.33145 D35 0.59080 0.00008 -0.00361 0.01005 0.00642 0.59722 D36 -2.92331 0.00007 -0.00025 0.00406 0.00379 -2.91952 D37 1.12213 -0.00002 0.00214 -0.00401 -0.00187 1.12026 D38 3.08180 -0.00001 0.00087 0.00024 0.00111 3.08291 D39 -0.58709 0.00004 0.00356 0.00151 0.00508 -0.58201 D40 -1.64692 -0.00002 -0.00123 0.00206 0.00083 -1.64609 D41 0.31275 -0.00001 -0.00249 0.00630 0.00382 0.31657 D42 2.92705 0.00004 0.00020 0.00758 0.00778 2.93483 Item Value Threshold Converged? Maximum Force 0.000424 0.000015 NO RMS Force 0.000084 0.000010 NO Maximum Displacement 0.027463 0.000060 NO RMS Displacement 0.006942 0.000040 NO Predicted change in Energy=-2.378062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108905 -1.220482 0.176736 2 6 0 -1.420986 -0.000249 -0.411933 3 6 0 -1.088906 1.220178 0.176650 4 6 0 1.088906 1.220177 0.176650 5 6 0 1.420986 -0.000249 -0.411933 6 6 0 1.108905 -1.220483 0.176736 7 1 0 -1.111632 -1.300244 1.260242 8 1 0 -1.338279 -2.146038 -0.343698 9 1 0 -1.603762 0.000519 -1.487496 10 1 0 -1.105868 1.300312 1.260126 11 1 0 -1.318696 2.146075 -0.343210 12 1 0 1.318697 2.146074 -0.343209 13 1 0 1.105869 1.300310 1.260127 14 1 0 1.603762 0.000519 -1.487496 15 1 0 1.338277 -2.146039 -0.343699 16 1 0 1.111632 -1.300246 1.260241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390286 0.000000 3 C 2.440742 1.395044 0.000000 4 C 3.284387 2.852267 2.177812 0.000000 5 C 2.869817 2.841972 2.852267 1.395044 0.000000 6 C 2.217810 2.869817 3.284387 2.440742 1.390286 7 H 1.086441 2.140527 2.743577 3.516968 3.301561 8 H 1.086333 2.148467 3.415313 4.182511 3.496085 9 H 2.122592 1.090983 2.126505 3.392258 3.210286 10 H 2.743746 2.141620 1.086568 2.448955 3.297307 11 H 3.412926 2.149858 1.086436 2.631366 3.480989 12 H 4.182977 3.480989 2.631366 1.086436 2.149858 13 H 3.526096 3.297307 2.448955 1.086568 2.141620 14 H 3.408677 3.210286 3.392257 2.126505 1.090983 15 H 2.667623 3.496084 4.182511 3.415313 2.148467 16 H 2.472070 3.301562 3.516969 2.743577 2.140527 6 7 8 9 10 6 C 0.000000 7 H 2.472070 0.000000 8 H 2.667623 1.827391 0.000000 9 H 3.408676 3.079649 2.446725 0.000000 10 H 3.526097 2.600562 3.808359 3.080062 0.000000 11 H 4.182977 3.806711 4.292158 2.448277 1.825185 12 H 3.412926 4.511615 5.047945 3.801785 3.027295 13 H 2.743746 3.417630 4.519229 4.071976 2.211737 14 H 2.122592 4.076201 3.817275 3.207524 4.071976 15 H 1.086333 3.047959 2.676556 3.817274 4.519230 16 H 1.086441 2.223264 3.047958 4.076201 3.417632 11 12 13 14 15 11 H 0.000000 12 H 2.637393 0.000000 13 H 3.027296 1.825185 0.000000 14 H 3.801784 2.448277 3.080062 0.000000 15 H 5.047945 4.292158 3.808359 2.446725 0.000000 16 H 4.511615 3.806711 2.600562 3.079649 1.827391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108904 -1.220365 0.176968 2 6 0 -1.420986 -0.000132 -0.411702 3 6 0 -1.088907 1.220295 0.176881 4 6 0 1.088906 1.220296 0.176881 5 6 0 1.420986 -0.000131 -0.411702 6 6 0 1.108905 -1.220365 0.176967 7 1 0 -1.111632 -1.300127 1.260473 8 1 0 -1.338277 -2.145922 -0.343467 9 1 0 -1.603762 0.000636 -1.487265 10 1 0 -1.105869 1.300428 1.260357 11 1 0 -1.318697 2.146192 -0.342979 12 1 0 1.318696 2.146193 -0.342978 13 1 0 1.105868 1.300428 1.260358 14 1 0 1.603762 0.000637 -1.487265 15 1 0 1.338279 -2.145921 -0.343468 16 1 0 1.111633 -1.300127 1.260472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422482 3.5947565 2.2914539 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4924748331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543136917 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002186363 0.001012447 -0.000087975 2 6 -0.001573121 -0.001738095 -0.000310517 3 6 0.002344332 0.000706944 0.000580014 4 6 -0.002344336 0.000706949 0.000580011 5 6 0.001573122 -0.001738103 -0.000310521 6 6 0.002186364 0.001012448 -0.000087970 7 1 0.000108581 -0.000007585 0.000227029 8 1 0.000242672 -0.000361258 -0.000315813 9 1 -0.000178034 0.000017450 -0.000100182 10 1 -0.000656160 0.000006477 0.000259773 11 1 -0.000051383 0.000363616 -0.000252328 12 1 0.000051390 0.000363615 -0.000252331 13 1 0.000656157 0.000006482 0.000259772 14 1 0.000178034 0.000017452 -0.000100182 15 1 -0.000242677 -0.000361260 -0.000315810 16 1 -0.000108577 -0.000007580 0.000227030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344336 RMS 0.000885728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258177 RMS 0.000416055 Search for a local minimum. Step number 5 out of a maximum of 98 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= -4.12D-05 DEPred=-2.38D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0454D-01 2.0512D-01 Trust test= 1.73D+00 RLast= 6.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- -0.71912 0.00002 0.00665 0.01520 0.02420 Eigenvalues --- 0.02439 0.03914 0.04321 0.04627 0.05410 Eigenvalues --- 0.05467 0.06476 0.06689 0.06873 0.07073 Eigenvalues --- 0.07328 0.07910 0.08037 0.08201 0.08348 Eigenvalues --- 0.08895 0.09815 0.11634 0.15002 0.15022 Eigenvalues --- 0.15928 0.17648 0.19357 0.34695 0.36059 Eigenvalues --- 0.36145 0.36511 0.36526 0.36527 0.36536 Eigenvalues --- 0.36613 0.36614 0.36615 0.40144 0.43703 Eigenvalues --- 0.46322 0.55373 Eigenvalue 2 is 2.08D-05 Eigenvector: R7 D34 D21 D33 D18 1 -0.82106 -0.19770 0.19770 -0.18506 0.18505 D4 D42 D3 D39 A1 1 -0.11426 0.11425 -0.10058 0.10058 -0.09581 Use linear search instead of GDIIS. RFO step: Lambda=-7.19142380D-01 EMin=-7.19124429D-01 I= 1 Eig= -7.19D-01 Dot1= -2.16D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.12D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07886056 RMS(Int)= 0.02241945 Iteration 2 RMS(Cart)= 0.03134286 RMS(Int)= 0.00133762 Iteration 3 RMS(Cart)= 0.00019909 RMS(Int)= 0.00133174 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00133174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62726 -0.00054 0.00000 -0.11087 -0.11077 2.51649 R2 4.19105 0.00226 0.00000 0.41218 0.41255 4.60361 R3 2.05308 0.00023 0.00000 0.02214 0.02214 2.07522 R4 2.05287 0.00041 0.00000 0.03865 0.03865 2.09152 R5 2.63625 0.00151 0.00000 0.09686 0.09674 2.73299 R6 2.06166 0.00013 0.00000 0.01222 0.01222 2.07388 R7 4.11547 -0.00031 0.00000 0.02809 0.02772 4.14319 R8 2.05332 0.00027 0.00000 0.02704 0.02704 2.08035 R9 2.05307 0.00044 0.00000 0.04248 0.04248 2.09555 R10 2.63625 0.00151 0.00000 0.09686 0.09674 2.73299 R11 2.05307 0.00044 0.00000 0.04248 0.04248 2.09555 R12 2.05332 0.00027 0.00000 0.02704 0.02704 2.08035 R13 2.62726 -0.00054 0.00000 -0.11087 -0.11077 2.51649 R14 2.06166 0.00013 0.00000 0.01222 0.01222 2.07388 R15 2.05287 0.00041 0.00000 0.03865 0.03865 2.09152 R16 2.05308 0.00023 0.00000 0.02214 0.02214 2.07522 A1 1.79720 0.00013 0.00000 0.02903 0.03382 1.83102 A2 2.07847 0.00003 0.00000 0.00004 0.00009 2.07856 A3 2.09156 0.00003 0.00000 -0.00147 -0.00216 2.08940 A4 1.57331 -0.00022 0.00000 -0.03132 -0.03329 1.54002 A5 1.78354 -0.00015 0.00000 -0.02283 -0.02439 1.75915 A6 1.99841 0.00005 0.00000 0.01308 0.01282 2.01123 A7 2.13619 -0.00072 0.00000 -0.13194 -0.13087 2.00532 A8 2.04391 0.00032 0.00000 0.05731 0.05622 2.10013 A9 2.04341 0.00030 0.00000 0.05264 0.05083 2.09423 A10 1.81115 0.00045 0.00000 0.08531 0.08659 1.89774 A11 2.07317 -0.00020 0.00000 -0.03488 -0.03845 2.03473 A12 2.08671 -0.00008 0.00000 -0.02073 -0.02153 2.06518 A13 1.58641 0.00023 0.00000 0.03620 0.03799 1.62440 A14 1.78391 -0.00019 0.00000 -0.03193 -0.03247 1.75145 A15 1.99433 0.00002 0.00000 0.00724 0.00645 2.00078 A16 1.81115 0.00045 0.00000 0.08531 0.08659 1.89774 A17 1.78391 -0.00019 0.00000 -0.03193 -0.03246 1.75145 A18 1.58641 0.00023 0.00000 0.03620 0.03799 1.62440 A19 2.08671 -0.00008 0.00000 -0.02073 -0.02153 2.06518 A20 2.07317 -0.00020 0.00000 -0.03488 -0.03845 2.03473 A21 1.99433 0.00002 0.00000 0.00724 0.00645 2.00078 A22 2.13619 -0.00072 0.00000 -0.13194 -0.13087 2.00532 A23 2.04341 0.00030 0.00000 0.05264 0.05083 2.09423 A24 2.04391 0.00032 0.00000 0.05731 0.05622 2.10013 A25 1.79720 0.00013 0.00000 0.02903 0.03382 1.83102 A26 1.78354 -0.00015 0.00000 -0.02283 -0.02439 1.75915 A27 1.57331 -0.00022 0.00000 -0.03132 -0.03329 1.54002 A28 2.09156 0.00003 0.00000 -0.00147 -0.00216 2.08940 A29 2.07847 0.00003 0.00000 0.00004 0.00009 2.07856 A30 1.99841 0.00005 0.00000 0.01308 0.01282 2.01123 D1 -1.12026 0.00029 0.00000 0.06130 0.06150 -1.05876 D2 1.64609 0.00006 0.00000 0.00835 0.00913 1.65522 D3 0.58201 0.00012 0.00000 0.04138 0.04197 0.62398 D4 -2.93483 -0.00011 0.00000 -0.01157 -0.01040 -2.94523 D5 -3.08291 0.00037 0.00000 0.06980 0.06891 -3.01401 D6 -0.31657 0.00013 0.00000 0.01685 0.01654 -0.30003 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17987 -0.00003 0.00000 -0.00083 -0.00099 -2.18086 D9 2.09377 -0.00001 0.00000 -0.00439 -0.00490 2.08886 D10 -2.09377 0.00001 0.00000 0.00439 0.00490 -2.08886 D11 2.00955 -0.00001 0.00000 0.00357 0.00391 2.01346 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17987 0.00003 0.00000 0.00083 0.00099 2.18086 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00955 0.00001 0.00000 -0.00357 -0.00391 -2.01346 D16 1.12717 -0.00013 0.00000 -0.03247 -0.03089 1.09628 D17 -0.59722 -0.00060 0.00000 -0.11455 -0.11239 -0.70961 D18 3.09790 -0.00008 0.00000 -0.02170 -0.02114 3.07676 D19 -1.63928 0.00010 0.00000 0.01951 0.02002 -1.61925 D20 2.91952 -0.00037 0.00000 -0.06256 -0.06148 2.85804 D21 0.33145 0.00015 0.00000 0.03029 0.02977 0.36122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.18062 0.00002 0.00000 -0.00042 -0.00180 2.17883 D24 -2.09399 0.00007 0.00000 0.01217 0.00953 -2.08446 D25 2.09399 -0.00007 0.00000 -0.01217 -0.00953 2.08446 D26 -2.00857 -0.00005 0.00000 -0.01259 -0.01133 -2.01990 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.18062 -0.00002 0.00000 0.00042 0.00179 -2.17883 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00858 0.00005 0.00000 0.01259 0.01133 2.01990 D31 -1.12717 0.00013 0.00000 0.03247 0.03089 -1.09628 D32 1.63928 -0.00010 0.00000 -0.01951 -0.02002 1.61925 D33 -3.09790 0.00008 0.00000 0.02169 0.02113 -3.07676 D34 -0.33145 -0.00015 0.00000 -0.03029 -0.02977 -0.36122 D35 0.59722 0.00060 0.00000 0.11455 0.11239 0.70961 D36 -2.91952 0.00037 0.00000 0.06256 0.06148 -2.85804 D37 1.12026 -0.00029 0.00000 -0.06130 -0.06150 1.05876 D38 3.08291 -0.00037 0.00000 -0.06980 -0.06891 3.01401 D39 -0.58201 -0.00012 0.00000 -0.04138 -0.04197 -0.62398 D40 -1.64609 -0.00006 0.00000 -0.00835 -0.00913 -1.65522 D41 0.31657 -0.00013 0.00000 -0.01685 -0.01654 0.30003 D42 2.93483 0.00011 0.00000 0.01157 0.01040 2.94523 Item Value Threshold Converged? Maximum Force 0.002258 0.000015 NO RMS Force 0.000416 0.000010 NO Maximum Displacement 0.333925 0.000060 NO RMS Displacement 0.096756 0.000040 NO Predicted change in Energy=-1.314669D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218062 -1.159995 0.162970 2 6 0 -1.560694 -0.030529 -0.453674 3 6 0 -1.096241 1.179014 0.188888 4 6 0 1.096241 1.179014 0.188889 5 6 0 1.560694 -0.030530 -0.453674 6 6 0 1.218061 -1.159995 0.162970 7 1 0 -1.184266 -1.180113 1.260422 8 1 0 -1.425298 -2.133713 -0.320662 9 1 0 -1.780468 -0.030854 -1.528892 10 1 0 -1.155222 1.206860 1.287829 11 1 0 -1.295481 2.149399 -0.309464 12 1 0 1.295484 2.149398 -0.309463 13 1 0 1.155222 1.206859 1.287830 14 1 0 1.780468 -0.030854 -1.528892 15 1 0 1.425295 -2.133713 -0.320663 16 1 0 1.184265 -1.180113 1.260422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331668 0.000000 3 C 2.342323 1.446236 0.000000 4 C 3.290537 2.989178 2.192482 0.000000 5 C 3.062259 3.121388 2.989178 1.446236 0.000000 6 C 2.436124 3.062258 3.290537 2.342323 1.331668 7 H 1.098157 2.097943 2.592568 3.451720 3.434308 8 H 1.106785 2.111730 3.367800 4.194277 3.654753 9 H 2.110369 1.097449 2.209687 3.562304 3.509908 10 H 2.621309 2.174483 1.100875 2.505500 3.455455 11 H 3.343841 2.200732 1.108917 2.628752 3.595917 12 H 4.182486 3.595919 2.628753 1.108918 2.200732 13 H 3.535504 3.455454 2.505500 1.100875 2.174483 14 H 3.623333 3.509908 3.562303 2.209687 1.097449 15 H 2.858211 3.654751 4.194276 3.367800 2.111730 16 H 2.641209 3.434308 3.451720 2.592569 2.097943 6 7 8 9 10 6 C 0.000000 7 H 2.641208 0.000000 8 H 2.858212 1.862063 0.000000 9 H 3.623332 3.075146 2.451118 0.000000 10 H 3.535504 2.387307 3.717474 3.139552 0.000000 11 H 4.182485 3.682738 4.285093 2.544743 1.859946 12 H 3.343841 4.438394 5.074231 3.962573 3.073382 13 H 2.621309 3.342392 4.517272 4.252544 2.310443 14 H 2.110369 4.229741 4.019797 3.560936 4.252544 15 H 1.106785 3.196716 2.850593 4.019795 4.517272 16 H 1.098157 2.368531 3.196717 4.229741 3.342393 11 12 13 14 15 11 H 0.000000 12 H 2.590965 0.000000 13 H 3.073381 1.859946 0.000000 14 H 3.962571 2.544743 3.139552 0.000000 15 H 5.074229 4.285093 3.717474 2.451118 0.000000 16 H 4.438393 3.682737 2.387307 3.075146 1.862063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218063 -1.153847 0.195514 2 6 0 -1.560694 -0.036824 -0.443394 3 6 0 -1.096240 1.185217 0.175070 4 6 0 1.096242 1.185215 0.175070 5 6 0 1.560694 -0.036826 -0.443394 6 6 0 1.218061 -1.153848 0.195514 7 1 0 -1.184266 -1.152209 1.293150 8 1 0 -1.425298 -2.136959 -0.268724 9 1 0 -1.780468 -0.058459 -1.518394 10 1 0 -1.155221 1.234838 1.273243 11 1 0 -1.295480 2.145533 -0.342417 12 1 0 1.295484 2.145532 -0.342416 13 1 0 1.155222 1.234836 1.273243 14 1 0 1.780468 -0.058461 -1.518394 15 1 0 1.425295 -2.136960 -0.268725 16 1 0 1.184265 -1.152211 1.293149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6808175 3.1522722 2.1761891 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1825977968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008833 0.000000 0.000000 Ang= 1.01 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.529318674 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016634481 -0.057060843 0.014208917 2 6 0.021811108 0.045328089 -0.006306971 3 6 0.010766141 0.012359535 -0.012260584 4 6 -0.010766081 0.012359478 -0.012260654 5 6 -0.021811089 0.045328198 -0.006306874 6 6 0.016634441 -0.057060870 0.014208889 7 1 0.007013880 -0.001436492 -0.008002074 8 1 0.003970973 0.008021009 0.007711369 9 1 0.000904342 0.002184015 0.005492525 10 1 -0.000434154 0.000988698 -0.009530718 11 1 0.000709018 -0.010383963 0.008687527 12 1 -0.000709117 -0.010384000 0.008687544 13 1 0.000434200 0.000988678 -0.009530683 14 1 -0.000904346 0.002183963 0.005492516 15 1 -0.003970925 0.008020993 0.007711374 16 1 -0.007013910 -0.001436490 -0.008002102 ------------------------------------------------------------------- Cartesian Forces: Max 0.057060870 RMS 0.017428534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046683735 RMS 0.010250084 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93050. Iteration 1 RMS(Cart)= 0.07377226 RMS(Int)= 0.01976179 Iteration 2 RMS(Cart)= 0.02752510 RMS(Int)= 0.00012489 Iteration 3 RMS(Cart)= 0.00016513 RMS(Int)= 0.00008593 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51649 0.04668 0.10307 0.00000 0.10307 2.61955 R2 4.60361 -0.00435 -0.38388 0.00000 -0.38391 4.21969 R3 2.07522 -0.00775 -0.02060 0.00000 -0.02060 2.05461 R4 2.09152 -0.01117 -0.03596 0.00000 -0.03596 2.05556 R5 2.73299 -0.00743 -0.09002 0.00000 -0.09001 2.64298 R6 2.07388 -0.00556 -0.01137 0.00000 -0.01137 2.06251 R7 4.14319 -0.02375 -0.02580 0.00000 -0.02576 4.11743 R8 2.08035 -0.00947 -0.02516 0.00000 -0.02516 2.05520 R9 2.09555 -0.01312 -0.03953 0.00000 -0.03953 2.05602 R10 2.73299 -0.00743 -0.09002 0.00000 -0.09001 2.64298 R11 2.09555 -0.01312 -0.03953 0.00000 -0.03953 2.05602 R12 2.08035 -0.00947 -0.02516 0.00000 -0.02516 2.05520 R13 2.51649 0.04668 0.10307 0.00000 0.10307 2.61955 R14 2.07388 -0.00556 -0.01137 0.00000 -0.01137 2.06251 R15 2.09152 -0.01117 -0.03596 0.00000 -0.03596 2.05556 R16 2.07522 -0.00775 -0.02060 0.00000 -0.02060 2.05461 A1 1.83102 -0.01472 -0.03147 0.00000 -0.03178 1.79923 A2 2.07856 0.00242 -0.00008 0.00000 -0.00009 2.07847 A3 2.08940 0.00471 0.00201 0.00000 0.00206 2.09146 A4 1.54002 -0.00040 0.03098 0.00000 0.03111 1.57112 A5 1.75915 0.00515 0.02270 0.00000 0.02280 1.78195 A6 2.01123 -0.00232 -0.01193 0.00000 -0.01192 1.99932 A7 2.00532 0.02802 0.12177 0.00000 0.12172 2.12704 A8 2.10013 -0.01019 -0.05231 0.00000 -0.05225 2.04788 A9 2.09423 -0.01516 -0.04730 0.00000 -0.04719 2.04704 A10 1.89774 -0.00452 -0.08057 0.00000 -0.08066 1.81707 A11 2.03473 0.00016 0.03577 0.00000 0.03601 2.07074 A12 2.06518 0.00168 0.02003 0.00000 0.02008 2.08526 A13 1.62440 0.00331 -0.03535 0.00000 -0.03547 1.58892 A14 1.75145 0.00118 0.03021 0.00000 0.03025 1.78169 A15 2.00078 -0.00181 -0.00600 0.00000 -0.00595 1.99483 A16 1.89774 -0.00452 -0.08057 0.00000 -0.08066 1.81707 A17 1.75145 0.00118 0.03021 0.00000 0.03024 1.78169 A18 1.62440 0.00331 -0.03535 0.00000 -0.03547 1.58892 A19 2.06518 0.00168 0.02003 0.00000 0.02008 2.08526 A20 2.03473 0.00016 0.03577 0.00000 0.03601 2.07074 A21 2.00078 -0.00181 -0.00600 0.00000 -0.00595 1.99483 A22 2.00532 0.02802 0.12177 0.00000 0.12172 2.12704 A23 2.09423 -0.01516 -0.04729 0.00000 -0.04719 2.04704 A24 2.10013 -0.01019 -0.05231 0.00000 -0.05225 2.04788 A25 1.83102 -0.01472 -0.03147 0.00000 -0.03179 1.79923 A26 1.75915 0.00515 0.02270 0.00000 0.02280 1.78195 A27 1.54002 -0.00040 0.03098 0.00000 0.03111 1.57112 A28 2.08940 0.00471 0.00201 0.00000 0.00206 2.09146 A29 2.07856 0.00242 -0.00008 0.00000 -0.00008 2.07847 A30 2.01123 -0.00232 -0.01193 0.00000 -0.01192 1.99932 D1 -1.05876 0.00022 -0.05723 0.00000 -0.05724 -1.11600 D2 1.65522 0.00336 -0.00850 0.00000 -0.00855 1.64668 D3 0.62398 -0.00813 -0.03905 0.00000 -0.03909 0.58489 D4 -2.94523 -0.00500 0.00968 0.00000 0.00960 -2.93562 D5 -3.01401 0.00193 -0.06412 0.00000 -0.06406 -3.07807 D6 -0.30003 0.00507 -0.01539 0.00000 -0.01537 -0.31540 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18086 -0.00146 0.00092 0.00000 0.00093 -2.17993 D9 2.08886 0.00070 0.00456 0.00000 0.00460 2.09346 D10 -2.08886 -0.00070 -0.00456 0.00000 -0.00460 -2.09346 D11 2.01346 -0.00215 -0.00364 0.00000 -0.00366 2.00980 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18086 0.00146 -0.00092 0.00000 -0.00093 2.17993 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01346 0.00215 0.00364 0.00000 0.00366 -2.00980 D16 1.09628 0.00440 0.02874 0.00000 0.02864 1.12492 D17 -0.70961 0.00301 0.10458 0.00000 0.10445 -0.60515 D18 3.07676 0.00362 0.01967 0.00000 0.01963 3.09639 D19 -1.61925 0.00002 -0.01863 0.00000 -0.01867 -1.63792 D20 2.85804 -0.00138 0.05721 0.00000 0.05714 2.91518 D21 0.36122 -0.00077 -0.02770 0.00000 -0.02768 0.33355 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17883 0.00050 0.00167 0.00000 0.00176 2.18058 D24 -2.08446 -0.00042 -0.00887 0.00000 -0.00870 -2.09316 D25 2.08446 0.00042 0.00887 0.00000 0.00870 2.09316 D26 -2.01990 0.00093 0.01054 0.00000 0.01046 -2.00944 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17883 -0.00050 -0.00167 0.00000 -0.00176 -2.18058 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01990 -0.00093 -0.01054 0.00000 -0.01046 2.00944 D31 -1.09628 -0.00440 -0.02874 0.00000 -0.02864 -1.12493 D32 1.61925 -0.00002 0.01863 0.00000 0.01867 1.63792 D33 -3.07676 -0.00362 -0.01967 0.00000 -0.01963 -3.09639 D34 -0.36122 0.00077 0.02771 0.00000 0.02768 -0.33355 D35 0.70961 -0.00301 -0.10458 0.00000 -0.10445 0.60515 D36 -2.85804 0.00138 -0.05721 0.00000 -0.05714 -2.91519 D37 1.05876 -0.00022 0.05722 0.00000 0.05724 1.11600 D38 3.01401 -0.00193 0.06412 0.00000 0.06406 3.07807 D39 -0.62398 0.00813 0.03905 0.00000 0.03909 -0.58489 D40 -1.65522 -0.00336 0.00850 0.00000 0.00855 -1.64668 D41 0.30003 -0.00507 0.01539 0.00000 0.01537 0.31540 D42 2.94523 0.00500 -0.00968 0.00000 -0.00960 2.93562 Item Value Threshold Converged? Maximum Force 0.046684 0.000015 NO RMS Force 0.010250 0.000010 NO Maximum Displacement 0.311778 0.000060 NO RMS Displacement 0.090114 0.000040 NO Predicted change in Energy=-3.400959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116483 -1.216397 0.175950 2 6 0 -1.430398 -0.002492 -0.415206 3 6 0 -1.089424 1.217587 0.177451 4 6 0 1.089425 1.217586 0.177452 5 6 0 1.430398 -0.002493 -0.415206 6 6 0 1.116483 -1.216398 0.175949 7 1 0 -1.116838 -1.291878 1.260581 8 1 0 -1.344463 -2.145432 -0.341862 9 1 0 -1.615482 -0.001856 -1.490830 10 1 0 -1.109138 1.293837 1.262159 11 1 0 -1.317183 2.146702 -0.340825 12 1 0 1.317185 2.146702 -0.340824 13 1 0 1.109139 1.293836 1.262159 14 1 0 1.615482 -0.001857 -1.490831 15 1 0 1.344461 -2.145433 -0.341863 16 1 0 1.116838 -1.291879 1.260581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386208 0.000000 3 C 2.434135 1.398606 0.000000 4 C 3.284860 2.861703 2.178849 0.000000 5 C 2.882644 2.860796 2.861703 1.398606 0.000000 6 C 2.232966 2.882643 3.284861 2.434135 1.386208 7 H 1.087255 2.137545 2.733374 3.512574 3.310467 8 H 1.087754 2.145916 3.412423 4.183705 3.506768 9 H 2.121854 1.091432 2.132356 3.403928 3.230225 10 H 2.735175 2.144115 1.087563 2.452771 3.308061 11 H 3.408486 2.153459 1.087998 2.631279 3.489094 12 H 4.183328 3.489094 2.631279 1.087998 2.153459 13 H 3.526261 3.308061 2.452771 1.087563 2.144115 14 H 3.422996 3.230225 3.403928 2.132356 1.091432 15 H 2.680949 3.506768 4.183705 3.412423 2.145916 16 H 2.483918 3.310467 3.512575 2.733374 2.137545 6 7 8 9 10 6 C 0.000000 7 H 2.483918 0.000000 8 H 2.680949 1.829806 0.000000 9 H 3.422995 3.079459 2.447141 0.000000 10 H 3.526262 2.585727 3.802214 3.084502 0.000000 11 H 4.183328 3.798483 4.292221 2.455157 1.827626 12 H 3.408486 4.506972 5.050424 3.813050 3.030508 13 H 2.735175 3.411875 4.519027 4.084278 2.218277 14 H 2.121854 4.086563 3.830969 3.230964 4.084278 15 H 1.087754 3.058493 2.688924 3.830968 4.519028 16 H 1.087255 2.233676 3.058492 4.086563 3.411877 11 12 13 14 15 11 H 0.000000 12 H 2.634368 0.000000 13 H 3.030508 1.827626 0.000000 14 H 3.813049 2.455157 3.084502 0.000000 15 H 5.050424 4.292221 3.802214 2.447141 0.000000 16 H 4.506973 3.798483 2.585727 3.079459 1.829806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116483 -1.215907 0.178326 2 6 0 -1.430398 -0.002702 -0.414264 3 6 0 -1.089425 1.218077 0.176952 4 6 0 1.089424 1.218077 0.176952 5 6 0 1.430398 -0.002701 -0.414264 6 6 0 1.116483 -1.215907 0.178325 7 1 0 -1.116838 -1.290107 1.263046 8 1 0 -1.344462 -2.145554 -0.338388 9 1 0 -1.615482 -0.003337 -1.489888 10 1 0 -1.109139 1.295609 1.261568 11 1 0 -1.317185 2.146579 -0.342422 12 1 0 1.317184 2.146580 -0.342421 13 1 0 1.109138 1.295608 1.261569 14 1 0 1.615482 -0.003336 -1.489888 15 1 0 1.344463 -2.145553 -0.338389 16 1 0 1.116839 -1.290107 1.263045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4570439 3.5616858 2.2837113 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2365873943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000559 0.000000 0.000000 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008274 0.000000 0.000000 Ang= -0.95 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543211333 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003672591 -0.002385842 0.000419009 2 6 0.000550015 0.001157344 -0.000149598 3 6 0.003222331 0.001282396 -0.000504877 4 6 -0.003222332 0.001282398 -0.000504887 5 6 -0.000550014 0.001157345 -0.000149594 6 6 0.003672590 -0.002385843 0.000419010 7 1 0.000662901 -0.000065607 -0.000347637 8 1 0.000592924 0.000247688 0.000297056 9 1 -0.000102384 0.000188242 0.000303360 10 1 -0.000672220 0.000006086 -0.000455320 11 1 0.000008774 -0.000430308 0.000438008 12 1 -0.000008774 -0.000430313 0.000438007 13 1 0.000672220 0.000006090 -0.000455318 14 1 0.000102384 0.000188241 0.000303360 15 1 -0.000592924 0.000247685 0.000297059 16 1 -0.000662901 -0.000065602 -0.000347638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672591 RMS 0.001216946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388305 RMS 0.000577503 Search for a local minimum. Step number 7 out of a maximum of 98 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 4 6 5 7 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04232 0.00012 0.00660 0.01515 0.02443 Eigenvalues --- 0.02746 0.04351 0.04572 0.04872 0.05178 Eigenvalues --- 0.05458 0.06472 0.06560 0.06691 0.06885 Eigenvalues --- 0.07065 0.07642 0.07923 0.08224 0.08363 Eigenvalues --- 0.08897 0.09828 0.11256 0.14925 0.14985 Eigenvalues --- 0.15985 0.17230 0.19324 0.22669 0.35883 Eigenvalues --- 0.36145 0.36514 0.36526 0.36527 0.36528 Eigenvalues --- 0.36614 0.36614 0.36615 0.38719 0.43765 Eigenvalues --- 0.44664 0.46317 RFO step: Lambda=-4.25757972D-02 EMin=-4.23150776D-02 I= 1 Eig= -4.23D-02 Dot1= 2.00D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.00D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.95D-04. Quartic linear search produced a step of -0.00622. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04460532 RMS(Int)= 0.01862222 Iteration 2 RMS(Cart)= 0.02547893 RMS(Int)= 0.00123852 Iteration 3 RMS(Cart)= 0.00021497 RMS(Int)= 0.00123274 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61955 0.00195 0.00005 -0.01015 -0.01007 2.60948 R2 4.21969 0.00180 -0.00018 0.25146 0.25145 4.47114 R3 2.05461 -0.00034 -0.00001 0.02432 0.02431 2.07892 R4 2.05556 -0.00048 -0.00002 0.03709 0.03708 2.09263 R5 2.64298 0.00057 -0.00004 0.14543 0.14534 2.78832 R6 2.06251 -0.00028 -0.00001 0.01701 0.01700 2.07951 R7 4.11743 -0.00239 -0.00001 -0.37559 -0.37577 3.74166 R8 2.05520 -0.00044 -0.00001 0.02643 0.02642 2.08162 R9 2.05602 -0.00058 -0.00002 0.03841 0.03839 2.09441 R10 2.64298 0.00057 -0.00004 0.14543 0.14534 2.78832 R11 2.05602 -0.00058 -0.00002 0.03841 0.03839 2.09441 R12 2.05520 -0.00044 -0.00001 0.02643 0.02642 2.08162 R13 2.61955 0.00195 0.00005 -0.01015 -0.01007 2.60948 R14 2.06251 -0.00028 -0.00001 0.01701 0.01700 2.07951 R15 2.05556 -0.00048 -0.00002 0.03709 0.03708 2.09263 R16 2.05461 -0.00034 -0.00001 0.02432 0.02431 2.07892 A1 1.79923 -0.00082 -0.00001 -0.05921 -0.05783 1.74140 A2 2.07847 0.00020 0.00000 0.02545 0.02035 2.09882 A3 2.09146 0.00037 0.00000 0.04275 0.03990 2.13135 A4 1.57112 -0.00025 0.00001 -0.06478 -0.06457 1.50655 A5 1.78195 0.00012 0.00001 -0.01623 -0.01492 1.76703 A6 1.99932 -0.00010 -0.00001 0.00060 -0.00255 1.99677 A7 2.12704 0.00126 0.00006 -0.01011 -0.01033 2.11671 A8 2.04788 -0.00039 -0.00002 0.02036 0.02041 2.06829 A9 2.04704 -0.00079 -0.00002 -0.00024 -0.00048 2.04656 A10 1.81707 0.00012 -0.00004 0.04864 0.04763 1.86471 A11 2.07074 -0.00021 0.00002 -0.03007 -0.03218 2.03856 A12 2.08526 0.00005 0.00001 0.00321 0.00304 2.08830 A13 1.58892 0.00048 -0.00002 0.04790 0.04903 1.63795 A14 1.78169 -0.00011 0.00001 -0.02471 -0.02437 1.75733 A15 1.99483 -0.00010 0.00000 -0.01300 -0.01343 1.98140 A16 1.81707 0.00012 -0.00004 0.04864 0.04763 1.86471 A17 1.78169 -0.00011 0.00001 -0.02471 -0.02437 1.75733 A18 1.58892 0.00048 -0.00002 0.04790 0.04903 1.63795 A19 2.08526 0.00005 0.00001 0.00321 0.00304 2.08830 A20 2.07074 -0.00021 0.00002 -0.03007 -0.03218 2.03856 A21 1.99483 -0.00010 0.00000 -0.01300 -0.01343 1.98140 A22 2.12704 0.00126 0.00006 -0.01011 -0.01033 2.11671 A23 2.04704 -0.00079 -0.00002 -0.00024 -0.00048 2.04656 A24 2.04788 -0.00039 -0.00002 0.02036 0.02041 2.06829 A25 1.79923 -0.00082 -0.00001 -0.05921 -0.05783 1.74140 A26 1.78195 0.00012 0.00001 -0.01623 -0.01492 1.76703 A27 1.57112 -0.00025 0.00001 -0.06478 -0.06457 1.50655 A28 2.09146 0.00037 0.00000 0.04275 0.03990 2.13135 A29 2.07847 0.00020 0.00000 0.02545 0.02035 2.09882 A30 1.99932 -0.00010 -0.00001 0.00060 -0.00255 1.99677 D1 -1.11600 0.00020 -0.00003 0.01008 0.01042 -1.10558 D2 1.64668 0.00024 0.00000 0.04004 0.04044 1.68711 D3 0.58489 -0.00051 -0.00002 -0.09388 -0.09460 0.49029 D4 -2.93562 -0.00047 0.00000 -0.06392 -0.06459 -3.00021 D5 -3.07807 0.00046 -0.00003 0.05194 0.05292 -3.02515 D6 -0.31540 0.00050 -0.00001 0.08190 0.08294 -0.23246 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17993 -0.00012 0.00000 -0.01537 -0.01488 -2.19481 D9 2.09346 0.00003 0.00000 0.00100 0.00235 2.09581 D10 -2.09346 -0.00003 0.00000 -0.00100 -0.00235 -2.09581 D11 2.00980 -0.00015 0.00000 -0.01638 -0.01723 1.99257 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17993 0.00012 0.00000 0.01537 0.01488 2.19481 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00980 0.00015 0.00000 0.01638 0.01723 -1.99257 D16 1.12492 0.00025 0.00001 0.04407 0.04369 1.16861 D17 -0.60515 -0.00032 0.00005 -0.03150 -0.03060 -0.63576 D18 3.09639 0.00023 0.00001 0.04968 0.04936 -3.13743 D19 -1.63792 0.00013 -0.00001 0.00989 0.00969 -1.62823 D20 2.91518 -0.00044 0.00003 -0.06569 -0.06460 2.85059 D21 0.33355 0.00011 -0.00001 0.01550 0.01536 0.34891 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.18058 0.00006 0.00000 0.01357 0.01278 2.19336 D24 -2.09316 0.00006 -0.00001 0.00895 0.00738 -2.08578 D25 2.09316 -0.00006 0.00001 -0.00895 -0.00738 2.08578 D26 -2.00944 0.00000 0.00001 0.00462 0.00540 -2.00404 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.18058 -0.00006 0.00000 -0.01357 -0.01278 -2.19336 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00944 0.00000 -0.00001 -0.00462 -0.00540 2.00404 D31 -1.12493 -0.00025 -0.00001 -0.04407 -0.04369 -1.16861 D32 1.63792 -0.00013 0.00001 -0.00989 -0.00969 1.62823 D33 -3.09639 -0.00023 -0.00001 -0.04968 -0.04936 3.13743 D34 -0.33355 -0.00011 0.00001 -0.01550 -0.01536 -0.34891 D35 0.60515 0.00032 -0.00005 0.03150 0.03060 0.63575 D36 -2.91519 0.00044 -0.00003 0.06569 0.06460 -2.85059 D37 1.11600 -0.00020 0.00003 -0.01008 -0.01042 1.10558 D38 3.07807 -0.00046 0.00003 -0.05194 -0.05292 3.02515 D39 -0.58489 0.00051 0.00002 0.09388 0.09460 -0.49029 D40 -1.64668 -0.00024 0.00000 -0.04004 -0.04044 -1.68711 D41 0.31540 -0.00050 0.00001 -0.08190 -0.08294 0.23246 D42 2.93562 0.00047 0.00000 0.06392 0.06459 3.00021 Item Value Threshold Converged? Maximum Force 0.002388 0.000015 NO RMS Force 0.000578 0.000010 NO Maximum Displacement 0.229881 0.000060 NO RMS Displacement 0.060477 0.000040 NO Predicted change in Energy=-9.599502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183014 -1.235921 0.172596 2 6 0 -1.417455 -0.020543 -0.439548 3 6 0 -0.990000 1.246485 0.184205 4 6 0 0.990001 1.246484 0.184206 5 6 0 1.417455 -0.020543 -0.439549 6 6 0 1.183013 -1.235922 0.172595 7 1 0 -1.112382 -1.300041 1.268569 8 1 0 -1.398928 -2.199200 -0.329154 9 1 0 -1.617212 -0.007406 -1.521616 10 1 0 -1.063923 1.309664 1.281450 11 1 0 -1.195536 2.207033 -0.329083 12 1 0 1.195538 2.207032 -0.329082 13 1 0 1.063923 1.309662 1.281450 14 1 0 1.617212 -0.007407 -1.521616 15 1 0 1.398926 -2.199200 -0.329155 16 1 0 1.112382 -1.300042 1.268568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380879 0.000000 3 C 2.489925 1.475515 0.000000 4 C 3.299161 2.791106 1.980002 0.000000 5 C 2.935013 2.834910 2.791106 1.475515 0.000000 6 C 2.366027 2.935013 3.299161 2.489925 1.380879 7 H 1.100117 2.155887 2.770490 3.475723 3.309812 8 H 1.107374 2.181531 3.507634 4.224128 3.562407 9 H 2.137318 1.100430 2.208045 3.358516 3.221839 10 H 2.779162 2.203694 1.101545 2.329493 3.299776 11 H 3.479335 2.241326 1.108315 2.441862 3.435407 12 H 4.214631 3.435408 2.441863 1.108315 2.241326 13 H 3.571873 3.299776 2.329493 1.101545 2.203694 14 H 3.495836 3.221840 3.358516 2.208045 1.100430 15 H 2.801084 3.562406 4.224127 3.507634 2.181531 16 H 2.544427 3.309812 3.475723 2.770490 2.155887 6 7 8 9 10 6 C 0.000000 7 H 2.544427 0.000000 8 H 2.801084 1.855617 0.000000 9 H 3.495835 3.116230 2.504710 0.000000 10 H 3.571874 2.610186 3.875357 3.146105 0.000000 11 H 4.214631 3.854734 4.410924 2.550233 1.848353 12 H 3.479335 4.492053 5.113329 3.773253 2.916204 13 H 2.779162 3.398090 4.579497 4.096381 2.127846 14 H 2.137318 4.111779 3.914464 3.234425 4.096381 15 H 1.107374 3.109322 2.797854 3.914462 4.579498 16 H 1.100117 2.224764 3.109321 4.111778 3.398092 11 12 13 14 15 11 H 0.000000 12 H 2.391074 0.000000 13 H 2.916204 1.848353 0.000000 14 H 3.773252 2.550233 3.146105 0.000000 15 H 5.113328 4.410924 3.875357 2.504710 0.000000 16 H 4.492054 3.854734 2.610186 3.116230 1.855617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183014 -1.232326 0.187716 2 6 0 -1.417455 -0.021765 -0.433900 3 6 0 -0.990000 1.250095 0.179941 4 6 0 0.990001 1.250094 0.179942 5 6 0 1.417455 -0.021765 -0.433899 6 6 0 1.183013 -1.232327 0.187716 7 1 0 -1.112382 -1.287886 1.284157 8 1 0 -1.398928 -2.199493 -0.306496 9 1 0 -1.617212 -0.017078 -1.516037 10 1 0 -1.063923 1.321840 1.276659 11 1 0 -1.195536 2.206605 -0.340832 12 1 0 1.195538 2.206605 -0.340831 13 1 0 1.063923 1.321838 1.276660 14 1 0 1.617213 -0.017079 -1.516037 15 1 0 1.398926 -2.199494 -0.306497 16 1 0 1.112382 -1.287887 1.284157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2758257 3.6097664 2.2703487 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2129233422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003105 0.000000 0.000000 Ang= 0.36 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.544345171 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0122 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023346941 0.007467447 -0.004669526 2 6 0.002428483 0.004316301 0.015511023 3 6 0.022193609 -0.012225363 -0.008299560 4 6 -0.022193602 -0.012225361 -0.008299610 5 6 -0.002428487 0.004316317 0.015511067 6 6 0.023346964 0.007467432 -0.004669552 7 1 0.001286784 0.001337273 -0.009394384 8 1 0.002361288 0.012889197 0.004026225 9 1 0.002086212 0.000218453 0.006918517 10 1 -0.007264994 -0.000404275 -0.009836282 11 1 -0.003957493 -0.013599013 0.005743994 12 1 0.003957454 -0.013599032 0.005743994 13 1 0.007265008 -0.000404284 -0.009836269 14 1 -0.002086217 0.000218436 0.006918509 15 1 -0.002361269 0.012889191 0.004026243 16 1 -0.001286799 0.001337282 -0.009394389 ------------------------------------------------------------------- Cartesian Forces: Max 0.023346964 RMS 0.009818845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027802496 RMS 0.007313056 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.077 exceeds DXMaxT= 0.300 scaled by 0.557 Quartic linear search produced a step of 1.11425. Iteration 1 RMS(Cart)= 0.04606970 RMS(Int)= 0.02366372 Iteration 2 RMS(Cart)= 0.03239918 RMS(Int)= 0.00276323 Iteration 3 RMS(Cart)= 0.00035356 RMS(Int)= 0.00275586 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00275586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60948 -0.02429 -0.01122 0.00000 -0.01122 2.59826 R2 4.47114 0.01533 0.28018 0.00000 0.28016 4.75130 R3 2.07892 -0.00935 0.02708 0.00000 0.02708 2.10600 R4 2.09263 -0.01350 0.04131 0.00000 0.04131 2.13394 R5 2.78832 -0.02780 0.16194 0.00000 0.16195 2.95026 R6 2.07951 -0.00718 0.01895 0.00000 0.01895 2.09846 R7 3.74166 -0.01112 -0.41870 0.00000 -0.41868 3.32298 R8 2.08162 -0.00933 0.02944 0.00000 0.02944 2.11106 R9 2.09441 -0.01371 0.04278 0.00000 0.04278 2.13719 R10 2.78832 -0.02780 0.16194 0.00000 0.16195 2.95026 R11 2.09441 -0.01371 0.04278 0.00000 0.04278 2.13719 R12 2.08162 -0.00933 0.02944 0.00000 0.02944 2.11106 R13 2.60948 -0.02429 -0.01122 0.00000 -0.01122 2.59826 R14 2.07951 -0.00718 0.01895 0.00000 0.01895 2.09846 R15 2.09263 -0.01350 0.04131 0.00000 0.04131 2.13394 R16 2.07892 -0.00935 0.02708 0.00000 0.02708 2.10600 A1 1.74140 -0.00250 -0.06444 0.00000 -0.06143 1.67997 A2 2.09882 0.00050 0.02268 0.00000 0.01103 2.10986 A3 2.13135 -0.00105 0.04446 0.00000 0.03804 2.16939 A4 1.50655 -0.00149 -0.07195 0.00000 -0.07187 1.43468 A5 1.76703 0.00268 -0.01662 0.00000 -0.01348 1.75355 A6 1.99677 0.00111 -0.00284 0.00000 -0.00944 1.98734 A7 2.11671 -0.00071 -0.01151 0.00000 -0.01193 2.10478 A8 2.06829 0.00076 0.02275 0.00000 0.02287 2.09117 A9 2.04656 -0.00043 -0.00053 0.00000 -0.00121 2.04536 A10 1.86471 0.00401 0.05308 0.00000 0.05090 1.91561 A11 2.03856 -0.00236 -0.03585 0.00000 -0.04057 1.99800 A12 2.08830 -0.00423 0.00338 0.00000 0.00292 2.09122 A13 1.63795 0.00429 0.05463 0.00000 0.05723 1.69518 A14 1.75733 0.00237 -0.02715 0.00000 -0.02652 1.73081 A15 1.98140 0.00028 -0.01496 0.00000 -0.01596 1.96544 A16 1.86471 0.00401 0.05308 0.00000 0.05090 1.91561 A17 1.75733 0.00237 -0.02715 0.00000 -0.02652 1.73081 A18 1.63795 0.00429 0.05463 0.00000 0.05723 1.69518 A19 2.08830 -0.00423 0.00338 0.00000 0.00292 2.09122 A20 2.03856 -0.00236 -0.03585 0.00000 -0.04057 1.99800 A21 1.98140 0.00028 -0.01496 0.00000 -0.01596 1.96544 A22 2.11671 -0.00071 -0.01151 0.00000 -0.01193 2.10478 A23 2.04656 -0.00043 -0.00053 0.00000 -0.00121 2.04536 A24 2.06829 0.00076 0.02275 0.00000 0.02287 2.09117 A25 1.74140 -0.00250 -0.06444 0.00000 -0.06143 1.67997 A26 1.76703 0.00268 -0.01662 0.00000 -0.01348 1.75355 A27 1.50655 -0.00149 -0.07195 0.00000 -0.07187 1.43468 A28 2.13135 -0.00105 0.04446 0.00000 0.03804 2.16939 A29 2.09882 0.00050 0.02268 0.00000 0.01103 2.10986 A30 1.99677 0.00111 -0.00284 0.00000 -0.00944 1.98734 D1 -1.10558 0.00283 0.01161 0.00000 0.01261 -1.09297 D2 1.68711 0.00153 0.04506 0.00000 0.04610 1.73321 D3 0.49029 -0.00029 -0.10541 0.00000 -0.10610 0.38419 D4 -3.00021 -0.00159 -0.07197 0.00000 -0.07261 -3.07282 D5 -3.02515 0.00174 0.05897 0.00000 0.06081 -2.96434 D6 -0.23246 0.00044 0.09241 0.00000 0.09430 -0.13816 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.19481 0.00110 -0.01658 0.00000 -0.01539 -2.21019 D9 2.09581 0.00021 0.00262 0.00000 0.00577 2.10159 D10 -2.09581 -0.00021 -0.00262 0.00000 -0.00577 -2.10158 D11 1.99257 0.00090 -0.01920 0.00000 -0.02116 1.97141 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.19481 -0.00110 0.01658 0.00000 0.01539 2.21020 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.99257 -0.00090 0.01920 0.00000 0.02116 -1.97140 D16 1.16861 0.00053 0.04868 0.00000 0.04796 1.21658 D17 -0.63576 -0.00598 -0.03410 0.00000 -0.03192 -0.66767 D18 -3.13743 0.00415 0.05500 0.00000 0.05420 -3.08323 D19 -1.62823 0.00159 0.01080 0.00000 0.01062 -1.61761 D20 2.85059 -0.00492 -0.07198 0.00000 -0.06926 2.78132 D21 0.34891 0.00521 0.01712 0.00000 0.01686 0.36576 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.19336 -0.00181 0.01424 0.00000 0.01240 2.20576 D24 -2.08578 -0.00012 0.00823 0.00000 0.00453 -2.08125 D25 2.08578 0.00012 -0.00823 0.00000 -0.00453 2.08125 D26 -2.00404 -0.00169 0.00601 0.00000 0.00787 -1.99617 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.19336 0.00181 -0.01424 0.00000 -0.01240 -2.20576 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00404 0.00169 -0.00601 0.00000 -0.00787 1.99617 D31 -1.16861 -0.00053 -0.04868 0.00000 -0.04796 -1.21658 D32 1.62823 -0.00159 -0.01080 0.00000 -0.01062 1.61761 D33 3.13743 -0.00415 -0.05500 0.00000 -0.05420 3.08323 D34 -0.34891 -0.00521 -0.01712 0.00000 -0.01686 -0.36576 D35 0.63575 0.00598 0.03410 0.00000 0.03192 0.66767 D36 -2.85059 0.00492 0.07198 0.00000 0.06926 -2.78132 D37 1.10558 -0.00283 -0.01161 0.00000 -0.01261 1.09297 D38 3.02515 -0.00174 -0.05897 0.00000 -0.06081 2.96434 D39 -0.49029 0.00029 0.10541 0.00000 0.10610 -0.38419 D40 -1.68711 -0.00153 -0.04506 0.00000 -0.04610 -1.73321 D41 0.23246 -0.00044 -0.09241 0.00000 -0.09430 0.13816 D42 3.00021 0.00159 0.07197 0.00000 0.07261 3.07282 Item Value Threshold Converged? Maximum Force 0.027802 0.000015 NO RMS Force 0.007313 0.000010 NO Maximum Displacement 0.257231 0.000060 NO RMS Displacement 0.065804 0.000040 NO Predicted change in Energy=-2.800329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257141 -1.251659 0.169383 2 6 0 -1.406947 -0.041452 -0.465770 3 6 0 -0.879222 1.272139 0.192539 4 6 0 0.879223 1.272138 0.192540 5 6 0 1.406947 -0.041452 -0.465770 6 6 0 1.257140 -1.251660 0.169383 7 1 0 -1.105914 -1.304057 1.272281 8 1 0 -1.462367 -2.252466 -0.311697 9 1 0 -1.621970 -0.012359 -1.554820 10 1 0 -1.017817 1.322982 1.299867 11 1 0 -1.059415 2.266942 -0.314365 12 1 0 1.059417 2.266941 -0.314364 13 1 0 1.017817 1.322981 1.299868 14 1 0 1.621970 -0.012359 -1.554820 15 1 0 1.462365 -2.252466 -0.311699 16 1 0 1.105914 -1.304059 1.272280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374941 0.000000 3 C 2.552041 1.561213 0.000000 4 C 3.306681 2.717621 1.758444 0.000000 5 C 2.994226 2.813895 2.717621 1.561213 0.000000 6 C 2.514281 2.994225 3.306680 2.552041 1.374941 7 H 1.114449 2.169243 2.802502 3.426863 3.305974 8 H 1.129235 2.217068 3.607929 4.261470 3.625643 9 H 2.154493 1.110455 2.292351 3.310463 3.218885 10 H 2.822064 2.265078 1.117125 2.197161 3.295245 11 H 3.557198 2.339312 1.130953 2.237164 3.381501 12 H 4.240401 3.381502 2.237165 1.130953 2.339312 13 H 3.616932 3.295244 2.197161 1.117125 2.265078 14 H 3.577433 3.218885 3.310462 2.292351 1.110455 15 H 2.937477 3.625642 4.261470 3.607929 2.217068 16 H 2.608286 3.305974 3.426864 2.802502 2.169243 6 7 8 9 10 6 C 0.000000 7 H 2.608286 0.000000 8 H 2.937477 1.880299 0.000000 9 H 3.577432 3.150761 2.566886 0.000000 10 H 3.616933 2.628661 3.946973 3.208952 0.000000 11 H 4.240400 3.907895 4.537336 2.655261 1.870438 12 H 3.557198 4.467453 5.175369 3.731458 2.794943 13 H 2.822064 3.378213 4.640288 4.111065 2.035634 14 H 2.154493 4.135497 4.009560 3.243941 4.111065 15 H 1.129235 3.162994 2.924732 4.009558 4.640289 16 H 1.114449 2.211828 3.162993 4.135497 3.378215 11 12 13 14 15 11 H 0.000000 12 H 2.118832 0.000000 13 H 2.794942 1.870437 0.000000 14 H 3.731456 2.655260 3.208952 0.000000 15 H 5.175368 4.537336 3.946973 2.566886 0.000000 16 H 4.467453 3.907895 2.628661 3.150761 1.880299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257144 -1.244237 0.198343 2 6 0 -1.406947 -0.043795 -0.455080 3 6 0 -0.879219 1.279621 0.183245 4 6 0 0.879225 1.279617 0.183246 5 6 0 1.406947 -0.043801 -0.455079 6 6 0 1.257138 -1.244242 0.198343 7 1 0 -1.105917 -1.279913 1.301908 8 1 0 -1.462372 -2.252220 -0.267514 9 1 0 -1.621970 -0.031211 -1.544445 10 1 0 -1.017815 1.347242 1.289675 11 1 0 -1.059410 2.266628 -0.338679 12 1 0 1.059422 2.266623 -0.338677 13 1 0 1.017820 1.347237 1.289676 14 1 0 1.621970 -0.031218 -1.544445 15 1 0 1.462361 -2.252226 -0.267515 16 1 0 1.105911 -1.279919 1.301908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1186430 3.6336583 2.2515209 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6147257108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003440 0.000000 0.000001 Ang= 0.39 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.541864485 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0136 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028211207 0.010091689 -0.005729037 2 6 0.004966406 0.006627111 0.022489350 3 6 0.024972499 -0.017738007 -0.010549933 4 6 -0.024972478 -0.017738023 -0.010549984 5 6 -0.004966395 0.006627135 0.022489427 6 6 0.028211241 0.010091676 -0.005729086 7 1 -0.000890300 0.002097059 -0.018200542 8 1 0.002808270 0.025364119 0.007162769 9 1 0.003406956 -0.000056298 0.013801217 10 1 -0.013453615 -0.000080600 -0.019329995 11 1 -0.012990199 -0.026305022 0.010356163 12 1 0.012990093 -0.026305060 0.010356169 13 1 0.013453662 -0.000080624 -0.019329969 14 1 -0.003406967 -0.000056335 0.013801200 15 1 -0.002808234 0.025364108 0.007162805 16 1 0.000890268 0.002097074 -0.018200555 ------------------------------------------------------------------- Cartesian Forces: Max 0.028211241 RMS 0.014885852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046459151 RMS 0.012817542 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78859. Iteration 1 RMS(Cart)= 0.03962386 RMS(Int)= 0.01347949 Iteration 2 RMS(Cart)= 0.01890558 RMS(Int)= 0.00023984 Iteration 3 RMS(Cart)= 0.00009647 RMS(Int)= 0.00023458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59826 -0.04136 0.00885 0.00000 0.00885 2.60711 R2 4.75130 0.02119 -0.22093 0.00000 -0.22094 4.53036 R3 2.10600 -0.01824 -0.02136 0.00000 -0.02136 2.08465 R4 2.13394 -0.02604 -0.03258 0.00000 -0.03258 2.10137 R5 2.95026 -0.04646 -0.12771 0.00000 -0.12770 2.82256 R6 2.09846 -0.01420 -0.01494 0.00000 -0.01494 2.08352 R7 3.32298 -0.00180 0.33017 0.00000 0.33018 3.65316 R8 2.11106 -0.01749 -0.02322 0.00000 -0.02322 2.08784 R9 2.13719 -0.02571 -0.03374 0.00000 -0.03374 2.10346 R10 2.95026 -0.04646 -0.12771 0.00000 -0.12770 2.82256 R11 2.13719 -0.02571 -0.03374 0.00000 -0.03374 2.10346 R12 2.11106 -0.01749 -0.02322 0.00000 -0.02322 2.08784 R13 2.59826 -0.04136 0.00885 0.00000 0.00885 2.60711 R14 2.09846 -0.01420 -0.01494 0.00000 -0.01494 2.08352 R15 2.13394 -0.02604 -0.03258 0.00000 -0.03258 2.10137 R16 2.10600 -0.01824 -0.02136 0.00000 -0.02136 2.08465 A1 1.67997 -0.00322 0.04844 0.00000 0.04820 1.72817 A2 2.10986 0.00062 -0.00870 0.00000 -0.00771 2.10215 A3 2.16939 -0.00273 -0.02999 0.00000 -0.02947 2.13992 A4 1.43468 -0.00164 0.05667 0.00000 0.05674 1.49142 A5 1.75355 0.00470 0.01063 0.00000 0.01039 1.76394 A6 1.98734 0.00226 0.00744 0.00000 0.00799 1.99532 A7 2.10478 -0.00072 0.00941 0.00000 0.00945 2.11423 A8 2.09117 0.00100 -0.01804 0.00000 -0.01806 2.07311 A9 2.04536 -0.00057 0.00095 0.00000 0.00101 2.04637 A10 1.91561 0.00518 -0.04014 0.00000 -0.03996 1.87565 A11 1.99800 -0.00534 0.03199 0.00000 0.03241 2.03041 A12 2.09122 -0.01071 -0.00230 0.00000 -0.00226 2.08896 A13 1.69518 0.00955 -0.04513 0.00000 -0.04538 1.64980 A14 1.73081 0.00962 0.02091 0.00000 0.02087 1.75167 A15 1.96544 -0.00009 0.01259 0.00000 0.01267 1.97811 A16 1.91561 0.00518 -0.04014 0.00000 -0.03996 1.87565 A17 1.73081 0.00962 0.02091 0.00000 0.02087 1.75167 A18 1.69518 0.00955 -0.04513 0.00000 -0.04538 1.64980 A19 2.09122 -0.01071 -0.00230 0.00000 -0.00226 2.08896 A20 1.99800 -0.00534 0.03199 0.00000 0.03241 2.03041 A21 1.96544 -0.00009 0.01259 0.00000 0.01267 1.97811 A22 2.10478 -0.00072 0.00941 0.00000 0.00945 2.11423 A23 2.04536 -0.00057 0.00095 0.00000 0.00101 2.04637 A24 2.09117 0.00100 -0.01804 0.00000 -0.01806 2.07311 A25 1.67997 -0.00322 0.04844 0.00000 0.04820 1.72817 A26 1.75355 0.00470 0.01063 0.00000 0.01039 1.76394 A27 1.43468 -0.00164 0.05667 0.00000 0.05674 1.49142 A28 2.16939 -0.00273 -0.02999 0.00000 -0.02947 2.13992 A29 2.10986 0.00062 -0.00870 0.00000 -0.00771 2.10215 A30 1.98734 0.00226 0.00744 0.00000 0.00799 1.99532 D1 -1.09297 0.00378 -0.00994 0.00000 -0.01003 -1.10300 D2 1.73321 0.00259 -0.03635 0.00000 -0.03645 1.69676 D3 0.38419 0.00000 0.08367 0.00000 0.08375 0.46793 D4 -3.07282 -0.00119 0.05726 0.00000 0.05732 -3.01549 D5 -2.96434 0.00119 -0.04795 0.00000 -0.04813 -3.01246 D6 -0.13816 0.00000 -0.07436 0.00000 -0.07455 -0.21271 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.21019 0.00260 0.01213 0.00000 0.01204 -2.19816 D9 2.10159 0.00085 -0.00455 0.00000 -0.00484 2.09675 D10 -2.10158 -0.00085 0.00455 0.00000 0.00484 -2.09675 D11 1.97141 0.00174 0.01669 0.00000 0.01687 1.98828 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.21020 -0.00260 -0.01213 0.00000 -0.01204 2.19816 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97140 -0.00174 -0.01669 0.00000 -0.01687 -1.98828 D16 1.21658 0.00069 -0.03782 0.00000 -0.03778 1.17879 D17 -0.66767 -0.01121 0.02517 0.00000 0.02498 -0.64269 D18 -3.08323 0.01055 -0.04274 0.00000 -0.04268 -3.12592 D19 -1.61761 0.00157 -0.00837 0.00000 -0.00838 -1.62599 D20 2.78132 -0.01034 0.05462 0.00000 0.05439 2.83572 D21 0.36576 0.01143 -0.01329 0.00000 -0.01327 0.35249 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.20576 -0.00458 -0.00978 0.00000 -0.00962 2.19615 D24 -2.08125 -0.00042 -0.00357 0.00000 -0.00325 -2.08450 D25 2.08125 0.00042 0.00357 0.00000 0.00325 2.08450 D26 -1.99617 -0.00417 -0.00621 0.00000 -0.00636 -2.00254 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.20576 0.00458 0.00978 0.00000 0.00962 -2.19615 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99617 0.00417 0.00621 0.00000 0.00636 2.00254 D31 -1.21658 -0.00069 0.03782 0.00000 0.03778 -1.17879 D32 1.61761 -0.00157 0.00837 0.00000 0.00838 1.62599 D33 3.08323 -0.01055 0.04274 0.00000 0.04268 3.12592 D34 -0.36576 -0.01143 0.01329 0.00000 0.01328 -0.35249 D35 0.66767 0.01121 -0.02517 0.00000 -0.02498 0.64269 D36 -2.78132 0.01034 -0.05462 0.00000 -0.05439 -2.83572 D37 1.09297 -0.00378 0.00994 0.00000 0.01003 1.10300 D38 2.96434 -0.00119 0.04795 0.00000 0.04813 3.01246 D39 -0.38419 0.00000 -0.08367 0.00000 -0.08375 -0.46793 D40 -1.73321 -0.00259 0.03635 0.00000 0.03645 -1.69676 D41 0.13816 0.00000 0.07436 0.00000 0.07455 0.21271 D42 3.07282 0.00119 -0.05726 0.00000 -0.05732 3.01549 Item Value Threshold Converged? Maximum Force 0.046459 0.000015 NO RMS Force 0.012818 0.000010 NO Maximum Displacement 0.202968 0.000060 NO RMS Displacement 0.051773 0.000040 NO Predicted change in Energy=-1.339810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198683 -1.239766 0.171862 2 6 0 -1.414902 -0.024908 -0.445171 3 6 0 -0.966583 1.252475 0.185894 4 6 0 0.966584 1.252475 0.185895 5 6 0 1.414902 -0.024909 -0.445171 6 6 0 1.198682 -1.239767 0.171861 7 1 0 -1.111207 -1.301315 1.269812 8 1 0 -1.412128 -2.211024 -0.325766 9 1 0 -1.617998 -0.008577 -1.528730 10 1 0 -1.053782 1.312852 1.285631 11 1 0 -1.166821 2.220332 -0.326114 12 1 0 1.166823 2.220332 -0.326112 13 1 0 1.053782 1.312850 1.285631 14 1 0 1.617998 -0.008577 -1.528730 15 1 0 1.412126 -2.211025 -0.325767 16 1 0 1.111207 -1.301316 1.269811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379623 0.000000 3 C 2.503065 1.493634 0.000000 4 C 3.301490 2.775144 1.933166 0.000000 5 C 2.947445 2.829805 2.775144 1.493634 0.000000 6 C 2.397365 2.947445 3.301491 2.503065 1.379623 7 H 1.103147 2.159308 2.778064 3.466112 3.309321 8 H 1.111995 2.189376 3.529325 4.232716 3.575675 9 H 2.140950 1.102549 2.225878 3.348172 3.220691 10 H 2.788788 2.217134 1.104839 2.301074 3.298436 11 H 3.495894 2.262040 1.113101 2.397981 3.423533 12 H 4.220885 3.423534 2.397982 1.113101 2.262040 13 H 3.581890 3.298436 2.301074 1.104839 2.217135 14 H 3.513052 3.220691 3.348171 2.225878 1.102549 15 H 2.829717 3.575675 4.232716 3.529325 2.189376 16 H 2.558294 3.309321 3.466112 2.778064 2.159308 6 7 8 9 10 6 C 0.000000 7 H 2.558294 0.000000 8 H 2.829717 1.861180 0.000000 9 H 3.513051 3.124075 2.517991 0.000000 10 H 3.581891 2.614845 3.891364 3.159927 0.000000 11 H 4.220885 3.866790 4.438141 2.572525 1.853110 12 H 3.495894 4.487581 5.127173 3.764246 2.890038 13 H 2.788788 3.394302 4.592930 4.099416 2.107565 14 H 2.140950 4.117228 3.934407 3.235996 4.099416 15 H 1.111995 3.121002 2.824253 3.934406 4.592931 16 H 1.103147 2.222414 3.121001 4.117228 3.394304 11 12 13 14 15 11 H 0.000000 12 H 2.333643 0.000000 13 H 2.890039 1.853110 0.000000 14 H 3.764245 2.572525 3.159927 0.000000 15 H 5.127172 4.438141 3.891364 2.517991 0.000000 16 H 4.487582 3.866791 2.614845 3.124075 1.861180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198683 -1.235391 0.189951 2 6 0 -1.414902 -0.026367 -0.438437 3 6 0 -0.966582 1.256872 0.180634 4 6 0 0.966584 1.256871 0.180635 5 6 0 1.414902 -0.026369 -0.438436 6 6 0 1.198682 -1.235393 0.189950 7 1 0 -1.111207 -1.286651 1.288429 8 1 0 -1.412128 -2.211269 -0.298556 9 1 0 -1.617998 -0.020188 -1.522101 10 1 0 -1.053782 1.327549 1.279757 11 1 0 -1.166820 2.219890 -0.340419 12 1 0 1.166823 2.219889 -0.340417 13 1 0 1.053783 1.327547 1.279758 14 1 0 1.617998 -0.020188 -1.522101 15 1 0 1.412125 -2.211270 -0.298557 16 1 0 1.111206 -1.286653 1.288428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2389560 3.6174415 2.2666902 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8159340460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 0.000000 0.000000 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002709 0.000000 -0.000001 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.544421018 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025871385 0.008849017 -0.005320702 2 6 0.002892234 0.004440168 0.017732235 3 6 0.025479690 -0.013854510 -0.009146946 4 6 -0.025479682 -0.013854509 -0.009147000 5 6 -0.002892236 0.004440188 0.017732287 6 6 0.025871412 0.008849000 -0.005320733 7 1 0.001087327 0.001555416 -0.011375259 8 1 0.002582592 0.015658808 0.004773673 9 1 0.002439896 0.000184135 0.008418541 10 1 -0.008715831 -0.000379030 -0.011922513 11 1 -0.005452004 -0.016453980 0.006840976 12 1 0.005451953 -0.016454002 0.006840977 13 1 0.008715851 -0.000379043 -0.011922497 14 1 -0.002439902 0.000184114 0.008418531 15 1 -0.002582570 0.015658800 0.004773695 16 1 -0.001087345 0.001555426 -0.011375264 ------------------------------------------------------------------- Cartesian Forces: Max 0.025871412 RMS 0.011352885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032396971 RMS 0.008665160 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00685 0.01514 0.02113 0.02420 Eigenvalues --- 0.03746 0.04087 0.04257 0.04616 0.05369 Eigenvalues --- 0.06017 0.06096 0.06499 0.06961 0.06968 Eigenvalues --- 0.07506 0.08103 0.08146 0.08596 0.09095 Eigenvalues --- 0.09499 0.10676 0.12430 0.15121 0.15141 Eigenvalues --- 0.15987 0.19298 0.21058 0.35808 0.36145 Eigenvalues --- 0.36505 0.36526 0.36527 0.36534 0.36614 Eigenvalues --- 0.36615 0.36618 0.38058 0.43593 0.46258 Eigenvalues --- 0.47700 1.73470 RFO step: Lambda=-8.52715958D-03 EMin= 6.50567169D-04 Quartic linear search produced a step of -0.00643. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03395798 RMS(Int)= 0.00078579 Iteration 2 RMS(Cart)= 0.00085721 RMS(Int)= 0.00030478 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00030478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 -0.02905 0.00002 -0.03118 -0.03118 2.57593 R2 4.53036 0.01734 -0.00038 0.19000 0.18950 4.71986 R3 2.08465 -0.01132 -0.00004 0.00975 0.00971 2.09436 R4 2.10137 -0.01631 -0.00006 0.01532 0.01526 2.11663 R5 2.82256 -0.03240 -0.00022 0.05614 0.05596 2.87852 R6 2.08352 -0.00872 -0.00003 0.00657 0.00655 2.09006 R7 3.65316 -0.01179 0.00057 -0.18172 -0.18103 3.47213 R8 2.08784 -0.01120 -0.00004 0.01070 0.01066 2.09851 R9 2.10346 -0.01647 -0.00006 0.01586 0.01580 2.11925 R10 2.82256 -0.03240 -0.00022 0.05614 0.05596 2.87852 R11 2.10346 -0.01647 -0.00006 0.01586 0.01580 2.11925 R12 2.08784 -0.01120 -0.00004 0.01070 0.01066 2.09851 R13 2.60711 -0.02905 0.00002 -0.03118 -0.03118 2.57593 R14 2.08352 -0.00872 -0.00003 0.00657 0.00655 2.09006 R15 2.10137 -0.01631 -0.00006 0.01532 0.01526 2.11663 R16 2.08465 -0.01132 -0.00004 0.00975 0.00971 2.09436 A1 1.72817 -0.00285 0.00009 -0.01953 -0.01904 1.70913 A2 2.10215 0.00053 -0.00002 0.01217 0.01126 2.11341 A3 2.13992 -0.00139 -0.00006 0.00931 0.00869 2.14861 A4 1.49142 -0.00164 0.00010 -0.03176 -0.03174 1.45967 A5 1.76394 0.00325 0.00002 -0.00858 -0.00838 1.75556 A6 1.99532 0.00137 0.00001 -0.00237 -0.00298 1.99234 A7 2.11423 -0.00088 0.00002 -0.02392 -0.02384 2.09039 A8 2.07311 0.00091 -0.00003 0.01364 0.01354 2.08666 A9 2.04637 -0.00043 0.00000 0.00422 0.00402 2.05039 A10 1.87565 0.00461 -0.00007 0.04228 0.04220 1.91785 A11 2.03041 -0.00297 0.00005 -0.01340 -0.01428 2.01612 A12 2.08896 -0.00544 0.00000 -0.00698 -0.00698 2.08198 A13 1.64980 0.00535 -0.00008 0.02134 0.02146 1.67126 A14 1.75167 0.00343 0.00004 -0.02228 -0.02226 1.72942 A15 1.97811 0.00027 0.00002 -0.00616 -0.00621 1.97190 A16 1.87565 0.00461 -0.00007 0.04228 0.04220 1.91785 A17 1.75167 0.00343 0.00004 -0.02228 -0.02226 1.72942 A18 1.64980 0.00535 -0.00008 0.02134 0.02146 1.67126 A19 2.08896 -0.00544 0.00000 -0.00698 -0.00698 2.08198 A20 2.03041 -0.00297 0.00005 -0.01340 -0.01428 2.01612 A21 1.97811 0.00027 0.00002 -0.00616 -0.00621 1.97190 A22 2.11423 -0.00088 0.00002 -0.02392 -0.02384 2.09039 A23 2.04637 -0.00043 0.00000 0.00422 0.00402 2.05039 A24 2.07311 0.00091 -0.00003 0.01364 0.01354 2.08666 A25 1.72817 -0.00285 0.00009 -0.01953 -0.01903 1.70913 A26 1.76394 0.00325 0.00002 -0.00858 -0.00838 1.75556 A27 1.49142 -0.00163 0.00010 -0.03176 -0.03174 1.45967 A28 2.13992 -0.00139 -0.00006 0.00931 0.00869 2.14861 A29 2.10215 0.00053 -0.00002 0.01217 0.01126 2.11341 A30 1.99532 0.00137 0.00001 -0.00237 -0.00298 1.99234 D1 -1.10300 0.00325 -0.00002 0.02712 0.02747 -1.07553 D2 1.69676 0.00184 -0.00006 0.00788 0.00813 1.70489 D3 0.46793 -0.00025 0.00014 -0.01961 -0.01947 0.44846 D4 -3.01549 -0.00166 0.00010 -0.03884 -0.03882 -3.05431 D5 -3.01246 0.00182 -0.00008 0.04852 0.04861 -2.96385 D6 -0.21271 0.00041 -0.00013 0.02929 0.02927 -0.18344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.19816 0.00141 0.00002 -0.00013 -0.00003 -2.19819 D9 2.09675 0.00031 -0.00001 0.00796 0.00814 2.10488 D10 -2.09675 -0.00031 0.00001 -0.00796 -0.00814 -2.10488 D11 1.98828 0.00110 0.00003 -0.00809 -0.00816 1.98012 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.19816 -0.00141 -0.00002 0.00013 0.00003 2.19819 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.98828 -0.00110 -0.00003 0.00809 0.00816 -1.98011 D16 1.17879 0.00063 -0.00007 0.00654 0.00671 1.18550 D17 -0.64269 -0.00719 0.00004 -0.03810 -0.03769 -0.68038 D18 -3.12592 0.00535 -0.00007 0.00562 0.00561 -3.12031 D19 -1.62599 0.00177 -0.00001 0.02361 0.02371 -1.60228 D20 2.83572 -0.00606 0.00010 -0.02104 -0.02069 2.81503 D21 0.35249 0.00649 -0.00002 0.02269 0.02261 0.37510 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.19615 -0.00234 -0.00002 -0.00041 -0.00084 2.19531 D24 -2.08450 -0.00019 -0.00001 -0.00551 -0.00626 -2.09076 D25 2.08450 0.00019 0.00001 0.00551 0.00626 2.09076 D26 -2.00254 -0.00214 -0.00001 0.00510 0.00542 -1.99712 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.19615 0.00234 0.00002 0.00041 0.00084 -2.19531 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00254 0.00214 0.00001 -0.00510 -0.00542 1.99712 D31 -1.17879 -0.00063 0.00007 -0.00654 -0.00671 -1.18550 D32 1.62599 -0.00177 0.00001 -0.02361 -0.02371 1.60228 D33 3.12592 -0.00535 0.00007 -0.00563 -0.00561 3.12031 D34 -0.35249 -0.00649 0.00002 -0.02269 -0.02261 -0.37510 D35 0.64269 0.00719 -0.00004 0.03810 0.03769 0.68038 D36 -2.83572 0.00606 -0.00010 0.02104 0.02069 -2.81503 D37 1.10300 -0.00325 0.00002 -0.02712 -0.02747 1.07553 D38 3.01246 -0.00182 0.00008 -0.04852 -0.04861 2.96385 D39 -0.46793 0.00025 -0.00014 0.01961 0.01947 -0.44846 D40 -1.69676 -0.00184 0.00006 -0.00788 -0.00813 -1.70489 D41 0.21271 -0.00041 0.00013 -0.02929 -0.02927 0.18344 D42 3.01549 0.00166 -0.00010 0.03884 0.03881 3.05431 Item Value Threshold Converged? Maximum Force 0.032397 0.000015 NO RMS Force 0.008665 0.000010 NO Maximum Displacement 0.134160 0.000060 NO RMS Displacement 0.034043 0.000040 NO Predicted change in Energy=-3.800606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248821 -1.230152 0.170705 2 6 0 -1.436791 -0.033440 -0.454321 3 6 0 -0.918685 1.245930 0.189934 4 6 0 0.918686 1.245930 0.189934 5 6 0 1.436791 -0.033440 -0.454321 6 6 0 1.248820 -1.230153 0.170704 7 1 0 -1.125919 -1.288249 1.270623 8 1 0 -1.454596 -2.215688 -0.320146 9 1 0 -1.639417 -0.011585 -1.541396 10 1 0 -1.030064 1.304970 1.293238 11 1 0 -1.095826 2.228284 -0.321219 12 1 0 1.095829 2.228284 -0.321218 13 1 0 1.030064 1.304968 1.293239 14 1 0 1.639417 -0.011585 -1.541396 15 1 0 1.454594 -2.215689 -0.320148 16 1 0 1.125919 -1.288251 1.270622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363125 0.000000 3 C 2.498068 1.523248 0.000000 4 C 3.290811 2.756832 1.837372 0.000000 5 C 3.005876 2.873583 2.756832 1.523248 0.000000 6 C 2.497641 3.005876 3.290811 2.498068 1.363125 7 H 1.108287 2.155602 2.762771 3.430796 3.334286 8 H 1.120071 2.186442 3.539800 4.227937 3.624959 9 H 2.137466 1.106014 2.257942 3.335077 3.262709 10 H 2.781147 2.238466 1.110482 2.240177 3.306158 11 H 3.496595 2.291150 1.121461 2.298817 3.398127 12 H 4.207154 3.398128 2.298817 1.121461 2.291150 13 H 3.588904 3.306157 2.240177 1.110482 2.238466 14 H 3.571850 3.262709 3.335077 2.257942 1.106014 15 H 2.919019 3.624958 4.227936 3.539800 2.186442 16 H 2.617744 3.334286 3.430797 2.762771 2.155602 6 7 8 9 10 6 C 0.000000 7 H 2.617744 0.000000 8 H 2.919019 1.870485 0.000000 9 H 3.571849 3.130655 2.526595 0.000000 10 H 3.588906 2.595089 3.895930 3.184302 0.000000 11 H 4.207154 3.860165 4.458431 2.607937 1.860996 12 H 3.496595 4.453776 5.123822 3.739976 2.824605 13 H 2.781147 3.372470 4.601257 4.110304 2.060128 14 H 2.137466 4.145408 3.990293 3.278834 4.110304 15 H 1.120071 3.170133 2.909190 3.990291 4.601259 16 H 1.108287 2.251838 3.170132 4.145407 3.372473 11 12 13 14 15 11 H 0.000000 12 H 2.191655 0.000000 13 H 2.824606 1.860996 0.000000 14 H 3.739973 2.607937 3.184302 0.000000 15 H 5.123821 4.458431 3.895930 2.526595 0.000000 16 H 4.453777 3.860165 2.595089 3.130655 1.870485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248822 -1.223900 0.194433 2 6 0 -1.436791 -0.035379 -0.446031 3 6 0 -0.918685 1.252223 0.181609 4 6 0 0.918687 1.252222 0.181610 5 6 0 1.436791 -0.035381 -0.446031 6 6 0 1.248820 -1.223902 0.194433 7 1 0 -1.125920 -1.267755 1.295011 8 1 0 -1.454597 -2.215708 -0.283619 9 1 0 -1.639417 -0.027598 -1.533298 10 1 0 -1.030064 1.325540 1.284056 11 1 0 -1.095825 2.227878 -0.342218 12 1 0 1.095829 2.227877 -0.342216 13 1 0 1.030064 1.325537 1.284057 14 1 0 1.639417 -0.027599 -1.533298 15 1 0 1.454593 -2.215710 -0.283620 16 1 0 1.125918 -1.267758 1.295010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2611168 3.5507026 2.2529069 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4282681878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001628 0.000000 0.000000 Ang= 0.19 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.548395863 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027508439 -0.003074503 -0.002065061 2 6 0.010456517 0.012568156 0.015420821 3 6 0.028402114 -0.010699484 -0.010462468 4 6 -0.028402094 -0.010699497 -0.010462531 5 6 -0.010456511 0.012568180 0.015420897 6 6 0.027508470 -0.003074509 -0.002065118 7 1 0.001214399 0.001947709 -0.014539050 8 1 0.002524934 0.019563525 0.006658736 9 1 0.002088910 0.000394524 0.011001573 10 1 -0.011822288 -0.000194553 -0.015385859 11 1 -0.009926522 -0.020505337 0.009371313 12 1 0.009926447 -0.020505372 0.009371316 13 1 0.011822318 -0.000194565 -0.015385835 14 1 -0.002088921 0.000394491 0.011001558 15 1 -0.002524906 0.019563512 0.006658769 16 1 -0.001214426 0.001947723 -0.014539059 ------------------------------------------------------------------- Cartesian Forces: Max 0.028402114 RMS 0.013014674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034827330 RMS 0.009409752 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -3.97D-03 DEPred=-3.80D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8363D-01 Trust test= 1.05D+00 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.00676 0.01495 0.02022 0.02434 Eigenvalues --- 0.03592 0.04255 0.04328 0.04451 0.05315 Eigenvalues --- 0.05770 0.05884 0.06384 0.06953 0.07032 Eigenvalues --- 0.07230 0.08134 0.08166 0.08891 0.09228 Eigenvalues --- 0.09273 0.10661 0.11748 0.14961 0.15013 Eigenvalues --- 0.16184 0.19306 0.21029 0.35707 0.36145 Eigenvalues --- 0.36497 0.36520 0.36526 0.36527 0.36603 Eigenvalues --- 0.36614 0.36615 0.37371 0.43620 0.43711 Eigenvalues --- 0.46257 0.88604 RFO step: Lambda=-1.90257744D-02 EMin= 4.67436246D-03 Quartic linear search produced a step of 0.66801. Iteration 1 RMS(Cart)= 0.05775318 RMS(Int)= 0.00291018 Iteration 2 RMS(Cart)= 0.00353218 RMS(Int)= 0.00138077 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00138077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57593 -0.02187 -0.02083 -0.08068 -0.10162 2.47432 R2 4.71986 0.01560 0.12659 0.09583 0.22165 4.94151 R3 2.09436 -0.01440 0.00649 -0.01970 -0.01321 2.08115 R4 2.11663 -0.02059 0.01019 -0.02953 -0.01933 2.09729 R5 2.87852 -0.03483 0.03738 -0.07338 -0.03569 2.84283 R6 2.09006 -0.01119 0.00437 -0.01448 -0.01010 2.07996 R7 3.47213 -0.01103 -0.12093 0.05300 -0.06716 3.40497 R8 2.09851 -0.01411 0.00712 -0.01777 -0.01064 2.08786 R9 2.11925 -0.02067 0.01055 -0.02765 -0.01710 2.10216 R10 2.87852 -0.03483 0.03738 -0.07338 -0.03569 2.84283 R11 2.11925 -0.02067 0.01055 -0.02765 -0.01710 2.10216 R12 2.09851 -0.01411 0.00712 -0.01777 -0.01064 2.08786 R13 2.57593 -0.02187 -0.02083 -0.08068 -0.10162 2.47432 R14 2.09006 -0.01119 0.00437 -0.01448 -0.01010 2.07996 R15 2.11663 -0.02059 0.01019 -0.02953 -0.01933 2.09729 R16 2.09436 -0.01440 0.00649 -0.01970 -0.01321 2.08115 A1 1.70913 -0.00525 -0.01272 0.02154 0.00958 1.71872 A2 2.11341 0.00021 0.00752 0.01861 0.02552 2.13893 A3 2.14861 -0.00108 0.00581 -0.03931 -0.03399 2.11463 A4 1.45967 -0.00102 -0.02120 0.01695 -0.00496 1.45472 A5 1.75556 0.00449 -0.00560 0.01788 0.01273 1.76829 A6 1.99234 0.00146 -0.00199 0.00767 0.00532 1.99766 A7 2.09039 0.00427 -0.01593 -0.04470 -0.06083 2.02956 A8 2.08666 -0.00112 0.00905 0.00614 0.01416 2.10081 A9 2.05039 -0.00291 0.00269 0.01896 0.01988 2.07027 A10 1.91785 0.00323 0.02819 0.03333 0.06285 1.98071 A11 2.01612 -0.00460 -0.00954 -0.00085 -0.01557 2.00055 A12 2.08198 -0.00733 -0.00466 -0.06288 -0.07052 2.01147 A13 1.67126 0.00861 0.01434 0.03155 0.04568 1.71694 A14 1.72942 0.00719 -0.01487 0.05215 0.03816 1.76758 A15 1.97190 -0.00027 -0.00415 -0.01270 -0.02054 1.95136 A16 1.91785 0.00323 0.02819 0.03333 0.06285 1.98071 A17 1.72942 0.00719 -0.01487 0.05214 0.03816 1.76758 A18 1.67126 0.00861 0.01434 0.03155 0.04568 1.71695 A19 2.08198 -0.00733 -0.00466 -0.06288 -0.07051 2.01147 A20 2.01612 -0.00460 -0.00954 -0.00085 -0.01557 2.00055 A21 1.97190 -0.00027 -0.00415 -0.01270 -0.02054 1.95136 A22 2.09039 0.00427 -0.01593 -0.04470 -0.06083 2.02956 A23 2.05039 -0.00291 0.00269 0.01896 0.01988 2.07027 A24 2.08666 -0.00112 0.00905 0.00614 0.01416 2.10081 A25 1.70913 -0.00525 -0.01272 0.02154 0.00958 1.71872 A26 1.75556 0.00449 -0.00560 0.01788 0.01273 1.76829 A27 1.45967 -0.00102 -0.02120 0.01695 -0.00496 1.45471 A28 2.14861 -0.00108 0.00581 -0.03931 -0.03399 2.11462 A29 2.11341 0.00021 0.00752 0.01861 0.02552 2.13893 A30 1.99234 0.00146 -0.00199 0.00767 0.00532 1.99766 D1 -1.07553 0.00221 0.01835 0.03618 0.05509 -1.02044 D2 1.70489 0.00239 0.00543 -0.02104 -0.01473 1.69016 D3 0.44846 -0.00210 -0.01301 0.07100 0.05808 0.50654 D4 -3.05431 -0.00191 -0.02593 0.01378 -0.01174 -3.06605 D5 -2.96385 0.00085 0.03247 0.01229 0.04486 -2.91899 D6 -0.18344 0.00103 0.01955 -0.04492 -0.02496 -0.20839 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.19819 0.00151 -0.00002 0.02913 0.02900 -2.16919 D9 2.10488 0.00036 0.00544 0.01941 0.02488 2.12977 D10 -2.10488 -0.00036 -0.00544 -0.01941 -0.02488 -2.12977 D11 1.98012 0.00115 -0.00545 0.00972 0.00411 1.98423 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.19819 -0.00151 0.00002 -0.02913 -0.02900 2.16919 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.98011 -0.00115 0.00545 -0.00972 -0.00411 -1.98423 D16 1.18550 0.00174 0.00448 -0.02586 -0.01951 1.16599 D17 -0.68038 -0.00837 -0.02518 -0.08436 -0.10755 -0.78793 D18 -3.12031 0.00899 0.00375 0.02809 0.03019 -3.09012 D19 -1.60228 0.00124 0.01584 0.03244 0.04980 -1.55248 D20 2.81503 -0.00888 -0.01382 -0.02607 -0.03824 2.77679 D21 0.37510 0.00848 0.01511 0.08639 0.09950 0.47460 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.19531 -0.00297 -0.00056 -0.02828 -0.02909 2.16622 D24 -2.09076 -0.00002 -0.00418 -0.02480 -0.03057 -2.12132 D25 2.09076 0.00002 0.00418 0.02480 0.03057 2.12133 D26 -1.99712 -0.00295 0.00362 -0.00348 0.00148 -1.99564 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.19531 0.00297 0.00056 0.02828 0.02910 -2.16621 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99712 0.00295 -0.00362 0.00348 -0.00147 1.99565 D31 -1.18550 -0.00174 -0.00448 0.02586 0.01951 -1.16599 D32 1.60228 -0.00124 -0.01584 -0.03244 -0.04980 1.55247 D33 3.12031 -0.00899 -0.00375 -0.02809 -0.03019 3.09012 D34 -0.37510 -0.00848 -0.01511 -0.08639 -0.09950 -0.47460 D35 0.68038 0.00837 0.02518 0.08436 0.10755 0.78793 D36 -2.81503 0.00888 0.01382 0.02606 0.03823 -2.77679 D37 1.07553 -0.00221 -0.01835 -0.03618 -0.05509 1.02044 D38 2.96385 -0.00085 -0.03247 -0.01229 -0.04486 2.91899 D39 -0.44846 0.00210 0.01301 -0.07100 -0.05808 -0.50654 D40 -1.70489 -0.00239 -0.00543 0.02103 0.01473 -1.69016 D41 0.18344 -0.00103 -0.01955 0.04492 0.02496 0.20839 D42 3.05431 0.00191 0.02593 -0.01378 0.01174 3.06605 Item Value Threshold Converged? Maximum Force 0.034827 0.000015 NO RMS Force 0.009410 0.000010 NO Maximum Displacement 0.148969 0.000060 NO RMS Displacement 0.060226 0.000040 NO Predicted change in Energy=-1.242578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307467 -1.170191 0.171221 2 6 0 -1.500444 -0.033524 -0.449386 3 6 0 -0.900916 1.186982 0.194069 4 6 0 0.900916 1.186981 0.194070 5 6 0 1.500444 -0.033525 -0.449386 6 6 0 1.307467 -1.170192 0.171219 7 1 0 -1.179914 -1.234925 1.263188 8 1 0 -1.525230 -2.139149 -0.324205 9 1 0 -1.694303 -0.016947 -1.532720 10 1 0 -1.061814 1.258373 1.284807 11 1 0 -1.118409 2.149453 -0.319556 12 1 0 1.118411 2.149453 -0.319553 13 1 0 1.061814 1.258369 1.284809 14 1 0 1.694304 -0.016946 -1.532720 15 1 0 1.525228 -2.139149 -0.324208 16 1 0 1.179914 -1.234928 1.263186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309352 0.000000 3 C 2.392085 1.504362 0.000000 4 C 3.230130 2.769512 1.801832 0.000000 5 C 3.092172 3.000887 2.769512 1.504362 0.000000 6 C 2.614934 3.092171 3.230131 2.392085 1.309352 7 H 1.101296 2.116368 2.662046 3.367268 3.400087 8 H 1.109841 2.109488 3.423671 4.149450 3.688363 9 H 2.093567 1.100667 2.249602 3.341618 3.373469 10 H 2.682972 2.206540 1.104850 2.246578 3.352848 11 H 3.361047 2.219954 1.112413 2.295177 3.411838 12 H 4.140746 3.411839 2.295176 1.112413 2.219954 13 H 3.570921 3.352847 2.246579 1.104850 2.206540 14 H 3.639233 3.373470 3.341617 2.249602 1.100667 15 H 3.034550 3.688362 4.149450 3.423671 2.109488 16 H 2.717286 3.400087 3.367271 2.662047 2.116368 6 7 8 9 10 6 C 0.000000 7 H 2.717287 0.000000 8 H 3.034549 1.859215 0.000000 9 H 3.639231 3.092760 2.448026 0.000000 10 H 3.570924 2.496187 3.787720 3.156729 0.000000 11 H 4.140746 3.736693 4.307857 2.548864 1.836085 12 H 3.361047 4.386499 5.037952 3.751856 2.849803 13 H 2.682972 3.352958 4.563425 4.142593 2.123628 14 H 2.093568 4.190668 4.040996 3.388607 4.142594 15 H 1.109841 3.264237 3.050457 4.040993 4.563428 16 H 1.101296 2.359828 3.264234 4.190667 3.352963 11 12 13 14 15 11 H 0.000000 12 H 2.236820 0.000000 13 H 2.849805 1.836085 0.000000 14 H 3.751853 2.548865 3.156729 0.000000 15 H 5.037951 4.307857 3.787720 2.448026 0.000000 16 H 4.386501 3.736693 2.496186 3.092760 1.859215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307467 -1.163447 0.196412 2 6 0 -1.500443 -0.037275 -0.443041 3 6 0 -0.900916 1.193780 0.179995 4 6 0 0.900915 1.193780 0.179997 5 6 0 1.500444 -0.037274 -0.443041 6 6 0 1.307467 -1.163446 0.196410 7 1 0 -1.179913 -1.209984 1.289306 8 1 0 -1.525228 -2.140522 -0.282806 9 1 0 -1.694303 -0.038744 -1.526501 10 1 0 -1.061815 1.283328 1.269393 11 1 0 -1.118410 2.147562 -0.349590 12 1 0 1.118410 2.147563 -0.349586 13 1 0 1.061813 1.283326 1.269395 14 1 0 1.694304 -0.038742 -1.526500 15 1 0 1.525229 -2.140521 -0.282809 16 1 0 1.179914 -1.209985 1.289305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6095483 3.3530166 2.2547276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5607351689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001506 0.000000 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556669945 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026008876 -0.058305611 0.016825245 2 6 0.021964577 0.046998917 -0.008515186 3 6 0.026064241 0.008974335 -0.011560945 4 6 -0.026064214 0.008974358 -0.011561063 5 6 -0.021964590 0.046998914 -0.008515040 6 6 0.026008896 -0.058305547 0.016825066 7 1 0.004856092 0.001924206 -0.010235368 8 1 0.001978357 0.010395170 0.007174248 9 1 -0.000363319 0.001766728 0.007938763 10 1 -0.008425768 -0.000368612 -0.010867391 11 1 -0.005170423 -0.011385149 0.009240682 12 1 0.005170451 -0.011385196 0.009240696 13 1 0.008425746 -0.000368587 -0.010867373 14 1 0.000363301 0.001766708 0.007938753 15 1 -0.001978350 0.010395145 0.007174290 16 1 -0.004856121 0.001924223 -0.010235376 ------------------------------------------------------------------- Cartesian Forces: Max 0.058305611 RMS 0.019158570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044610867 RMS 0.009733707 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 DE= -8.27D-03 DEPred=-1.24D-02 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 8.4853D-01 1.3307D+00 Trust test= 6.66D-01 RLast= 4.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00632 0.01440 0.02134 0.02493 Eigenvalues --- 0.03659 0.04123 0.04363 0.05124 0.05448 Eigenvalues --- 0.05854 0.06425 0.06505 0.07044 0.07049 Eigenvalues --- 0.07198 0.08095 0.08270 0.09349 0.09371 Eigenvalues --- 0.09571 0.11520 0.12161 0.14476 0.14514 Eigenvalues --- 0.16650 0.19260 0.23849 0.35046 0.36145 Eigenvalues --- 0.36304 0.36521 0.36526 0.36527 0.36537 Eigenvalues --- 0.36611 0.36614 0.36615 0.44184 0.46214 Eigenvalues --- 0.49134 0.89361 RFO step: Lambda=-1.48013032D-02 EMin= 4.97398952D-03 Quartic linear search produced a step of -0.18728. Iteration 1 RMS(Cart)= 0.03410724 RMS(Int)= 0.01820902 Iteration 2 RMS(Cart)= 0.02504917 RMS(Int)= 0.00089306 Iteration 3 RMS(Cart)= 0.00021766 RMS(Int)= 0.00088520 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47432 0.04461 0.01903 -0.01564 0.00342 2.47773 R2 4.94151 0.00670 -0.04151 0.29160 0.25033 5.19184 R3 2.08115 -0.00970 0.00247 0.00297 0.00544 2.08659 R4 2.09729 -0.01267 0.00362 0.00624 0.00986 2.10715 R5 2.84283 -0.01154 0.00668 0.06892 0.07549 2.91833 R6 2.07996 -0.00772 0.00189 0.00138 0.00327 2.08323 R7 3.40497 -0.02160 0.01258 -0.38638 -0.37405 3.03092 R8 2.08786 -0.00953 0.00199 0.00553 0.00752 2.09538 R9 2.10216 -0.01310 0.00320 0.00770 0.01091 2.11306 R10 2.84283 -0.01154 0.00668 0.06892 0.07549 2.91833 R11 2.10216 -0.01310 0.00320 0.00770 0.01091 2.11306 R12 2.08786 -0.00953 0.00199 0.00553 0.00752 2.09538 R13 2.47432 0.04461 0.01903 -0.01564 0.00342 2.47773 R14 2.07996 -0.00772 0.00189 0.00138 0.00327 2.08323 R15 2.09729 -0.01267 0.00362 0.00624 0.00986 2.10715 R16 2.08115 -0.00970 0.00247 0.00297 0.00544 2.08659 A1 1.71872 -0.01256 -0.00179 -0.05991 -0.06102 1.65770 A2 2.13893 -0.00128 -0.00478 0.00738 -0.00107 2.13786 A3 2.11463 0.00324 0.00636 0.01942 0.02473 2.13936 A4 1.45472 0.00096 0.00093 -0.04973 -0.04887 1.40584 A5 1.76829 0.00572 -0.00238 0.01570 0.01365 1.78194 A6 1.99766 -0.00024 -0.00100 -0.00115 -0.00295 1.99471 A7 2.02956 0.02142 0.01139 0.00306 0.01445 2.04401 A8 2.10081 -0.00804 -0.00265 0.00771 0.00527 2.10608 A9 2.07027 -0.01089 -0.00372 -0.01072 -0.01422 2.05605 A10 1.98071 -0.00208 -0.01177 0.06236 0.05006 2.03077 A11 2.00055 -0.00476 0.00292 -0.05042 -0.04945 1.95110 A12 2.01147 -0.00178 0.01321 -0.02874 -0.01601 1.99546 A13 1.71694 0.00830 -0.00856 0.06950 0.06166 1.77860 A14 1.76758 0.00526 -0.00715 0.00172 -0.00503 1.76255 A15 1.95136 -0.00224 0.00385 -0.02830 -0.02530 1.92606 A16 1.98071 -0.00208 -0.01177 0.06236 0.05006 2.03077 A17 1.76758 0.00526 -0.00715 0.00172 -0.00503 1.76255 A18 1.71695 0.00830 -0.00856 0.06950 0.06166 1.77860 A19 2.01147 -0.00178 0.01321 -0.02874 -0.01601 1.99546 A20 2.00055 -0.00476 0.00292 -0.05042 -0.04945 1.95110 A21 1.95136 -0.00224 0.00385 -0.02830 -0.02530 1.92606 A22 2.02956 0.02142 0.01139 0.00306 0.01445 2.04401 A23 2.07027 -0.01089 -0.00372 -0.01072 -0.01422 2.05605 A24 2.10081 -0.00804 -0.00265 0.00771 0.00527 2.10608 A25 1.71872 -0.01256 -0.00179 -0.05991 -0.06102 1.65770 A26 1.76829 0.00572 -0.00238 0.01570 0.01365 1.78194 A27 1.45471 0.00096 0.00093 -0.04973 -0.04887 1.40584 A28 2.11462 0.00324 0.00636 0.01942 0.02473 2.13936 A29 2.13893 -0.00128 -0.00478 0.00738 -0.00107 2.13786 A30 1.99766 -0.00024 -0.00100 -0.00115 -0.00295 1.99471 D1 -1.02044 -0.00071 -0.01032 0.03694 0.02630 -0.99414 D2 1.69016 0.00303 0.00276 0.03433 0.03678 1.72694 D3 0.50654 -0.00765 -0.01088 -0.05937 -0.07028 0.43626 D4 -3.06605 -0.00392 0.00220 -0.06198 -0.05979 -3.12584 D5 -2.91899 -0.00022 -0.00840 0.05198 0.04379 -2.87520 D6 -0.20839 0.00351 0.00467 0.04937 0.05428 -0.15411 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16919 -0.00095 -0.00543 -0.00511 -0.00983 -2.17902 D9 2.12977 -0.00064 -0.00466 0.00501 0.00212 2.13189 D10 -2.12977 0.00064 0.00466 -0.00501 -0.00212 -2.13189 D11 1.98423 -0.00031 -0.00077 -0.01012 -0.01195 1.97228 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16919 0.00095 0.00543 0.00511 0.00983 2.17902 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.98423 0.00031 0.00077 0.01012 0.01195 -1.97228 D16 1.16599 0.00327 0.00365 0.03118 0.03389 1.19988 D17 -0.78793 -0.00284 0.02014 -0.06653 -0.04529 -0.83322 D18 -3.09012 0.00739 -0.00565 0.05895 0.05271 -3.03741 D19 -1.55248 -0.00094 -0.00933 0.02907 0.01895 -1.53353 D20 2.77679 -0.00706 0.00716 -0.06864 -0.06023 2.71656 D21 0.47460 0.00318 -0.01863 0.05684 0.03776 0.51237 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16622 0.00019 0.00545 -0.00039 0.00449 2.17070 D24 -2.12132 0.00153 0.00572 -0.00985 -0.00551 -2.12683 D25 2.12133 -0.00153 -0.00573 0.00985 0.00551 2.12684 D26 -1.99564 -0.00134 -0.00028 0.00946 0.00999 -1.98565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16621 -0.00019 -0.00545 0.00039 -0.00449 -2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99565 0.00134 0.00028 -0.00946 -0.00999 1.98565 D31 -1.16599 -0.00327 -0.00365 -0.03118 -0.03389 -1.19988 D32 1.55247 0.00094 0.00933 -0.02907 -0.01895 1.53353 D33 3.09012 -0.00739 0.00565 -0.05895 -0.05271 3.03741 D34 -0.47460 -0.00318 0.01863 -0.05684 -0.03777 -0.51237 D35 0.78793 0.00284 -0.02014 0.06653 0.04529 0.83322 D36 -2.77679 0.00706 -0.00716 0.06864 0.06023 -2.71656 D37 1.02044 0.00071 0.01032 -0.03694 -0.02630 0.99414 D38 2.91899 0.00022 0.00840 -0.05198 -0.04379 2.87520 D39 -0.50654 0.00765 0.01088 0.05937 0.07028 -0.43626 D40 -1.69016 -0.00303 -0.00276 -0.03433 -0.03678 -1.72695 D41 0.20839 -0.00351 -0.00467 -0.04937 -0.05428 0.15411 D42 3.06605 0.00392 -0.00220 0.06198 0.05979 3.12584 Item Value Threshold Converged? Maximum Force 0.044611 0.000015 NO RMS Force 0.009734 0.000010 NO Maximum Displacement 0.195326 0.000060 NO RMS Displacement 0.052749 0.000040 NO Predicted change in Energy=-1.023709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373703 -1.180588 0.173870 2 6 0 -1.487499 -0.033542 -0.451011 3 6 0 -0.801946 1.190560 0.194349 4 6 0 0.801947 1.190559 0.194350 5 6 0 1.487499 -0.033542 -0.451012 6 6 0 1.373702 -1.180589 0.173868 7 1 0 -1.192389 -1.248371 1.260947 8 1 0 -1.607392 -2.155725 -0.313828 9 1 0 -1.683204 -0.000935 -1.535410 10 1 0 -1.030716 1.267377 1.276600 11 1 0 -1.015047 2.161294 -0.318097 12 1 0 1.015049 2.161294 -0.318094 13 1 0 1.030715 1.267373 1.276601 14 1 0 1.683205 -0.000934 -1.535410 15 1 0 1.607390 -2.155725 -0.313832 16 1 0 1.192389 -1.248374 1.260945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311160 0.000000 3 C 2.439195 1.544312 0.000000 4 C 3.218107 2.675159 1.603893 0.000000 5 C 3.145261 2.974997 2.675159 1.544312 0.000000 6 C 2.747406 3.145260 3.218108 2.439195 1.311160 7 H 1.104177 2.119835 2.690439 3.326167 3.404175 8 H 1.115056 2.129989 3.479168 4.154609 3.755106 9 H 2.099764 1.102399 2.277794 3.253876 3.351170 10 H 2.706693 2.210357 1.108829 2.129746 3.319403 11 H 3.396887 2.249040 1.118185 2.122827 3.331322 12 H 4.137190 3.331324 2.122827 1.118185 2.249041 13 H 3.604131 3.319402 2.129746 1.108829 2.210357 14 H 3.695661 3.351170 3.253875 2.277794 1.102399 15 H 3.174219 3.755106 4.154609 3.479168 2.129989 16 H 2.787679 3.404175 3.326169 2.690439 2.119835 6 7 8 9 10 6 C 0.000000 7 H 2.787680 0.000000 8 H 3.174218 1.864251 0.000000 9 H 3.695658 3.101065 2.478130 0.000000 10 H 3.604134 2.520986 3.818329 3.153055 0.000000 11 H 4.137190 3.761735 4.357470 2.569732 1.828221 12 H 3.396887 4.357978 5.051125 3.665743 2.743591 13 H 2.706692 3.357292 4.605070 4.108695 2.061431 14 H 2.099764 4.200566 4.118666 3.366409 4.108695 15 H 1.115056 3.337961 3.214782 4.118663 4.605074 16 H 1.104177 2.384778 3.337958 4.200564 3.357297 11 12 13 14 15 11 H 0.000000 12 H 2.030096 0.000000 13 H 2.743593 1.828221 0.000000 14 H 3.665740 2.569732 3.153055 0.000000 15 H 5.051124 4.357470 3.818329 2.478130 0.000000 16 H 4.357979 3.761735 2.520985 3.101065 1.864252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373703 -1.173075 0.194405 2 6 0 -1.487498 -0.034122 -0.445109 3 6 0 -0.801947 1.198142 0.184528 4 6 0 0.801946 1.198142 0.184529 5 6 0 1.487499 -0.034121 -0.445109 6 6 0 1.373703 -1.173075 0.194404 7 1 0 -1.192389 -1.226935 1.282261 8 1 0 -1.607390 -2.154375 -0.280769 9 1 0 -1.683204 -0.015401 -1.529837 10 1 0 -1.030717 1.288807 1.265706 11 1 0 -1.015048 2.162236 -0.340304 12 1 0 1.015048 2.162237 -0.340300 13 1 0 1.030714 1.288804 1.265708 14 1 0 1.683205 -0.015398 -1.529836 15 1 0 1.607392 -2.154374 -0.280772 16 1 0 1.192389 -1.226937 1.282259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614398 3.3702070 2.2511342 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8861141915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001821 0.000000 0.000000 Ang= -0.21 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.565673176 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024269865 -0.048617075 0.015291406 2 6 0.026908773 0.043261087 -0.007069591 3 6 -0.008808155 0.003008483 -0.010349124 4 6 0.008808160 0.003008469 -0.010349156 5 6 -0.026908763 0.043261115 -0.007069472 6 6 0.024269896 -0.048617054 0.015291249 7 1 0.002849437 0.001736380 -0.011657501 8 1 0.000721785 0.014557836 0.007310069 9 1 -0.000858605 0.000968655 0.009094829 10 1 -0.010496777 0.000344249 -0.012477676 11 1 -0.013071222 -0.015259598 0.009857583 12 1 0.013071227 -0.015259638 0.009857606 13 1 0.010496775 0.000344251 -0.012477650 14 1 0.000858587 0.000968633 0.009094816 15 1 -0.000721788 0.014557811 0.007310118 16 1 -0.002849465 0.001736396 -0.011657507 ------------------------------------------------------------------- Cartesian Forces: Max 0.048617075 RMS 0.017428404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032434656 RMS 0.009277194 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.00D-03 DEPred=-1.02D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 1.4270D+00 1.6517D+00 Trust test= 8.79D-01 RLast= 5.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.01428 0.01664 0.02274 0.02478 Eigenvalues --- 0.03721 0.04146 0.04379 0.04769 0.05172 Eigenvalues --- 0.05681 0.06217 0.06909 0.06996 0.07209 Eigenvalues --- 0.07775 0.08051 0.08300 0.09273 0.09922 Eigenvalues --- 0.10096 0.12398 0.13544 0.14633 0.14637 Eigenvalues --- 0.16637 0.19435 0.19517 0.26752 0.35826 Eigenvalues --- 0.36145 0.36508 0.36526 0.36527 0.36550 Eigenvalues --- 0.36614 0.36615 0.36622 0.38432 0.44078 Eigenvalues --- 0.46273 0.53486 RFO step: Lambda=-3.68041115D-02 EMin= 6.41353471D-03 Quartic linear search produced a step of -0.04944. Iteration 1 RMS(Cart)= 0.06932755 RMS(Int)= 0.00351177 Iteration 2 RMS(Cart)= 0.00331495 RMS(Int)= 0.00110042 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00110036 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47773 0.03243 -0.00017 0.16127 0.16116 2.63890 R2 5.19184 0.00844 -0.01238 0.03456 0.02412 5.21597 R3 2.08659 -0.01111 -0.00027 -0.04028 -0.04055 2.04604 R4 2.10715 -0.01608 -0.00049 -0.05620 -0.05668 2.05047 R5 2.91833 -0.02099 -0.00373 -0.10714 -0.11166 2.80666 R6 2.08323 -0.00877 -0.00016 -0.03120 -0.03136 2.05187 R7 3.03092 0.01858 0.01849 0.03535 0.05191 3.08282 R8 2.09538 -0.00999 -0.00037 -0.03835 -0.03872 2.05666 R9 2.11306 -0.01527 -0.00054 -0.05573 -0.05627 2.05679 R10 2.91833 -0.02099 -0.00373 -0.10714 -0.11166 2.80666 R11 2.11306 -0.01527 -0.00054 -0.05573 -0.05627 2.05679 R12 2.09538 -0.00999 -0.00037 -0.03835 -0.03872 2.05666 R13 2.47773 0.03243 -0.00017 0.16127 0.16116 2.63889 R14 2.08323 -0.00877 -0.00016 -0.03120 -0.03136 2.05187 R15 2.10715 -0.01608 -0.00049 -0.05620 -0.05668 2.05047 R16 2.08659 -0.01111 -0.00027 -0.04028 -0.04055 2.04604 A1 1.65770 -0.00790 0.00302 -0.06295 -0.05602 1.60167 A2 2.13786 -0.00113 0.00005 -0.03188 -0.03160 2.10627 A3 2.13936 0.00105 -0.00122 0.02128 0.02022 2.15958 A4 1.40584 0.00109 0.00242 0.00443 0.00534 1.41118 A5 1.78194 0.00415 -0.00067 0.04984 0.04662 1.82856 A6 1.99471 0.00058 0.00015 0.01194 0.01174 2.00645 A7 2.04401 0.01742 -0.00071 0.13204 0.13101 2.17501 A8 2.10608 -0.00735 -0.00026 -0.04949 -0.05105 2.05503 A9 2.05605 -0.00752 0.00070 -0.05586 -0.05583 2.00022 A10 2.03077 -0.00476 -0.00247 -0.03603 -0.03857 1.99220 A11 1.95110 -0.00524 0.00244 -0.03311 -0.03019 1.92091 A12 1.99546 -0.00725 0.00079 -0.00310 -0.00170 1.99376 A13 1.77860 0.01023 -0.00305 0.04329 0.03905 1.81765 A14 1.76255 0.01391 0.00025 0.05554 0.05598 1.81852 A15 1.92606 -0.00375 0.00125 -0.01546 -0.01594 1.91012 A16 2.03077 -0.00476 -0.00247 -0.03603 -0.03857 1.99220 A17 1.76255 0.01391 0.00025 0.05554 0.05598 1.81852 A18 1.77860 0.01023 -0.00305 0.04329 0.03905 1.81765 A19 1.99546 -0.00725 0.00079 -0.00310 -0.00170 1.99376 A20 1.95110 -0.00524 0.00244 -0.03311 -0.03019 1.92091 A21 1.92606 -0.00375 0.00125 -0.01546 -0.01594 1.91012 A22 2.04401 0.01742 -0.00071 0.13204 0.13101 2.17501 A23 2.05605 -0.00752 0.00070 -0.05586 -0.05583 2.00022 A24 2.10608 -0.00735 -0.00026 -0.04949 -0.05105 2.05503 A25 1.65770 -0.00790 0.00302 -0.06295 -0.05602 1.60167 A26 1.78194 0.00415 -0.00067 0.04984 0.04662 1.82856 A27 1.40584 0.00109 0.00242 0.00443 0.00533 1.41118 A28 2.13936 0.00105 -0.00122 0.02128 0.02022 2.15958 A29 2.13786 -0.00113 0.00005 -0.03188 -0.03160 2.10627 A30 1.99471 0.00058 0.00015 0.01194 0.01174 2.00645 D1 -0.99414 -0.00339 -0.00130 -0.02776 -0.03144 -1.02558 D2 1.72694 0.00160 -0.00182 0.02943 0.02590 1.75284 D3 0.43626 -0.00709 0.00347 -0.06215 -0.05839 0.37786 D4 -3.12584 -0.00209 0.00296 -0.00496 -0.00106 -3.12690 D5 -2.87520 -0.00326 -0.00216 -0.05102 -0.05462 -2.92982 D6 -0.15411 0.00173 -0.00268 0.00617 0.00271 -0.15140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17902 0.00038 0.00049 -0.01490 -0.01388 -2.19289 D9 2.13189 -0.00002 -0.00011 -0.02340 -0.02348 2.10841 D10 -2.13189 0.00002 0.00011 0.02340 0.02348 -2.10841 D11 1.97228 0.00040 0.00059 0.00850 0.00960 1.98188 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17902 -0.00038 -0.00049 0.01490 0.01388 2.19289 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97228 -0.00040 -0.00059 -0.00850 -0.00960 -1.98188 D16 1.19988 0.00139 -0.00168 0.01462 0.01275 1.21262 D17 -0.83322 -0.00480 0.00224 0.00766 0.00967 -0.82355 D18 -3.03741 0.01083 -0.00261 0.05977 0.05715 -2.98026 D19 -1.53353 -0.00327 -0.00094 -0.04073 -0.04235 -1.57588 D20 2.71656 -0.00946 0.00298 -0.04770 -0.04543 2.67113 D21 0.51237 0.00617 -0.00187 0.00441 0.00205 0.51442 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17070 -0.00164 -0.00022 0.01614 0.01558 2.18628 D24 -2.12683 0.00188 0.00027 0.03040 0.03174 -2.09509 D25 2.12684 -0.00188 -0.00027 -0.03040 -0.03174 2.09509 D26 -1.98565 -0.00351 -0.00049 -0.01426 -0.01617 -2.00181 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17070 0.00164 0.00022 -0.01614 -0.01558 -2.18628 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.98565 0.00351 0.00049 0.01426 0.01616 2.00182 D31 -1.19988 -0.00139 0.00168 -0.01462 -0.01275 -1.21263 D32 1.53353 0.00327 0.00094 0.04074 0.04235 1.57588 D33 3.03741 -0.01083 0.00261 -0.05977 -0.05715 2.98026 D34 -0.51237 -0.00617 0.00187 -0.00441 -0.00205 -0.51442 D35 0.83322 0.00480 -0.00224 -0.00766 -0.00967 0.82355 D36 -2.71656 0.00946 -0.00298 0.04770 0.04543 -2.67113 D37 0.99414 0.00339 0.00130 0.02776 0.03144 1.02558 D38 2.87520 0.00326 0.00216 0.05102 0.05462 2.92982 D39 -0.43626 0.00709 -0.00347 0.06215 0.05840 -0.37786 D40 -1.72695 -0.00160 0.00182 -0.02943 -0.02590 -1.75284 D41 0.15411 -0.00173 0.00268 -0.00617 -0.00271 0.15140 D42 3.12584 0.00209 -0.00296 0.00496 0.00106 3.12690 Item Value Threshold Converged? Maximum Force 0.032435 0.000015 NO RMS Force 0.009277 0.000010 NO Maximum Displacement 0.203426 0.000060 NO RMS Displacement 0.068352 0.000040 NO Predicted change in Energy=-2.227910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380086 -1.253248 0.190305 2 6 0 -1.423196 0.008795 -0.405886 3 6 0 -0.815680 1.235443 0.170435 4 6 0 0.815680 1.235442 0.170436 5 6 0 1.423196 0.008795 -0.405886 6 6 0 1.380085 -1.253249 0.190303 7 1 0 -1.207997 -1.356019 1.254306 8 1 0 -1.656687 -2.170286 -0.319491 9 1 0 -1.612695 0.057081 -1.473936 10 1 0 -1.081621 1.325113 1.221964 11 1 0 -1.082558 2.153192 -0.350278 12 1 0 1.082561 2.153191 -0.350275 13 1 0 1.081620 1.325110 1.221966 14 1 0 1.612695 0.057082 -1.473936 15 1 0 1.656685 -2.170286 -0.319494 16 1 0 1.207996 -1.356022 1.254304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396443 0.000000 3 C 2.551966 1.485223 0.000000 4 C 3.318940 2.617132 1.631360 0.000000 5 C 3.131547 2.846392 2.617131 1.485223 0.000000 6 C 2.760172 3.131546 3.318940 2.551966 1.396443 7 H 1.082717 2.159923 2.836259 3.462039 3.397371 8 H 1.085061 2.193256 3.542077 4.236934 3.773796 9 H 2.130907 1.085805 2.174333 3.160617 3.218648 10 H 2.793089 2.121146 1.088338 2.171061 3.264460 11 H 3.461876 2.171995 1.088407 2.171800 3.298535 12 H 4.238005 3.298537 2.171801 1.088406 2.171995 13 H 3.711098 3.264459 2.171061 1.088338 2.121146 14 H 3.666524 3.218648 3.160616 2.174333 1.085805 15 H 3.212917 3.773795 4.236934 3.542076 2.193256 16 H 2.800148 3.397371 3.462041 2.836259 2.159923 6 7 8 9 10 6 C 0.000000 7 H 2.800149 0.000000 8 H 3.212916 1.827892 0.000000 9 H 3.666522 3.099022 2.509152 0.000000 10 H 3.711102 2.684304 3.863236 3.026189 0.000000 11 H 4.238004 3.860698 4.361539 2.436664 1.776981 12 H 3.461875 4.487304 5.118288 3.594536 2.800238 13 H 2.793089 3.525882 4.700234 4.016854 2.163241 14 H 2.130907 4.170907 4.121015 3.225389 4.016854 15 H 1.085061 3.368424 3.313372 4.121013 4.700237 16 H 1.082717 2.415993 3.368421 4.170905 3.525887 11 12 13 14 15 11 H 0.000000 12 H 2.165119 0.000000 13 H 2.800239 1.776981 0.000000 14 H 3.594533 2.436664 3.026189 0.000000 15 H 5.118287 4.361539 3.863236 2.509151 0.000000 16 H 4.487304 3.860697 2.684303 3.099022 1.827892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380086 -1.254272 0.166542 2 6 0 -1.423196 0.017624 -0.408329 3 6 0 -0.815680 1.234401 0.188549 4 6 0 0.815680 1.234400 0.188551 5 6 0 1.423196 0.017624 -0.408329 6 6 0 1.380085 -1.254272 0.166541 7 1 0 -1.207997 -1.374931 1.228663 8 1 0 -1.656686 -2.162602 -0.358612 9 1 0 -1.612694 0.083874 -1.475416 10 1 0 -1.081622 1.306366 1.241438 11 1 0 -1.082558 2.160781 -0.316648 12 1 0 1.082561 2.160781 -0.316644 13 1 0 1.081620 1.306363 1.241441 14 1 0 1.612695 0.083875 -1.475415 15 1 0 1.656686 -2.162602 -0.358614 16 1 0 1.207996 -1.374934 1.228662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3213068 3.4795981 2.2053148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8107914868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013053 0.000000 0.000000 Ang= -1.50 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.572745030 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017690774 0.054508635 -0.018195785 2 6 0.005759906 -0.051135064 0.013135062 3 6 0.009044494 -0.006418427 0.007597385 4 6 -0.009044513 -0.006418497 0.007597466 5 6 -0.005759888 -0.051135009 0.013134947 6 6 0.017690836 0.054508547 -0.018195710 7 1 0.003745855 0.000515550 0.002745095 8 1 -0.002097088 0.002300784 -0.004062368 9 1 -0.003710847 -0.003023384 -0.003263348 10 1 -0.004656442 0.003573621 0.003087150 11 1 -0.009555337 -0.000321655 -0.001043236 12 1 0.009555260 -0.000321625 -0.001043228 13 1 0.004656487 0.003573584 0.003087178 14 1 0.003710839 -0.003023390 -0.003263359 15 1 0.002097079 0.002300780 -0.004062356 16 1 -0.003745867 0.000515550 0.002745106 ------------------------------------------------------------------- Cartesian Forces: Max 0.054508635 RMS 0.016875180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060247964 RMS 0.009659101 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.07D-03 DEPred=-2.23D-02 R= 3.17D-01 Trust test= 3.17D-01 RLast= 4.59D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.01484 0.01617 0.02300 0.02419 Eigenvalues --- 0.03843 0.03859 0.04366 0.04805 0.05250 Eigenvalues --- 0.05646 0.06214 0.06786 0.06895 0.07035 Eigenvalues --- 0.07792 0.08153 0.08370 0.09108 0.09728 Eigenvalues --- 0.10267 0.12298 0.15044 0.15185 0.15935 Eigenvalues --- 0.16894 0.19447 0.19806 0.30051 0.35979 Eigenvalues --- 0.36145 0.36512 0.36526 0.36527 0.36543 Eigenvalues --- 0.36607 0.36614 0.36615 0.40101 0.43735 Eigenvalues --- 0.46556 0.67547 RFO step: Lambda=-1.27913181D-02 EMin= 6.71864152D-03 Quartic linear search produced a step of -0.38425. Iteration 1 RMS(Cart)= 0.04005467 RMS(Int)= 0.01347696 Iteration 2 RMS(Cart)= 0.01916629 RMS(Int)= 0.00117507 Iteration 3 RMS(Cart)= 0.00005999 RMS(Int)= 0.00117453 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00117453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 -0.06025 -0.06193 -0.02642 -0.08834 2.55055 R2 5.21597 0.01220 -0.00927 0.33957 0.32888 5.54485 R3 2.04604 0.00325 0.01558 -0.00132 0.01426 2.06030 R4 2.05047 0.00049 0.02178 -0.00623 0.01555 2.06602 R5 2.80666 0.00185 0.04291 0.02926 0.07278 2.87945 R6 2.05187 0.00372 0.01205 -0.00044 0.01161 2.06349 R7 3.08282 0.00696 -0.01994 -0.03458 -0.05311 3.02971 R8 2.05666 0.00441 0.01488 0.00409 0.01897 2.07563 R9 2.05679 0.00258 0.02162 -0.00066 0.02096 2.07775 R10 2.80666 0.00185 0.04291 0.02926 0.07278 2.87945 R11 2.05679 0.00258 0.02162 -0.00066 0.02096 2.07775 R12 2.05666 0.00441 0.01488 0.00409 0.01897 2.07563 R13 2.63889 -0.06025 -0.06193 -0.02642 -0.08834 2.55055 R14 2.05187 0.00372 0.01205 -0.00044 0.01161 2.06349 R15 2.05047 0.00049 0.02178 -0.00623 0.01555 2.06602 R16 2.04604 0.00325 0.01558 -0.00132 0.01426 2.06030 A1 1.60167 0.00126 0.02153 -0.05145 -0.03172 1.56996 A2 2.10627 0.00104 0.01214 0.01127 0.02071 2.12698 A3 2.15958 -0.00327 -0.00777 -0.00456 -0.01323 2.14635 A4 1.41118 -0.00297 -0.00205 -0.05347 -0.05436 1.35682 A5 1.82856 0.00165 -0.01791 0.01936 0.00292 1.83147 A6 2.00645 0.00229 -0.00451 0.00745 0.00206 2.00851 A7 2.17501 -0.00623 -0.05034 0.01297 -0.03719 2.13783 A8 2.05503 -0.00025 0.01962 -0.00436 0.01565 2.07069 A9 2.00022 0.00691 0.02145 0.01130 0.03261 2.03283 A10 1.99220 0.00130 0.01482 0.01506 0.02974 2.02194 A11 1.92091 0.00027 0.01160 -0.03626 -0.02729 1.89363 A12 1.99376 -0.00676 0.00065 -0.06173 -0.06243 1.93133 A13 1.81765 0.00204 -0.01500 0.07614 0.06158 1.87923 A14 1.81852 0.00600 -0.02151 0.06457 0.04334 1.86186 A15 1.91012 -0.00201 0.00613 -0.04374 -0.04044 1.86967 A16 1.99220 0.00130 0.01482 0.01506 0.02974 2.02194 A17 1.81852 0.00600 -0.02151 0.06457 0.04334 1.86186 A18 1.81765 0.00204 -0.01500 0.07614 0.06158 1.87923 A19 1.99376 -0.00676 0.00065 -0.06173 -0.06243 1.93133 A20 1.92091 0.00027 0.01160 -0.03626 -0.02729 1.89363 A21 1.91012 -0.00201 0.00613 -0.04374 -0.04044 1.86967 A22 2.17501 -0.00623 -0.05034 0.01297 -0.03719 2.13783 A23 2.00022 0.00691 0.02145 0.01130 0.03261 2.03283 A24 2.05503 -0.00025 0.01962 -0.00436 0.01565 2.07069 A25 1.60167 0.00126 0.02153 -0.05145 -0.03172 1.56996 A26 1.82856 0.00165 -0.01791 0.01936 0.00292 1.83147 A27 1.41118 -0.00297 -0.00205 -0.05347 -0.05436 1.35682 A28 2.15958 -0.00327 -0.00777 -0.00456 -0.01323 2.14635 A29 2.10627 0.00104 0.01214 0.01127 0.02071 2.12698 A30 2.00645 0.00229 -0.00451 0.00745 0.00206 2.00851 D1 -1.02558 -0.00010 0.01208 -0.01706 -0.00263 -1.02821 D2 1.75284 0.00281 -0.00995 0.05091 0.04280 1.79564 D3 0.37786 -0.00288 0.02244 -0.11081 -0.08853 0.28933 D4 -3.12690 0.00003 0.00041 -0.04284 -0.04310 3.11318 D5 -2.92982 -0.00217 0.02099 -0.00278 0.01911 -2.91072 D6 -0.15140 0.00073 -0.00104 0.06519 0.06454 -0.08686 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.19289 0.00265 0.00533 0.01826 0.02395 -2.16894 D9 2.10841 0.00102 0.00902 0.02334 0.03336 2.14178 D10 -2.10841 -0.00102 -0.00902 -0.02334 -0.03336 -2.14177 D11 1.98188 0.00163 -0.00369 -0.00508 -0.00941 1.97247 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.19289 -0.00265 -0.00533 -0.01826 -0.02395 2.16894 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.98188 -0.00163 0.00369 0.00508 0.00941 -1.97247 D16 1.21262 0.00162 -0.00490 0.04993 0.04571 1.25834 D17 -0.82355 -0.00198 -0.00372 -0.03116 -0.03314 -0.85669 D18 -2.98026 0.00544 -0.02196 0.10050 0.07709 -2.90317 D19 -1.57588 0.00001 0.01627 -0.01323 0.00394 -1.57194 D20 2.67113 -0.00359 0.01746 -0.09433 -0.07491 2.59622 D21 0.51442 0.00384 -0.00079 0.03734 0.03532 0.54974 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.18628 -0.00336 -0.00599 -0.02149 -0.02791 2.15837 D24 -2.09509 -0.00240 -0.01220 -0.01435 -0.02764 -2.12273 D25 2.09509 0.00240 0.01220 0.01435 0.02764 2.12273 D26 -2.00181 -0.00095 0.00621 -0.00715 -0.00027 -2.00209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.18628 0.00336 0.00599 0.02149 0.02791 -2.15836 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00182 0.00095 -0.00621 0.00715 0.00027 2.00209 D31 -1.21263 -0.00162 0.00490 -0.04993 -0.04571 -1.25834 D32 1.57588 -0.00001 -0.01627 0.01323 -0.00394 1.57194 D33 2.98026 -0.00544 0.02196 -0.10050 -0.07709 2.90317 D34 -0.51442 -0.00384 0.00079 -0.03734 -0.03532 -0.54974 D35 0.82355 0.00198 0.00372 0.03116 0.03314 0.85669 D36 -2.67113 0.00359 -0.01746 0.09433 0.07491 -2.59622 D37 1.02558 0.00010 -0.01208 0.01706 0.00263 1.02821 D38 2.92982 0.00217 -0.02099 0.00278 -0.01911 2.91072 D39 -0.37786 0.00288 -0.02244 0.11081 0.08853 -0.28933 D40 -1.75284 -0.00281 0.00995 -0.05091 -0.04280 -1.79565 D41 0.15140 -0.00073 0.00104 -0.06519 -0.06454 0.08686 D42 3.12690 -0.00003 -0.00041 0.04284 0.04310 -3.11319 Item Value Threshold Converged? Maximum Force 0.060248 0.000015 NO RMS Force 0.009659 0.000010 NO Maximum Displacement 0.174229 0.000060 NO RMS Displacement 0.052738 0.000040 NO Predicted change in Energy=-1.207200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467105 -1.214717 0.189139 2 6 0 -1.465972 -0.011423 -0.422215 3 6 0 -0.801628 1.216308 0.188603 4 6 0 0.801628 1.216307 0.188604 5 6 0 1.465972 -0.011423 -0.422216 6 6 0 1.467104 -1.214719 0.189136 7 1 0 -1.235588 -1.322031 1.249121 8 1 0 -1.748885 -2.140449 -0.319689 9 1 0 -1.679202 0.032208 -1.492256 10 1 0 -1.135056 1.310657 1.230887 11 1 0 -1.117156 2.129518 -0.336169 12 1 0 1.117159 2.129518 -0.336165 13 1 0 1.135055 1.310653 1.230889 14 1 0 1.679202 0.032209 -1.492256 15 1 0 1.748883 -2.140450 -0.319693 16 1 0 1.235587 -1.322033 1.249118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349693 0.000000 3 C 2.520465 1.523738 0.000000 4 C 3.325211 2.649988 1.603256 0.000000 5 C 3.228717 2.931945 2.649988 1.523738 0.000000 6 C 2.934209 3.228716 3.325212 2.520465 1.349693 7 H 1.090265 2.136383 2.784993 3.423172 3.436493 8 H 1.093291 2.150187 3.524696 4.246327 3.857275 9 H 2.104019 1.091951 2.235512 3.222096 3.322501 10 H 2.751910 2.142463 1.098377 2.201364 3.353505 11 H 3.403281 2.170877 1.099498 2.188852 3.356127 12 H 4.258905 3.356129 2.188852 1.099498 2.170877 13 H 3.772794 3.353503 2.201364 1.098377 2.142463 14 H 3.779043 3.322501 3.222095 2.235512 1.091951 15 H 3.385036 3.857274 4.246327 3.524695 2.150187 16 H 2.905101 3.436492 3.423173 2.784993 2.136383 6 7 8 9 10 6 C 0.000000 7 H 2.905103 0.000000 8 H 3.385035 1.842402 0.000000 9 H 3.779040 3.089644 2.469860 0.000000 10 H 3.772798 2.634670 3.832911 3.057128 0.000000 11 H 4.258904 3.800048 4.316477 2.459907 1.768196 12 H 3.403281 4.467856 5.142674 3.681696 2.863330 13 H 2.751910 3.542782 4.757259 4.119464 2.270112 14 H 2.104019 4.224348 4.224588 3.358405 4.119464 15 H 1.093291 3.469590 3.497768 4.224585 4.757262 16 H 1.090265 2.471174 3.469586 4.224345 3.542787 11 12 13 14 15 11 H 0.000000 12 H 2.234315 0.000000 13 H 2.863331 1.768196 0.000000 14 H 3.681693 2.459907 3.057128 0.000000 15 H 5.142673 4.316477 3.832910 2.469860 0.000000 16 H 4.467857 3.800047 2.634669 3.089644 1.842402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467105 -1.213300 0.181584 2 6 0 -1.465972 -0.007632 -0.425077 3 6 0 -0.801628 1.217710 0.190520 4 6 0 0.801628 1.217709 0.190522 5 6 0 1.465973 -0.007632 -0.425076 6 6 0 1.467104 -1.213300 0.181583 7 1 0 -1.235588 -1.324742 1.241140 8 1 0 -1.748884 -2.137042 -0.330847 9 1 0 -1.679201 0.040167 -1.494939 10 1 0 -1.135057 1.307997 1.233164 11 1 0 -1.117156 2.132958 -0.330690 12 1 0 1.117158 2.132958 -0.330685 13 1 0 1.135055 1.307994 1.233167 14 1 0 1.679203 0.040169 -1.494938 15 1 0 1.748884 -2.137042 -0.330849 16 1 0 1.235586 -1.324744 1.241138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4568388 3.2436449 2.1507268 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6061415273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005710 0.000000 0.000000 Ang= 0.65 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.586385760 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013012939 0.010713856 -0.004928444 2 6 0.017888663 -0.009577208 0.006308656 3 6 -0.007020014 -0.005142106 -0.002193426 4 6 0.007020023 -0.005142162 -0.002193385 5 6 -0.017888657 -0.009577130 0.006308620 6 6 0.013012976 0.010713809 -0.004928437 7 1 0.001760018 0.001109318 -0.002109072 8 1 -0.002317099 0.005159807 0.000715300 9 1 -0.002215111 0.000112880 0.001611208 10 1 0.001310232 0.000951246 -0.001527995 11 1 -0.002280967 -0.003327758 0.002123755 12 1 0.002280918 -0.003327753 0.002123764 13 1 -0.001310210 0.000951230 -0.001527987 14 1 0.002215103 0.000112858 0.001611204 15 1 0.002317098 0.005159798 0.000715315 16 1 -0.001760033 0.001109316 -0.002109074 ------------------------------------------------------------------- Cartesian Forces: Max 0.017888663 RMS 0.006174580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017991905 RMS 0.003664949 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.36D-02 DEPred=-1.21D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 2.4000D+00 1.5028D+00 Trust test= 1.13D+00 RLast= 5.01D-01 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01452 0.01601 0.02330 0.02398 Eigenvalues --- 0.03732 0.03759 0.04503 0.04520 0.05312 Eigenvalues --- 0.05525 0.05980 0.06489 0.06625 0.07075 Eigenvalues --- 0.07603 0.08272 0.08503 0.09072 0.10245 Eigenvalues --- 0.10706 0.12383 0.15174 0.15292 0.15929 Eigenvalues --- 0.17464 0.19623 0.20401 0.32873 0.36078 Eigenvalues --- 0.36145 0.36512 0.36526 0.36527 0.36554 Eigenvalues --- 0.36614 0.36615 0.36622 0.40216 0.44015 Eigenvalues --- 0.46503 0.49117 RFO step: Lambda=-5.60586282D-03 EMin= 6.46508330D-03 Quartic linear search produced a step of 0.30445. Iteration 1 RMS(Cart)= 0.03850823 RMS(Int)= 0.00529252 Iteration 2 RMS(Cart)= 0.00744778 RMS(Int)= 0.00079197 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00079194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55055 -0.01799 -0.02690 -0.01535 -0.04221 2.50834 R2 5.54485 0.00655 0.10013 0.14891 0.24835 5.79320 R3 2.06030 -0.00178 0.00434 -0.00782 -0.00348 2.05682 R4 2.06602 -0.00411 0.00473 -0.01473 -0.01000 2.05602 R5 2.87945 -0.01048 0.02216 -0.03115 -0.00869 2.87076 R6 2.06349 -0.00114 0.00354 -0.00572 -0.00219 2.06130 R7 3.02971 -0.00067 -0.01617 -0.04130 -0.05678 2.97293 R8 2.07563 -0.00177 0.00578 -0.00696 -0.00118 2.07445 R9 2.07775 -0.00312 0.00638 -0.01091 -0.00453 2.07322 R10 2.87945 -0.01048 0.02216 -0.03115 -0.00869 2.87076 R11 2.07775 -0.00312 0.00638 -0.01091 -0.00453 2.07322 R12 2.07563 -0.00177 0.00578 -0.00696 -0.00118 2.07445 R13 2.55055 -0.01799 -0.02690 -0.01535 -0.04221 2.50834 R14 2.06349 -0.00114 0.00354 -0.00572 -0.00219 2.06130 R15 2.06602 -0.00411 0.00473 -0.01473 -0.01000 2.05602 R16 2.06030 -0.00178 0.00434 -0.00782 -0.00348 2.05682 A1 1.56996 -0.00306 -0.00966 -0.04666 -0.05653 1.51342 A2 2.12698 -0.00049 0.00631 -0.00612 -0.00251 2.12447 A3 2.14635 -0.00086 -0.00403 -0.00726 -0.01086 2.13549 A4 1.35682 -0.00038 -0.01655 -0.01216 -0.02825 1.32857 A5 1.83147 0.00362 0.00089 0.04808 0.04889 1.88036 A6 2.00851 0.00135 0.00063 0.01421 0.01470 2.02321 A7 2.13783 0.00289 -0.01132 0.02440 0.01191 2.14974 A8 2.07069 -0.00140 0.00477 -0.00334 -0.00012 2.07056 A9 2.03283 -0.00054 0.00993 0.00184 0.01016 2.04299 A10 2.02194 0.00015 0.00906 -0.00398 0.00568 2.02762 A11 1.89363 0.00112 -0.00831 0.00817 -0.00127 1.89236 A12 1.93133 -0.00213 -0.01901 -0.01102 -0.03067 1.90066 A13 1.87923 -0.00067 0.01875 -0.00430 0.01430 1.89352 A14 1.86186 0.00220 0.01320 0.01879 0.03181 1.89367 A15 1.86967 -0.00073 -0.01231 -0.00813 -0.02187 1.84781 A16 2.02194 0.00015 0.00906 -0.00398 0.00568 2.02762 A17 1.86186 0.00220 0.01319 0.01878 0.03181 1.89367 A18 1.87923 -0.00067 0.01875 -0.00430 0.01430 1.89352 A19 1.93133 -0.00213 -0.01901 -0.01102 -0.03067 1.90066 A20 1.89363 0.00112 -0.00831 0.00817 -0.00127 1.89236 A21 1.86967 -0.00073 -0.01231 -0.00813 -0.02187 1.84781 A22 2.13783 0.00289 -0.01132 0.02440 0.01191 2.14974 A23 2.03283 -0.00054 0.00993 0.00184 0.01016 2.04299 A24 2.07069 -0.00140 0.00477 -0.00334 -0.00012 2.07056 A25 1.56996 -0.00306 -0.00966 -0.04666 -0.05653 1.51342 A26 1.83147 0.00362 0.00089 0.04808 0.04889 1.88036 A27 1.35682 -0.00038 -0.01655 -0.01216 -0.02825 1.32857 A28 2.14635 -0.00086 -0.00403 -0.00726 -0.01086 2.13549 A29 2.12698 -0.00049 0.00631 -0.00612 -0.00251 2.12447 A30 2.00851 0.00135 0.00063 0.01421 0.01470 2.02321 D1 -1.02821 -0.00098 -0.00080 -0.03028 -0.03015 -1.05836 D2 1.79564 0.00240 0.01303 0.05435 0.06805 1.86370 D3 0.28933 -0.00332 -0.02695 -0.07371 -0.10048 0.18885 D4 3.11318 0.00006 -0.01312 0.01092 -0.00228 3.11091 D5 -2.91072 -0.00309 0.00582 -0.05516 -0.04928 -2.95999 D6 -0.08686 0.00028 0.01965 0.02947 0.04892 -0.03794 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16894 0.00123 0.00729 0.01397 0.02245 -2.14649 D9 2.14178 0.00034 0.01016 0.00747 0.01944 2.16122 D10 -2.14177 -0.00034 -0.01016 -0.00747 -0.01944 -2.16122 D11 1.97247 0.00089 -0.00286 0.00651 0.00301 1.97548 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16894 -0.00123 -0.00729 -0.01397 -0.02245 2.14649 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97247 -0.00089 0.00286 -0.00651 -0.00301 -1.97548 D16 1.25834 0.00204 0.01392 0.05044 0.06500 1.32334 D17 -0.85669 0.00195 -0.01009 0.05250 0.04328 -0.81341 D18 -2.90317 0.00338 0.02347 0.06376 0.08690 -2.81627 D19 -1.57194 -0.00110 0.00120 -0.03149 -0.03001 -1.60195 D20 2.59622 -0.00119 -0.02281 -0.02943 -0.05173 2.54449 D21 0.54974 0.00024 0.01075 -0.01817 -0.00810 0.54164 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15837 -0.00096 -0.00850 -0.00240 -0.01113 2.14724 D24 -2.12273 -0.00104 -0.00841 -0.00464 -0.01341 -2.13613 D25 2.12273 0.00104 0.00842 0.00464 0.01341 2.13614 D26 -2.00209 0.00008 -0.00008 0.00224 0.00228 -1.99981 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.15836 0.00096 0.00850 0.00240 0.01113 -2.14723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00209 -0.00008 0.00008 -0.00224 -0.00228 1.99982 D31 -1.25834 -0.00204 -0.01392 -0.05044 -0.06500 -1.32334 D32 1.57194 0.00110 -0.00120 0.03149 0.03000 1.60194 D33 2.90317 -0.00338 -0.02347 -0.06376 -0.08690 2.81626 D34 -0.54974 -0.00024 -0.01075 0.01817 0.00810 -0.54164 D35 0.85669 -0.00195 0.01009 -0.05250 -0.04328 0.81341 D36 -2.59622 0.00119 0.02281 0.02943 0.05173 -2.54449 D37 1.02821 0.00098 0.00080 0.03028 0.03015 1.05836 D38 2.91072 0.00309 -0.00582 0.05516 0.04928 2.96000 D39 -0.28933 0.00332 0.02695 0.07371 0.10048 -0.18885 D40 -1.79565 -0.00240 -0.01303 -0.05435 -0.06805 -1.86370 D41 0.08686 -0.00028 -0.01965 -0.02947 -0.04892 0.03794 D42 -3.11319 -0.00006 0.01312 -0.01092 0.00228 -3.11091 Item Value Threshold Converged? Maximum Force 0.017992 0.000015 NO RMS Force 0.003665 0.000010 NO Maximum Displacement 0.218039 0.000060 NO RMS Displacement 0.044504 0.000040 NO Predicted change in Energy=-4.214306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532814 -1.194792 0.190696 2 6 0 -1.456701 -0.020677 -0.423746 3 6 0 -0.786604 1.196728 0.189993 4 6 0 0.786604 1.196727 0.189994 5 6 0 1.456701 -0.020678 -0.423747 6 6 0 1.532813 -1.194793 0.190693 7 1 0 -1.271736 -1.308992 1.241154 8 1 0 -1.864266 -2.097695 -0.317880 9 1 0 -1.702698 0.030742 -1.485195 10 1 0 -1.134762 1.298994 1.226035 11 1 0 -1.134710 2.095763 -0.333638 12 1 0 1.134712 2.095763 -0.333634 13 1 0 1.134761 1.298990 1.226037 14 1 0 1.702698 0.030744 -1.485195 15 1 0 1.864265 -2.097696 -0.317884 16 1 0 1.271735 -1.308994 1.241151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327357 0.000000 3 C 2.505235 1.519139 0.000000 4 C 3.331527 2.625104 1.573208 0.000000 5 C 3.270059 2.913402 2.625104 1.519139 0.000000 6 C 3.065628 3.270058 3.331527 2.505235 1.327357 7 H 1.088424 2.113258 2.760240 3.408861 3.446160 8 H 1.088000 2.119273 3.503215 4.258905 3.918422 9 H 2.083123 1.090794 2.237187 3.219069 3.333334 10 H 2.729348 2.137044 1.097750 2.185289 3.343500 11 H 3.355766 2.142690 1.097101 2.184926 3.347066 12 H 4.268299 3.347068 2.184926 1.097101 2.142690 13 H 3.795634 3.343499 2.185289 1.097750 2.137044 14 H 3.844358 3.333335 3.219068 2.237187 1.090794 15 H 3.551624 3.918421 4.258905 3.503215 2.119274 16 H 2.996998 3.446158 3.408862 2.760240 2.113258 6 7 8 9 10 6 C 0.000000 7 H 2.997000 0.000000 8 H 3.551623 1.844920 0.000000 9 H 3.844356 3.068158 2.432894 0.000000 10 H 3.795638 2.611624 3.801756 3.046602 0.000000 11 H 4.268298 3.753812 4.256477 2.431667 1.751406 12 H 3.355766 4.456827 5.155503 3.693413 2.866692 13 H 2.729347 3.548665 4.786994 4.124367 2.269523 14 H 2.083123 4.251486 4.314639 3.405396 4.124368 15 H 1.088000 3.589868 3.728531 4.314636 4.786998 16 H 1.088424 2.543471 3.589865 4.251483 3.548670 11 12 13 14 15 11 H 0.000000 12 H 2.269422 0.000000 13 H 2.866694 1.751406 0.000000 14 H 3.693410 2.431668 3.046602 0.000000 15 H 5.155502 4.256477 3.801755 2.432895 0.000000 16 H 4.456827 3.753811 2.611622 3.068158 1.844920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532814 -1.191220 0.184363 2 6 0 -1.456701 -0.015461 -0.426926 3 6 0 -0.786604 1.200294 0.190079 4 6 0 0.786604 1.200293 0.190081 5 6 0 1.456701 -0.015460 -0.426925 6 6 0 1.532814 -1.191220 0.184362 7 1 0 -1.271736 -1.308238 1.234511 8 1 0 -1.864265 -2.092755 -0.326634 9 1 0 -1.702697 0.038807 -1.488232 10 1 0 -1.134763 1.299778 1.226392 11 1 0 -1.134710 2.100731 -0.331138 12 1 0 1.134712 2.100731 -0.331133 13 1 0 1.134760 1.299775 1.226395 14 1 0 1.702699 0.038810 -1.488231 15 1 0 1.864266 -2.092755 -0.326636 16 1 0 1.271735 -1.308240 1.234510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5828483 3.1483549 2.1352310 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2904552447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000891 0.000000 0.000000 Ang= 0.10 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.591421807 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009020371 -0.006580821 0.004216392 2 6 0.012507104 0.006594811 -0.002651906 3 6 -0.014173488 -0.001558401 -0.002584369 4 6 0.014173488 -0.001558432 -0.002584336 5 6 -0.012507098 0.006594834 -0.002651898 6 6 0.009020377 -0.006580818 0.004216361 7 1 0.000801331 -0.000296696 -0.000513602 8 1 -0.002756600 0.001221816 0.000585000 9 1 -0.000902535 0.001196001 0.000476873 10 1 0.001561242 -0.000373810 -0.000521335 11 1 0.000284389 -0.000202883 0.000992938 12 1 -0.000284396 -0.000202876 0.000992949 13 1 -0.001561240 -0.000373828 -0.000521338 14 1 0.000902534 0.001195991 0.000476877 15 1 0.002756596 0.001221816 0.000584997 16 1 -0.000801334 -0.000296705 -0.000513603 ------------------------------------------------------------------- Cartesian Forces: Max 0.014173488 RMS 0.004900070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007262345 RMS 0.001943225 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -5.04D-03 DEPred=-4.21D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.5274D+00 1.2226D+00 Trust test= 1.19D+00 RLast= 4.08D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.01102 0.01449 0.02292 0.02356 Eigenvalues --- 0.03579 0.03587 0.04342 0.04342 0.04798 Eigenvalues --- 0.05481 0.05914 0.06309 0.06391 0.06847 Eigenvalues --- 0.07739 0.08638 0.08701 0.09063 0.10417 Eigenvalues --- 0.11100 0.12609 0.15544 0.15582 0.15652 Eigenvalues --- 0.17531 0.19546 0.19825 0.30432 0.36039 Eigenvalues --- 0.36145 0.36518 0.36526 0.36527 0.36554 Eigenvalues --- 0.36608 0.36614 0.36615 0.40202 0.44030 Eigenvalues --- 0.46487 0.67012 RFO step: Lambda=-3.87880506D-03 EMin= 6.38678443D-03 Quartic linear search produced a step of 0.50251. Iteration 1 RMS(Cart)= 0.03756811 RMS(Int)= 0.01319515 Iteration 2 RMS(Cart)= 0.01852740 RMS(Int)= 0.00115278 Iteration 3 RMS(Cart)= 0.00006681 RMS(Int)= 0.00115211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50834 0.00726 -0.02121 0.01726 -0.00387 2.50447 R2 5.79320 0.00624 0.12480 0.20160 0.32575 6.11895 R3 2.05682 -0.00027 -0.00175 -0.00120 -0.00294 2.05388 R4 2.05602 -0.00045 -0.00502 -0.00162 -0.00665 2.04937 R5 2.87076 -0.00560 -0.00437 -0.00864 -0.01273 2.85803 R6 2.06130 -0.00020 -0.00110 -0.00154 -0.00264 2.05867 R7 2.97293 0.00546 -0.02853 0.06722 0.03934 3.01227 R8 2.07445 -0.00103 -0.00059 -0.00343 -0.00402 2.07043 R9 2.07322 -0.00073 -0.00228 -0.00222 -0.00450 2.06872 R10 2.87076 -0.00560 -0.00437 -0.00864 -0.01273 2.85803 R11 2.07322 -0.00073 -0.00228 -0.00222 -0.00450 2.06872 R12 2.07445 -0.00103 -0.00059 -0.00343 -0.00402 2.07043 R13 2.50834 0.00726 -0.02121 0.01726 -0.00387 2.50447 R14 2.06130 -0.00020 -0.00110 -0.00154 -0.00264 2.05867 R15 2.05602 -0.00045 -0.00502 -0.00162 -0.00665 2.04937 R16 2.05682 -0.00027 -0.00175 -0.00120 -0.00294 2.05388 A1 1.51342 -0.00174 -0.02841 -0.03932 -0.06734 1.44608 A2 2.12447 -0.00006 -0.00126 -0.00020 -0.00487 2.11960 A3 2.13549 -0.00011 -0.00546 -0.00120 -0.00539 2.13010 A4 1.32857 0.00041 -0.01420 -0.01604 -0.02970 1.29887 A5 1.88036 0.00216 0.02457 0.03232 0.05625 1.93661 A6 2.02321 0.00017 0.00739 0.00158 0.00924 2.03245 A7 2.14974 0.00252 0.00599 0.01403 0.01724 2.16697 A8 2.07056 -0.00024 -0.00006 0.00702 0.00369 2.07425 A9 2.04299 -0.00183 0.00510 -0.00598 -0.00422 2.03876 A10 2.02762 -0.00074 0.00286 -0.01104 -0.00735 2.02028 A11 1.89236 0.00065 -0.00064 0.00317 0.00218 1.89454 A12 1.90066 0.00073 -0.01541 0.01362 -0.00209 1.89857 A13 1.89352 -0.00065 0.00718 -0.00143 0.00569 1.89921 A14 1.89367 0.00002 0.01598 -0.00497 0.01060 1.90427 A15 1.84781 0.00004 -0.01099 0.00168 -0.00946 1.83835 A16 2.02762 -0.00074 0.00286 -0.01104 -0.00735 2.02028 A17 1.89367 0.00002 0.01598 -0.00497 0.01060 1.90427 A18 1.89352 -0.00065 0.00718 -0.00143 0.00569 1.89921 A19 1.90066 0.00073 -0.01541 0.01362 -0.00209 1.89857 A20 1.89236 0.00065 -0.00064 0.00317 0.00218 1.89454 A21 1.84781 0.00004 -0.01099 0.00168 -0.00946 1.83835 A22 2.14974 0.00252 0.00599 0.01403 0.01724 2.16697 A23 2.04299 -0.00183 0.00510 -0.00598 -0.00422 2.03876 A24 2.07056 -0.00024 -0.00006 0.00702 0.00369 2.07425 A25 1.51342 -0.00174 -0.02841 -0.03932 -0.06734 1.44608 A26 1.88036 0.00216 0.02457 0.03232 0.05625 1.93661 A27 1.32857 0.00041 -0.01420 -0.01604 -0.02970 1.29886 A28 2.13549 -0.00011 -0.00546 -0.00120 -0.00539 2.13010 A29 2.12447 -0.00006 -0.00126 -0.00020 -0.00487 2.11960 A30 2.02321 0.00017 0.00739 0.00158 0.00924 2.03245 D1 -1.05836 -0.00141 -0.01515 -0.03759 -0.05224 -1.11060 D2 1.86370 0.00080 0.03420 0.04361 0.07851 1.94221 D3 0.18885 -0.00206 -0.05049 -0.08326 -0.13358 0.05528 D4 3.11091 0.00015 -0.00114 -0.00207 -0.00282 3.10808 D5 -2.95999 -0.00283 -0.02476 -0.05044 -0.07561 -3.03560 D6 -0.03794 -0.00062 0.02459 0.03076 0.05515 0.01721 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.14649 0.00042 0.01128 0.01030 0.02343 -2.12306 D9 2.16122 0.00042 0.00977 0.01676 0.02924 2.19046 D10 -2.16122 -0.00042 -0.00977 -0.01677 -0.02924 -2.19046 D11 1.97548 0.00000 0.00151 -0.00647 -0.00582 1.96966 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.14649 -0.00042 -0.01128 -0.01030 -0.02343 2.12306 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97548 0.00000 -0.00151 0.00647 0.00581 -1.96966 D16 1.32334 0.00129 0.03266 0.05328 0.08633 1.40967 D17 -0.81341 0.00215 0.02175 0.06045 0.08231 -0.73111 D18 -2.81627 0.00137 0.04367 0.04964 0.09340 -2.72287 D19 -1.60195 -0.00106 -0.01508 -0.02820 -0.04285 -1.64479 D20 2.54449 -0.00020 -0.02599 -0.02102 -0.04688 2.49762 D21 0.54164 -0.00098 -0.00407 -0.03183 -0.03579 0.50585 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.14724 0.00045 -0.00559 0.00612 0.00042 2.14765 D24 -2.13613 0.00018 -0.00674 0.00477 -0.00217 -2.13830 D25 2.13614 -0.00018 0.00674 -0.00477 0.00217 2.13831 D26 -1.99981 0.00027 0.00114 0.00136 0.00258 -1.99723 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.14723 -0.00045 0.00559 -0.00612 -0.00042 -2.14765 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99982 -0.00027 -0.00114 -0.00136 -0.00258 1.99723 D31 -1.32334 -0.00129 -0.03266 -0.05328 -0.08633 -1.40967 D32 1.60194 0.00106 0.01508 0.02820 0.04285 1.64479 D33 2.81626 -0.00137 -0.04367 -0.04964 -0.09340 2.72287 D34 -0.54164 0.00098 0.00407 0.03183 0.03578 -0.50586 D35 0.81341 -0.00215 -0.02175 -0.06045 -0.08231 0.73111 D36 -2.54449 0.00020 0.02599 0.02102 0.04687 -2.49762 D37 1.05836 0.00141 0.01515 0.03759 0.05224 1.11060 D38 2.96000 0.00283 0.02476 0.05044 0.07560 3.03560 D39 -0.18885 0.00206 0.05049 0.08326 0.13358 -0.05528 D40 -1.86370 -0.00080 -0.03420 -0.04361 -0.07851 -1.94221 D41 0.03794 0.00062 -0.02459 -0.03076 -0.05515 -0.01721 D42 -3.11091 -0.00015 0.00115 0.00207 0.00282 -3.10808 Item Value Threshold Converged? Maximum Force 0.007262 0.000015 NO RMS Force 0.001943 0.000010 NO Maximum Displacement 0.269609 0.000060 NO RMS Displacement 0.053175 0.000040 NO Predicted change in Energy=-3.059606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619005 -1.185624 0.197436 2 6 0 -1.454146 -0.030105 -0.430287 3 6 0 -0.797011 1.184792 0.185802 4 6 0 0.797012 1.184792 0.185802 5 6 0 1.454146 -0.030105 -0.430288 6 6 0 1.619004 -1.185625 0.197434 7 1 0 -1.327081 -1.313060 1.236579 8 1 0 -2.006937 -2.064034 -0.306552 9 1 0 -1.732398 0.041553 -1.481111 10 1 0 -1.150398 1.286456 1.217873 11 1 0 -1.155342 2.080092 -0.332319 12 1 0 1.155344 2.080092 -0.332316 13 1 0 1.150397 1.286453 1.217874 14 1 0 1.732398 0.041554 -1.481112 15 1 0 2.006935 -2.064035 -0.306556 16 1 0 1.327080 -1.313062 1.236576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325307 0.000000 3 C 2.508920 1.512404 0.000000 4 C 3.384693 2.631207 1.594024 0.000000 5 C 3.342682 2.908292 2.631207 1.512404 0.000000 6 C 3.238010 3.342681 3.384693 2.508920 1.325307 7 H 1.086866 2.107265 2.761227 3.443134 3.487069 8 H 1.084482 2.111340 3.501600 4.319654 4.016376 9 H 2.082389 1.089399 2.227228 3.237825 3.356103 10 H 2.715154 2.131203 1.095622 2.206334 3.351629 11 H 3.340737 2.133497 1.094719 2.209456 3.357373 12 H 4.317702 3.357375 2.209457 1.094719 2.133497 13 H 3.849941 3.351627 2.206334 1.095622 2.131203 14 H 3.944032 3.356103 3.237824 2.227228 1.089399 15 H 3.764712 4.016375 4.319654 3.501600 2.111340 16 H 3.126575 3.487067 3.443134 2.761227 2.107264 6 7 8 9 10 6 C 0.000000 7 H 3.126577 0.000000 8 H 3.764712 1.845920 0.000000 9 H 3.944030 3.063511 2.426615 0.000000 10 H 3.849944 2.605581 3.779328 3.028700 0.000000 11 H 4.317701 3.742248 4.230799 2.410053 1.741544 12 H 3.340736 4.487466 5.212913 3.716776 2.889531 13 H 2.715154 3.591061 4.849577 4.140629 2.300795 14 H 2.082389 4.310596 4.449238 3.464795 4.140629 15 H 1.084482 3.749786 4.013872 4.449235 4.849580 16 H 1.086866 2.654161 3.749783 4.310593 3.591064 11 12 13 14 15 11 H 0.000000 12 H 2.310686 0.000000 13 H 2.889532 1.741544 0.000000 14 H 3.716773 2.410054 3.028700 0.000000 15 H 5.212912 4.230799 3.779327 2.426615 0.000000 16 H 4.487465 3.742247 2.605579 3.063511 1.845920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619005 -1.180490 0.185315 2 6 0 -1.454146 -0.019769 -0.432736 3 6 0 -0.797012 1.189941 0.193477 4 6 0 0.797012 1.189940 0.193479 5 6 0 1.454146 -0.019769 -0.432736 6 6 0 1.619005 -1.180491 0.185315 7 1 0 -1.327082 -1.316601 1.223358 8 1 0 -2.006936 -2.054661 -0.325992 9 1 0 -1.732397 0.060662 -1.482925 10 1 0 -1.150399 1.282982 1.226361 11 1 0 -1.155342 2.089536 -0.317149 12 1 0 1.155344 2.089536 -0.317144 13 1 0 1.150396 1.282979 1.226364 14 1 0 1.732398 0.060663 -1.482925 15 1 0 2.006936 -2.054661 -0.325993 16 1 0 1.327080 -1.316602 1.223357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6503174 2.9888652 2.0750851 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0947786449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001693 0.000000 0.000000 Ang= -0.19 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.594868454 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002814110 -0.006368096 0.003744854 2 6 0.004155117 0.008282018 -0.002805775 3 6 -0.001332632 -0.000898464 -0.001554608 4 6 0.001332648 -0.000898494 -0.001554557 5 6 -0.004155123 0.008282045 -0.002805765 6 6 0.002814093 -0.006368115 0.003744856 7 1 -0.000794102 -0.000597558 0.001107108 8 1 -0.002809454 -0.000912907 -0.000073595 9 1 0.000344503 0.000284218 -0.000926679 10 1 0.002481595 -0.000970549 0.001182162 11 1 0.001464183 0.001181360 -0.000673492 12 1 -0.001464221 0.001181376 -0.000673483 13 1 -0.002481573 -0.000970571 0.001182155 14 1 -0.000344496 0.000284214 -0.000926674 15 1 0.002809457 -0.000912903 -0.000073613 16 1 0.000794115 -0.000597574 0.001107107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282045 RMS 0.002781782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009412436 RMS 0.001825118 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.45D-03 DEPred=-3.06D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 2.5274D+00 1.5218D+00 Trust test= 1.13D+00 RLast= 5.07D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.00870 0.01448 0.02262 0.02325 Eigenvalues --- 0.03368 0.03382 0.04116 0.04288 0.04861 Eigenvalues --- 0.05471 0.05915 0.06090 0.06503 0.06520 Eigenvalues --- 0.07581 0.08540 0.08872 0.09482 0.10396 Eigenvalues --- 0.11527 0.12683 0.15093 0.15802 0.15941 Eigenvalues --- 0.19342 0.19382 0.20453 0.29901 0.36067 Eigenvalues --- 0.36145 0.36526 0.36526 0.36527 0.36559 Eigenvalues --- 0.36603 0.36614 0.36615 0.40574 0.44098 Eigenvalues --- 0.46536 0.64829 RFO step: Lambda=-2.01100840D-03 EMin= 6.29589383D-03 Quartic linear search produced a step of 0.55080. Iteration 1 RMS(Cart)= 0.04387585 RMS(Int)= 0.01299729 Iteration 2 RMS(Cart)= 0.01816919 RMS(Int)= 0.00100703 Iteration 3 RMS(Cart)= 0.00006500 RMS(Int)= 0.00100633 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50447 0.00941 -0.00213 0.01513 0.01310 2.51757 R2 6.11895 0.00418 0.17942 0.14642 0.32529 6.44424 R3 2.05388 0.00092 -0.00162 0.00196 0.00033 2.05421 R4 2.04937 0.00178 -0.00366 0.00307 -0.00059 2.04878 R5 2.85803 -0.00196 -0.00701 -0.00171 -0.00847 2.84956 R6 2.05867 0.00082 -0.00145 0.00227 0.00081 2.05948 R7 3.01227 -0.00487 0.02167 -0.06929 -0.04707 2.96519 R8 2.07043 0.00022 -0.00221 0.00067 -0.00155 2.06888 R9 2.06872 0.00081 -0.00248 0.00083 -0.00165 2.06707 R10 2.85803 -0.00196 -0.00701 -0.00171 -0.00847 2.84956 R11 2.06872 0.00081 -0.00248 0.00083 -0.00165 2.06707 R12 2.07043 0.00022 -0.00221 0.00067 -0.00155 2.06888 R13 2.50447 0.00941 -0.00213 0.01513 0.01310 2.51757 R14 2.05867 0.00082 -0.00145 0.00227 0.00081 2.05948 R15 2.04937 0.00178 -0.00366 0.00307 -0.00059 2.04878 R16 2.05388 0.00092 -0.00162 0.00196 0.00033 2.05421 A1 1.44608 -0.00114 -0.03709 -0.03111 -0.06765 1.37843 A2 2.11960 0.00027 -0.00268 0.00107 -0.00425 2.11535 A3 2.13010 0.00011 -0.00297 -0.00025 -0.00106 2.12904 A4 1.29887 0.00097 -0.01636 0.00849 -0.00729 1.29158 A5 1.93661 0.00184 0.03098 0.04278 0.07317 2.00978 A6 2.03245 -0.00030 0.00509 -0.00005 0.00473 2.03718 A7 2.16697 0.00072 0.00949 0.00382 0.01105 2.17802 A8 2.07425 0.00009 0.00203 0.00031 -0.00032 2.07392 A9 2.03876 -0.00078 -0.00233 -0.00255 -0.00754 2.03123 A10 2.02028 0.00053 -0.00405 0.01142 0.00784 2.02812 A11 1.89454 0.00071 0.00120 -0.00759 -0.00653 1.88801 A12 1.89857 0.00106 -0.00115 -0.00438 -0.00572 1.89285 A13 1.89921 -0.00168 0.00313 -0.00628 -0.00311 1.89611 A14 1.90427 -0.00170 0.00584 0.00194 0.00749 1.91176 A15 1.83835 0.00116 -0.00521 0.00432 -0.00086 1.83749 A16 2.02028 0.00053 -0.00405 0.01142 0.00784 2.02812 A17 1.90427 -0.00170 0.00584 0.00194 0.00749 1.91176 A18 1.89921 -0.00168 0.00313 -0.00628 -0.00311 1.89611 A19 1.89857 0.00106 -0.00115 -0.00438 -0.00572 1.89285 A20 1.89454 0.00071 0.00120 -0.00759 -0.00653 1.88801 A21 1.83835 0.00116 -0.00521 0.00432 -0.00086 1.83749 A22 2.16697 0.00072 0.00949 0.00382 0.01105 2.17802 A23 2.03876 -0.00078 -0.00233 -0.00255 -0.00754 2.03123 A24 2.07425 0.00009 0.00203 0.00031 -0.00032 2.07392 A25 1.44608 -0.00114 -0.03709 -0.03111 -0.06765 1.37843 A26 1.93661 0.00184 0.03098 0.04278 0.07317 2.00978 A27 1.29886 0.00097 -0.01636 0.00849 -0.00729 1.29158 A28 2.13010 0.00011 -0.00297 -0.00025 -0.00106 2.12904 A29 2.11960 0.00027 -0.00268 0.00107 -0.00425 2.11535 A30 2.03245 -0.00030 0.00509 -0.00005 0.00473 2.03718 D1 -1.11060 0.00000 -0.02877 -0.00689 -0.03507 -1.14567 D2 1.94221 0.00044 0.04324 0.01496 0.05906 2.00126 D3 0.05528 0.00027 -0.07357 -0.01918 -0.09270 -0.03742 D4 3.10808 0.00071 -0.00155 0.00267 0.00143 3.10951 D5 -3.03560 -0.00149 -0.04164 -0.03819 -0.08027 -3.11587 D6 0.01721 -0.00104 0.03038 -0.01634 0.01385 0.03106 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12306 0.00015 0.01290 0.00806 0.02321 -2.09985 D9 2.19046 0.00044 0.01611 0.01162 0.02995 2.22041 D10 -2.19046 -0.00044 -0.01611 -0.01162 -0.02995 -2.22041 D11 1.96966 -0.00030 -0.00320 -0.00356 -0.00674 1.96292 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12306 -0.00015 -0.01290 -0.00806 -0.02320 2.09986 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.96966 0.00030 0.00320 0.00356 0.00674 -1.96292 D16 1.40967 0.00070 0.04755 0.03092 0.07858 1.48825 D17 -0.73111 0.00198 0.04533 0.03708 0.08230 -0.64880 D18 -2.72287 -0.00031 0.05144 0.03825 0.08962 -2.63325 D19 -1.64479 0.00023 -0.02360 0.00935 -0.01378 -1.65857 D20 2.49762 0.00151 -0.02582 0.01552 -0.01005 2.48756 D21 0.50585 -0.00079 -0.01971 0.01668 -0.00274 0.50311 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.14765 0.00044 0.00023 0.00405 0.00423 2.15188 D24 -2.13830 0.00001 -0.00119 0.00684 0.00551 -2.13279 D25 2.13831 -0.00001 0.00119 -0.00684 -0.00551 2.13280 D26 -1.99723 0.00042 0.00142 -0.00279 -0.00128 -1.99851 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.14765 -0.00044 -0.00023 -0.00405 -0.00423 -2.15188 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99723 -0.00042 -0.00142 0.00279 0.00129 1.99852 D31 -1.40967 -0.00070 -0.04755 -0.03092 -0.07858 -1.48825 D32 1.64479 -0.00023 0.02360 -0.00935 0.01378 1.65857 D33 2.72287 0.00031 -0.05144 -0.03825 -0.08962 2.63325 D34 -0.50586 0.00079 0.01971 -0.01668 0.00274 -0.50312 D35 0.73111 -0.00198 -0.04533 -0.03708 -0.08230 0.64880 D36 -2.49762 -0.00151 0.02582 -0.01552 0.01005 -2.48756 D37 1.11060 0.00000 0.02877 0.00689 0.03507 1.14567 D38 3.03560 0.00149 0.04164 0.03819 0.08027 3.11587 D39 -0.05528 -0.00027 0.07357 0.01918 0.09270 0.03742 D40 -1.94221 -0.00044 -0.04324 -0.01496 -0.05906 -2.00126 D41 -0.01721 0.00104 -0.03038 0.01634 -0.01386 -0.03106 D42 -3.10808 -0.00071 0.00155 -0.00267 -0.00143 -3.10951 Item Value Threshold Converged? Maximum Force 0.009412 0.000015 NO RMS Force 0.001825 0.000010 NO Maximum Displacement 0.300334 0.000060 NO RMS Displacement 0.059057 0.000040 NO Predicted change in Energy=-1.488482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705074 -1.174788 0.204005 2 6 0 -1.450370 -0.035609 -0.438068 3 6 0 -0.784556 1.168968 0.177977 4 6 0 0.784557 1.168967 0.177978 5 6 0 1.450371 -0.035609 -0.438069 6 6 0 1.705073 -1.174789 0.204002 7 1 0 -1.405479 -1.316842 1.239246 8 1 0 -2.165867 -2.022269 -0.290834 9 1 0 -1.740982 0.054046 -1.484603 10 1 0 -1.134458 1.261437 1.211231 11 1 0 -1.150335 2.065129 -0.331534 12 1 0 1.150338 2.065129 -0.331529 13 1 0 1.134457 1.261432 1.211233 14 1 0 1.740982 0.054047 -1.484604 15 1 0 2.165865 -2.022270 -0.290839 16 1 0 1.405478 -1.316845 1.239243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332238 0.000000 3 C 2.518178 1.507921 0.000000 4 C 3.419375 2.612550 1.569113 0.000000 5 C 3.415672 2.900741 2.612550 1.507921 0.000000 6 C 3.410147 3.415671 3.419376 2.518178 1.332238 7 H 1.087042 2.111150 2.773282 3.478763 3.551171 8 H 1.084168 2.116703 3.508817 4.371358 4.128640 9 H 2.088712 1.089830 2.218552 3.222666 3.359762 10 H 2.697276 2.121866 1.094805 2.181463 3.329243 11 H 3.330405 2.124728 1.093846 2.192377 3.344865 12 H 4.351693 3.344867 2.192377 1.093846 2.124728 13 H 3.874612 3.329241 2.181464 1.094805 2.121866 14 H 4.029484 3.359763 3.222665 2.218553 1.089830 15 H 3.993403 4.128639 4.371359 3.508817 2.116703 16 H 3.281376 3.551170 3.478764 2.773281 2.111150 6 7 8 9 10 6 C 0.000000 7 H 3.281378 0.000000 8 H 3.993402 1.848503 0.000000 9 H 4.029481 3.067776 2.432426 0.000000 10 H 3.874616 2.592636 3.755360 3.015492 0.000000 11 H 4.351692 3.737670 4.211862 2.392256 1.739625 12 H 3.330404 4.520759 5.263619 3.705910 2.871641 13 H 2.697275 3.619331 4.891936 4.122314 2.268916 14 H 2.088712 4.381657 4.582537 3.481964 4.122315 15 H 1.084168 3.948833 4.331732 4.582534 4.891941 16 H 1.087042 2.810957 3.948830 4.381654 3.619337 11 12 13 14 15 11 H 0.000000 12 H 2.300673 0.000000 13 H 2.871643 1.739625 0.000000 14 H 3.705906 2.392257 3.015492 0.000000 15 H 5.263618 4.211862 3.755360 2.432426 0.000000 16 H 4.520759 3.737669 2.592634 3.067776 1.848503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705074 -1.169223 0.182937 2 6 0 -1.450370 -0.018806 -0.438776 3 6 0 -0.784557 1.174626 0.198593 4 6 0 0.784557 1.174625 0.198595 5 6 0 1.450371 -0.018805 -0.438775 6 6 0 1.705074 -1.169223 0.182935 7 1 0 -1.405479 -1.329665 1.215488 8 1 0 -2.165866 -2.007770 -0.326896 9 1 0 -1.740981 0.089445 -1.483552 10 1 0 -1.134459 1.248705 1.233328 11 1 0 -1.150336 2.079705 -0.294900 12 1 0 1.150337 2.079706 -0.294894 13 1 0 1.134456 1.248701 1.233332 14 1 0 1.740983 0.089448 -1.483551 15 1 0 2.165866 -2.007770 -0.326898 16 1 0 1.405478 -1.329667 1.215486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7349507 2.8540379 2.0268616 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3328080508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003416 0.000000 0.000000 Ang= -0.39 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.596541916 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001334969 0.000901676 -0.000399293 2 6 -0.003454605 0.000672559 -0.000481347 3 6 -0.005662758 -0.000390441 0.000505630 4 6 0.005662774 -0.000390457 0.000505659 5 6 0.003454601 0.000672572 -0.000481360 6 6 -0.001334986 0.000901674 -0.000399290 7 1 -0.001933906 -0.000305419 0.001432732 8 1 -0.001492991 -0.001200452 -0.000450491 9 1 0.000976355 -0.000838749 -0.001040897 10 1 0.001448245 -0.000566885 0.001495917 11 1 0.000908425 0.001727719 -0.001062254 12 1 -0.000908413 0.001727731 -0.001062238 13 1 -0.001448260 -0.000566908 0.001495913 14 1 -0.000976361 -0.000838753 -0.001040904 15 1 0.001493007 -0.001200438 -0.000450505 16 1 0.001933903 -0.000305430 0.001432727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662774 RMS 0.001707123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004182862 RMS 0.001007917 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.67D-03 DEPred=-1.49D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.5594D+00 1.3906D+00 Trust test= 1.12D+00 RLast= 4.64D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.00717 0.01431 0.02191 0.02319 Eigenvalues --- 0.03054 0.03231 0.04003 0.04194 0.04886 Eigenvalues --- 0.05460 0.05875 0.05877 0.06153 0.06447 Eigenvalues --- 0.07454 0.08817 0.09090 0.09894 0.10476 Eigenvalues --- 0.11976 0.12938 0.14745 0.15820 0.16000 Eigenvalues --- 0.19178 0.19368 0.22222 0.31111 0.36067 Eigenvalues --- 0.36145 0.36526 0.36527 0.36527 0.36552 Eigenvalues --- 0.36602 0.36614 0.36615 0.40468 0.44156 Eigenvalues --- 0.46598 0.64554 RFO step: Lambda=-1.12812418D-03 EMin= 6.21844275D-03 Quartic linear search produced a step of 0.21261. Iteration 1 RMS(Cart)= 0.03726418 RMS(Int)= 0.00045138 Iteration 2 RMS(Cart)= 0.00044350 RMS(Int)= 0.00026944 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51757 0.00049 0.00278 -0.00149 0.00132 2.51889 R2 6.44424 0.00369 0.06916 0.11595 0.18496 6.62920 R3 2.05421 0.00087 0.00007 0.00095 0.00102 2.05523 R4 2.04878 0.00178 -0.00013 0.00313 0.00301 2.05179 R5 2.84956 0.00139 -0.00180 -0.00310 -0.00483 2.84473 R6 2.05948 0.00067 0.00017 0.00050 0.00068 2.06016 R7 2.96519 0.00418 -0.01001 0.04452 0.03466 2.99986 R8 2.06888 0.00090 -0.00033 0.00009 -0.00024 2.06864 R9 2.06707 0.00161 -0.00035 0.00212 0.00177 2.06884 R10 2.84956 0.00139 -0.00180 -0.00310 -0.00483 2.84473 R11 2.06707 0.00161 -0.00035 0.00212 0.00177 2.06884 R12 2.06888 0.00090 -0.00033 0.00009 -0.00024 2.06864 R13 2.51757 0.00049 0.00278 -0.00149 0.00132 2.51889 R14 2.05948 0.00067 0.00017 0.00050 0.00068 2.06016 R15 2.04878 0.00178 -0.00013 0.00313 0.00301 2.05179 R16 2.05421 0.00087 0.00007 0.00095 0.00102 2.05523 A1 1.37843 0.00034 -0.01438 -0.01590 -0.03030 1.34812 A2 2.11535 0.00082 -0.00090 0.00382 0.00265 2.11800 A3 2.12904 -0.00019 -0.00023 -0.00061 -0.00009 2.12895 A4 1.29158 0.00134 -0.00155 0.02306 0.02150 1.31308 A5 2.00978 0.00018 0.01556 0.02264 0.03819 2.04797 A6 2.03718 -0.00053 0.00101 -0.00154 -0.00140 2.03578 A7 2.17802 -0.00099 0.00235 -0.00461 -0.00262 2.17541 A8 2.07392 0.00008 -0.00007 0.00056 0.00010 2.07403 A9 2.03123 0.00091 -0.00160 0.00401 0.00203 2.03326 A10 2.02812 -0.00004 0.00167 -0.00075 0.00092 2.02903 A11 1.88801 0.00064 -0.00139 0.00935 0.00789 1.89591 A12 1.89285 0.00098 -0.00122 0.01182 0.01058 1.90343 A13 1.89611 -0.00096 -0.00066 -0.02007 -0.02073 1.87537 A14 1.91176 -0.00131 0.00159 -0.01132 -0.00976 1.90201 A15 1.83749 0.00081 -0.00018 0.01268 0.01231 1.84979 A16 2.02812 -0.00004 0.00167 -0.00075 0.00092 2.02903 A17 1.91176 -0.00131 0.00159 -0.01132 -0.00976 1.90201 A18 1.89611 -0.00096 -0.00066 -0.02007 -0.02073 1.87537 A19 1.89285 0.00098 -0.00122 0.01182 0.01058 1.90343 A20 1.88801 0.00064 -0.00139 0.00935 0.00789 1.89591 A21 1.83749 0.00081 -0.00018 0.01269 0.01231 1.84979 A22 2.17802 -0.00099 0.00235 -0.00461 -0.00262 2.17541 A23 2.03123 0.00091 -0.00160 0.00401 0.00203 2.03326 A24 2.07392 0.00008 -0.00007 0.00056 0.00010 2.07403 A25 1.37843 0.00034 -0.01438 -0.01590 -0.03030 1.34813 A26 2.00978 0.00018 0.01556 0.02264 0.03819 2.04797 A27 1.29158 0.00134 -0.00155 0.02306 0.02150 1.31307 A28 2.12904 -0.00019 -0.00023 -0.00061 -0.00009 2.12895 A29 2.11535 0.00082 -0.00090 0.00382 0.00265 2.11800 A30 2.03718 -0.00053 0.00101 -0.00154 -0.00140 2.03578 D1 -1.14567 0.00008 -0.00746 -0.01211 -0.01922 -1.16489 D2 2.00126 -0.00058 0.01256 -0.00244 0.01043 2.01169 D3 -0.03742 0.00163 -0.01971 0.00311 -0.01669 -0.05411 D4 3.10951 0.00098 0.00030 0.01278 0.01296 3.12247 D5 -3.11587 -0.00032 -0.01707 -0.02933 -0.04641 3.12090 D6 0.03106 -0.00098 0.00295 -0.01966 -0.01676 0.01430 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09985 0.00005 0.00493 0.00641 0.01209 -2.08776 D9 2.22041 0.00014 0.00637 0.00176 0.00818 2.22859 D10 -2.22041 -0.00014 -0.00637 -0.00176 -0.00818 -2.22859 D11 1.96292 -0.00008 -0.00143 0.00465 0.00391 1.96683 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09986 -0.00005 -0.00493 -0.00641 -0.01209 2.08776 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.96292 0.00008 0.00143 -0.00465 -0.00391 -1.96683 D16 1.48825 0.00012 0.01671 0.02435 0.04103 1.52928 D17 -0.64880 0.00091 0.01750 0.04392 0.06145 -0.58735 D18 -2.63325 -0.00085 0.01905 0.01836 0.03734 -2.59591 D19 -1.65857 0.00076 -0.00293 0.01489 0.01201 -1.64657 D20 2.48756 0.00155 -0.00214 0.03445 0.03243 2.51999 D21 0.50311 -0.00022 -0.00058 0.00890 0.00831 0.51143 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15188 0.00021 0.00090 0.00601 0.00685 2.15873 D24 -2.13279 -0.00005 0.00117 0.00413 0.00529 -2.12750 D25 2.13280 0.00005 -0.00117 -0.00412 -0.00528 2.12751 D26 -1.99851 0.00026 -0.00027 0.00188 0.00157 -1.99694 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.15188 -0.00021 -0.00090 -0.00601 -0.00685 -2.15873 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.99852 -0.00026 0.00027 -0.00188 -0.00157 1.99695 D31 -1.48825 -0.00012 -0.01671 -0.02435 -0.04103 -1.52928 D32 1.65857 -0.00076 0.00293 -0.01489 -0.01201 1.64656 D33 2.63325 0.00085 -0.01905 -0.01836 -0.03734 2.59591 D34 -0.50312 0.00022 0.00058 -0.00890 -0.00831 -0.51143 D35 0.64880 -0.00091 -0.01750 -0.04392 -0.06145 0.58735 D36 -2.48756 -0.00155 0.00214 -0.03445 -0.03243 -2.51999 D37 1.14567 -0.00008 0.00746 0.01211 0.01922 1.16489 D38 3.11587 0.00032 0.01707 0.02933 0.04641 -3.12090 D39 0.03742 -0.00163 0.01971 -0.00311 0.01669 0.05411 D40 -2.00126 0.00058 -0.01256 0.00244 -0.01043 -2.01170 D41 -0.03106 0.00098 -0.00295 0.01966 0.01676 -0.01430 D42 -3.10951 -0.00098 -0.00030 -0.01278 -0.01296 -3.12247 Item Value Threshold Converged? Maximum Force 0.004183 0.000015 NO RMS Force 0.001008 0.000010 NO Maximum Displacement 0.164034 0.000060 NO RMS Displacement 0.037281 0.000040 NO Predicted change in Energy=-6.289695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754011 -1.166023 0.203750 2 6 0 -1.459650 -0.040522 -0.446885 3 6 0 -0.793728 1.158000 0.174577 4 6 0 0.793728 1.157999 0.174579 5 6 0 1.459650 -0.040522 -0.446886 6 6 0 1.754011 -1.166025 0.203746 7 1 0 -1.476811 -1.306155 1.246036 8 1 0 -2.252670 -1.998335 -0.283558 9 1 0 -1.741047 0.049068 -1.496314 10 1 0 -1.122010 1.239743 1.215665 11 1 0 -1.149735 2.064297 -0.325852 12 1 0 1.149738 2.064297 -0.325845 13 1 0 1.122008 1.239737 1.215668 14 1 0 1.741047 0.049070 -1.496315 15 1 0 2.252668 -1.998336 -0.283564 16 1 0 1.476810 -1.306159 1.246032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332939 0.000000 3 C 2.514772 1.505365 0.000000 4 C 3.448609 2.626858 1.587456 0.000000 5 C 3.466655 2.919300 2.626858 1.505365 0.000000 6 C 3.508022 3.466654 3.448610 2.514772 1.332939 7 H 1.087583 2.113788 2.772487 3.517872 3.618095 8 H 1.085759 2.118629 3.507257 4.410541 4.200122 9 H 2.089696 1.090189 2.217887 3.232135 3.369538 10 H 2.685351 2.125359 1.094676 2.181878 3.326879 11 H 3.328753 2.130953 1.094780 2.202012 3.354669 12 H 4.375752 3.354672 2.202012 1.094780 2.130953 13 H 3.883703 3.326876 2.181879 1.094676 2.125359 14 H 4.072113 3.369539 3.232134 2.217887 1.090189 15 H 4.121129 4.200121 4.410542 3.507257 2.118629 16 H 3.397675 3.618093 3.517874 2.772487 2.113788 6 7 8 9 10 6 C 0.000000 7 H 3.397677 0.000000 8 H 4.121128 1.849521 0.000000 9 H 4.072110 3.070331 2.434008 0.000000 10 H 3.883708 2.570682 3.743155 3.025846 0.000000 11 H 4.375751 3.733330 4.209897 2.404325 1.748408 12 H 3.328752 4.552968 5.299354 3.713191 2.866528 13 H 2.685350 3.638179 4.911338 4.119420 2.244018 14 H 2.089696 4.439790 4.648917 3.482094 4.119421 15 H 1.085759 4.089964 4.505338 4.648912 4.911343 16 H 1.087583 2.953621 4.089960 4.439786 3.638187 11 12 13 14 15 11 H 0.000000 12 H 2.299474 0.000000 13 H 2.866531 1.748408 0.000000 14 H 3.713185 2.404326 3.025846 0.000000 15 H 5.299351 4.209897 3.743154 2.434008 0.000000 16 H 4.552969 3.733329 2.570679 3.070331 1.849521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754011 -1.159290 0.183483 2 6 0 -1.459650 -0.021260 -0.444980 3 6 0 -0.793728 1.164859 0.199841 4 6 0 0.793728 1.164859 0.199844 5 6 0 1.459650 -0.021258 -0.444979 6 6 0 1.754011 -1.159290 0.183482 7 1 0 -1.476811 -1.319811 1.222824 8 1 0 -2.252669 -1.981896 -0.320035 9 1 0 -1.741046 0.088870 -1.492453 10 1 0 -1.122011 1.226193 1.242330 11 1 0 -1.149736 2.080785 -0.282740 12 1 0 1.149738 2.080786 -0.282731 13 1 0 1.122007 1.226188 1.242334 14 1 0 1.741048 0.088874 -1.492451 15 1 0 2.252669 -1.981896 -0.320038 16 1 0 1.476810 -1.319814 1.222822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7890939 2.7538052 1.9891934 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3803817549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 0.000000 0.000000 Ang= -0.06 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.597348412 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253969 0.000370787 -0.000759461 2 6 -0.004820042 0.000815995 0.000240053 3 6 0.003596264 0.000184406 0.000582410 4 6 -0.003596253 0.000184395 0.000582401 5 6 0.004820046 0.000816010 0.000240045 6 6 -0.000253971 0.000370787 -0.000759477 7 1 -0.001792036 0.000014408 0.001029970 8 1 0.000193546 -0.000802582 -0.000374840 9 1 0.001338480 -0.000896732 -0.000836902 10 1 -0.000065353 -0.000373116 0.000630551 11 1 0.000228436 0.000686839 -0.000511767 12 1 -0.000228409 0.000686848 -0.000511743 13 1 0.000065330 -0.000373140 0.000630554 14 1 -0.001338499 -0.000896737 -0.000836912 15 1 -0.000193522 -0.000802565 -0.000374845 16 1 0.001792015 0.000014398 0.001029960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820046 RMS 0.001410657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551094 RMS 0.000684832 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -8.06D-04 DEPred=-6.29D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.5594D+00 7.7350D-01 Trust test= 1.28D+00 RLast= 2.58D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00614 0.01432 0.01882 0.02320 Eigenvalues --- 0.03173 0.03203 0.04125 0.04217 0.05075 Eigenvalues --- 0.05353 0.05515 0.05731 0.06100 0.06434 Eigenvalues --- 0.07408 0.08741 0.09158 0.10407 0.10708 Eigenvalues --- 0.12112 0.12879 0.14570 0.15828 0.15991 Eigenvalues --- 0.18936 0.19312 0.23861 0.30104 0.36052 Eigenvalues --- 0.36145 0.36526 0.36527 0.36540 0.36561 Eigenvalues --- 0.36601 0.36614 0.36615 0.39884 0.44245 Eigenvalues --- 0.46632 0.64543 RFO step: Lambda=-8.88631856D-04 EMin= 5.25239328D-03 Quartic linear search produced a step of 0.54113. Iteration 1 RMS(Cart)= 0.04156582 RMS(Int)= 0.00582386 Iteration 2 RMS(Cart)= 0.00819950 RMS(Int)= 0.00033469 Iteration 3 RMS(Cart)= 0.00001374 RMS(Int)= 0.00033461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51889 0.00003 0.00072 0.00299 0.00376 2.52265 R2 6.62920 0.00255 0.10008 0.15661 0.25650 6.88570 R3 2.05523 0.00053 0.00055 0.00120 0.00175 2.05698 R4 2.05179 0.00070 0.00163 0.00210 0.00372 2.05551 R5 2.84473 0.00169 -0.00261 0.00985 0.00733 2.85205 R6 2.06016 0.00039 0.00037 0.00043 0.00080 2.06095 R7 2.99986 -0.00148 0.01876 -0.01955 -0.00059 2.99926 R8 2.06864 0.00059 -0.00013 0.00127 0.00113 2.06977 R9 2.06884 0.00073 0.00096 0.00219 0.00314 2.07198 R10 2.84473 0.00169 -0.00261 0.00985 0.00733 2.85205 R11 2.06884 0.00073 0.00096 0.00219 0.00314 2.07198 R12 2.06864 0.00059 -0.00013 0.00127 0.00113 2.06977 R13 2.51889 0.00003 0.00072 0.00299 0.00376 2.52265 R14 2.06016 0.00039 0.00037 0.00043 0.00080 2.06095 R15 2.05179 0.00070 0.00163 0.00210 0.00372 2.05551 R16 2.05523 0.00053 0.00055 0.00120 0.00175 2.05698 A1 1.34812 -0.00022 -0.01640 -0.02329 -0.03982 1.30830 A2 2.11800 0.00051 0.00143 0.00217 0.00382 2.12182 A3 2.12895 -0.00001 -0.00005 0.00197 0.00258 2.13153 A4 1.31308 0.00144 0.01163 0.02604 0.03742 1.35050 A5 2.04797 -0.00044 0.02067 0.00785 0.02862 2.07659 A6 2.03578 -0.00048 -0.00076 -0.00387 -0.00597 2.02981 A7 2.17541 -0.00035 -0.00142 -0.00065 -0.00206 2.17335 A8 2.07403 -0.00014 0.00006 -0.00013 -0.00018 2.07385 A9 2.03326 0.00052 0.00110 0.00129 0.00229 2.03555 A10 2.02903 0.00028 0.00050 0.01013 0.01057 2.03960 A11 1.89591 -0.00026 0.00427 -0.00991 -0.00564 1.89027 A12 1.90343 0.00024 0.00573 -0.00391 0.00186 1.90529 A13 1.87537 0.00033 -0.01122 0.00655 -0.00462 1.87075 A14 1.90201 -0.00084 -0.00528 -0.00429 -0.00961 1.89240 A15 1.84979 0.00027 0.00666 0.00083 0.00736 1.85715 A16 2.02903 0.00028 0.00050 0.01013 0.01057 2.03960 A17 1.90201 -0.00084 -0.00528 -0.00429 -0.00961 1.89240 A18 1.87537 0.00033 -0.01122 0.00655 -0.00462 1.87076 A19 1.90343 0.00024 0.00573 -0.00391 0.00186 1.90529 A20 1.89591 -0.00026 0.00427 -0.00991 -0.00564 1.89027 A21 1.84979 0.00027 0.00666 0.00083 0.00736 1.85715 A22 2.17541 -0.00035 -0.00142 -0.00065 -0.00206 2.17335 A23 2.03326 0.00052 0.00110 0.00129 0.00229 2.03555 A24 2.07403 -0.00014 0.00006 -0.00013 -0.00018 2.07385 A25 1.34813 -0.00022 -0.01640 -0.02329 -0.03982 1.30831 A26 2.04797 -0.00044 0.02067 0.00785 0.02862 2.07659 A27 1.31307 0.00144 0.01163 0.02604 0.03742 1.35050 A28 2.12895 -0.00001 -0.00005 0.00197 0.00258 2.13153 A29 2.11800 0.00051 0.00143 0.00217 0.00382 2.12182 A30 2.03578 -0.00048 -0.00076 -0.00387 -0.00597 2.02981 D1 -1.16489 0.00018 -0.01040 -0.00296 -0.01284 -1.17773 D2 2.01169 -0.00085 0.00564 -0.02124 -0.01515 1.99655 D3 -0.05411 0.00158 -0.00903 0.01112 0.00192 -0.05220 D4 3.12247 0.00055 0.00701 -0.00715 -0.00039 3.12208 D5 3.12090 0.00082 -0.02511 0.00129 -0.02375 3.09716 D6 0.01430 -0.00021 -0.00907 -0.01699 -0.02605 -0.01175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08776 0.00012 0.00654 0.00837 0.01555 -2.07221 D9 2.22859 -0.00001 0.00443 0.00156 0.00551 2.23411 D10 -2.22859 0.00001 -0.00443 -0.00156 -0.00551 -2.23410 D11 1.96683 0.00013 0.00212 0.00681 0.01004 1.97687 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08776 -0.00012 -0.00654 -0.00837 -0.01555 2.07222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.96683 -0.00013 -0.00211 -0.00681 -0.01003 -1.97686 D16 1.52928 0.00028 0.02220 0.02395 0.04616 1.57544 D17 -0.58735 -0.00014 0.03325 0.01606 0.04934 -0.53801 D18 -2.59591 -0.00045 0.02020 0.02251 0.04268 -2.55323 D19 -1.64657 0.00128 0.00650 0.04181 0.04838 -1.59819 D20 2.51999 0.00086 0.01755 0.03392 0.05156 2.57155 D21 0.51143 0.00055 0.00450 0.04037 0.04490 0.55633 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.15873 -0.00017 0.00371 -0.00125 0.00238 2.16111 D24 -2.12750 -0.00010 0.00286 0.00098 0.00382 -2.12368 D25 2.12751 0.00010 -0.00286 -0.00098 -0.00382 2.12369 D26 -1.99694 -0.00007 0.00085 -0.00223 -0.00144 -1.99838 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.15873 0.00017 -0.00371 0.00125 -0.00237 -2.16110 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 1.99695 0.00007 -0.00085 0.00223 0.00145 1.99840 D31 -1.52928 -0.00028 -0.02220 -0.02395 -0.04617 -1.57545 D32 1.64656 -0.00128 -0.00650 -0.04181 -0.04838 1.59818 D33 2.59591 0.00045 -0.02021 -0.02251 -0.04269 2.55322 D34 -0.51143 -0.00055 -0.00450 -0.04037 -0.04490 -0.55633 D35 0.58735 0.00014 -0.03325 -0.01606 -0.04935 0.53800 D36 -2.51999 -0.00086 -0.01755 -0.03392 -0.05156 -2.57155 D37 1.16489 -0.00018 0.01040 0.00296 0.01284 1.17773 D38 -3.12090 -0.00082 0.02511 -0.00129 0.02375 -3.09716 D39 0.05411 -0.00158 0.00903 -0.01112 -0.00192 0.05220 D40 -2.01170 0.00085 -0.00565 0.02124 0.01515 -1.99655 D41 -0.01430 0.00021 0.00907 0.01699 0.02605 0.01175 D42 -3.12247 -0.00055 -0.00701 0.00715 0.00039 -3.12208 Item Value Threshold Converged? Maximum Force 0.002551 0.000015 NO RMS Force 0.000685 0.000010 NO Maximum Displacement 0.202591 0.000060 NO RMS Displacement 0.048355 0.000040 NO Predicted change in Energy=-5.507277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821878 -1.153296 0.203113 2 6 0 -1.475481 -0.044332 -0.454338 3 6 0 -0.793571 1.145695 0.175459 4 6 0 0.793571 1.145693 0.175463 5 6 0 1.475481 -0.044331 -0.454339 6 6 0 1.821878 -1.153298 0.203107 7 1 0 -1.584017 -1.289058 1.256603 8 1 0 -2.348888 -1.972243 -0.281389 9 1 0 -1.720155 0.036767 -1.514049 10 1 0 -1.117206 1.214848 1.219541 11 1 0 -1.140143 2.061692 -0.317521 12 1 0 1.140147 2.061692 -0.317509 13 1 0 1.117202 1.214838 1.219546 14 1 0 1.720156 0.036773 -1.514050 15 1 0 2.348887 -1.972244 -0.281398 16 1 0 1.584016 -1.289064 1.256597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334929 0.000000 3 C 2.518639 1.509241 0.000000 4 C 3.482340 2.638447 1.587142 0.000000 5 C 3.540427 2.950962 2.638447 1.509241 0.000000 6 C 3.643756 3.540425 3.482342 2.518639 1.334929 7 H 1.088508 2.118594 2.778794 3.570686 3.719838 8 H 1.087729 2.123580 3.514151 4.450313 4.286322 9 H 2.091708 1.090610 2.223222 3.225366 3.367737 10 H 2.671666 2.125033 1.095276 2.178520 3.333081 11 H 3.327457 2.136938 1.096445 2.195754 3.360884 12 H 4.402362 3.360888 2.195754 1.096445 2.136938 13 H 3.908886 3.333077 2.178520 1.095276 2.125033 14 H 4.112289 3.367738 3.225364 2.223222 1.090610 15 H 4.277932 4.286320 4.450314 3.514151 2.123580 16 H 3.567685 3.719836 3.570690 2.778794 2.118594 6 7 8 9 10 6 C 0.000000 7 H 3.567688 0.000000 8 H 4.277931 1.848564 0.000000 9 H 4.112283 3.074550 2.439443 0.000000 10 H 3.908896 2.547318 3.731940 3.037094 0.000000 11 H 4.402360 3.728594 4.211294 2.422481 1.755058 12 H 3.327456 4.596349 5.333602 3.703155 2.859250 13 H 2.671664 3.683402 4.942071 4.112297 2.234408 14 H 2.091709 4.511308 4.702416 3.440311 4.112299 15 H 1.087729 4.277840 4.697774 4.702409 4.942081 16 H 1.088508 3.168033 4.277835 4.511303 3.683415 11 12 13 14 15 11 H 0.000000 12 H 2.280290 0.000000 13 H 2.859255 1.755058 0.000000 14 H 3.703146 2.422482 3.037094 0.000000 15 H 5.333598 4.211294 3.731939 2.439443 0.000000 16 H 4.596352 3.728592 2.547315 3.074550 1.848564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821878 -1.145684 0.185687 2 6 0 -1.475480 -0.024615 -0.450904 3 6 0 -0.793571 1.153423 0.201044 4 6 0 0.793570 1.153422 0.201049 5 6 0 1.475481 -0.024613 -0.450902 6 6 0 1.821878 -1.145684 0.185685 7 1 0 -1.584017 -1.301128 1.236453 8 1 0 -2.348887 -1.955424 -0.314049 9 1 0 -1.720153 0.076293 -1.508913 10 1 0 -1.117207 1.203033 1.246237 11 1 0 -1.140143 2.078481 -0.274715 12 1 0 1.140147 2.078482 -0.274701 13 1 0 1.117200 1.203024 1.246244 14 1 0 1.720157 0.076300 -1.508910 15 1 0 2.348888 -1.955423 -0.314054 16 1 0 1.584016 -1.301133 1.236450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8582923 2.6304856 1.9399817 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1961673134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 0.000000 0.000000 Ang= 0.05 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.598182864 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605275 0.001162999 -0.001241618 2 6 -0.002650684 0.000194387 0.001479010 3 6 0.003159010 -0.001157546 -0.000065319 4 6 -0.003159007 -0.001157599 -0.000065311 5 6 0.002650696 0.000194427 0.001478991 6 6 0.000605309 0.001162981 -0.001241651 7 1 -0.001581560 0.000628843 0.000420159 8 1 0.001611712 0.000033205 -0.000446476 9 1 0.001063172 -0.000606614 -0.000343166 10 1 -0.000428080 0.000207870 -0.000062750 11 1 -0.000513995 -0.000463115 0.000260165 12 1 0.000514007 -0.000463100 0.000260203 13 1 0.000428071 0.000207831 -0.000062735 14 1 -0.001063207 -0.000606624 -0.000343181 15 1 -0.001611679 0.000033222 -0.000446467 16 1 0.001581511 0.000628833 0.000420147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159010 RMS 0.001156497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263023 RMS 0.000673312 Search for a local minimum. Step number 20 out of a maximum of 98 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 18 19 20 DE= -8.34D-04 DEPred=-5.51D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.5594D+00 9.7321D-01 Trust test= 1.52D+00 RLast= 3.24D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00294 0.00602 0.01434 0.01536 0.02320 Eigenvalues --- 0.03021 0.03188 0.04023 0.04181 0.04478 Eigenvalues --- 0.05184 0.05402 0.05627 0.06121 0.06901 Eigenvalues --- 0.07382 0.09167 0.09293 0.10464 0.12111 Eigenvalues --- 0.12272 0.12760 0.14405 0.15846 0.15992 Eigenvalues --- 0.18969 0.19295 0.23923 0.32629 0.36044 Eigenvalues --- 0.36145 0.36526 0.36527 0.36540 0.36590 Eigenvalues --- 0.36614 0.36614 0.36615 0.40643 0.44359 Eigenvalues --- 0.46710 0.68508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.68296175D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.31053 -1.31053 Iteration 1 RMS(Cart)= 0.06721049 RMS(Int)= 0.02714282 Iteration 2 RMS(Cart)= 0.03185500 RMS(Int)= 0.00464156 Iteration 3 RMS(Cart)= 0.00634084 RMS(Int)= 0.00111099 Iteration 4 RMS(Cart)= 0.00000649 RMS(Int)= 0.00111098 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52265 -0.00226 0.00493 -0.00313 0.00210 2.52474 R2 6.88570 0.00106 0.33615 0.12828 0.46355 7.34925 R3 2.05698 -0.00002 0.00229 -0.00033 0.00196 2.05894 R4 2.05551 -0.00061 0.00488 -0.00240 0.00248 2.05799 R5 2.85205 -0.00056 0.00960 -0.00980 0.00021 2.85226 R6 2.06095 0.00005 0.00104 0.00004 0.00108 2.06204 R7 2.99926 -0.00111 -0.00078 0.00485 0.00496 3.00422 R8 2.06977 0.00008 0.00149 -0.00067 0.00081 2.07058 R9 2.07198 -0.00034 0.00412 -0.00170 0.00242 2.07440 R10 2.85205 -0.00056 0.00960 -0.00980 0.00021 2.85226 R11 2.07198 -0.00034 0.00412 -0.00170 0.00242 2.07440 R12 2.06977 0.00008 0.00149 -0.00067 0.00081 2.07058 R13 2.52265 -0.00226 0.00493 -0.00313 0.00210 2.52474 R14 2.06095 0.00005 0.00104 0.00004 0.00108 2.06204 R15 2.05551 -0.00061 0.00488 -0.00240 0.00248 2.05799 R16 2.05698 -0.00002 0.00229 -0.00033 0.00196 2.05894 A1 1.30830 -0.00061 -0.05218 -0.02670 -0.07966 1.22865 A2 2.12182 0.00017 0.00501 -0.00259 0.00380 2.12562 A3 2.13153 -0.00001 0.00338 -0.00217 0.00278 2.13431 A4 1.35050 0.00146 0.04904 0.04367 0.09143 1.44193 A5 2.07659 -0.00092 0.03751 -0.00439 0.03323 2.10982 A6 2.02981 -0.00016 -0.00783 0.00487 -0.00725 2.02256 A7 2.17335 0.00004 -0.00269 -0.00267 -0.00481 2.16854 A8 2.07385 -0.00016 -0.00023 0.00051 -0.00005 2.07380 A9 2.03555 0.00013 0.00300 0.00247 0.00516 2.04071 A10 2.03960 0.00017 0.01386 0.00075 0.01448 2.05409 A11 1.89027 -0.00017 -0.00739 0.00793 0.00064 1.89091 A12 1.90529 -0.00046 0.00243 -0.00471 -0.00213 1.90315 A13 1.87075 0.00073 -0.00605 -0.00266 -0.00850 1.86226 A14 1.89240 -0.00007 -0.01259 -0.00090 -0.01364 1.87876 A15 1.85715 -0.00022 0.00964 -0.00042 0.00911 1.86626 A16 2.03960 0.00017 0.01386 0.00075 0.01448 2.05408 A17 1.89240 -0.00007 -0.01259 -0.00090 -0.01364 1.87876 A18 1.87076 0.00073 -0.00605 -0.00266 -0.00850 1.86226 A19 1.90529 -0.00046 0.00243 -0.00471 -0.00213 1.90315 A20 1.89027 -0.00017 -0.00739 0.00793 0.00064 1.89091 A21 1.85715 -0.00022 0.00964 -0.00042 0.00911 1.86626 A22 2.17335 0.00004 -0.00269 -0.00267 -0.00481 2.16854 A23 2.03555 0.00013 0.00301 0.00247 0.00516 2.04071 A24 2.07385 -0.00016 -0.00023 0.00051 -0.00005 2.07380 A25 1.30831 -0.00061 -0.05218 -0.02670 -0.07966 1.22865 A26 2.07659 -0.00092 0.03751 -0.00439 0.03323 2.10983 A27 1.35050 0.00146 0.04904 0.04367 0.09143 1.44192 A28 2.13153 -0.00001 0.00338 -0.00217 0.00278 2.13431 A29 2.12182 0.00017 0.00501 -0.00259 0.00380 2.12562 A30 2.02981 -0.00016 -0.00783 0.00487 -0.00725 2.02256 D1 -1.17773 -0.00018 -0.01683 -0.01598 -0.03093 -1.20866 D2 1.99655 -0.00083 -0.01985 -0.02762 -0.04583 1.95072 D3 -0.05220 0.00114 0.00251 0.02134 0.02321 -0.02899 D4 3.12208 0.00049 -0.00051 0.00970 0.00831 3.13039 D5 3.09716 0.00125 -0.03112 0.00435 -0.02632 3.07083 D6 -0.01175 0.00060 -0.03414 -0.00730 -0.04123 -0.05298 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.07221 0.00030 0.02038 0.01540 0.03725 -2.03496 D9 2.23411 -0.00026 0.00723 -0.01231 -0.00720 2.22691 D10 -2.23410 0.00026 -0.00722 0.01231 0.00720 -2.22690 D11 1.97687 0.00056 0.01315 0.02771 0.04445 2.02132 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.07222 -0.00030 -0.02037 -0.01540 -0.03724 2.03498 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -1.97686 -0.00056 -0.01315 -0.02771 -0.04444 -2.02130 D16 1.57544 0.00067 0.06050 0.03590 0.09661 1.67205 D17 -0.53801 -0.00028 0.06467 0.03260 0.09725 -0.44076 D18 -2.55323 0.00032 0.05594 0.03131 0.08723 -2.46600 D19 -1.59819 0.00130 0.06340 0.04728 0.11117 -1.48701 D20 2.57155 0.00035 0.06757 0.04399 0.11181 2.68336 D21 0.55633 0.00095 0.05885 0.04269 0.10179 0.65812 D22 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D23 2.16111 -0.00055 0.00312 -0.00652 -0.00363 2.15748 D24 -2.12368 -0.00047 0.00501 -0.00880 -0.00390 -2.12758 D25 2.12369 0.00047 -0.00500 0.00881 0.00391 2.12761 D26 -1.99838 -0.00008 -0.00189 0.00229 0.00027 -1.99811 D27 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D28 -2.16110 0.00055 -0.00311 0.00653 0.00365 -2.15745 D29 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D30 1.99840 0.00008 0.00189 -0.00228 -0.00026 1.99814 D31 -1.57545 -0.00067 -0.06050 -0.03590 -0.09662 -1.67207 D32 1.59818 -0.00130 -0.06341 -0.04729 -0.11118 1.48700 D33 2.55322 -0.00032 -0.05594 -0.03131 -0.08724 2.46598 D34 -0.55633 -0.00095 -0.05885 -0.04269 -0.10180 -0.65813 D35 0.53800 0.00028 -0.06467 -0.03261 -0.09725 0.44075 D36 -2.57155 -0.00035 -0.06757 -0.04399 -0.11181 -2.68337 D37 1.17773 0.00018 0.01683 0.01597 0.03092 1.20865 D38 -3.09716 -0.00125 0.03112 -0.00435 0.02632 -3.07084 D39 0.05220 -0.00114 -0.00251 -0.02134 -0.02321 0.02898 D40 -1.99655 0.00083 0.01985 0.02762 0.04583 -1.95073 D41 0.01175 -0.00060 0.03414 0.00729 0.04123 0.05297 D42 -3.12208 -0.00049 0.00051 -0.00970 -0.00831 -3.13039 Item Value Threshold Converged? Maximum Force 0.002263 0.000015 NO RMS Force 0.000673 0.000010 NO Maximum Displacement 0.416664 0.000060 NO RMS Displacement 0.092879 0.000040 NO Predicted change in Energy=-8.063550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944527 -1.123244 0.198293 2 6 0 -1.496269 -0.053638 -0.465035 3 6 0 -0.794884 1.115276 0.182915 4 6 0 0.794884 1.115272 0.182924 5 6 0 1.496270 -0.053635 -0.465037 6 6 0 1.944527 -1.123248 0.198281 7 1 0 -1.804505 -1.232187 1.273296 8 1 0 -2.503536 -1.919296 -0.291426 9 1 0 -1.653775 0.000638 -1.543425 10 1 0 -1.109742 1.168405 1.231063 11 1 0 -1.127619 2.044124 -0.298265 12 1 0 1.127626 2.044126 -0.298240 13 1 0 1.109732 1.168384 1.231075 14 1 0 1.653778 0.000651 -1.543426 15 1 0 2.503535 -1.919295 -0.291444 16 1 0 1.804505 -1.232199 1.273284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336037 0.000000 3 C 2.516523 1.509351 0.000000 4 C 3.537734 2.652467 1.589767 0.000000 5 C 3.663762 2.992539 2.652467 1.509351 0.000000 6 C 3.889054 3.663759 3.537739 2.516523 1.336037 7 H 1.089545 2.122683 2.778281 3.668283 3.912276 8 H 1.089042 2.127300 3.514700 4.507015 4.416930 9 H 2.093138 1.091182 2.227187 3.196658 3.329963 10 H 2.648611 2.125922 1.095706 2.174630 3.340873 11 H 3.308494 2.136428 1.097728 2.188681 3.363510 12 H 4.440373 3.363520 2.188680 1.097728 2.136428 13 H 3.955591 3.340864 2.174631 1.095706 2.125921 14 H 4.152653 3.329966 3.196653 2.227187 1.091182 15 H 4.545195 4.416927 4.507017 3.514700 2.127300 16 H 3.901631 3.912272 3.668292 2.778281 2.122683 6 7 8 9 10 6 C 0.000000 7 H 3.901637 0.000000 8 H 4.545192 1.846380 0.000000 9 H 4.152643 3.078392 2.444533 0.000000 10 H 3.955612 2.499464 3.714099 3.058993 0.000000 11 H 4.440369 3.696240 4.195461 2.450123 1.762398 12 H 3.308492 4.669191 5.375323 3.669132 2.848064 13 H 2.648608 3.775884 4.990739 4.086374 2.219473 14 H 2.093138 4.627476 4.747311 3.307554 4.086378 15 H 1.089042 4.634624 5.007071 4.747297 4.990760 16 H 1.089545 3.609011 4.634613 4.627466 3.775913 11 12 13 14 15 11 H 0.000000 12 H 2.255245 0.000000 13 H 2.848076 1.762399 0.000000 14 H 3.669111 2.450126 3.058994 0.000000 15 H 5.375315 4.195460 3.714097 2.444533 0.000000 16 H 4.669198 3.696236 2.499459 3.078392 1.846380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944527 -1.111445 0.195170 2 6 0 -1.496268 -0.036589 -0.459616 3 6 0 -0.794885 1.127127 0.197625 4 6 0 0.794882 1.127125 0.197636 5 6 0 1.496271 -0.036584 -0.459613 6 6 0 1.944527 -1.111446 0.195165 7 1 0 -1.804506 -1.228947 1.269272 8 1 0 -2.503534 -1.903571 -0.300874 9 1 0 -1.653773 0.026275 -1.537540 10 1 0 -1.109745 1.171906 1.246163 11 1 0 -1.127620 2.059778 -0.276142 12 1 0 1.127625 2.059782 -0.276113 13 1 0 1.109729 1.171887 1.246178 14 1 0 1.653781 0.026290 -1.537535 15 1 0 2.503537 -1.903567 -0.300884 16 1 0 1.804504 -1.228957 1.269266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0421593 2.4321553 1.8632263 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6405918786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004660 0.000000 0.000000 Ang= 0.53 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.599314075 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002975208 0.001821572 -0.000876385 2 6 0.000384682 -0.001570132 0.002198521 3 6 0.004430875 -0.000937424 -0.000789720 4 6 -0.004430859 -0.000937552 -0.000789667 5 6 -0.000384653 -0.001570052 0.002198430 6 6 0.002975275 0.001821551 -0.000876430 7 1 -0.000631285 0.001026452 -0.000450161 8 1 0.003119315 0.000130730 -0.000670916 9 1 0.000692607 -0.000018802 0.000267755 10 1 -0.001312033 0.000525526 -0.000816561 11 1 -0.001418927 -0.000977862 0.001137456 12 1 0.001418929 -0.000977839 0.001137540 13 1 0.001312039 0.000525449 -0.000816526 14 1 -0.000692669 -0.000018829 0.000267733 15 1 -0.003119250 0.000130778 -0.000670901 16 1 0.000631162 0.001026435 -0.000450169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430875 RMS 0.001592314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990817 RMS 0.000991098 Search for a local minimum. Step number 21 out of a maximum of 98 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 20 21 DE= -1.13D-03 DEPred=-8.06D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 2.5594D+00 1.8739D+00 Trust test= 1.40D+00 RLast= 6.25D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00163 0.00581 0.01441 0.01473 0.02319 Eigenvalues --- 0.02951 0.03192 0.03977 0.04031 0.04125 Eigenvalues --- 0.04879 0.05272 0.05663 0.06319 0.07162 Eigenvalues --- 0.07428 0.09554 0.09752 0.10536 0.12247 Eigenvalues --- 0.12478 0.12931 0.14048 0.15809 0.15998 Eigenvalues --- 0.18814 0.19275 0.23862 0.32856 0.36075 Eigenvalues --- 0.36145 0.36526 0.36527 0.36550 0.36581 Eigenvalues --- 0.36614 0.36614 0.36615 0.41075 0.44508 Eigenvalues --- 0.46865 0.67835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.23464449D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68238 -0.52099 -0.16138 Iteration 1 RMS(Cart)= 0.08147660 RMS(Int)= 0.03715803 Iteration 2 RMS(Cart)= 0.03338630 RMS(Int)= 0.01372193 Iteration 3 RMS(Cart)= 0.01917031 RMS(Int)= 0.00161959 Iteration 4 RMS(Cart)= 0.00006758 RMS(Int)= 0.00161916 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52474 -0.00299 0.00204 -0.00171 0.00108 2.52583 R2 7.34925 -0.00065 0.35771 0.20422 0.56019 7.90944 R3 2.05894 -0.00063 0.00162 -0.00047 0.00115 2.06009 R4 2.05799 -0.00140 0.00229 -0.00052 0.00178 2.05977 R5 2.85226 -0.00125 0.00132 0.00145 0.00360 2.85586 R6 2.06204 -0.00037 0.00087 -0.00036 0.00051 2.06254 R7 3.00422 -0.00164 0.00329 -0.00675 -0.00172 3.00250 R8 2.07058 -0.00038 0.00074 0.00018 0.00092 2.07150 R9 2.07440 -0.00089 0.00216 0.00095 0.00311 2.07752 R10 2.85226 -0.00125 0.00132 0.00145 0.00360 2.85586 R11 2.07440 -0.00089 0.00216 0.00095 0.00312 2.07752 R12 2.07058 -0.00038 0.00074 0.00018 0.00092 2.07150 R13 2.52474 -0.00299 0.00204 -0.00171 0.00108 2.52583 R14 2.06204 -0.00037 0.00087 -0.00036 0.00051 2.06254 R15 2.05799 -0.00140 0.00229 -0.00052 0.00178 2.05977 R16 2.05894 -0.00063 0.00162 -0.00047 0.00115 2.06009 A1 1.22865 -0.00109 -0.06078 -0.04495 -0.10774 1.12091 A2 2.12562 -0.00028 0.00321 -0.00537 0.00108 2.12670 A3 2.13431 0.00004 0.00231 0.00147 0.00487 2.13917 A4 1.44193 0.00130 0.06843 0.04230 0.10866 1.55059 A5 2.10982 -0.00174 0.02730 -0.01446 0.01284 2.12266 A6 2.02256 0.00030 -0.00591 0.00449 -0.00667 2.01589 A7 2.16854 0.00079 -0.00361 -0.00066 -0.00293 2.16561 A8 2.07380 -0.00011 -0.00006 0.00267 0.00188 2.07568 A9 2.04071 -0.00068 0.00389 -0.00205 0.00114 2.04185 A10 2.05409 -0.00020 0.01159 -0.00060 0.01110 2.06518 A11 1.89091 -0.00057 -0.00047 -0.00334 -0.00387 1.88704 A12 1.90315 -0.00076 -0.00116 -0.00295 -0.00404 1.89911 A13 1.86226 0.00164 -0.00654 0.01093 0.00464 1.86690 A14 1.87876 0.00070 -0.01086 0.00194 -0.00925 1.86951 A15 1.86626 -0.00086 0.00741 -0.00647 0.00089 1.86716 A16 2.05408 -0.00020 0.01159 -0.00060 0.01110 2.06518 A17 1.87876 0.00070 -0.01086 0.00194 -0.00925 1.86951 A18 1.86226 0.00164 -0.00654 0.01093 0.00464 1.86690 A19 1.90315 -0.00076 -0.00116 -0.00295 -0.00404 1.89911 A20 1.89091 -0.00057 -0.00047 -0.00334 -0.00387 1.88704 A21 1.86626 -0.00086 0.00741 -0.00647 0.00089 1.86716 A22 2.16854 0.00079 -0.00361 -0.00066 -0.00293 2.16561 A23 2.04071 -0.00068 0.00389 -0.00205 0.00114 2.04185 A24 2.07380 -0.00011 -0.00006 0.00267 0.00188 2.07568 A25 1.22865 -0.00109 -0.06078 -0.04495 -0.10774 1.12091 A26 2.10983 -0.00174 0.02730 -0.01446 0.01284 2.12267 A27 1.44192 0.00130 0.06843 0.04230 0.10866 1.55058 A28 2.13431 0.00004 0.00231 0.00147 0.00487 2.13917 A29 2.12562 -0.00028 0.00321 -0.00537 0.00108 2.12670 A30 2.02256 0.00030 -0.00591 0.00449 -0.00667 2.01589 D1 -1.20866 -0.00099 -0.02318 -0.02731 -0.04751 -1.25617 D2 1.95072 -0.00094 -0.03372 -0.02451 -0.05563 1.89509 D3 -0.02899 0.00004 0.01615 -0.00394 0.01108 -0.01790 D4 3.13039 0.00009 0.00561 -0.00113 0.00297 3.13336 D5 3.07083 0.00166 -0.02179 0.01389 -0.00700 3.06383 D6 -0.05298 0.00172 -0.03234 0.01670 -0.01512 -0.06809 D7 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D8 -2.03496 0.00032 0.02793 0.01890 0.04761 -1.98736 D9 2.22691 -0.00056 -0.00402 -0.00972 -0.01771 2.20921 D10 -2.22690 0.00056 0.00403 0.00973 0.01772 -2.20918 D11 2.02132 0.00087 0.03195 0.02863 0.06532 2.08664 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 2.03498 -0.00032 -0.02792 -0.01890 -0.04760 1.98738 D14 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D15 -2.02130 -0.00087 -0.03194 -0.02862 -0.06531 -2.08661 D16 1.67205 0.00117 0.07338 0.05883 0.13263 1.80468 D17 -0.44076 -0.00041 0.07432 0.04742 0.12173 -0.31903 D18 -2.46600 0.00133 0.06642 0.05850 0.12493 -2.34106 D19 -1.48701 0.00113 0.08367 0.05611 0.14061 -1.34640 D20 2.68336 -0.00045 0.08462 0.04471 0.12971 2.81307 D21 0.65812 0.00128 0.07671 0.05579 0.13291 0.79103 D22 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 D23 2.15748 -0.00058 -0.00209 -0.00276 -0.00518 2.15231 D24 -2.12758 -0.00043 -0.00204 -0.00398 -0.00630 -2.13388 D25 2.12761 0.00043 0.00205 0.00400 0.00633 2.13394 D26 -1.99811 -0.00015 -0.00005 0.00122 0.00114 -1.99697 D27 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 D28 -2.15745 0.00058 0.00211 0.00278 0.00520 -2.15225 D29 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 D30 1.99814 0.00015 0.00006 -0.00121 -0.00111 1.99703 D31 -1.67207 -0.00117 -0.07338 -0.05883 -0.13264 -1.80471 D32 1.48700 -0.00113 -0.08367 -0.05612 -0.14062 1.34638 D33 2.46598 -0.00133 -0.06642 -0.05851 -0.12494 2.34104 D34 -0.65813 -0.00128 -0.07671 -0.05579 -0.13292 -0.79105 D35 0.44075 0.00041 -0.07433 -0.04743 -0.12174 0.31900 D36 -2.68337 0.00045 -0.08462 -0.04471 -0.12972 -2.81309 D37 1.20865 0.00099 0.02317 0.02731 0.04751 1.25616 D38 -3.07084 -0.00166 0.02179 -0.01389 0.00700 -3.06384 D39 0.02898 -0.00004 -0.01615 0.00394 -0.01109 0.01790 D40 -1.95073 0.00094 0.03371 0.02450 0.05562 -1.89510 D41 0.05297 -0.00172 0.03234 -0.01670 0.01512 0.06809 D42 -3.13039 -0.00009 -0.00561 0.00113 -0.00297 -3.13336 Item Value Threshold Converged? Maximum Force 0.002991 0.000015 NO RMS Force 0.000991 0.000010 NO Maximum Displacement 0.503067 0.000060 NO RMS Displacement 0.111727 0.000040 NO Predicted change in Energy=-7.657129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092748 -1.078517 0.188175 2 6 0 -1.511504 -0.071995 -0.471824 3 6 0 -0.794429 1.077523 0.197735 4 6 0 0.794427 1.077516 0.197751 5 6 0 1.511505 -0.071988 -0.471827 6 6 0 2.092748 -1.078522 0.188154 7 1 0 -2.070717 -1.141706 1.276272 8 1 0 -2.664204 -1.858017 -0.315691 9 1 0 -1.556023 -0.060257 -1.562304 10 1 0 -1.114302 1.114936 1.245551 11 1 0 -1.117953 2.018116 -0.270499 12 1 0 1.117968 2.018121 -0.270449 13 1 0 1.114281 1.114895 1.245574 14 1 0 1.556029 -0.060229 -1.562307 15 1 0 2.664204 -1.858013 -0.315725 16 1 0 2.070717 -1.141730 1.276250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336612 0.000000 3 C 2.516790 1.511256 0.000000 4 C 3.603381 2.662146 1.588856 0.000000 5 C 3.799914 3.023009 2.662146 1.511256 0.000000 6 C 4.185496 3.799908 3.603389 2.516790 1.336612 7 H 1.090153 2.124345 2.777972 3.781164 4.127041 8 H 1.089982 2.131424 3.518104 4.565425 4.544318 9 H 2.095018 1.091451 2.229866 3.149117 3.255611 10 H 2.624240 2.125076 1.096192 2.177735 3.354555 11 H 3.278681 2.136347 1.099376 2.182014 3.364985 12 H 4.484217 3.365005 2.182013 1.099376 2.136347 13 H 4.026684 3.354536 2.177736 1.096192 2.125076 14 H 4.173089 3.255618 3.149107 2.229866 1.091451 15 H 4.846661 4.544311 4.565430 3.518104 2.131424 16 H 4.303760 4.127033 3.781182 2.777972 2.124345 6 7 8 9 10 6 C 0.000000 7 H 4.303770 0.000000 8 H 4.846655 1.843821 0.000000 9 H 4.173068 3.080901 2.452355 0.000000 10 H 4.026725 2.451144 3.698394 3.075750 0.000000 11 H 4.484210 3.644823 4.173409 2.486021 1.764697 12 H 3.278676 4.748111 5.415839 3.624744 2.845527 13 H 2.624236 3.903511 5.054968 4.049158 2.228582 14 H 2.095018 4.730793 4.753573 3.112051 4.049165 15 H 1.089982 5.046487 5.328407 4.753545 5.055009 16 H 1.090153 4.141434 5.046466 4.730773 3.903566 11 12 13 14 15 11 H 0.000000 12 H 2.235921 0.000000 13 H 2.845550 1.764697 0.000000 14 H 3.624702 2.486027 3.075752 0.000000 15 H 5.415823 4.173405 3.698392 2.452355 0.000000 16 H 4.748124 3.644814 2.451136 3.080901 1.843820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092748 -1.058566 0.215511 2 6 0 -1.511502 -0.065410 -0.464435 3 6 0 -0.794431 1.097237 0.182061 4 6 0 0.794425 1.097232 0.182082 5 6 0 1.511507 -0.065399 -0.464429 6 6 0 2.092749 -1.058567 0.215503 7 1 0 -2.070720 -1.100034 1.304652 8 1 0 -2.664201 -1.847963 -0.272706 9 1 0 -1.556018 -0.075430 -1.554931 10 1 0 -1.114307 1.155546 1.228920 11 1 0 -1.117955 2.028302 -0.304846 12 1 0 1.117966 2.028310 -0.304789 13 1 0 1.114276 1.155509 1.228951 14 1 0 1.556033 -0.075398 -1.554926 15 1 0 2.664207 -1.847954 -0.272724 16 1 0 2.070715 -1.100055 1.304643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3213583 2.2292298 1.7785791 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1166019873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012566 0.000000 0.000000 Ang= 1.44 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.600437799 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003683683 0.002034821 -0.000882872 2 6 0.002758671 -0.002011096 0.002902578 3 6 0.003759579 -0.001115694 -0.001389542 4 6 -0.003759506 -0.001115901 -0.001389384 5 6 -0.002758619 -0.002010957 0.002902316 6 6 0.003683770 0.002034778 -0.000882887 7 1 0.000184965 0.001232141 -0.000906899 8 1 0.003740869 0.000452043 -0.000703600 9 1 0.000221158 0.000296783 0.000520121 10 1 -0.001089457 0.000704043 -0.001032073 11 1 -0.001808137 -0.001592932 0.001492249 12 1 0.001808097 -0.001592897 0.001492406 13 1 0.001089487 0.000703888 -0.001032027 14 1 -0.000221249 0.000296717 0.000520098 15 1 -0.003740749 0.000452158 -0.000703608 16 1 -0.000185196 0.001232103 -0.000906876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759579 RMS 0.001872330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209380 RMS 0.001211694 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.12D-03 DEPred=-7.66D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 3.1516D+00 2.3076D+00 Trust test= 1.47D+00 RLast= 7.69D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00557 0.01422 0.01428 0.02319 Eigenvalues --- 0.02855 0.03188 0.03425 0.04015 0.04039 Eigenvalues --- 0.04258 0.05378 0.05671 0.06692 0.07405 Eigenvalues --- 0.07625 0.09938 0.10120 0.10622 0.11477 Eigenvalues --- 0.12599 0.12784 0.13618 0.15744 0.15999 Eigenvalues --- 0.17550 0.19322 0.23836 0.32808 0.36079 Eigenvalues --- 0.36145 0.36526 0.36527 0.36549 0.36570 Eigenvalues --- 0.36606 0.36614 0.36615 0.40843 0.44616 Eigenvalues --- 0.47094 0.66060 RFO step: Lambda=-1.07888888D-03 EMin= 9.69638839D-04 Quartic linear search produced a step of 1.01571. Iteration 1 RMS(Cart)= 0.10412562 RMS(Int)= 0.04376027 Iteration 2 RMS(Cart)= 0.03530160 RMS(Int)= 0.01952340 Iteration 3 RMS(Cart)= 0.02732571 RMS(Int)= 0.00234561 Iteration 4 RMS(Cart)= 0.00014599 RMS(Int)= 0.00234431 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00234431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52583 -0.00321 0.00110 -0.00314 -0.00047 2.52536 R2 7.90944 -0.00213 0.56900 0.05579 0.62195 8.53139 R3 2.06009 -0.00097 0.00117 -0.00149 -0.00032 2.05977 R4 2.05977 -0.00196 0.00181 -0.00305 -0.00125 2.05852 R5 2.85586 -0.00246 0.00366 -0.00733 -0.00232 2.85354 R6 2.06254 -0.00053 0.00052 -0.00026 0.00026 2.06280 R7 3.00250 -0.00196 -0.00175 -0.00955 -0.00847 2.99403 R8 2.07150 -0.00065 0.00093 -0.00036 0.00057 2.07207 R9 2.07752 -0.00147 0.00316 -0.00173 0.00144 2.07896 R10 2.85586 -0.00246 0.00366 -0.00733 -0.00232 2.85354 R11 2.07752 -0.00147 0.00316 -0.00173 0.00144 2.07896 R12 2.07150 -0.00065 0.00093 -0.00036 0.00057 2.07207 R13 2.52583 -0.00321 0.00110 -0.00314 -0.00047 2.52536 R14 2.06254 -0.00053 0.00052 -0.00026 0.00026 2.06280 R15 2.05977 -0.00196 0.00181 -0.00305 -0.00125 2.05852 R16 2.06009 -0.00097 0.00117 -0.00149 -0.00032 2.05977 A1 1.12091 -0.00135 -0.10943 -0.02578 -0.13941 0.98150 A2 2.12670 -0.00050 0.00110 -0.00648 0.00144 2.12815 A3 2.13917 -0.00020 0.00494 -0.00301 -0.00035 2.13882 A4 1.55059 0.00102 0.11037 0.02745 0.13482 1.68541 A5 2.12266 -0.00190 0.01304 -0.02557 -0.01231 2.11036 A6 2.01589 0.00081 -0.00678 0.01050 -0.00083 2.01506 A7 2.16561 0.00100 -0.00297 -0.00117 -0.00195 2.16367 A8 2.07568 -0.00014 0.00191 0.00123 0.00202 2.07770 A9 2.04185 -0.00086 0.00116 -0.00011 -0.00006 2.04179 A10 2.06518 -0.00024 0.01127 -0.00840 0.00445 2.06963 A11 1.88704 -0.00039 -0.00393 0.00470 0.00014 1.88718 A12 1.89911 -0.00111 -0.00411 -0.00444 -0.00900 1.89012 A13 1.86690 0.00151 0.00471 0.00555 0.01020 1.87710 A14 1.86951 0.00115 -0.00940 0.00884 -0.00142 1.86809 A15 1.86716 -0.00099 0.00091 -0.00635 -0.00526 1.86190 A16 2.06518 -0.00024 0.01127 -0.00840 0.00445 2.06963 A17 1.86951 0.00115 -0.00940 0.00884 -0.00142 1.86808 A18 1.86690 0.00151 0.00472 0.00556 0.01020 1.87710 A19 1.89911 -0.00111 -0.00411 -0.00444 -0.00899 1.89012 A20 1.88704 -0.00039 -0.00393 0.00470 0.00014 1.88718 A21 1.86716 -0.00099 0.00091 -0.00635 -0.00526 1.86190 A22 2.16561 0.00100 -0.00297 -0.00117 -0.00195 2.16367 A23 2.04185 -0.00086 0.00116 -0.00011 -0.00006 2.04179 A24 2.07568 -0.00014 0.00191 0.00123 0.00202 2.07770 A25 1.12091 -0.00135 -0.10943 -0.02578 -0.13941 0.98151 A26 2.12267 -0.00190 0.01304 -0.02557 -0.01230 2.11037 A27 1.55058 0.00102 0.11036 0.02744 0.13481 1.68539 A28 2.13917 -0.00020 0.00494 -0.00301 -0.00035 2.13882 A29 2.12670 -0.00050 0.00110 -0.00648 0.00144 2.12815 A30 2.01589 0.00081 -0.00678 0.01050 -0.00083 2.01506 D1 -1.25617 -0.00133 -0.04826 -0.02439 -0.06869 -1.32486 D2 1.89509 -0.00072 -0.05650 -0.01736 -0.07025 1.82484 D3 -0.01790 -0.00066 0.01126 -0.00297 0.00643 -0.01148 D4 3.13336 -0.00005 0.00301 0.00405 0.00487 3.13822 D5 3.06383 0.00159 -0.00711 0.01856 0.01222 3.07605 D6 -0.06809 0.00220 -0.01536 0.02558 0.01066 -0.05744 D7 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D8 -1.98736 0.00037 0.04836 0.00894 0.05482 -1.93254 D9 2.20921 -0.00070 -0.01798 -0.01464 -0.03976 2.16945 D10 -2.20918 0.00070 0.01800 0.01465 0.03979 -2.16939 D11 2.08664 0.00108 0.06635 0.02358 0.09459 2.18124 D12 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 D13 1.98738 -0.00037 -0.04834 -0.00892 -0.05479 1.93259 D14 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 D15 -2.08661 -0.00108 -0.06634 -0.02357 -0.09456 -2.18117 D16 1.80468 0.00146 0.13471 0.03795 0.17336 1.97804 D17 -0.31903 -0.00007 0.12365 0.03259 0.15623 -0.16280 D18 -2.34106 0.00189 0.12689 0.03991 0.16705 -2.17402 D19 -1.34640 0.00086 0.14282 0.03106 0.17490 -1.17151 D20 2.81307 -0.00067 0.13175 0.02570 0.15777 2.97084 D21 0.79103 0.00130 0.13500 0.03302 0.16859 0.95962 D22 0.00003 0.00000 0.00002 0.00001 0.00003 0.00006 D23 2.15231 -0.00069 -0.00526 -0.00454 -0.01008 2.14223 D24 -2.13388 -0.00057 -0.00640 -0.00498 -0.01194 -2.14582 D25 2.13394 0.00057 0.00643 0.00501 0.01199 2.14593 D26 -1.99697 -0.00013 0.00116 0.00046 0.00189 -1.99508 D27 0.00003 0.00000 0.00001 0.00001 0.00003 0.00006 D28 -2.15225 0.00069 0.00529 0.00456 0.01013 -2.14211 D29 0.00003 0.00000 0.00001 0.00001 0.00003 0.00006 D30 1.99703 0.00013 -0.00113 -0.00043 -0.00183 1.99520 D31 -1.80471 -0.00146 -0.13472 -0.03796 -0.17338 -1.97808 D32 1.34638 -0.00086 -0.14283 -0.03107 -0.17492 1.17147 D33 2.34104 -0.00189 -0.12690 -0.03992 -0.16706 2.17398 D34 -0.79105 -0.00130 -0.13501 -0.03303 -0.16860 -0.95966 D35 0.31900 0.00007 -0.12366 -0.03260 -0.15624 0.16276 D36 -2.81309 0.00067 -0.13176 -0.02571 -0.15778 -2.97088 D37 1.25616 0.00133 0.04825 0.02438 0.06867 1.32483 D38 -3.06384 -0.00159 0.00711 -0.01856 -0.01222 -3.07606 D39 0.01790 0.00066 -0.01126 0.00297 -0.00643 0.01147 D40 -1.89510 0.00072 0.05650 0.01736 0.07023 -1.82487 D41 0.06809 -0.00220 0.01535 -0.02558 -0.01066 0.05743 D42 -3.13336 0.00005 -0.00302 -0.00405 -0.00487 -3.13823 Item Value Threshold Converged? Maximum Force 0.003209 0.000015 NO RMS Force 0.001212 0.000010 NO Maximum Displacement 0.588154 0.000060 NO RMS Displacement 0.133401 0.000040 NO Predicted change in Energy=-1.018476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257310 -1.013296 0.166217 2 6 0 -1.514590 -0.101823 -0.468963 3 6 0 -0.792189 1.029065 0.223435 4 6 0 0.792185 1.029052 0.223467 5 6 0 1.514594 -0.101807 -0.468971 6 6 0 2.257310 -1.013304 0.166180 7 1 0 -2.381955 -1.002464 1.248997 8 1 0 -2.816964 -1.784411 -0.361790 9 1 0 -1.419461 -0.159122 -1.554887 10 1 0 -1.122839 1.055936 1.268542 11 1 0 -1.114433 1.976208 -0.234143 12 1 0 1.114460 1.976217 -0.234046 13 1 0 1.122798 1.055857 1.268587 14 1 0 1.419474 -0.159063 -1.554898 15 1 0 2.816966 -1.784401 -0.361853 16 1 0 2.381953 -1.002510 1.248960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336365 0.000000 3 C 2.514179 1.510029 0.000000 4 C 3.670679 2.660742 1.584374 0.000000 5 C 3.932116 3.029184 2.660741 1.510029 0.000000 6 C 4.514620 3.932103 3.670694 2.514178 1.336365 7 H 1.089984 2.124820 2.776012 3.905628 4.352664 8 H 1.089322 2.130438 3.515374 4.613465 4.648122 9 H 2.096141 1.091587 2.228831 3.076634 3.129085 10 H 2.604586 2.124335 1.096494 2.181793 3.363833 11 H 3.225460 2.129197 1.100136 2.177546 3.359327 12 H 4.523962 3.359366 2.177543 1.100136 2.129197 13 H 4.113605 3.363796 2.181796 1.096494 2.124334 14 H 4.148577 3.129100 3.076617 2.228831 1.091588 15 H 5.159625 4.648110 4.613475 3.515374 2.130439 16 H 4.763949 4.352648 3.905659 2.776012 2.124821 6 7 8 9 10 6 C 0.000000 7 H 4.763968 0.000000 8 H 5.159614 1.842637 0.000000 9 H 4.148535 3.082107 2.453174 0.000000 10 H 4.113680 2.413041 3.687223 3.088058 0.000000 11 H 4.523947 3.560730 4.130032 2.529237 1.762110 12 H 3.225449 4.826683 5.441942 3.567218 2.847840 13 H 2.604582 4.064525 5.123181 3.988892 2.245637 14 H 2.096141 4.798334 4.691766 2.838935 3.988908 15 H 1.089322 5.498640 5.633930 4.691713 5.123257 16 H 1.089984 4.763908 5.498602 4.798292 4.064622 11 12 13 14 15 11 H 0.000000 12 H 2.228893 0.000000 13 H 2.847885 1.762111 0.000000 14 H 3.567136 2.529249 3.088059 0.000000 15 H 5.441910 4.130025 3.687221 2.453174 0.000000 16 H 4.826704 3.560710 2.413034 3.082107 1.842636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257309 -0.977377 0.251351 2 6 0 -1.514588 -0.120636 -0.455918 3 6 0 -0.792192 1.062867 0.142124 4 6 0 0.792182 1.062859 0.142165 5 6 0 1.514597 -0.120615 -0.455910 6 6 0 2.257311 -0.977379 0.251339 7 1 0 -2.381960 -0.878434 1.329654 8 1 0 -2.816960 -1.788917 -0.212132 9 1 0 -1.419452 -0.266146 -1.533572 10 1 0 -1.122848 1.174727 1.181573 11 1 0 -1.114435 1.969615 -0.391042 12 1 0 1.114458 1.969636 -0.390933 13 1 0 1.122790 1.174656 1.181636 14 1 0 1.419483 -0.266083 -1.533572 15 1 0 2.816971 -1.788901 -0.212165 16 1 0 2.381948 -0.878474 1.329647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7668279 2.0424264 1.6954211 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0494078348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.027876 0.000001 0.000000 Ang= 3.19 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.601710727 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002923326 0.001661041 -0.001488717 2 6 0.003512721 -0.002689282 0.003379553 3 6 0.002625128 -0.000063955 -0.001484491 4 6 -0.002624961 -0.000064162 -0.001484130 5 6 -0.003512638 -0.002689050 0.003378818 6 6 0.002923450 0.001661006 -0.001488601 7 1 0.000934080 0.001007695 -0.000813547 8 1 0.002914094 0.000328340 -0.000535443 9 1 -0.000185497 0.000451407 0.000581191 10 1 -0.000758054 0.000537018 -0.000981788 11 1 -0.001440753 -0.001232108 0.001343164 12 1 0.001440697 -0.001232040 0.001343502 13 1 0.000758060 0.000536639 -0.000981710 14 1 0.000185382 0.000451299 0.000581210 15 1 -0.002913908 0.000328581 -0.000535557 16 1 -0.000934473 0.001007570 -0.000813456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512721 RMS 0.001742193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774669 RMS 0.001037768 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.27D-03 DEPred=-1.02D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 3.8809D+00 2.7545D+00 Trust test= 1.25D+00 RLast= 9.18D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00530 0.01374 0.01376 0.02319 Eigenvalues --- 0.02673 0.02808 0.03130 0.03644 0.03938 Eigenvalues --- 0.04002 0.05397 0.05642 0.06901 0.07211 Eigenvalues --- 0.07729 0.09528 0.10508 0.10695 0.10709 Eigenvalues --- 0.12151 0.12689 0.13563 0.15397 0.16000 Eigenvalues --- 0.16384 0.19520 0.23843 0.31503 0.36072 Eigenvalues --- 0.36145 0.36526 0.36527 0.36544 0.36570 Eigenvalues --- 0.36597 0.36614 0.36615 0.39994 0.44689 Eigenvalues --- 0.47385 0.64231 RFO step: Lambda=-8.22524020D-04 EMin= 1.11747925D-03 Quartic linear search produced a step of 0.63819. Iteration 1 RMS(Cart)= 0.07669151 RMS(Int)= 0.01387939 Iteration 2 RMS(Cart)= 0.02000910 RMS(Int)= 0.00184495 Iteration 3 RMS(Cart)= 0.00010751 RMS(Int)= 0.00184412 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00184412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52536 -0.00236 -0.00030 -0.00384 -0.00314 2.52223 R2 8.53139 -0.00277 0.39693 -0.06518 0.33017 8.86157 R3 2.05977 -0.00090 -0.00020 -0.00134 -0.00154 2.05823 R4 2.05852 -0.00147 -0.00080 -0.00189 -0.00268 2.05584 R5 2.85354 -0.00179 -0.00148 -0.00326 -0.00400 2.84954 R6 2.06280 -0.00062 0.00016 -0.00066 -0.00050 2.06231 R7 2.99403 -0.00190 -0.00541 -0.01295 -0.01678 2.97725 R8 2.07207 -0.00069 0.00036 -0.00038 -0.00002 2.07206 R9 2.07896 -0.00120 0.00092 -0.00103 -0.00011 2.07884 R10 2.85354 -0.00179 -0.00148 -0.00327 -0.00400 2.84954 R11 2.07896 -0.00120 0.00092 -0.00103 -0.00011 2.07884 R12 2.07207 -0.00069 0.00036 -0.00038 -0.00002 2.07206 R13 2.52536 -0.00236 -0.00030 -0.00384 -0.00314 2.52223 R14 2.06280 -0.00062 0.00016 -0.00066 -0.00050 2.06231 R15 2.05852 -0.00147 -0.00080 -0.00189 -0.00268 2.05584 R16 2.05977 -0.00090 -0.00020 -0.00134 -0.00154 2.05823 A1 0.98150 -0.00118 -0.08897 -0.00540 -0.09741 0.88409 A2 2.12815 -0.00059 0.00092 -0.00683 -0.00032 2.12783 A3 2.13882 -0.00037 -0.00022 -0.00384 -0.00878 2.13004 A4 1.68541 0.00058 0.08604 0.00654 0.09043 1.77584 A5 2.11036 -0.00161 -0.00785 -0.03063 -0.03779 2.07257 A6 2.01506 0.00105 -0.00053 0.01191 0.01009 2.02515 A7 2.16367 0.00105 -0.00124 0.00306 0.00231 2.16598 A8 2.07770 -0.00026 0.00129 -0.00136 -0.00034 2.07736 A9 2.04179 -0.00079 -0.00004 -0.00177 -0.00206 2.03973 A10 2.06963 -0.00030 0.00284 -0.01347 -0.00803 2.06160 A11 1.88718 -0.00031 0.00009 0.00252 0.00178 1.88896 A12 1.89012 -0.00075 -0.00574 0.00004 -0.00647 1.88365 A13 1.87710 0.00115 0.00651 0.00891 0.01485 1.89195 A14 1.86809 0.00097 -0.00091 0.00974 0.00785 1.87593 A15 1.86190 -0.00084 -0.00335 -0.00767 -0.01079 1.85111 A16 2.06963 -0.00030 0.00284 -0.01347 -0.00803 2.06160 A17 1.86808 0.00097 -0.00091 0.00974 0.00784 1.87592 A18 1.87710 0.00115 0.00651 0.00891 0.01486 1.89196 A19 1.89012 -0.00075 -0.00574 0.00004 -0.00647 1.88365 A20 1.88718 -0.00031 0.00009 0.00252 0.00177 1.88896 A21 1.86190 -0.00084 -0.00335 -0.00767 -0.01078 1.85112 A22 2.16367 0.00105 -0.00124 0.00306 0.00231 2.16598 A23 2.04179 -0.00079 -0.00004 -0.00177 -0.00206 2.03973 A24 2.07770 -0.00026 0.00129 -0.00136 -0.00034 2.07736 A25 0.98151 -0.00118 -0.08897 -0.00540 -0.09740 0.88410 A26 2.11037 -0.00161 -0.00785 -0.03063 -0.03778 2.07259 A27 1.68539 0.00058 0.08604 0.00653 0.09041 1.77580 A28 2.13882 -0.00037 -0.00022 -0.00385 -0.00878 2.13004 A29 2.12815 -0.00059 0.00092 -0.00683 -0.00032 2.12783 A30 2.01506 0.00105 -0.00053 0.01191 0.01009 2.02514 D1 -1.32486 -0.00155 -0.04384 -0.02214 -0.06399 -1.38885 D2 1.82484 -0.00059 -0.04483 -0.01280 -0.05553 1.76932 D3 -0.01148 -0.00116 0.00410 -0.01120 -0.00838 -0.01985 D4 3.13822 -0.00020 0.00311 -0.00186 0.00009 3.13831 D5 3.07605 0.00087 0.00780 0.01781 0.02504 3.10109 D6 -0.05744 0.00184 0.00680 0.02715 0.03351 -0.02393 D7 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 D8 -1.93254 0.00014 0.03498 -0.00799 0.02258 -1.90996 D9 2.16945 -0.00079 -0.02537 -0.01155 -0.04262 2.12682 D10 -2.16939 0.00079 0.02539 0.01158 0.04267 -2.12672 D11 2.18124 0.00093 0.06037 0.00358 0.06523 2.24647 D12 0.00004 0.00000 0.00001 0.00002 0.00003 0.00007 D13 1.93259 -0.00014 -0.03497 0.00802 -0.02254 1.91005 D14 0.00003 0.00000 0.00001 0.00002 0.00002 0.00005 D15 -2.18117 -0.00093 -0.06035 -0.00355 -0.06518 -2.24636 D16 1.97804 0.00130 0.11063 0.01250 0.12358 2.10162 D17 -0.16280 0.00022 0.09970 0.00818 0.10786 -0.05494 D18 -2.17402 0.00176 0.10661 0.01585 0.12289 -2.05113 D19 -1.17151 0.00035 0.11162 0.00333 0.11529 -1.05622 D20 2.97084 -0.00073 0.10069 -0.00098 0.09956 3.07040 D21 0.95962 0.00081 0.10759 0.00669 0.11460 1.07422 D22 0.00006 0.00000 0.00002 0.00003 0.00005 0.00011 D23 2.14223 -0.00040 -0.00643 -0.00132 -0.00778 2.13445 D24 -2.14582 -0.00035 -0.00762 -0.00116 -0.00915 -2.15496 D25 2.14593 0.00035 0.00765 0.00122 0.00924 2.15517 D26 -1.99508 -0.00005 0.00120 -0.00013 0.00142 -1.99367 D27 0.00006 0.00000 0.00002 0.00003 0.00005 0.00010 D28 -2.14211 0.00040 0.00647 0.00137 0.00787 -2.13425 D29 0.00006 0.00000 0.00002 0.00003 0.00005 0.00010 D30 1.99520 0.00005 -0.00117 0.00018 -0.00132 1.99387 D31 -1.97808 -0.00130 -0.11065 -0.01251 -0.12361 -2.10169 D32 1.17147 -0.00035 -0.11163 -0.00335 -0.11531 1.05615 D33 2.17398 -0.00176 -0.10662 -0.01587 -0.12291 2.05107 D34 -0.95966 -0.00081 -0.10760 -0.00670 -0.11462 -1.07428 D35 0.16276 -0.00022 -0.09971 -0.00820 -0.10788 0.05488 D36 -2.97088 0.00073 -0.10070 0.00096 -0.09959 -3.07046 D37 1.32483 0.00155 0.04383 0.02212 0.06397 1.38880 D38 -3.07606 -0.00087 -0.00780 -0.01781 -0.02505 -3.10110 D39 0.01147 0.00116 -0.00410 0.01119 0.00837 0.01984 D40 -1.82487 0.00059 0.04482 0.01278 0.05550 -1.76937 D41 0.05743 -0.00184 -0.00680 -0.02716 -0.03352 0.02391 D42 -3.13823 0.00020 -0.00311 0.00185 -0.00010 -3.13833 Item Value Threshold Converged? Maximum Force 0.002775 0.000015 NO RMS Force 0.001038 0.000010 NO Maximum Displacement 0.348586 0.000060 NO RMS Displacement 0.084116 0.000040 NO Predicted change in Energy=-6.889891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344670 -0.966884 0.142903 2 6 0 -1.498477 -0.126554 -0.456462 3 6 0 -0.787750 1.002179 0.246833 4 6 0 0.787743 1.002156 0.246890 5 6 0 1.498485 -0.126523 -0.456475 6 6 0 2.344670 -0.966895 0.142843 7 1 0 -2.566418 -0.899117 1.207104 8 1 0 -2.867940 -1.747550 -0.405077 9 1 0 -1.308339 -0.239283 -1.525167 10 1 0 -1.133904 1.030344 1.286864 11 1 0 -1.118207 1.946969 -0.209609 12 1 0 1.118253 1.946986 -0.209433 13 1 0 1.133831 1.030204 1.286946 14 1 0 1.308369 -0.239172 -1.525193 15 1 0 2.867944 -1.747525 -0.405183 16 1 0 2.566411 -0.899198 1.207050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334704 0.000000 3 C 2.512372 1.507911 0.000000 4 C 3.701343 2.644899 1.575492 0.000000 5 C 3.979359 2.996962 2.644897 1.507911 0.000000 6 C 4.689340 3.979336 3.701367 2.512371 1.334704 7 H 1.089169 2.122453 2.775015 3.973317 4.459578 8 H 1.087903 2.122663 3.509015 4.620602 4.657901 9 H 2.094241 1.091325 2.225360 3.012460 3.005508 10 H 2.600677 2.123797 1.096485 2.185193 3.362595 11 H 3.181040 2.122508 1.100077 2.175708 3.347744 12 H 4.539451 3.347815 2.175703 1.100077 2.122509 13 H 4.170990 3.362529 2.185198 1.096485 2.123795 14 H 4.081275 3.005537 3.012431 2.225360 1.091326 15 H 5.299165 4.657876 4.620617 3.509015 2.122663 16 H 5.025506 4.459548 3.973367 2.775016 2.122454 6 7 8 9 10 6 C 0.000000 7 H 5.025538 0.000000 8 H 5.299145 1.846587 0.000000 9 H 4.081195 3.079522 2.441686 0.000000 10 H 4.171118 2.404429 3.685951 3.090291 0.000000 11 H 4.539420 3.493508 4.092584 2.558621 1.754958 12 H 3.181021 4.866588 5.438530 3.521260 2.855057 13 H 2.600674 4.173787 5.156843 3.934942 2.267735 14 H 2.094241 4.786956 4.579456 2.616708 3.934976 15 H 1.087903 5.731628 5.735884 4.579356 5.156973 16 H 1.089169 5.132829 5.731564 4.786877 4.173947 11 12 13 14 15 11 H 0.000000 12 H 2.236460 0.000000 13 H 2.855137 1.754959 0.000000 14 H 3.521114 2.558643 3.090292 0.000000 15 H 5.438468 4.092573 3.685950 2.441686 0.000000 16 H 4.866620 3.493472 2.404425 3.079522 1.846586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344670 -0.917141 0.277044 2 6 0 -1.498473 -0.169764 -0.434865 3 6 0 -0.787754 1.046896 0.102175 4 6 0 0.787739 1.046887 0.102247 5 6 0 1.498489 -0.169726 -0.434857 6 6 0 2.344670 -0.917146 0.277026 7 1 0 -2.566427 -0.699927 1.321042 8 1 0 -2.867933 -1.767305 -0.155333 9 1 0 -1.308325 -0.432126 -1.476978 10 1 0 -1.133917 1.221495 1.127829 11 1 0 -1.118209 1.917848 -0.482986 12 1 0 1.118251 1.917896 -0.482796 13 1 0 1.133817 1.221374 1.127948 14 1 0 1.308382 -0.432012 -1.476997 15 1 0 2.867951 -1.767278 -0.155393 16 1 0 2.566402 -0.699999 1.321043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0974266 1.9683875 1.6601534 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0433068758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.027080 0.000001 0.000000 Ang= 3.10 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.602592513 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071369 0.000029393 -0.001572426 2 6 0.003051079 -0.001781774 0.002545310 3 6 0.000176991 0.001241591 -0.001109253 4 6 -0.000176790 0.001241245 -0.001108553 5 6 -0.003050779 -0.001781488 0.002544058 6 6 0.001071502 0.000029559 -0.001572427 7 1 0.000632883 0.000525221 -0.000421074 8 1 0.000977850 0.000164524 -0.000060380 9 1 -0.000296804 0.000336136 0.000431547 10 1 -0.000153787 0.000026899 -0.000517835 11 1 -0.000603931 -0.000541790 0.000704041 12 1 0.000603968 -0.000541585 0.000704685 13 1 0.000153707 0.000026351 -0.000517784 14 1 0.000296596 0.000335888 0.000431581 15 1 -0.000977542 0.000164905 -0.000060616 16 1 -0.000633574 0.000524925 -0.000420872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051079 RMS 0.001100299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026202 RMS 0.000545885 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -8.82D-04 DEPred=-6.89D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 4.6324D+00 1.7418D+00 Trust test= 1.28D+00 RLast= 5.81D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00515 0.01286 0.01320 0.02315 Eigenvalues --- 0.02319 0.02644 0.02981 0.03453 0.03875 Eigenvalues --- 0.04011 0.04420 0.05588 0.05786 0.07411 Eigenvalues --- 0.07953 0.08991 0.10638 0.11003 0.11032 Eigenvalues --- 0.11762 0.12599 0.13700 0.15025 0.15998 Eigenvalues --- 0.16165 0.19734 0.23838 0.31304 0.36049 Eigenvalues --- 0.36145 0.36526 0.36527 0.36542 0.36573 Eigenvalues --- 0.36594 0.36614 0.36615 0.39585 0.44701 Eigenvalues --- 0.47582 0.63928 RFO step: Lambda=-4.41302989D-04 EMin= 1.52292104D-03 Quartic linear search produced a step of 0.34716. Iteration 1 RMS(Cart)= 0.02495768 RMS(Int)= 0.00047571 Iteration 2 RMS(Cart)= 0.00026893 RMS(Int)= 0.00040725 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52223 -0.00043 -0.00109 -0.00216 -0.00316 2.51907 R2 8.86157 -0.00203 0.11462 -0.19154 -0.07706 8.78451 R3 2.05823 -0.00051 -0.00053 -0.00084 -0.00138 2.05685 R4 2.05584 -0.00056 -0.00093 -0.00111 -0.00204 2.05380 R5 2.84954 -0.00048 -0.00139 -0.00327 -0.00460 2.84494 R6 2.06231 -0.00051 -0.00017 -0.00061 -0.00079 2.06152 R7 2.97725 -0.00069 -0.00583 -0.00509 -0.01077 2.96648 R8 2.07206 -0.00044 -0.00001 -0.00036 -0.00036 2.07169 R9 2.07884 -0.00058 -0.00004 -0.00129 -0.00133 2.07751 R10 2.84954 -0.00048 -0.00139 -0.00327 -0.00460 2.84494 R11 2.07884 -0.00058 -0.00004 -0.00129 -0.00133 2.07751 R12 2.07206 -0.00044 -0.00001 -0.00036 -0.00036 2.07169 R13 2.52223 -0.00043 -0.00109 -0.00216 -0.00316 2.51907 R14 2.06231 -0.00051 -0.00017 -0.00061 -0.00079 2.06152 R15 2.05584 -0.00056 -0.00093 -0.00111 -0.00204 2.05380 R16 2.05823 -0.00051 -0.00053 -0.00084 -0.00138 2.05685 A1 0.88409 -0.00048 -0.03382 0.02669 -0.00749 0.87659 A2 2.12783 -0.00041 -0.00011 -0.00672 -0.00584 2.12199 A3 2.13004 -0.00008 -0.00305 -0.00084 -0.00532 2.12472 A4 1.77584 0.00032 0.03139 -0.01394 0.01711 1.79294 A5 2.07257 -0.00079 -0.01312 -0.02136 -0.03425 2.03832 A6 2.02515 0.00051 0.00350 0.00772 0.01133 2.03648 A7 2.16598 0.00072 0.00080 0.00461 0.00525 2.17123 A8 2.07736 -0.00027 -0.00012 -0.00307 -0.00312 2.07424 A9 2.03973 -0.00046 -0.00071 -0.00161 -0.00226 2.03747 A10 2.06160 -0.00044 -0.00279 -0.01522 -0.01726 2.04434 A11 1.88896 -0.00009 0.00062 0.00309 0.00350 1.89246 A12 1.88365 -0.00013 -0.00225 0.00432 0.00191 1.88556 A13 1.89195 0.00045 0.00516 0.00238 0.00735 1.89930 A14 1.87593 0.00056 0.00272 0.00829 0.01074 1.88667 A15 1.85111 -0.00036 -0.00374 -0.00175 -0.00548 1.84564 A16 2.06160 -0.00044 -0.00279 -0.01522 -0.01727 2.04434 A17 1.87592 0.00056 0.00272 0.00829 0.01074 1.88666 A18 1.89196 0.00045 0.00516 0.00238 0.00735 1.89931 A19 1.88365 -0.00013 -0.00225 0.00432 0.00191 1.88556 A20 1.88896 -0.00009 0.00062 0.00309 0.00350 1.89246 A21 1.85112 -0.00036 -0.00374 -0.00175 -0.00548 1.84564 A22 2.16598 0.00072 0.00080 0.00461 0.00525 2.17123 A23 2.03973 -0.00046 -0.00071 -0.00161 -0.00226 2.03747 A24 2.07736 -0.00027 -0.00012 -0.00307 -0.00312 2.07424 A25 0.88410 -0.00048 -0.03381 0.02670 -0.00748 0.87663 A26 2.07259 -0.00078 -0.01311 -0.02135 -0.03424 2.03836 A27 1.77580 0.00032 0.03139 -0.01395 0.01709 1.79289 A28 2.13004 -0.00008 -0.00305 -0.00084 -0.00532 2.12471 A29 2.12783 -0.00041 -0.00011 -0.00672 -0.00584 2.12200 A30 2.02514 0.00051 0.00350 0.00772 0.01133 2.03647 D1 -1.38885 -0.00139 -0.02222 -0.01025 -0.03229 -1.42114 D2 1.76932 -0.00053 -0.01928 -0.00543 -0.02442 1.74489 D3 -0.01985 -0.00089 -0.00291 -0.00355 -0.00663 -0.02648 D4 3.13831 -0.00003 0.00003 0.00127 0.00124 3.13955 D5 3.10109 -0.00015 0.00869 0.00629 0.01463 3.11572 D6 -0.02393 0.00071 0.01163 0.01110 0.02250 -0.00143 D7 0.00004 0.00000 0.00001 0.00002 0.00002 0.00006 D8 -1.90996 -0.00028 0.00784 -0.02110 -0.01454 -1.92450 D9 2.12682 -0.00069 -0.01480 -0.00425 -0.02010 2.10673 D10 -2.12672 0.00069 0.01481 0.00429 0.02016 -2.10656 D11 2.24647 0.00040 0.02265 -0.01683 0.00560 2.25207 D12 0.00007 0.00000 0.00001 0.00003 0.00004 0.00011 D13 1.91005 0.00028 -0.00782 0.02114 0.01459 1.92464 D14 0.00005 0.00000 0.00001 0.00002 0.00003 0.00008 D15 -2.24636 -0.00040 -0.02263 0.01688 -0.00553 -2.25188 D16 2.10162 0.00064 0.04290 -0.02664 0.01640 2.11802 D17 -0.05494 0.00043 0.03744 -0.02111 0.01635 -0.03860 D18 -2.05113 0.00097 0.04266 -0.02282 0.02000 -2.03113 D19 -1.05622 -0.00020 0.04002 -0.03137 0.00867 -1.04755 D20 3.07040 -0.00041 0.03457 -0.02585 0.00862 3.07903 D21 1.07422 0.00013 0.03978 -0.02756 0.01228 1.08649 D22 0.00011 0.00000 0.00002 0.00004 0.00005 0.00016 D23 2.13445 -0.00002 -0.00270 0.00190 -0.00083 2.13362 D24 -2.15496 0.00007 -0.00318 0.00524 0.00199 -2.15297 D25 2.15517 -0.00007 0.00321 -0.00516 -0.00189 2.15329 D26 -1.99367 -0.00008 0.00049 -0.00330 -0.00277 -1.99644 D27 0.00010 0.00000 0.00002 0.00004 0.00005 0.00016 D28 -2.13425 0.00002 0.00273 -0.00182 0.00094 -2.13331 D29 0.00010 0.00000 0.00002 0.00004 0.00005 0.00016 D30 1.99387 0.00008 -0.00046 0.00338 0.00288 1.99675 D31 -2.10169 -0.00064 -0.04291 0.02661 -0.01643 -2.11812 D32 1.05615 0.00020 -0.04003 0.03135 -0.00870 1.04745 D33 2.05107 -0.00097 -0.04267 0.02280 -0.02003 2.03104 D34 -1.07428 -0.00013 -0.03979 0.02754 -0.01230 -1.08658 D35 0.05488 -0.00043 -0.03745 0.02109 -0.01637 0.03850 D36 -3.07046 0.00041 -0.03457 0.02583 -0.00865 -3.07911 D37 1.38880 0.00139 0.02221 0.01022 0.03226 1.42106 D38 -3.10110 0.00015 -0.00870 -0.00629 -0.01464 -3.11574 D39 0.01984 0.00089 0.00291 0.00354 0.00662 0.02646 D40 -1.76937 0.00053 0.01927 0.00541 0.02439 -1.74498 D41 0.02391 -0.00071 -0.01164 -0.01111 -0.02250 0.00141 D42 -3.13833 0.00003 -0.00003 -0.00128 -0.00125 -3.13958 Item Value Threshold Converged? Maximum Force 0.002026 0.000015 NO RMS Force 0.000546 0.000010 NO Maximum Displacement 0.101742 0.000060 NO RMS Displacement 0.024937 0.000040 NO Predicted change in Energy=-2.960842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324281 -0.969864 0.136586 2 6 0 -1.471449 -0.129163 -0.448972 3 6 0 -0.784902 1.012043 0.253001 4 6 0 0.784891 1.012012 0.253090 5 6 0 1.471465 -0.129111 -0.448991 6 6 0 2.324280 -0.969876 0.136500 7 1 0 -2.564072 -0.892913 1.195490 8 1 0 -2.814100 -1.765829 -0.418120 9 1 0 -1.261965 -0.248215 -1.512939 10 1 0 -1.138654 1.044109 1.290155 11 1 0 -1.126373 1.949935 -0.207840 12 1 0 1.126442 1.949965 -0.207568 13 1 0 1.138537 1.043900 1.290285 14 1 0 1.262020 -0.248040 -1.512980 15 1 0 2.814108 -1.765784 -0.418280 16 1 0 2.564055 -0.893037 1.195416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333033 0.000000 3 C 2.512209 1.505479 0.000000 4 C 3.688950 2.624165 1.569793 0.000000 5 C 3.931597 2.942914 2.624161 1.505478 0.000000 6 C 4.648561 3.931557 3.688982 2.512209 1.333033 7 H 1.088439 2.116930 2.771748 3.966410 4.424169 8 H 1.086822 2.117153 3.504942 4.595613 4.587578 9 H 2.090509 1.090909 2.221348 2.982725 2.935611 10 H 2.606246 2.124120 1.096292 2.185534 3.348700 11 H 3.174718 2.121290 1.099372 2.178322 3.336068 12 H 4.533358 3.336179 2.178315 1.099372 2.121293 13 H 4.168618 3.348600 2.185542 1.096292 2.124118 14 H 4.012935 2.935660 2.982681 2.221348 1.090910 15 H 5.229188 4.587535 4.595630 3.504941 2.117152 16 H 5.002284 4.424117 3.966483 2.771753 2.116934 6 7 8 9 10 6 C 0.000000 7 H 5.002336 0.000000 8 H 5.229158 1.851549 0.000000 9 H 4.012804 3.073550 2.431236 0.000000 10 H 4.168809 2.406830 3.690674 3.089118 0.000000 11 H 4.533307 3.481106 4.086507 2.559987 1.750618 12 H 3.174692 4.865225 5.420270 3.498639 2.862588 13 H 2.606242 4.179658 5.141650 3.910248 2.277191 14 H 2.090509 4.731876 4.485215 2.523985 3.910300 15 H 1.086822 5.682515 5.628209 4.485049 5.141846 16 H 1.088439 5.128127 5.682413 4.731745 4.179900 11 12 13 14 15 11 H 0.000000 12 H 2.252815 0.000000 13 H 2.862708 1.750618 0.000000 14 H 3.498415 2.560021 3.089118 0.000000 15 H 5.420170 4.086491 3.690671 2.431233 0.000000 16 H 4.865272 3.481056 2.406828 3.073552 1.851548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324281 -0.919840 0.277461 2 6 0 -1.471444 -0.176018 -0.427078 3 6 0 -0.784908 1.057231 0.096593 4 6 0 0.784886 1.057219 0.096705 5 6 0 1.471470 -0.175959 -0.427068 6 6 0 2.324279 -0.919848 0.277434 7 1 0 -2.564086 -0.685606 1.312994 8 1 0 -2.814093 -1.789724 -0.152153 9 1 0 -1.261946 -0.452636 -1.461329 10 1 0 -1.138672 1.243834 1.117322 11 1 0 -1.126374 1.915776 -0.499157 12 1 0 1.126441 1.915855 -0.498865 13 1 0 1.138519 1.243655 1.117509 14 1 0 1.262039 -0.452460 -1.461364 15 1 0 2.814116 -1.789684 -0.152249 16 1 0 2.564041 -0.685722 1.313001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0528332 2.0112932 1.6833466 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8273996958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003441 0.000001 0.000000 Ang= 0.39 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.602973301 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085291 -0.000618274 -0.000687612 2 6 0.001665453 -0.000738320 0.000705321 3 6 -0.001041268 0.001753819 -0.000335245 4 6 0.001041334 0.001753276 -0.000334429 5 6 -0.001664762 -0.000737679 0.000703927 6 6 0.000085479 -0.000618223 -0.000688205 7 1 -0.000159841 -0.000135533 -0.000087495 8 1 -0.000240340 -0.000107079 0.000273212 9 1 -0.000041404 0.000216238 0.000202423 10 1 0.000047016 -0.000360622 -0.000150164 11 1 -0.000104592 -0.000009917 0.000079664 12 1 0.000104818 -0.000009556 0.000080506 13 1 -0.000047296 -0.000361518 -0.000150084 14 1 0.000041101 0.000215923 0.000202456 15 1 0.000240908 -0.000106674 0.000273005 16 1 0.000158683 -0.000135859 -0.000087281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753819 RMS 0.000626003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003349 RMS 0.000333755 Search for a local minimum. Step number 25 out of a maximum of 98 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 24 25 DE= -3.81D-04 DEPred=-2.96D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.6324D+00 4.1650D-01 Trust test= 1.29D+00 RLast= 1.39D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.00523 0.01131 0.01325 0.02206 Eigenvalues --- 0.02319 0.02582 0.03009 0.03462 0.03480 Eigenvalues --- 0.03887 0.04081 0.05568 0.05965 0.07418 Eigenvalues --- 0.08060 0.08914 0.10536 0.11017 0.11152 Eigenvalues --- 0.11672 0.12819 0.13662 0.15028 0.15996 Eigenvalues --- 0.16193 0.19744 0.23968 0.32156 0.36003 Eigenvalues --- 0.36145 0.36526 0.36527 0.36542 0.36569 Eigenvalues --- 0.36596 0.36614 0.36615 0.39403 0.44612 Eigenvalues --- 0.47594 0.65274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-3.41261095D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45783 -0.45783 Iteration 1 RMS(Cart)= 0.02806806 RMS(Int)= 0.00015047 Iteration 2 RMS(Cart)= 0.00015520 RMS(Int)= 0.00009335 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51907 0.00100 -0.00145 0.00129 -0.00004 2.51903 R2 8.78451 -0.00058 -0.03528 -0.10824 -0.14371 8.64079 R3 2.05685 -0.00006 -0.00063 0.00041 -0.00022 2.05663 R4 2.05380 0.00005 -0.00094 0.00046 -0.00048 2.05332 R5 2.84494 0.00060 -0.00210 0.00156 -0.00046 2.84448 R6 2.06152 -0.00023 -0.00036 -0.00008 -0.00044 2.06108 R7 2.96648 0.00054 -0.00493 0.00597 0.00124 2.96772 R8 2.07169 -0.00017 -0.00017 -0.00008 -0.00024 2.07145 R9 2.07751 -0.00001 -0.00061 0.00006 -0.00055 2.07696 R10 2.84494 0.00060 -0.00210 0.00156 -0.00046 2.84448 R11 2.07751 -0.00001 -0.00061 0.00006 -0.00055 2.07696 R12 2.07169 -0.00017 -0.00017 -0.00008 -0.00024 2.07145 R13 2.51907 0.00100 -0.00145 0.00129 -0.00004 2.51903 R14 2.06152 -0.00023 -0.00036 -0.00008 -0.00044 2.06108 R15 2.05380 0.00005 -0.00094 0.00046 -0.00048 2.05332 R16 2.05685 -0.00006 -0.00063 0.00041 -0.00022 2.05663 A1 0.87659 0.00011 -0.00343 0.02171 0.01833 0.89492 A2 2.12199 0.00006 -0.00267 -0.00078 -0.00353 2.11847 A3 2.12472 0.00015 -0.00244 0.00364 0.00128 2.12600 A4 1.79294 0.00038 0.00783 -0.01093 -0.00312 1.78982 A5 2.03832 -0.00026 -0.01568 -0.00372 -0.01942 2.01890 A6 2.03648 -0.00022 0.00519 -0.00285 0.00222 2.03870 A7 2.17123 0.00036 0.00241 0.00358 0.00625 2.17748 A8 2.07424 -0.00002 -0.00143 -0.00091 -0.00248 2.07176 A9 2.03747 -0.00035 -0.00104 -0.00265 -0.00383 2.03364 A10 2.04434 -0.00050 -0.00790 -0.00655 -0.01435 2.02999 A11 1.89246 -0.00006 0.00160 -0.00097 0.00058 1.89304 A12 1.88556 0.00019 0.00087 0.00377 0.00466 1.89022 A13 1.89930 0.00012 0.00337 -0.00098 0.00239 1.90169 A14 1.88667 0.00029 0.00492 0.00211 0.00693 1.89360 A15 1.84564 -0.00001 -0.00251 0.00370 0.00116 1.84680 A16 2.04434 -0.00050 -0.00790 -0.00655 -0.01436 2.02998 A17 1.88666 0.00029 0.00492 0.00211 0.00692 1.89358 A18 1.89931 0.00012 0.00337 -0.00098 0.00239 1.90171 A19 1.88556 0.00019 0.00088 0.00377 0.00467 1.89023 A20 1.89246 -0.00006 0.00160 -0.00098 0.00058 1.89303 A21 1.84564 -0.00001 -0.00251 0.00370 0.00116 1.84680 A22 2.17123 0.00036 0.00241 0.00358 0.00625 2.17748 A23 2.03747 -0.00034 -0.00104 -0.00265 -0.00383 2.03364 A24 2.07424 -0.00002 -0.00143 -0.00091 -0.00248 2.07176 A25 0.87663 0.00011 -0.00342 0.02172 0.01835 0.89497 A26 2.03836 -0.00025 -0.01567 -0.00371 -0.01940 2.01896 A27 1.79289 0.00038 0.00782 -0.01095 -0.00316 1.78973 A28 2.12471 0.00015 -0.00244 0.00364 0.00128 2.12599 A29 2.12200 0.00006 -0.00267 -0.00078 -0.00352 2.11848 A30 2.03647 -0.00022 0.00519 -0.00285 0.00222 2.03870 D1 -1.42114 -0.00091 -0.01478 0.00035 -0.01426 -1.43540 D2 1.74489 -0.00048 -0.01118 -0.00026 -0.01126 1.73363 D3 -0.02648 -0.00032 -0.00303 0.00134 -0.00170 -0.02818 D4 3.13955 0.00011 0.00057 0.00073 0.00130 3.14085 D5 3.11572 -0.00050 0.00670 -0.00224 0.00449 3.12022 D6 -0.00143 -0.00007 0.01030 -0.00285 0.00750 0.00607 D7 0.00006 0.00000 0.00001 0.00002 0.00003 0.00010 D8 -1.92450 -0.00041 -0.00666 -0.01240 -0.01893 -1.94343 D9 2.10673 -0.00026 -0.00920 0.00309 -0.00607 2.10066 D10 -2.10656 0.00026 0.00923 -0.00302 0.00616 -2.10040 D11 2.25207 -0.00015 0.00256 -0.01544 -0.01281 2.23926 D12 0.00011 0.00000 0.00002 0.00004 0.00006 0.00017 D13 1.92464 0.00041 0.00668 0.01245 0.01902 1.94366 D14 0.00008 0.00000 0.00001 0.00003 0.00005 0.00013 D15 -2.25188 0.00015 -0.00253 0.01552 0.01292 -2.23896 D16 2.11802 0.00005 0.00751 -0.02408 -0.01640 2.10161 D17 -0.03860 0.00030 0.00748 -0.01710 -0.00958 -0.04818 D18 -2.03113 0.00024 0.00916 -0.02286 -0.01363 -2.04476 D19 -1.04755 -0.00037 0.00397 -0.02346 -0.01933 -1.06688 D20 3.07903 -0.00012 0.00395 -0.01649 -0.01251 3.06651 D21 1.08649 -0.00018 0.00562 -0.02224 -0.01656 1.06993 D22 0.00016 0.00000 0.00002 0.00006 0.00008 0.00024 D23 2.13362 0.00014 -0.00038 0.00214 0.00166 2.13528 D24 -2.15297 0.00035 0.00091 0.00708 0.00792 -2.14505 D25 2.15329 -0.00035 -0.00086 -0.00696 -0.00775 2.14553 D26 -1.99644 -0.00020 -0.00127 -0.00488 -0.00618 -2.00261 D27 0.00016 0.00000 0.00002 0.00006 0.00009 0.00024 D28 -2.13331 -0.00014 0.00043 -0.00202 -0.00149 -2.13480 D29 0.00016 0.00000 0.00002 0.00006 0.00009 0.00024 D30 1.99675 0.00021 0.00132 0.00500 0.00635 2.00310 D31 -2.11812 -0.00005 -0.00752 0.02405 0.01636 -2.10176 D32 1.04745 0.00037 -0.00398 0.02343 0.01929 1.06674 D33 2.03104 -0.00024 -0.00917 0.02283 0.01359 2.04463 D34 -1.08658 0.00018 -0.00563 0.02221 0.01652 -1.07006 D35 0.03850 -0.00030 -0.00750 0.01707 0.00954 0.04804 D36 -3.07911 0.00012 -0.00396 0.01646 0.01247 -3.06664 D37 1.42106 0.00091 0.01477 -0.00038 0.01421 1.43527 D38 -3.11574 0.00050 -0.00670 0.00223 -0.00450 -3.12025 D39 0.02646 0.00032 0.00303 -0.00135 0.00168 0.02814 D40 -1.74498 0.00048 0.01117 0.00022 0.01121 -1.73377 D41 0.00141 0.00007 -0.01030 0.00284 -0.00751 -0.00610 D42 -3.13958 -0.00011 -0.00057 -0.00074 -0.00132 -3.14090 Item Value Threshold Converged? Maximum Force 0.001003 0.000015 NO RMS Force 0.000334 0.000010 NO Maximum Displacement 0.107822 0.000060 NO RMS Displacement 0.028049 0.000040 NO Predicted change in Energy=-9.620156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286257 -0.985935 0.137276 2 6 0 -1.452360 -0.124714 -0.445681 3 6 0 -0.785234 1.030093 0.252244 4 6 0 0.785214 1.030050 0.252383 5 6 0 1.452388 -0.124628 -0.445706 6 6 0 2.286254 -0.985950 0.137147 7 1 0 -2.522695 -0.916579 1.197340 8 1 0 -2.757043 -1.792512 -0.418084 9 1 0 -1.245693 -0.235087 -1.510897 10 1 0 -1.141457 1.062148 1.288416 11 1 0 -1.133821 1.962691 -0.213295 12 1 0 1.133923 1.962744 -0.212871 13 1 0 1.141270 1.061831 1.288620 14 1 0 1.245791 -0.234810 -1.510956 15 1 0 2.757057 -1.792437 -0.418330 16 1 0 2.522661 -0.916771 1.197229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333013 0.000000 3 C 2.516080 1.505236 0.000000 4 C 3.675783 2.612950 1.570449 0.000000 5 C 3.880616 2.904748 2.612943 1.505234 0.000000 6 C 4.572511 3.880548 3.675829 2.516079 1.333014 7 H 1.088324 2.114753 2.775159 3.952792 4.373565 8 H 1.086569 2.117667 3.507774 4.578643 4.527904 9 H 2.088784 1.090678 2.218416 2.972257 2.902839 10 H 2.613491 2.124239 1.096163 2.187797 3.338210 11 H 3.185185 2.124318 1.099080 2.183889 3.331575 12 H 4.529342 3.331747 2.183880 1.099080 2.124324 13 H 4.155344 3.338054 2.187807 1.096163 2.124234 14 H 3.969410 2.902921 2.972191 2.218415 1.090679 15 H 5.137524 4.527829 4.578665 3.507770 2.117663 16 H 4.924832 4.373476 3.952903 2.775169 2.114760 6 7 8 9 10 6 C 0.000000 7 H 4.924917 0.000000 8 H 5.137477 1.852504 0.000000 9 H 3.969193 3.070783 2.429814 0.000000 10 H 4.155638 2.414844 3.697478 3.087043 0.000000 11 H 4.529260 3.494146 4.096137 2.554704 1.751048 12 H 3.185149 4.863131 5.411440 3.489685 2.870939 13 H 2.613481 4.164982 5.124155 3.900882 2.282727 14 H 2.088784 4.690539 4.432098 2.491484 3.900966 15 H 1.086569 5.590464 5.514100 4.431822 5.124456 16 H 1.088324 5.045355 5.590298 4.690323 4.165356 11 12 13 14 15 11 H 0.000000 12 H 2.267744 0.000000 13 H 2.871121 1.751049 0.000000 14 H 3.489339 2.554757 3.087043 0.000000 15 H 5.411280 4.096115 3.697471 2.429806 0.000000 16 H 4.863202 3.494078 2.414841 3.070788 1.852502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286259 -0.939621 0.271526 2 6 0 -1.452352 -0.168751 -0.426530 3 6 0 -0.785241 1.072591 0.102401 4 6 0 0.785208 1.072574 0.102574 5 6 0 1.452396 -0.168658 -0.426513 6 6 0 2.286252 -0.939636 0.271486 7 1 0 -2.522717 -0.722155 1.311355 8 1 0 -2.757034 -1.816169 -0.165127 9 1 0 -1.245665 -0.427551 -1.465703 10 1 0 -1.141483 1.249771 1.123808 11 1 0 -1.133820 1.930608 -0.489441 12 1 0 1.133924 1.930729 -0.488987 13 1 0 1.141244 1.249495 1.124097 14 1 0 1.245819 -0.427276 -1.465755 15 1 0 2.757066 -1.816107 -0.165279 16 1 0 2.522639 -0.722341 1.311367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9127520 2.0660389 1.7097327 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3279787210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004352 0.000002 -0.000001 Ang= -0.50 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603088448 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547883 -0.000006582 0.000066595 2 6 0.000220278 -0.000304189 -0.000402835 3 6 -0.000599860 0.000940364 0.000206966 4 6 0.000599809 0.000939575 0.000208089 5 6 -0.000218953 -0.000303141 -0.000404435 6 6 -0.000547615 -0.000006716 0.000064933 7 1 -0.000451208 -0.000358929 0.000009849 8 1 -0.000345413 -0.000104669 0.000206376 9 1 0.000047155 0.000060324 0.000024341 10 1 0.000157257 -0.000223582 0.000009293 11 1 0.000112960 -0.000002278 -0.000120236 12 1 -0.000112583 -0.000001765 -0.000119156 13 1 -0.000157780 -0.000224871 0.000009428 14 1 -0.000047616 0.000059894 0.000024319 15 1 0.000346414 -0.000104142 0.000206311 16 1 0.000449273 -0.000359292 0.000010163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940364 RMS 0.000323250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585134 RMS 0.000189406 Search for a local minimum. Step number 26 out of a maximum of 98 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 23 24 25 26 DE= -1.15D-04 DEPred=-9.62D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.6324D+00 4.9907D-01 Trust test= 1.20D+00 RLast= 1.66D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00134 0.00534 0.01040 0.01346 0.02296 Eigenvalues --- 0.02320 0.02595 0.03083 0.03403 0.03528 Eigenvalues --- 0.03919 0.04131 0.05571 0.06108 0.07419 Eigenvalues --- 0.07961 0.09056 0.10435 0.11073 0.11141 Eigenvalues --- 0.11617 0.12665 0.13572 0.15117 0.15995 Eigenvalues --- 0.16111 0.19695 0.23886 0.32206 0.36017 Eigenvalues --- 0.36145 0.36526 0.36527 0.36549 0.36567 Eigenvalues --- 0.36603 0.36614 0.36615 0.39303 0.44535 Eigenvalues --- 0.47553 0.64861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-7.04519543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46676 -0.69108 0.22432 Iteration 1 RMS(Cart)= 0.00824867 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00001929 RMS(Int)= 0.00004949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51903 0.00058 0.00069 -0.00010 0.00064 2.51967 R2 8.64079 0.00000 -0.04979 0.00440 -0.04548 8.59531 R3 2.05663 0.00008 0.00021 0.00010 0.00031 2.05695 R4 2.05332 0.00012 0.00024 -0.00001 0.00022 2.05354 R5 2.84448 0.00058 0.00082 0.00033 0.00118 2.84567 R6 2.06108 -0.00002 -0.00003 0.00003 0.00000 2.06109 R7 2.96772 0.00031 0.00299 -0.00003 0.00305 2.97077 R8 2.07145 -0.00005 -0.00003 -0.00016 -0.00019 2.07126 R9 2.07696 0.00001 0.00004 -0.00031 -0.00027 2.07669 R10 2.84448 0.00059 0.00082 0.00033 0.00118 2.84566 R11 2.07696 0.00001 0.00004 -0.00031 -0.00027 2.07670 R12 2.07145 -0.00005 -0.00003 -0.00016 -0.00019 2.07126 R13 2.51903 0.00058 0.00069 -0.00010 0.00064 2.51967 R14 2.06108 -0.00002 -0.00003 0.00003 0.00001 2.06109 R15 2.05332 0.00012 0.00024 -0.00001 0.00022 2.05354 R16 2.05663 0.00008 0.00021 0.00010 0.00031 2.05694 A1 0.89492 0.00013 0.01023 -0.00232 0.00783 0.90275 A2 2.11847 0.00031 -0.00034 0.00274 0.00239 2.12086 A3 2.12600 0.00006 0.00179 -0.00083 0.00110 2.12710 A4 1.78982 0.00032 -0.00530 0.00627 0.00095 1.79077 A5 2.01890 0.00000 -0.00138 -0.00140 -0.00281 2.01610 A6 2.03870 -0.00037 -0.00150 -0.00190 -0.00348 2.03522 A7 2.17748 0.00004 0.00174 -0.00023 0.00163 2.17911 A8 2.07176 0.00006 -0.00046 0.00027 -0.00024 2.07152 A9 2.03364 -0.00010 -0.00128 -0.00002 -0.00135 2.03229 A10 2.02999 -0.00020 -0.00283 -0.00095 -0.00381 2.02618 A11 1.89304 0.00004 -0.00052 0.00089 0.00035 1.89339 A12 1.89022 0.00011 0.00175 -0.00018 0.00156 1.89178 A13 1.90169 -0.00007 -0.00053 -0.00074 -0.00126 1.90043 A14 1.89360 0.00004 0.00082 0.00001 0.00083 1.89442 A15 1.84680 0.00011 0.00177 0.00119 0.00297 1.84977 A16 2.02998 -0.00020 -0.00283 -0.00095 -0.00381 2.02617 A17 1.89358 0.00004 0.00082 0.00000 0.00082 1.89441 A18 1.90171 -0.00007 -0.00053 -0.00074 -0.00125 1.90045 A19 1.89023 0.00011 0.00175 -0.00018 0.00157 1.89180 A20 1.89303 0.00004 -0.00052 0.00088 0.00035 1.89338 A21 1.84680 0.00011 0.00177 0.00119 0.00297 1.84977 A22 2.17748 0.00004 0.00174 -0.00023 0.00163 2.17911 A23 2.03364 -0.00010 -0.00128 -0.00002 -0.00135 2.03229 A24 2.07176 0.00006 -0.00046 0.00027 -0.00024 2.07152 A25 0.89497 0.00013 0.01024 -0.00230 0.00786 0.90283 A26 2.01896 0.00000 -0.00137 -0.00138 -0.00278 2.01618 A27 1.78973 0.00032 -0.00531 0.00624 0.00090 1.79063 A28 2.12599 0.00006 0.00179 -0.00083 0.00110 2.12709 A29 2.11848 0.00031 -0.00033 0.00274 0.00240 2.12088 A30 2.03870 -0.00037 -0.00150 -0.00190 -0.00348 2.03522 D1 -1.43540 -0.00024 0.00059 -0.00257 -0.00190 -1.43730 D2 1.73363 -0.00016 0.00022 -0.00372 -0.00343 1.73020 D3 -0.02818 0.00006 0.00069 0.00250 0.00320 -0.02498 D4 3.14085 0.00013 0.00033 0.00135 0.00167 -3.14066 D5 3.12022 -0.00026 -0.00118 -0.00007 -0.00121 3.11901 D6 0.00607 -0.00018 -0.00155 -0.00122 -0.00274 0.00333 D7 0.00010 0.00000 0.00001 0.00003 0.00005 0.00014 D8 -1.94343 -0.00011 -0.00558 0.00065 -0.00481 -1.94824 D9 2.10066 0.00011 0.00168 -0.00090 0.00081 2.10147 D10 -2.10040 -0.00011 -0.00165 0.00099 -0.00068 -2.10108 D11 2.23926 -0.00022 -0.00723 0.00161 -0.00553 2.23373 D12 0.00017 0.00000 0.00002 0.00006 0.00008 0.00025 D13 1.94366 0.00011 0.00560 -0.00057 0.00492 1.94857 D14 0.00013 0.00000 0.00002 0.00005 0.00006 0.00019 D15 -2.23896 0.00022 0.00727 -0.00150 0.00568 -2.23328 D16 2.10161 -0.00006 -0.01133 0.00334 -0.00797 2.09365 D17 -0.04818 0.00014 -0.00814 0.00430 -0.00384 -0.05202 D18 -2.04476 -0.00007 -0.01085 0.00254 -0.00832 -2.05308 D19 -1.06688 -0.00013 -0.01097 0.00447 -0.00645 -1.07333 D20 3.06651 0.00007 -0.00778 0.00543 -0.00233 3.06419 D21 1.06993 -0.00014 -0.01048 0.00367 -0.00680 1.06313 D22 0.00024 0.00000 0.00003 0.00009 0.00012 0.00036 D23 2.13528 0.00003 0.00096 -0.00081 0.00014 2.13543 D24 -2.14505 0.00015 0.00325 0.00020 0.00343 -2.14162 D25 2.14553 -0.00015 -0.00320 -0.00002 -0.00320 2.14234 D26 -2.00261 -0.00011 -0.00226 -0.00093 -0.00317 -2.00578 D27 0.00024 0.00000 0.00003 0.00009 0.00012 0.00036 D28 -2.13480 -0.00003 -0.00091 0.00099 0.00009 -2.13471 D29 0.00024 0.00000 0.00003 0.00009 0.00012 0.00036 D30 2.00310 0.00011 0.00232 0.00111 0.00340 2.00650 D31 -2.10176 0.00006 0.01132 -0.00339 0.00790 -2.09385 D32 1.06674 0.00013 0.01096 -0.00452 0.00639 1.07313 D33 2.04463 0.00007 0.01084 -0.00258 0.00826 2.05289 D34 -1.07006 0.00014 0.01047 -0.00371 0.00675 -1.06331 D35 0.04804 -0.00014 0.00813 -0.00434 0.00378 0.05183 D36 -3.06664 -0.00007 0.00776 -0.00547 0.00227 -3.06438 D37 1.43527 0.00024 -0.00060 0.00251 0.00183 1.43710 D38 -3.12025 0.00026 0.00118 0.00006 0.00119 -3.11905 D39 0.02814 -0.00006 -0.00070 -0.00252 -0.00322 0.02492 D40 -1.73377 0.00016 -0.00024 0.00366 0.00336 -1.73041 D41 -0.00610 0.00018 0.00154 0.00121 0.00272 -0.00338 D42 -3.14090 -0.00013 -0.00033 -0.00137 -0.00169 3.14060 Item Value Threshold Converged? Maximum Force 0.000585 0.000015 NO RMS Force 0.000189 0.000010 NO Maximum Displacement 0.027823 0.000060 NO RMS Displacement 0.008245 0.000040 NO Predicted change in Energy=-1.088910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274223 -0.991617 0.138373 2 6 0 -1.448289 -0.122713 -0.445298 3 6 0 -0.786048 1.036410 0.251475 4 6 0 0.786017 1.036348 0.251681 5 6 0 1.448335 -0.122581 -0.445336 6 6 0 2.274220 -0.991635 0.138183 7 1 0 -2.511688 -0.926806 1.198664 8 1 0 -2.742320 -1.800096 -0.416726 9 1 0 -1.243218 -0.230132 -1.511126 10 1 0 -1.140977 1.067535 1.288011 11 1 0 -1.135421 1.967526 -0.216103 12 1 0 1.135570 1.967609 -0.215474 13 1 0 1.140695 1.067069 1.288315 14 1 0 1.243374 -0.229716 -1.511216 15 1 0 2.742343 -1.799979 -0.417091 16 1 0 2.511631 -0.927089 1.198502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333353 0.000000 3 C 2.518005 1.505863 0.000000 4 C 3.672948 2.611767 1.572065 0.000000 5 C 3.866959 2.896624 2.611757 1.505860 0.000000 6 C 4.548442 3.866852 3.673015 2.518004 1.333354 7 H 1.088488 2.116599 2.780147 3.952923 4.362487 8 H 1.086687 2.118713 3.509881 4.576171 4.514029 9 H 2.088942 1.090681 2.218084 2.971406 2.896883 10 H 2.616490 2.124969 1.096061 2.188209 3.335477 11 H 3.190462 2.125916 1.098940 2.185827 3.331200 12 H 4.528677 3.331455 2.185815 1.098940 2.125925 13 H 4.149966 3.335241 2.188222 1.096061 2.124961 14 H 3.959182 2.897012 2.971314 2.218084 1.090681 15 H 5.111548 4.513913 4.576202 3.509874 2.118706 16 H 4.902289 4.362347 3.953085 2.780162 2.116609 6 7 8 9 10 6 C 0.000000 7 H 4.902421 0.000000 8 H 5.111477 1.850760 0.000000 9 H 3.958847 3.072025 2.431009 0.000000 10 H 4.150404 2.421616 3.700505 3.086999 0.000000 11 H 4.528554 3.503260 4.100896 2.553117 1.752819 12 H 3.190411 4.866201 5.410558 3.488182 2.872850 13 H 2.616475 4.162147 5.119141 3.899056 2.281672 14 H 2.088942 4.682934 4.421510 2.486591 3.899187 15 H 1.086687 5.565782 5.484663 4.421089 5.119588 16 H 1.088488 5.023319 5.565528 4.682598 4.162702 11 12 13 14 15 11 H 0.000000 12 H 2.270991 0.000000 13 H 2.873117 1.752821 0.000000 14 H 3.487672 2.553195 3.087000 0.000000 15 H 5.410319 4.100864 3.700493 2.430996 0.000000 16 H 4.866302 3.503163 2.421611 3.072031 1.850758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274227 -0.946794 0.269455 2 6 0 -1.448278 -0.165566 -0.427196 3 6 0 -0.786057 1.077726 0.105074 4 6 0 0.786008 1.077699 0.105330 5 6 0 1.448346 -0.165428 -0.427171 6 6 0 2.274215 -0.946816 0.269397 7 1 0 -2.511722 -0.738045 1.311006 8 1 0 -2.742308 -1.823401 -0.170260 9 1 0 -1.243176 -0.417280 -1.468425 10 1 0 -1.141016 1.249863 1.127680 11 1 0 -1.135418 1.936405 -0.485082 12 1 0 1.135574 1.936584 -0.484407 13 1 0 1.140656 1.249453 1.128109 14 1 0 1.243415 -0.416869 -1.468500 15 1 0 2.742355 -1.823309 -0.170483 16 1 0 2.511597 -0.738325 1.311024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8634351 2.0815569 1.7164740 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3886400558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001889 0.000003 -0.000001 Ang= -0.22 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603104471 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326208 0.000244548 0.000063196 2 6 -0.000095733 -0.000230339 -0.000170835 3 6 0.000046790 0.000253573 0.000134272 4 6 -0.000046728 0.000252475 0.000135833 5 6 0.000097298 -0.000228721 -0.000172960 6 6 -0.000325753 0.000244230 0.000060483 7 1 -0.000178080 -0.000150089 -0.000029342 8 1 -0.000106010 -0.000065989 0.000041624 9 1 -0.000022268 0.000009015 0.000028075 10 1 0.000011110 -0.000051614 -0.000031606 11 1 0.000047816 -0.000008496 -0.000034972 12 1 -0.000047362 -0.000007749 -0.000033334 13 1 -0.000011699 -0.000053481 -0.000031377 14 1 0.000021600 0.000008429 0.000028069 15 1 0.000107582 -0.000065194 0.000041632 16 1 0.000175231 -0.000150597 -0.000028758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326208 RMS 0.000133329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211284 RMS 0.000054868 Search for a local minimum. Step number 27 out of a maximum of 98 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 23 24 25 26 27 DE= -1.60D-05 DEPred=-1.09D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 4.6324D+00 1.6520D-01 Trust test= 1.47D+00 RLast= 5.51D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00137 0.00538 0.01045 0.01354 0.02265 Eigenvalues --- 0.02320 0.02614 0.03101 0.03482 0.03541 Eigenvalues --- 0.03935 0.04146 0.05580 0.05711 0.07416 Eigenvalues --- 0.08031 0.08786 0.09586 0.10399 0.11114 Eigenvalues --- 0.11400 0.11607 0.13535 0.15209 0.15995 Eigenvalues --- 0.16071 0.19677 0.24118 0.29849 0.36013 Eigenvalues --- 0.36145 0.36526 0.36527 0.36546 0.36571 Eigenvalues --- 0.36602 0.36614 0.36615 0.39282 0.44516 Eigenvalues --- 0.47533 0.64391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-7.60068909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42635 -0.55612 0.17013 -0.04036 Iteration 1 RMS(Cart)= 0.00076170 RMS(Int)= 0.00001448 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51967 -0.00002 0.00015 -0.00025 -0.00011 2.51956 R2 8.59531 0.00001 -0.00385 0.00054 -0.00328 8.59203 R3 2.05695 0.00000 0.00011 -0.00007 0.00003 2.05698 R4 2.05354 0.00007 0.00007 0.00024 0.00032 2.05386 R5 2.84567 0.00021 0.00038 0.00056 0.00092 2.84659 R6 2.06109 -0.00003 0.00003 -0.00014 -0.00011 2.06097 R7 2.97077 -0.00004 0.00071 -0.00076 -0.00008 2.97069 R8 2.07126 -0.00003 -0.00006 -0.00006 -0.00012 2.07114 R9 2.07669 -0.00001 -0.00010 0.00006 -0.00003 2.07666 R10 2.84566 0.00021 0.00038 0.00055 0.00092 2.84659 R11 2.07670 -0.00001 -0.00010 0.00006 -0.00003 2.07666 R12 2.07126 -0.00003 -0.00006 -0.00006 -0.00012 2.07114 R13 2.51967 -0.00002 0.00015 -0.00025 -0.00011 2.51956 R14 2.06109 -0.00003 0.00003 -0.00014 -0.00011 2.06098 R15 2.05354 0.00007 0.00007 0.00024 0.00032 2.05386 R16 2.05694 0.00000 0.00011 -0.00007 0.00003 2.05698 A1 0.90275 0.00001 0.00066 -0.00021 0.00046 0.90321 A2 2.12086 0.00014 0.00124 0.00054 0.00178 2.12264 A3 2.12710 0.00000 0.00009 -0.00003 0.00002 2.12712 A4 1.79077 0.00012 0.00150 0.00017 0.00168 1.79244 A5 2.01610 0.00001 -0.00006 -0.00004 -0.00009 2.01601 A6 2.03522 -0.00014 -0.00131 -0.00051 -0.00180 2.03342 A7 2.17911 0.00000 0.00009 0.00011 0.00017 2.17928 A8 2.07152 -0.00001 0.00009 -0.00015 -0.00004 2.07148 A9 2.03229 0.00000 -0.00017 0.00003 -0.00013 2.03216 A10 2.02618 -0.00002 -0.00046 0.00007 -0.00038 2.02580 A11 1.89339 -0.00002 0.00022 -0.00065 -0.00043 1.89296 A12 1.89178 0.00003 0.00014 0.00006 0.00019 1.89198 A13 1.90043 0.00001 -0.00055 0.00067 0.00011 1.90055 A14 1.89442 -0.00002 -0.00011 -0.00003 -0.00014 1.89429 A15 1.84977 0.00003 0.00090 -0.00014 0.00075 1.85052 A16 2.02617 -0.00002 -0.00046 0.00007 -0.00038 2.02579 A17 1.89441 -0.00002 -0.00011 -0.00003 -0.00014 1.89426 A18 1.90045 0.00001 -0.00055 0.00067 0.00012 1.90057 A19 1.89180 0.00003 0.00014 0.00006 0.00020 1.89200 A20 1.89338 -0.00002 0.00021 -0.00065 -0.00044 1.89295 A21 1.84977 0.00003 0.00090 -0.00014 0.00076 1.85052 A22 2.17911 0.00000 0.00009 0.00011 0.00017 2.17928 A23 2.03229 0.00000 -0.00017 0.00003 -0.00013 2.03217 A24 2.07152 -0.00001 0.00009 -0.00015 -0.00004 2.07147 A25 0.90283 0.00001 0.00067 -0.00017 0.00051 0.90334 A26 2.01618 0.00002 -0.00005 -0.00001 -0.00005 2.01613 A27 1.79063 0.00012 0.00148 0.00012 0.00161 1.79224 A28 2.12709 0.00000 0.00009 -0.00003 0.00002 2.12710 A29 2.12088 0.00014 0.00124 0.00055 0.00179 2.12267 A30 2.03522 -0.00014 -0.00131 -0.00051 -0.00180 2.03341 D1 -1.43730 -0.00002 -0.00026 -0.00013 -0.00042 -1.43772 D2 1.73020 -0.00002 -0.00099 0.00054 -0.00046 1.72974 D3 -0.02498 0.00004 0.00132 -0.00051 0.00081 -0.02417 D4 -3.14066 0.00005 0.00059 0.00016 0.00076 -3.13990 D5 3.11901 -0.00005 -0.00051 0.00001 -0.00051 3.11851 D6 0.00333 -0.00004 -0.00123 0.00069 -0.00055 0.00278 D7 0.00014 0.00000 0.00002 0.00005 0.00007 0.00021 D8 -1.94824 0.00001 -0.00018 0.00012 -0.00009 -1.94833 D9 2.10147 0.00008 0.00032 0.00070 0.00101 2.10248 D10 -2.10108 -0.00008 -0.00028 -0.00055 -0.00082 -2.10190 D11 2.23373 -0.00007 -0.00047 -0.00048 -0.00098 2.23275 D12 0.00025 0.00000 0.00003 0.00009 0.00012 0.00037 D13 1.94857 -0.00001 0.00022 0.00000 0.00025 1.94882 D14 0.00019 0.00000 0.00002 0.00007 0.00009 0.00029 D15 -2.23328 0.00007 0.00052 0.00064 0.00120 -2.23209 D16 2.09365 0.00000 -0.00061 0.00014 -0.00047 2.09318 D17 -0.05202 0.00001 0.00027 -0.00027 0.00000 -0.05203 D18 -2.05308 -0.00002 -0.00097 0.00020 -0.00077 -2.05385 D19 -1.07333 -0.00001 0.00011 -0.00052 -0.00042 -1.07375 D20 3.06419 0.00000 0.00098 -0.00093 0.00004 3.06423 D21 1.06313 -0.00003 -0.00026 -0.00046 -0.00072 1.06241 D22 0.00036 0.00000 0.00004 0.00013 0.00017 0.00053 D23 2.13543 0.00000 -0.00019 0.00023 0.00005 2.13548 D24 -2.14162 0.00003 0.00051 0.00041 0.00093 -2.14069 D25 2.14234 -0.00003 -0.00043 -0.00014 -0.00058 2.14175 D26 -2.00578 -0.00003 -0.00066 -0.00004 -0.00071 -2.00649 D27 0.00036 0.00000 0.00004 0.00013 0.00017 0.00054 D28 -2.13471 0.00000 0.00027 0.00003 0.00029 -2.13441 D29 0.00036 0.00000 0.00004 0.00013 0.00017 0.00053 D30 2.00650 0.00003 0.00074 0.00031 0.00105 2.00755 D31 -2.09385 0.00000 0.00058 -0.00022 0.00038 -2.09348 D32 1.07313 0.00001 -0.00013 0.00045 0.00033 1.07346 D33 2.05289 0.00002 0.00095 -0.00027 0.00068 2.05357 D34 -1.06331 0.00003 0.00024 0.00039 0.00063 -1.06268 D35 0.05183 -0.00001 -0.00029 0.00020 -0.00008 0.05174 D36 -3.06438 0.00000 -0.00100 0.00087 -0.00013 -3.06451 D37 1.43710 0.00002 0.00024 0.00005 0.00031 1.43741 D38 -3.11905 0.00005 0.00050 -0.00003 0.00049 -3.11857 D39 0.02492 -0.00004 -0.00132 0.00049 -0.00084 0.02409 D40 -1.73041 0.00001 0.00096 -0.00062 0.00036 -1.73005 D41 -0.00338 0.00004 0.00123 -0.00070 0.00053 -0.00284 D42 3.14060 -0.00005 -0.00060 -0.00018 -0.00079 3.13981 Item Value Threshold Converged? Maximum Force 0.000211 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.002970 0.000060 NO RMS Displacement 0.000762 0.000040 NO Predicted change in Energy=-1.190220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273356 -0.991939 0.138589 2 6 0 -1.447954 -0.122677 -0.445164 3 6 0 -0.786035 1.037346 0.251475 4 6 0 0.785987 1.037256 0.251780 5 6 0 1.448024 -0.122477 -0.445222 6 6 0 2.273351 -0.991962 0.138309 7 1 0 -2.512585 -0.928243 1.198570 8 1 0 -2.741445 -1.800602 -0.416576 9 1 0 -1.242832 -0.230163 -1.510915 10 1 0 -1.141124 1.068165 1.287898 11 1 0 -1.135215 1.968225 -0.216678 12 1 0 1.135431 1.968351 -0.215748 13 1 0 1.140704 1.067478 1.288348 14 1 0 1.243070 -0.229541 -1.511049 15 1 0 2.741482 -1.800424 -0.417115 16 1 0 2.512497 -0.928661 1.198331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333294 0.000000 3 C 2.518504 1.506352 0.000000 4 C 3.672877 2.611833 1.572022 0.000000 5 C 3.865937 2.895979 2.611819 1.506348 0.000000 6 C 4.546706 3.865774 3.672974 2.518502 1.333295 7 H 1.088507 2.117602 2.782355 3.954766 4.363226 8 H 1.086854 2.118813 3.510537 4.576343 4.513156 9 H 2.088814 1.090620 2.218392 2.971456 2.896206 10 H 2.616656 2.125030 1.095998 2.188209 3.335420 11 H 3.191261 2.126471 1.098922 2.185675 3.331125 12 H 4.528653 3.331502 2.185658 1.098922 2.126484 13 H 4.149572 3.335069 2.188227 1.095998 2.125018 14 H 3.958258 2.896402 2.971323 2.218392 1.090622 15 H 5.109898 4.512981 4.576388 3.510528 2.118804 16 H 4.902187 4.363010 3.955001 2.782377 2.117617 6 7 8 9 10 6 C 0.000000 7 H 4.902387 0.000000 8 H 5.109792 1.849887 0.000000 9 H 3.957754 3.072604 2.430987 0.000000 10 H 4.150219 2.423742 3.700822 3.086965 0.000000 11 H 4.528470 3.505652 4.101706 2.553339 1.753252 12 H 3.191186 4.868118 5.410684 3.488131 2.872976 13 H 2.616634 4.163831 5.118958 3.898845 2.281829 14 H 2.088814 4.683499 4.420686 2.485903 3.899042 15 H 1.086855 5.565641 5.482927 4.420054 5.119620 16 H 1.088506 5.025082 5.565259 4.682991 4.164647 11 12 13 14 15 11 H 0.000000 12 H 2.270646 0.000000 13 H 2.873370 1.753255 0.000000 14 H 3.487379 2.553452 3.086966 0.000000 15 H 5.410330 4.101660 3.700805 2.430968 0.000000 16 H 4.868265 3.505511 2.423734 3.072613 1.849884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273363 -0.947334 0.269294 2 6 0 -1.447937 -0.165517 -0.427201 3 6 0 -0.786048 1.078461 0.105261 4 6 0 0.785975 1.078422 0.105640 5 6 0 1.448041 -0.165311 -0.427164 6 6 0 2.273343 -0.947370 0.269210 7 1 0 -2.512638 -0.740100 1.310759 8 1 0 -2.741429 -1.823979 -0.170775 9 1 0 -1.242770 -0.416921 -1.468429 10 1 0 -1.141181 1.249920 1.127852 11 1 0 -1.135208 1.937034 -0.485136 12 1 0 1.135438 1.937299 -0.484136 13 1 0 1.140648 1.249314 1.128486 14 1 0 1.243132 -0.416308 -1.468543 15 1 0 2.741498 -1.823845 -0.171104 16 1 0 2.512444 -0.740518 1.310790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8582729 2.0825976 1.7167322 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3791056686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000004 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603105881 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063921 0.000025189 0.000013981 2 6 0.000007744 0.000022728 -0.000008440 3 6 -0.000015889 -0.000022130 0.000006378 4 6 0.000016134 -0.000023766 0.000008578 5 6 -0.000005568 0.000025101 -0.000011441 6 6 -0.000063276 0.000024836 0.000009945 7 1 -0.000037502 -0.000013613 -0.000013908 8 1 -0.000005781 0.000005974 0.000013200 9 1 -0.000018398 -0.000005895 0.000001088 10 1 -0.000004328 0.000012951 -0.000009485 11 1 -0.000000230 -0.000024347 -0.000002273 12 1 0.000000889 -0.000023225 0.000000211 13 1 0.000003486 0.000010179 -0.000009117 14 1 0.000017394 -0.000006766 0.000001057 15 1 0.000008081 0.000007208 0.000013226 16 1 0.000033322 -0.000014424 -0.000013001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063921 RMS 0.000019844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030482 RMS 0.000010882 Search for a local minimum. Step number 28 out of a maximum of 98 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 23 24 25 26 27 28 DE= -1.41D-06 DEPred=-1.19D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-03 DXNew= 4.6324D+00 2.0714D-02 Trust test= 1.18D+00 RLast= 6.90D-03 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00139 0.00537 0.01035 0.01355 0.02290 Eigenvalues --- 0.02319 0.02553 0.03101 0.03450 0.03541 Eigenvalues --- 0.03937 0.04148 0.05580 0.05597 0.07266 Eigenvalues --- 0.07428 0.08221 0.09178 0.10395 0.11112 Eigenvalues --- 0.11599 0.11604 0.13531 0.15195 0.15995 Eigenvalues --- 0.16194 0.19677 0.24157 0.30981 0.36003 Eigenvalues --- 0.36145 0.36480 0.36526 0.36527 0.36568 Eigenvalues --- 0.36601 0.36614 0.36615 0.39281 0.44515 Eigenvalues --- 0.47531 0.65115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.94492123D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00246 0.08297 -0.13242 0.06609 -0.01910 Iteration 1 RMS(Cart)= 0.00033319 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51956 -0.00002 0.00000 -0.00002 -0.00003 2.51953 R2 8.59203 0.00000 0.00139 -0.00055 0.00085 8.59288 R3 2.05698 -0.00001 0.00001 -0.00003 -0.00002 2.05696 R4 2.05386 -0.00001 0.00000 0.00000 0.00000 2.05386 R5 2.84659 -0.00003 0.00004 -0.00013 -0.00009 2.84650 R6 2.06097 0.00000 0.00001 -0.00002 -0.00002 2.06096 R7 2.97069 0.00001 0.00000 0.00004 0.00002 2.97072 R8 2.07114 -0.00001 -0.00001 -0.00001 -0.00003 2.07111 R9 2.07666 -0.00002 -0.00002 -0.00003 -0.00006 2.07661 R10 2.84659 -0.00003 0.00004 -0.00013 -0.00010 2.84649 R11 2.07666 -0.00002 -0.00002 -0.00003 -0.00006 2.07661 R12 2.07114 -0.00001 -0.00001 -0.00001 -0.00003 2.07111 R13 2.51956 -0.00002 0.00000 -0.00001 -0.00003 2.51954 R14 2.06098 0.00000 0.00001 -0.00002 -0.00001 2.06096 R15 2.05386 -0.00001 0.00000 0.00000 0.00000 2.05386 R16 2.05698 -0.00001 0.00001 -0.00003 -0.00002 2.05696 A1 0.90321 0.00000 -0.00033 0.00010 -0.00023 0.90298 A2 2.12264 0.00002 0.00026 0.00005 0.00032 2.12296 A3 2.12712 0.00000 -0.00007 0.00002 -0.00007 2.12706 A4 1.79244 0.00003 0.00056 0.00009 0.00065 1.79310 A5 2.01601 0.00000 0.00002 0.00010 0.00012 2.01612 A6 2.03342 -0.00002 -0.00019 -0.00007 -0.00025 2.03317 A7 2.17928 0.00000 -0.00005 0.00003 -0.00003 2.17924 A8 2.07148 -0.00001 0.00004 -0.00013 -0.00009 2.07139 A9 2.03216 0.00001 0.00002 0.00009 0.00012 2.03229 A10 2.02580 0.00000 0.00002 0.00001 0.00003 2.02582 A11 1.89296 0.00000 0.00007 0.00002 0.00009 1.89305 A12 1.89198 -0.00001 -0.00005 -0.00007 -0.00012 1.89186 A13 1.90055 0.00000 -0.00008 0.00007 -0.00001 1.90053 A14 1.89429 0.00000 -0.00005 0.00003 -0.00002 1.89427 A15 1.85052 0.00000 0.00010 -0.00006 0.00003 1.85055 A16 2.02579 0.00000 0.00002 0.00000 0.00002 2.02581 A17 1.89426 0.00000 -0.00005 0.00002 -0.00003 1.89424 A18 1.90057 0.00000 -0.00008 0.00008 0.00000 1.90057 A19 1.89200 -0.00001 -0.00005 -0.00006 -0.00011 1.89189 A20 1.89295 0.00000 0.00007 0.00002 0.00009 1.89303 A21 1.85052 0.00000 0.00010 -0.00006 0.00003 1.85056 A22 2.17928 0.00000 -0.00005 0.00003 -0.00003 2.17924 A23 2.03217 0.00002 0.00002 0.00010 0.00012 2.03229 A24 2.07147 -0.00001 0.00004 -0.00013 -0.00009 2.07138 A25 0.90334 0.00000 -0.00033 0.00014 -0.00018 0.90316 A26 2.01613 0.00001 0.00002 0.00014 0.00016 2.01629 A27 1.79224 0.00002 0.00056 0.00002 0.00058 1.79282 A28 2.12710 0.00000 -0.00007 0.00001 -0.00007 2.12703 A29 2.12267 0.00002 0.00026 0.00006 0.00032 2.12299 A30 2.03341 -0.00002 -0.00019 -0.00007 -0.00025 2.03316 D1 -1.43772 0.00000 -0.00011 0.00000 -0.00012 -1.43783 D2 1.72974 0.00000 -0.00023 0.00013 -0.00011 1.72963 D3 -0.02417 0.00002 0.00023 0.00016 0.00039 -0.02378 D4 -3.13990 0.00002 0.00011 0.00029 0.00040 -3.13950 D5 3.11851 0.00000 -0.00004 -0.00017 -0.00021 3.11830 D6 0.00278 0.00000 -0.00016 -0.00004 -0.00020 0.00258 D7 0.00021 0.00000 0.00000 0.00007 0.00007 0.00028 D8 -1.94833 0.00001 0.00020 0.00012 0.00031 -1.94802 D9 2.10248 0.00001 -0.00003 0.00010 0.00007 2.10256 D10 -2.10190 -0.00001 0.00004 0.00009 0.00013 -2.10177 D11 2.23275 0.00000 0.00023 0.00014 0.00037 2.23311 D12 0.00037 0.00000 0.00001 0.00013 0.00013 0.00050 D13 1.94882 -0.00001 -0.00019 0.00005 -0.00014 1.94869 D14 0.00029 0.00000 0.00000 0.00010 0.00010 0.00039 D15 -2.23209 0.00000 -0.00022 0.00008 -0.00014 -2.23222 D16 2.09318 0.00000 0.00040 -0.00020 0.00020 2.09337 D17 -0.05203 -0.00001 0.00043 -0.00031 0.00012 -0.05191 D18 -2.05385 0.00000 0.00031 -0.00021 0.00010 -2.05375 D19 -1.07375 0.00000 0.00052 -0.00033 0.00018 -1.07357 D20 3.06423 -0.00001 0.00055 -0.00045 0.00011 3.06434 D21 1.06241 0.00000 0.00043 -0.00034 0.00008 1.06249 D22 0.00053 0.00000 0.00001 0.00018 0.00018 0.00071 D23 2.13548 -0.00001 -0.00008 0.00011 0.00003 2.13551 D24 -2.14069 -0.00001 -0.00004 0.00009 0.00005 -2.14063 D25 2.14175 0.00001 0.00005 0.00026 0.00031 2.14207 D26 -2.00649 0.00000 -0.00004 0.00020 0.00016 -2.00632 D27 0.00054 0.00000 0.00001 0.00018 0.00019 0.00072 D28 -2.13441 0.00001 0.00010 0.00024 0.00034 -2.13408 D29 0.00053 0.00000 0.00001 0.00018 0.00018 0.00071 D30 2.00755 0.00000 0.00005 0.00015 0.00021 2.00776 D31 -2.09348 0.00000 -0.00041 0.00011 -0.00030 -2.09377 D32 1.07346 0.00000 -0.00053 0.00024 -0.00028 1.07318 D33 2.05357 0.00000 -0.00031 0.00013 -0.00019 2.05338 D34 -1.06268 0.00000 -0.00043 0.00026 -0.00017 -1.06285 D35 0.05174 0.00001 -0.00044 0.00022 -0.00022 0.05153 D36 -3.06451 0.00001 -0.00056 0.00036 -0.00020 -3.06471 D37 1.43741 0.00000 0.00011 -0.00010 0.00001 1.43742 D38 -3.11857 0.00000 0.00004 0.00015 0.00019 -3.11838 D39 0.02409 -0.00001 -0.00023 -0.00019 -0.00042 0.02367 D40 -1.73005 0.00000 0.00023 -0.00024 0.00000 -1.73005 D41 -0.00284 0.00000 0.00016 0.00002 0.00018 -0.00267 D42 3.13981 -0.00001 -0.00011 -0.00032 -0.00043 3.13938 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.001692 0.000060 NO RMS Displacement 0.000333 0.000040 NO Predicted change in Energy=-5.659736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273581 -0.991799 0.138631 2 6 0 -1.447958 -0.122753 -0.445100 3 6 0 -0.786051 1.037234 0.251501 4 6 0 0.785985 1.037115 0.251911 5 6 0 1.448054 -0.122481 -0.445178 6 6 0 2.273575 -0.991827 0.138254 7 1 0 -2.513481 -0.927964 1.198441 8 1 0 -2.741798 -1.800348 -0.416595 9 1 0 -1.242721 -0.230505 -1.510793 10 1 0 -1.141192 1.068241 1.287886 11 1 0 -1.135152 1.968010 -0.216847 12 1 0 1.135439 1.968182 -0.215595 13 1 0 1.140626 1.067319 1.288491 14 1 0 1.243046 -0.229661 -1.510975 15 1 0 2.741851 -1.800104 -0.417319 16 1 0 2.513359 -0.928525 1.198122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333280 0.000000 3 C 2.518425 1.506302 0.000000 4 C 3.672910 2.611823 1.572035 0.000000 5 C 3.866149 2.896012 2.611805 1.506298 0.000000 6 C 4.547155 3.865928 3.673040 2.518422 1.333282 7 H 1.088497 2.117765 2.782573 3.955240 4.363948 8 H 1.086855 2.118763 3.510438 4.576390 4.513415 9 H 2.088741 1.090612 2.218421 2.971470 2.896114 10 H 2.616650 2.125044 1.095984 2.188201 3.335495 11 H 3.191058 2.126320 1.098893 2.185650 3.330952 12 H 4.528618 3.331459 2.185627 1.098893 2.126338 13 H 4.149572 3.335022 2.188226 1.095984 2.125028 14 H 3.958373 2.896381 2.971293 2.218422 1.090614 15 H 5.110479 4.513178 4.576450 3.510426 2.118751 16 H 4.903194 4.363654 3.955553 2.782602 2.117785 6 7 8 9 10 6 C 0.000000 7 H 4.903465 0.000000 8 H 5.110335 1.849736 0.000000 9 H 3.957689 3.072658 2.430825 0.000000 10 H 4.150442 2.424048 3.700810 3.087014 0.000000 11 H 4.528371 3.505638 4.101430 2.553299 1.753238 12 H 3.190959 4.868447 5.410655 3.488181 2.872873 13 H 2.616620 4.164343 5.118989 3.898805 2.281818 14 H 2.088742 4.684021 4.420827 2.485768 3.899072 15 H 1.086856 5.566850 5.483649 4.419971 5.119878 16 H 1.088496 5.026839 5.566332 4.683331 4.165438 11 12 13 14 15 11 H 0.000000 12 H 2.270591 0.000000 13 H 2.873404 1.753242 0.000000 14 H 3.487170 2.553450 3.087014 0.000000 15 H 5.410178 4.101370 3.700787 2.430800 0.000000 16 H 4.868642 3.505449 2.424037 3.072671 1.849732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273592 -0.947154 0.269381 2 6 0 -1.447935 -0.165640 -0.427154 3 6 0 -0.786066 1.078370 0.105119 4 6 0 0.785969 1.078318 0.105629 5 6 0 1.448077 -0.165362 -0.427105 6 6 0 2.273563 -0.947203 0.269269 7 1 0 -2.513552 -0.739666 1.310627 8 1 0 -2.741779 -1.823752 -0.170654 9 1 0 -1.242638 -0.417437 -1.468253 10 1 0 -1.141267 1.250145 1.127618 11 1 0 -1.135140 1.936735 -0.485577 12 1 0 1.135451 1.937092 -0.484232 13 1 0 1.140551 1.249330 1.128472 14 1 0 1.243130 -0.416609 -1.468407 15 1 0 2.741870 -1.823573 -0.171095 16 1 0 2.513287 -0.740232 1.310671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8594976 2.0822882 1.7166011 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3790998139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000005 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603105954 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006102 0.000001476 -0.000005887 2 6 0.000002811 0.000000467 0.000014675 3 6 0.000009764 -0.000008662 -0.000004669 4 6 -0.000009419 -0.000010906 -0.000001748 5 6 0.000000086 0.000003707 0.000010611 6 6 -0.000005196 0.000001016 -0.000011248 7 1 -0.000006819 0.000001283 -0.000001016 8 1 0.000001900 -0.000000575 0.000005774 9 1 -0.000007544 -0.000000964 -0.000000173 10 1 -0.000011204 0.000008975 -0.000004863 11 1 -0.000002777 -0.000000838 -0.000003116 12 1 0.000003667 0.000000681 0.000000255 13 1 0.000010061 0.000005229 -0.000004363 14 1 0.000006185 -0.000002146 -0.000000212 15 1 0.000001178 0.000001086 0.000005786 16 1 0.000001206 0.000000172 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014675 RMS 0.000005802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008755 RMS 0.000003188 Search for a local minimum. Step number 29 out of a maximum of 98 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 23 24 25 26 27 28 29 DE= -7.32D-08 DEPred=-5.66D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.02D-03 DXMaxT set to 2.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00133 0.00505 0.01070 0.01354 0.02316 Eigenvalues --- 0.02347 0.02590 0.03099 0.03423 0.03540 Eigenvalues --- 0.03936 0.03976 0.05580 0.05933 0.06365 Eigenvalues --- 0.07492 0.08107 0.09536 0.10395 0.11113 Eigenvalues --- 0.11601 0.11978 0.13547 0.15188 0.15929 Eigenvalues --- 0.15995 0.19677 0.24123 0.30843 0.35979 Eigenvalues --- 0.36145 0.36518 0.36526 0.36527 0.36590 Eigenvalues --- 0.36614 0.36615 0.36617 0.39497 0.44515 Eigenvalues --- 0.47531 0.63357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.84565598D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14417 -0.10925 -0.05045 0.01873 -0.00321 Iteration 1 RMS(Cart)= 0.00014951 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51953 -0.00001 -0.00002 0.00001 -0.00001 2.51952 R2 8.59288 0.00000 0.00025 -0.00016 0.00010 8.59297 R3 2.05696 0.00000 -0.00001 0.00000 0.00000 2.05696 R4 2.05386 0.00000 0.00001 -0.00001 0.00000 2.05386 R5 2.84650 -0.00001 0.00000 0.00000 0.00000 2.84650 R6 2.06096 0.00000 -0.00001 0.00000 0.00000 2.06095 R7 2.97072 0.00000 -0.00004 0.00003 -0.00001 2.97071 R8 2.07111 0.00000 -0.00001 0.00001 0.00000 2.07111 R9 2.07661 0.00000 -0.00001 0.00001 0.00000 2.07660 R10 2.84649 0.00000 0.00000 0.00000 -0.00001 2.84648 R11 2.07661 0.00000 -0.00001 0.00001 0.00000 2.07661 R12 2.07111 0.00000 -0.00001 0.00001 0.00000 2.07111 R13 2.51954 -0.00001 -0.00002 0.00001 -0.00001 2.51953 R14 2.06096 0.00000 -0.00001 0.00000 0.00000 2.06096 R15 2.05386 0.00000 0.00001 -0.00001 0.00000 2.05386 R16 2.05696 0.00000 -0.00001 0.00000 0.00000 2.05696 A1 0.90298 0.00000 -0.00008 0.00004 -0.00004 0.90294 A2 2.12296 0.00000 0.00006 -0.00001 0.00005 2.12301 A3 2.12706 0.00000 -0.00002 0.00003 0.00001 2.12707 A4 1.79310 0.00001 0.00013 -0.00002 0.00011 1.79321 A5 2.01612 0.00000 -0.00001 0.00001 0.00000 2.01613 A6 2.03317 0.00000 -0.00004 -0.00003 -0.00007 2.03310 A7 2.17924 0.00001 0.00000 0.00004 0.00004 2.17928 A8 2.07139 -0.00001 -0.00002 -0.00004 -0.00006 2.07133 A9 2.03229 0.00000 0.00002 -0.00001 0.00002 2.03230 A10 2.02582 0.00000 0.00000 0.00002 0.00002 2.02585 A11 1.89305 0.00000 -0.00001 0.00000 -0.00001 1.89304 A12 1.89186 0.00000 -0.00002 -0.00003 -0.00005 1.89181 A13 1.90053 0.00001 0.00003 0.00005 0.00008 1.90062 A14 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 A15 1.85055 0.00000 -0.00001 -0.00004 -0.00006 1.85049 A16 2.02581 0.00000 0.00000 0.00001 0.00002 2.02582 A17 1.89424 0.00000 0.00000 -0.00001 -0.00001 1.89423 A18 1.90057 0.00001 0.00003 0.00006 0.00009 1.90066 A19 1.89189 0.00000 -0.00002 -0.00002 -0.00004 1.89185 A20 1.89303 0.00000 -0.00001 -0.00001 -0.00001 1.89302 A21 1.85056 0.00000 -0.00001 -0.00004 -0.00005 1.85050 A22 2.17924 0.00000 0.00000 0.00004 0.00004 2.17928 A23 2.03229 0.00000 0.00002 0.00000 0.00002 2.03231 A24 2.07138 -0.00001 -0.00002 -0.00004 -0.00006 2.07133 A25 0.90316 0.00000 -0.00007 0.00010 0.00003 0.90319 A26 2.01629 0.00000 0.00000 0.00007 0.00007 2.01636 A27 1.79282 0.00000 0.00012 -0.00012 0.00000 1.79282 A28 2.12703 0.00000 -0.00002 0.00002 0.00000 2.12703 A29 2.12299 0.00000 0.00006 0.00001 0.00007 2.12306 A30 2.03316 0.00000 -0.00004 -0.00003 -0.00007 2.03309 D1 -1.43783 0.00000 -0.00005 -0.00004 -0.00009 -1.43792 D2 1.72963 0.00000 -0.00001 0.00002 0.00000 1.72963 D3 -0.02378 0.00000 0.00003 -0.00003 0.00000 -0.02378 D4 -3.13950 0.00000 0.00006 0.00003 0.00009 -3.13941 D5 3.11830 0.00000 -0.00001 -0.00005 -0.00006 3.11824 D6 0.00258 0.00000 0.00002 0.00001 0.00003 0.00261 D7 0.00028 0.00000 0.00001 0.00010 0.00011 0.00040 D8 -1.94802 0.00000 0.00006 0.00009 0.00015 -1.94787 D9 2.10256 0.00000 0.00001 0.00018 0.00019 2.10275 D10 -2.10177 0.00000 0.00002 0.00010 0.00012 -2.10165 D11 2.23311 0.00000 0.00006 0.00010 0.00016 2.23328 D12 0.00050 0.00000 0.00002 0.00018 0.00020 0.00071 D13 1.94869 0.00000 -0.00003 0.00015 0.00012 1.94881 D14 0.00039 0.00000 0.00002 0.00014 0.00016 0.00054 D15 -2.23222 0.00000 -0.00002 0.00022 0.00020 -2.23203 D16 2.09337 0.00000 0.00008 -0.00017 -0.00009 2.09328 D17 -0.05191 -0.00001 0.00005 -0.00025 -0.00021 -0.05211 D18 -2.05375 0.00000 0.00007 -0.00018 -0.00011 -2.05386 D19 -1.07357 0.00000 0.00005 -0.00023 -0.00018 -1.07375 D20 3.06434 -0.00001 0.00001 -0.00031 -0.00029 3.06404 D21 1.06249 0.00000 0.00004 -0.00024 -0.00020 1.06229 D22 0.00071 0.00000 0.00003 0.00026 0.00029 0.00100 D23 2.13551 0.00000 0.00001 0.00023 0.00024 2.13575 D24 -2.14063 0.00000 0.00001 0.00021 0.00022 -2.14041 D25 2.14207 0.00000 0.00005 0.00031 0.00036 2.14243 D26 -2.00632 0.00000 0.00003 0.00028 0.00031 -2.00601 D27 0.00072 0.00000 0.00003 0.00026 0.00029 0.00101 D28 -2.13408 0.00000 0.00005 0.00028 0.00034 -2.13374 D29 0.00071 0.00000 0.00003 0.00026 0.00029 0.00100 D30 2.00776 0.00000 0.00003 0.00023 0.00027 2.00803 D31 -2.09377 0.00000 -0.00010 0.00003 -0.00007 -2.09384 D32 1.07318 0.00000 -0.00007 0.00009 0.00002 1.07320 D33 2.05338 0.00000 -0.00009 0.00005 -0.00003 2.05335 D34 -1.06285 0.00000 -0.00005 0.00011 0.00006 -1.06279 D35 0.05153 0.00001 -0.00006 0.00012 0.00006 0.05158 D36 -3.06471 0.00001 -0.00003 0.00018 0.00015 -3.06456 D37 1.43742 0.00000 0.00003 -0.00011 -0.00008 1.43734 D38 -3.11838 0.00000 0.00001 0.00002 0.00003 -3.11835 D39 0.02367 0.00000 -0.00003 -0.00001 -0.00005 0.02362 D40 -1.73005 0.00000 0.00000 -0.00017 -0.00018 -1.73023 D41 -0.00267 0.00000 -0.00002 -0.00004 -0.00006 -0.00273 D42 3.13938 0.00000 -0.00007 -0.00007 -0.00014 3.13924 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000542 0.000060 NO RMS Displacement 0.000150 0.000040 NO Predicted change in Energy=-7.849790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273608 -0.991804 0.138713 2 6 0 -1.447962 -0.122811 -0.445049 3 6 0 -0.786061 1.037249 0.251437 4 6 0 0.785968 1.037084 0.252010 5 6 0 1.448097 -0.122426 -0.445159 6 6 0 2.273599 -0.991841 0.138185 7 1 0 -2.513591 -0.927928 1.198501 8 1 0 -2.741849 -1.800370 -0.416468 9 1 0 -1.242779 -0.230649 -1.510741 10 1 0 -1.141395 1.068496 1.287749 11 1 0 -1.135088 1.967939 -0.217134 12 1 0 1.135486 1.968184 -0.215381 13 1 0 1.140600 1.067208 1.288596 14 1 0 1.243239 -0.229461 -1.510997 15 1 0 2.741925 -1.800023 -0.417482 16 1 0 2.513417 -0.928713 1.198054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333274 0.000000 3 C 2.518444 1.506301 0.000000 4 C 3.672904 2.611836 1.572030 0.000000 5 C 3.866240 2.896059 2.611811 1.506295 0.000000 6 C 4.547206 3.865927 3.673085 2.518440 1.333276 7 H 1.088495 2.117790 2.782662 3.955276 4.364107 8 H 1.086855 2.118765 3.510453 4.576406 4.513531 9 H 2.088700 1.090610 2.218429 2.971574 2.896203 10 H 2.616682 2.125037 1.095984 2.188257 3.335676 11 H 3.191072 2.126281 1.098892 2.185645 3.330836 12 H 4.528668 3.331548 2.185613 1.098893 2.126306 13 H 4.149527 3.335014 2.188292 1.095984 2.125015 14 H 3.958651 2.896581 2.971328 2.218429 1.090612 15 H 5.110591 4.513198 4.576489 3.510437 2.118747 16 H 4.903242 4.363689 3.955711 2.782703 2.117818 6 7 8 9 10 6 C 0.000000 7 H 4.903625 0.000000 8 H 5.110389 1.849697 0.000000 9 H 3.957687 3.072646 2.430775 0.000000 10 H 4.150743 2.424169 3.700837 3.087005 0.000000 11 H 4.528322 3.505758 4.101410 2.553195 1.753200 12 H 3.190934 4.868500 5.410745 3.488405 2.872808 13 H 2.616641 4.164349 5.118950 3.898873 2.281995 14 H 2.088700 4.684336 4.421162 2.486018 3.899250 15 H 1.086855 5.567082 5.483774 4.419956 5.120194 16 H 1.088494 5.027008 5.566353 4.683361 4.165877 11 12 13 14 15 11 H 0.000000 12 H 2.270575 0.000000 13 H 2.873551 1.753206 0.000000 14 H 3.486989 2.553405 3.087006 0.000000 15 H 5.410075 4.101327 3.700805 2.430741 0.000000 16 H 4.868772 3.505497 2.424154 3.072664 1.849691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273625 -0.947151 0.269391 2 6 0 -1.447930 -0.165687 -0.427144 3 6 0 -0.786082 1.078376 0.105029 4 6 0 0.785947 1.078303 0.105744 5 6 0 1.448129 -0.165297 -0.427075 6 6 0 2.273582 -0.947222 0.269235 7 1 0 -2.513693 -0.739634 1.310605 8 1 0 -2.741824 -1.823757 -0.170615 9 1 0 -1.242662 -0.417562 -1.468227 10 1 0 -1.141498 1.250372 1.127417 11 1 0 -1.135069 1.936631 -0.485878 12 1 0 1.135505 1.937130 -0.483994 13 1 0 1.140497 1.249230 1.128612 14 1 0 1.243355 -0.416400 -1.468444 15 1 0 2.741950 -1.823507 -0.171231 16 1 0 2.513315 -0.740430 1.310669 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8595304 2.0822343 1.7165606 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3781986373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000007 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603105965 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003922 -0.000003945 0.000001480 2 6 0.000002780 -0.000000857 0.000009785 3 6 0.000001366 -0.000004463 -0.000006169 4 6 -0.000000878 -0.000007616 -0.000002074 5 6 0.000001288 0.000003702 0.000004105 6 6 0.000005200 -0.000004574 -0.000006014 7 1 -0.000002037 0.000004908 0.000001772 8 1 0.000004103 -0.000000695 0.000001883 9 1 -0.000000661 -0.000000225 -0.000001184 10 1 -0.000002614 0.000006249 -0.000001255 11 1 -0.000000269 0.000000654 -0.000005303 12 1 0.000001523 0.000002785 -0.000000574 13 1 0.000001002 0.000000992 -0.000000558 14 1 -0.000001255 -0.000001896 -0.000001238 15 1 0.000000194 0.000001630 0.000001890 16 1 -0.000005819 0.000003350 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009785 RMS 0.000003505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004761 RMS 0.000001684 Search for a local minimum. Step number 30 out of a maximum of 98 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 23 24 25 26 27 28 29 30 DE= -1.13D-08 DEPred=-7.85D-09 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.19D-03 DXMaxT set to 2.75D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00134 0.00185 0.01096 0.01348 0.02296 Eigenvalues --- 0.02323 0.02652 0.03089 0.03467 0.03538 Eigenvalues --- 0.03929 0.04001 0.05541 0.05581 0.06821 Eigenvalues --- 0.07908 0.08624 0.10281 0.10416 0.11131 Eigenvalues --- 0.11605 0.12082 0.13656 0.15166 0.15995 Eigenvalues --- 0.17141 0.19679 0.24464 0.30861 0.36103 Eigenvalues --- 0.36148 0.36511 0.36526 0.36527 0.36603 Eigenvalues --- 0.36614 0.36615 0.36676 0.39750 0.44516 Eigenvalues --- 0.47531 0.63866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.39511659D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.77370 -0.62911 -0.14845 0.00098 0.00287 Iteration 1 RMS(Cart)= 0.00042699 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51952 0.00000 -0.00001 -0.00001 -0.00002 2.51950 R2 8.59297 0.00000 0.00034 -0.00002 0.00032 8.59330 R3 2.05696 0.00000 -0.00001 0.00000 0.00000 2.05696 R4 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R5 2.84650 0.00000 -0.00002 -0.00001 -0.00003 2.84647 R6 2.06095 0.00000 -0.00001 0.00000 0.00000 2.06095 R7 2.97071 0.00000 -0.00001 0.00000 -0.00001 2.97069 R8 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R9 2.07660 0.00000 -0.00001 0.00001 0.00000 2.07660 R10 2.84648 0.00000 -0.00003 -0.00001 -0.00004 2.84645 R11 2.07661 0.00000 -0.00001 0.00001 0.00000 2.07661 R12 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R13 2.51953 0.00000 -0.00001 0.00000 -0.00002 2.51951 R14 2.06096 0.00000 0.00000 0.00001 0.00000 2.06096 R15 2.05386 0.00000 0.00000 0.00000 -0.00001 2.05385 R16 2.05696 0.00000 -0.00001 0.00000 0.00000 2.05695 A1 0.90294 0.00000 -0.00009 -0.00009 -0.00018 0.90275 A2 2.12301 0.00000 0.00007 -0.00001 0.00007 2.12308 A3 2.12707 0.00000 0.00000 0.00001 0.00001 2.12708 A4 1.79321 0.00000 0.00017 0.00017 0.00034 1.79355 A5 2.01613 0.00000 0.00003 -0.00009 -0.00006 2.01607 A6 2.03310 0.00000 -0.00007 -0.00001 -0.00008 2.03303 A7 2.17928 0.00000 0.00002 0.00004 0.00006 2.17934 A8 2.07133 0.00000 -0.00006 -0.00002 -0.00008 2.07125 A9 2.03230 0.00000 0.00003 -0.00002 0.00002 2.03232 A10 2.02585 0.00000 0.00003 0.00000 0.00003 2.02588 A11 1.89304 0.00000 0.00001 0.00002 0.00002 1.89306 A12 1.89181 0.00000 -0.00006 -0.00003 -0.00009 1.89172 A13 1.90062 0.00000 0.00006 0.00004 0.00010 1.90072 A14 1.89427 0.00000 0.00000 0.00001 0.00001 1.89427 A15 1.85049 0.00000 -0.00005 -0.00004 -0.00009 1.85041 A16 2.02582 0.00000 0.00003 -0.00001 0.00001 2.02584 A17 1.89423 0.00000 -0.00001 -0.00002 -0.00003 1.89419 A18 1.90066 0.00000 0.00008 0.00007 0.00015 1.90081 A19 1.89185 0.00000 -0.00005 -0.00001 -0.00006 1.89179 A20 1.89302 0.00000 0.00000 0.00000 0.00000 1.89302 A21 1.85050 0.00000 -0.00005 -0.00003 -0.00008 1.85042 A22 2.17928 0.00000 0.00002 0.00004 0.00006 2.17934 A23 2.03231 0.00000 0.00004 -0.00001 0.00002 2.03233 A24 2.07133 0.00000 -0.00006 -0.00003 -0.00009 2.07124 A25 0.90319 0.00000 -0.00003 0.00007 0.00005 0.90324 A26 2.01636 0.00000 0.00009 0.00006 0.00015 2.01650 A27 1.79282 0.00000 0.00007 -0.00008 -0.00001 1.79281 A28 2.12703 0.00000 -0.00001 -0.00001 -0.00002 2.12701 A29 2.12306 0.00000 0.00008 0.00002 0.00011 2.12317 A30 2.03309 0.00000 -0.00007 -0.00002 -0.00009 2.03301 D1 -1.43792 0.00000 -0.00008 -0.00023 -0.00031 -1.43823 D2 1.72963 0.00000 0.00000 -0.00018 -0.00018 1.72946 D3 -0.02378 0.00000 0.00004 -0.00005 0.00000 -0.02378 D4 -3.13941 0.00000 0.00012 0.00000 0.00012 -3.13928 D5 3.11824 0.00000 -0.00007 -0.00005 -0.00013 3.11811 D6 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D7 0.00040 0.00000 0.00010 0.00025 0.00035 0.00074 D8 -1.94787 0.00000 0.00018 0.00028 0.00046 -1.94741 D9 2.10275 0.00000 0.00015 0.00033 0.00048 2.10323 D10 -2.10165 0.00000 0.00012 0.00037 0.00049 -2.10116 D11 2.23328 0.00000 0.00020 0.00040 0.00060 2.23387 D12 0.00071 0.00000 0.00018 0.00045 0.00062 0.00133 D13 1.94881 0.00000 0.00006 0.00031 0.00037 1.94917 D14 0.00054 0.00000 0.00013 0.00034 0.00048 0.00102 D15 -2.23203 0.00000 0.00011 0.00039 0.00050 -2.23152 D16 2.09328 0.00000 -0.00002 -0.00016 -0.00018 2.09310 D17 -0.05211 0.00000 -0.00013 -0.00023 -0.00036 -0.05247 D18 -2.05386 0.00000 -0.00004 -0.00018 -0.00022 -2.05408 D19 -1.07375 0.00000 -0.00009 -0.00022 -0.00031 -1.07405 D20 3.06404 0.00000 -0.00021 -0.00028 -0.00049 3.06355 D21 1.06229 0.00000 -0.00012 -0.00023 -0.00035 1.06195 D22 0.00100 0.00000 0.00025 0.00063 0.00088 0.00188 D23 2.13575 0.00000 0.00019 0.00060 0.00078 2.13653 D24 -2.14041 0.00000 0.00016 0.00058 0.00075 -2.13967 D25 2.14243 0.00000 0.00033 0.00068 0.00102 2.14344 D26 -2.00601 0.00000 0.00027 0.00065 0.00092 -2.00509 D27 0.00101 0.00000 0.00025 0.00064 0.00089 0.00190 D28 -2.13374 0.00000 0.00031 0.00066 0.00097 -2.13277 D29 0.00100 0.00000 0.00025 0.00063 0.00088 0.00188 D30 2.00803 0.00000 0.00022 0.00062 0.00084 2.00887 D31 -2.09384 0.00000 -0.00012 -0.00018 -0.00030 -2.09414 D32 1.07320 0.00000 -0.00004 -0.00012 -0.00016 1.07304 D33 2.05335 0.00000 -0.00008 -0.00014 -0.00022 2.05313 D34 -1.06279 0.00000 0.00000 -0.00008 -0.00008 -1.06287 D35 0.05158 0.00000 0.00000 -0.00010 -0.00009 0.05149 D36 -3.06456 0.00000 0.00008 -0.00004 0.00004 -3.06451 D37 1.43734 0.00000 -0.00007 -0.00014 -0.00021 1.43713 D38 -3.11835 0.00000 0.00004 -0.00002 0.00003 -3.11832 D39 0.02362 0.00000 -0.00008 -0.00005 -0.00014 0.02349 D40 -1.73023 0.00000 -0.00015 -0.00020 -0.00035 -1.73058 D41 -0.00273 0.00000 -0.00003 -0.00008 -0.00011 -0.00284 D42 3.13924 0.00000 -0.00016 -0.00011 -0.00027 3.13896 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001548 0.000060 NO RMS Displacement 0.000427 0.000040 NO Predicted change in Energy=-1.336560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273696 -0.991785 0.138940 2 6 0 -1.447922 -0.123002 -0.444930 3 6 0 -0.786100 1.037278 0.251230 4 6 0 0.785922 1.036973 0.252306 5 6 0 1.448180 -0.122272 -0.445138 6 6 0 2.273681 -0.991847 0.137951 7 1 0 -2.513931 -0.927627 1.198653 8 1 0 -2.741938 -1.800449 -0.416089 9 1 0 -1.242677 -0.231181 -1.510574 10 1 0 -1.141870 1.069162 1.287374 11 1 0 -1.134899 1.967745 -0.217953 12 1 0 1.135638 1.968211 -0.214664 13 1 0 1.140377 1.066752 1.288962 14 1 0 1.243551 -0.228940 -1.511058 15 1 0 2.742087 -1.799789 -0.417991 16 1 0 2.513597 -0.929096 1.197818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333264 0.000000 3 C 2.518462 1.506286 0.000000 4 C 3.672870 2.611846 1.572023 0.000000 5 C 3.866467 2.896103 2.611799 1.506275 0.000000 6 C 4.547378 3.865873 3.673206 2.518455 1.333268 7 H 1.088494 2.117820 2.782779 3.955282 4.364513 8 H 1.086851 2.118758 3.510457 4.576408 4.513781 9 H 2.088640 1.090608 2.218424 2.971729 2.896157 10 H 2.616760 2.125042 1.095985 2.188329 3.336087 11 H 3.191089 2.126199 1.098891 2.185643 3.330478 12 H 4.528816 3.331813 2.185582 1.098893 2.126245 13 H 4.149220 3.334845 2.188395 1.095985 2.125000 14 H 3.959224 2.896874 2.971271 2.218426 1.090613 15 H 5.110883 4.513150 4.576561 3.510428 2.118725 16 H 4.903400 4.363719 3.956091 2.782855 2.117872 6 7 8 9 10 6 C 0.000000 7 H 4.904125 0.000000 8 H 5.110502 1.849648 0.000000 9 H 3.957400 3.072627 2.430696 0.000000 10 H 4.151496 2.424374 3.700901 3.087000 0.000000 11 H 4.528164 3.505948 4.101355 2.552990 1.753142 12 H 3.190834 4.868541 5.411004 3.488995 2.872533 13 H 2.616684 4.164093 5.118634 3.898844 2.282249 14 H 2.088642 4.685015 4.421846 2.486229 3.899554 15 H 1.086852 5.567758 5.484026 4.419572 5.120964 16 H 1.088493 5.027528 5.566381 4.683168 4.166953 11 12 13 14 15 11 H 0.000000 12 H 2.270540 0.000000 13 H 2.873928 1.753152 0.000000 14 H 3.486341 2.553381 3.087001 0.000000 15 H 5.409746 4.101201 3.700841 2.430632 0.000000 16 H 4.869047 3.505462 2.424345 3.072661 1.849636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273731 -0.947097 0.269455 2 6 0 -1.447863 -0.165872 -0.427123 3 6 0 -0.786137 1.078384 0.104709 4 6 0 0.785885 1.078249 0.106052 5 6 0 1.448239 -0.165138 -0.426994 6 6 0 2.273646 -0.947233 0.269164 7 1 0 -2.514124 -0.739282 1.310534 8 1 0 -2.741896 -1.823794 -0.170395 9 1 0 -1.242459 -0.418105 -1.468090 10 1 0 -1.142062 1.251015 1.126814 11 1 0 -1.134859 1.936315 -0.486821 12 1 0 1.135678 1.937254 -0.483286 13 1 0 1.140185 1.248873 1.129058 14 1 0 1.243769 -0.415919 -1.468502 15 1 0 2.742130 -1.823328 -0.171548 16 1 0 2.513404 -0.740785 1.310659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8598182 2.0821132 1.7164839 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3772590259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000022 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603105991 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019658 -0.000009618 0.000013624 2 6 0.000001840 -0.000008328 0.000001257 3 6 -0.000006812 0.000010026 -0.000007804 4 6 0.000007761 0.000004083 -0.000000093 5 6 0.000005762 0.000000298 -0.000009408 6 6 0.000022066 -0.000010775 -0.000000416 7 1 0.000004160 0.000009080 0.000004969 8 1 0.000006839 -0.000003707 -0.000003353 9 1 0.000008222 0.000000868 -0.000000847 10 1 0.000008415 0.000001682 0.000003188 11 1 0.000003865 0.000003040 -0.000009156 12 1 -0.000001497 0.000007052 -0.000000265 13 1 -0.000011464 -0.000008199 0.000004478 14 1 -0.000011837 -0.000002295 -0.000000940 15 1 0.000001214 0.000000646 -0.000003362 16 1 -0.000018877 0.000006148 0.000008131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022066 RMS 0.000008031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015751 RMS 0.000004897 Search for a local minimum. Step number 31 out of a maximum of 98 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 23 24 25 26 27 28 29 30 31 DE= -2.57D-08 DEPred=-1.34D-08 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.30D-03 DXMaxT set to 2.75D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00134 0.01137 0.01346 0.02296 Eigenvalues --- 0.02329 0.02768 0.03085 0.03467 0.03537 Eigenvalues --- 0.03934 0.04490 0.05532 0.05579 0.06758 Eigenvalues --- 0.07962 0.08628 0.10393 0.11081 0.11560 Eigenvalues --- 0.11668 0.12554 0.14374 0.15488 0.15995 Eigenvalues --- 0.19672 0.21470 0.27773 0.35848 0.36141 Eigenvalues --- 0.36459 0.36525 0.36527 0.36583 0.36614 Eigenvalues --- 0.36614 0.36619 0.39111 0.44504 0.46968 Eigenvalues --- 0.50307 1.29559 Eigenvalue 1 is 5.28D-05 Eigenvector: D25 D28 D26 D27 D29 1 0.30649 0.29341 0.28048 0.27012 0.26740 D22 D30 D23 D24 D12 1 0.26729 0.25704 0.24127 0.23092 0.19026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.21159386D-09. DidBck=T Rises=F RFO-DIIS coefs: -2.11238 6.33098 -2.99017 -0.27889 0.05045 Iteration 1 RMS(Cart)= 0.00077966 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51950 0.00001 0.00002 -0.00001 0.00002 2.51952 R2 8.59330 0.00000 -0.00034 0.00018 -0.00015 8.59315 R3 2.05696 0.00000 -0.00001 0.00001 0.00000 2.05696 R4 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R5 2.84647 0.00001 0.00001 -0.00001 0.00000 2.84647 R6 2.06095 0.00000 0.00000 0.00001 0.00001 2.06096 R7 2.97069 -0.00001 0.00002 -0.00001 0.00000 2.97069 R8 2.07111 0.00000 0.00000 0.00001 0.00000 2.07111 R9 2.07660 0.00000 -0.00001 0.00002 0.00001 2.07661 R10 2.84645 0.00001 0.00003 -0.00001 0.00002 2.84647 R11 2.07661 0.00000 -0.00001 0.00002 0.00000 2.07661 R12 2.07111 0.00000 0.00000 0.00001 0.00000 2.07111 R13 2.51951 0.00001 0.00002 -0.00001 0.00001 2.51952 R14 2.06096 0.00000 -0.00001 0.00001 0.00000 2.06096 R15 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R16 2.05695 0.00000 -0.00001 0.00001 0.00001 2.05696 A1 0.90275 0.00000 0.00035 -0.00011 0.00024 0.90299 A2 2.12308 0.00000 -0.00006 0.00000 -0.00006 2.12302 A3 2.12708 0.00000 -0.00001 -0.00001 -0.00002 2.12706 A4 1.79355 0.00000 -0.00063 0.00017 -0.00045 1.79310 A5 2.01607 -0.00001 0.00023 -0.00008 0.00015 2.01622 A6 2.03303 0.00001 0.00007 0.00001 0.00008 2.03311 A7 2.17934 0.00000 -0.00008 0.00004 -0.00004 2.17930 A8 2.07125 0.00001 0.00005 0.00000 0.00005 2.07131 A9 2.03232 -0.00001 0.00004 -0.00005 -0.00001 2.03231 A10 2.02588 0.00000 -0.00001 -0.00003 -0.00004 2.02584 A11 1.89306 0.00000 -0.00006 0.00003 -0.00002 1.89304 A12 1.89172 0.00001 0.00009 0.00000 0.00008 1.89180 A13 1.90072 -0.00001 -0.00007 0.00004 -0.00004 1.90068 A14 1.89427 0.00000 -0.00001 -0.00001 -0.00002 1.89425 A15 1.85041 0.00000 0.00006 -0.00002 0.00005 1.85045 A16 2.02584 0.00000 0.00004 -0.00004 0.00000 2.02584 A17 1.89419 0.00000 0.00007 -0.00002 0.00005 1.89424 A18 1.90081 -0.00001 -0.00016 0.00004 -0.00011 1.90070 A19 1.89179 0.00000 0.00002 0.00000 0.00002 1.89181 A20 1.89302 0.00001 -0.00002 0.00003 0.00001 1.89303 A21 1.85042 0.00000 0.00005 -0.00002 0.00003 1.85045 A22 2.17934 0.00000 -0.00008 0.00004 -0.00004 2.17930 A23 2.03233 0.00000 0.00003 -0.00005 -0.00002 2.03231 A24 2.07124 0.00001 0.00006 0.00000 0.00006 2.07130 A25 0.90324 0.00000 -0.00011 -0.00008 -0.00020 0.90304 A26 2.01650 0.00000 -0.00018 -0.00005 -0.00023 2.01627 A27 1.79281 -0.00002 0.00008 0.00012 0.00020 1.79301 A28 2.12701 0.00000 0.00005 -0.00002 0.00003 2.12705 A29 2.12317 -0.00001 -0.00014 0.00000 -0.00013 2.12303 A30 2.03301 0.00001 0.00009 0.00001 0.00010 2.03310 D1 -1.43823 0.00000 0.00067 -0.00017 0.00050 -1.43773 D2 1.72946 0.00000 0.00057 -0.00014 0.00042 1.72988 D3 -0.02378 0.00000 0.00006 0.00000 0.00006 -0.02373 D4 -3.13928 0.00000 -0.00004 0.00003 -0.00002 -3.13930 D5 3.11811 0.00000 0.00017 -0.00002 0.00015 3.11826 D6 0.00261 0.00000 0.00007 0.00001 0.00008 0.00269 D7 0.00074 0.00000 -0.00070 0.00005 -0.00066 0.00009 D8 -1.94741 0.00000 -0.00087 0.00005 -0.00081 -1.94822 D9 2.10323 0.00000 -0.00092 -0.00003 -0.00095 2.10229 D10 -2.10116 0.00000 -0.00105 0.00016 -0.00089 -2.10205 D11 2.23387 0.00000 -0.00121 0.00017 -0.00105 2.23283 D12 0.00133 0.00000 -0.00126 0.00009 -0.00118 0.00015 D13 1.94917 0.00000 -0.00080 0.00006 -0.00074 1.94843 D14 0.00102 0.00000 -0.00096 0.00007 -0.00090 0.00012 D15 -2.23152 0.00000 -0.00101 -0.00002 -0.00103 -2.23255 D16 2.09310 0.00000 0.00035 0.00010 0.00044 2.09355 D17 -0.05247 0.00001 0.00049 0.00005 0.00054 -0.05193 D18 -2.05408 0.00000 0.00040 0.00006 0.00046 -2.05363 D19 -1.07405 0.00000 0.00045 0.00007 0.00052 -1.07354 D20 3.06355 0.00001 0.00059 0.00002 0.00061 3.06417 D21 1.06195 0.00000 0.00050 0.00003 0.00053 1.06247 D22 0.00188 0.00001 -0.00178 0.00012 -0.00166 0.00022 D23 2.13653 0.00001 -0.00167 0.00008 -0.00159 2.13494 D24 -2.13967 0.00001 -0.00166 0.00007 -0.00158 -2.14125 D25 2.14344 0.00000 -0.00191 0.00017 -0.00175 2.14170 D26 -2.00509 0.00000 -0.00181 0.00013 -0.00168 -2.00677 D27 0.00190 0.00000 -0.00179 0.00012 -0.00167 0.00022 D28 -2.13277 0.00000 -0.00188 0.00016 -0.00172 -2.13450 D29 0.00188 0.00000 -0.00178 0.00012 -0.00166 0.00022 D30 2.00887 0.00000 -0.00176 0.00011 -0.00165 2.00722 D31 -2.09414 0.00000 0.00062 -0.00016 0.00046 -2.09368 D32 1.07304 0.00000 0.00050 -0.00013 0.00036 1.07341 D33 2.05313 0.00000 0.00049 -0.00012 0.00037 2.05350 D34 -1.06287 0.00000 0.00037 -0.00009 0.00028 -1.06259 D35 0.05149 -0.00001 0.00043 -0.00011 0.00032 0.05181 D36 -3.06451 -0.00001 0.00031 -0.00008 0.00022 -3.06429 D37 1.43713 0.00000 0.00037 0.00010 0.00047 1.43760 D38 -3.11832 0.00000 0.00003 0.00001 0.00003 -3.11829 D39 0.02349 0.00001 0.00022 -0.00002 0.00021 0.02369 D40 -1.73058 0.00000 0.00050 0.00007 0.00057 -1.73001 D41 -0.00284 0.00000 0.00015 -0.00002 0.00013 -0.00271 D42 3.13896 0.00001 0.00035 -0.00005 0.00030 3.13926 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.002825 0.000060 NO RMS Displacement 0.000780 0.000040 NO Predicted change in Energy=-2.298991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273650 -0.991805 0.138497 2 6 0 -1.448014 -0.122671 -0.445067 3 6 0 -0.786021 1.037162 0.251679 4 6 0 0.786003 1.037121 0.251807 5 6 0 1.448041 -0.122593 -0.445091 6 6 0 2.273647 -0.991820 0.138378 7 1 0 -2.513608 -0.928208 1.198308 8 1 0 -2.741928 -1.800201 -0.416892 9 1 0 -1.242960 -0.230201 -1.510818 10 1 0 -1.141135 1.068027 1.288080 11 1 0 -1.135239 1.968002 -0.216458 12 1 0 1.135334 1.968051 -0.216068 13 1 0 1.140961 1.067734 1.288268 14 1 0 1.243054 -0.229947 -1.510874 15 1 0 2.741941 -1.800132 -0.417119 16 1 0 2.513573 -0.928386 1.198205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333273 0.000000 3 C 2.518444 1.506287 0.000000 4 C 3.672990 2.611816 1.572024 0.000000 5 C 3.866147 2.896055 2.611810 1.506286 0.000000 6 C 4.547298 3.866082 3.673033 2.518443 1.333273 7 H 1.088496 2.117795 2.782685 3.955478 4.363993 8 H 1.086851 2.118753 3.510440 4.576445 4.513425 9 H 2.088685 1.090613 2.218423 2.971472 2.896350 10 H 2.616685 2.125025 1.095986 2.188305 3.335459 11 H 3.190993 2.126266 1.098895 2.185630 3.331095 12 H 4.528536 3.331253 2.185623 1.098895 2.126271 13 H 4.150090 3.335312 2.188312 1.095986 2.125020 14 H 3.958290 2.896429 2.971414 2.218423 1.090613 15 H 5.110602 4.513355 4.576466 3.510436 2.118749 16 H 4.903521 4.363908 3.955580 2.782694 2.117802 6 7 8 9 10 6 C 0.000000 7 H 4.903601 0.000000 8 H 5.110558 1.849695 0.000000 9 H 3.958086 3.072641 2.430736 0.000000 10 H 4.150364 2.424189 3.700837 3.087004 0.000000 11 H 4.528461 3.505637 4.101339 2.553247 1.753176 12 H 3.190960 4.868629 5.410473 3.487833 2.873120 13 H 2.616675 4.165063 5.119517 3.899052 2.282096 14 H 2.088685 4.683988 4.420699 2.486015 3.899133 15 H 1.086851 5.566924 5.483869 4.420441 5.119797 16 H 1.088495 5.027181 5.566768 4.683782 4.165409 11 12 13 14 15 11 H 0.000000 12 H 2.270573 0.000000 13 H 2.873285 1.753177 0.000000 14 H 3.487516 2.553296 3.087004 0.000000 15 H 5.410325 4.101318 3.700830 2.430728 0.000000 16 H 4.868692 3.505575 2.424185 3.072645 1.849694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273652 -0.947160 0.269335 2 6 0 -1.448006 -0.165551 -0.427094 3 6 0 -0.786028 1.078334 0.105294 4 6 0 0.785996 1.078317 0.105453 5 6 0 1.448049 -0.165465 -0.427078 6 6 0 2.273646 -0.947173 0.269298 7 1 0 -2.513628 -0.739887 1.310619 8 1 0 -2.741919 -1.823635 -0.170849 9 1 0 -1.242934 -0.417156 -1.468284 10 1 0 -1.141160 1.249991 1.127839 11 1 0 -1.135238 1.936782 -0.485203 12 1 0 1.135335 1.936893 -0.484784 13 1 0 1.140936 1.249736 1.128106 14 1 0 1.243081 -0.416902 -1.468330 15 1 0 2.741950 -1.823577 -0.170988 16 1 0 2.513553 -0.740058 1.310629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8597120 2.0821868 1.7165343 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3781818223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603105955 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004383 -0.000002063 0.000004215 2 6 -0.000001612 -0.000003380 -0.000000334 3 6 -0.000002987 0.000002778 -0.000002257 4 6 0.000003041 0.000002131 -0.000001357 5 6 0.000002484 -0.000002349 -0.000001653 6 6 0.000004683 -0.000002264 0.000002577 7 1 0.000001298 0.000002976 0.000002264 8 1 0.000000987 -0.000001666 0.000000614 9 1 0.000002435 -0.000000534 0.000000168 10 1 0.000003127 0.000000894 0.000000185 11 1 0.000001575 0.000001333 -0.000004621 12 1 -0.000001287 0.000001804 -0.000003578 13 1 -0.000003455 -0.000000258 0.000000347 14 1 -0.000002833 -0.000000878 0.000000165 15 1 -0.000000021 -0.000001151 0.000000606 16 1 -0.000003054 0.000002627 0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004683 RMS 0.000002357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002968 RMS 0.000001309 Search for a local minimum. Step number 32 out of a maximum of 98 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 23 24 25 26 27 28 29 30 31 32 DE= 3.62D-08 DEPred=-2.30D-07 R=-1.57D-01 Trust test=-1.57D-01 RLast= 6.05D-03 DXMaxT set to 1.38D+00 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.00823 0.00034 0.00131 0.01109 0.01345 Eigenvalues --- 0.02287 0.02297 0.02917 0.03084 0.03496 Eigenvalues --- 0.03537 0.03609 0.03935 0.05576 0.05639 Eigenvalues --- 0.06769 0.07910 0.09419 0.10393 0.11093 Eigenvalues --- 0.11589 0.11896 0.12834 0.14989 0.15968 Eigenvalues --- 0.15995 0.19675 0.24014 0.30101 0.35872 Eigenvalues --- 0.36142 0.36312 0.36526 0.36527 0.36598 Eigenvalues --- 0.36614 0.36615 0.36621 0.39420 0.44513 Eigenvalues --- 0.47447 0.62365 Use linear search instead of GDIIS. RFO step: Lambda=-8.23393979D-03 EMin=-8.23393680D-03 I= 1 Eig= -8.23D-03 Dot1= 3.35D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.35D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.17D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07553170 RMS(Int)= 0.00509989 Iteration 2 RMS(Cart)= 0.00473741 RMS(Int)= 0.00149253 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00149234 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00149234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51952 0.00000 0.00000 0.01141 0.01129 2.53081 R2 8.59315 0.00000 0.00000 -0.04737 -0.04709 8.54606 R3 2.05696 0.00000 0.00000 0.00682 0.00682 2.06378 R4 2.05385 0.00000 0.00000 -0.01436 -0.01436 2.03949 R5 2.84647 0.00000 0.00000 -0.02338 -0.02333 2.82314 R6 2.06096 0.00000 0.00000 0.01209 0.01209 2.07305 R7 2.97069 0.00000 0.00000 -0.00571 -0.00599 2.96470 R8 2.07111 0.00000 0.00000 0.01082 0.01082 2.08194 R9 2.07661 0.00000 0.00000 0.01684 0.01684 2.09345 R10 2.84647 0.00000 0.00000 -0.02378 -0.02406 2.82240 R11 2.07661 0.00000 0.00000 0.01721 0.01721 2.09382 R12 2.07111 0.00000 0.00000 0.01077 0.01077 2.08188 R13 2.51952 0.00000 0.00000 0.00922 0.00899 2.52851 R14 2.06096 0.00000 0.00000 0.01328 0.01328 2.07424 R15 2.05385 0.00000 0.00000 -0.01411 -0.01411 2.03974 R16 2.05696 0.00000 0.00000 0.00635 0.00635 2.06331 A1 0.90299 0.00000 0.00000 -0.01707 -0.01779 0.88520 A2 2.12302 0.00000 0.00000 -0.14212 -0.14569 1.97733 A3 2.12706 0.00000 0.00000 -0.00284 -0.00651 2.12054 A4 1.79310 0.00000 0.00000 -0.11630 -0.12016 1.67294 A5 2.01622 0.00000 0.00000 -0.06960 -0.07055 1.94568 A6 2.03311 0.00000 0.00000 0.14491 0.14051 2.17362 A7 2.17930 0.00000 0.00000 0.00410 0.00505 2.18435 A8 2.07131 0.00000 0.00000 0.03642 0.03591 2.10722 A9 2.03231 0.00000 0.00000 -0.04025 -0.04076 1.99154 A10 2.02584 0.00000 0.00000 -0.00866 -0.00993 2.01591 A11 1.89304 0.00000 0.00000 0.01423 0.01449 1.90753 A12 1.89180 0.00000 0.00000 0.02814 0.02832 1.92013 A13 1.90068 0.00000 0.00000 -0.02410 -0.02360 1.87709 A14 1.89425 0.00000 0.00000 0.00869 0.00881 1.90307 A15 1.85045 0.00000 0.00000 -0.01951 -0.01984 1.83062 A16 2.02584 0.00000 0.00000 -0.00804 -0.00972 2.01612 A17 1.89424 0.00000 0.00000 0.00421 0.00442 1.89867 A18 1.90070 0.00000 0.00000 -0.02190 -0.02118 1.87951 A19 1.89181 0.00000 0.00000 0.02551 0.02608 1.91789 A20 1.89303 0.00000 0.00000 0.01783 0.01808 1.91111 A21 1.85045 0.00000 0.00000 -0.01882 -0.01928 1.83118 A22 2.17930 0.00000 0.00000 -0.00643 -0.00589 2.17341 A23 2.03231 0.00000 0.00000 -0.03378 -0.03412 1.99819 A24 2.07130 0.00000 0.00000 0.04061 0.04026 2.11157 A25 0.90304 0.00000 0.00000 0.01255 0.01180 0.91484 A26 2.01627 0.00000 0.00000 -0.03234 -0.03387 1.98240 A27 1.79301 0.00000 0.00000 -0.17945 -0.18387 1.60915 A28 2.12705 0.00000 0.00000 0.00478 0.00264 2.12968 A29 2.12303 0.00000 0.00000 -0.15051 -0.15474 1.96830 A30 2.03310 0.00000 0.00000 0.14568 0.13998 2.17308 D1 -1.43773 0.00000 0.00000 -0.04412 -0.04545 -1.48318 D2 1.72988 0.00000 0.00000 -0.05646 -0.05799 1.67189 D3 -0.02373 0.00000 0.00000 -0.10139 -0.09893 -0.12265 D4 -3.13930 0.00000 0.00000 -0.11373 -0.11147 3.03241 D5 3.11826 0.00000 0.00000 0.05786 0.05734 -3.10758 D6 0.00269 0.00000 0.00000 0.04553 0.04480 0.04748 D7 0.00009 0.00000 0.00000 0.03109 0.03051 0.03060 D8 -1.94822 0.00000 0.00000 0.00109 0.00293 -1.94529 D9 2.10229 0.00000 0.00000 -0.02518 -0.02366 2.07863 D10 -2.10205 0.00000 0.00000 0.11995 0.11769 -1.98436 D11 2.23283 0.00000 0.00000 0.08996 0.09011 2.32294 D12 0.00015 0.00000 0.00000 0.06368 0.06352 0.06367 D13 1.94843 0.00000 0.00000 0.06987 0.06831 2.01674 D14 0.00012 0.00000 0.00000 0.03987 0.04074 0.04086 D15 -2.23255 0.00000 0.00000 0.01360 0.01414 -2.21841 D16 2.09355 0.00000 0.00000 -0.01765 -0.01725 2.07630 D17 -0.05193 0.00000 0.00000 0.00904 0.00948 -0.04246 D18 -2.05363 0.00000 0.00000 0.00994 0.01000 -2.04362 D19 -1.07354 0.00000 0.00000 -0.00454 -0.00444 -1.07797 D20 3.06417 0.00000 0.00000 0.02215 0.02228 3.08645 D21 1.06247 0.00000 0.00000 0.02305 0.02281 1.08528 D22 0.00022 0.00000 0.00000 0.10069 0.10044 0.10067 D23 2.13494 0.00000 0.00000 0.13198 0.13149 2.26643 D24 -2.14125 0.00000 0.00000 0.10039 0.10017 -2.04108 D25 2.14170 0.00000 0.00000 0.09402 0.09404 2.23574 D26 -2.00677 0.00000 0.00000 0.12531 0.12509 -1.88168 D27 0.00022 0.00000 0.00000 0.09371 0.09377 0.09400 D28 -2.13450 0.00000 0.00000 0.06283 0.06300 -2.07150 D29 0.00022 0.00000 0.00000 0.09412 0.09405 0.09427 D30 2.00722 0.00000 0.00000 0.06253 0.06273 2.06995 D31 -2.09368 0.00000 0.00000 -0.03230 -0.03273 -2.12641 D32 1.07341 0.00000 0.00000 -0.05152 -0.05171 1.02169 D33 2.05350 0.00000 0.00000 -0.05235 -0.05243 2.00108 D34 -1.06259 0.00000 0.00000 -0.07156 -0.07141 -1.13400 D35 0.05181 0.00000 0.00000 -0.05277 -0.05334 -0.00153 D36 -3.06429 0.00000 0.00000 -0.07199 -0.07232 -3.13661 D37 1.43760 0.00000 0.00000 -0.01959 -0.01872 1.41888 D38 -3.11829 0.00000 0.00000 -0.06090 -0.06085 3.10405 D39 0.02369 0.00000 0.00000 0.10128 0.09847 0.12216 D40 -1.73001 0.00000 0.00000 -0.00099 0.00038 -1.72963 D41 -0.00271 0.00000 0.00000 -0.04231 -0.04174 -0.04445 D42 3.13926 0.00000 0.00000 0.11987 0.11758 -3.02634 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.375093 0.000060 NO RMS Displacement 0.076768 0.000040 NO Predicted change in Energy=-1.477189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261959 -1.003253 0.153949 2 6 0 -1.421400 -0.147793 -0.442061 3 6 0 -0.786320 1.033424 0.216167 4 6 0 0.781567 1.015722 0.268294 5 6 0 1.436915 -0.109605 -0.463044 6 6 0 2.260088 -1.002146 0.099168 7 1 0 -2.360348 -0.834081 1.228378 8 1 0 -2.663310 -1.856954 -0.370360 9 1 0 -1.152843 -0.270102 -1.498638 10 1 0 -1.152266 1.113198 1.252262 11 1 0 -1.120969 1.967475 -0.276574 12 1 0 1.162164 1.984486 -0.111593 13 1 0 1.080971 0.989326 1.328186 14 1 0 1.197252 -0.157586 -1.533124 15 1 0 2.685375 -1.820846 -0.461126 16 1 0 2.315083 -0.901133 1.184952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339246 0.000000 3 C 2.515837 1.493942 0.000000 4 C 3.654092 2.590644 1.568854 0.000000 5 C 3.854991 2.858646 2.590486 1.493552 0.000000 6 C 4.522379 3.817879 3.665765 2.507273 1.338031 7 H 1.092107 2.035432 2.643806 3.770301 4.219595 8 H 1.079253 2.113933 3.495910 4.530709 4.457989 9 H 2.121012 1.097013 2.184965 2.918447 2.793754 10 H 2.630034 2.129146 1.101714 2.171958 3.337870 11 H 3.211298 2.142896 1.107806 2.195987 3.300272 12 H 4.552111 3.366099 2.192838 1.108003 2.141079 13 H 4.065020 3.269354 2.173777 1.101685 2.131397 14 H 3.940496 2.836874 2.900531 2.189647 1.097639 15 H 5.052018 4.434531 4.545134 3.493230 2.118254 16 H 4.692836 4.144393 3.781501 2.620356 2.028197 6 7 8 9 10 6 C 0.000000 7 H 4.759390 0.000000 8 H 5.019064 1.921983 0.000000 9 H 3.838876 3.035253 2.464269 0.000000 10 H 4.177135 2.291710 3.706476 3.079118 0.000000 11 H 4.515681 3.413160 4.124787 2.549746 1.751601 12 H 3.189016 4.706160 5.427511 3.516578 2.824151 13 H 2.620451 3.895825 5.000601 3.816676 2.237958 14 H 2.123035 4.554126 4.375365 2.353040 3.859210 15 H 1.079383 5.411788 5.349577 4.267687 5.125602 16 H 1.091858 4.676113 5.302545 4.430165 4.010557 11 12 13 14 15 11 H 0.000000 12 H 2.289149 0.000000 13 H 2.894921 1.752113 0.000000 14 H 3.386584 2.571080 3.084805 0.000000 15 H 5.373424 4.113744 3.697677 2.475908 0.000000 16 H 4.708653 3.367053 2.262163 3.031558 1.921604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265984 -0.946910 0.274710 2 6 0 -1.418352 -0.184559 -0.428086 3 6 0 -0.787591 1.077646 0.062670 4 6 0 0.779697 1.066998 0.131929 5 6 0 1.440092 -0.150619 -0.426627 6 6 0 2.256375 -0.954978 0.264035 7 1 0 -2.374319 -0.627521 1.313436 8 1 0 -2.663755 -1.866030 -0.127515 9 1 0 -1.139950 -0.455086 -1.454119 10 1 0 -1.163253 1.303201 1.073499 11 1 0 -1.115964 1.932766 -0.560366 12 1 0 1.165520 1.972211 -0.377385 13 1 0 1.068948 1.190604 1.187754 14 1 0 1.210553 -0.349313 -1.481446 15 1 0 2.685605 -1.844795 -0.170769 16 1 0 2.301195 -0.701507 1.325118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8572743 2.1311544 1.7497667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5211445994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002269 0.002868 -0.000317 Ang= 0.42 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.596137977 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022884303 0.016582881 0.003413985 2 6 -0.003470064 -0.004633712 -0.012313767 3 6 -0.000686626 0.010299280 0.008061869 4 6 -0.000374973 0.009781336 0.007948447 5 6 0.003268021 -0.003392379 -0.012922303 6 6 -0.022248001 0.015067490 0.004335912 7 1 -0.012868726 -0.010104203 -0.002195699 8 1 -0.005734364 -0.003428108 0.003756321 9 1 -0.005080978 -0.001615167 0.002576987 10 1 -0.000671177 -0.000828569 -0.003034511 11 1 0.001380004 -0.005926501 -0.000272342 12 1 -0.001681412 -0.005410656 -0.000137767 13 1 0.001094446 -0.001563702 -0.003286491 14 1 0.005302246 -0.001129546 0.002772140 15 1 0.005442725 -0.003299784 0.003391366 16 1 0.013444577 -0.010398660 -0.002094148 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884303 RMS 0.008034685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010498147 RMS 0.003515112 Search for a local minimum. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 32 33 31 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99866. Iteration 1 RMS(Cart)= 0.07623948 RMS(Int)= 0.00478023 Iteration 2 RMS(Cart)= 0.00452635 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53081 -0.00321 -0.01129 0.00000 -0.01129 2.51952 R2 8.54606 0.00147 0.04718 0.00000 0.04718 8.59323 R3 2.06378 -0.00256 -0.00682 0.00000 -0.00682 2.05697 R4 2.03949 0.00302 0.01434 0.00000 0.01434 2.05383 R5 2.82314 0.00590 0.02330 0.00000 0.02330 2.84644 R6 2.07305 -0.00355 -0.01209 0.00000 -0.01209 2.06097 R7 2.96470 0.00278 0.00598 0.00000 0.00598 2.97068 R8 2.08194 -0.00269 -0.01081 0.00000 -0.01081 2.07113 R9 2.09345 -0.00529 -0.01682 0.00000 -0.01682 2.07663 R10 2.82240 0.00616 0.02401 0.00000 0.02401 2.84641 R11 2.09382 -0.00526 -0.01719 0.00000 -0.01719 2.07663 R12 2.08188 -0.00283 -0.01076 0.00000 -0.01076 2.07113 R13 2.52851 -0.00165 -0.00899 0.00000 -0.00899 2.51952 R14 2.07424 -0.00381 -0.01326 0.00000 -0.01326 2.06098 R15 2.03974 0.00289 0.01409 0.00000 0.01409 2.05383 R16 2.06331 -0.00237 -0.00635 0.00000 -0.00635 2.05696 A1 0.88520 0.00077 0.01754 0.00000 0.01754 0.90273 A2 1.97733 0.01023 0.14556 0.00000 0.14556 2.12289 A3 2.12054 0.00017 0.00653 0.00000 0.00653 2.12707 A4 1.67294 0.00897 0.12045 0.00000 0.12046 1.79339 A5 1.94568 0.00169 0.07030 0.00000 0.07030 2.01598 A6 2.17362 -0.00931 -0.14041 0.00000 -0.14040 2.03322 A7 2.18435 -0.00056 -0.00501 0.00000 -0.00501 2.17935 A8 2.10722 -0.00399 -0.03592 0.00000 -0.03591 2.07130 A9 1.99154 0.00455 0.04072 0.00000 0.04072 2.03226 A10 2.01591 -0.00046 0.00996 0.00000 0.00996 2.02587 A11 1.90753 -0.00079 -0.01445 0.00000 -0.01445 1.89308 A12 1.92013 -0.00138 -0.02837 0.00000 -0.02837 1.89176 A13 1.87709 0.00119 0.02360 0.00000 0.02360 1.90069 A14 1.90307 0.00106 -0.00878 0.00000 -0.00878 1.89429 A15 1.83062 0.00053 0.01976 0.00000 0.01976 1.85038 A16 2.01612 0.00009 0.00971 0.00000 0.00971 2.02583 A17 1.89867 0.00073 -0.00447 0.00000 -0.00447 1.89420 A18 1.87951 0.00126 0.02127 0.00000 0.02126 1.90078 A19 1.91789 -0.00117 -0.02606 0.00000 -0.02606 1.89183 A20 1.91111 -0.00142 -0.01807 0.00000 -0.01807 1.89305 A21 1.83118 0.00062 0.01922 0.00000 0.01922 1.85039 A22 2.17341 -0.00029 0.00592 0.00000 0.00592 2.17933 A23 1.99819 0.00403 0.03409 0.00000 0.03409 2.03228 A24 2.11157 -0.00374 -0.04027 0.00000 -0.04027 2.07130 A25 0.91484 0.00050 -0.01159 0.00000 -0.01159 0.90326 A26 1.98240 0.00179 0.03406 0.00000 0.03406 2.01646 A27 1.60915 0.00921 0.18342 0.00000 0.18343 1.79257 A28 2.12968 0.00001 -0.00267 0.00000 -0.00267 2.12702 A29 1.96830 0.01050 0.15466 0.00000 0.15467 2.12296 A30 2.17308 -0.00939 -0.13989 0.00000 -0.13988 2.03320 D1 -1.48318 0.00028 0.04489 0.00000 0.04489 -1.43829 D2 1.67189 0.00027 0.05749 0.00000 0.05749 1.72938 D3 -0.12265 0.00409 0.09874 0.00000 0.09874 -0.02392 D4 3.03241 0.00407 0.11134 0.00000 0.11134 -3.13944 D5 -3.10758 -0.00241 -0.05742 0.00000 -0.05742 3.11819 D6 0.04748 -0.00242 -0.04482 0.00000 -0.04482 0.00267 D7 0.03060 0.00007 -0.02981 0.00000 -0.02981 0.00079 D8 -1.94529 0.00114 -0.00212 0.00000 -0.00212 -1.94741 D9 2.07863 0.00585 0.02457 0.00000 0.02457 2.10320 D10 -1.98436 -0.00555 -0.11664 0.00000 -0.11664 -2.10100 D11 2.32294 -0.00448 -0.08895 0.00000 -0.08895 2.23399 D12 0.06367 0.00023 -0.06226 0.00000 -0.06226 0.00142 D13 2.01674 -0.00087 -0.06748 0.00000 -0.06748 1.94926 D14 0.04086 0.00021 -0.03979 0.00000 -0.03979 0.00107 D15 -2.21841 0.00491 -0.01309 0.00000 -0.01310 -2.23151 D16 2.07630 -0.00053 0.01678 0.00000 0.01678 2.09308 D17 -0.04246 -0.00116 -0.01000 0.00000 -0.01000 -0.05246 D18 -2.04362 -0.00059 -0.01044 0.00000 -0.01044 -2.05407 D19 -1.07797 -0.00057 0.00392 0.00000 0.00392 -1.07406 D20 3.08645 -0.00120 -0.02286 0.00000 -0.02287 3.06358 D21 1.08528 -0.00063 -0.02331 0.00000 -0.02331 1.06198 D22 0.10067 -0.00007 -0.09865 0.00000 -0.09865 0.00201 D23 2.26643 -0.00097 -0.12973 0.00000 -0.12973 2.13671 D24 -2.04108 0.00075 -0.09846 0.00000 -0.09846 -2.13953 D25 2.23574 -0.00050 -0.09217 0.00000 -0.09217 2.14357 D26 -1.88168 -0.00140 -0.12325 0.00000 -0.12325 -2.00493 D27 0.09400 0.00033 -0.09198 0.00000 -0.09198 0.00202 D28 -2.07150 0.00126 -0.06119 0.00000 -0.06119 -2.13269 D29 0.09427 0.00036 -0.09227 0.00000 -0.09227 0.00200 D30 2.06995 0.00208 -0.06100 0.00000 -0.06100 2.00895 D31 -2.12641 0.00070 0.03223 0.00000 0.03223 -2.09418 D32 1.02169 0.00071 0.05128 0.00000 0.05128 1.07298 D33 2.00108 0.00061 0.05198 0.00000 0.05198 2.05306 D34 -1.13400 0.00061 0.07103 0.00000 0.07103 -1.06297 D35 -0.00153 0.00131 0.05295 0.00000 0.05295 0.05142 D36 -3.13661 0.00131 0.07200 0.00000 0.07200 -3.06461 D37 1.41888 -0.00057 0.01822 0.00000 0.01822 1.43710 D38 3.10405 0.00214 0.06073 0.00000 0.06073 -3.11840 D39 0.12216 -0.00435 -0.09855 0.00000 -0.09854 0.02362 D40 -1.72963 -0.00055 -0.00095 0.00000 -0.00095 -1.73058 D41 -0.04445 0.00217 0.04156 0.00000 0.04156 -0.00290 D42 -3.02634 -0.00433 -0.11772 0.00000 -0.11772 3.13912 Item Value Threshold Converged? Maximum Force 0.010498 0.000015 NO RMS Force 0.003515 0.000010 NO Maximum Displacement 0.374663 0.000060 NO RMS Displacement 0.076282 0.000040 NO Predicted change in Energy=-1.043539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273682 -0.991797 0.138970 2 6 0 -1.447890 -0.123034 -0.444924 3 6 0 -0.786099 1.037275 0.251182 4 6 0 0.785919 1.036944 0.252319 5 6 0 1.448164 -0.122258 -0.445172 6 6 0 2.273661 -0.991865 0.137889 7 1 0 -2.513730 -0.927494 1.198721 8 1 0 -2.741841 -1.800525 -0.416014 9 1 0 -1.242565 -0.231235 -1.510559 10 1 0 -1.141878 1.069225 1.287329 11 1 0 -1.134881 1.967747 -0.218031 12 1 0 1.135678 1.968235 -0.214539 13 1 0 1.140306 1.066649 1.289010 14 1 0 1.243484 -0.228850 -1.511099 15 1 0 2.742008 -1.799826 -0.418057 16 1 0 2.513345 -0.929057 1.197810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333272 0.000000 3 C 2.518457 1.506269 0.000000 4 C 3.672846 2.611819 1.572019 0.000000 5 C 3.866453 2.896054 2.611773 1.506258 0.000000 6 C 4.547344 3.865809 3.673197 2.518440 1.333275 7 H 1.088499 2.117720 2.782599 3.955045 4.364332 8 H 1.086841 2.118755 3.510440 4.576352 4.513709 9 H 2.088684 1.090616 2.218380 2.971661 2.896023 10 H 2.616776 2.125047 1.095992 2.188307 3.336091 11 H 3.191115 2.126222 1.098903 2.185657 3.330440 12 H 4.528852 3.331863 2.185592 1.098905 2.126265 13 H 4.149109 3.334761 2.188375 1.095992 2.125009 14 H 3.959201 2.896795 2.971181 2.218388 1.090622 15 H 5.110806 4.513048 4.576523 3.510407 2.118727 16 H 4.903133 4.363443 3.955869 2.782645 2.117764 6 7 8 9 10 6 C 0.000000 7 H 4.903940 0.000000 8 H 5.110382 1.849754 0.000000 9 H 3.957245 3.072594 2.430746 0.000000 10 H 4.151531 2.424194 3.700909 3.086991 0.000000 11 H 4.528150 3.505828 4.101389 2.552987 1.753140 12 H 3.190831 4.868340 5.411036 3.489037 2.872471 13 H 2.616687 4.163741 5.118482 3.898738 2.282186 14 H 2.088688 4.684857 4.421786 2.486051 3.899506 15 H 1.086842 5.567560 5.483850 4.419374 5.120973 16 H 1.088497 5.027076 5.566046 4.682850 4.166749 11 12 13 14 15 11 H 0.000000 12 H 2.270562 0.000000 13 H 2.873956 1.753151 0.000000 14 H 3.486213 2.553404 3.087001 0.000000 15 H 5.409703 4.101219 3.700838 2.430696 0.000000 16 H 4.868843 3.505282 2.424128 3.072626 1.849743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273721 -0.947097 0.269462 2 6 0 -1.447824 -0.165897 -0.427126 3 6 0 -0.786140 1.078383 0.104653 4 6 0 0.785878 1.078234 0.106086 5 6 0 1.448229 -0.165119 -0.426996 6 6 0 2.273623 -0.947244 0.269156 7 1 0 -2.513945 -0.739128 1.310554 8 1 0 -2.741793 -1.823855 -0.170338 9 1 0 -1.242323 -0.418156 -1.468077 10 1 0 -1.142091 1.251084 1.126745 11 1 0 -1.134836 1.936312 -0.486919 12 1 0 1.135722 1.937305 -0.483149 13 1 0 1.140092 1.248795 1.129140 14 1 0 1.243726 -0.415830 -1.468524 15 1 0 2.742056 -1.823359 -0.171546 16 1 0 2.513131 -0.740727 1.310700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8598051 2.0821756 1.7165269 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3786479649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000004 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002266 -0.002823 0.000302 Ang= -0.42 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603106004 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011491 0.000012033 0.000019585 2 6 -0.000003642 -0.000014801 -0.000013864 3 6 -0.000007972 0.000023057 0.000003068 4 6 0.000008061 0.000017688 0.000009809 5 6 0.000010140 -0.000005609 -0.000025027 6 6 -0.000008121 0.000009504 0.000006337 7 1 -0.000012025 -0.000003962 -0.000002042 8 1 -0.000001501 -0.000007371 0.000002508 9 1 0.000001701 -0.000001471 0.000003198 10 1 0.000007492 0.000000720 -0.000001098 11 1 0.000005843 -0.000005025 -0.000009576 12 1 -0.000003659 -0.000000341 0.000000335 13 1 -0.000010162 -0.000010463 -0.000000101 14 1 -0.000004882 -0.000003865 0.000003396 15 1 0.000009404 -0.000002666 0.000002161 16 1 -0.000002167 -0.000007427 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025027 RMS 0.000009141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013835 RMS 0.000004245 Search for a local minimum. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 32 33 31 34 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00279 0.00127 0.00204 0.01081 0.01345 Eigenvalues --- 0.02297 0.02548 0.03028 0.03093 0.03515 Eigenvalues --- 0.03633 0.03987 0.04387 0.05578 0.06451 Eigenvalues --- 0.06881 0.07638 0.08230 0.10394 0.11094 Eigenvalues --- 0.11563 0.11743 0.12963 0.14965 0.15515 Eigenvalues --- 0.16017 0.19715 0.23971 0.30245 0.35772 Eigenvalues --- 0.36143 0.36405 0.36526 0.36530 0.36541 Eigenvalues --- 0.36613 0.36615 0.36634 0.39545 0.44524 Eigenvalues --- 0.47473 0.60317 RFO step: Lambda=-2.78959318D-03 EMin=-2.78944119D-03 I= 1 Eig= -2.79D-03 Dot1= 1.25D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.75D-07. Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.07567045 RMS(Int)= 0.00324388 Iteration 2 RMS(Cart)= 0.00390178 RMS(Int)= 0.00068255 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00068253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51952 0.00001 0.00000 0.00744 0.00691 2.52643 R2 8.59323 0.00000 0.00000 -0.00875 -0.00802 8.58522 R3 2.05697 0.00000 0.00000 0.00513 0.00513 2.06209 R4 2.05383 0.00001 0.00000 0.00444 0.00444 2.05827 R5 2.84644 0.00001 0.00000 0.00832 0.00748 2.85392 R6 2.06097 0.00000 0.00000 0.00363 0.00363 2.06460 R7 2.97068 0.00000 0.00000 0.02373 0.02297 2.99366 R8 2.07113 0.00000 0.00000 -0.00041 -0.00041 2.07072 R9 2.07663 0.00000 0.00000 0.00245 0.00245 2.07907 R10 2.84641 0.00001 0.00000 0.00729 0.00746 2.85388 R11 2.07663 0.00000 0.00000 0.00291 0.00291 2.07954 R12 2.07113 0.00000 0.00000 -0.00060 -0.00060 2.07053 R13 2.51952 0.00000 0.00000 0.00728 0.00696 2.52648 R14 2.06098 0.00000 0.00000 0.00466 0.00466 2.06563 R15 2.05383 0.00001 0.00000 0.00461 0.00461 2.05845 R16 2.05696 0.00000 0.00000 0.00481 0.00481 2.06177 A1 0.90273 0.00000 0.00000 0.00008 -0.00061 0.90213 A2 2.12289 0.00001 0.00000 0.00723 0.00707 2.12997 A3 2.12707 0.00000 0.00000 -0.00194 -0.00203 2.12504 A4 1.79339 0.00001 0.00000 0.02600 0.02579 1.81919 A5 2.01598 0.00000 0.00000 0.00703 0.00751 2.02349 A6 2.03322 -0.00001 0.00000 -0.00527 -0.00575 2.02747 A7 2.17935 0.00000 0.00000 -0.01294 -0.01273 2.16662 A8 2.07130 0.00000 0.00000 0.02530 0.02480 2.09610 A9 2.03226 0.00000 0.00000 -0.01144 -0.01194 2.02033 A10 2.02587 0.00000 0.00000 0.00815 0.00507 2.03094 A11 1.89308 0.00000 0.00000 0.01104 0.01156 1.90464 A12 1.89176 0.00000 0.00000 0.01346 0.01440 1.90616 A13 1.90069 0.00000 0.00000 -0.05055 -0.04991 1.85078 A14 1.89429 0.00000 0.00000 -0.01593 -0.01494 1.87934 A15 1.85038 0.00000 0.00000 0.03751 0.03654 1.88692 A16 2.02583 0.00000 0.00000 0.00727 0.00562 2.03145 A17 1.89420 0.00000 0.00000 -0.02310 -0.02234 1.87186 A18 1.90078 -0.00001 0.00000 -0.04478 -0.04474 1.85604 A19 1.89183 0.00000 0.00000 0.01586 0.01622 1.90805 A20 1.89305 0.00000 0.00000 0.01008 0.01041 1.90345 A21 1.85039 0.00000 0.00000 0.03853 0.03763 1.88803 A22 2.17933 0.00000 0.00000 -0.02046 -0.02114 2.15819 A23 2.03228 0.00000 0.00000 -0.00694 -0.00702 2.02527 A24 2.07130 0.00000 0.00000 0.02837 0.02826 2.09955 A25 0.90326 0.00000 0.00000 0.04451 0.04376 0.94702 A26 2.01646 0.00001 0.00000 0.05494 0.05600 2.07246 A27 1.79257 0.00000 0.00000 -0.05475 -0.05466 1.73792 A28 2.12702 0.00000 0.00000 0.00112 -0.00097 2.12605 A29 2.12296 0.00000 0.00000 0.00477 0.00559 2.12856 A30 2.03320 0.00000 0.00000 -0.00587 -0.00543 2.02777 D1 -1.43829 0.00000 0.00000 -0.01293 -0.01176 -1.45004 D2 1.72938 0.00000 0.00000 -0.05685 -0.05660 1.67278 D3 -0.02392 0.00000 0.00000 0.01906 0.01953 -0.00439 D4 -3.13944 0.00000 0.00000 -0.02486 -0.02532 3.11843 D5 3.11819 0.00000 0.00000 -0.02397 -0.02316 3.09503 D6 0.00267 0.00000 0.00000 -0.06788 -0.06801 -0.06534 D7 0.00079 0.00000 0.00000 0.05671 0.05807 0.05886 D8 -1.94741 0.00000 0.00000 0.08249 0.08211 -1.86530 D9 2.10320 0.00001 0.00000 0.09668 0.09679 2.19999 D10 -2.10100 0.00000 0.00000 0.06774 0.06882 -2.03218 D11 2.23399 0.00000 0.00000 0.09352 0.09285 2.32684 D12 0.00142 0.00000 0.00000 0.10770 0.10753 0.10895 D13 1.94926 0.00000 0.00000 0.04959 0.05037 1.99963 D14 0.00107 0.00000 0.00000 0.07537 0.07440 0.07547 D15 -2.23151 0.00000 0.00000 0.08955 0.08908 -2.14243 D16 2.09308 0.00000 0.00000 -0.06941 -0.06985 2.02323 D17 -0.05246 0.00000 0.00000 -0.01719 -0.01679 -0.06925 D18 -2.05407 0.00000 0.00000 -0.07402 -0.07453 -2.12860 D19 -1.07406 0.00000 0.00000 -0.02589 -0.02627 -1.10033 D20 3.06358 0.00001 0.00000 0.02633 0.02679 3.09038 D21 1.06198 0.00000 0.00000 -0.03050 -0.03095 1.03103 D22 0.00201 0.00001 0.00000 0.15889 0.15898 0.16099 D23 2.13671 0.00001 0.00000 0.16666 0.16658 2.30328 D24 -2.13953 0.00001 0.00000 0.17617 0.17651 -1.96303 D25 2.14357 0.00000 0.00000 0.13892 0.13865 2.28221 D26 -2.00493 0.00000 0.00000 0.14669 0.14624 -1.85868 D27 0.00202 0.00000 0.00000 0.15619 0.15617 0.15820 D28 -2.13269 0.00000 0.00000 0.14799 0.14829 -1.98440 D29 0.00200 0.00000 0.00000 0.15577 0.15589 0.15789 D30 2.00895 0.00001 0.00000 0.16527 0.16582 2.17477 D31 -2.09418 0.00000 0.00000 -0.01181 -0.01129 -2.10547 D32 1.07298 0.00000 0.00000 -0.05797 -0.05715 1.01583 D33 2.05306 0.00000 0.00000 0.00097 0.00136 2.05442 D34 -1.06297 0.00000 0.00000 -0.04519 -0.04450 -1.10747 D35 0.05142 0.00000 0.00000 -0.05780 -0.05809 -0.00666 D36 -3.06461 -0.00001 0.00000 -0.10396 -0.10394 3.11463 D37 1.43710 0.00000 0.00000 -0.08500 -0.08491 1.35219 D38 -3.11840 0.00000 0.00000 0.01194 0.01168 -3.10672 D39 0.02362 0.00000 0.00000 -0.03318 -0.03332 -0.00970 D40 -1.73058 0.00000 0.00000 -0.03838 -0.03770 -1.76828 D41 -0.00290 0.00000 0.00000 0.05855 0.05889 0.05599 D42 3.13912 0.00000 0.00000 0.01343 0.01389 -3.13017 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.255230 0.000060 NO RMS Displacement 0.075489 0.000040 NO Predicted change in Energy=-5.124775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271985 -0.991597 0.191090 2 6 0 -1.454457 -0.149056 -0.448562 3 6 0 -0.797461 1.048034 0.196514 4 6 0 0.784097 1.020756 0.283359 5 6 0 1.479011 -0.086062 -0.473458 6 6 0 2.270293 -0.995523 0.104648 7 1 0 -2.520111 -0.868102 1.246517 8 1 0 -2.758972 -1.819085 -0.323150 9 1 0 -1.210422 -0.315087 -1.500475 10 1 0 -1.155774 1.141956 1.227785 11 1 0 -1.086401 1.958016 -0.350185 12 1 0 1.147671 1.993970 -0.079477 13 1 0 1.033077 0.937885 1.347148 14 1 0 1.286698 -0.126283 -1.548743 15 1 0 2.782512 -1.762461 -0.474987 16 1 0 2.472224 -0.987227 1.176810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336931 0.000000 3 C 2.516812 1.510229 0.000000 4 C 3.660290 2.629695 1.584176 0.000000 5 C 3.915557 2.934250 2.630088 1.510207 0.000000 6 C 4.543102 3.859574 3.687232 2.511194 1.336957 7 H 1.091212 2.127425 2.782374 3.925971 4.422994 8 H 1.089190 2.122849 3.512542 4.581037 4.581098 9 H 2.108548 1.092538 2.215492 2.990761 2.887951 10 H 2.621586 2.136835 1.095777 2.160956 3.368137 11 H 3.224718 2.141237 1.100197 2.186000 3.282498 12 H 4.547622 3.391143 2.180483 1.100446 2.142788 13 H 3.997850 3.254818 2.164939 1.095676 2.135869 14 H 4.054629 2.953786 2.961193 2.219213 1.093086 15 H 5.156145 4.533838 4.600653 3.509280 2.123542 16 H 4.845532 4.331650 3.974180 2.771285 2.126489 6 7 8 9 10 6 C 0.000000 7 H 4.926263 0.000000 8 H 5.114174 1.850750 0.000000 9 H 3.892915 3.093069 2.458885 0.000000 10 H 4.191442 2.429423 3.707210 3.093438 0.000000 11 H 4.494181 3.548510 4.130947 2.550597 1.777851 12 H 3.198632 4.837596 5.464488 3.593268 2.782215 13 H 2.610092 3.987086 4.976989 3.835646 2.201581 14 H 2.111098 4.780750 4.553582 2.504713 3.909374 15 H 1.089284 5.646350 5.543854 4.369215 5.181232 16 H 1.091044 4.994242 5.505205 4.602337 4.206944 11 12 13 14 15 11 H 0.000000 12 H 2.250700 0.000000 13 H 2.900654 1.778682 0.000000 14 H 3.378231 2.583320 3.095636 0.000000 15 H 5.368986 4.115812 3.697644 2.463227 0.000000 16 H 4.865180 3.495745 2.409609 3.094403 1.850865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276907 -0.944632 0.279782 2 6 0 -1.449223 -0.186264 -0.446303 3 6 0 -0.799754 1.080887 0.056995 4 6 0 0.780376 1.064962 0.169015 5 6 0 1.484389 -0.125784 -0.436969 6 6 0 2.266130 -0.957540 0.259101 7 1 0 -2.539782 -0.693214 1.308582 8 1 0 -2.757720 -1.828909 -0.136402 9 1 0 -1.190547 -0.479471 -1.466477 10 1 0 -1.172504 1.299965 1.063866 11 1 0 -1.079648 1.917170 -0.600823 12 1 0 1.150414 1.986686 -0.304777 13 1 0 1.014148 1.112751 1.238394 14 1 0 1.307269 -0.297127 -1.501914 15 1 0 2.785433 -1.789369 -0.215161 16 1 0 2.452867 -0.818260 1.324985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8356521 2.0667553 1.7116375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8140375637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005559 0.004319 -0.001002 Ang= -0.81 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.602380788 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001295433 0.001668524 -0.004004442 2 6 0.002478122 0.000247086 0.005722194 3 6 0.006824382 -0.002082356 -0.001411844 4 6 -0.006963779 -0.002387902 -0.002048901 5 6 -0.002669352 0.000153151 0.005456068 6 6 0.001660462 0.001807484 -0.004484030 7 1 0.000769904 0.000726371 -0.002070281 8 1 0.002068759 -0.000033147 0.001014344 9 1 -0.003062806 -0.000568295 0.001225887 10 1 -0.004377229 0.002220813 -0.002275603 11 1 -0.002270877 -0.001577181 0.001587071 12 1 0.001848108 -0.001488732 0.002552085 13 1 0.004809532 0.001180019 -0.001580756 14 1 0.003087318 -0.000589264 0.001388857 15 1 -0.001736684 0.000204546 0.000833179 16 1 -0.001170426 0.000518882 -0.001903828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963779 RMS 0.002720046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511359 RMS 0.001564268 Search for a local minimum. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 32 33 31 35 34 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99172. Iteration 1 RMS(Cart)= 0.07477272 RMS(Int)= 0.00313586 Iteration 2 RMS(Cart)= 0.00382158 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52643 -0.00445 -0.00686 0.00000 -0.00685 2.51958 R2 8.58522 -0.00063 0.00795 0.00000 0.00794 8.59316 R3 2.06209 -0.00210 -0.00508 0.00000 -0.00508 2.05701 R4 2.05827 -0.00138 -0.00440 0.00000 -0.00440 2.05387 R5 2.85392 -0.00247 -0.00742 0.00000 -0.00741 2.84651 R6 2.06460 -0.00178 -0.00360 0.00000 -0.00360 2.06100 R7 2.99366 -0.00048 -0.02278 0.00000 -0.02278 2.97088 R8 2.07072 -0.00052 0.00040 0.00000 0.00040 2.07112 R9 2.07907 -0.00150 -0.00243 0.00000 -0.00243 2.07665 R10 2.85388 -0.00237 -0.00740 0.00000 -0.00740 2.84647 R11 2.07954 -0.00155 -0.00289 0.00000 -0.00289 2.07665 R12 2.07053 -0.00053 0.00059 0.00000 0.00059 2.07112 R13 2.52648 -0.00451 -0.00690 0.00000 -0.00690 2.51959 R14 2.06563 -0.00189 -0.00462 0.00000 -0.00462 2.06102 R15 2.05845 -0.00140 -0.00458 0.00000 -0.00458 2.05387 R16 2.06177 -0.00208 -0.00477 0.00000 -0.00477 2.05700 A1 0.90213 -0.00118 0.00060 0.00000 0.00061 0.90273 A2 2.12997 -0.00050 -0.00702 0.00000 -0.00701 2.12295 A3 2.12504 0.00016 0.00202 0.00000 0.00202 2.12706 A4 1.81919 0.00055 -0.02558 0.00000 -0.02558 1.79361 A5 2.02349 -0.00086 -0.00745 0.00000 -0.00746 2.01603 A6 2.02747 0.00039 0.00571 0.00000 0.00571 2.03318 A7 2.16662 0.00148 0.01262 0.00000 0.01262 2.17924 A8 2.09610 -0.00305 -0.02459 0.00000 -0.02459 2.07151 A9 2.02033 0.00158 0.01184 0.00000 0.01184 2.03217 A10 2.03094 0.00037 -0.00503 0.00000 -0.00500 2.02594 A11 1.90464 -0.00208 -0.01147 0.00000 -0.01147 1.89318 A12 1.90616 -0.00122 -0.01428 0.00000 -0.01429 1.89187 A13 1.85078 0.00339 0.04950 0.00000 0.04949 1.90027 A14 1.87934 0.00144 0.01482 0.00000 0.01481 1.89416 A15 1.88692 -0.00198 -0.03624 0.00000 -0.03623 1.85069 A16 2.03145 0.00062 -0.00557 0.00000 -0.00556 2.02589 A17 1.87186 0.00117 0.02215 0.00000 0.02214 1.89401 A18 1.85604 0.00357 0.04437 0.00000 0.04437 1.90041 A19 1.90805 -0.00125 -0.01609 0.00000 -0.01609 1.89196 A20 1.90345 -0.00225 -0.01032 0.00000 -0.01033 1.89313 A21 1.88803 -0.00192 -0.03732 0.00000 -0.03731 1.85071 A22 2.15819 0.00165 0.02097 0.00000 0.02097 2.17916 A23 2.02527 0.00145 0.00696 0.00000 0.00696 2.03223 A24 2.09955 -0.00308 -0.02802 0.00000 -0.02802 2.07153 A25 0.94702 -0.00120 -0.04340 0.00000 -0.04339 0.90362 A26 2.07246 -0.00039 -0.05553 0.00000 -0.05554 2.01691 A27 1.73792 0.00002 0.05421 0.00000 0.05421 1.79212 A28 2.12605 0.00058 0.00096 0.00000 0.00097 2.12703 A29 2.12856 -0.00092 -0.00555 0.00000 -0.00555 2.12300 A30 2.02777 0.00039 0.00538 0.00000 0.00538 2.03315 D1 -1.45004 -0.00113 0.01166 0.00000 0.01165 -1.43839 D2 1.67278 -0.00030 0.05614 0.00000 0.05613 1.72891 D3 -0.00439 -0.00075 -0.01936 0.00000 -0.01937 -0.02376 D4 3.11843 0.00009 0.02511 0.00000 0.02512 -3.13964 D5 3.09503 0.00073 0.02297 0.00000 0.02296 3.11799 D6 -0.06534 0.00156 0.06744 0.00000 0.06745 0.00211 D7 0.05886 0.00017 -0.05759 0.00000 -0.05761 0.00125 D8 -1.86530 -0.00041 -0.08143 0.00000 -0.08142 -1.94672 D9 2.19999 -0.00070 -0.09599 0.00000 -0.09599 2.10400 D10 -2.03218 0.00104 -0.06825 0.00000 -0.06826 -2.10044 D11 2.32684 0.00047 -0.09208 0.00000 -0.09208 2.23477 D12 0.10895 0.00018 -0.10664 0.00000 -0.10664 0.00231 D13 1.99963 0.00068 -0.04995 0.00000 -0.04996 1.94967 D14 0.07547 0.00011 -0.07379 0.00000 -0.07378 0.00170 D15 -2.14243 -0.00018 -0.08834 0.00000 -0.08834 -2.23077 D16 2.02323 0.00077 0.06927 0.00000 0.06928 2.09251 D17 -0.06925 -0.00232 0.01665 0.00000 0.01665 -0.05260 D18 -2.12860 0.00198 0.07391 0.00000 0.07392 -2.05468 D19 -1.10033 0.00002 0.02605 0.00000 0.02606 -1.07427 D20 3.09038 -0.00308 -0.02657 0.00000 -0.02658 3.06380 D21 1.03103 0.00122 0.03069 0.00000 0.03070 1.06173 D22 0.16099 0.00046 -0.15766 0.00000 -0.15767 0.00333 D23 2.30328 0.00017 -0.16520 0.00000 -0.16520 2.13808 D24 -1.96303 0.00024 -0.17505 0.00000 -0.17505 -2.13808 D25 2.28221 0.00059 -0.13750 0.00000 -0.13750 2.14472 D26 -1.85868 0.00030 -0.14503 0.00000 -0.14503 -2.00371 D27 0.15820 0.00037 -0.15488 0.00000 -0.15488 0.00331 D28 -1.98440 0.00065 -0.14707 0.00000 -0.14707 -2.13147 D29 0.15789 0.00036 -0.15460 0.00000 -0.15460 0.00329 D30 2.17477 0.00043 -0.16445 0.00000 -0.16445 2.01032 D31 -2.10547 -0.00098 0.01119 0.00000 0.01119 -2.09428 D32 1.01583 -0.00018 0.05667 0.00000 0.05667 1.07250 D33 2.05442 -0.00198 -0.00135 0.00000 -0.00135 2.05307 D34 -1.10747 -0.00117 0.04413 0.00000 0.04413 -1.06334 D35 -0.00666 0.00238 0.05760 0.00000 0.05761 0.05094 D36 3.11463 0.00318 0.10308 0.00000 0.10308 -3.06547 D37 1.35219 0.00079 0.08421 0.00000 0.08421 1.43640 D38 -3.10672 -0.00060 -0.01158 0.00000 -0.01158 -3.11830 D39 -0.00970 0.00091 0.03305 0.00000 0.03305 0.02335 D40 -1.76828 -0.00009 0.03739 0.00000 0.03738 -1.73090 D41 0.05599 -0.00149 -0.05840 0.00000 -0.05840 -0.00241 D42 -3.13017 0.00002 -0.01377 0.00000 -0.01378 3.13924 Item Value Threshold Converged? Maximum Force 0.004511 0.000015 NO RMS Force 0.001564 0.000010 NO Maximum Displacement 0.253149 0.000060 NO RMS Displacement 0.074864 0.000040 NO Predicted change in Energy=-7.845930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273672 -0.991817 0.139402 2 6 0 -1.447948 -0.123255 -0.444960 3 6 0 -0.786203 1.037376 0.250733 4 6 0 0.785918 1.036826 0.252581 5 6 0 1.448413 -0.121967 -0.445422 6 6 0 2.273633 -0.991906 0.137609 7 1 0 -2.513788 -0.927022 1.199131 8 1 0 -2.741987 -1.800710 -0.415249 9 1 0 -1.242302 -0.231942 -1.510500 10 1 0 -1.142012 1.069839 1.286852 11 1 0 -1.134509 1.967702 -0.219146 12 1 0 1.135823 1.968498 -0.213438 13 1 0 1.139455 1.065605 1.289585 14 1 0 1.243829 -0.228010 -1.511444 15 1 0 2.742343 -1.799537 -0.418549 16 1 0 2.513007 -0.929544 1.197648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333304 0.000000 3 C 2.518449 1.506306 0.000000 4 C 3.672778 2.611993 1.572122 0.000000 5 C 3.866857 2.896362 2.611937 1.506289 0.000000 6 C 4.547305 3.865761 3.673333 2.518385 1.333307 7 H 1.088522 2.117803 2.782601 3.954834 4.364826 8 H 1.086860 2.118791 3.510464 4.576431 4.514260 9 H 2.088854 1.090632 2.218363 2.971851 2.895934 10 H 2.616815 2.125145 1.095991 2.188086 3.336387 11 H 3.191396 2.126344 1.098914 2.185657 3.330076 12 H 4.529086 3.332402 2.185549 1.098918 2.126399 13 H 4.147932 3.334169 2.188188 1.095990 2.125095 14 H 3.959989 2.897245 2.971111 2.218395 1.090643 15 H 5.111177 4.513221 4.576751 3.510408 2.118778 16 H 4.902659 4.363190 3.956034 2.782552 2.117834 6 7 8 9 10 6 C 0.000000 7 H 4.904124 0.000000 8 H 5.110407 1.849765 0.000000 9 H 3.956717 3.072770 2.430980 0.000000 10 H 4.151888 2.424236 3.700962 3.087048 0.000000 11 H 4.527912 3.506188 4.101631 2.552968 1.753353 12 H 3.190899 4.868166 5.411568 3.489954 2.871757 13 H 2.616631 4.162322 5.117403 3.898316 2.281472 14 H 2.088877 4.685672 4.422868 2.486135 3.899630 15 H 1.086862 5.568221 5.484331 4.418949 5.121516 16 H 1.088518 5.026795 5.565548 4.682207 4.167091 11 12 13 14 15 11 H 0.000000 12 H 2.270339 0.000000 13 H 2.874188 1.753370 0.000000 14 H 3.485352 2.553651 3.087085 0.000000 15 H 5.409421 4.101349 3.700812 2.430979 0.000000 16 H 4.868851 3.505203 2.423987 3.072807 1.849751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273747 -0.947087 0.269565 2 6 0 -1.447840 -0.166074 -0.427282 3 6 0 -0.786267 1.078414 0.104250 4 6 0 0.785854 1.078149 0.106599 5 6 0 1.448521 -0.164810 -0.427099 6 6 0 2.273558 -0.947338 0.269085 7 1 0 -2.514160 -0.738744 1.310562 8 1 0 -2.741922 -1.823920 -0.170028 9 1 0 -1.241896 -0.418693 -1.468075 10 1 0 -1.142367 1.251513 1.126221 11 1 0 -1.134421 1.936169 -0.487912 12 1 0 1.135909 1.937775 -0.481725 13 1 0 1.139099 1.247730 1.130148 14 1 0 1.244236 -0.414883 -1.468844 15 1 0 2.742409 -1.823108 -0.171910 16 1 0 2.512635 -0.741354 1.310854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8595145 2.0820464 1.7164753 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3734459966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000035 -0.000008 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005519 -0.004284 0.000994 Ang= 0.81 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603106045 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003216 0.000029900 -0.000015172 2 6 0.000016285 -0.000017018 0.000035849 3 6 0.000047456 0.000003663 -0.000010664 4 6 -0.000049487 -0.000001273 -0.000003435 5 6 -0.000009382 -0.000004308 0.000019649 6 6 0.000002078 0.000024821 -0.000031511 7 1 -0.000005456 0.000003117 -0.000019225 8 1 0.000015663 -0.000007678 0.000011211 9 1 -0.000024040 -0.000006649 0.000014292 10 1 -0.000030278 0.000019457 -0.000019508 11 1 -0.000012645 -0.000020324 0.000004879 12 1 0.000015271 -0.000011795 0.000022541 13 1 0.000027663 -0.000000503 -0.000018391 14 1 0.000021435 -0.000007964 0.000014933 15 1 -0.000005393 0.000000415 0.000008798 16 1 -0.000012385 -0.000003862 -0.000014247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049487 RMS 0.000018857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036663 RMS 0.000011753 Search for a local minimum. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 32 33 31 35 34 36 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00216 0.00007 0.00490 0.01111 0.01345 Eigenvalues --- 0.02289 0.02345 0.03080 0.03325 0.03514 Eigenvalues --- 0.03708 0.04004 0.04932 0.05563 0.05657 Eigenvalues --- 0.06951 0.07279 0.08394 0.10392 0.10669 Eigenvalues --- 0.11116 0.11621 0.13083 0.14615 0.15985 Eigenvalues --- 0.16828 0.19732 0.22641 0.25132 0.36032 Eigenvalues --- 0.36141 0.36486 0.36526 0.36530 0.36563 Eigenvalues --- 0.36604 0.36615 0.36740 0.39955 0.44532 Eigenvalues --- 0.47479 0.62281 RFO step: Lambda=-2.16437356D-03 EMin=-2.16409043D-03 I= 1 Eig= -2.16D-03 Dot1= 1.49D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.49D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.41D-07. Quartic linear search produced a step of -0.05241. Iteration 1 RMS(Cart)= 0.07757694 RMS(Int)= 0.00283636 Iteration 2 RMS(Cart)= 0.00352192 RMS(Int)= 0.00067959 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00067959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51958 -0.00003 0.00000 0.00044 -0.00007 2.51951 R2 8.59316 -0.00001 0.00000 -0.01958 -0.01886 8.57430 R3 2.05701 -0.00002 0.00000 0.00115 0.00115 2.05815 R4 2.05387 -0.00001 0.00000 0.00337 0.00336 2.05723 R5 2.84651 -0.00001 0.00000 0.01707 0.01687 2.86337 R6 2.06100 -0.00002 0.00000 -0.00140 -0.00140 2.05960 R7 2.97088 0.00000 -0.00001 -0.00132 -0.00203 2.96885 R8 2.07112 -0.00001 0.00000 0.00051 0.00051 2.07164 R9 2.07665 -0.00002 0.00000 0.00257 0.00257 2.07921 R10 2.84647 -0.00001 0.00000 0.01605 0.01561 2.86208 R11 2.07665 -0.00002 0.00000 0.00299 0.00298 2.07964 R12 2.07112 -0.00001 0.00000 0.00039 0.00039 2.07151 R13 2.51959 -0.00004 0.00000 0.00056 0.00018 2.51977 R14 2.06102 -0.00002 0.00000 -0.00039 -0.00039 2.06062 R15 2.05387 -0.00001 0.00000 0.00357 0.00356 2.05744 R16 2.05700 -0.00002 0.00000 0.00085 0.00085 2.05785 A1 0.90273 -0.00001 0.00000 -0.01534 -0.01653 0.88620 A2 2.12295 0.00000 0.00000 0.00094 0.00102 2.12397 A3 2.12706 0.00000 0.00000 0.00611 0.00587 2.13293 A4 1.79361 0.00001 -0.00001 0.02405 0.02427 1.81788 A5 2.01603 -0.00001 0.00000 -0.02756 -0.02672 1.98931 A6 2.03318 0.00000 0.00000 -0.00705 -0.00718 2.02599 A7 2.17924 0.00001 0.00001 0.00791 0.00833 2.18757 A8 2.07151 -0.00002 -0.00001 0.00084 0.00062 2.07213 A9 2.03217 0.00001 0.00000 -0.00882 -0.00903 2.02314 A10 2.02594 0.00000 0.00000 -0.00007 -0.00321 2.02272 A11 1.89318 -0.00002 0.00000 -0.01117 -0.01007 1.88311 A12 1.89187 -0.00001 -0.00001 0.00398 0.00482 1.89668 A13 1.90027 0.00002 0.00002 0.00296 0.00349 1.90376 A14 1.89416 0.00001 0.00001 0.00291 0.00412 1.89828 A15 1.85069 -0.00001 -0.00002 0.00160 0.00119 1.85188 A16 2.02589 0.00000 0.00000 -0.00183 -0.00500 2.02089 A17 1.89401 0.00001 0.00001 -0.00449 -0.00333 1.89068 A18 1.90041 0.00002 0.00002 0.00945 0.01008 1.91048 A19 1.89196 -0.00001 -0.00001 0.00767 0.00877 1.90073 A20 1.89313 -0.00002 0.00000 -0.01306 -0.01216 1.88097 A21 1.85071 -0.00001 -0.00002 0.00270 0.00231 1.85302 A22 2.17916 0.00001 0.00001 0.00214 0.00246 2.18162 A23 2.03223 0.00001 0.00000 -0.00495 -0.00510 2.02713 A24 2.07153 -0.00002 -0.00001 0.00276 0.00259 2.07412 A25 0.90362 -0.00001 -0.00002 0.03006 0.02901 0.93263 A26 2.01691 0.00000 -0.00002 0.01895 0.01960 2.03651 A27 1.79212 0.00000 0.00002 -0.05418 -0.05436 1.73776 A28 2.12703 0.00000 0.00000 0.00560 0.00524 2.13226 A29 2.12300 -0.00001 0.00000 0.00203 0.00248 2.12548 A30 2.03315 0.00000 0.00000 -0.00763 -0.00792 2.02523 D1 -1.43839 -0.00001 0.00001 -0.05083 -0.05036 -1.48876 D2 1.72891 -0.00001 0.00002 -0.04678 -0.04678 1.68213 D3 -0.02376 0.00000 -0.00001 -0.02762 -0.02758 -0.05134 D4 -3.13964 0.00000 0.00001 -0.02357 -0.02400 3.11954 D5 3.11799 0.00001 0.00001 -0.00103 -0.00038 3.11761 D6 0.00211 0.00001 0.00003 0.00302 0.00320 0.00531 D7 0.00125 0.00000 -0.00002 0.06124 0.06130 0.06255 D8 -1.94672 0.00000 -0.00004 0.06040 0.06040 -1.88633 D9 2.10400 0.00000 -0.00004 0.10011 0.09976 2.20376 D10 -2.10044 0.00001 -0.00003 0.07576 0.07603 -2.02441 D11 2.23477 0.00000 -0.00004 0.07492 0.07513 2.30990 D12 0.00231 0.00000 -0.00005 0.11463 0.11449 0.11680 D13 1.94967 0.00000 -0.00002 0.08423 0.08422 2.03390 D14 0.00170 0.00000 -0.00003 0.08338 0.08332 0.08502 D15 -2.23077 0.00000 -0.00004 0.12309 0.12269 -2.10808 D16 2.09251 0.00001 0.00003 -0.05325 -0.05403 2.03847 D17 -0.05260 -0.00001 0.00001 -0.04818 -0.04841 -0.10101 D18 -2.05468 0.00001 0.00003 -0.04632 -0.04706 -2.10174 D19 -1.07427 0.00000 0.00001 -0.05710 -0.05741 -1.13168 D20 3.06380 -0.00002 -0.00001 -0.05203 -0.05178 3.01203 D21 1.06173 0.00001 0.00001 -0.05017 -0.05043 1.01130 D22 0.00333 0.00001 -0.00007 0.16681 0.16646 0.16978 D23 2.13808 0.00001 -0.00007 0.17208 0.17185 2.30994 D24 -2.13808 0.00001 -0.00008 0.17788 0.17815 -1.95993 D25 2.14472 0.00001 -0.00006 0.15431 0.15362 2.29833 D26 -2.00371 0.00000 -0.00006 0.15958 0.15901 -1.84470 D27 0.00331 0.00001 -0.00007 0.16538 0.16530 0.16862 D28 -2.13147 0.00001 -0.00006 0.15932 0.15911 -1.97235 D29 0.00329 0.00001 -0.00007 0.16459 0.16451 0.16780 D30 2.01032 0.00001 -0.00007 0.17038 0.17080 2.18112 D31 -2.09428 -0.00001 0.00001 -0.03420 -0.03340 -2.12768 D32 1.07250 0.00000 0.00003 -0.03171 -0.03144 1.04106 D33 2.05307 -0.00002 0.00000 -0.03306 -0.03240 2.02067 D34 -1.06334 -0.00001 0.00002 -0.03057 -0.03043 -1.09377 D35 0.05094 0.00001 0.00003 -0.03344 -0.03328 0.01766 D36 -3.06547 0.00002 0.00005 -0.03095 -0.03132 -3.09678 D37 1.43640 0.00000 0.00004 -0.05037 -0.05128 1.38512 D38 -3.11830 0.00000 -0.00001 -0.01317 -0.01375 -3.13205 D39 0.02335 0.00001 0.00001 0.00895 0.00882 0.03217 D40 -1.73090 0.00000 0.00002 -0.05301 -0.05339 -1.78429 D41 -0.00241 -0.00001 -0.00003 -0.01581 -0.01587 -0.01828 D42 3.13924 0.00000 -0.00001 0.00631 0.00671 -3.13724 Item Value Threshold Converged? Maximum Force 0.000037 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.270234 0.000060 NO RMS Displacement 0.077704 0.000040 NO Predicted change in Energy=-4.027108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269274 -0.993971 0.184413 2 6 0 -1.437684 -0.153673 -0.431995 3 6 0 -0.791248 1.061678 0.201226 4 6 0 0.776695 1.033735 0.295900 5 6 0 1.462343 -0.087745 -0.456449 6 6 0 2.267138 -0.997532 0.093607 7 1 0 -2.514487 -0.884905 1.239958 8 1 0 -2.722697 -1.841190 -0.327216 9 1 0 -1.209869 -0.320263 -1.484712 10 1 0 -1.208956 1.179284 1.207943 11 1 0 -1.095906 1.956376 -0.362065 12 1 0 1.162722 1.996998 -0.070436 13 1 0 1.077919 0.964210 1.347600 14 1 0 1.289968 -0.120056 -1.532687 15 1 0 2.743778 -1.780604 -0.493747 16 1 0 2.469558 -1.012207 1.163494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333268 0.000000 3 C 2.531903 1.515231 0.000000 4 C 3.660867 2.615959 1.571047 0.000000 5 C 3.893188 2.900879 2.613882 1.514550 0.000000 6 C 4.537323 3.835891 3.688584 2.527527 1.333405 7 H 1.089128 2.118876 2.799590 3.924832 4.396412 8 H 1.088640 2.123665 3.526526 4.571566 4.539364 9 H 2.088588 1.089892 2.219772 2.991709 2.872647 10 H 2.625819 2.125673 1.096262 2.189935 3.392845 11 H 3.221797 2.138693 1.100272 2.188794 3.275970 12 H 4.559544 3.393850 2.183260 1.100497 2.141245 13 H 4.048602 3.277938 2.194871 1.096194 2.123436 14 H 4.047266 2.941553 2.955403 2.222254 1.090434 15 H 5.119511 4.487242 4.588896 3.523275 2.123497 16 H 4.838953 4.306879 3.982438 2.793633 2.119747 6 7 8 9 10 6 C 0.000000 7 H 4.918409 0.000000 8 H 5.078121 1.847665 0.000000 9 H 3.878061 3.073219 2.437553 0.000000 10 H 4.250118 2.442604 3.710982 3.082050 0.000000 11 H 4.499253 3.556927 4.131485 2.540946 1.755443 12 H 3.195912 4.852254 5.467550 3.605421 2.815628 13 H 2.614416 4.041806 5.011982 3.860807 2.301208 14 H 2.090373 4.769322 4.529563 2.508300 3.929880 15 H 1.088748 5.608687 5.469347 4.329658 5.223102 16 H 1.088967 4.986257 5.465249 4.585844 4.282064 11 12 13 14 15 11 H 0.000000 12 H 2.277740 0.000000 13 H 2.938173 1.756322 0.000000 14 H 3.372583 2.576099 3.084907 0.000000 15 H 5.359621 4.116942 3.701304 2.439341 0.000000 16 H 4.883887 3.505099 2.424207 3.075185 1.847181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273919 -0.948528 0.274883 2 6 0 -1.432342 -0.193519 -0.431736 3 6 0 -0.793448 1.093111 0.050265 4 6 0 0.772922 1.078246 0.170485 5 6 0 1.467824 -0.129876 -0.422316 6 6 0 2.263323 -0.961507 0.251138 7 1 0 -2.534217 -0.705551 1.304158 8 1 0 -2.721069 -1.854412 -0.130789 9 1 0 -1.189561 -0.493195 -1.451106 10 1 0 -1.225504 1.338235 1.027523 11 1 0 -1.088692 1.908323 -0.627126 12 1 0 1.165537 1.986964 -0.310324 13 1 0 1.058812 1.143866 1.226706 14 1 0 1.310983 -0.299572 -1.487984 15 1 0 2.747322 -1.813006 -0.224326 16 1 0 2.450232 -0.839208 1.316951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7889435 2.0880287 1.7153933 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0575855230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003674 0.004354 -0.001110 Ang= -0.67 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603316919 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716730 -0.001099914 0.001477455 2 6 0.001609386 0.003601656 0.000279011 3 6 -0.002129572 -0.003739769 -0.000514368 4 6 0.001971925 -0.003602549 -0.000775834 5 6 -0.001304556 0.004196935 0.000199430 6 6 -0.000514231 -0.001502848 0.000447017 7 1 -0.000686464 0.000921305 -0.000503504 8 1 0.000910635 0.001136058 -0.000067526 9 1 -0.000268909 -0.000343166 -0.000442943 10 1 0.000856876 0.001221551 0.000149890 11 1 0.000040356 -0.001609074 -0.000212967 12 1 0.000028989 -0.001207591 0.000430084 13 1 -0.000923743 0.000193365 0.000212927 14 1 0.000230908 -0.000289195 -0.000413619 15 1 -0.000441687 0.001520599 -0.000056834 16 1 -0.000096643 0.000602637 -0.000208221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004196935 RMS 0.001389418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004224377 RMS 0.000819340 Search for a local minimum. Step number 37 out of a maximum of 98 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 33 35 36 37 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.08953 0.00001 0.00158 0.01040 0.01349 Eigenvalues --- 0.02290 0.02324 0.03107 0.03193 0.03551 Eigenvalues --- 0.03644 0.03922 0.04465 0.05552 0.05629 Eigenvalues --- 0.06767 0.07343 0.08466 0.09962 0.10373 Eigenvalues --- 0.11113 0.11655 0.13016 0.14093 0.15895 Eigenvalues --- 0.16179 0.19697 0.20839 0.24558 0.36051 Eigenvalues --- 0.36139 0.36470 0.36526 0.36527 0.36561 Eigenvalues --- 0.36599 0.36615 0.36712 0.39565 0.44544 Eigenvalues --- 0.47466 0.61571 Eigenvalue 2 is 1.27D-05 Eigenvector: D24 D23 D30 D22 D27 1 0.30455 0.28281 0.27719 0.25729 0.25645 D29 D15 D26 D28 D25 1 0.25545 0.24314 0.23470 0.22993 0.20919 Use linear search instead of GDIIS. RFO step: Lambda=-9.00556073D-02 EMin=-8.95275712D-02 I= 1 Eig= -8.95D-02 Dot1= 4.14D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.14D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.29D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07925791 RMS(Int)= 0.00704566 Iteration 2 RMS(Cart)= 0.00879029 RMS(Int)= 0.00116856 Iteration 3 RMS(Cart)= 0.00002033 RMS(Int)= 0.00116840 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51951 -0.00028 0.00000 -0.02169 -0.02029 2.49922 R2 8.57430 -0.00084 0.00000 -0.05776 -0.05948 8.51482 R3 2.05815 -0.00024 0.00000 -0.02364 -0.02364 2.03451 R4 2.05723 -0.00123 0.00000 -0.05731 -0.05731 1.99992 R5 2.86337 -0.00422 0.00000 -0.23694 -0.23657 2.62680 R6 2.05960 0.00042 0.00000 0.00841 0.00841 2.06800 R7 2.96885 -0.00021 0.00000 -0.00529 -0.00364 2.96521 R8 2.07164 -0.00006 0.00000 -0.00736 -0.00736 2.06427 R9 2.07921 -0.00121 0.00000 -0.05757 -0.05757 2.02164 R10 2.86208 -0.00402 0.00000 -0.23685 -0.23560 2.62648 R11 2.07964 -0.00119 0.00000 -0.05685 -0.05685 2.02279 R12 2.07151 -0.00007 0.00000 -0.00777 -0.00777 2.06374 R13 2.51977 -0.00044 0.00000 -0.02509 -0.02429 2.49548 R14 2.06062 0.00038 0.00000 0.00759 0.00759 2.06821 R15 2.05744 -0.00126 0.00000 -0.05799 -0.05799 1.99945 R16 2.05785 -0.00023 0.00000 -0.02334 -0.02334 2.03450 A1 0.88620 -0.00043 0.00000 -0.03497 -0.03502 0.85118 A2 2.12397 0.00020 0.00000 0.02939 0.02924 2.15321 A3 2.13293 -0.00045 0.00000 -0.06548 -0.06608 2.06685 A4 1.81788 0.00044 0.00000 0.09031 0.08824 1.90612 A5 1.98931 0.00004 0.00000 -0.01289 -0.01462 1.97469 A6 2.02599 0.00025 0.00000 0.03814 0.03528 2.06127 A7 2.18757 -0.00048 0.00000 -0.04477 -0.04260 2.14497 A8 2.07213 -0.00023 0.00000 -0.04537 -0.04648 2.02565 A9 2.02314 0.00071 0.00000 0.09022 0.08916 2.11230 A10 2.02272 0.00037 0.00000 0.01438 0.01456 2.03729 A11 1.88311 0.00086 0.00000 0.09919 0.09919 1.98230 A12 1.89668 -0.00074 0.00000 -0.08079 -0.07984 1.81685 A13 1.90376 -0.00070 0.00000 -0.04174 -0.04324 1.86052 A14 1.89828 0.00009 0.00000 0.02999 0.02874 1.92701 A15 1.85188 0.00009 0.00000 -0.02467 -0.02268 1.82920 A16 2.02089 0.00041 0.00000 0.01590 0.01635 2.03724 A17 1.89068 0.00022 0.00000 0.03274 0.03173 1.92241 A18 1.91048 -0.00081 0.00000 -0.04327 -0.04571 1.86477 A19 1.90073 -0.00096 0.00000 -0.09108 -0.09053 1.81020 A20 1.88097 0.00101 0.00000 0.10593 0.10631 1.98728 A21 1.85302 0.00010 0.00000 -0.02475 -0.02229 1.83073 A22 2.18162 -0.00053 0.00000 -0.05258 -0.05168 2.12994 A23 2.02713 0.00069 0.00000 0.09184 0.09139 2.11852 A24 2.07412 -0.00016 0.00000 -0.03916 -0.03962 2.03450 A25 0.93263 -0.00025 0.00000 -0.01499 -0.01596 0.91667 A26 2.03651 0.00063 0.00000 0.03419 0.03391 2.07042 A27 1.73776 -0.00037 0.00000 0.02514 0.02459 1.76235 A28 2.13226 -0.00008 0.00000 -0.03608 -0.03557 2.09670 A29 2.12548 -0.00029 0.00000 -0.00416 -0.00496 2.12053 A30 2.02523 0.00037 0.00000 0.04187 0.03889 2.06412 D1 -1.48876 0.00052 0.00000 0.02537 0.02710 -1.46166 D2 1.68213 0.00040 0.00000 0.02022 0.02215 1.70428 D3 -0.05134 0.00068 0.00000 0.10716 0.10719 0.05585 D4 3.11954 0.00055 0.00000 0.10200 0.10225 -3.06139 D5 3.11761 0.00036 0.00000 0.01318 0.01293 3.13054 D6 0.00531 0.00024 0.00000 0.00803 0.00799 0.01330 D7 0.06255 0.00017 0.00000 0.01643 0.01646 0.07901 D8 -1.88633 0.00070 0.00000 0.08637 0.08758 -1.79875 D9 2.20376 0.00015 0.00000 -0.00418 -0.00484 2.19892 D10 -2.02441 0.00018 0.00000 0.04393 0.04435 -1.98006 D11 2.30990 0.00071 0.00000 0.11387 0.11547 2.42537 D12 0.11680 0.00016 0.00000 0.02333 0.02305 0.13984 D13 2.03390 -0.00050 0.00000 -0.06438 -0.06502 1.96888 D14 0.08502 0.00003 0.00000 0.00556 0.00611 0.09113 D15 -2.10808 -0.00052 0.00000 -0.08499 -0.08632 -2.19440 D16 2.03847 0.00029 0.00000 0.02670 0.02869 2.06716 D17 -0.10101 0.00027 0.00000 -0.00620 -0.00763 -0.10864 D18 -2.10174 0.00009 0.00000 0.01238 0.01397 -2.08776 D19 -1.13168 0.00040 0.00000 0.02976 0.03172 -1.09996 D20 3.01203 0.00038 0.00000 -0.00314 -0.00460 3.00743 D21 1.01130 0.00020 0.00000 0.01544 0.01701 1.02831 D22 0.16978 0.00048 0.00000 0.04840 0.04872 0.21850 D23 2.30994 -0.00032 0.00000 -0.03440 -0.03418 2.27576 D24 -1.95993 -0.00052 0.00000 -0.06896 -0.06835 -2.02828 D25 2.29833 0.00134 0.00000 0.15659 0.15645 2.45478 D26 -1.84470 0.00053 0.00000 0.07379 0.07354 -1.77116 D27 0.16862 0.00034 0.00000 0.03923 0.03938 0.20799 D28 -1.97235 0.00112 0.00000 0.12108 0.12129 -1.85107 D29 0.16780 0.00032 0.00000 0.03827 0.03838 0.20618 D30 2.18112 0.00012 0.00000 0.00371 0.00422 2.18534 D31 -2.12768 -0.00026 0.00000 -0.03126 -0.03271 -2.16039 D32 1.04106 -0.00038 0.00000 -0.03521 -0.03672 1.00434 D33 2.02067 -0.00008 0.00000 -0.01393 -0.01531 2.00536 D34 -1.09377 -0.00020 0.00000 -0.01788 -0.01932 -1.11310 D35 0.01766 -0.00024 0.00000 0.00606 0.00837 0.02603 D36 -3.09678 -0.00036 0.00000 0.00210 0.00436 -3.09243 D37 1.38512 -0.00091 0.00000 -0.05916 -0.05926 1.32586 D38 -3.13205 -0.00014 0.00000 0.00201 0.00132 -3.13074 D39 0.03217 -0.00042 0.00000 -0.08810 -0.08752 -0.05536 D40 -1.78429 -0.00077 0.00000 -0.05326 -0.05352 -1.83781 D41 -0.01828 0.00000 0.00000 0.00792 0.00705 -0.01123 D42 -3.13724 -0.00028 0.00000 -0.08220 -0.08179 3.06415 Item Value Threshold Converged? Maximum Force 0.004224 0.000015 NO RMS Force 0.000819 0.000010 NO Maximum Displacement 0.308147 0.000060 NO RMS Displacement 0.084248 0.000040 NO Predicted change in Energy=-2.018939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256596 -0.924049 0.210126 2 6 0 -1.400212 -0.133621 -0.415105 3 6 0 -0.788680 0.953024 0.199267 4 6 0 0.776687 0.916977 0.301616 5 6 0 1.430517 -0.047904 -0.455524 6 6 0 2.247626 -0.930746 0.089252 7 1 0 -2.583599 -0.759694 1.222629 8 1 0 -2.688331 -1.725734 -0.329250 9 1 0 -1.210232 -0.367236 -1.467203 10 1 0 -1.162707 1.153327 1.205869 11 1 0 -1.105280 1.793312 -0.382251 12 1 0 1.190492 1.839260 -0.050446 13 1 0 1.023654 0.886313 1.364968 14 1 0 1.308368 -0.099138 -1.541931 15 1 0 2.737386 -1.646165 -0.517219 16 1 0 2.480906 -0.907790 1.140037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322529 0.000000 3 C 2.382918 1.390044 0.000000 4 C 3.549443 2.521177 1.569123 0.000000 5 C 3.847794 2.832315 2.521000 1.389874 0.000000 6 C 4.505848 3.767825 3.574891 2.371253 1.320553 7 H 1.076617 2.115312 2.683730 3.866654 4.408624 8 H 1.058311 2.049743 3.326221 4.403210 4.449265 9 H 2.053863 1.094340 2.167468 2.953941 2.845878 10 H 2.550214 2.083315 1.092367 2.152855 3.305751 11 H 3.010065 1.949650 1.069805 2.185734 3.134598 12 H 4.425629 3.276734 2.182864 1.070415 1.945016 13 H 3.920600 3.175539 2.155890 1.092085 2.086262 14 H 4.056988 2.933826 2.921717 2.171138 1.094452 15 H 5.098071 4.406578 4.438724 3.329343 2.065467 16 H 4.827931 4.252162 3.877869 2.633835 2.094884 6 7 8 9 10 6 C 0.000000 7 H 4.965334 0.000000 8 H 5.017053 1.830992 0.000000 9 H 3.833651 3.045547 2.307646 0.000000 10 H 4.149767 2.383037 3.601821 3.075661 0.000000 11 H 4.345662 3.358408 3.859086 2.419939 1.713186 12 H 2.968161 4.755949 5.275622 3.555180 2.754338 13 H 2.535204 3.967603 4.844790 3.818746 2.208343 14 H 2.057799 4.819392 4.482188 2.533931 3.901960 15 H 1.058063 5.667961 5.429554 4.256973 5.100678 16 H 1.076613 5.067343 5.435885 4.551307 4.186699 11 12 13 14 15 11 H 0.000000 12 H 2.320081 0.000000 13 H 2.899617 1.714450 0.000000 14 H 3.279013 2.448635 3.082570 0.000000 15 H 5.158905 3.841737 3.590675 2.342097 0.000000 16 H 4.740679 3.260169 2.322280 3.036728 1.832342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264262 -0.863440 0.295504 2 6 0 -1.392660 -0.178926 -0.426184 3 6 0 -0.790393 0.989475 0.025851 4 6 0 0.772413 0.969629 0.165095 5 6 0 1.438563 -0.100502 -0.420408 6 6 0 2.241447 -0.888753 0.270891 7 1 0 -2.611487 -0.544866 1.263518 8 1 0 -2.687395 -1.738725 -0.122653 9 1 0 -1.181839 -0.572036 -1.425482 10 1 0 -1.184393 1.342657 0.981514 11 1 0 -1.092258 1.730009 -0.684762 12 1 0 1.196341 1.826562 -0.316298 13 1 0 0.997361 1.103355 1.225362 14 1 0 1.338617 -0.318703 -1.488221 15 1 0 2.741267 -1.689166 -0.207666 16 1 0 2.453142 -0.703989 1.310190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6646199 2.1242932 1.8100522 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8068913747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011348 0.001662 0.000486 Ang= 1.32 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.576841944 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005083167 -0.001555237 -0.001667853 2 6 -0.030151341 -0.063808174 -0.022518490 3 6 0.038255672 0.059488994 0.027020853 4 6 -0.041333971 0.053687097 0.031910391 5 6 0.030487689 -0.058546079 -0.034376344 6 6 0.005999416 -0.001816623 0.001660056 7 1 0.000568381 -0.000171144 0.008220893 8 1 -0.013087482 -0.017957234 -0.006283717 9 1 0.004903034 0.003897184 0.002597793 10 1 -0.004754809 -0.004173150 0.001621537 11 1 0.001839932 0.025377471 -0.008844496 12 1 -0.000763037 0.027261973 -0.001920519 13 1 0.004678332 -0.006583517 0.001030552 14 1 -0.004614257 0.004022069 0.002462261 15 1 0.013185881 -0.015861016 -0.009004752 16 1 -0.000130274 -0.003262614 0.008091836 ------------------------------------------------------------------- Cartesian Forces: Max 0.063808174 RMS 0.022956782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083735700 RMS 0.014675728 Search for a local minimum. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 35 36 38 37 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92183. Iteration 1 RMS(Cart)= 0.07429074 RMS(Int)= 0.00343509 Iteration 2 RMS(Cart)= 0.00425187 RMS(Int)= 0.00008460 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00008424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49922 0.01294 0.01871 0.00000 0.01862 2.51783 R2 8.51482 0.01576 0.05483 0.00000 0.05494 8.56976 R3 2.03451 0.00753 0.02179 0.00000 0.02179 2.05631 R4 1.99992 0.02214 0.05283 0.00000 0.05283 2.05275 R5 2.62680 0.08374 0.21808 0.00000 0.21805 2.84485 R6 2.06800 -0.00248 -0.00775 0.00000 -0.00775 2.06025 R7 2.96521 -0.00813 0.00335 0.00000 0.00324 2.96846 R8 2.06427 0.00236 0.00679 0.00000 0.00679 2.07106 R9 2.02164 0.02420 0.05307 0.00000 0.05307 2.07471 R10 2.62648 0.08214 0.21718 0.00000 0.21711 2.84359 R11 2.02279 0.02383 0.05240 0.00000 0.05240 2.07519 R12 2.06374 0.00225 0.00716 0.00000 0.00716 2.07090 R13 2.49548 0.01643 0.02239 0.00000 0.02234 2.51782 R14 2.06821 -0.00212 -0.00700 0.00000 -0.00700 2.06122 R15 1.99945 0.02199 0.05345 0.00000 0.05345 2.05290 R16 2.03450 0.00780 0.02152 0.00000 0.02152 2.05602 A1 0.85118 0.00726 0.03229 0.00000 0.03229 0.88348 A2 2.15321 -0.00213 -0.02695 0.00000 -0.02694 2.12626 A3 2.06685 0.00278 0.06091 0.00000 0.06096 2.12780 A4 1.90612 -0.00005 -0.08135 0.00000 -0.08120 1.82492 A5 1.97469 -0.00356 0.01348 0.00000 0.01359 1.98828 A6 2.06127 -0.00081 -0.03252 0.00000 -0.03231 2.02896 A7 2.14497 0.00074 0.03927 0.00000 0.03912 2.18409 A8 2.02565 0.00599 0.04285 0.00000 0.04293 2.06858 A9 2.11230 -0.00673 -0.08219 0.00000 -0.08212 2.03018 A10 2.03729 -0.00996 -0.01342 0.00000 -0.01344 2.02385 A11 1.98230 -0.00331 -0.09144 0.00000 -0.09144 1.89086 A12 1.81685 0.01316 0.07360 0.00000 0.07353 1.89038 A13 1.86052 0.00433 0.03986 0.00000 0.03997 1.90049 A14 1.92701 -0.00251 -0.02649 0.00000 -0.02640 1.90062 A15 1.82920 -0.00096 0.02091 0.00000 0.02076 1.84997 A16 2.03724 -0.00735 -0.01507 0.00000 -0.01511 2.02213 A17 1.92241 -0.00460 -0.02925 0.00000 -0.02918 1.89323 A18 1.86477 0.00483 0.04214 0.00000 0.04232 1.90709 A19 1.81020 0.01422 0.08345 0.00000 0.08342 1.89362 A20 1.98728 -0.00595 -0.09800 0.00000 -0.09804 1.88924 A21 1.83073 -0.00064 0.02055 0.00000 0.02037 1.85110 A22 2.12994 0.00179 0.04764 0.00000 0.04758 2.17752 A23 2.11852 -0.00736 -0.08425 0.00000 -0.08422 2.03430 A24 2.03450 0.00557 0.03652 0.00000 0.03656 2.07106 A25 0.91667 0.00824 0.01471 0.00000 0.01479 0.93146 A26 2.07042 -0.00414 -0.03126 0.00000 -0.03125 2.03917 A27 1.76235 -0.00057 -0.02267 0.00000 -0.02263 1.73972 A28 2.09670 0.00072 0.03279 0.00000 0.03275 2.12944 A29 2.12053 -0.00015 0.00457 0.00000 0.00463 2.12516 A30 2.06412 -0.00074 -0.03585 0.00000 -0.03564 2.02849 D1 -1.46166 -0.00988 -0.02498 0.00000 -0.02511 -1.48677 D2 1.70428 -0.00965 -0.02042 0.00000 -0.02057 1.68372 D3 0.05585 -0.00288 -0.09881 0.00000 -0.09882 -0.04297 D4 -3.06139 -0.00266 -0.09426 0.00000 -0.09428 3.12752 D5 3.13054 -0.00582 -0.01192 0.00000 -0.01190 3.11864 D6 0.01330 -0.00559 -0.00737 0.00000 -0.00736 0.00594 D7 0.07901 -0.00067 -0.01517 0.00000 -0.01518 0.06383 D8 -1.79875 -0.00695 -0.08074 0.00000 -0.08083 -1.87958 D9 2.19892 -0.00242 0.00446 0.00000 0.00451 2.20343 D10 -1.98006 0.00264 -0.04088 0.00000 -0.04091 -2.02098 D11 2.42537 -0.00363 -0.10644 0.00000 -0.10657 2.31880 D12 0.13984 0.00089 -0.02124 0.00000 -0.02122 0.11862 D13 1.96888 0.00699 0.05993 0.00000 0.05998 2.02887 D14 0.09113 0.00072 -0.00563 0.00000 -0.00567 0.08546 D15 -2.19440 0.00525 0.07957 0.00000 0.07967 -2.11473 D16 2.06716 -0.00645 -0.02644 0.00000 -0.02659 2.04057 D17 -0.10864 -0.00083 0.00703 0.00000 0.00714 -0.10150 D18 -2.08776 -0.00585 -0.01288 0.00000 -0.01300 -2.10076 D19 -1.09996 -0.00651 -0.02924 0.00000 -0.02939 -1.12935 D20 3.00743 -0.00089 0.00424 0.00000 0.00434 3.01177 D21 1.02831 -0.00591 -0.01568 0.00000 -0.01579 1.01251 D22 0.21850 -0.00102 -0.04491 0.00000 -0.04494 0.17357 D23 2.27576 0.00910 0.03151 0.00000 0.03150 2.30725 D24 -2.02828 0.00866 0.06300 0.00000 0.06297 -1.96531 D25 2.45478 -0.00946 -0.14422 0.00000 -0.14421 2.31056 D26 -1.77116 0.00066 -0.06779 0.00000 -0.06778 -1.83894 D27 0.20799 0.00023 -0.03630 0.00000 -0.03631 0.17169 D28 -1.85107 -0.00950 -0.11181 0.00000 -0.11183 -1.96290 D29 0.20618 0.00063 -0.03538 0.00000 -0.03539 0.17079 D30 2.18534 0.00019 -0.00389 0.00000 -0.00392 2.18141 D31 -2.16039 0.00514 0.03015 0.00000 0.03026 -2.13013 D32 1.00434 0.00545 0.03385 0.00000 0.03396 1.03830 D33 2.00536 0.00482 0.01412 0.00000 0.01421 2.01957 D34 -1.11310 0.00513 0.01781 0.00000 0.01792 -1.09518 D35 0.02603 -0.00006 -0.00771 0.00000 -0.00788 0.01815 D36 -3.09243 0.00025 -0.00402 0.00000 -0.00418 -3.09661 D37 1.32586 0.00783 0.05463 0.00000 0.05464 1.38050 D38 -3.13074 0.00519 -0.00122 0.00000 -0.00117 -3.13190 D39 -0.05536 0.00217 0.08068 0.00000 0.08065 0.02529 D40 -1.83781 0.00737 0.04934 0.00000 0.04936 -1.78845 D41 -0.01123 0.00473 -0.00650 0.00000 -0.00645 -0.01767 D42 3.06415 0.00171 0.07539 0.00000 0.07537 3.13952 Item Value Threshold Converged? Maximum Force 0.083736 0.000015 NO RMS Force 0.014676 0.000010 NO Maximum Displacement 0.283614 0.000060 NO RMS Displacement 0.077589 0.000040 NO Predicted change in Energy=-2.607085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268312 -0.988410 0.186591 2 6 0 -1.434774 -0.152191 -0.430812 3 6 0 -0.791029 1.053139 0.200930 4 6 0 0.776646 1.024589 0.296409 5 6 0 1.459952 -0.084659 -0.456564 6 6 0 2.265649 -0.992214 0.093362 7 1 0 -2.520195 -0.874574 1.239049 8 1 0 -2.720120 -1.832243 -0.327019 9 1 0 -1.209663 -0.324417 -1.483563 10 1 0 -1.205620 1.177514 1.207791 11 1 0 -1.096691 1.943394 -0.364206 12 1 0 1.165066 1.984534 -0.069048 13 1 0 1.073679 0.958375 1.349179 14 1 0 1.291431 -0.118852 -1.533673 15 1 0 2.743412 -1.770181 -0.495420 16 1 0 2.470570 -1.003670 1.161829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332380 0.000000 3 C 2.520018 1.505432 0.000000 4 C 3.651849 2.608456 1.570839 0.000000 5 C 3.889777 2.895628 2.606491 1.504762 0.000000 6 C 4.534922 3.830604 3.679445 2.515125 1.332375 7 H 1.088150 2.118588 2.789943 3.919765 4.397800 8 H 1.086269 2.117891 3.510776 4.558237 4.532530 9 H 2.085915 1.090239 2.215949 2.988903 2.870375 10 H 2.619807 2.122650 1.095958 2.187094 3.386508 11 H 3.204926 2.123726 1.097890 2.188608 3.264652 12 H 4.548828 3.384617 2.183276 1.098145 2.125720 13 H 4.038625 3.270178 2.191938 1.095873 2.120811 14 H 4.048112 2.941021 2.952803 2.218482 1.090748 15 H 5.117977 4.480994 4.576932 3.507977 2.118906 16 H 4.838215 4.302701 3.973892 2.780677 2.117812 6 7 8 9 10 6 C 0.000000 7 H 4.922474 0.000000 8 H 5.073486 1.846529 0.000000 9 H 3.874330 3.071284 2.427471 0.000000 10 H 4.242568 2.437242 3.702430 3.082077 0.000000 11 H 4.486925 3.540866 4.110029 2.531539 1.752030 12 H 3.177843 4.844251 5.452431 3.601589 2.811006 13 H 2.608192 4.035811 4.999011 3.857932 2.294171 14 H 2.087847 4.773636 4.525954 2.510027 3.928288 15 H 1.086349 5.613916 5.466479 4.323593 5.213894 16 H 1.088001 4.993032 5.463192 4.582968 4.274816 11 12 13 14 15 11 H 0.000000 12 H 2.281306 0.000000 13 H 2.935381 1.752918 0.000000 14 H 3.365061 2.566189 3.085234 0.000000 15 H 5.343617 4.095223 3.692638 2.431688 0.000000 16 H 4.872302 3.485508 2.415787 3.072296 1.846201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273222 -0.941839 0.276471 2 6 0 -1.429257 -0.192328 -0.431479 3 6 0 -0.793174 1.084961 0.048368 4 6 0 0.772853 1.069667 0.170287 5 6 0 1.465631 -0.127518 -0.422264 6 6 0 2.261616 -0.955834 0.252659 7 1 0 -2.540638 -0.692693 1.301403 8 1 0 -2.718598 -1.845295 -0.130208 9 1 0 -1.188695 -0.499421 -1.449539 10 1 0 -1.222582 1.338583 1.024282 11 1 0 -1.088979 1.894358 -0.631881 12 1 0 1.168172 1.974323 -0.310589 13 1 0 1.054009 1.140546 1.227105 14 1 0 1.313182 -0.301058 -1.488273 15 1 0 2.746930 -1.803338 -0.223114 16 1 0 2.450519 -0.828662 1.316562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8517154 2.0906930 1.7226755 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5623056423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000807 0.000140 0.000044 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010540 -0.001522 -0.000442 Ang= -1.22 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.603477865 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243358 -0.001117169 0.001151178 2 6 0.000042893 -0.000104563 -0.000721639 3 6 -0.000009924 -0.000227951 0.000714613 4 6 -0.000290654 -0.000321658 0.000615621 5 6 0.000230858 0.000626269 -0.001375457 6 6 -0.000004854 -0.001468077 0.000469101 7 1 -0.000530256 0.000791331 0.000138456 8 1 -0.000086354 -0.000270011 -0.000422161 9 1 0.000118338 -0.000017193 -0.000172131 10 1 0.000441433 0.000777125 0.000226533 11 1 0.000218553 0.000325047 -0.000752825 12 1 -0.000105055 0.000809704 0.000254117 13 1 -0.000499228 -0.000341405 0.000250145 14 1 -0.000130707 0.000052799 -0.000171049 15 1 0.000492384 0.000200025 -0.000615407 16 1 -0.000130784 0.000285726 0.000410906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468077 RMS 0.000539004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955681 RMS 0.000328519 Search for a local minimum. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 38 37 39 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00164 0.01042 0.01347 0.02294 Eigenvalues --- 0.02322 0.02999 0.03110 0.03510 0.03550 Eigenvalues --- 0.03918 0.04141 0.05562 0.05673 0.06985 Eigenvalues --- 0.07112 0.08450 0.09256 0.10383 0.11026 Eigenvalues --- 0.11576 0.11923 0.12965 0.14952 0.15965 Eigenvalues --- 0.16948 0.19824 0.24229 0.31181 0.36093 Eigenvalues --- 0.36154 0.36472 0.36526 0.36538 0.36602 Eigenvalues --- 0.36615 0.36641 0.36767 0.40880 0.44528 Eigenvalues --- 0.47475 0.62923 RFO step: Lambda=-1.08772050D-03 EMin= 1.31529368D-05 Quartic linear search produced a step of -0.00667. Iteration 1 RMS(Cart)= 0.10850670 RMS(Int)= 0.01949455 Iteration 2 RMS(Cart)= 0.02136997 RMS(Int)= 0.00168813 Iteration 3 RMS(Cart)= 0.00033454 RMS(Int)= 0.00166338 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00166338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51783 0.00091 0.00001 -0.00175 -0.00297 2.51486 R2 8.56976 0.00011 0.00003 -0.09282 -0.09095 8.47881 R3 2.05631 0.00034 0.00001 -0.00043 -0.00042 2.05588 R4 2.05275 0.00044 0.00003 -0.00209 -0.00206 2.05069 R5 2.84485 0.00076 0.00012 -0.00501 -0.00602 2.83884 R6 2.06025 0.00019 0.00000 0.00015 0.00014 2.06040 R7 2.96846 -0.00054 0.00000 0.00042 -0.00143 2.96702 R8 2.07106 0.00013 0.00000 -0.00081 -0.00080 2.07026 R9 2.07471 0.00059 0.00003 -0.00528 -0.00525 2.06947 R10 2.84359 0.00088 0.00012 -0.00504 -0.00547 2.83812 R11 2.07519 0.00059 0.00003 -0.00447 -0.00444 2.07076 R12 2.07090 0.00012 0.00000 -0.00117 -0.00116 2.06974 R13 2.51782 0.00096 0.00001 -0.00163 -0.00252 2.51531 R14 2.06122 0.00019 0.00000 0.00128 0.00128 2.06249 R15 2.05290 0.00040 0.00003 -0.00211 -0.00208 2.05082 R16 2.05602 0.00038 0.00001 -0.00065 -0.00064 2.05538 A1 0.88348 0.00004 0.00002 -0.01009 -0.01227 0.87121 A2 2.12626 0.00004 -0.00002 0.01380 0.01389 2.14016 A3 2.12780 -0.00019 0.00003 0.00290 0.00259 2.13039 A4 1.82492 0.00038 -0.00005 0.02662 0.02668 1.85160 A5 1.98828 -0.00021 0.00001 -0.03528 -0.03369 1.95460 A6 2.02896 0.00015 -0.00002 -0.01730 -0.01767 2.01129 A7 2.18409 -0.00022 0.00002 0.00386 0.00595 2.19003 A8 2.06858 0.00016 0.00002 0.00087 -0.00014 2.06844 A9 2.03018 0.00006 -0.00005 -0.00451 -0.00560 2.02458 A10 2.02385 -0.00023 -0.00001 -0.00491 -0.01342 2.01043 A11 1.89086 0.00047 -0.00005 -0.00417 -0.00152 1.88934 A12 1.89038 0.00027 0.00004 0.00448 0.00686 1.89724 A13 1.90049 -0.00036 0.00002 -0.01471 -0.01302 1.88747 A14 1.90062 -0.00019 -0.00002 0.00686 0.00982 1.91044 A15 1.84997 0.00007 0.00001 0.01440 0.01342 1.86339 A16 2.02213 -0.00005 -0.00001 -0.00414 -0.01046 2.01166 A17 1.89323 -0.00018 -0.00002 -0.00384 -0.00123 1.89200 A18 1.90709 -0.00043 0.00002 -0.00627 -0.00543 1.90166 A19 1.89362 0.00013 0.00005 0.00740 0.00967 1.90329 A20 1.88924 0.00046 -0.00006 -0.00737 -0.00586 1.88339 A21 1.85110 0.00010 0.00001 0.01635 0.01561 1.86671 A22 2.17752 -0.00023 0.00003 -0.00899 -0.00980 2.16772 A23 2.03430 0.00001 -0.00005 0.00221 0.00255 2.03686 A24 2.07106 0.00022 0.00002 0.00703 0.00746 2.07851 A25 0.93146 0.00023 0.00001 0.06510 0.06189 0.99334 A26 2.03917 0.00032 -0.00002 0.05153 0.05337 2.09254 A27 1.73972 -0.00038 -0.00001 -0.11488 -0.11478 1.62495 A28 2.12944 0.00004 0.00002 0.00969 0.00753 2.13698 A29 2.12516 -0.00029 0.00000 0.00642 0.00801 2.13317 A30 2.02849 0.00025 -0.00002 -0.01648 -0.01628 2.01221 D1 -1.48677 -0.00018 -0.00001 -0.05162 -0.04975 -1.53652 D2 1.68372 -0.00025 -0.00001 -0.06105 -0.06043 1.62329 D3 -0.04297 0.00038 -0.00006 -0.03195 -0.03158 -0.07455 D4 3.12752 0.00030 -0.00005 -0.04139 -0.04226 3.08525 D5 3.11864 -0.00005 -0.00001 0.00545 0.00687 3.12552 D6 0.00594 -0.00012 0.00000 -0.00399 -0.00380 0.00214 D7 0.06383 0.00010 -0.00001 0.09636 0.09819 0.16202 D8 -1.87958 0.00017 -0.00005 0.09855 0.09833 -1.78125 D9 2.20343 -0.00004 0.00000 0.17564 0.17540 2.37882 D10 -2.02098 0.00035 -0.00002 0.09789 0.09944 -1.92153 D11 2.31880 0.00043 -0.00006 0.10007 0.09958 2.41838 D12 0.11862 0.00021 -0.00001 0.17717 0.17665 0.29527 D13 2.02887 0.00001 0.00003 0.12359 0.12465 2.15352 D14 0.08546 0.00008 0.00000 0.12577 0.12479 0.21025 D15 -2.11473 -0.00013 0.00004 0.20287 0.20186 -1.91287 D16 2.04057 -0.00008 -0.00001 -0.10777 -0.10926 1.93131 D17 -0.10150 0.00019 0.00000 -0.08160 -0.08187 -0.18337 D18 -2.10076 -0.00028 -0.00001 -0.09865 -0.10045 -2.20121 D19 -1.12935 -0.00001 -0.00002 -0.09844 -0.09875 -1.22809 D20 3.01177 0.00026 0.00000 -0.07228 -0.07136 2.94041 D21 1.01251 -0.00021 -0.00001 -0.08932 -0.08993 0.92258 D22 0.17357 0.00039 -0.00003 0.26236 0.26133 0.43490 D23 2.30725 0.00038 0.00002 0.26617 0.26574 2.57299 D24 -1.96531 0.00017 0.00004 0.28014 0.28067 -1.68464 D25 2.31056 0.00057 -0.00008 0.24165 0.24004 2.55060 D26 -1.83894 0.00055 -0.00004 0.24546 0.24444 -1.59450 D27 0.17169 0.00034 -0.00002 0.25943 0.25937 0.43106 D28 -1.96290 0.00035 -0.00006 0.25450 0.25415 -1.70875 D29 0.17079 0.00034 -0.00002 0.25831 0.25855 0.42934 D30 2.18141 0.00013 0.00000 0.27228 0.27349 2.45490 D31 -2.13013 0.00006 0.00002 -0.02144 -0.01921 -2.14934 D32 1.03830 -0.00002 0.00002 -0.03233 -0.03118 1.00713 D33 2.01957 0.00024 0.00001 -0.01929 -0.01777 2.00181 D34 -1.09518 0.00015 0.00001 -0.03018 -0.02974 -1.12492 D35 0.01815 -0.00018 0.00000 -0.03849 -0.03809 -0.01994 D36 -3.09661 -0.00027 0.00000 -0.04937 -0.05006 3.13652 D37 1.38050 -0.00030 0.00003 -0.11389 -0.11535 1.26515 D38 -3.13190 0.00021 0.00000 -0.01936 -0.02036 3.13092 D39 0.02529 -0.00019 0.00005 0.00991 0.00990 0.03519 D40 -1.78845 -0.00022 0.00003 -0.10287 -0.10320 -1.89165 D41 -0.01767 0.00029 0.00000 -0.00833 -0.00820 -0.02587 D42 3.13952 -0.00011 0.00004 0.02093 0.02206 -3.12160 Item Value Threshold Converged? Maximum Force 0.000956 0.000015 NO RMS Force 0.000329 0.000010 NO Maximum Displacement 0.423747 0.000060 NO RMS Displacement 0.125121 0.000040 NO Predicted change in Energy=-1.001148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243470 -0.978566 0.267322 2 6 0 -1.419090 -0.184549 -0.411635 3 6 0 -0.793885 1.076547 0.113248 4 6 0 0.756356 1.004852 0.351501 5 6 0 1.485303 -0.015391 -0.475150 6 6 0 2.237100 -0.990028 0.031368 7 1 0 -2.489857 -0.811037 1.313655 8 1 0 -2.675830 -1.871378 -0.172637 9 1 0 -1.176954 -0.444964 -1.442334 10 1 0 -1.274168 1.327034 1.065497 11 1 0 -1.019168 1.894679 -0.578983 12 1 0 1.182698 1.995037 0.155189 13 1 0 0.944120 0.779767 1.406806 14 1 0 1.390755 0.073151 -1.558860 15 1 0 2.743981 -1.718612 -0.593132 16 1 0 2.352109 -1.136406 1.102981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330807 0.000000 3 C 2.519629 1.502248 0.000000 4 C 3.597219 2.594151 1.570080 0.000000 5 C 3.922081 2.910009 2.594849 1.501869 0.000000 6 C 4.486793 3.769984 3.669375 2.504922 1.331043 7 H 1.087927 2.125007 2.807182 3.842016 4.431114 8 H 1.085178 2.117051 3.509090 4.508583 4.566315 9 H 2.084493 1.090315 2.209429 3.009568 2.864890 10 H 2.625342 2.118444 1.095533 2.176377 3.433711 11 H 3.235844 2.123943 1.095114 2.193188 3.151432 12 H 4.538008 3.441103 2.179968 1.095798 2.128548 13 H 3.814563 3.133911 2.186786 1.095257 2.113507 14 H 4.201028 3.045942 2.928379 2.218109 1.091424 15 H 5.114950 4.440435 4.563813 3.501464 2.121121 16 H 4.673605 4.173972 3.971652 2.774192 2.120973 6 7 8 9 10 6 C 0.000000 7 H 4.901063 0.000000 8 H 4.995526 1.835204 0.000000 9 H 3.758279 3.074605 2.427636 0.000000 10 H 4.332112 2.472009 3.705060 3.072238 0.000000 11 H 4.392874 3.614679 4.134348 2.498840 1.758283 12 H 3.168235 4.764845 5.472191 3.751486 2.703900 13 H 2.587625 3.785701 4.756811 3.757196 2.310150 14 H 2.091764 4.908388 4.715922 2.622051 3.944779 15 H 1.085249 5.643810 5.438245 4.209164 5.307780 16 H 1.087662 4.857456 5.239042 4.405793 4.384042 11 12 13 14 15 11 H 0.000000 12 H 2.323207 0.000000 13 H 3.006806 1.760779 0.000000 14 H 3.175823 2.583583 3.081227 0.000000 15 H 5.217026 4.097412 3.671669 2.444231 0.000000 16 H 4.835493 3.474446 2.397178 3.077764 1.835573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258962 -0.936382 0.274631 2 6 0 -1.405150 -0.214253 -0.446883 3 6 0 -0.795309 1.092428 -0.025662 4 6 0 0.744104 1.043910 0.279306 5 6 0 1.500234 -0.053863 -0.412629 6 6 0 2.227309 -0.973737 0.217347 7 1 0 -2.545293 -0.665528 1.288652 8 1 0 -2.677783 -1.868267 -0.091144 9 1 0 -1.124093 -0.575976 -1.436301 10 1 0 -1.311307 1.436605 0.877377 11 1 0 -0.989720 1.837816 -0.804042 12 1 0 1.182205 2.009437 0.002543 13 1 0 0.889487 0.924745 1.358310 14 1 0 1.448495 -0.073441 -1.502650 15 1 0 2.754947 -1.761077 -0.311292 16 1 0 2.299707 -1.012924 1.301889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8265323 2.1169800 1.7455782 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0867263238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.013374 0.007634 -0.001243 Ang= -1.77 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.604982987 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029318 -0.004039243 0.003289352 2 6 0.000194155 -0.000361502 -0.002341119 3 6 0.003080590 -0.001728609 0.003801211 4 6 -0.004079068 -0.002156544 0.000400003 5 6 0.000461584 0.001745293 -0.002238663 6 6 0.000281956 -0.004917581 0.000479841 7 1 -0.001139868 0.003245300 -0.000040368 8 1 0.000057733 -0.000988248 -0.001660097 9 1 -0.000482086 -0.000064180 -0.000286717 10 1 0.000084825 0.002690075 0.000015690 11 1 0.000247469 0.001430006 -0.001764643 12 1 0.000272822 0.002443690 0.000954655 13 1 -0.000246118 0.000419275 0.000688852 14 1 0.000487423 0.000101959 -0.000112528 15 1 0.001089075 0.000436292 -0.002134816 16 1 -0.000339812 0.001744017 0.000949346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917581 RMS 0.001826871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784006 RMS 0.000928301 Search for a local minimum. Step number 40 out of a maximum of 98 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 39 40 DE= -1.51D-03 DEPred=-1.00D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 2.3162D+00 2.8559D+00 Trust test= 1.50D+00 RLast= 9.52D-01 DXMaxT set to 2.32D+00 ITU= 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.00203 0.00084 0.01036 0.01336 0.01902 Eigenvalues --- 0.02296 0.02473 0.03130 0.03348 0.03667 Eigenvalues --- 0.03967 0.04094 0.05267 0.05594 0.06079 Eigenvalues --- 0.06985 0.08066 0.08664 0.10257 0.10754 Eigenvalues --- 0.11628 0.11813 0.12848 0.14796 0.15967 Eigenvalues --- 0.16820 0.19598 0.22944 0.28856 0.36008 Eigenvalues --- 0.36148 0.36452 0.36525 0.36537 0.36580 Eigenvalues --- 0.36609 0.36618 0.36701 0.38934 0.44498 Eigenvalues --- 0.47386 0.61102 Use linear search instead of GDIIS. RFO step: Lambda=-4.51904492D-03 EMin=-2.03105168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11716018 RMS(Int)= 0.02126968 Iteration 2 RMS(Cart)= 0.02339831 RMS(Int)= 0.00200052 Iteration 3 RMS(Cart)= 0.00041779 RMS(Int)= 0.00196670 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00196670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51486 0.00209 0.00000 0.01144 0.01103 2.52589 R2 8.47881 0.00054 0.00000 0.24320 0.24386 8.72267 R3 2.05588 0.00072 0.00000 0.00593 0.00593 2.06182 R4 2.05069 0.00146 0.00000 0.01234 0.01234 2.06303 R5 2.83884 0.00278 0.00000 0.01461 0.01340 2.85224 R6 2.06040 0.00018 0.00000 0.00185 0.00185 2.06224 R7 2.96702 -0.00266 0.00000 -0.05052 -0.05138 2.91564 R8 2.07026 0.00059 0.00000 0.00492 0.00492 2.07518 R9 2.06947 0.00213 0.00000 0.01401 0.01401 2.08347 R10 2.83812 0.00271 0.00000 0.01865 0.01924 2.85736 R11 2.07076 0.00214 0.00000 0.01475 0.01475 2.08551 R12 2.06974 0.00053 0.00000 0.00417 0.00417 2.07390 R13 2.51531 0.00207 0.00000 0.01129 0.01112 2.52643 R14 2.06249 0.00008 0.00000 0.00183 0.00183 2.06433 R15 2.05082 0.00144 0.00000 0.01216 0.01216 2.06298 R16 2.05538 0.00067 0.00000 0.00496 0.00496 2.06035 A1 0.87121 -0.00012 0.00000 -0.08319 -0.08260 0.78861 A2 2.14016 -0.00041 0.00000 -0.02413 -0.02013 2.12003 A3 2.13039 -0.00057 0.00000 -0.00142 -0.00322 2.12717 A4 1.85160 0.00090 0.00000 0.12634 0.12056 1.97217 A5 1.95460 -0.00069 0.00000 0.00325 0.00339 1.95799 A6 2.01129 0.00103 0.00000 0.03047 0.02382 2.03511 A7 2.19003 -0.00042 0.00000 0.00026 0.00289 2.19292 A8 2.06844 -0.00011 0.00000 -0.00871 -0.01011 2.05833 A9 2.02458 0.00053 0.00000 0.00875 0.00735 2.03193 A10 2.01043 -0.00052 0.00000 -0.01257 -0.02052 1.98991 A11 1.88934 0.00113 0.00000 0.04514 0.04722 1.93657 A12 1.89724 0.00046 0.00000 0.01629 0.01874 1.91598 A13 1.88747 -0.00020 0.00000 -0.01239 -0.00972 1.87774 A14 1.91044 -0.00041 0.00000 -0.01632 -0.01434 1.89610 A15 1.86339 -0.00045 0.00000 -0.02067 -0.02233 1.84105 A16 2.01166 -0.00010 0.00000 0.00497 0.00023 2.01189 A17 1.89200 -0.00034 0.00000 -0.02132 -0.01915 1.87285 A18 1.90166 -0.00045 0.00000 -0.01656 -0.01642 1.88525 A19 1.90329 0.00026 0.00000 0.01100 0.01216 1.91544 A20 1.88339 0.00099 0.00000 0.03690 0.03860 1.92199 A21 1.86671 -0.00038 0.00000 -0.01664 -0.01785 1.84886 A22 2.16772 -0.00007 0.00000 -0.01702 -0.01583 2.15189 A23 2.03686 0.00027 0.00000 0.01592 0.01530 2.05216 A24 2.07851 -0.00020 0.00000 0.00123 0.00062 2.07913 A25 0.99334 0.00034 0.00000 -0.00361 -0.00626 0.98708 A26 2.09254 0.00054 0.00000 0.12113 0.12165 2.21419 A27 1.62495 -0.00074 0.00000 -0.05650 -0.05602 1.56893 A28 2.13698 0.00008 0.00000 0.00964 0.00876 2.14574 A29 2.13317 -0.00116 0.00000 -0.03583 -0.03707 2.09610 A30 2.01221 0.00112 0.00000 0.02956 0.02822 2.04043 D1 -1.53652 -0.00054 0.00000 -0.06748 -0.06363 -1.60015 D2 1.62329 -0.00065 0.00000 -0.08807 -0.08531 1.53798 D3 -0.07455 0.00109 0.00000 0.08292 0.08279 0.00823 D4 3.08525 0.00098 0.00000 0.06234 0.06111 -3.13682 D5 3.12552 0.00005 0.00000 -0.02464 -0.02217 3.10335 D6 0.00214 -0.00006 0.00000 -0.04523 -0.04385 -0.04171 D7 0.16202 0.00036 0.00000 0.08840 0.08679 0.24881 D8 -1.78125 0.00039 0.00000 0.13521 0.13427 -1.64697 D9 2.37882 -0.00068 0.00000 0.08835 0.08707 2.46589 D10 -1.92153 0.00160 0.00000 0.20976 0.21219 -1.70934 D11 2.41838 0.00163 0.00000 0.25656 0.25967 2.67806 D12 0.29527 0.00056 0.00000 0.20970 0.21247 0.50773 D13 2.15352 0.00011 0.00000 0.07866 0.07633 2.22985 D14 0.21025 0.00014 0.00000 0.12546 0.12382 0.33407 D15 -1.91287 -0.00093 0.00000 0.07861 0.07661 -1.83626 D16 1.93131 -0.00001 0.00000 -0.01931 -0.01941 1.91189 D17 -0.18337 -0.00025 0.00000 -0.02868 -0.02806 -0.21143 D18 -2.20121 -0.00057 0.00000 -0.03696 -0.03833 -2.23953 D19 -1.22809 0.00009 0.00000 0.00066 0.00181 -1.22628 D20 2.94041 -0.00015 0.00000 -0.00872 -0.00683 2.93358 D21 0.92258 -0.00047 0.00000 -0.01700 -0.01710 0.90548 D22 0.43490 0.00055 0.00000 0.25560 0.25556 0.69046 D23 2.57299 0.00056 0.00000 0.25697 0.25686 2.82985 D24 -1.68464 -0.00032 0.00000 0.21668 0.21763 -1.46701 D25 2.55060 0.00151 0.00000 0.29621 0.29538 2.84598 D26 -1.59450 0.00152 0.00000 0.29758 0.29668 -1.29782 D27 0.43106 0.00064 0.00000 0.25729 0.25745 0.68851 D28 -1.70875 0.00064 0.00000 0.25604 0.25656 -1.45219 D29 0.42934 0.00065 0.00000 0.25741 0.25786 0.68720 D30 2.45490 -0.00023 0.00000 0.21712 0.21862 2.67353 D31 -2.14934 0.00000 0.00000 -0.08060 -0.07864 -2.22797 D32 1.00713 -0.00004 0.00000 -0.09077 -0.08967 0.91746 D33 2.00181 0.00031 0.00000 -0.06466 -0.06307 1.93874 D34 -1.12492 0.00027 0.00000 -0.07484 -0.07410 -1.19901 D35 -0.01994 0.00010 0.00000 -0.07072 -0.07007 -0.09002 D36 3.13652 0.00006 0.00000 -0.08089 -0.08111 3.05541 D37 1.26515 -0.00041 0.00000 -0.10423 -0.10422 1.16093 D38 3.13092 0.00041 0.00000 0.04460 0.04388 -3.10839 D39 0.03519 -0.00067 0.00000 -0.04931 -0.04939 -0.01419 D40 -1.89165 -0.00036 0.00000 -0.09372 -0.09291 -1.98456 D41 -0.02587 0.00045 0.00000 0.05511 0.05519 0.02931 D42 -3.12160 -0.00062 0.00000 -0.03880 -0.03808 3.12350 Item Value Threshold Converged? Maximum Force 0.002784 0.000015 NO RMS Force 0.000928 0.000010 NO Maximum Displacement 0.445145 0.000060 NO RMS Displacement 0.135628 0.000040 NO Predicted change in Energy=-4.669169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305250 -0.951090 0.337345 2 6 0 -1.417707 -0.244641 -0.369626 3 6 0 -0.779183 1.052145 0.064817 4 6 0 0.719984 0.929678 0.408353 5 6 0 1.519502 0.026489 -0.503413 6 6 0 2.293704 -0.967724 -0.056727 7 1 0 -2.647844 -0.617058 1.317895 8 1 0 -2.755680 -1.866020 -0.052333 9 1 0 -1.118577 -0.630080 -1.345781 10 1 0 -1.288744 1.465136 0.945552 11 1 0 -0.898503 1.810285 -0.726732 12 1 0 1.145076 1.947975 0.390750 13 1 0 0.803176 0.586430 1.447431 14 1 0 1.455232 0.208333 -1.578646 15 1 0 2.892070 -1.597216 -0.718143 16 1 0 2.382744 -1.152507 1.014092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336642 0.000000 3 C 2.533003 1.509340 0.000000 4 C 3.562917 2.560078 1.542893 0.000000 5 C 4.036244 2.952728 2.580467 1.512050 0.000000 6 C 4.615836 3.794117 3.679304 2.508591 1.336928 7 H 1.091067 2.121241 2.801489 3.816010 4.593266 8 H 1.091710 2.125963 3.526464 4.484239 4.697047 9 H 2.084264 1.091293 2.221454 2.981634 2.846072 10 H 2.690976 2.160940 1.098138 2.147158 3.472095 11 H 3.276643 2.149376 1.102526 2.164114 3.013062 12 H 4.506904 3.457396 2.147444 1.103603 2.152168 13 H 3.641232 2.987423 2.152295 1.097462 2.152312 14 H 4.376815 3.149713 2.899242 2.238101 1.092394 15 H 5.342628 4.530463 4.594589 3.517406 2.136931 16 H 4.740870 4.145157 3.969812 2.732616 2.106666 6 7 8 9 10 6 C 0.000000 7 H 5.141153 0.000000 8 H 5.128668 1.857164 0.000000 9 H 3.663239 3.071482 2.425008 0.000000 10 H 4.444919 2.514225 3.774159 3.109517 0.000000 11 H 4.284440 3.623906 4.173624 2.527258 1.751557 12 H 3.165578 4.671749 5.473461 3.845260 2.542522 13 H 2.626702 3.657144 4.574851 3.602092 2.323819 14 H 2.098186 5.089839 4.936027 2.716920 3.934531 15 H 1.091684 5.983044 5.693210 4.173077 5.442893 16 H 1.090288 5.068119 5.296203 4.254549 4.509610 11 12 13 14 15 11 H 0.000000 12 H 2.333225 0.000000 13 H 3.020020 1.757064 0.000000 14 H 2.971881 2.645954 3.118538 0.000000 15 H 5.097017 4.104876 3.717728 2.462717 0.000000 16 H 4.751336 3.396081 2.388875 3.071556 1.859521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333028 -0.891278 0.281523 2 6 0 -1.393745 -0.269975 -0.438436 3 6 0 -0.777590 1.068723 -0.112322 4 6 0 0.693336 0.987896 0.346328 5 6 0 1.547536 -0.013388 -0.398029 6 6 0 2.281931 -0.948978 0.212475 7 1 0 -2.740205 -0.447063 1.191088 8 1 0 -2.761927 -1.845336 -0.030967 9 1 0 -1.030596 -0.764789 -1.340767 10 1 0 -1.343869 1.579751 0.677669 11 1 0 -0.836523 1.730751 -0.991987 12 1 0 1.125846 1.997801 0.241599 13 1 0 0.702063 0.766428 1.421176 14 1 0 1.559040 0.043606 -1.488875 15 1 0 2.920104 -1.649784 -0.329171 16 1 0 2.295423 -1.009377 1.301004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0966661 2.0380166 1.7152319 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5445402076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.006576 0.009139 -0.001467 Ang= 1.30 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.607288805 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321510 0.003040153 -0.001337154 2 6 -0.004375844 -0.001507927 0.002569767 3 6 -0.003645480 0.001624274 -0.003309048 4 6 0.004247150 0.002337032 0.000191408 5 6 0.002234187 -0.002023833 0.004600527 6 6 0.001013237 0.003124691 -0.000986333 7 1 0.000251743 -0.000914548 -0.001343985 8 1 0.002782574 0.001878957 0.002010064 9 1 0.000993988 0.001385512 0.000670978 10 1 -0.001764468 -0.001862323 -0.001021091 11 1 -0.000721360 -0.003369087 -0.001056282 12 1 0.000573963 -0.002015940 -0.000078676 13 1 0.002891379 -0.002932064 -0.001744113 14 1 -0.000562189 0.001453548 0.001041591 15 1 -0.002785257 0.001832492 0.001519330 16 1 0.000187889 -0.002050938 -0.001726980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600527 RMS 0.002159192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142418 RMS 0.001644692 Search for a local minimum. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 DE= -2.31D-03 DEPred=-4.67D-03 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.01D+00 DXMaxT set to 2.32D+00 ITU= 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00206 0.01025 0.01283 0.02208 Eigenvalues --- 0.02310 0.02582 0.02968 0.03400 0.03522 Eigenvalues --- 0.03932 0.04220 0.05486 0.05713 0.06604 Eigenvalues --- 0.07203 0.08194 0.08935 0.10112 0.10754 Eigenvalues --- 0.11797 0.12220 0.12937 0.14582 0.15975 Eigenvalues --- 0.16896 0.19639 0.26215 0.33358 0.36018 Eigenvalues --- 0.36149 0.36495 0.36526 0.36553 0.36607 Eigenvalues --- 0.36620 0.36698 0.36722 0.41673 0.44625 Eigenvalues --- 0.47459 0.65127 RFO step: Lambda=-1.96229450D-03 EMin= 8.65285957D-04 Quartic linear search produced a step of 0.12506. Iteration 1 RMS(Cart)= 0.08408284 RMS(Int)= 0.00333819 Iteration 2 RMS(Cart)= 0.00403156 RMS(Int)= 0.00092751 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00092750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 -0.00404 0.00138 -0.00445 -0.00349 2.52240 R2 8.72267 0.00094 0.03050 -0.07858 -0.04734 8.67533 R3 2.06182 -0.00157 0.00074 -0.00264 -0.00190 2.05992 R4 2.06303 -0.00344 0.00154 -0.00479 -0.00324 2.05979 R5 2.85224 -0.00407 0.00168 -0.00464 -0.00342 2.84882 R6 2.06224 -0.00082 0.00023 -0.00252 -0.00229 2.05995 R7 2.91564 0.00714 -0.00643 0.00486 -0.00237 2.91328 R8 2.07518 -0.00070 0.00062 -0.00042 0.00020 2.07538 R9 2.08347 -0.00148 0.00175 -0.00024 0.00151 2.08498 R10 2.85736 -0.00413 0.00241 -0.00592 -0.00374 2.85362 R11 2.08551 -0.00164 0.00184 -0.00018 0.00167 2.08717 R12 2.07390 -0.00051 0.00052 -0.00028 0.00025 2.07415 R13 2.52643 -0.00415 0.00139 -0.00373 -0.00278 2.52365 R14 2.06433 -0.00075 0.00023 -0.00204 -0.00182 2.06251 R15 2.06298 -0.00350 0.00152 -0.00488 -0.00336 2.05963 R16 2.06035 -0.00133 0.00062 -0.00256 -0.00194 2.05841 A1 0.78861 -0.00021 -0.01033 -0.00114 -0.01209 0.77652 A2 2.12003 0.00105 -0.00252 0.00364 0.00201 2.12203 A3 2.12717 -0.00098 -0.00040 -0.00550 -0.00667 2.12050 A4 1.97217 0.00055 0.01508 0.01653 0.03071 2.00288 A5 1.95799 -0.00104 0.00042 -0.03922 -0.03806 1.91993 A6 2.03511 -0.00003 0.00298 0.00315 0.00530 2.04041 A7 2.19292 0.00078 0.00036 0.00115 0.00348 2.19640 A8 2.05833 0.00127 -0.00126 0.00512 0.00280 2.06113 A9 2.03193 -0.00205 0.00092 -0.00631 -0.00646 2.02547 A10 1.98991 0.00082 -0.00257 -0.01523 -0.02233 1.96758 A11 1.93657 -0.00266 0.00591 -0.00357 0.00400 1.94056 A12 1.91598 -0.00141 0.00234 -0.00465 -0.00127 1.91471 A13 1.87774 0.00177 -0.00122 0.01010 0.01013 1.88787 A14 1.89610 0.00082 -0.00179 0.00751 0.00703 1.90312 A15 1.84105 0.00076 -0.00279 0.00807 0.00456 1.84562 A16 2.01189 -0.00012 0.00003 -0.01599 -0.01878 1.99311 A17 1.87285 0.00132 -0.00240 0.00947 0.00843 1.88127 A18 1.88525 0.00236 -0.00205 0.01175 0.00983 1.89508 A19 1.91544 -0.00107 0.00152 0.00298 0.00562 1.92107 A20 1.92199 -0.00259 0.00483 -0.01128 -0.00582 1.91616 A21 1.84886 0.00026 -0.00223 0.00534 0.00262 1.85148 A22 2.15189 0.00085 -0.00198 0.00598 0.00298 2.15487 A23 2.05216 -0.00211 0.00191 -0.00885 -0.00644 2.04571 A24 2.07913 0.00126 0.00008 0.00289 0.00346 2.08259 A25 0.98708 -0.00038 -0.00078 0.03953 0.03613 1.02321 A26 2.21419 -0.00074 0.01521 0.01671 0.03302 2.24720 A27 1.56893 0.00063 -0.00701 -0.06495 -0.07137 1.49755 A28 2.14574 -0.00008 0.00110 -0.00161 -0.00085 2.14489 A29 2.09610 0.00070 -0.00464 -0.00005 -0.00486 2.09124 A30 2.04043 -0.00058 0.00353 0.00259 0.00613 2.04656 D1 -1.60015 0.00006 -0.00796 -0.01795 -0.02454 -1.62469 D2 1.53798 -0.00022 -0.01067 -0.03212 -0.04203 1.49594 D3 0.00823 -0.00025 0.01035 0.00303 0.01357 0.02181 D4 -3.13682 -0.00052 0.00764 -0.01114 -0.00392 -3.14075 D5 3.10335 0.00082 -0.00277 0.03761 0.03559 3.13894 D6 -0.04171 0.00054 -0.00548 0.02343 0.01810 -0.02362 D7 0.24881 0.00095 0.01085 0.06986 0.08090 0.32971 D8 -1.64697 0.00094 0.01679 0.05694 0.07363 -1.57334 D9 2.46589 0.00153 0.01089 0.10383 0.11454 2.58043 D10 -1.70934 -0.00002 0.02654 0.07966 0.10686 -1.60248 D11 2.67806 -0.00004 0.03248 0.06675 0.09960 2.77765 D12 0.50773 0.00055 0.02657 0.11363 0.14051 0.64824 D13 2.22985 0.00051 0.00955 0.09764 0.10717 2.33702 D14 0.33407 0.00049 0.01549 0.08472 0.09990 0.43396 D15 -1.83626 0.00108 0.00958 0.13160 0.14081 -1.69545 D16 1.91189 -0.00003 -0.00243 -0.06383 -0.06663 1.84527 D17 -0.21143 -0.00093 -0.00351 -0.06333 -0.06676 -0.27819 D18 -2.23953 0.00056 -0.00479 -0.06828 -0.07394 -2.31348 D19 -1.22628 0.00024 0.00023 -0.04986 -0.04946 -1.27574 D20 2.93358 -0.00066 -0.00085 -0.04937 -0.04960 2.88398 D21 0.90548 0.00082 -0.00214 -0.05432 -0.05678 0.84870 D22 0.69046 0.00067 0.03196 0.12588 0.15693 0.84739 D23 2.82985 0.00020 0.03212 0.12619 0.15791 2.98776 D24 -1.46701 0.00230 0.02722 0.14273 0.17007 -1.29694 D25 2.84598 -0.00088 0.03694 0.11852 0.15444 3.00042 D26 -1.29782 -0.00134 0.03710 0.11883 0.15542 -1.14239 D27 0.68851 0.00075 0.03220 0.13537 0.16759 0.85610 D28 -1.45219 0.00131 0.03209 0.13677 0.16860 -1.28359 D29 0.68720 0.00084 0.03225 0.13708 0.16957 0.85678 D30 2.67353 0.00294 0.02734 0.15362 0.18174 2.85526 D31 -2.22797 0.00041 -0.00983 0.02131 0.01293 -2.21504 D32 0.91746 0.00034 -0.01121 0.01409 0.00364 0.92110 D33 1.93874 -0.00041 -0.00789 0.01788 0.01087 1.94961 D34 -1.19901 -0.00048 -0.00927 0.01067 0.00158 -1.19743 D35 -0.09002 0.00140 -0.00876 0.01621 0.00780 -0.08221 D36 3.05541 0.00134 -0.01014 0.00899 -0.00149 3.05392 D37 1.16093 0.00035 -0.01303 -0.06663 -0.08039 1.08054 D38 -3.10839 -0.00072 0.00549 -0.02885 -0.02418 -3.13256 D39 -0.01419 0.00040 -0.00618 -0.00492 -0.01121 -0.02540 D40 -1.98456 0.00040 -0.01162 -0.05933 -0.07093 -2.05549 D41 0.02931 -0.00066 0.00690 -0.02156 -0.01472 0.01460 D42 3.12350 0.00046 -0.00476 0.00237 -0.00175 3.12175 Item Value Threshold Converged? Maximum Force 0.007142 0.000015 NO RMS Force 0.001645 0.000010 NO Maximum Displacement 0.271360 0.000060 NO RMS Displacement 0.084246 0.000040 NO Predicted change in Energy=-1.291641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291322 -0.936177 0.388683 2 6 0 -1.408660 -0.262693 -0.352269 3 6 0 -0.774727 1.055912 0.011125 4 6 0 0.698261 0.910125 0.442065 5 6 0 1.538167 0.077034 -0.496463 6 6 0 2.273417 -0.964476 -0.098827 7 1 0 -2.645901 -0.551054 1.344818 8 1 0 -2.707888 -1.886407 0.054588 9 1 0 -1.093574 -0.700432 -1.299571 10 1 0 -1.322588 1.548640 0.825500 11 1 0 -0.831783 1.745493 -0.848262 12 1 0 1.125140 1.924687 0.533319 13 1 0 0.726487 0.476594 1.450014 14 1 0 1.527904 0.351931 -1.552660 15 1 0 2.882838 -1.554504 -0.783203 16 1 0 2.304229 -1.234540 0.955977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334797 0.000000 3 C 2.532000 1.507529 0.000000 4 C 3.514156 2.538816 1.541641 0.000000 5 C 4.058949 2.969848 2.562289 1.510071 0.000000 6 C 4.590785 3.756917 3.658585 2.507551 1.335459 7 H 1.090064 2.119911 2.803991 3.759446 4.614243 8 H 1.089993 2.118956 3.520830 4.424092 4.710387 9 H 2.083357 1.090081 2.214572 2.972854 2.859282 10 H 2.702511 2.162284 1.098244 2.153731 3.478093 11 H 3.294183 2.147465 1.103324 2.168828 2.919620 12 H 4.458438 3.462519 2.153358 1.104485 2.155194 13 H 3.497072 2.890263 2.158623 1.097592 2.146449 14 H 4.473760 3.231425 2.871084 2.231326 1.091433 15 H 5.341122 4.502381 4.563224 3.513980 2.133607 16 H 4.640036 4.054817 3.952074 2.728155 2.101585 6 7 8 9 10 6 C 0.000000 7 H 5.143415 0.000000 8 H 5.068224 1.857877 0.000000 9 H 3.584429 3.069988 2.417911 0.000000 10 H 4.483457 2.535658 3.783241 3.102692 0.000000 11 H 4.189016 3.657151 4.186360 2.500953 1.755312 12 H 3.172603 4.583511 5.426392 3.895308 2.493623 13 H 2.620799 3.527057 4.396126 3.501175 2.395414 14 H 2.098178 5.160563 5.053251 2.836136 3.900393 15 H 1.089907 6.008523 5.662886 4.099747 5.468368 16 H 1.089263 5.012199 5.134078 4.113129 4.573502 11 12 13 14 15 11 H 0.000000 12 H 2.402170 0.000000 13 H 3.052930 1.759610 0.000000 14 H 2.829544 2.643310 3.110284 0.000000 15 H 4.969167 4.114304 3.709781 2.462195 0.000000 16 H 4.687265 3.398471 2.379354 3.068034 1.860621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328932 -0.879093 0.270851 2 6 0 -1.379724 -0.277196 -0.449154 3 6 0 -0.765841 1.067335 -0.152458 4 6 0 0.663602 0.957596 0.414382 5 6 0 1.571938 0.041343 -0.370297 6 6 0 2.260221 -0.961769 0.180597 7 1 0 -2.759710 -0.408515 1.154721 8 1 0 -2.725052 -1.854612 -0.011173 9 1 0 -0.989572 -0.799288 -1.322925 10 1 0 -1.376050 1.632745 0.564547 11 1 0 -0.742656 1.676755 -1.071911 12 1 0 1.091305 1.975265 0.450555 13 1 0 0.601615 0.616644 1.455832 14 1 0 1.654339 0.219915 -1.443865 15 1 0 2.919728 -1.612503 -0.393419 16 1 0 2.198461 -1.135702 1.254109 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1255336 2.0539894 1.7325980 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0626222492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.011653 0.005483 -0.000122 Ang= -1.48 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.608830866 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924416 0.001939692 -0.000833224 2 6 -0.003694755 -0.000524217 0.001073178 3 6 -0.003029239 0.001573523 -0.002677832 4 6 0.004332248 0.003285780 0.000302473 5 6 0.001822650 -0.001445607 0.003711532 6 6 0.000481951 0.002677344 -0.000263171 7 1 -0.000135406 -0.000840385 -0.000771599 8 1 0.001225270 0.001470316 0.001750099 9 1 0.001083605 0.000582718 0.000078121 10 1 -0.001109579 -0.002058078 -0.000415729 11 1 0.000203728 -0.002739825 0.000306522 12 1 -0.000020309 -0.002097232 -0.000980800 13 1 0.001360548 -0.001701766 -0.001308348 14 1 -0.000627619 0.001111067 0.000160695 15 1 -0.001526686 0.001383031 0.001241964 16 1 0.000558008 -0.002616360 -0.001373881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332248 RMS 0.001748076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004755337 RMS 0.001146309 Search for a local minimum. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 42 DE= -1.54D-03 DEPred=-1.29D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 3.8954D+00 1.9106D+00 Trust test= 1.19D+00 RLast= 6.37D-01 DXMaxT set to 2.32D+00 ITU= 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00179 0.01045 0.01284 0.02241 Eigenvalues --- 0.02284 0.02460 0.02973 0.03432 0.03538 Eigenvalues --- 0.03948 0.04333 0.05441 0.05675 0.05918 Eigenvalues --- 0.07087 0.08417 0.08468 0.09968 0.10601 Eigenvalues --- 0.11616 0.11948 0.12880 0.14529 0.15921 Eigenvalues --- 0.16196 0.19425 0.23184 0.29884 0.36110 Eigenvalues --- 0.36183 0.36431 0.36525 0.36527 0.36593 Eigenvalues --- 0.36616 0.36647 0.36754 0.39702 0.44719 Eigenvalues --- 0.47421 0.61453 RFO step: Lambda=-1.21860537D-03 EMin= 1.47561232D-03 Quartic linear search produced a step of 0.70696. Iteration 1 RMS(Cart)= 0.07622247 RMS(Int)= 0.00344895 Iteration 2 RMS(Cart)= 0.00448695 RMS(Int)= 0.00106953 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00106952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52240 -0.00227 -0.00246 -0.00172 -0.00372 2.51868 R2 8.67533 0.00161 -0.03347 0.25578 0.22229 8.89762 R3 2.05992 -0.00093 -0.00134 -0.00223 -0.00357 2.05635 R4 2.05979 -0.00228 -0.00229 -0.00510 -0.00740 2.05239 R5 2.84882 -0.00252 -0.00242 -0.00219 -0.00510 2.84371 R6 2.05995 0.00001 -0.00162 0.00052 -0.00109 2.05886 R7 2.91328 0.00476 -0.00167 0.02277 0.02064 2.93392 R8 2.07538 -0.00068 0.00014 -0.00152 -0.00138 2.07400 R9 2.08498 -0.00196 0.00107 -0.00396 -0.00289 2.08209 R10 2.85362 -0.00295 -0.00264 -0.00535 -0.00721 2.84641 R11 2.08717 -0.00202 0.00118 -0.00416 -0.00298 2.08419 R12 2.07415 -0.00049 0.00017 -0.00076 -0.00058 2.07356 R13 2.52365 -0.00244 -0.00196 -0.00154 -0.00369 2.51996 R14 2.06251 0.00013 -0.00128 0.00095 -0.00034 2.06217 R15 2.05963 -0.00238 -0.00237 -0.00545 -0.00783 2.05180 R16 2.05841 -0.00067 -0.00137 -0.00135 -0.00272 2.05569 A1 0.77652 -0.00015 -0.00855 -0.04449 -0.05306 0.72346 A2 2.12203 0.00095 0.00142 0.00837 0.01115 2.13318 A3 2.12050 -0.00046 -0.00472 0.00223 -0.00410 2.11641 A4 2.00288 0.00047 0.02171 0.02437 0.04468 2.04756 A5 1.91993 -0.00029 -0.02691 0.01043 -0.01485 1.90507 A6 2.04041 -0.00049 0.00374 -0.01039 -0.00681 2.03360 A7 2.19640 0.00073 0.00246 -0.00903 -0.00380 2.19260 A8 2.06113 0.00076 0.00198 0.01060 0.01113 2.07226 A9 2.02547 -0.00150 -0.00456 -0.00162 -0.00769 2.01778 A10 1.96758 0.00096 -0.01579 0.02510 0.00471 1.97229 A11 1.94056 -0.00204 0.00283 -0.02421 -0.02016 1.92040 A12 1.91471 -0.00073 -0.00090 -0.01235 -0.01180 1.90291 A13 1.88787 0.00113 0.00716 0.01421 0.02303 1.91089 A14 1.90312 -0.00015 0.00497 -0.01636 -0.01045 1.89267 A15 1.84562 0.00087 0.00322 0.01304 0.01553 1.86114 A16 1.99311 0.00004 -0.01328 0.01227 -0.00225 1.99086 A17 1.88127 0.00101 0.00596 -0.00091 0.00622 1.88749 A18 1.89508 0.00077 0.00695 0.00813 0.01442 1.90950 A19 1.92107 -0.00078 0.00398 -0.01608 -0.01184 1.90923 A20 1.91616 -0.00143 -0.00412 -0.01275 -0.01631 1.89985 A21 1.85148 0.00048 0.00185 0.00975 0.01118 1.86266 A22 2.15487 0.00071 0.00210 0.01598 0.01658 2.17144 A23 2.04571 -0.00166 -0.00455 -0.01559 -0.01940 2.02631 A24 2.08259 0.00094 0.00245 -0.00035 0.00283 2.08542 A25 1.02321 -0.00012 0.02554 -0.03600 -0.01363 1.00959 A26 2.24720 -0.00038 0.02334 0.01444 0.03837 2.28558 A27 1.49755 0.00074 -0.05046 0.02085 -0.02699 1.47056 A28 2.14489 -0.00011 -0.00060 -0.00834 -0.00792 2.13697 A29 2.09124 0.00113 -0.00343 0.02407 0.01921 2.11046 A30 2.04656 -0.00099 0.00434 -0.01516 -0.01081 2.03575 D1 -1.62469 0.00025 -0.01735 0.00028 -0.01488 -1.63956 D2 1.49594 -0.00010 -0.02972 -0.00283 -0.03101 1.46494 D3 0.02181 -0.00005 0.00960 0.00530 0.01544 0.03724 D4 -3.14075 -0.00040 -0.00277 0.00219 -0.00069 -3.14144 D5 3.13894 0.00033 0.02516 0.01582 0.04167 -3.10258 D6 -0.02362 -0.00002 0.01279 0.01271 0.02554 0.00192 D7 0.32971 0.00072 0.05719 0.02240 0.07948 0.40919 D8 -1.57334 0.00081 0.05205 0.06184 0.11400 -1.45934 D9 2.58043 0.00164 0.08097 0.05750 0.13812 2.71855 D10 -1.60248 -0.00020 0.07555 0.03750 0.11329 -1.48919 D11 2.77765 -0.00011 0.07041 0.07694 0.14781 2.92546 D12 0.64824 0.00072 0.09933 0.07260 0.17192 0.82016 D13 2.33702 0.00035 0.07576 0.01890 0.09480 2.43182 D14 0.43396 0.00044 0.07062 0.05834 0.12932 0.56329 D15 -1.69545 0.00128 0.09955 0.05400 0.15344 -1.54201 D16 1.84527 0.00009 -0.04710 0.05403 0.00707 1.85234 D17 -0.27819 -0.00056 -0.04720 0.03536 -0.01131 -0.28950 D18 -2.31348 0.00004 -0.05227 0.04134 -0.01143 -2.32490 D19 -1.27574 0.00041 -0.03497 0.05695 0.02256 -1.25318 D20 2.88398 -0.00025 -0.03507 0.03829 0.00417 2.88816 D21 0.84870 0.00036 -0.04014 0.04427 0.00406 0.85276 D22 0.84739 0.00019 0.11094 0.00487 0.11554 0.96293 D23 2.98776 -0.00004 0.11163 -0.00824 0.10343 3.09119 D24 -1.29694 0.00144 0.12023 0.00680 0.12743 -1.16951 D25 3.00042 -0.00096 0.10919 0.00102 0.10964 3.11006 D26 -1.14239 -0.00119 0.10988 -0.01209 0.09753 -1.04487 D27 0.85610 0.00028 0.11848 0.00295 0.12153 0.97762 D28 -1.28359 0.00057 0.11919 0.01542 0.13477 -1.14882 D29 0.85678 0.00035 0.11988 0.00231 0.12266 0.97943 D30 2.85526 0.00182 0.12848 0.01735 0.14666 3.00192 D31 -2.21504 0.00093 0.00914 -0.01642 -0.00546 -2.22050 D32 0.92110 0.00072 0.00257 -0.00938 -0.00548 0.91562 D33 1.94961 0.00017 0.00769 -0.01180 -0.00318 1.94643 D34 -1.19743 -0.00004 0.00112 -0.00476 -0.00319 -1.20063 D35 -0.08221 0.00088 0.00552 -0.00678 -0.00056 -0.08278 D36 3.05392 0.00067 -0.00105 0.00026 -0.00058 3.05335 D37 1.08054 0.00022 -0.05683 0.00360 -0.05294 1.02760 D38 -3.13256 -0.00026 -0.01709 0.00979 -0.00795 -3.14051 D39 -0.02540 0.00031 -0.00792 0.02963 0.02240 -0.00300 D40 -2.05549 0.00044 -0.05015 -0.00354 -0.05286 -2.10835 D41 0.01460 -0.00004 -0.01040 0.00265 -0.00787 0.00672 D42 3.12175 0.00053 -0.00124 0.02249 0.02248 -3.13895 Item Value Threshold Converged? Maximum Force 0.004755 0.000015 NO RMS Force 0.001146 0.000010 NO Maximum Displacement 0.203160 0.000060 NO RMS Displacement 0.077606 0.000040 NO Predicted change in Energy=-1.244674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352675 -0.892510 0.419457 2 6 0 -1.429811 -0.288235 -0.328614 3 6 0 -0.775003 1.030430 -0.017391 4 6 0 0.692476 0.879867 0.466640 5 6 0 1.576633 0.113576 -0.481973 6 6 0 2.322722 -0.935957 -0.135468 7 1 0 -2.743120 -0.446361 1.331940 8 1 0 -2.753140 -1.863998 0.144852 9 1 0 -1.079010 -0.786724 -1.231642 10 1 0 -1.357141 1.569537 0.740905 11 1 0 -0.780555 1.657018 -0.923650 12 1 0 1.108740 1.889560 0.620426 13 1 0 0.704677 0.381105 1.443941 14 1 0 1.583818 0.459438 -1.516945 15 1 0 2.950101 -1.464738 -0.846575 16 1 0 2.331288 -1.301874 0.888933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332831 0.000000 3 C 2.525388 1.504829 0.000000 4 C 3.523705 2.549705 1.552562 0.000000 5 C 4.155028 3.037052 2.566447 1.506255 0.000000 6 C 4.708415 3.812920 3.671038 2.513455 1.333505 7 H 1.088174 2.123022 2.806259 3.782981 4.718483 8 H 1.086079 2.111492 3.509567 4.416403 4.801109 9 H 2.087951 1.089501 2.206552 2.966455 2.902583 10 H 2.675088 2.144870 1.097513 2.179861 3.496038 11 H 3.282620 2.135324 1.101794 2.169491 2.851952 12 H 4.445413 3.476738 2.166426 1.102908 2.142038 13 H 3.466853 2.854122 2.178662 1.097283 2.130968 14 H 4.590577 3.324621 2.852845 2.214917 1.091256 15 H 5.481762 4.564655 4.559584 3.509783 2.123775 16 H 4.725198 4.081146 3.988747 2.761165 2.110068 6 7 8 9 10 6 C 0.000000 7 H 5.296768 0.000000 8 H 5.167612 1.849047 0.000000 9 H 3.577101 3.075234 2.420323 0.000000 10 H 4.537282 2.516764 3.754098 3.085493 0.000000 11 H 4.120083 3.655619 4.174966 2.481091 1.763760 12 H 3.166809 4.560658 5.406430 3.921595 2.489477 13 H 2.616726 3.547471 4.322571 3.421128 2.481476 14 H 2.097996 5.259183 5.193181 2.953807 3.870329 15 H 1.085765 6.180273 5.802524 4.103866 5.502658 16 H 1.087826 5.165053 5.169240 4.048747 4.676689 11 12 13 14 15 11 H 0.000000 12 H 2.451058 0.000000 13 H 3.072354 1.765469 0.000000 14 H 2.715963 2.615206 3.089639 0.000000 15 H 4.865090 4.098051 3.700747 2.453279 0.000000 16 H 4.660909 3.428115 2.405476 3.073952 1.849714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396566 -0.832025 0.260898 2 6 0 -1.398995 -0.298369 -0.443730 3 6 0 -0.759471 1.038758 -0.183712 4 6 0 0.653312 0.922725 0.449556 5 6 0 1.613434 0.073913 -0.341952 6 6 0 2.309427 -0.945941 0.161761 7 1 0 -2.866014 -0.307724 1.090868 8 1 0 -2.781843 -1.821389 0.032232 9 1 0 -0.970591 -0.873814 -1.263697 10 1 0 -1.403870 1.643479 0.467133 11 1 0 -0.670727 1.585777 -1.135995 12 1 0 1.066289 1.939770 0.556678 13 1 0 0.566115 0.509093 1.462145 14 1 0 1.723400 0.330189 -1.396973 15 1 0 2.994512 -1.536572 -0.438821 16 1 0 2.215879 -1.223178 1.209499 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3972999 1.9759512 1.6931972 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5088665510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002542 0.003613 0.000605 Ang= -0.51 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610046382 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530847 0.000084834 -0.000366866 2 6 0.000503100 -0.000259359 0.000602484 3 6 0.000402698 0.000248931 -0.002163015 4 6 0.000044325 0.001017356 0.001112207 5 6 -0.000641419 0.000302169 0.000501360 6 6 -0.000640648 0.000620868 0.000101561 7 1 0.000242230 0.000443791 0.000266194 8 1 -0.001003049 -0.000312825 0.000127752 9 1 0.000610939 -0.000878531 0.000086744 10 1 0.001298541 -0.000221944 0.000472874 11 1 0.000025658 -0.000132886 0.000978786 12 1 -0.001006934 -0.000922887 -0.000509236 13 1 -0.000679302 0.000445649 0.000006509 14 1 0.000655231 0.000332680 -0.000566842 15 1 0.000527336 0.000174641 -0.000677481 16 1 0.000192141 -0.000942489 0.000026970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163015 RMS 0.000656992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892613 RMS 0.000470494 Search for a local minimum. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 42 43 DE= -1.22D-03 DEPred=-1.24D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 3.8954D+00 1.7900D+00 Trust test= 9.77D-01 RLast= 5.97D-01 DXMaxT set to 2.32D+00 ITU= 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00197 0.01025 0.01203 0.02223 Eigenvalues --- 0.02251 0.02389 0.02881 0.03387 0.03509 Eigenvalues --- 0.03960 0.04348 0.05415 0.05614 0.06358 Eigenvalues --- 0.07084 0.08453 0.08600 0.10005 0.10377 Eigenvalues --- 0.11674 0.12047 0.12979 0.14343 0.15949 Eigenvalues --- 0.16350 0.19459 0.25017 0.29994 0.36091 Eigenvalues --- 0.36169 0.36494 0.36525 0.36559 0.36609 Eigenvalues --- 0.36628 0.36688 0.37088 0.39481 0.44981 Eigenvalues --- 0.47515 0.61578 RFO step: Lambda=-7.48842209D-04 EMin= 1.27178115D-03 Quartic linear search produced a step of 0.35080. Iteration 1 RMS(Cart)= 0.08445360 RMS(Int)= 0.00324333 Iteration 2 RMS(Cart)= 0.00390004 RMS(Int)= 0.00104070 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00104069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51868 0.00057 -0.00130 0.00179 0.00150 2.52019 R2 8.89762 0.00030 0.07798 0.13322 0.21051 9.10813 R3 2.05635 0.00032 -0.00125 0.00171 0.00045 2.05681 R4 2.05239 0.00062 -0.00260 0.00353 0.00093 2.05332 R5 2.84371 0.00040 -0.00179 0.00215 0.00005 2.84377 R6 2.05886 0.00053 -0.00038 0.00153 0.00114 2.06000 R7 2.93392 -0.00189 0.00724 -0.01867 -0.01142 2.92250 R8 2.07400 -0.00047 -0.00048 -0.00080 -0.00128 2.07272 R9 2.08209 -0.00088 -0.00101 0.00059 -0.00043 2.08166 R10 2.84641 0.00018 -0.00253 0.00357 0.00240 2.84881 R11 2.08419 -0.00130 -0.00105 -0.00071 -0.00175 2.08244 R12 2.07356 -0.00021 -0.00020 -0.00001 -0.00022 2.07335 R13 2.51996 -0.00004 -0.00130 0.00148 0.00043 2.52039 R14 2.06217 0.00065 -0.00012 0.00195 0.00184 2.06401 R15 2.05180 0.00066 -0.00275 0.00353 0.00079 2.05259 R16 2.05569 0.00034 -0.00095 0.00169 0.00073 2.05643 A1 0.72346 -0.00058 -0.01861 -0.04526 -0.06283 0.66063 A2 2.13318 0.00002 0.00391 -0.00266 0.00324 2.13642 A3 2.11641 0.00023 -0.00144 -0.00091 -0.00324 2.11316 A4 2.04756 -0.00006 0.01567 0.03221 0.04513 2.09269 A5 1.90507 0.00063 -0.00521 0.01376 0.00915 1.91422 A6 2.03360 -0.00025 -0.00239 0.00359 -0.00004 2.03355 A7 2.19260 0.00028 -0.00133 -0.00119 0.00019 2.19279 A8 2.07226 -0.00045 0.00390 -0.00225 0.00030 2.07256 A9 2.01778 0.00017 -0.00270 0.00324 -0.00092 2.01686 A10 1.97229 0.00054 0.00165 -0.00846 -0.01036 1.96192 A11 1.92040 0.00026 -0.00707 0.00901 0.00256 1.92296 A12 1.90291 0.00028 -0.00414 0.01307 0.01035 1.91325 A13 1.91089 -0.00114 0.00808 -0.01258 -0.00293 1.90797 A14 1.89267 -0.00018 -0.00367 0.00191 -0.00130 1.89137 A15 1.86114 0.00023 0.00545 -0.00258 0.00236 1.86350 A16 1.99086 -0.00052 -0.00079 -0.00831 -0.00927 1.98159 A17 1.88749 -0.00011 0.00218 -0.00513 -0.00216 1.88534 A18 1.90950 -0.00056 0.00506 -0.00408 0.00020 1.90970 A19 1.90923 0.00017 -0.00415 -0.00089 -0.00548 1.90376 A20 1.89985 0.00095 -0.00572 0.01978 0.01453 1.91439 A21 1.86266 0.00010 0.00392 -0.00120 0.00264 1.86530 A22 2.17144 0.00027 0.00581 0.00416 0.00920 2.18064 A23 2.02631 0.00019 -0.00681 0.00018 -0.00624 2.02007 A24 2.08542 -0.00047 0.00099 -0.00432 -0.00295 2.08247 A25 1.00959 0.00005 -0.00478 -0.00979 -0.01665 0.99293 A26 2.28558 0.00013 0.01346 0.05183 0.06503 2.35061 A27 1.47056 0.00010 -0.00947 -0.02245 -0.02939 1.44117 A28 2.13697 0.00002 -0.00278 -0.00256 -0.00330 2.13367 A29 2.11046 0.00022 0.00674 -0.00238 0.00254 2.11300 A30 2.03575 -0.00024 -0.00379 0.00488 0.00073 2.03648 D1 -1.63956 -0.00017 -0.00522 -0.02191 -0.02496 -1.66452 D2 1.46494 -0.00006 -0.01088 -0.02847 -0.03759 1.42735 D3 0.03724 -0.00058 0.00542 0.00909 0.01497 0.05221 D4 -3.14144 -0.00048 -0.00024 0.00253 0.00235 -3.13910 D5 -3.10258 -0.00053 0.01462 -0.01292 0.00248 -3.10010 D6 0.00192 -0.00042 0.00896 -0.01948 -0.01014 -0.00822 D7 0.40919 0.00041 0.02788 0.05651 0.08376 0.49295 D8 -1.45934 0.00040 0.03999 0.08732 0.12771 -1.33163 D9 2.71855 0.00058 0.04845 0.08131 0.12942 2.84796 D10 -1.48919 0.00042 0.03974 0.10069 0.14052 -1.34868 D11 2.92546 0.00040 0.05185 0.13150 0.18447 3.10993 D12 0.82016 0.00058 0.06031 0.12549 0.18617 1.00634 D13 2.43182 0.00017 0.03326 0.04754 0.07996 2.51178 D14 0.56329 0.00015 0.04537 0.07834 0.12391 0.68720 D15 -1.54201 0.00034 0.05383 0.07234 0.12562 -1.41639 D16 1.85234 -0.00010 0.00248 0.00538 0.00852 1.86087 D17 -0.28950 0.00081 -0.00397 0.02100 0.01769 -0.27181 D18 -2.32490 0.00022 -0.00401 0.01140 0.00726 -2.31764 D19 -1.25318 -0.00019 0.00791 0.01186 0.02077 -1.23241 D20 2.88816 0.00071 0.00146 0.02748 0.02994 2.91810 D21 0.85276 0.00013 0.00142 0.01788 0.01951 0.87227 D22 0.96293 0.00057 0.04053 0.10382 0.14466 1.10759 D23 3.09119 0.00036 0.03628 0.09341 0.13008 -3.06191 D24 -1.16951 0.00012 0.04470 0.08699 0.13213 -1.03738 D25 3.11006 0.00045 0.03846 0.10029 0.13868 -3.03444 D26 -1.04487 0.00023 0.03421 0.08988 0.12410 -0.92076 D27 0.97762 -0.00001 0.04263 0.08345 0.12615 1.10378 D28 -1.14882 0.00000 0.04728 0.09144 0.13918 -1.00965 D29 0.97943 -0.00021 0.04303 0.08103 0.12460 1.10403 D30 3.00192 -0.00045 0.05145 0.07460 0.12665 3.12857 D31 -2.22050 0.00021 -0.00192 -0.01480 -0.01518 -2.23568 D32 0.91562 0.00031 -0.00192 -0.00974 -0.01035 0.90527 D33 1.94643 0.00058 -0.00112 -0.00185 -0.00225 1.94418 D34 -1.20063 0.00069 -0.00112 0.00321 0.00258 -1.19805 D35 -0.08278 -0.00017 -0.00020 -0.01102 -0.01052 -0.09330 D36 3.05335 -0.00006 -0.00020 -0.00596 -0.00569 3.04766 D37 1.02760 0.00000 -0.01857 -0.04308 -0.06060 0.96699 D38 -3.14051 0.00017 -0.00279 0.01830 0.01521 -3.12530 D39 -0.00300 0.00002 0.00786 0.00072 0.00938 0.00637 D40 -2.10835 -0.00011 -0.01854 -0.04832 -0.06559 -2.17394 D41 0.00672 0.00006 -0.00276 0.01306 0.01023 0.01695 D42 -3.13895 -0.00009 0.00789 -0.00452 0.00439 -3.13456 Item Value Threshold Converged? Maximum Force 0.001893 0.000015 NO RMS Force 0.000470 0.000010 NO Maximum Displacement 0.225443 0.000060 NO RMS Displacement 0.085324 0.000040 NO Predicted change in Energy=-4.914261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408731 -0.849993 0.454653 2 6 0 -1.440209 -0.322361 -0.295099 3 6 0 -0.764511 0.999980 -0.051293 4 6 0 0.674786 0.835652 0.490129 5 6 0 1.606600 0.149068 -0.475769 6 6 0 2.368362 -0.905907 -0.183210 7 1 0 -2.836090 -0.327061 1.308206 8 1 0 -2.819121 -1.831069 0.231703 9 1 0 -1.057204 -0.897872 -1.137967 10 1 0 -1.351390 1.600272 0.654589 11 1 0 -0.718344 1.570845 -0.992267 12 1 0 1.069225 1.838656 0.719831 13 1 0 0.647548 0.279910 1.435744 14 1 0 1.638744 0.568912 -1.483567 15 1 0 3.036524 -1.357912 -0.910564 16 1 0 2.353810 -1.350985 0.809717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333626 0.000000 3 C 2.526230 1.504857 0.000000 4 C 3.514361 2.535899 1.546518 0.000000 5 C 4.241071 3.088354 2.554682 1.507526 0.000000 6 C 4.819814 3.854641 3.669428 2.520836 1.333733 7 H 1.088415 2.125816 2.810821 3.787796 4.811107 8 H 1.086571 2.110716 3.509466 4.402906 4.899844 9 H 2.089343 1.090106 2.206438 2.942039 2.937761 10 H 2.676143 2.146233 1.096835 2.171884 3.483304 11 H 3.288075 2.142746 1.101567 2.163057 2.773731 12 H 4.404013 3.463717 2.158842 1.101981 2.138444 13 H 3.402949 2.777999 2.173406 1.097169 2.142611 14 H 4.706595 3.418592 2.830700 2.212655 1.092227 15 H 5.636718 4.635978 4.554763 3.514465 2.122432 16 H 4.801964 4.083291 3.999038 2.775363 2.112098 6 7 8 9 10 6 C 0.000000 7 H 5.444787 0.000000 8 H 5.285647 1.849645 0.000000 9 H 3.556139 3.077989 2.418927 0.000000 10 H 4.562828 2.519159 3.755951 3.088774 0.000000 11 H 4.039385 3.657741 4.181434 2.496120 1.764581 12 H 3.167944 4.504220 5.368835 3.932137 2.433200 13 H 2.643554 3.538420 4.233645 3.304139 2.519785 14 H 2.097228 5.349850 5.345524 3.088532 3.817894 15 H 1.086182 6.361853 5.984750 4.125767 5.518545 16 H 1.088215 5.313376 5.227217 3.953960 4.739461 11 12 13 14 15 11 H 0.000000 12 H 2.489660 0.000000 13 H 3.070409 1.766362 0.000000 14 H 2.607893 2.606063 3.096509 0.000000 15 H 4.762701 4.092248 3.727576 2.448423 0.000000 16 H 4.606774 3.439775 2.441937 3.075139 1.850814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460814 -0.781487 0.247701 2 6 0 -1.407945 -0.324444 -0.431370 3 6 0 -0.740735 1.008073 -0.222027 4 6 0 0.628327 0.877277 0.485278 5 6 0 1.647910 0.106829 -0.314406 6 6 0 2.355690 -0.926643 0.143661 7 1 0 -2.969529 -0.187258 1.004501 8 1 0 -2.860891 -1.774259 0.060673 9 1 0 -0.945353 -0.969855 -1.178220 10 1 0 -1.390681 1.668585 0.364779 11 1 0 -0.583156 1.499790 -1.195080 12 1 0 1.012182 1.892579 0.675486 13 1 0 0.489312 0.400862 1.463789 14 1 0 1.796285 0.442687 -1.343068 15 1 0 3.091234 -1.441757 -0.467424 16 1 0 2.225994 -1.289002 1.161545 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7170431 1.9123836 1.6631068 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2068564051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001882 0.004609 0.000567 Ang= -0.57 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610541857 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609245 0.000208447 -0.001545681 2 6 0.000154443 -0.000200343 0.000173826 3 6 -0.001285504 -0.000350989 -0.001150254 4 6 0.002184782 0.000925867 -0.000142924 5 6 -0.000434112 -0.000054701 0.001031160 6 6 -0.000689499 0.000693847 0.000427133 7 1 0.000588569 0.000420917 0.000156207 8 1 -0.000811041 -0.000115864 0.000457872 9 1 0.000363471 -0.000654189 0.000329783 10 1 0.000233399 -0.000353793 0.000559742 11 1 -0.000562343 -0.000091663 0.000847376 12 1 -0.000305672 -0.000431914 -0.000439477 13 1 0.000100095 0.000343635 -0.000153149 14 1 0.000678730 0.000349969 0.000109255 15 1 0.000051465 -0.000078499 -0.000462452 16 1 0.000342462 -0.000610726 -0.000198417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184782 RMS 0.000639777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166072 RMS 0.000351798 Search for a local minimum. Step number 44 out of a maximum of 98 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 43 44 DE= -4.95D-04 DEPred=-4.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 3.8954D+00 1.8805D+00 Trust test= 1.01D+00 RLast= 6.27D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00118 0.00261 0.01002 0.01177 0.02083 Eigenvalues --- 0.02141 0.02290 0.02724 0.03248 0.03431 Eigenvalues --- 0.03925 0.04537 0.05352 0.05628 0.06470 Eigenvalues --- 0.07169 0.08428 0.08538 0.09894 0.10079 Eigenvalues --- 0.11618 0.12250 0.13124 0.14116 0.15941 Eigenvalues --- 0.16319 0.19214 0.25866 0.29971 0.36115 Eigenvalues --- 0.36149 0.36441 0.36527 0.36554 0.36597 Eigenvalues --- 0.36610 0.36700 0.36717 0.39451 0.45230 Eigenvalues --- 0.47563 0.61370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-5.21666734D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21049 -0.21049 Iteration 1 RMS(Cart)= 0.05579142 RMS(Int)= 0.00819990 Iteration 2 RMS(Cart)= 0.01165161 RMS(Int)= 0.00066172 Iteration 3 RMS(Cart)= 0.00003159 RMS(Int)= 0.00066147 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52019 -0.00048 0.00032 0.00003 0.00152 2.52170 R2 9.10813 0.00049 0.04431 0.23469 0.27784 9.38597 R3 2.05681 0.00009 0.00010 0.00013 0.00022 2.05703 R4 2.05332 0.00032 0.00020 0.00046 0.00065 2.05397 R5 2.84377 -0.00005 0.00001 -0.00079 -0.00078 2.84299 R6 2.06000 0.00022 0.00024 0.00118 0.00142 2.06142 R7 2.92250 0.00117 -0.00240 0.01060 0.00889 2.93139 R8 2.07272 0.00004 -0.00027 -0.00027 -0.00054 2.07218 R9 2.08166 -0.00080 -0.00009 -0.00219 -0.00228 2.07938 R10 2.84881 -0.00076 0.00051 -0.00203 -0.00010 2.84871 R11 2.08244 -0.00059 -0.00037 -0.00235 -0.00271 2.07973 R12 2.07335 -0.00031 -0.00005 -0.00085 -0.00089 2.07246 R13 2.52039 -0.00034 0.00009 0.00051 0.00135 2.52174 R14 2.06401 0.00006 0.00039 0.00069 0.00107 2.06508 R15 2.05259 0.00037 0.00017 0.00060 0.00076 2.05335 R16 2.05643 0.00006 0.00015 0.00026 0.00042 2.05685 A1 0.66063 -0.00021 -0.01323 -0.05446 -0.06716 0.59346 A2 2.13642 -0.00041 0.00068 -0.00332 -0.00142 2.13500 A3 2.11316 0.00055 -0.00068 0.00643 0.00567 2.11883 A4 2.09269 -0.00062 0.00950 0.01282 0.02035 2.11304 A5 1.91422 0.00078 0.00193 0.02421 0.02622 1.94045 A6 2.03355 -0.00014 -0.00001 -0.00306 -0.00421 2.02934 A7 2.19279 0.00001 0.00004 -0.00902 -0.00707 2.18572 A8 2.07256 -0.00031 0.00006 0.00338 0.00251 2.07507 A9 2.01686 0.00031 -0.00019 0.00593 0.00473 2.02159 A10 1.96192 0.00056 -0.00218 0.01892 0.01600 1.97793 A11 1.92296 -0.00010 0.00054 -0.01086 -0.01047 1.91249 A12 1.91325 -0.00027 0.00218 -0.00174 0.00100 1.91425 A13 1.90797 -0.00027 -0.00062 -0.00192 -0.00188 1.90608 A14 1.89137 -0.00003 -0.00027 -0.00489 -0.00540 1.88597 A15 1.86350 0.00009 0.00050 -0.00038 0.00000 1.86350 A16 1.98159 -0.00004 -0.00195 0.01042 0.00957 1.99116 A17 1.88534 0.00023 -0.00045 -0.00487 -0.00534 1.88000 A18 1.90970 -0.00026 0.00004 0.00339 0.00277 1.91247 A19 1.90376 0.00010 -0.00115 -0.00987 -0.01171 1.89205 A20 1.91439 -0.00004 0.00306 0.00041 0.00341 1.91780 A21 1.86530 0.00003 0.00056 -0.00024 0.00047 1.86577 A22 2.18064 -0.00008 0.00194 0.01274 0.01475 2.19539 A23 2.02007 0.00023 -0.00131 -0.00628 -0.00775 2.01232 A24 2.08247 -0.00015 -0.00062 -0.00644 -0.00719 2.07528 A25 0.99293 0.00020 -0.00351 -0.03420 -0.03813 0.95481 A26 2.35061 -0.00026 0.01369 0.01712 0.02979 2.38039 A27 1.44117 0.00024 -0.00619 0.02193 0.01670 1.45787 A28 2.13367 -0.00010 -0.00070 -0.00382 -0.00282 2.13084 A29 2.11300 0.00033 0.00054 0.00913 0.00887 2.12187 A30 2.03648 -0.00023 0.00015 -0.00529 -0.00603 2.03044 D1 -1.66452 0.00019 -0.00525 -0.01192 -0.01618 -1.68070 D2 1.42735 0.00033 -0.00791 -0.00442 -0.01147 1.41588 D3 0.05221 -0.00044 0.00315 -0.01088 -0.00755 0.04466 D4 -3.13910 -0.00031 0.00049 -0.00338 -0.00284 3.14125 D5 -3.10010 -0.00029 0.00052 -0.00415 -0.00288 -3.10298 D6 -0.00822 -0.00016 -0.00213 0.00335 0.00182 -0.00640 D7 0.49295 0.00028 0.01763 0.02664 0.04432 0.53727 D8 -1.33163 0.00015 0.02688 0.06854 0.09617 -1.23546 D9 2.84796 0.00035 0.02724 0.04543 0.07245 2.92042 D10 -1.34868 0.00028 0.02958 0.06022 0.09003 -1.25865 D11 3.10993 0.00015 0.03883 0.10212 0.14188 -3.03138 D12 1.00634 0.00035 0.03919 0.07901 0.11817 1.12450 D13 2.51178 0.00025 0.01683 0.01889 0.03498 2.54676 D14 0.68720 0.00012 0.02608 0.06079 0.08683 0.77403 D15 -1.41639 0.00032 0.02644 0.03768 0.06312 -1.35327 D16 1.86087 0.00046 0.00179 0.06895 0.07127 1.93214 D17 -0.27181 0.00049 0.00372 0.06609 0.07021 -0.20160 D18 -2.31764 0.00060 0.00153 0.07400 0.07576 -2.24188 D19 -1.23241 0.00034 0.00437 0.06171 0.06674 -1.16567 D20 2.91810 0.00038 0.00630 0.05885 0.06567 2.98377 D21 0.87227 0.00048 0.00411 0.06676 0.07122 0.94349 D22 1.10759 -0.00035 0.03045 0.01528 0.04631 1.15390 D23 -3.06191 -0.00009 0.02738 0.00606 0.03383 -3.02808 D24 -1.03738 -0.00007 0.02781 0.00490 0.03292 -1.00445 D25 -3.03444 -0.00029 0.02919 0.01291 0.04247 -2.99198 D26 -0.92076 -0.00003 0.02612 0.00368 0.02998 -0.89078 D27 1.10378 -0.00001 0.02655 0.00253 0.02908 1.13285 D28 -1.00965 -0.00035 0.02930 0.00872 0.03849 -0.97115 D29 1.10403 -0.00009 0.02623 -0.00050 0.02601 1.13005 D30 3.12857 -0.00007 0.02666 -0.00166 0.02511 -3.12951 D31 -2.23568 0.00068 -0.00320 -0.01452 -0.01741 -2.25310 D32 0.90527 0.00069 -0.00218 0.00591 0.00416 0.90943 D33 1.94418 0.00035 -0.00047 -0.00817 -0.00855 1.93564 D34 -1.19805 0.00036 0.00054 0.01225 0.01303 -1.18502 D35 -0.09330 0.00027 -0.00222 -0.00245 -0.00432 -0.09762 D36 3.04766 0.00028 -0.00120 0.01798 0.01725 3.06491 D37 0.96699 0.00015 -0.01276 0.00362 -0.00853 0.95847 D38 -3.12530 -0.00009 0.00320 0.01548 0.01882 -3.10648 D39 0.00637 -0.00009 0.00197 0.01847 0.02118 0.02756 D40 -2.17394 0.00014 -0.01381 -0.01748 -0.03081 -2.20475 D41 0.01695 -0.00010 0.00215 -0.00562 -0.00346 0.01349 D42 -3.13456 -0.00010 0.00092 -0.00263 -0.00110 -3.13566 Item Value Threshold Converged? Maximum Force 0.001166 0.000015 NO RMS Force 0.000352 0.000010 NO Maximum Displacement 0.197320 0.000060 NO RMS Displacement 0.063486 0.000040 NO Predicted change in Energy=-2.431450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488209 -0.810536 0.451029 2 6 0 -1.462169 -0.352379 -0.268716 3 6 0 -0.764626 0.961982 -0.046798 4 6 0 0.680599 0.806605 0.494935 5 6 0 1.634616 0.157153 -0.474879 6 6 0 2.434202 -0.877458 -0.208436 7 1 0 -2.939423 -0.232090 1.255213 8 1 0 -2.923539 -1.787653 0.258374 9 1 0 -1.052905 -0.979673 -1.061794 10 1 0 -1.347812 1.574170 0.651441 11 1 0 -0.715730 1.520063 -0.993875 12 1 0 1.058709 1.812222 0.733610 13 1 0 0.661997 0.241625 1.434719 14 1 0 1.666071 0.606328 -1.470597 15 1 0 3.123730 -1.279012 -0.945982 16 1 0 2.434489 -1.361213 0.766589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334429 0.000000 3 C 2.521982 1.504446 0.000000 4 C 3.557867 2.553010 1.551223 0.000000 5 C 4.334906 3.145187 2.566586 1.507473 0.000000 6 C 4.966841 3.932054 3.693530 2.530992 1.334448 7 H 1.088533 2.125819 2.801925 3.842066 4.905768 8 H 1.086916 2.115051 3.509207 4.447016 5.009661 9 H 2.092209 1.090856 2.209829 2.935853 2.976510 10 H 2.650941 2.138073 1.096549 2.174420 3.488755 11 H 3.265137 2.142210 1.100363 2.162247 2.766045 12 H 4.420332 3.470588 2.157892 1.100545 2.128701 13 H 3.463882 2.786863 2.179233 1.096696 2.144688 14 H 4.791470 3.485616 2.839362 2.207845 1.092795 15 H 5.802152 4.727347 4.577106 3.520643 2.121785 16 H 4.963444 4.156145 4.036479 2.801670 2.118130 6 7 8 9 10 6 C 0.000000 7 H 5.606658 0.000000 8 H 5.454517 1.847625 0.000000 9 H 3.591461 3.079992 2.427951 0.000000 10 H 4.588410 2.482003 3.733533 3.089378 0.000000 11 H 4.035727 3.615694 4.169356 2.523288 1.763383 12 H 3.164461 4.520657 5.389179 3.934091 2.419662 13 H 2.663272 3.636874 4.284603 3.265736 2.535455 14 H 2.093967 5.416969 5.457564 3.174169 3.810939 15 H 1.086586 6.534763 6.186974 4.188950 5.539594 16 H 1.088436 5.512948 5.398944 3.956068 4.789106 11 12 13 14 15 11 H 0.000000 12 H 2.493631 0.000000 13 H 3.070928 1.765138 0.000000 14 H 2.595217 2.584879 3.095486 0.000000 15 H 4.751691 4.079347 3.747026 2.440184 0.000000 16 H 4.617885 3.458981 2.481373 3.076798 1.847894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539934 -0.732449 0.237445 2 6 0 -1.432097 -0.355426 -0.403843 3 6 0 -0.739881 0.969600 -0.235026 4 6 0 0.633088 0.858866 0.478406 5 6 0 1.677119 0.109411 -0.309496 6 6 0 2.423259 -0.899075 0.145458 7 1 0 -3.067231 -0.073650 0.925083 8 1 0 -2.968755 -1.720834 0.093935 9 1 0 -0.948603 -1.061431 -1.080422 10 1 0 -1.385918 1.652342 0.329703 11 1 0 -0.575879 1.430226 -1.220787 12 1 0 1.000452 1.880591 0.658188 13 1 0 0.499872 0.390438 1.461040 14 1 0 1.827230 0.456952 -1.334622 15 1 0 3.183144 -1.376892 -0.466861 16 1 0 2.306362 -1.283306 1.157087 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0778831 1.8282770 1.6108134 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2750933500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007994 0.000799 0.000403 Ang= 0.92 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610821774 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021811 -0.000143980 -0.001527851 2 6 0.000773695 -0.001037173 0.000996103 3 6 0.000269104 -0.000521099 -0.000367728 4 6 0.000500859 -0.000665239 -0.000549289 5 6 -0.000192653 0.000229349 -0.000343605 6 6 -0.001376750 0.000428478 0.000756213 7 1 0.000715030 0.000517954 0.000094485 8 1 -0.000511118 0.000126137 -0.000073693 9 1 0.000183117 -0.000220988 0.000485706 10 1 0.000488940 0.000220748 0.000589496 11 1 -0.000598479 0.000343338 -0.000028923 12 1 -0.000358626 0.000337953 0.000122417 13 1 -0.000024215 0.000126228 0.000150205 14 1 0.000499924 0.000075030 0.000177088 15 1 -0.000353836 0.000056313 -0.000545979 16 1 0.000006819 0.000126952 0.000065354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527851 RMS 0.000518156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949707 RMS 0.000323149 Search for a local minimum. Step number 45 out of a maximum of 98 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 44 45 DE= -2.80D-04 DEPred=-2.43D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 3.8954D+00 1.3473D+00 Trust test= 1.15D+00 RLast= 4.49D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00120 0.00278 0.00975 0.01046 0.01903 Eigenvalues --- 0.01993 0.02246 0.02588 0.02980 0.03429 Eigenvalues --- 0.03870 0.04426 0.05369 0.05613 0.06528 Eigenvalues --- 0.07228 0.08400 0.08827 0.09948 0.10011 Eigenvalues --- 0.11574 0.12497 0.13360 0.14105 0.15934 Eigenvalues --- 0.16323 0.19155 0.26318 0.29917 0.36113 Eigenvalues --- 0.36173 0.36474 0.36527 0.36552 0.36600 Eigenvalues --- 0.36611 0.36693 0.36738 0.39519 0.45421 Eigenvalues --- 0.47715 0.61064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 RFO step: Lambda=-3.36480649D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18602 -0.15824 -0.02778 Iteration 1 RMS(Cart)= 0.01982061 RMS(Int)= 0.00030920 Iteration 2 RMS(Cart)= 0.00027390 RMS(Int)= 0.00019558 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52170 -0.00039 0.00032 -0.00216 -0.00146 2.52024 R2 9.38597 -0.00095 0.05753 -0.01347 0.04370 9.42966 R3 2.05703 0.00005 0.00005 -0.00011 -0.00006 2.05697 R4 2.05397 0.00010 0.00015 -0.00014 0.00000 2.05398 R5 2.84299 0.00025 -0.00014 -0.00194 -0.00207 2.84092 R6 2.06142 -0.00016 0.00030 -0.00020 0.00010 2.06152 R7 2.93139 -0.00054 0.00134 -0.00184 -0.00028 2.93110 R8 2.07218 0.00024 -0.00014 0.00041 0.00027 2.07245 R9 2.07938 0.00017 -0.00044 -0.00051 -0.00095 2.07844 R10 2.84871 -0.00048 0.00005 -0.00404 -0.00355 2.84516 R11 2.07973 0.00021 -0.00055 -0.00042 -0.00097 2.07876 R12 2.07246 0.00006 -0.00017 -0.00024 -0.00042 2.07204 R13 2.52174 -0.00070 0.00026 -0.00189 -0.00139 2.52035 R14 2.06508 -0.00012 0.00025 -0.00015 0.00010 2.06518 R15 2.05335 0.00012 0.00016 -0.00011 0.00005 2.05340 R16 2.05685 0.00000 0.00010 -0.00015 -0.00005 2.05680 A1 0.59346 -0.00053 -0.01424 -0.01192 -0.02609 0.56738 A2 2.13500 -0.00052 -0.00017 -0.00688 -0.00675 2.12825 A3 2.11883 0.00040 0.00096 0.00232 0.00327 2.12210 A4 2.11304 -0.00062 0.00504 -0.00573 -0.00132 2.11172 A5 1.94045 0.00070 0.00513 0.00573 0.01090 1.95135 A6 2.02934 0.00012 -0.00078 0.00460 0.00350 2.03284 A7 2.18572 -0.00004 -0.00131 -0.00560 -0.00644 2.17928 A8 2.07507 -0.00009 0.00048 0.00247 0.00271 2.07778 A9 2.02159 0.00014 0.00085 0.00332 0.00392 2.02551 A10 1.97793 0.00039 0.00269 0.00144 0.00393 1.98186 A11 1.91249 0.00015 -0.00188 0.00037 -0.00158 1.91091 A12 1.91425 -0.00016 0.00047 0.00142 0.00205 1.91630 A13 1.90608 -0.00042 -0.00043 -0.00778 -0.00803 1.89805 A14 1.88597 0.00001 -0.00104 0.00536 0.00423 1.89020 A15 1.86350 -0.00001 0.00007 -0.00092 -0.00087 1.86263 A16 1.99116 -0.00031 0.00152 -0.00316 -0.00121 1.98995 A17 1.88000 -0.00015 -0.00105 0.00007 -0.00100 1.87900 A18 1.91247 -0.00003 0.00052 -0.00211 -0.00182 1.91065 A19 1.89205 0.00031 -0.00233 0.00347 0.00088 1.89293 A20 1.91780 0.00025 0.00104 0.00181 0.00284 1.92064 A21 1.86577 -0.00006 0.00016 0.00014 0.00036 1.86613 A22 2.19539 -0.00058 0.00300 -0.00047 0.00260 2.19800 A23 2.01232 0.00055 -0.00161 0.00116 -0.00052 2.01181 A24 2.07528 0.00004 -0.00142 -0.00070 -0.00218 2.07311 A25 0.95481 0.00024 -0.00755 0.00676 -0.00095 0.95386 A26 2.38039 -0.00040 0.00735 -0.00469 0.00237 2.38276 A27 1.45787 -0.00003 0.00229 -0.00340 -0.00081 1.45706 A28 2.13084 -0.00029 -0.00062 -0.00512 -0.00532 2.12553 A29 2.12187 0.00006 0.00172 0.00279 0.00432 2.12619 A30 2.03044 0.00023 -0.00110 0.00235 0.00102 2.03146 D1 -1.68070 0.00008 -0.00370 -0.01066 -0.01415 -1.69485 D2 1.41588 0.00039 -0.00318 -0.00534 -0.00834 1.40754 D3 0.04466 -0.00055 -0.00099 -0.01642 -0.01729 0.02737 D4 3.14125 -0.00023 -0.00046 -0.01109 -0.01148 3.12977 D5 -3.10298 -0.00022 -0.00047 -0.00829 -0.00851 -3.11149 D6 -0.00640 0.00010 0.00006 -0.00296 -0.00270 -0.00910 D7 0.53727 0.00005 0.01057 0.01230 0.02291 0.56018 D8 -1.23546 0.00007 0.02144 0.01153 0.03320 -1.20226 D9 2.92042 -0.00004 0.01707 0.01431 0.03134 2.95175 D10 -1.25865 0.00029 0.02065 0.02015 0.04082 -1.21783 D11 -3.03138 0.00030 0.03152 0.01938 0.05111 -2.98027 D12 1.12450 0.00020 0.02715 0.02215 0.04925 1.17375 D13 2.54676 -0.00009 0.00873 0.01135 0.01985 2.56661 D14 0.77403 -0.00008 0.01959 0.01058 0.03014 0.80417 D15 -1.35327 -0.00019 0.01523 0.01335 0.02828 -1.32500 D16 1.93214 0.00062 0.01350 0.01653 0.03016 1.96230 D17 -0.20160 0.00076 0.01355 0.02531 0.03897 -0.16263 D18 -2.24188 0.00078 0.01429 0.02538 0.03975 -2.20213 D19 -1.16567 0.00031 0.01299 0.01136 0.02453 -1.14115 D20 2.98377 0.00046 0.01305 0.02013 0.03334 3.01710 D21 0.94349 0.00047 0.01379 0.02021 0.03412 0.97760 D22 1.15390 0.00004 0.01263 0.00108 0.01395 1.16785 D23 -3.02808 0.00013 0.00991 0.00352 0.01359 -3.01449 D24 -1.00445 -0.00004 0.00980 0.00261 0.01251 -0.99194 D25 -2.99198 0.00021 0.01175 -0.00316 0.00873 -2.98325 D26 -0.89078 0.00029 0.00903 -0.00072 0.00837 -0.88241 D27 1.13285 0.00012 0.00891 -0.00162 0.00729 1.14014 D28 -0.97115 -0.00002 0.01103 -0.00546 0.00572 -0.96543 D29 1.13005 0.00006 0.00830 -0.00302 0.00536 1.13541 D30 -3.12951 -0.00011 0.00819 -0.00392 0.00428 -3.12522 D31 -2.25310 0.00015 -0.00366 0.01803 0.01446 -2.23863 D32 0.90943 0.00016 0.00049 0.01857 0.01921 0.92864 D33 1.93564 0.00032 -0.00165 0.01751 0.01589 1.95153 D34 -1.18502 0.00033 0.00250 0.01805 0.02063 -1.16438 D35 -0.09762 0.00008 -0.00110 0.01436 0.01338 -0.08424 D36 3.06491 0.00009 0.00305 0.01490 0.01813 3.08303 D37 0.95847 0.00009 -0.00327 -0.00486 -0.00788 0.95059 D38 -3.10648 -0.00023 0.00392 -0.00691 -0.00293 -3.10941 D39 0.02756 -0.00009 0.00420 -0.00381 0.00064 0.02820 D40 -2.20475 0.00008 -0.00755 -0.00540 -0.01275 -2.21750 D41 0.01349 -0.00024 -0.00036 -0.00745 -0.00781 0.00568 D42 -3.13566 -0.00010 -0.00008 -0.00435 -0.00424 -3.13990 Item Value Threshold Converged? Maximum Force 0.000950 0.000015 NO RMS Force 0.000323 0.000010 NO Maximum Displacement 0.067687 0.000060 NO RMS Displacement 0.019836 0.000040 NO Predicted change in Energy=-9.205648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504923 -0.799359 0.446754 2 6 0 -1.458488 -0.368509 -0.258921 3 6 0 -0.762438 0.947129 -0.047580 4 6 0 0.682812 0.803264 0.496829 5 6 0 1.642324 0.166295 -0.472921 6 6 0 2.440155 -0.871409 -0.217142 7 1 0 -2.956121 -0.197425 1.233476 8 1 0 -2.950701 -1.774136 0.266528 9 1 0 -1.036540 -1.015492 -1.029280 10 1 0 -1.343322 1.560108 0.652109 11 1 0 -0.720590 1.502935 -0.995750 12 1 0 1.050177 1.811525 0.738738 13 1 0 0.665173 0.236358 1.435214 14 1 0 1.684315 0.631265 -1.461027 15 1 0 3.130251 -1.259826 -0.961202 16 1 0 2.437915 -1.372590 0.749009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333654 0.000000 3 C 2.516116 1.503348 0.000000 4 C 3.568272 2.555265 1.551073 0.000000 5 C 4.356368 3.153862 2.563883 1.505592 0.000000 6 C 4.989964 3.931167 3.686791 2.530323 1.333711 7 H 1.088502 2.121184 2.786280 3.845239 4.918311 8 H 1.086918 2.116266 3.506058 4.460768 5.040629 9 H 2.093212 1.090908 2.211503 2.931391 2.980347 10 H 2.637910 2.136072 1.096693 2.168443 3.481736 11 H 3.250418 2.142362 1.099862 2.164918 2.764655 12 H 4.420487 3.470054 2.156629 1.100030 2.127331 13 H 3.478400 2.783144 2.177601 1.096476 2.144927 14 H 4.820376 3.510245 2.843273 2.205855 1.092847 15 H 5.826625 4.726963 4.567098 3.517407 2.118058 16 H 4.985137 4.148019 4.032110 2.806835 2.119963 6 7 8 9 10 6 C 0.000000 7 H 5.628351 0.000000 8 H 5.487274 1.849604 0.000000 9 H 3.573196 3.078001 2.432833 0.000000 10 H 4.580673 2.455205 3.721495 3.091100 0.000000 11 H 4.029150 3.585843 4.160040 2.538390 1.762527 12 H 3.169208 4.508999 5.393234 3.933484 2.408226 13 H 2.666081 3.652757 4.299123 3.246026 2.529747 14 H 2.092026 5.429615 5.500344 3.209558 3.807188 15 H 1.086613 6.556618 6.224936 4.174504 5.528803 16 H 1.088409 5.541782 5.425054 3.919396 4.786216 11 12 13 14 15 11 H 0.000000 12 H 2.497858 0.000000 13 H 3.071505 1.764783 0.000000 14 H 2.599974 2.575677 3.095613 0.000000 15 H 4.739517 4.080404 3.749398 2.432443 0.000000 16 H 4.613998 3.473400 2.490423 3.076947 1.848477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558174 -0.714018 0.231358 2 6 0 -1.430525 -0.369493 -0.391814 3 6 0 -0.736145 0.955431 -0.241921 4 6 0 0.635521 0.858614 0.475704 5 6 0 1.684879 0.113992 -0.306084 6 6 0 2.427711 -0.897014 0.146523 7 1 0 -3.082679 -0.027921 0.893931 8 1 0 -3.000515 -1.698770 0.104914 9 1 0 -0.937831 -1.098395 -1.036822 10 1 0 -1.379478 1.644289 0.318733 11 1 0 -0.576711 1.406564 -1.232252 12 1 0 0.993704 1.883880 0.650634 13 1 0 0.501011 0.395202 1.460294 14 1 0 1.847106 0.470549 -1.326312 15 1 0 3.189078 -1.368228 -0.469111 16 1 0 2.306711 -1.292243 1.153393 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1742829 1.8175834 1.6040315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2856079695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003283 0.000581 0.000712 Ang= 0.39 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610953327 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092868 -0.000575131 -0.000684246 2 6 0.000969098 -0.000979992 0.000453350 3 6 0.000545809 0.000208263 0.000925199 4 6 -0.000068689 -0.000706916 -0.000816497 5 6 0.000208824 0.000816784 -0.000564042 6 6 -0.000841416 -0.000385942 0.000309088 7 1 0.000025578 0.000291405 -0.000100194 8 1 -0.000430625 0.000134982 0.000042915 9 1 0.000057387 0.000070715 0.000270771 10 1 -0.000050625 0.000219614 0.000172877 11 1 -0.000237767 0.000349534 -0.000390698 12 1 -0.000182300 0.000546739 0.000202390 13 1 0.000131655 -0.000023545 0.000240596 14 1 0.000211533 -0.000072108 0.000124460 15 1 -0.000106966 -0.000140293 -0.000271200 16 1 -0.000138628 0.000245891 0.000085229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979992 RMS 0.000427276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804284 RMS 0.000253605 Search for a local minimum. Step number 46 out of a maximum of 98 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 44 45 46 DE= -1.32D-04 DEPred=-9.21D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.8954D+00 4.7457D-01 Trust test= 1.43D+00 RLast= 1.58D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00111 0.00274 0.00767 0.01078 0.01682 Eigenvalues --- 0.02000 0.02216 0.02563 0.02747 0.03359 Eigenvalues --- 0.03973 0.04312 0.05383 0.05622 0.06489 Eigenvalues --- 0.07192 0.08443 0.08786 0.09809 0.10005 Eigenvalues --- 0.11622 0.12421 0.13304 0.14887 0.16060 Eigenvalues --- 0.16438 0.18390 0.26278 0.30584 0.36103 Eigenvalues --- 0.36168 0.36526 0.36529 0.36555 0.36608 Eigenvalues --- 0.36672 0.36686 0.37033 0.39577 0.45374 Eigenvalues --- 0.47742 0.62270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 RFO step: Lambda=-2.31268556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91026 -0.85942 -0.10928 0.05845 Iteration 1 RMS(Cart)= 0.02909539 RMS(Int)= 0.00054022 Iteration 2 RMS(Cart)= 0.00062556 RMS(Int)= 0.00017926 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52024 0.00040 -0.00134 0.00117 0.00000 2.52024 R2 9.42966 -0.00053 0.04159 0.02419 0.06555 9.49521 R3 2.05697 0.00008 -0.00007 0.00019 0.00012 2.05710 R4 2.05398 0.00005 -0.00002 0.00030 0.00028 2.05425 R5 2.84092 0.00080 -0.00193 0.00284 0.00099 2.84191 R6 2.06152 -0.00021 0.00009 -0.00077 -0.00068 2.06084 R7 2.93110 -0.00047 0.00086 -0.00295 -0.00185 2.92926 R8 2.07245 0.00026 0.00030 0.00075 0.00105 2.07350 R9 2.07844 0.00051 -0.00095 0.00154 0.00058 2.07902 R10 2.84516 -0.00004 -0.00338 0.00088 -0.00235 2.84281 R11 2.07876 0.00049 -0.00092 0.00131 0.00039 2.07915 R12 2.07204 0.00021 -0.00041 0.00069 0.00028 2.07232 R13 2.52035 0.00004 -0.00122 0.00056 -0.00049 2.51986 R14 2.06518 -0.00014 0.00004 -0.00052 -0.00048 2.06470 R15 2.05340 0.00017 0.00004 0.00087 0.00091 2.05431 R16 2.05680 -0.00003 -0.00007 -0.00029 -0.00036 2.05644 A1 0.56738 -0.00042 -0.02349 -0.01913 -0.04292 0.52446 A2 2.12825 -0.00019 -0.00641 -0.00186 -0.00788 2.12037 A3 2.12210 0.00035 0.00345 0.00292 0.00630 2.12840 A4 2.11172 -0.00008 -0.00280 0.01385 0.01033 2.12205 A5 1.95135 0.00047 0.01072 0.00419 0.01509 1.96644 A6 2.03284 -0.00016 0.00297 -0.00104 0.00158 2.03442 A7 2.17928 -0.00020 -0.00623 -0.00253 -0.00914 2.17014 A8 2.07778 0.00015 0.00258 0.00179 0.00452 2.08230 A9 2.02551 0.00006 0.00386 0.00095 0.00496 2.03047 A10 1.98186 0.00003 0.00500 0.00014 0.00539 1.98725 A11 1.91091 0.00000 -0.00212 0.00090 -0.00139 1.90952 A12 1.91630 -0.00003 0.00131 -0.00260 -0.00130 1.91500 A13 1.89805 0.00021 -0.00724 0.00436 -0.00295 1.89510 A14 1.89020 -0.00014 0.00365 -0.00189 0.00167 1.89187 A15 1.86263 -0.00008 -0.00093 -0.00096 -0.00185 1.86077 A16 1.98995 -0.00025 -0.00008 0.00031 0.00070 1.99065 A17 1.87900 -0.00011 -0.00106 -0.00144 -0.00260 1.87640 A18 1.91065 0.00009 -0.00152 0.00040 -0.00128 1.90937 A19 1.89293 0.00030 0.00053 0.00273 0.00302 1.89595 A20 1.92064 0.00006 0.00191 -0.00145 0.00041 1.92105 A21 1.86613 -0.00007 0.00020 -0.00059 -0.00035 1.86579 A22 2.19800 -0.00063 0.00258 -0.00274 0.00020 2.19820 A23 2.01181 0.00048 -0.00050 0.00273 0.00204 2.01384 A24 2.07311 0.00015 -0.00218 0.00013 -0.00224 2.07087 A25 0.95386 0.00040 -0.00183 0.00021 -0.00175 0.95211 A26 2.38276 -0.00025 -0.00013 -0.00316 -0.00335 2.37942 A27 1.45706 -0.00023 0.00183 0.00544 0.00732 1.46438 A28 2.12553 -0.00022 -0.00479 -0.00012 -0.00513 2.12040 A29 2.12619 -0.00003 0.00423 0.00128 0.00569 2.13189 A30 2.03146 0.00025 0.00058 -0.00118 -0.00057 2.03089 D1 -1.69485 -0.00015 -0.01224 -0.01875 -0.03114 -1.72599 D2 1.40754 0.00012 -0.00598 -0.01193 -0.01814 1.38941 D3 0.02737 -0.00019 -0.01699 0.00288 -0.01400 0.01338 D4 3.12977 0.00009 -0.01073 0.00969 -0.00099 3.12877 D5 -3.11149 -0.00016 -0.00804 -0.00585 -0.01352 -3.12501 D6 -0.00910 0.00011 -0.00177 0.00096 -0.00052 -0.00962 D7 0.56018 -0.00006 0.01821 0.00114 0.01930 0.57947 D8 -1.20226 -0.00022 0.02764 -0.00051 0.02708 -1.17518 D9 2.95175 -0.00020 0.02464 -0.00341 0.02116 2.97291 D10 -1.21783 0.00029 0.03352 0.03053 0.06413 -1.15369 D11 -2.98027 0.00013 0.04295 0.02888 0.07192 -2.90835 D12 1.17375 0.00015 0.03995 0.02598 0.06599 1.23974 D13 2.56661 -0.00001 0.01517 0.00571 0.02064 2.58725 D14 0.80417 -0.00016 0.02461 0.00406 0.02843 0.83260 D15 -1.32500 -0.00014 0.02161 0.00116 0.02250 -1.30250 D16 1.96230 0.00065 0.03058 0.03061 0.06108 2.02338 D17 -0.16263 0.00036 0.03801 0.02423 0.06221 -0.10043 D18 -2.20213 0.00047 0.03961 0.02638 0.06601 -2.13612 D19 -1.14115 0.00039 0.02450 0.02396 0.04843 -1.09272 D20 3.01710 0.00010 0.03193 0.01758 0.04956 3.06666 D21 0.97760 0.00021 0.03354 0.01972 0.05335 1.03096 D22 1.16785 -0.00011 0.00660 -0.00006 0.00682 1.17467 D23 -3.01449 0.00002 0.00649 0.00258 0.00925 -3.00525 D24 -0.99194 -0.00007 0.00534 0.00130 0.00675 -0.98519 D25 -2.98325 0.00006 0.00200 0.00437 0.00651 -2.97674 D26 -0.88241 0.00020 0.00189 0.00701 0.00894 -0.87347 D27 1.14014 0.00010 0.00074 0.00573 0.00645 1.14659 D28 -0.96543 0.00000 -0.00097 0.00452 0.00365 -0.96178 D29 1.13541 0.00014 -0.00108 0.00716 0.00608 1.14149 D30 -3.12522 0.00004 -0.00223 0.00589 0.00359 -3.12164 D31 -2.23863 0.00019 0.01317 0.00604 0.01916 -2.21948 D32 0.92864 0.00009 0.01830 0.00081 0.01912 0.94776 D33 1.95153 0.00028 0.01416 0.00573 0.01986 1.97139 D34 -1.16438 0.00019 0.01929 0.00050 0.01983 -1.14455 D35 -0.08424 0.00017 0.01258 0.00568 0.01831 -0.06593 D36 3.08303 0.00007 0.01771 0.00044 0.01827 3.10131 D37 0.95059 0.00001 -0.00406 0.00030 -0.00364 0.94695 D38 -3.10941 -0.00012 -0.00260 -0.00355 -0.00606 -3.11547 D39 0.02820 -0.00013 0.00111 -0.00802 -0.00677 0.02142 D40 -2.21750 0.00011 -0.00934 0.00573 -0.00355 -2.22105 D41 0.00568 -0.00002 -0.00788 0.00188 -0.00596 -0.00028 D42 -3.13990 -0.00003 -0.00417 -0.00258 -0.00668 3.13661 Item Value Threshold Converged? Maximum Force 0.000804 0.000015 NO RMS Force 0.000254 0.000010 NO Maximum Displacement 0.101693 0.000060 NO RMS Displacement 0.029124 0.000040 NO Predicted change in Energy=-8.835890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531085 -0.786240 0.435138 2 6 0 -1.450313 -0.391905 -0.239445 3 6 0 -0.758867 0.928176 -0.037160 4 6 0 0.690061 0.801450 0.498883 5 6 0 1.651815 0.177305 -0.475045 6 6 0 2.448710 -0.863436 -0.230274 7 1 0 -2.996167 -0.149976 1.186036 8 1 0 -2.991221 -1.756799 0.267804 9 1 0 -1.006164 -1.062950 -0.975466 10 1 0 -1.339170 1.539900 0.664974 11 1 0 -0.730315 1.481775 -0.987469 12 1 0 1.043249 1.814925 0.741062 13 1 0 0.682992 0.233623 1.437022 14 1 0 1.698465 0.653208 -1.457440 15 1 0 3.135681 -1.241996 -0.982959 16 1 0 2.452329 -1.376925 0.729173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333653 0.000000 3 C 2.510586 1.503872 0.000000 4 C 3.591741 2.559380 1.550096 0.000000 5 C 4.387881 3.162706 2.562604 1.504348 0.000000 6 C 5.024649 3.927444 3.679093 2.529103 1.333453 7 H 1.088568 2.116646 2.768416 3.868548 4.946720 8 H 1.087065 2.120054 3.505067 4.488860 5.084325 9 H 2.095652 1.090549 2.214984 2.920081 2.975484 10 H 2.623816 2.135930 1.097246 2.165796 3.478836 11 H 3.226527 2.142106 1.100170 2.165538 2.763832 12 H 4.431197 3.471217 2.153968 1.100238 2.128631 13 H 3.517695 2.784388 2.175908 1.096623 2.144246 14 H 4.852109 3.534201 2.851541 2.205913 1.092592 15 H 5.859261 4.723008 4.557596 3.514624 2.115242 16 H 5.026906 4.139940 4.026480 2.811394 2.122874 6 7 8 9 10 6 C 0.000000 7 H 5.671124 0.000000 8 H 5.535253 1.850690 0.000000 9 H 3.539954 3.076642 2.442867 0.000000 10 H 4.574443 2.423391 3.708805 3.094635 0.000000 11 H 4.022383 3.538477 4.144366 2.559661 1.762002 12 H 3.176859 4.513947 5.409078 3.927942 2.399447 13 H 2.664803 3.707607 4.339203 3.217833 2.528152 14 H 2.090218 5.447260 5.547770 3.239215 3.810261 15 H 1.087092 6.595195 6.274420 4.145719 5.520771 16 H 1.088220 5.603591 5.476258 3.868533 4.784083 11 12 13 14 15 11 H 0.000000 12 H 2.498867 0.000000 13 H 3.071397 1.764840 0.000000 14 H 2.608902 2.571440 3.095988 0.000000 15 H 4.729152 4.085986 3.748258 2.425390 0.000000 16 H 4.609583 3.489062 2.495089 3.077503 1.848397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586003 -0.690349 0.220333 2 6 0 -1.426529 -0.391140 -0.366798 3 6 0 -0.732211 0.937343 -0.245622 4 6 0 0.642842 0.863597 0.466128 5 6 0 1.694600 0.116568 -0.307703 6 6 0 2.434043 -0.893853 0.150960 7 1 0 -3.118758 0.036955 0.830400 8 1 0 -3.046457 -1.669797 0.118486 9 1 0 -0.917067 -1.150959 -0.960449 10 1 0 -1.374415 1.635406 0.305950 11 1 0 -0.582690 1.370681 -1.245740 12 1 0 0.989538 1.895747 0.624217 13 1 0 0.515715 0.414458 1.458446 14 1 0 1.863951 0.468713 -1.328033 15 1 0 3.193362 -1.367643 -0.466070 16 1 0 2.316364 -1.286561 1.159005 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3030840 1.8021262 1.5921435 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1951349706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006683 0.000524 0.000976 Ang= 0.78 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611069044 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077661 -0.000607577 -0.000350069 2 6 0.000316264 -0.000212529 0.000839786 3 6 0.000412804 0.000345154 0.000750605 4 6 -0.000326706 -0.000397269 -0.000288937 5 6 0.000400643 0.000811963 -0.000317615 6 6 -0.000027143 -0.000756532 -0.000578233 7 1 -0.000383589 -0.000071670 -0.000105253 8 1 -0.000104281 0.000162358 -0.000010890 9 1 0.000193916 0.000141279 0.000081429 10 1 -0.000180194 -0.000024444 -0.000246909 11 1 0.000023758 0.000261311 -0.000417511 12 1 0.000054237 0.000286718 0.000133075 13 1 0.000255819 -0.000019855 0.000209022 14 1 -0.000140659 -0.000074098 -0.000031421 15 1 -0.000048003 -0.000160613 0.000137869 16 1 -0.000524530 0.000315803 0.000195054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839786 RMS 0.000343936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641041 RMS 0.000215168 Search for a local minimum. Step number 47 out of a maximum of 98 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 45 46 47 DE= -1.16D-04 DEPred=-8.84D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 3.8954D+00 6.5673D-01 Trust test= 1.31D+00 RLast= 2.19D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00113 0.00276 0.00596 0.01141 0.01522 Eigenvalues --- 0.01936 0.02180 0.02542 0.02629 0.03321 Eigenvalues --- 0.04040 0.04233 0.05416 0.05622 0.06458 Eigenvalues --- 0.07216 0.08601 0.08795 0.09598 0.10029 Eigenvalues --- 0.11686 0.12593 0.13508 0.14993 0.16045 Eigenvalues --- 0.17248 0.18128 0.26362 0.30663 0.36118 Eigenvalues --- 0.36171 0.36525 0.36535 0.36558 0.36610 Eigenvalues --- 0.36680 0.36761 0.37130 0.39511 0.45370 Eigenvalues --- 0.47766 0.62538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.38405558D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81776 -1.03799 0.01775 0.23247 -0.02999 Iteration 1 RMS(Cart)= 0.01923333 RMS(Int)= 0.00029881 Iteration 2 RMS(Cart)= 0.00028225 RMS(Int)= 0.00020733 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52024 0.00040 0.00006 -0.00050 -0.00071 2.51953 R2 9.49521 -0.00028 -0.00596 -0.00014 -0.00586 9.48935 R3 2.05710 0.00005 0.00008 -0.00007 0.00001 2.05711 R4 2.05425 -0.00010 0.00012 -0.00048 -0.00036 2.05390 R5 2.84191 0.00064 0.00143 -0.00007 0.00150 2.84341 R6 2.06084 -0.00006 -0.00083 0.00029 -0.00054 2.06030 R7 2.92926 -0.00015 -0.00359 0.00153 -0.00215 2.92711 R8 2.07350 -0.00008 0.00087 -0.00098 -0.00011 2.07338 R9 2.07902 0.00049 0.00113 -0.00021 0.00093 2.07995 R10 2.84281 0.00012 -0.00105 -0.00105 -0.00254 2.84027 R11 2.07915 0.00031 0.00103 -0.00085 0.00018 2.07933 R12 2.07232 0.00019 0.00049 -0.00005 0.00044 2.07276 R13 2.51986 0.00025 -0.00035 -0.00014 -0.00072 2.51914 R14 2.06470 -0.00001 -0.00058 0.00027 -0.00031 2.06439 R15 2.05431 -0.00007 0.00060 -0.00058 0.00002 2.05433 R16 2.05644 0.00002 -0.00034 0.00005 -0.00029 2.05615 A1 0.52446 -0.00031 -0.01763 -0.00955 -0.02721 0.49725 A2 2.12037 0.00019 -0.00457 0.00047 -0.00363 2.11674 A3 2.12840 0.00007 0.00319 0.00041 0.00324 2.13163 A4 2.12205 0.00038 0.00597 0.00873 0.01439 2.13644 A5 1.96644 0.00005 0.00491 -0.00179 0.00333 1.96977 A6 2.03442 -0.00026 0.00137 -0.00087 0.00039 2.03481 A7 2.17014 -0.00004 -0.00462 0.00185 -0.00375 2.16640 A8 2.08230 0.00025 0.00260 0.00025 0.00331 2.08561 A9 2.03047 -0.00020 0.00221 -0.00210 0.00058 2.03105 A10 1.98725 -0.00003 -0.00001 0.00023 0.00045 1.98771 A11 1.90952 -0.00021 0.00141 -0.00127 0.00009 1.90961 A12 1.91500 0.00011 -0.00141 -0.00061 -0.00209 1.91290 A13 1.89510 0.00041 -0.00035 0.00241 0.00183 1.89693 A14 1.89187 -0.00020 0.00149 -0.00095 0.00066 1.89253 A15 1.86077 -0.00007 -0.00125 0.00021 -0.00101 1.85977 A16 1.99065 -0.00035 -0.00138 -0.00352 -0.00513 1.98552 A17 1.87640 0.00014 -0.00089 0.00260 0.00179 1.87819 A18 1.90937 0.00022 -0.00120 0.00174 0.00061 1.90998 A19 1.89595 0.00007 0.00448 -0.00089 0.00369 1.89964 A20 1.92105 0.00006 -0.00054 0.00019 -0.00031 1.92074 A21 1.86579 -0.00012 -0.00038 0.00012 -0.00030 1.86549 A22 2.19820 -0.00044 -0.00312 0.00023 -0.00286 2.19534 A23 2.01384 0.00018 0.00316 -0.00048 0.00267 2.01651 A24 2.07087 0.00027 0.00002 0.00037 0.00038 2.07125 A25 0.95211 0.00033 0.00600 0.00279 0.00870 0.96081 A26 2.37942 -0.00010 -0.00734 -0.00345 -0.01053 2.36889 A27 1.46438 -0.00046 0.00190 -0.00196 -0.00011 1.46427 A28 2.12040 -0.00006 -0.00255 0.00125 -0.00145 2.11895 A29 2.13189 -0.00029 0.00198 -0.00149 0.00054 2.13243 A30 2.03089 0.00035 0.00055 0.00024 0.00091 2.03180 D1 -1.72599 -0.00037 -0.01982 -0.01585 -0.03583 -1.76181 D2 1.38941 -0.00023 -0.01180 -0.01578 -0.02777 1.36164 D3 0.01338 -0.00002 -0.00566 -0.00207 -0.00784 0.00554 D4 3.12877 0.00012 0.00236 -0.00199 0.00021 3.12899 D5 -3.12501 -0.00005 -0.00853 -0.00224 -0.01073 -3.13575 D6 -0.00962 0.00009 -0.00050 -0.00216 -0.00268 -0.01230 D7 0.57947 -0.00011 0.00428 0.00004 0.00374 0.58322 D8 -1.17518 -0.00038 -0.00080 -0.00632 -0.00751 -1.18269 D9 2.97291 -0.00033 -0.00039 -0.00255 -0.00323 2.96968 D10 -1.15369 0.00023 0.02944 0.01676 0.04621 -1.10748 D11 -2.90835 -0.00003 0.02436 0.01040 0.03496 -2.87339 D12 1.23974 0.00002 0.02478 0.01417 0.03924 1.27898 D13 2.58725 0.00006 0.00782 0.00724 0.01494 2.60219 D14 0.83260 -0.00021 0.00274 0.00088 0.00369 0.83628 D15 -1.30250 -0.00016 0.00316 0.00465 0.00797 -1.29453 D16 2.02338 0.00039 0.02913 0.01300 0.04185 2.06523 D17 -0.10043 0.00004 0.02861 0.01066 0.03911 -0.06132 D18 -2.13612 0.00019 0.03010 0.01148 0.04147 -2.09465 D19 -1.09272 0.00025 0.02131 0.01290 0.03399 -1.05874 D20 3.06666 -0.00010 0.02078 0.01055 0.03124 3.09790 D21 1.03096 0.00005 0.02228 0.01138 0.03360 1.06456 D22 1.17467 0.00006 -0.00253 0.00215 -0.00042 1.17425 D23 -3.00525 0.00003 0.00162 0.00065 0.00227 -3.00298 D24 -0.98519 0.00007 0.00007 0.00311 0.00321 -0.98198 D25 -2.97674 0.00007 -0.00104 0.00245 0.00135 -2.97539 D26 -0.87347 0.00003 0.00312 0.00094 0.00404 -0.86943 D27 1.14659 0.00008 0.00156 0.00340 0.00498 1.15156 D28 -0.96178 0.00010 -0.00189 0.00348 0.00148 -0.96030 D29 1.14149 0.00006 0.00226 0.00197 0.00417 1.14566 D30 -3.12164 0.00010 0.00071 0.00443 0.00511 -3.11653 D31 -2.21948 0.00017 0.01555 0.00800 0.02364 -2.19584 D32 0.94776 0.00005 0.01025 0.00208 0.01231 0.96007 D33 1.97139 0.00017 0.01441 0.00760 0.02208 1.99347 D34 -1.14455 0.00006 0.00911 0.00167 0.01074 -1.13381 D35 -0.06593 0.00024 0.01258 0.00786 0.02047 -0.04547 D36 3.10131 0.00013 0.00729 0.00194 0.00913 3.11044 D37 0.94695 0.00005 -0.00133 0.00092 -0.00060 0.94635 D38 -3.11547 0.00003 -0.00766 -0.00328 -0.01107 -3.12653 D39 0.02142 0.00006 -0.00969 -0.00126 -0.01106 0.01036 D40 -2.22105 0.00017 0.00418 0.00701 0.01108 -2.20997 D41 -0.00028 0.00015 -0.00215 0.00280 0.00062 0.00034 D42 3.13661 0.00018 -0.00418 0.00482 0.00063 3.13724 Item Value Threshold Converged? Maximum Force 0.000641 0.000015 NO RMS Force 0.000215 0.000010 NO Maximum Displacement 0.076535 0.000060 NO RMS Displacement 0.019220 0.000040 NO Predicted change in Energy=-4.008832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537600 -0.783828 0.425267 2 6 0 -1.435988 -0.405968 -0.223816 3 6 0 -0.754003 0.920879 -0.027867 4 6 0 0.696745 0.808094 0.503063 5 6 0 1.653577 0.188130 -0.476297 6 6 0 2.439067 -0.862687 -0.239938 7 1 0 -3.019059 -0.129632 1.149987 8 1 0 -3.000794 -1.753441 0.262169 9 1 0 -0.970970 -1.089124 -0.934966 10 1 0 -1.338077 1.531240 0.672229 11 1 0 -0.733912 1.470110 -0.981488 12 1 0 1.043208 1.824388 0.743569 13 1 0 0.698792 0.240378 1.441566 14 1 0 1.699964 0.667181 -1.456990 15 1 0 3.116989 -1.245291 -0.998772 16 1 0 2.442061 -1.380296 0.717120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333280 0.000000 3 C 2.508501 1.504667 0.000000 4 C 3.605725 2.559463 1.548959 0.000000 5 C 4.395849 3.156282 2.556257 1.503006 0.000000 6 C 5.021546 3.901911 3.663574 2.525717 1.333070 7 H 1.088575 2.114192 2.760687 3.886520 4.957752 8 H 1.086875 2.121434 3.504879 4.504585 5.096882 9 H 2.097085 1.090265 2.215855 2.906653 2.954658 10 H 2.619043 2.136646 1.097186 2.166116 3.474630 11 H 3.211306 2.141646 1.100660 2.165395 2.756591 12 H 4.441429 3.472281 2.154393 1.100334 2.130249 13 H 3.543458 2.783621 2.175529 1.096856 2.143022 14 H 4.858525 3.536462 2.851089 2.206379 1.092429 15 H 5.849376 4.694105 4.540873 3.511335 2.114060 16 H 5.023740 4.107790 4.008146 2.807311 2.122713 6 7 8 9 10 6 C 0.000000 7 H 5.679824 0.000000 8 H 5.535128 1.850759 0.000000 9 H 3.487505 3.076089 2.448394 0.000000 10 H 4.563962 2.410902 3.704308 3.095827 0.000000 11 H 4.007447 3.510593 4.132399 2.570611 1.761685 12 H 3.183721 4.526078 5.420937 3.919559 2.400322 13 H 2.659467 3.747578 4.365000 3.194305 2.531213 14 H 2.089972 5.449809 5.559860 3.238982 3.809181 15 H 1.087103 6.596434 6.267013 4.091438 5.508991 16 H 1.088066 5.619196 5.474567 3.803018 4.771634 11 12 13 14 15 11 H 0.000000 12 H 2.501897 0.000000 13 H 3.071819 1.764911 0.000000 14 H 2.606635 2.571559 3.096148 0.000000 15 H 4.712020 4.093806 3.743012 2.423938 0.000000 16 H 4.593135 3.496782 2.488050 3.077275 1.848794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594752 -0.679506 0.211119 2 6 0 -1.416080 -0.402957 -0.347350 3 6 0 -0.726656 0.930712 -0.247128 4 6 0 0.649694 0.873652 0.461166 5 6 0 1.696510 0.119019 -0.309376 6 6 0 2.421630 -0.899606 0.152877 7 1 0 -3.139260 0.070161 0.782527 8 1 0 -3.061333 -1.657123 0.122429 9 1 0 -0.890224 -1.179349 -0.903559 10 1 0 -1.371368 1.634776 0.293665 11 1 0 -0.582278 1.348414 -1.255162 12 1 0 0.992659 1.909059 0.606219 13 1 0 0.528557 0.435387 1.459336 14 1 0 1.868279 0.463291 -1.331810 15 1 0 3.172285 -1.386739 -0.464384 16 1 0 2.300608 -1.285760 1.162891 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3248250 1.8077206 1.5934182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3415008286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004365 0.000449 0.001101 Ang= 0.52 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611147949 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168669 -0.000523685 -0.000059237 2 6 0.000280107 0.000629737 0.000767881 3 6 0.000039888 0.000188011 0.000438955 4 6 -0.000421878 0.000030207 0.000088563 5 6 0.000481965 0.000387523 -0.000296802 6 6 0.000565682 -0.000984357 -0.000968160 7 1 -0.000569900 -0.000230968 -0.000073918 8 1 0.000059513 -0.000050006 0.000013438 9 1 0.000170466 0.000062407 -0.000039659 10 1 -0.000272889 -0.000049121 -0.000252056 11 1 0.000155512 0.000178010 -0.000232405 12 1 0.000054302 0.000201263 0.000016515 13 1 0.000235440 0.000057637 0.000104421 14 1 -0.000168163 0.000074261 -0.000013533 15 1 0.000138531 -0.000200158 0.000282386 16 1 -0.000579910 0.000229240 0.000223612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984357 RMS 0.000350117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581766 RMS 0.000212201 Search for a local minimum. Step number 48 out of a maximum of 98 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 45 46 47 48 DE= -7.89D-05 DEPred=-4.01D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.8954D+00 4.1767D-01 Trust test= 1.97D+00 RLast= 1.39D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00118 0.00265 0.00424 0.01158 0.01328 Eigenvalues --- 0.01874 0.02132 0.02423 0.02615 0.03286 Eigenvalues --- 0.04093 0.04131 0.05487 0.05620 0.06434 Eigenvalues --- 0.07300 0.08636 0.08890 0.09557 0.10016 Eigenvalues --- 0.11740 0.12809 0.13763 0.14436 0.15954 Eigenvalues --- 0.16761 0.19598 0.26577 0.30619 0.36127 Eigenvalues --- 0.36204 0.36491 0.36533 0.36557 0.36610 Eigenvalues --- 0.36658 0.36765 0.36802 0.39424 0.45725 Eigenvalues --- 0.47778 0.62567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.22272006D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46874 -1.71887 -0.24690 0.59559 -0.09856 Iteration 1 RMS(Cart)= 0.02117549 RMS(Int)= 0.00037791 Iteration 2 RMS(Cart)= 0.00034430 RMS(Int)= 0.00024738 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51953 0.00048 -0.00016 0.00007 -0.00008 2.51946 R2 9.48935 0.00020 -0.01934 -0.00309 -0.02246 9.46689 R3 2.05711 0.00006 0.00004 0.00005 0.00009 2.05719 R4 2.05390 0.00002 -0.00053 0.00034 -0.00019 2.05371 R5 2.84341 0.00035 0.00291 -0.00081 0.00235 2.84576 R6 2.06030 0.00006 -0.00053 0.00026 -0.00026 2.06004 R7 2.92711 0.00010 -0.00167 0.00096 -0.00059 2.92652 R8 2.07338 -0.00004 -0.00062 0.00023 -0.00038 2.07300 R9 2.07995 0.00029 0.00146 -0.00060 0.00086 2.08081 R10 2.84027 0.00051 -0.00138 0.00129 -0.00029 2.83998 R11 2.07933 0.00021 0.00038 -0.00037 0.00001 2.07934 R12 2.07276 0.00006 0.00070 -0.00046 0.00023 2.07299 R13 2.51914 0.00053 -0.00012 0.00049 0.00028 2.51941 R14 2.06439 0.00004 -0.00028 0.00001 -0.00026 2.06413 R15 2.05433 -0.00004 -0.00015 -0.00013 -0.00028 2.05405 R16 2.05615 0.00009 -0.00027 0.00025 -0.00002 2.05613 A1 0.49725 -0.00006 -0.02289 -0.00287 -0.02527 0.47198 A2 2.11674 0.00035 -0.00014 -0.00096 -0.00024 2.11650 A3 2.13163 -0.00009 0.00211 0.00092 0.00247 2.13410 A4 2.13644 0.00058 0.02121 0.00314 0.02371 2.16015 A5 1.96977 -0.00026 -0.00172 -0.00226 -0.00372 1.96605 A6 2.03481 -0.00026 -0.00197 0.00005 -0.00225 2.03257 A7 2.16640 -0.00002 -0.00071 0.00256 0.00113 2.16753 A8 2.08561 0.00018 0.00264 -0.00149 0.00152 2.08713 A9 2.03105 -0.00016 -0.00188 -0.00105 -0.00256 2.02849 A10 1.98771 -0.00016 -0.00106 -0.00030 -0.00079 1.98691 A11 1.90961 -0.00017 0.00023 0.00087 0.00092 1.91053 A12 1.91290 0.00016 -0.00367 0.00021 -0.00362 1.90929 A13 1.89693 0.00038 0.00723 -0.00061 0.00636 1.90328 A14 1.89253 -0.00014 -0.00208 0.00001 -0.00213 1.89040 A15 1.85977 -0.00007 -0.00058 -0.00019 -0.00071 1.85905 A16 1.98552 -0.00017 -0.00617 0.00066 -0.00542 1.98010 A17 1.87819 0.00013 0.00325 -0.00055 0.00266 1.88085 A18 1.90998 0.00012 0.00239 -0.00093 0.00142 1.91140 A19 1.89964 0.00002 0.00308 0.00084 0.00391 1.90356 A20 1.92074 -0.00002 -0.00163 -0.00007 -0.00174 1.91900 A21 1.86549 -0.00007 -0.00048 0.00002 -0.00044 1.86504 A22 2.19534 -0.00013 -0.00409 0.00030 -0.00386 2.19149 A23 2.01651 -0.00010 0.00291 -0.00089 0.00195 2.01846 A24 2.07125 0.00023 0.00149 0.00058 0.00199 2.07324 A25 0.96081 0.00023 0.00992 0.00341 0.01336 0.97416 A26 2.36889 0.00011 -0.01287 0.00014 -0.01282 2.35606 A27 1.46427 -0.00051 0.00005 -0.00547 -0.00538 1.45890 A28 2.11895 0.00006 0.00152 0.00129 0.00323 2.12219 A29 2.13243 -0.00035 -0.00190 -0.00244 -0.00449 2.12794 A30 2.03180 0.00029 0.00037 0.00116 0.00126 2.03305 D1 -1.76181 -0.00048 -0.03939 -0.01096 -0.05035 -1.81216 D2 1.36164 -0.00044 -0.03324 -0.00951 -0.04275 1.31888 D3 0.00554 0.00011 -0.00017 -0.00335 -0.00381 0.00173 D4 3.12899 0.00015 0.00599 -0.00191 0.00379 3.13277 D5 -3.13575 0.00000 -0.00844 -0.00098 -0.00938 3.13806 D6 -0.01230 0.00004 -0.00228 0.00047 -0.00178 -0.01408 D7 0.58322 -0.00019 -0.00635 -0.00447 -0.01148 0.57173 D8 -1.18269 -0.00044 -0.02483 -0.00945 -0.03455 -1.21724 D9 2.96968 -0.00034 -0.01847 -0.00503 -0.02401 2.94567 D10 -1.10748 0.00012 0.04042 0.00439 0.04496 -1.06252 D11 -2.87339 -0.00013 0.02194 -0.00059 0.02189 -2.85150 D12 1.27898 -0.00003 0.02830 0.00383 0.03243 1.31141 D13 2.60219 0.00011 0.01036 0.00285 0.01304 2.61524 D14 0.83628 -0.00013 -0.00812 -0.00213 -0.01002 0.82626 D15 -1.29453 -0.00004 -0.00176 0.00229 0.00052 -1.29401 D16 2.06523 0.00013 0.03822 0.00649 0.04451 2.10974 D17 -0.06132 -0.00013 0.02943 0.00684 0.03615 -0.02517 D18 -2.09465 -0.00005 0.03210 0.00646 0.03855 -2.05611 D19 -1.05874 0.00009 0.03219 0.00510 0.03711 -1.02163 D20 3.09790 -0.00017 0.02339 0.00545 0.02875 3.12664 D21 1.06456 -0.00009 0.02607 0.00506 0.03114 1.09571 D22 1.17425 0.00000 -0.00469 -0.00116 -0.00580 1.16845 D23 -3.00298 0.00001 -0.00240 -0.00006 -0.00243 -3.00541 D24 -0.98198 0.00006 0.00005 -0.00083 -0.00075 -0.98274 D25 -2.97539 -0.00004 0.00020 -0.00069 -0.00046 -2.97585 D26 -0.86943 -0.00003 0.00249 0.00040 0.00291 -0.86652 D27 1.15156 0.00001 0.00494 -0.00036 0.00459 1.15616 D28 -0.96030 0.00000 0.00221 -0.00123 0.00093 -0.95937 D29 1.14566 0.00001 0.00450 -0.00014 0.00430 1.14996 D30 -3.11653 0.00006 0.00695 -0.00090 0.00598 -3.11055 D31 -2.19584 0.00023 0.02103 0.00711 0.02813 -2.16771 D32 0.96007 0.00013 0.00416 0.00798 0.01205 0.97212 D33 1.99347 0.00016 0.01872 0.00678 0.02551 2.01899 D34 -1.13381 0.00006 0.00185 0.00766 0.00944 -1.12437 D35 -0.04547 0.00025 0.01841 0.00631 0.02477 -0.02070 D36 3.11044 0.00015 0.00153 0.00718 0.00869 3.11913 D37 0.94635 -0.00005 0.00310 -0.00113 0.00163 0.94798 D38 -3.12653 0.00012 -0.01143 -0.00067 -0.01219 -3.13873 D39 0.01036 0.00011 -0.01278 0.00094 -0.01179 -0.00143 D40 -2.20997 0.00005 0.02047 -0.00204 0.01816 -2.19181 D41 0.00034 0.00021 0.00594 -0.00158 0.00434 0.00468 D42 3.13724 0.00021 0.00459 0.00003 0.00474 -3.14121 Item Value Threshold Converged? Maximum Force 0.000582 0.000015 NO RMS Force 0.000212 0.000010 NO Maximum Displacement 0.082195 0.000060 NO RMS Displacement 0.021211 0.000040 NO Predicted change in Energy=-3.100435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540743 -0.786360 0.414134 2 6 0 -1.419553 -0.416223 -0.205104 3 6 0 -0.748839 0.918585 -0.014826 4 6 0 0.705707 0.819477 0.507461 5 6 0 1.654484 0.199018 -0.479159 6 6 0 2.423956 -0.865526 -0.250845 7 1 0 -3.047341 -0.121005 1.111097 8 1 0 -3.000328 -1.757561 0.250946 9 1 0 -0.930416 -1.107614 -0.891470 10 1 0 -1.338417 1.528039 0.681116 11 1 0 -0.736212 1.461312 -0.972816 12 1 0 1.047891 1.838322 0.743291 13 1 0 0.719908 0.253612 1.447121 14 1 0 1.697538 0.678637 -1.459571 15 1 0 3.091032 -1.259952 -1.013018 16 1 0 2.421334 -1.382628 0.706476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333239 0.000000 3 C 2.510332 1.505913 0.000000 4 C 3.623102 2.559577 1.548648 0.000000 5 C 4.401008 3.146955 2.551342 1.502852 0.000000 6 C 5.009661 3.869951 3.647655 2.523220 1.333217 7 H 1.088621 2.114056 2.762528 3.915898 4.973780 8 H 1.086775 2.122739 3.507363 4.521242 5.101816 9 H 2.097847 1.090126 2.215166 2.889219 2.925576 10 H 2.621699 2.138252 1.096982 2.170406 3.474189 11 H 3.198749 2.140438 1.101117 2.163863 2.748183 12 H 4.458205 3.474291 2.156129 1.100340 2.132992 13 H 3.574975 2.784927 2.176395 1.096980 2.141721 14 H 4.860043 3.533930 2.851250 2.207437 1.092289 15 H 5.829060 4.659397 4.526259 3.510791 2.115956 16 H 5.006317 4.064151 3.983197 2.798615 2.120234 6 7 8 9 10 6 C 0.000000 7 H 5.687204 0.000000 8 H 5.519998 1.849428 0.000000 9 H 3.423567 3.076531 2.451955 0.000000 10 H 4.555563 2.413431 3.707042 3.096152 0.000000 11 H 3.990248 3.491094 4.121281 2.577540 1.761419 12 H 3.192593 4.554687 5.436989 3.907003 2.407199 13 H 2.653175 3.800713 4.394975 3.169466 2.539218 14 H 2.091205 5.455423 5.561553 3.227936 3.810649 15 H 1.086954 6.594595 6.240985 4.026167 5.501182 16 H 1.088056 5.626884 5.453669 3.723344 4.754824 11 12 13 14 15 11 H 0.000000 12 H 2.504033 0.000000 13 H 3.071632 1.764725 0.000000 14 H 2.602432 2.572841 3.096008 0.000000 15 H 4.696242 4.105892 3.737030 2.428860 0.000000 16 H 4.569257 3.501745 2.474003 3.076435 1.849379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600513 -0.673912 0.200047 2 6 0 -1.404077 -0.410292 -0.325855 3 6 0 -0.720958 0.929362 -0.245544 4 6 0 0.658887 0.887344 0.456293 5 6 0 1.697790 0.120335 -0.312435 6 6 0 2.403348 -0.910405 0.153645 7 1 0 -3.165242 0.090539 0.730886 8 1 0 -3.066436 -1.652534 0.120708 9 1 0 -0.858694 -1.198775 -0.844724 10 1 0 -1.369599 1.639400 0.282170 11 1 0 -0.580216 1.329528 -1.261672 12 1 0 1.001179 1.924984 0.586247 13 1 0 0.546235 0.461320 1.460872 14 1 0 1.869490 0.454455 -1.338095 15 1 0 3.143047 -1.418080 -0.460016 16 1 0 2.273376 -1.285433 1.166723 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3030440 1.8179962 1.5959576 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4576040952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003848 0.000440 0.001333 Ang= 0.47 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611223824 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364423 -0.000167636 0.000061858 2 6 0.000279755 0.001226791 0.000671538 3 6 -0.000255218 -0.000403264 -0.000232965 4 6 -0.000464391 0.000185741 0.000387987 5 6 0.000346723 -0.000292576 -0.000363455 6 6 0.000474983 -0.000684511 -0.000717458 7 1 -0.000444785 -0.000222706 0.000016834 8 1 0.000312341 -0.000240905 -0.000052851 9 1 0.000099694 -0.000074612 -0.000044493 10 1 -0.000097195 -0.000018628 -0.000014364 11 1 0.000103256 0.000189108 -0.000045658 12 1 0.000012254 0.000157878 -0.000145869 13 1 0.000119505 0.000128620 0.000086573 14 1 0.000014922 0.000256495 0.000037952 15 1 0.000238443 -0.000065965 0.000214548 16 1 -0.000375865 0.000026170 0.000139823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226791 RMS 0.000333276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605171 RMS 0.000184713 Search for a local minimum. Step number 49 out of a maximum of 98 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 46 47 48 49 DE= -7.59D-05 DEPred=-3.10D-05 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.8954D+00 4.6084D-01 Trust test= 2.45D+00 RLast= 1.54D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00127 0.00250 0.00321 0.01136 0.01206 Eigenvalues --- 0.01803 0.02063 0.02401 0.02654 0.03292 Eigenvalues --- 0.03966 0.04086 0.05409 0.05619 0.06401 Eigenvalues --- 0.07403 0.08471 0.08920 0.09741 0.10006 Eigenvalues --- 0.11715 0.13020 0.13178 0.14559 0.15891 Eigenvalues --- 0.16367 0.20250 0.26407 0.29874 0.36117 Eigenvalues --- 0.36198 0.36441 0.36530 0.36553 0.36609 Eigenvalues --- 0.36628 0.36714 0.36849 0.39420 0.46581 Eigenvalues --- 0.47764 0.61561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-8.44834634D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05725 -1.56316 0.30236 0.46220 -0.25865 Iteration 1 RMS(Cart)= 0.01604355 RMS(Int)= 0.00014333 Iteration 2 RMS(Cart)= 0.00014773 RMS(Int)= 0.00005495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51946 0.00028 -0.00010 0.00009 0.00003 2.51948 R2 9.46689 0.00033 -0.02282 -0.01804 -0.04088 9.42600 R3 2.05719 0.00008 0.00004 0.00005 0.00010 2.05729 R4 2.05371 0.00009 -0.00007 0.00000 -0.00007 2.05363 R5 2.84576 -0.00024 0.00099 -0.00132 -0.00029 2.84547 R6 2.06004 0.00012 0.00016 -0.00012 0.00004 2.06008 R7 2.92652 0.00011 0.00077 -0.00040 0.00038 2.92690 R8 2.07300 0.00003 -0.00049 0.00022 -0.00027 2.07273 R9 2.08081 0.00014 0.00008 0.00006 0.00014 2.08095 R10 2.83998 0.00061 0.00053 0.00060 0.00115 2.84113 R11 2.07934 0.00012 -0.00041 0.00001 -0.00040 2.07894 R12 2.07299 0.00001 -0.00014 0.00008 -0.00006 2.07293 R13 2.51941 0.00034 0.00040 -0.00014 0.00023 2.51964 R14 2.06413 0.00008 0.00000 -0.00007 -0.00007 2.06405 R15 2.05405 0.00002 -0.00048 0.00007 -0.00041 2.05364 R16 2.05613 0.00011 0.00019 -0.00007 0.00012 2.05625 A1 0.47198 0.00014 -0.01096 0.00073 -0.01004 0.46193 A2 2.11650 0.00034 0.00144 0.00004 0.00142 2.11792 A3 2.13410 -0.00030 0.00054 -0.00025 0.00023 2.13434 A4 2.16015 0.00053 0.01534 0.00462 0.02007 2.18021 A5 1.96605 -0.00052 -0.00588 -0.00458 -0.01038 1.95567 A6 2.03257 -0.00004 -0.00199 0.00021 -0.00166 2.03090 A7 2.16753 0.00008 0.00328 0.00201 0.00525 2.17278 A8 2.08713 -0.00001 -0.00029 -0.00162 -0.00188 2.08524 A9 2.02849 -0.00007 -0.00299 -0.00038 -0.00334 2.02514 A10 1.98691 -0.00016 -0.00115 -0.00159 -0.00264 1.98427 A11 1.91053 0.00000 0.00080 0.00064 0.00140 1.91193 A12 1.90929 0.00015 -0.00197 0.00073 -0.00128 1.90800 A13 1.90328 0.00005 0.00432 -0.00082 0.00349 1.90678 A14 1.89040 0.00001 -0.00184 0.00112 -0.00079 1.88961 A15 1.85905 -0.00004 -0.00009 0.00002 -0.00005 1.85900 A16 1.98010 0.00005 -0.00359 0.00003 -0.00358 1.97652 A17 1.88085 0.00003 0.00218 -0.00027 0.00192 1.88276 A18 1.91140 -0.00003 0.00099 -0.00025 0.00074 1.91214 A19 1.90356 -0.00004 0.00188 -0.00016 0.00172 1.90528 A20 1.91900 -0.00002 -0.00104 0.00021 -0.00080 1.91820 A21 1.86504 0.00000 -0.00016 0.00045 0.00029 1.86533 A22 2.19149 0.00016 -0.00200 0.00028 -0.00172 2.18976 A23 2.01846 -0.00026 0.00016 -0.00011 0.00005 2.01851 A24 2.07324 0.00010 0.00181 -0.00017 0.00163 2.07487 A25 0.97416 0.00005 0.00983 0.00520 0.01502 0.98919 A26 2.35606 0.00026 -0.00694 0.00032 -0.00674 2.34933 A27 1.45890 -0.00034 -0.00733 -0.00404 -0.01139 1.44751 A28 2.12219 0.00007 0.00382 -0.00123 0.00274 2.12493 A29 2.12794 -0.00019 -0.00506 0.00142 -0.00364 2.12429 A30 2.03305 0.00012 0.00125 -0.00019 0.00091 2.03396 D1 -1.81216 -0.00042 -0.03243 -0.00919 -0.04163 -1.85380 D2 1.31888 -0.00045 -0.02962 -0.00840 -0.03801 1.28087 D3 0.00173 0.00012 -0.00168 0.00101 -0.00065 0.00108 D4 3.13277 0.00009 0.00113 0.00179 0.00298 3.13576 D5 3.13806 0.00005 -0.00393 0.00077 -0.00325 3.13481 D6 -0.01408 0.00002 -0.00112 0.00155 0.00038 -0.01370 D7 0.57173 -0.00024 -0.01204 -0.00463 -0.01667 0.55506 D8 -1.21724 -0.00027 -0.02966 -0.00719 -0.03678 -1.25403 D9 2.94567 -0.00020 -0.01996 -0.00260 -0.02263 2.92303 D10 -1.06252 -0.00008 0.02165 0.00374 0.02535 -1.03717 D11 -2.85150 -0.00011 0.00404 0.00118 0.00524 -2.84626 D12 1.31141 -0.00003 0.01374 0.00577 0.01939 1.33080 D13 2.61524 0.00003 0.00717 0.00351 0.01075 2.62599 D14 0.82626 0.00001 -0.01045 0.00096 -0.00936 0.81690 D15 -1.29401 0.00008 -0.00075 0.00555 0.00479 -1.28922 D16 2.10974 -0.00014 0.02125 0.00152 0.02283 2.13256 D17 -0.02517 -0.00009 0.01585 0.00322 0.01909 -0.00608 D18 -2.05611 -0.00012 0.01662 0.00242 0.01909 -2.03702 D19 -1.02163 -0.00011 0.01852 0.00077 0.01931 -1.00232 D20 3.12664 -0.00006 0.01312 0.00247 0.01558 -3.14097 D21 1.09571 -0.00009 0.01389 0.00167 0.01557 1.11128 D22 1.16845 0.00002 -0.00371 -0.00208 -0.00575 1.16270 D23 -3.00541 0.00002 -0.00209 -0.00244 -0.00452 -3.00993 D24 -0.98274 0.00003 -0.00056 -0.00218 -0.00273 -0.98547 D25 -2.97585 -0.00006 -0.00024 -0.00296 -0.00316 -2.97901 D26 -0.86652 -0.00006 0.00138 -0.00332 -0.00193 -0.86845 D27 1.15616 -0.00005 0.00291 -0.00307 -0.00014 1.15601 D28 -0.95937 -0.00008 0.00097 -0.00277 -0.00179 -0.96116 D29 1.14996 -0.00008 0.00258 -0.00313 -0.00056 1.14940 D30 -3.11055 -0.00007 0.00411 -0.00288 0.00123 -3.10933 D31 -2.16771 0.00019 0.01762 0.00808 0.02568 -2.14203 D32 0.97212 0.00018 0.00759 0.00972 0.01731 0.98943 D33 2.01899 0.00014 0.01587 0.00850 0.02438 2.04337 D34 -1.12437 0.00013 0.00585 0.01015 0.01601 -1.10836 D35 -0.02070 0.00018 0.01556 0.00793 0.02349 0.00279 D36 3.11913 0.00017 0.00554 0.00957 0.01512 3.13424 D37 0.94798 -0.00016 0.00073 -0.00190 -0.00128 0.94670 D38 -3.13873 0.00015 -0.00682 0.00038 -0.00644 3.13802 D39 -0.00143 0.00013 -0.00532 0.00044 -0.00483 -0.00626 D40 -2.19181 -0.00015 0.01102 -0.00359 0.00734 -2.18446 D41 0.00468 0.00015 0.00347 -0.00131 0.00218 0.00686 D42 -3.14121 0.00014 0.00496 -0.00125 0.00379 -3.13742 Item Value Threshold Converged? Maximum Force 0.000605 0.000015 NO RMS Force 0.000185 0.000010 NO Maximum Displacement 0.055978 0.000060 NO RMS Displacement 0.016064 0.000040 NO Predicted change in Energy=-2.134946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536359 -0.792717 0.408646 2 6 0 -1.406952 -0.418476 -0.192977 3 6 0 -0.745967 0.921755 -0.008062 4 6 0 0.710985 0.830959 0.509601 5 6 0 1.654512 0.206008 -0.480138 6 6 0 2.406330 -0.872431 -0.257593 7 1 0 -3.062605 -0.126590 1.090223 8 1 0 -2.986018 -1.768288 0.244137 9 1 0 -0.902187 -1.112143 -0.865627 10 1 0 -1.338799 1.530746 0.685293 11 1 0 -0.737991 1.459715 -0.968874 12 1 0 1.052040 1.851423 0.738984 13 1 0 0.731686 0.269026 1.451462 14 1 0 1.702420 0.689818 -1.458220 15 1 0 3.067193 -1.276069 -1.020047 16 1 0 2.391712 -1.392601 0.698029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333254 0.000000 3 C 2.513674 1.505760 0.000000 4 C 3.632046 2.557413 1.548848 0.000000 5 C 4.398953 3.137675 2.549010 1.503460 0.000000 6 C 4.988026 3.840751 3.635705 2.522761 1.333337 7 H 1.088673 2.114944 2.769850 3.936243 4.982756 8 H 1.086736 2.122854 3.509667 4.527073 5.094795 9 H 2.096741 1.090146 2.212818 2.875625 2.902212 10 H 2.628528 2.139035 1.096841 2.173059 3.474633 11 H 3.194548 2.139422 1.101192 2.163504 2.744943 12 H 4.469586 3.473850 2.157589 1.100128 2.134625 13 H 3.590944 2.783992 2.177091 1.096950 2.141649 14 H 4.863162 3.535159 2.855058 2.207982 1.092251 15 H 5.802980 4.630062 4.516053 3.511567 2.117480 16 H 4.972875 4.021524 3.962303 2.793666 2.118276 6 7 8 9 10 6 C 0.000000 7 H 5.681738 0.000000 8 H 5.489236 1.848486 0.000000 9 H 3.372454 3.076373 2.450399 0.000000 10 H 4.548658 2.425333 3.713701 3.095294 0.000000 11 H 3.978892 3.487130 4.116433 2.579161 1.761330 12 H 3.201039 4.578888 5.445465 3.895703 2.412846 13 H 2.651080 3.831926 4.407903 3.153739 2.542805 14 H 2.092276 5.465030 5.560734 3.222143 3.814554 15 H 1.086738 6.583993 6.203370 3.975763 5.495376 16 H 1.088120 5.613036 5.409911 3.656972 4.739497 11 12 13 14 15 11 H 0.000000 12 H 2.504880 0.000000 13 H 3.071761 1.764718 0.000000 14 H 2.605342 2.569052 3.096069 0.000000 15 H 4.686849 4.115366 3.735006 2.432963 0.000000 16 H 4.550748 3.509999 2.466648 3.075875 1.849768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598250 -0.675759 0.192168 2 6 0 -1.394059 -0.409647 -0.314461 3 6 0 -0.717097 0.933502 -0.243837 4 6 0 0.664514 0.898050 0.455323 5 6 0 1.698271 0.121859 -0.312313 6 6 0 2.383465 -0.923387 0.152184 7 1 0 -3.180019 0.090183 0.702153 8 1 0 -3.056231 -1.658271 0.115226 9 1 0 -0.835549 -1.201219 -0.814360 10 1 0 -1.368173 1.645608 0.277762 11 1 0 -0.577996 1.325446 -1.263472 12 1 0 1.008456 1.936004 0.576314 13 1 0 0.555353 0.479214 1.463271 14 1 0 1.877315 0.457141 -1.336296 15 1 0 3.116828 -1.443417 -0.458345 16 1 0 2.238958 -1.298394 1.163368 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2425673 1.8319736 1.6011167 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5786191978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000815 0.000476 0.001020 Ang= 0.16 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611270701 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468333 0.000280144 0.000248816 2 6 0.000165331 0.000839816 0.000171072 3 6 -0.000348098 -0.000558043 -0.000201722 4 6 -0.000322867 0.000075589 0.000203064 5 6 0.000151199 -0.000377452 -0.000291239 6 6 0.000206939 -0.000470372 -0.000339629 7 1 -0.000294599 -0.000160163 0.000079004 8 1 0.000431628 -0.000304378 -0.000103686 9 1 0.000089181 -0.000136739 -0.000019647 10 1 -0.000015331 0.000050300 0.000136872 11 1 0.000069837 0.000209333 -0.000017479 12 1 0.000009363 0.000210017 -0.000174302 13 1 0.000029731 0.000128008 0.000101827 14 1 0.000146941 0.000284848 0.000058288 15 1 0.000311087 0.000002620 0.000086839 16 1 -0.000162008 -0.000073529 0.000061923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839816 RMS 0.000259396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571951 RMS 0.000163843 Search for a local minimum. Step number 50 out of a maximum of 98 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 46 47 48 49 50 DE= -4.69D-05 DEPred=-2.13D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.8954D+00 3.5918D-01 Trust test= 2.20D+00 RLast= 1.20D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00118 0.00204 0.00293 0.01109 0.01210 Eigenvalues --- 0.01784 0.01974 0.02467 0.02647 0.03275 Eigenvalues --- 0.03789 0.04079 0.05110 0.05616 0.06160 Eigenvalues --- 0.07337 0.08204 0.08962 0.09662 0.09998 Eigenvalues --- 0.11458 0.12157 0.13198 0.14966 0.15842 Eigenvalues --- 0.16109 0.19178 0.26235 0.29551 0.36091 Eigenvalues --- 0.36168 0.36469 0.36531 0.36552 0.36612 Eigenvalues --- 0.36636 0.36715 0.36818 0.39507 0.45713 Eigenvalues --- 0.47743 0.61108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-7.19250528D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.97385 -2.63811 0.16695 0.86529 -0.36798 Iteration 1 RMS(Cart)= 0.01871053 RMS(Int)= 0.00020456 Iteration 2 RMS(Cart)= 0.00021155 RMS(Int)= 0.00010259 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51948 0.00014 0.00046 -0.00007 0.00044 2.51993 R2 9.42600 0.00032 -0.03875 -0.00538 -0.04420 9.38181 R3 2.05729 0.00009 0.00018 0.00009 0.00027 2.05756 R4 2.05363 0.00011 0.00026 -0.00009 0.00018 2.05381 R5 2.84547 -0.00030 -0.00252 0.00026 -0.00234 2.84313 R6 2.06008 0.00014 0.00027 0.00019 0.00045 2.06053 R7 2.92690 0.00009 0.00152 0.00009 0.00164 2.92854 R8 2.07273 0.00012 0.00017 0.00013 0.00030 2.07303 R9 2.08095 0.00012 -0.00054 0.00068 0.00014 2.08109 R10 2.84113 0.00046 0.00285 0.00006 0.00306 2.84418 R11 2.07894 0.00016 -0.00074 0.00058 -0.00016 2.07878 R12 2.07293 0.00002 -0.00039 0.00030 -0.00009 2.07284 R13 2.51964 0.00027 0.00045 0.00037 0.00092 2.52056 R14 2.06405 0.00008 0.00001 0.00006 0.00007 2.06412 R15 2.05364 0.00013 -0.00030 0.00045 0.00015 2.05379 R16 2.05625 0.00009 0.00026 -0.00008 0.00018 2.05643 A1 0.46193 0.00019 -0.00530 -0.00077 -0.00613 0.45581 A2 2.11792 0.00028 0.00186 0.00168 0.00357 2.12150 A3 2.13434 -0.00040 -0.00047 -0.00261 -0.00303 2.13130 A4 2.18021 0.00039 0.02051 0.00242 0.02281 2.20302 A5 1.95567 -0.00057 -0.01411 -0.00344 -0.01756 1.93811 A6 2.03090 0.00011 -0.00141 0.00094 -0.00053 2.03037 A7 2.17278 0.00005 0.00812 -0.00075 0.00769 2.18047 A8 2.08524 -0.00005 -0.00471 0.00085 -0.00404 2.08120 A9 2.02514 0.00000 -0.00337 -0.00012 -0.00366 2.02148 A10 1.98427 -0.00016 -0.00293 -0.00024 -0.00325 1.98102 A11 1.91193 0.00011 0.00161 0.00092 0.00256 1.91449 A12 1.90800 0.00012 0.00043 0.00060 0.00108 1.90908 A13 1.90678 -0.00008 0.00068 -0.00032 0.00043 1.90721 A14 1.88961 0.00004 0.00015 -0.00086 -0.00071 1.88891 A15 1.85900 -0.00002 0.00019 -0.00011 0.00005 1.85905 A16 1.97652 0.00018 -0.00066 0.00092 0.00036 1.97687 A17 1.88276 -0.00003 0.00017 0.00030 0.00042 1.88318 A18 1.91214 -0.00012 -0.00026 -0.00090 -0.00115 1.91099 A19 1.90528 -0.00006 0.00007 -0.00067 -0.00065 1.90463 A20 1.91820 -0.00002 -0.00012 0.00023 0.00009 1.91829 A21 1.86533 0.00004 0.00088 0.00008 0.00098 1.86631 A22 2.18976 0.00021 0.00066 -0.00121 -0.00042 2.18934 A23 2.01851 -0.00022 -0.00178 0.00064 -0.00109 2.01742 A24 2.07487 0.00001 0.00089 0.00056 0.00150 2.07637 A25 0.98919 -0.00001 0.01582 0.00391 0.01951 1.00870 A26 2.34933 0.00030 -0.00077 0.00396 0.00326 2.35259 A27 1.44751 -0.00019 -0.01615 -0.00510 -0.02128 1.42623 A28 2.12493 0.00005 0.00210 -0.00033 0.00135 2.12628 A29 2.12429 -0.00006 -0.00239 -0.00003 -0.00225 2.12204 A30 2.03396 0.00001 0.00029 0.00036 0.00090 2.03486 D1 -1.85380 -0.00025 -0.04238 -0.00126 -0.04365 -1.89745 D2 1.28087 -0.00031 -0.03949 -0.00489 -0.04439 1.23648 D3 0.00108 0.00010 0.00001 0.00091 0.00095 0.00203 D4 3.13576 0.00004 0.00290 -0.00271 0.00021 3.13596 D5 3.13481 0.00009 0.00018 0.00254 0.00280 3.13761 D6 -0.01370 0.00002 0.00307 -0.00109 0.00206 -0.01164 D7 0.55506 -0.00016 -0.02004 0.00256 -0.01717 0.53789 D8 -1.25403 -0.00009 -0.03595 0.00144 -0.03455 -1.28858 D9 2.92303 -0.00003 -0.01934 0.00463 -0.01455 2.90849 D10 -1.03717 -0.00016 0.02079 0.00396 0.02491 -1.01227 D11 -2.84626 -0.00009 0.00487 0.00283 0.00753 -2.83874 D12 1.33080 -0.00003 0.02149 0.00602 0.02753 1.35833 D13 2.62599 -0.00002 0.01273 0.00406 0.01687 2.64286 D14 0.81690 0.00005 -0.00319 0.00293 -0.00051 0.81639 D15 -1.28922 0.00011 0.01343 0.00612 0.01950 -1.26972 D16 2.13256 -0.00016 0.01716 0.00085 0.01809 2.15065 D17 -0.00608 -0.00002 0.01712 0.00074 0.01791 0.01183 D18 -2.03702 -0.00013 0.01575 0.00001 0.01577 -2.02124 D19 -1.00232 -0.00009 0.01439 0.00436 0.01881 -0.98351 D20 -3.14097 0.00004 0.01435 0.00425 0.01863 -3.12234 D21 1.11128 -0.00006 0.01297 0.00352 0.01649 1.12778 D22 1.16270 -0.00003 -0.00478 0.00191 -0.00287 1.15983 D23 -3.00993 -0.00001 -0.00503 0.00186 -0.00317 -3.01310 D24 -0.98547 -0.00004 -0.00400 0.00163 -0.00239 -0.98785 D25 -2.97901 -0.00006 -0.00421 0.00270 -0.00150 -2.98051 D26 -0.86845 -0.00004 -0.00446 0.00265 -0.00180 -0.87025 D27 1.15601 -0.00006 -0.00343 0.00242 -0.00102 1.15499 D28 -0.96116 -0.00011 -0.00355 0.00192 -0.00160 -0.96276 D29 1.14940 -0.00009 -0.00379 0.00187 -0.00190 1.14750 D30 -3.10933 -0.00012 -0.00276 0.00165 -0.00112 -3.11044 D31 -2.14203 0.00016 0.02730 0.00667 0.03393 -2.10810 D32 0.98943 0.00018 0.02707 0.00612 0.03320 1.02263 D33 2.04337 0.00012 0.02750 0.00616 0.03362 2.07699 D34 -1.10836 0.00014 0.02728 0.00561 0.03289 -1.07547 D35 0.00279 0.00011 0.02647 0.00633 0.03276 0.03555 D36 3.13424 0.00014 0.02625 0.00578 0.03203 -3.11691 D37 0.94670 -0.00020 -0.00465 -0.00460 -0.00911 0.93759 D38 3.13802 0.00015 -0.00133 0.00153 0.00027 3.13829 D39 -0.00626 0.00006 0.00130 -0.00071 0.00057 -0.00569 D40 -2.18446 -0.00023 -0.00439 -0.00403 -0.00834 -2.19281 D41 0.00686 0.00012 -0.00108 0.00210 0.00104 0.00790 D42 -3.13742 0.00004 0.00155 -0.00014 0.00133 -3.13609 Item Value Threshold Converged? Maximum Force 0.000572 0.000015 NO RMS Force 0.000164 0.000010 NO Maximum Displacement 0.081015 0.000060 NO RMS Displacement 0.018712 0.000040 NO Predicted change in Energy=-7.147587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531764 -0.799823 0.406677 2 6 0 -1.396939 -0.418582 -0.180705 3 6 0 -0.745216 0.925983 -0.004670 4 6 0 0.714546 0.842750 0.508930 5 6 0 1.657988 0.213509 -0.480630 6 6 0 2.386490 -0.882845 -0.265272 7 1 0 -3.078873 -0.135900 1.074056 8 1 0 -2.964601 -1.783341 0.243758 9 1 0 -0.877007 -1.115979 -0.838161 10 1 0 -1.338324 1.536495 0.687364 11 1 0 -0.741475 1.459269 -0.968196 12 1 0 1.053865 1.865458 0.730340 13 1 0 0.738879 0.286465 1.453995 14 1 0 1.724829 0.710947 -1.450773 15 1 0 3.048760 -1.289321 -1.025107 16 1 0 2.348841 -1.414951 0.683231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333488 0.000000 3 C 2.517809 1.504522 0.000000 4 C 3.639647 2.554393 1.549715 0.000000 5 C 4.400929 3.134018 2.551381 1.505077 0.000000 6 C 4.964638 3.812744 3.625927 2.524374 1.333824 7 H 1.088814 2.117366 2.781582 3.958175 4.997698 8 H 1.086830 2.121391 3.511100 4.528001 5.087286 9 H 2.094707 1.090385 2.209453 2.860824 2.884712 10 H 2.638459 2.139932 1.097002 2.174257 3.477411 11 H 3.193572 2.139182 1.101267 2.163791 2.747191 12 H 4.479421 3.471783 2.158598 1.100041 2.135497 13 H 3.601944 2.780478 2.176976 1.096902 2.143096 14 H 4.883762 3.554482 2.870292 2.208728 1.092286 15 H 5.782029 4.608192 4.510334 3.513908 2.118773 16 H 4.926983 3.971146 3.940351 2.792582 2.117484 6 7 8 9 10 6 C 0.000000 7 H 5.676435 0.000000 8 H 5.450153 1.848382 0.000000 9 H 3.321591 3.076580 2.444170 0.000000 10 H 4.542571 2.444575 3.723288 3.094456 0.000000 11 H 3.970360 3.489811 4.114078 2.582088 1.761553 12 H 3.212522 4.604682 5.449638 3.882966 2.415083 13 H 2.652883 3.859790 4.411863 3.135589 2.542650 14 H 2.093652 5.492492 5.575272 3.237669 3.825711 15 H 1.086818 6.579115 6.165596 3.934036 5.492203 16 H 1.088216 5.590062 5.344297 3.579122 4.722948 11 12 13 14 15 11 H 0.000000 12 H 2.504647 0.000000 13 H 3.071470 1.765251 0.000000 14 H 2.622122 2.557409 3.096766 0.000000 15 H 4.682292 4.124783 3.736924 2.436196 0.000000 16 H 4.531931 3.527076 2.465943 3.076168 1.850430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595751 -0.679232 0.182749 2 6 0 -1.385723 -0.405639 -0.306302 3 6 0 -0.714374 0.939249 -0.241873 4 6 0 0.668704 0.906785 0.456454 5 6 0 1.702916 0.125753 -0.308824 6 6 0 2.361915 -0.939986 0.148346 7 1 0 -3.196566 0.083040 0.676182 8 1 0 -3.039156 -1.668645 0.107555 9 1 0 -0.814218 -1.199148 -0.788657 10 1 0 -1.365641 1.653000 0.277573 11 1 0 -0.575650 1.327769 -1.262949 12 1 0 1.013594 1.944965 0.571888 13 1 0 0.559278 0.492381 1.466151 14 1 0 1.903809 0.476803 -1.323464 15 1 0 3.097009 -1.462797 -0.457855 16 1 0 2.191414 -1.328945 1.150272 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1709233 1.8453562 1.6048447 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6286286348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001152 0.000829 0.001064 Ang= -0.20 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611314009 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261598 0.000566180 0.000402270 2 6 -0.000093214 -0.000180420 -0.000327259 3 6 -0.000030562 -0.000106596 0.000043312 4 6 -0.000033744 -0.000186577 -0.000199394 5 6 -0.000140435 -0.000224137 0.000184879 6 6 -0.000174546 0.000049864 -0.000201718 7 1 -0.000085045 -0.000081471 0.000018368 8 1 0.000334466 -0.000178108 -0.000112640 9 1 0.000035671 -0.000044935 -0.000006923 10 1 0.000011021 -0.000010023 0.000088492 11 1 -0.000019988 0.000120645 -0.000025230 12 1 0.000014362 0.000115577 -0.000095089 13 1 0.000063864 0.000088202 0.000090757 14 1 0.000167769 0.000125976 0.000056372 15 1 0.000185766 0.000020765 0.000092059 16 1 0.000026213 -0.000074942 -0.000008257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566180 RMS 0.000164821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337465 RMS 0.000082726 Search for a local minimum. Step number 51 out of a maximum of 98 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 47 48 49 50 51 DE= -4.33D-05 DEPred=-7.15D-06 R= 6.06D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.8954D+00 4.2580D-01 Trust test= 6.06D+00 RLast= 1.42D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00116 0.00186 0.00292 0.01109 0.01331 Eigenvalues --- 0.01764 0.01900 0.02489 0.02575 0.03175 Eigenvalues --- 0.03496 0.04081 0.04647 0.05605 0.05972 Eigenvalues --- 0.07117 0.08029 0.08778 0.09460 0.10002 Eigenvalues --- 0.11223 0.11845 0.13307 0.14332 0.15879 Eigenvalues --- 0.16011 0.17600 0.26211 0.29723 0.36077 Eigenvalues --- 0.36155 0.36454 0.36530 0.36551 0.36610 Eigenvalues --- 0.36631 0.36662 0.36813 0.39209 0.45006 Eigenvalues --- 0.47708 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.19230071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67180 -1.07715 0.26603 0.23834 -0.09902 Iteration 1 RMS(Cart)= 0.00781948 RMS(Int)= 0.00008017 Iteration 2 RMS(Cart)= 0.00005083 RMS(Int)= 0.00006836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 -0.00001 0.00023 0.00002 0.00024 2.52017 R2 9.38181 0.00008 -0.01057 -0.00803 -0.01859 9.36321 R3 2.05756 0.00000 0.00013 -0.00021 -0.00008 2.05748 R4 2.05381 0.00005 0.00014 -0.00001 0.00013 2.05394 R5 2.84313 -0.00002 -0.00163 0.00054 -0.00117 2.84197 R6 2.06053 0.00005 0.00027 -0.00008 0.00019 2.06072 R7 2.92854 0.00003 0.00082 -0.00032 0.00047 2.92901 R8 2.07303 0.00004 0.00035 -0.00018 0.00017 2.07320 R9 2.08109 0.00008 0.00001 0.00015 0.00015 2.08125 R10 2.84418 -0.00009 0.00138 -0.00082 0.00061 2.84479 R11 2.07878 0.00009 0.00007 0.00002 0.00009 2.07887 R12 2.07284 0.00004 -0.00003 0.00007 0.00004 2.07289 R13 2.52056 -0.00007 0.00042 -0.00046 0.00000 2.52056 R14 2.06412 0.00002 0.00008 -0.00012 -0.00004 2.06409 R15 2.05379 0.00004 0.00031 -0.00019 0.00011 2.05390 R16 2.05643 0.00003 0.00005 -0.00004 0.00001 2.05644 A1 0.45581 0.00007 0.00078 0.00124 0.00184 0.45765 A2 2.12150 0.00016 0.00150 0.00082 0.00217 2.12366 A3 2.13130 -0.00031 -0.00216 -0.00133 -0.00335 2.12795 A4 2.20302 0.00016 0.00531 0.00087 0.00630 2.20932 A5 1.93811 -0.00034 -0.00674 -0.00143 -0.00826 1.92985 A6 2.03037 0.00015 0.00067 0.00050 0.00119 2.03157 A7 2.18047 0.00002 0.00251 -0.00059 0.00215 2.18262 A8 2.08120 -0.00001 -0.00183 0.00051 -0.00143 2.07977 A9 2.02148 -0.00001 -0.00069 0.00007 -0.00073 2.02075 A10 1.98102 -0.00008 -0.00096 0.00003 -0.00107 1.97995 A11 1.91449 0.00005 0.00103 -0.00064 0.00044 1.91493 A12 1.90908 0.00004 0.00154 -0.00007 0.00150 1.91058 A13 1.90721 -0.00003 -0.00183 0.00048 -0.00129 1.90591 A14 1.88891 0.00004 0.00021 0.00033 0.00056 1.88947 A15 1.85905 -0.00001 0.00006 -0.00012 -0.00009 1.85896 A16 1.97687 0.00017 0.00194 0.00001 0.00194 1.97881 A17 1.88318 -0.00005 -0.00069 0.00018 -0.00051 1.88267 A18 1.91099 -0.00003 -0.00121 0.00087 -0.00033 1.91067 A19 1.90463 -0.00006 -0.00131 -0.00017 -0.00147 1.90316 A20 1.91829 -0.00005 0.00060 -0.00039 0.00021 1.91849 A21 1.86631 0.00002 0.00057 -0.00052 0.00005 1.86636 A22 2.18934 0.00015 0.00067 0.00020 0.00086 2.19020 A23 2.01742 -0.00006 -0.00076 0.00028 -0.00046 2.01696 A24 2.07637 -0.00008 0.00011 -0.00048 -0.00036 2.07601 A25 1.00870 -0.00003 0.00602 0.00203 0.00801 1.01671 A26 2.35259 0.00018 0.00567 0.00141 0.00716 2.35975 A27 1.42623 -0.00002 -0.00894 -0.00214 -0.01106 1.41517 A28 2.12628 0.00006 -0.00080 0.00095 -0.00003 2.12625 A29 2.12204 0.00000 0.00065 -0.00031 0.00037 2.12241 A30 2.03486 -0.00006 0.00015 -0.00065 -0.00034 2.03452 D1 -1.89745 0.00002 -0.00898 0.00148 -0.00750 -1.90494 D2 1.23648 -0.00003 -0.01121 0.00100 -0.01020 1.22628 D3 0.00203 0.00006 0.00065 0.00181 0.00249 0.00452 D4 3.13596 0.00001 -0.00157 0.00132 -0.00022 3.13574 D5 3.13761 0.00008 0.00344 0.00046 0.00391 3.14152 D6 -0.01164 0.00004 0.00122 -0.00003 0.00120 -0.01044 D7 0.53789 0.00005 -0.00281 0.00169 -0.00094 0.53695 D8 -1.28858 0.00006 -0.00423 -0.00091 -0.00512 -1.29371 D9 2.90849 0.00011 0.00243 0.00176 0.00434 2.91282 D10 -1.01227 -0.00007 0.00477 0.00055 0.00534 -1.00692 D11 -2.83874 -0.00006 0.00335 -0.00204 0.00116 -2.83757 D12 1.35833 -0.00001 0.01001 0.00062 0.01062 1.36895 D13 2.64286 -0.00002 0.00664 0.00063 0.00731 2.65017 D14 0.81639 -0.00001 0.00521 -0.00197 0.00313 0.81952 D15 -1.26972 0.00004 0.01187 0.00070 0.01259 -1.25714 D16 2.15065 -0.00005 0.00084 -0.00168 -0.00080 2.14986 D17 0.01183 0.00001 0.00313 -0.00185 0.00130 0.01313 D18 -2.02124 -0.00003 0.00159 -0.00129 0.00029 -2.02096 D19 -0.98351 0.00000 0.00301 -0.00121 0.00183 -0.98168 D20 -3.12234 0.00006 0.00529 -0.00139 0.00393 -3.11841 D21 1.12778 0.00002 0.00376 -0.00083 0.00292 1.13069 D22 1.15983 -0.00002 0.00117 -0.00116 -0.00002 1.15980 D23 -3.01310 -0.00002 0.00026 -0.00124 -0.00101 -3.01410 D24 -0.98785 -0.00004 -0.00008 -0.00131 -0.00141 -0.98926 D25 -2.98051 -0.00003 0.00047 -0.00160 -0.00115 -2.98166 D26 -0.87025 -0.00003 -0.00044 -0.00169 -0.00213 -0.87238 D27 1.15499 -0.00006 -0.00078 -0.00175 -0.00253 1.15246 D28 -0.96276 -0.00004 -0.00033 -0.00132 -0.00164 -0.96440 D29 1.14750 -0.00004 -0.00123 -0.00140 -0.00262 1.14488 D30 -3.11044 -0.00007 -0.00157 -0.00147 -0.00302 -3.11347 D31 -2.10810 0.00003 0.01081 0.00324 0.01404 -2.09406 D32 1.02263 0.00008 0.01483 0.00363 0.01846 1.04109 D33 2.07699 0.00002 0.01134 0.00313 0.01446 2.09145 D34 -1.07547 0.00008 0.01536 0.00352 0.01888 -1.05659 D35 0.03555 0.00007 0.01107 0.00409 0.01514 0.05069 D36 -3.11691 0.00012 0.01509 0.00448 0.01956 -3.09734 D37 0.93759 -0.00008 -0.00589 -0.00120 -0.00699 0.93060 D38 3.13829 0.00012 0.00339 0.00084 0.00425 -3.14065 D39 -0.00569 0.00000 0.00289 -0.00041 0.00244 -0.00325 D40 -2.19281 -0.00013 -0.01001 -0.00160 -0.01154 -2.20435 D41 0.00790 0.00006 -0.00073 0.00043 -0.00031 0.00759 D42 -3.13609 -0.00005 -0.00124 -0.00082 -0.00211 -3.13820 Item Value Threshold Converged? Maximum Force 0.000337 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.037402 0.000060 NO RMS Displacement 0.007816 0.000040 NO Predicted change in Energy=-4.195305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528958 -0.802272 0.409033 2 6 0 -1.395449 -0.417717 -0.179016 3 6 0 -0.745997 0.927683 -0.006273 4 6 0 0.714189 0.846170 0.507151 5 6 0 1.660076 0.215752 -0.479810 6 6 0 2.378709 -0.887664 -0.267388 7 1 0 -3.080868 -0.140540 1.074561 8 1 0 -2.953989 -1.789501 0.247542 9 1 0 -0.873117 -1.115934 -0.833862 10 1 0 -1.338400 1.538481 0.686255 11 1 0 -0.743627 1.460597 -0.970103 12 1 0 1.052900 1.869810 0.725396 13 1 0 0.738536 0.292870 1.453993 14 1 0 1.740905 0.721734 -1.444432 15 1 0 3.046040 -1.291570 -1.024247 16 1 0 2.329049 -1.427766 0.676035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333615 0.000000 3 C 2.518765 1.503904 0.000000 4 C 3.639367 2.553195 1.549965 0.000000 5 C 4.401639 3.134963 2.553482 1.505398 0.000000 6 C 4.954799 3.804330 3.623183 2.525217 1.333822 7 H 1.088771 2.118707 2.785844 3.962071 5.001956 8 H 1.086899 2.119621 3.510376 4.524344 5.083274 9 H 2.094035 1.090486 2.208491 2.857920 2.883714 10 H 2.640721 2.139780 1.097092 2.173590 3.478531 11 H 3.195310 2.139802 1.101349 2.164492 2.750966 12 H 4.479935 3.470613 2.158466 1.100089 2.134735 13 H 3.601083 2.779486 2.176972 1.096925 2.143544 14 H 4.897924 3.568801 2.880173 2.208690 1.092267 15 H 5.777050 4.604873 4.510089 3.514633 2.118803 16 H 4.905381 3.952618 3.933140 2.794115 2.117700 6 7 8 9 10 6 C 0.000000 7 H 5.671508 0.000000 8 H 5.432875 1.849089 0.000000 9 H 3.308681 3.076953 2.439909 0.000000 10 H 4.540100 2.450732 3.725327 3.094052 0.000000 11 H 3.969523 3.493850 4.114790 2.583377 1.761631 12 H 3.216683 4.609931 5.447391 3.880141 2.414462 13 H 2.654615 3.862598 4.407554 3.133119 2.540597 14 H 2.093415 5.508025 5.586690 3.253141 3.832626 15 H 1.086879 6.577908 6.153513 3.927707 5.491659 16 H 1.088221 5.575211 5.312715 3.553997 4.716874 11 12 13 14 15 11 H 0.000000 12 H 2.503934 0.000000 13 H 3.071911 1.765338 0.000000 14 H 2.635110 2.549429 3.096698 0.000000 15 H 4.683901 4.126522 3.738543 2.435842 0.000000 16 H 4.527002 3.536241 2.468914 3.076141 1.850293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593589 -0.680904 0.180666 2 6 0 -1.383957 -0.403152 -0.307363 3 6 0 -0.713937 0.941649 -0.241712 4 6 0 0.668776 0.908165 0.457843 5 6 0 1.705655 0.128151 -0.305493 6 6 0 2.353967 -0.946472 0.146123 7 1 0 -3.199295 0.077794 0.673534 8 1 0 -3.029884 -1.673502 0.104859 9 1 0 -0.810169 -1.195937 -0.788424 10 1 0 -1.364886 1.654455 0.279617 11 1 0 -0.575138 1.332788 -1.261867 12 1 0 1.013783 1.946331 0.573502 13 1 0 0.557843 0.493981 1.467491 14 1 0 1.921433 0.491156 -1.312824 15 1 0 3.094323 -1.464899 -0.457543 16 1 0 2.170506 -1.346789 1.141268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1431813 1.8500660 1.6062950 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6409411251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 0.000407 0.000313 Ang= -0.16 deg. ExpMin= 1.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611324874 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015563 0.000389065 0.000222891 2 6 -0.000167745 -0.000481261 -0.000354453 3 6 0.000056120 0.000192711 0.000158773 4 6 0.000126011 -0.000176951 -0.000226376 5 6 -0.000142096 0.000070134 0.000238418 6 6 -0.000100534 0.000050998 -0.000124966 7 1 -0.000020883 -0.000051377 0.000016138 8 1 0.000112843 -0.000053490 -0.000033454 9 1 0.000009746 0.000011185 0.000001119 10 1 -0.000016291 -0.000023389 0.000025773 11 1 -0.000005495 0.000010138 -0.000006678 12 1 0.000004663 0.000042918 -0.000031376 13 1 0.000022508 0.000041789 0.000041066 14 1 0.000051185 0.000033685 -0.000007135 15 1 0.000070950 -0.000013897 0.000066461 16 1 0.000014581 -0.000042258 0.000013796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481261 RMS 0.000137329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184592 RMS 0.000044538 Search for a local minimum. Step number 52 out of a maximum of 98 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 47 48 49 50 51 52 DE= -1.09D-05 DEPred=-4.20D-06 R= 2.59D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 3.8954D+00 1.7282D-01 Trust test= 2.59D+00 RLast= 5.76D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00120 0.00172 0.00271 0.00935 0.01202 Eigenvalues --- 0.01687 0.02029 0.02166 0.02596 0.03070 Eigenvalues --- 0.03376 0.04054 0.04607 0.05595 0.06053 Eigenvalues --- 0.06669 0.08039 0.08650 0.09587 0.09980 Eigenvalues --- 0.10835 0.11763 0.13074 0.13642 0.15851 Eigenvalues --- 0.16030 0.17069 0.26197 0.29635 0.36076 Eigenvalues --- 0.36162 0.36438 0.36530 0.36551 0.36609 Eigenvalues --- 0.36630 0.36654 0.36808 0.38973 0.45473 Eigenvalues --- 0.47814 0.61268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-6.03715021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52043 -0.61517 -0.01904 0.12853 -0.01475 Iteration 1 RMS(Cart)= 0.00516307 RMS(Int)= 0.00002557 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00002062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 -0.00005 0.00008 -0.00012 -0.00004 2.52013 R2 9.36321 -0.00001 -0.00117 -0.01340 -0.01456 9.34865 R3 2.05748 -0.00001 -0.00008 -0.00003 -0.00011 2.05737 R4 2.05394 0.00001 0.00006 0.00004 0.00010 2.05404 R5 2.84197 0.00018 -0.00032 0.00061 0.00028 2.84224 R6 2.06072 0.00000 0.00005 -0.00005 0.00000 2.06072 R7 2.92901 0.00003 0.00004 0.00031 0.00034 2.92935 R8 2.07320 0.00001 0.00008 -0.00002 0.00007 2.07327 R9 2.08125 0.00001 0.00006 -0.00005 0.00001 2.08126 R10 2.84479 -0.00018 -0.00011 -0.00021 -0.00031 2.84448 R11 2.07887 0.00004 0.00011 0.00004 0.00015 2.07902 R12 2.07289 0.00002 0.00004 0.00000 0.00004 2.07293 R13 2.52056 0.00002 -0.00011 0.00020 0.00010 2.52066 R14 2.06409 0.00002 -0.00002 0.00009 0.00007 2.06415 R15 2.05390 0.00000 0.00009 -0.00003 0.00006 2.05396 R16 2.05644 0.00003 -0.00003 0.00014 0.00011 2.05655 A1 0.45765 0.00001 0.00231 0.00377 0.00601 0.46366 A2 2.12366 0.00007 0.00062 -0.00011 0.00047 2.12413 A3 2.12795 -0.00011 -0.00145 -0.00014 -0.00154 2.12641 A4 2.20932 0.00004 -0.00082 -0.00167 -0.00248 2.20684 A5 1.92985 -0.00009 -0.00151 -0.00086 -0.00241 1.92744 A6 2.03157 0.00004 0.00083 0.00026 0.00107 2.03264 A7 2.18262 -0.00003 -0.00019 -0.00041 -0.00056 2.18206 A8 2.07977 0.00003 -0.00013 0.00039 0.00024 2.08001 A9 2.02075 0.00000 0.00031 0.00001 0.00030 2.02105 A10 1.97995 -0.00004 0.00004 -0.00028 -0.00029 1.97965 A11 1.91493 0.00000 -0.00016 0.00019 0.00004 1.91498 A12 1.91058 0.00000 0.00077 -0.00012 0.00067 1.91125 A13 1.90591 0.00003 -0.00102 0.00006 -0.00094 1.90497 A14 1.88947 0.00000 0.00042 -0.00004 0.00039 1.88986 A15 1.85896 0.00000 -0.00006 0.00022 0.00016 1.85912 A16 1.97881 0.00007 0.00130 0.00000 0.00132 1.98013 A17 1.88267 -0.00002 -0.00048 0.00010 -0.00038 1.88229 A18 1.91067 -0.00001 -0.00013 -0.00046 -0.00060 1.91007 A19 1.90316 -0.00002 -0.00084 0.00044 -0.00041 1.90275 A20 1.91849 -0.00002 0.00016 -0.00003 0.00013 1.91862 A21 1.86636 0.00000 -0.00011 -0.00004 -0.00015 1.86621 A22 2.19020 0.00003 0.00062 -0.00062 -0.00001 2.19019 A23 2.01696 0.00000 -0.00011 0.00021 0.00010 2.01706 A24 2.07601 -0.00003 -0.00049 0.00040 -0.00008 2.07593 A25 1.01671 0.00001 0.00081 0.00310 0.00391 1.02062 A26 2.35975 0.00006 0.00400 0.00044 0.00446 2.36422 A27 1.41517 -0.00001 -0.00252 -0.00347 -0.00596 1.40920 A28 2.12625 0.00004 -0.00041 0.00080 0.00035 2.12660 A29 2.12241 -0.00001 0.00075 -0.00086 -0.00012 2.12229 A30 2.03452 -0.00003 -0.00034 0.00007 -0.00023 2.03428 D1 -1.90494 0.00008 0.00423 0.00383 0.00805 -1.89689 D2 1.22628 0.00006 0.00259 0.00274 0.00532 1.23160 D3 0.00452 0.00002 0.00122 0.00002 0.00127 0.00578 D4 3.13574 0.00000 -0.00042 -0.00107 -0.00147 3.13427 D5 3.14152 0.00004 0.00200 0.00063 0.00264 -3.13903 D6 -0.01044 0.00002 0.00036 -0.00047 -0.00010 -0.01054 D7 0.53695 0.00009 0.00286 0.00108 0.00398 0.54093 D8 -1.29371 0.00005 0.00428 -0.00264 0.00166 -1.29205 D9 2.91282 0.00009 0.00586 0.00079 0.00669 2.91952 D10 -1.00692 -0.00001 -0.00180 -0.00509 -0.00690 -1.01382 D11 -2.83757 -0.00005 -0.00038 -0.00881 -0.00923 -2.84680 D12 1.36895 -0.00002 0.00119 -0.00539 -0.00419 1.36476 D13 2.65017 0.00001 0.00117 -0.00038 0.00079 2.65096 D14 0.81952 -0.00003 0.00259 -0.00410 -0.00154 0.81798 D15 -1.25714 0.00000 0.00417 -0.00067 0.00350 -1.25364 D16 2.14986 0.00002 -0.00407 -0.00464 -0.00871 2.14115 D17 0.01313 0.00000 -0.00266 -0.00467 -0.00732 0.00580 D18 -2.02096 0.00000 -0.00295 -0.00497 -0.00793 -2.02888 D19 -0.98168 0.00004 -0.00248 -0.00358 -0.00606 -0.98774 D20 -3.11841 0.00002 -0.00107 -0.00361 -0.00467 -3.12308 D21 1.13069 0.00002 -0.00136 -0.00391 -0.00527 1.12542 D22 1.15980 -0.00002 0.00083 -0.00231 -0.00148 1.15832 D23 -3.01410 -0.00002 0.00025 -0.00168 -0.00143 -3.01553 D24 -0.98926 -0.00004 -0.00021 -0.00192 -0.00213 -0.99139 D25 -2.98166 -0.00002 -0.00010 -0.00221 -0.00232 -2.98398 D26 -0.87238 -0.00001 -0.00068 -0.00159 -0.00227 -0.87465 D27 1.15246 -0.00003 -0.00114 -0.00183 -0.00297 1.14949 D28 -0.96440 0.00000 -0.00048 -0.00194 -0.00242 -0.96682 D29 1.14488 0.00000 -0.00106 -0.00132 -0.00237 1.14251 D30 -3.11347 -0.00001 -0.00152 -0.00155 -0.00307 -3.11653 D31 -2.09406 0.00001 0.00159 0.00345 0.00504 -2.08902 D32 1.04109 0.00002 0.00467 0.00220 0.00689 1.04798 D33 2.09145 0.00001 0.00194 0.00301 0.00496 2.09641 D34 -1.05659 0.00002 0.00503 0.00177 0.00680 -1.04979 D35 0.05069 0.00003 0.00247 0.00283 0.00530 0.05599 D36 -3.09734 0.00004 0.00555 0.00158 0.00714 -3.09020 D37 0.93060 -0.00001 -0.00260 -0.00155 -0.00410 0.92650 D38 -3.14065 0.00005 0.00274 -0.00029 0.00245 -3.13820 D39 -0.00325 -0.00001 0.00159 -0.00051 0.00108 -0.00217 D40 -2.20435 -0.00003 -0.00578 -0.00026 -0.00600 -2.21035 D41 0.00759 0.00004 -0.00044 0.00100 0.00055 0.00813 D42 -3.13820 -0.00003 -0.00159 0.00078 -0.00082 -3.13902 Item Value Threshold Converged? Maximum Force 0.000185 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.019345 0.000060 NO RMS Displacement 0.005163 0.000040 NO Predicted change in Energy=-1.941960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524850 -0.804147 0.411853 2 6 0 -1.395997 -0.416258 -0.182876 3 6 0 -0.746934 0.929327 -0.008849 4 6 0 0.713063 0.847399 0.505595 5 6 0 1.660628 0.216126 -0.478961 6 6 0 2.374803 -0.890175 -0.266176 7 1 0 -3.073357 -0.145585 1.083223 8 1 0 -2.947726 -1.792343 0.250279 9 1 0 -0.876346 -1.112083 -0.842386 10 1 0 -1.339185 1.539100 0.684767 11 1 0 -0.744425 1.463735 -0.971859 12 1 0 1.051803 1.871232 0.723295 13 1 0 0.735801 0.295219 1.453156 14 1 0 1.748342 0.724940 -1.441531 15 1 0 3.045569 -1.293653 -1.020267 16 1 0 2.318811 -1.432698 0.675571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333593 0.000000 3 C 2.518513 1.504050 0.000000 4 C 3.635997 2.553224 1.550147 0.000000 5 C 4.399174 3.135368 2.554606 1.505235 0.000000 6 C 4.947093 3.801377 3.622436 2.525108 1.333876 7 H 1.088715 2.118916 2.785731 3.956848 4.998186 8 H 1.086951 2.118748 3.509718 4.520486 5.079632 9 H 2.094160 1.090488 2.208820 2.860567 2.886599 10 H 2.640282 2.139966 1.097127 2.173080 3.478994 11 H 3.198103 2.140424 1.101357 2.164951 2.753862 12 H 4.477398 3.470660 2.158396 1.100169 2.134353 13 H 3.595102 2.779813 2.176707 1.096947 2.143510 14 H 4.902378 3.573991 2.884571 2.208641 1.092303 15 H 5.772361 4.604188 4.510840 3.514675 2.119082 16 H 4.891388 3.945869 3.930189 2.793950 2.117728 6 7 8 9 10 6 C 0.000000 7 H 5.661955 0.000000 8 H 5.423094 1.849700 0.000000 9 H 3.309264 3.077165 2.438705 0.000000 10 H 4.538654 2.450363 3.724875 3.094380 0.000000 11 H 3.970952 3.498171 4.117062 2.582442 1.761769 12 H 3.217880 4.605870 5.444424 3.881917 2.414254 13 H 2.654730 3.852381 4.401499 3.138316 2.538352 14 H 2.093444 5.511894 5.590347 3.259235 3.836251 15 H 1.086910 6.571452 6.146751 3.930143 5.491602 16 H 1.088280 5.558625 5.295907 3.551903 4.713025 11 12 13 14 15 11 H 0.000000 12 H 2.503205 0.000000 13 H 3.072002 1.765325 0.000000 14 H 2.642025 2.546689 3.096629 0.000000 15 H 4.687172 4.126937 3.738631 2.436181 0.000000 16 H 4.526231 3.538862 2.469060 3.076192 1.850236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589850 -0.682743 0.182219 2 6 0 -1.383771 -0.401355 -0.312418 3 6 0 -0.714225 0.943603 -0.241972 4 6 0 0.667995 0.907978 0.458852 5 6 0 1.706348 0.129323 -0.303549 6 6 0 2.349926 -0.949220 0.145647 7 1 0 -3.193078 0.072335 0.683490 8 1 0 -3.024070 -1.676126 0.104085 9 1 0 -0.811920 -1.191170 -0.800622 10 1 0 -1.365274 1.654241 0.282257 11 1 0 -0.575075 1.338939 -1.260468 12 1 0 1.013137 1.945939 0.576695 13 1 0 0.555157 0.492450 1.467760 14 1 0 1.929059 0.497864 -1.307394 15 1 0 3.093476 -1.465392 -0.456078 16 1 0 2.160050 -1.354594 1.137601 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1220550 1.8534002 1.6082644 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6563994913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001014 0.000140 0.000057 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611328087 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076700 0.000162279 0.000106207 2 6 -0.000045090 -0.000276506 -0.000201230 3 6 0.000108865 0.000153466 0.000103370 4 6 0.000052292 -0.000090865 -0.000121254 5 6 -0.000029889 0.000069681 0.000150035 6 6 -0.000071393 0.000085932 -0.000048585 7 1 -0.000054927 -0.000051091 -0.000005767 8 1 -0.000017426 0.000020593 0.000028756 9 1 -0.000021838 0.000037000 -0.000011896 10 1 -0.000034538 -0.000045035 -0.000008426 11 1 -0.000003589 -0.000028031 0.000004046 12 1 -0.000002217 -0.000007358 -0.000025504 13 1 0.000024792 0.000016108 0.000010227 14 1 0.000009393 -0.000007349 -0.000002634 15 1 -0.000006156 -0.000020535 0.000034803 16 1 0.000015020 -0.000018289 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276506 RMS 0.000078381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133040 RMS 0.000027259 Search for a local minimum. Step number 53 out of a maximum of 98 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 47 48 49 50 51 52 53 DE= -3.21D-06 DEPred=-1.94D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 3.8954D+00 1.0750D-01 Trust test= 1.65D+00 RLast= 3.58D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00108 0.00165 0.00221 0.00744 0.01179 Eigenvalues --- 0.01763 0.01949 0.02326 0.02591 0.03080 Eigenvalues --- 0.03318 0.04101 0.04643 0.05604 0.06080 Eigenvalues --- 0.06345 0.08021 0.08706 0.09315 0.10015 Eigenvalues --- 0.10938 0.11812 0.13196 0.14054 0.15844 Eigenvalues --- 0.16003 0.17243 0.26199 0.29578 0.36085 Eigenvalues --- 0.36165 0.36438 0.36530 0.36546 0.36601 Eigenvalues --- 0.36628 0.36663 0.36808 0.39160 0.44266 Eigenvalues --- 0.47912 0.61268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.24459786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59937 -0.41338 -0.43785 0.40348 -0.15162 Iteration 1 RMS(Cart)= 0.00365034 RMS(Int)= 0.00003517 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00003299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52013 0.00002 -0.00009 0.00011 0.00002 2.52015 R2 9.34865 -0.00001 -0.00725 -0.00186 -0.00912 9.33953 R3 2.05737 -0.00001 -0.00013 0.00002 -0.00011 2.05727 R4 2.05404 -0.00002 0.00003 -0.00003 0.00000 2.05403 R5 2.84224 0.00009 0.00049 0.00008 0.00060 2.84285 R6 2.06072 -0.00003 -0.00007 -0.00008 -0.00015 2.06057 R7 2.92935 -0.00001 -0.00006 -0.00004 -0.00009 2.92927 R8 2.07327 -0.00001 -0.00005 -0.00001 -0.00006 2.07321 R9 2.08126 -0.00002 0.00002 -0.00011 -0.00009 2.08118 R10 2.84448 -0.00013 -0.00067 0.00000 -0.00070 2.84379 R11 2.07902 -0.00001 0.00009 -0.00008 0.00000 2.07902 R12 2.07293 0.00000 0.00005 -0.00004 0.00001 2.07294 R13 2.52066 -0.00004 -0.00014 0.00000 -0.00016 2.52050 R14 2.06415 0.00000 0.00001 -0.00001 0.00000 2.06415 R15 2.05396 -0.00002 -0.00004 0.00000 -0.00004 2.05392 R16 2.05655 0.00000 0.00004 -0.00002 0.00002 2.05657 A1 0.46366 -0.00002 0.00397 0.00049 0.00451 0.46817 A2 2.12413 0.00006 0.00000 0.00038 0.00048 2.12462 A3 2.12641 0.00000 -0.00075 0.00037 -0.00045 2.12596 A4 2.20684 0.00003 -0.00302 0.00006 -0.00306 2.20378 A5 1.92744 0.00003 -0.00013 0.00053 0.00045 1.92789 A6 2.03264 -0.00005 0.00075 -0.00075 -0.00004 2.03260 A7 2.18206 -0.00001 -0.00108 -0.00016 -0.00136 2.18070 A8 2.08001 0.00002 0.00061 0.00006 0.00073 2.08074 A9 2.02105 -0.00001 0.00046 0.00010 0.00062 2.02166 A10 1.97965 0.00001 0.00004 0.00033 0.00044 1.98010 A11 1.91498 -0.00004 -0.00032 -0.00039 -0.00074 1.91424 A12 1.91125 -0.00002 0.00022 -0.00024 -0.00004 1.91121 A13 1.90497 0.00005 -0.00038 0.00020 -0.00022 1.90476 A14 1.88986 -0.00001 0.00040 -0.00012 0.00028 1.89014 A15 1.85912 0.00001 0.00006 0.00021 0.00028 1.85940 A16 1.98013 0.00001 0.00052 0.00020 0.00074 1.98087 A17 1.88229 -0.00001 -0.00014 -0.00013 -0.00028 1.88201 A18 1.91007 0.00001 -0.00002 -0.00006 -0.00009 1.90998 A19 1.90275 -0.00001 -0.00009 -0.00016 -0.00027 1.90248 A20 1.91862 -0.00001 -0.00003 0.00001 -0.00002 1.91860 A21 1.86621 0.00000 -0.00028 0.00014 -0.00014 1.86608 A22 2.19019 -0.00001 0.00000 -0.00005 -0.00005 2.19014 A23 2.01706 0.00002 0.00026 0.00003 0.00028 2.01734 A24 2.07593 -0.00001 -0.00025 0.00002 -0.00023 2.07570 A25 1.02062 0.00001 0.00120 0.00095 0.00215 1.02277 A26 2.36422 0.00000 0.00217 0.00020 0.00235 2.36656 A27 1.40920 0.00000 -0.00200 -0.00095 -0.00295 1.40625 A28 2.12660 0.00002 0.00028 -0.00001 0.00032 2.12692 A29 2.12229 0.00000 0.00001 0.00029 0.00029 2.12258 A30 2.03428 -0.00002 -0.00029 -0.00028 -0.00062 2.03366 D1 -1.89689 0.00006 0.00811 0.00100 0.00909 -1.88780 D2 1.23160 0.00006 0.00671 0.00130 0.00798 1.23957 D3 0.00578 0.00002 0.00088 0.00039 0.00127 0.00706 D4 3.13427 0.00002 -0.00052 0.00069 0.00015 3.13442 D5 -3.13903 0.00001 0.00111 -0.00018 0.00094 -3.13809 D6 -0.01054 0.00001 -0.00030 0.00012 -0.00018 -0.01072 D7 0.54093 0.00006 0.00401 0.00099 0.00492 0.54585 D8 -1.29205 0.00002 0.00317 0.00023 0.00337 -1.28868 D9 2.91952 0.00005 0.00505 0.00159 0.00658 2.92609 D10 -1.01382 0.00001 -0.00557 -0.00016 -0.00574 -1.01956 D11 -2.84680 -0.00003 -0.00642 -0.00093 -0.00728 -2.85409 D12 1.36476 0.00000 -0.00453 0.00044 -0.00408 1.36069 D13 2.65096 0.00001 -0.00079 0.00037 -0.00044 2.65051 D14 0.81798 -0.00002 -0.00163 -0.00039 -0.00199 0.81599 D15 -1.25364 0.00000 0.00025 0.00097 0.00122 -1.25242 D16 2.14115 0.00002 -0.00647 -0.00088 -0.00738 2.13376 D17 0.00580 -0.00001 -0.00576 -0.00109 -0.00687 -0.00106 D18 -2.02888 0.00001 -0.00577 -0.00098 -0.00676 -2.03564 D19 -0.98774 0.00003 -0.00510 -0.00117 -0.00630 -0.99404 D20 -3.12308 -0.00001 -0.00440 -0.00138 -0.00579 -3.12887 D21 1.12542 0.00001 -0.00441 -0.00127 -0.00568 1.11974 D22 1.15832 -0.00001 -0.00104 -0.00011 -0.00113 1.15719 D23 -3.01553 -0.00001 -0.00093 -0.00028 -0.00120 -3.01673 D24 -0.99139 -0.00001 -0.00135 -0.00022 -0.00156 -0.99295 D25 -2.98398 -0.00002 -0.00171 -0.00024 -0.00194 -2.98592 D26 -0.87465 -0.00002 -0.00159 -0.00041 -0.00200 -0.87665 D27 1.14949 -0.00002 -0.00201 -0.00035 -0.00236 1.14713 D28 -0.96682 0.00001 -0.00162 0.00006 -0.00157 -0.96839 D29 1.14251 0.00001 -0.00151 -0.00011 -0.00163 1.14088 D30 -3.11653 0.00001 -0.00193 -0.00005 -0.00200 -3.11853 D31 -2.08902 0.00001 0.00098 0.00172 0.00271 -2.08631 D32 1.04798 0.00000 0.00182 0.00124 0.00307 1.05104 D33 2.09641 0.00001 0.00089 0.00187 0.00276 2.09917 D34 -1.04979 0.00001 0.00173 0.00139 0.00312 -1.04666 D35 0.05599 0.00002 0.00130 0.00179 0.00310 0.05909 D36 -3.09020 0.00002 0.00214 0.00131 0.00346 -3.08674 D37 0.92650 0.00001 -0.00166 -0.00101 -0.00269 0.92381 D38 -3.13820 0.00000 0.00121 -0.00047 0.00074 -3.13746 D39 -0.00217 -0.00001 0.00023 -0.00020 0.00003 -0.00213 D40 -2.21035 0.00001 -0.00253 -0.00052 -0.00307 -2.21342 D41 0.00813 0.00001 0.00034 0.00002 0.00037 0.00850 D42 -3.13902 -0.00001 -0.00065 0.00029 -0.00034 -3.13936 Item Value Threshold Converged? Maximum Force 0.000133 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.016016 0.000060 NO RMS Displacement 0.003653 0.000040 NO Predicted change in Energy=-7.891166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521829 -0.805147 0.414102 2 6 0 -1.396607 -0.415680 -0.186473 3 6 0 -0.747282 0.929912 -0.010724 4 6 0 0.712311 0.847933 0.504718 5 6 0 1.661056 0.216493 -0.478028 6 6 0 2.372833 -0.891167 -0.264797 7 1 0 -3.066770 -0.148635 1.090274 8 1 0 -2.945280 -1.793052 0.252266 9 1 0 -0.880328 -1.109245 -0.850861 10 1 0 -1.340168 1.538366 0.683461 11 1 0 -0.744544 1.465379 -0.973092 12 1 0 1.050809 1.871902 0.722167 13 1 0 0.734168 0.296419 1.452694 14 1 0 1.752452 0.726338 -1.439709 15 1 0 3.045405 -1.294722 -1.017204 16 1 0 2.313774 -1.434962 0.676041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333604 0.000000 3 C 2.517921 1.504370 0.000000 4 C 3.633256 2.553821 1.550101 0.000000 5 C 4.397292 3.135914 2.554885 1.504867 0.000000 6 C 4.942269 3.800119 3.621602 2.524670 1.333793 7 H 1.088658 2.119160 2.784867 3.951895 4.994520 8 H 1.086948 2.118498 3.509258 4.518463 5.078379 9 H 2.094549 1.090408 2.209456 2.864375 2.890540 10 H 2.638358 2.139688 1.097097 2.172859 3.479044 11 H 3.199741 2.140640 1.101311 2.165084 2.755307 12 H 4.474957 3.471095 2.158149 1.100171 2.133834 13 H 3.590771 2.781035 2.176603 1.096952 2.143174 14 H 4.904237 3.576504 2.886540 2.208501 1.092303 15 H 5.769092 4.603728 4.510707 3.514335 2.119175 16 H 4.883476 3.943323 3.928656 2.793859 2.117833 6 7 8 9 10 6 C 0.000000 7 H 5.654808 0.000000 8 H 5.418771 1.849628 0.000000 9 H 3.312715 3.077549 2.438956 0.000000 10 H 4.537422 2.447984 3.722991 3.094421 0.000000 11 H 3.971527 3.500751 4.118509 2.581098 1.761892 12 H 3.218135 4.601361 5.442556 3.884707 2.414438 13 H 2.654309 3.844027 4.398323 3.144654 2.537128 14 H 2.093230 5.512830 5.592745 3.263072 3.838168 15 H 1.086888 6.566100 6.143956 3.933631 5.491075 16 H 1.088291 5.547655 5.288238 3.555251 4.710841 11 12 13 14 15 11 H 0.000000 12 H 2.502490 0.000000 13 H 3.072051 1.765242 0.000000 14 H 2.645544 2.545256 3.096405 0.000000 15 H 4.688691 4.126904 3.738174 2.436170 0.000000 16 H 4.526028 3.540135 2.469013 3.076149 1.849873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587250 -0.683400 0.184124 2 6 0 -1.383967 -0.400600 -0.316510 3 6 0 -0.714198 0.944404 -0.242323 4 6 0 0.667495 0.907643 0.459379 5 6 0 1.706688 0.130061 -0.302243 6 6 0 2.347647 -0.950479 0.145649 7 1 0 -3.187503 0.069569 0.691975 8 1 0 -3.022127 -1.676345 0.104132 9 1 0 -0.814887 -1.188126 -0.811424 10 1 0 -1.365899 1.653122 0.283631 11 1 0 -0.574815 1.342384 -1.259707 12 1 0 1.012567 1.945485 0.578483 13 1 0 0.553705 0.491347 1.467870 14 1 0 1.933022 0.501156 -1.304334 15 1 0 3.092712 -1.465721 -0.454960 16 1 0 2.154747 -1.358647 1.135884 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1108859 1.8553020 1.6096873 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6721768666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 0.000051 0.000048 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329178 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082166 -0.000022047 -0.000041771 2 6 0.000010534 0.000014904 0.000013296 3 6 0.000023406 -0.000005052 -0.000004918 4 6 -0.000013805 0.000001393 0.000029575 5 6 0.000029617 0.000046203 -0.000014378 6 6 0.000041491 -0.000029577 0.000012229 7 1 -0.000029965 -0.000013879 0.000011020 8 1 -0.000056338 0.000013936 0.000040499 9 1 -0.000016891 0.000003067 -0.000009998 10 1 -0.000012065 -0.000003603 -0.000005622 11 1 0.000005102 -0.000005731 -0.000000232 12 1 -0.000007221 0.000002356 -0.000006388 13 1 0.000003416 -0.000000435 -0.000000725 14 1 -0.000015609 -0.000003500 -0.000006244 15 1 -0.000024257 -0.000008174 -0.000020016 16 1 -0.000019582 0.000010137 0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082166 RMS 0.000023250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049298 RMS 0.000012081 Search for a local minimum. Step number 54 out of a maximum of 98 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 47 48 49 50 51 52 53 54 DE= -1.09D-06 DEPred=-7.89D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 3.8954D+00 8.6313D-02 Trust test= 1.38D+00 RLast= 2.88D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00095 0.00168 0.00217 0.00800 0.01190 Eigenvalues --- 0.01743 0.01866 0.02299 0.02516 0.03047 Eigenvalues --- 0.03242 0.04096 0.04567 0.05583 0.05873 Eigenvalues --- 0.06559 0.07954 0.08649 0.09150 0.10030 Eigenvalues --- 0.10882 0.11832 0.13351 0.13806 0.15854 Eigenvalues --- 0.16011 0.17278 0.26192 0.29616 0.36081 Eigenvalues --- 0.36145 0.36427 0.36530 0.36543 0.36609 Eigenvalues --- 0.36627 0.36658 0.36809 0.39098 0.43669 Eigenvalues --- 0.47978 0.61319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.56313317D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29000 -0.30547 -0.14098 0.22392 -0.06746 Iteration 1 RMS(Cart)= 0.00102331 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52015 0.00001 0.00000 -0.00002 -0.00002 2.52012 R2 9.33953 0.00000 -0.00249 -0.00135 -0.00384 9.33570 R3 2.05727 0.00001 0.00000 0.00003 0.00003 2.05730 R4 2.05403 0.00000 -0.00001 0.00002 0.00001 2.05404 R5 2.84285 0.00000 0.00020 -0.00008 0.00011 2.84296 R6 2.06057 0.00000 -0.00004 0.00001 -0.00003 2.06054 R7 2.92927 -0.00001 0.00001 -0.00001 0.00000 2.92926 R8 2.07321 0.00000 -0.00002 0.00001 -0.00002 2.07320 R9 2.08118 0.00000 -0.00004 0.00001 -0.00003 2.08115 R10 2.84379 0.00002 -0.00009 0.00004 -0.00005 2.84373 R11 2.07902 0.00000 -0.00003 0.00001 -0.00002 2.07901 R12 2.07294 0.00000 -0.00001 0.00000 -0.00001 2.07293 R13 2.52050 0.00003 0.00002 0.00001 0.00003 2.52053 R14 2.06415 0.00000 0.00001 -0.00001 0.00000 2.06415 R15 2.05392 0.00000 -0.00002 0.00001 -0.00001 2.05391 R16 2.05657 0.00000 0.00002 -0.00001 0.00000 2.05657 A1 0.46817 -0.00001 0.00051 0.00042 0.00094 0.46911 A2 2.12462 0.00001 0.00003 -0.00008 -0.00004 2.12457 A3 2.12596 0.00004 0.00021 0.00022 0.00043 2.12639 A4 2.20378 0.00001 -0.00029 -0.00030 -0.00060 2.20319 A5 1.92789 0.00004 0.00028 0.00018 0.00046 1.92835 A6 2.03260 -0.00005 -0.00025 -0.00014 -0.00039 2.03222 A7 2.18070 0.00000 -0.00020 0.00003 -0.00017 2.18053 A8 2.08074 0.00000 0.00016 -0.00010 0.00007 2.08081 A9 2.02166 0.00001 0.00004 0.00007 0.00011 2.02177 A10 1.98010 0.00002 0.00008 -0.00003 0.00006 1.98015 A11 1.91424 -0.00002 -0.00011 -0.00002 -0.00014 1.91410 A12 1.91121 0.00000 -0.00018 0.00014 -0.00005 1.91117 A13 1.90476 0.00001 0.00018 -0.00013 0.00005 1.90481 A14 1.89014 -0.00001 -0.00006 0.00009 0.00002 1.89016 A15 1.85940 0.00000 0.00010 -0.00004 0.00006 1.85945 A16 1.98087 -0.00002 -0.00008 -0.00012 -0.00020 1.98067 A17 1.88201 0.00000 0.00003 -0.00004 -0.00001 1.88200 A18 1.90998 0.00001 -0.00004 0.00003 -0.00001 1.90996 A19 1.90248 0.00001 0.00011 0.00004 0.00015 1.90263 A20 1.91860 0.00001 -0.00003 0.00007 0.00003 1.91863 A21 1.86608 0.00000 0.00002 0.00003 0.00006 1.86613 A22 2.19014 -0.00002 -0.00018 0.00002 -0.00015 2.18998 A23 2.01734 0.00000 0.00008 -0.00004 0.00004 2.01738 A24 2.07570 0.00002 0.00009 0.00002 0.00011 2.07582 A25 1.02277 0.00001 0.00063 0.00043 0.00106 1.02383 A26 2.36656 -0.00002 -0.00029 0.00014 -0.00016 2.36640 A27 1.40625 -0.00001 -0.00047 -0.00071 -0.00118 1.40507 A28 2.12692 0.00000 0.00018 -0.00010 0.00009 2.12701 A29 2.12258 -0.00001 -0.00012 -0.00007 -0.00019 2.12239 A30 2.03366 0.00002 -0.00006 0.00017 0.00011 2.03377 D1 -1.88780 0.00000 0.00074 0.00056 0.00130 -1.88649 D2 1.23957 0.00001 0.00083 0.00058 0.00142 1.24099 D3 0.00706 0.00000 0.00002 0.00004 0.00006 0.00711 D4 3.13442 0.00001 0.00012 0.00006 0.00017 3.13460 D5 -3.13809 -0.00001 -0.00019 0.00007 -0.00013 -3.13822 D6 -0.01072 0.00000 -0.00010 0.00009 -0.00001 -0.01073 D7 0.54585 0.00000 0.00035 0.00072 0.00107 0.54692 D8 -1.28868 0.00000 -0.00058 0.00053 -0.00005 -1.28873 D9 2.92609 -0.00001 0.00014 0.00098 0.00112 2.92721 D10 -1.01956 0.00000 -0.00071 0.00000 -0.00071 -1.02027 D11 -2.85409 0.00000 -0.00164 -0.00019 -0.00183 -2.85592 D12 1.36069 -0.00001 -0.00092 0.00026 -0.00066 1.36003 D13 2.65051 0.00001 -0.00015 0.00057 0.00043 2.65094 D14 0.81599 0.00000 -0.00108 0.00037 -0.00070 0.81529 D15 -1.25242 0.00000 -0.00036 0.00082 0.00047 -1.25195 D16 2.13376 0.00000 -0.00066 -0.00107 -0.00173 2.13203 D17 -0.00106 -0.00001 -0.00087 -0.00086 -0.00174 -0.00280 D18 -2.03564 0.00000 -0.00082 -0.00088 -0.00170 -2.03734 D19 -0.99404 -0.00001 -0.00075 -0.00109 -0.00184 -0.99588 D20 -3.12887 -0.00001 -0.00096 -0.00088 -0.00185 -3.13071 D21 1.11974 0.00000 -0.00091 -0.00090 -0.00181 1.11793 D22 1.15719 0.00001 -0.00050 0.00055 0.00005 1.15724 D23 -3.01673 0.00000 -0.00038 0.00049 0.00011 -3.01662 D24 -0.99295 0.00001 -0.00036 0.00052 0.00016 -0.99279 D25 -2.98592 0.00000 -0.00045 0.00039 -0.00005 -2.98597 D26 -0.87665 0.00000 -0.00033 0.00034 0.00001 -0.87665 D27 1.14713 0.00000 -0.00031 0.00037 0.00006 1.14719 D28 -0.96839 0.00000 -0.00027 0.00032 0.00005 -0.96834 D29 1.14088 0.00000 -0.00016 0.00027 0.00011 1.14099 D30 -3.11853 0.00000 -0.00013 0.00030 0.00017 -3.11836 D31 -2.08631 0.00001 0.00080 0.00062 0.00141 -2.08490 D32 1.05104 0.00000 0.00013 0.00051 0.00064 1.05168 D33 2.09917 0.00002 0.00073 0.00072 0.00145 2.10062 D34 -1.04666 0.00000 0.00007 0.00062 0.00068 -1.04598 D35 0.05909 0.00001 0.00066 0.00062 0.00127 0.06036 D36 -3.08674 -0.00001 -0.00001 0.00051 0.00050 -3.08624 D37 0.92381 0.00000 -0.00024 -0.00063 -0.00088 0.92293 D38 -3.13746 -0.00002 -0.00047 -0.00029 -0.00076 -3.13823 D39 -0.00213 0.00000 -0.00035 -0.00005 -0.00040 -0.00253 D40 -2.21342 0.00001 0.00045 -0.00052 -0.00009 -2.21350 D41 0.00850 -0.00001 0.00022 -0.00019 0.00003 0.00853 D42 -3.13936 0.00001 0.00033 0.00006 0.00039 -3.13896 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.004063 0.000060 NO RMS Displacement 0.001023 0.000040 NO Predicted change in Energy=-7.339031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520698 -0.805661 0.414572 2 6 0 -1.396273 -0.415668 -0.187128 3 6 0 -0.747137 0.930063 -0.011238 4 6 0 0.712255 0.848375 0.504815 5 6 0 1.661269 0.217000 -0.477672 6 6 0 2.371878 -0.891460 -0.264614 7 1 0 -3.064945 -0.149558 1.091723 8 1 0 -2.944585 -1.793408 0.252894 9 1 0 -0.880685 -1.108677 -0.852605 10 1 0 -1.340469 1.538407 0.682647 11 1 0 -0.744110 1.465401 -0.973660 12 1 0 1.050452 1.872409 0.722382 13 1 0 0.733815 0.296834 1.452778 14 1 0 1.753340 0.727143 -1.439130 15 1 0 3.044269 -1.295509 -1.016907 16 1 0 2.311624 -1.435556 0.675976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333592 0.000000 3 C 2.517850 1.504429 0.000000 4 C 3.632625 2.553915 1.550099 0.000000 5 C 4.396679 3.135801 2.554689 1.504839 0.000000 6 C 4.940238 3.798861 3.620828 2.524558 1.333808 7 H 1.088674 2.119136 2.784661 3.950642 4.993442 8 H 1.086951 2.118739 3.509392 4.518292 5.078322 9 H 2.094564 1.090391 2.209568 2.865327 2.891284 10 H 2.638079 2.139634 1.097088 2.172889 3.478920 11 H 3.200184 2.140648 1.101296 2.165089 2.755060 12 H 4.474363 3.471163 2.158134 1.100163 2.133917 13 H 3.589599 2.781048 2.176589 1.096949 2.143172 14 H 4.904395 3.576813 2.886595 2.208501 1.092301 15 H 5.766970 4.602290 4.509911 3.514280 2.119233 16 H 4.880209 3.941272 3.927395 2.793495 2.117737 6 7 8 9 10 6 C 0.000000 7 H 5.652355 0.000000 8 H 5.417204 1.849422 0.000000 9 H 3.312414 3.077550 2.439399 0.000000 10 H 4.536858 2.447527 3.722750 3.094423 0.000000 11 H 3.970758 3.501453 4.119024 2.580540 1.761910 12 H 3.218586 4.600137 5.442330 3.885453 2.414465 13 H 2.654191 3.841901 4.397665 3.145928 2.537175 14 H 2.093311 5.512684 5.593444 3.263791 3.838195 15 H 1.086881 6.563690 6.142204 3.932832 5.490491 16 H 1.088292 5.543838 5.285338 3.554469 4.709807 11 12 13 14 15 11 H 0.000000 12 H 2.502532 0.000000 13 H 3.072037 1.765269 0.000000 14 H 2.645551 2.545156 3.096406 0.000000 15 H 4.687890 4.127485 3.738061 2.436369 0.000000 16 H 4.524861 3.540528 2.468619 3.076137 1.849928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586416 -0.683512 0.184493 2 6 0 -1.383697 -0.400400 -0.317284 3 6 0 -0.713906 0.944633 -0.242615 4 6 0 0.667483 0.907832 0.459680 5 6 0 1.706819 0.130373 -0.301819 6 6 0 2.346412 -0.951187 0.145609 7 1 0 -3.186014 0.069139 0.693619 8 1 0 -3.021902 -1.676177 0.104297 9 1 0 -0.815257 -1.187475 -0.813611 10 1 0 -1.365924 1.653179 0.283160 11 1 0 -0.574120 1.342718 -1.259886 12 1 0 1.012412 1.945671 0.579144 13 1 0 0.553282 0.491266 1.468009 14 1 0 1.933916 0.502008 -1.303537 15 1 0 3.091208 -1.466865 -0.454946 16 1 0 2.152230 -1.359894 1.135372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1062021 1.8562936 1.6103293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6816211280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000031 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329313 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024703 -0.000007825 -0.000012523 2 6 0.000015755 0.000036380 0.000008366 3 6 -0.000005005 -0.000037588 -0.000006539 4 6 -0.000017388 0.000013407 0.000024652 5 6 0.000026196 0.000002399 -0.000020854 6 6 0.000017723 -0.000012497 0.000010615 7 1 -0.000015518 -0.000004279 0.000008495 8 1 -0.000019949 0.000002275 0.000018124 9 1 -0.000006144 -0.000004130 -0.000005769 10 1 -0.000005799 0.000004191 0.000001366 11 1 0.000002825 0.000001220 -0.000001331 12 1 -0.000002129 0.000003950 -0.000005063 13 1 0.000003256 0.000000351 -0.000001429 14 1 -0.000003053 0.000000068 -0.000001461 15 1 -0.000012095 -0.000002641 -0.000016479 16 1 -0.000003380 0.000004719 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037588 RMS 0.000013303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026056 RMS 0.000006252 Search for a local minimum. Step number 55 out of a maximum of 98 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 47 48 49 50 51 52 53 54 55 DE= -1.35D-07 DEPred=-7.34D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.63D-03 DXMaxT set to 2.32D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00103 0.00157 0.00204 0.00785 0.01187 Eigenvalues --- 0.01588 0.01856 0.02043 0.02518 0.03056 Eigenvalues --- 0.03183 0.03845 0.04538 0.05537 0.05881 Eigenvalues --- 0.06543 0.07984 0.08662 0.09037 0.09679 Eigenvalues --- 0.10632 0.11021 0.12154 0.13457 0.15832 Eigenvalues --- 0.15957 0.16913 0.26193 0.29643 0.36085 Eigenvalues --- 0.36170 0.36418 0.36531 0.36546 0.36560 Eigenvalues --- 0.36619 0.36661 0.36805 0.39142 0.43998 Eigenvalues --- 0.48168 0.61140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.29778391D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36458 -0.32876 -0.13014 0.12398 -0.02967 Iteration 1 RMS(Cart)= 0.00027081 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52012 0.00001 0.00000 0.00000 0.00001 2.52013 R2 9.33570 0.00001 -0.00090 0.00089 -0.00002 9.33568 R3 2.05730 0.00001 0.00001 0.00002 0.00003 2.05733 R4 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R5 2.84296 -0.00002 0.00000 -0.00003 -0.00003 2.84293 R6 2.06054 0.00000 -0.00001 0.00002 0.00001 2.06055 R7 2.92926 0.00000 -0.00002 0.00005 0.00003 2.92929 R8 2.07320 0.00001 -0.00001 0.00002 0.00001 2.07321 R9 2.08115 0.00000 -0.00001 0.00001 0.00000 2.08115 R10 2.84373 0.00003 0.00000 0.00007 0.00007 2.84381 R11 2.07901 0.00000 -0.00002 0.00001 0.00000 2.07900 R12 2.07293 0.00000 0.00000 0.00000 -0.00001 2.07293 R13 2.52053 0.00001 0.00000 0.00002 0.00002 2.52055 R14 2.06415 0.00000 -0.00001 0.00000 -0.00001 2.06414 R15 2.05391 0.00000 -0.00001 0.00001 0.00001 2.05391 R16 2.05657 0.00000 -0.00001 0.00000 -0.00001 2.05657 A1 0.46911 0.00000 -0.00001 -0.00009 -0.00010 0.46901 A2 2.12457 0.00001 0.00002 0.00003 0.00004 2.12461 A3 2.12639 0.00001 0.00019 0.00003 0.00022 2.12662 A4 2.20319 0.00001 0.00009 -0.00010 0.00000 2.20319 A5 1.92835 0.00001 0.00017 0.00015 0.00032 1.92867 A6 2.03222 -0.00002 -0.00021 -0.00006 -0.00026 2.03195 A7 2.18053 0.00000 0.00000 -0.00006 -0.00004 2.18048 A8 2.08081 0.00000 -0.00001 0.00000 -0.00002 2.08079 A9 2.02177 0.00001 0.00001 0.00006 0.00006 2.02184 A10 1.98015 0.00001 0.00003 0.00010 0.00013 1.98028 A11 1.91410 0.00000 -0.00007 0.00000 -0.00006 1.91404 A12 1.91117 0.00000 -0.00004 0.00002 -0.00001 1.91115 A13 1.90481 0.00000 0.00006 -0.00004 0.00002 1.90483 A14 1.89016 0.00000 0.00000 -0.00006 -0.00007 1.89010 A15 1.85945 0.00000 0.00001 -0.00003 -0.00002 1.85944 A16 1.98067 -0.00001 -0.00011 0.00005 -0.00006 1.98061 A17 1.88200 0.00000 0.00001 -0.00006 -0.00005 1.88195 A18 1.90996 0.00000 0.00004 -0.00001 0.00003 1.90999 A19 1.90263 0.00000 0.00004 -0.00002 0.00003 1.90266 A20 1.91863 0.00000 0.00001 0.00002 0.00002 1.91865 A21 1.86613 0.00000 0.00003 0.00001 0.00004 1.86617 A22 2.18998 0.00000 -0.00003 0.00003 0.00000 2.18998 A23 2.01738 0.00000 0.00000 -0.00002 -0.00002 2.01736 A24 2.07582 0.00000 0.00003 -0.00001 0.00002 2.07584 A25 1.02383 0.00000 0.00033 -0.00011 0.00022 1.02405 A26 2.36640 -0.00001 -0.00018 0.00005 -0.00013 2.36627 A27 1.40507 0.00000 -0.00030 0.00003 -0.00027 1.40480 A28 2.12701 0.00000 0.00001 -0.00005 -0.00004 2.12697 A29 2.12239 0.00000 -0.00004 0.00001 -0.00003 2.12236 A30 2.03377 0.00001 0.00003 0.00004 0.00007 2.03384 D1 -1.88649 0.00000 -0.00018 0.00025 0.00007 -1.88643 D2 1.24099 0.00000 0.00000 0.00023 0.00023 1.24122 D3 0.00711 0.00000 0.00002 -0.00002 0.00000 0.00711 D4 3.13460 0.00000 0.00020 -0.00004 0.00016 3.13476 D5 -3.13822 0.00000 -0.00015 0.00004 -0.00010 -3.13832 D6 -0.01073 0.00000 0.00003 0.00003 0.00006 -0.01067 D7 0.54692 0.00000 0.00016 0.00029 0.00045 0.54737 D8 -1.28873 0.00000 -0.00021 0.00047 0.00027 -1.28846 D9 2.92721 0.00000 0.00014 0.00036 0.00050 2.92771 D10 -1.02027 0.00000 0.00035 0.00009 0.00044 -1.01983 D11 -2.85592 0.00000 -0.00002 0.00028 0.00026 -2.85566 D12 1.36003 0.00000 0.00032 0.00017 0.00049 1.36051 D13 2.65094 0.00000 0.00028 0.00011 0.00039 2.65134 D14 0.81529 0.00000 -0.00009 0.00030 0.00021 0.81550 D15 -1.25195 0.00000 0.00026 0.00018 0.00044 -1.25151 D16 2.13203 0.00000 -0.00010 -0.00003 -0.00013 2.13190 D17 -0.00280 0.00000 -0.00015 -0.00005 -0.00020 -0.00300 D18 -2.03734 0.00000 -0.00011 -0.00003 -0.00014 -2.03748 D19 -0.99588 0.00000 -0.00027 -0.00002 -0.00029 -0.99617 D20 -3.13071 0.00000 -0.00032 -0.00004 -0.00036 -3.13107 D21 1.11793 0.00000 -0.00028 -0.00002 -0.00030 1.11764 D22 1.15724 0.00000 0.00012 0.00020 0.00032 1.15755 D23 -3.01662 0.00000 0.00010 0.00018 0.00028 -3.01634 D24 -0.99279 0.00000 0.00016 0.00015 0.00031 -0.99248 D25 -2.98597 0.00000 0.00010 0.00024 0.00034 -2.98563 D26 -0.87665 0.00000 0.00008 0.00022 0.00030 -0.87635 D27 1.14719 0.00000 0.00014 0.00019 0.00033 1.14752 D28 -0.96834 0.00000 0.00014 0.00015 0.00030 -0.96804 D29 1.14099 0.00000 0.00013 0.00013 0.00026 1.14125 D30 -3.11836 0.00000 0.00019 0.00010 0.00029 -3.11807 D31 -2.08490 0.00001 0.00055 -0.00003 0.00052 -2.08438 D32 1.05168 0.00000 0.00024 0.00000 0.00024 1.05192 D33 2.10062 0.00001 0.00059 0.00002 0.00060 2.10122 D34 -1.04598 0.00000 0.00028 0.00004 0.00032 -1.04566 D35 0.06036 0.00000 0.00052 0.00001 0.00053 0.06089 D36 -3.08624 0.00000 0.00021 0.00003 0.00025 -3.08599 D37 0.92293 0.00000 -0.00024 -0.00011 -0.00035 0.92258 D38 -3.13823 -0.00001 -0.00036 -0.00007 -0.00043 -3.13865 D39 -0.00253 0.00000 -0.00017 -0.00002 -0.00020 -0.00273 D40 -2.21350 0.00000 0.00008 -0.00014 -0.00006 -2.21356 D41 0.00853 -0.00001 -0.00004 -0.00010 -0.00013 0.00839 D42 -3.13896 0.00000 0.00015 -0.00005 0.00009 -3.13887 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000952 0.000060 NO RMS Displacement 0.000271 0.000040 NO Predicted change in Energy=-2.144552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520680 -0.805661 0.414668 2 6 0 -1.396221 -0.415829 -0.187081 3 6 0 -0.747055 0.929888 -0.011348 4 6 0 0.712288 0.848426 0.504927 5 6 0 1.661519 0.217266 -0.477547 6 6 0 2.371861 -0.891422 -0.264716 7 1 0 -3.064929 -0.149441 1.091732 8 1 0 -2.944865 -1.793322 0.253213 9 1 0 -0.880767 -1.108933 -0.852567 10 1 0 -1.340547 1.538364 0.682297 11 1 0 -0.743869 1.465034 -0.973876 12 1 0 1.050233 1.872526 0.722565 13 1 0 0.733833 0.296831 1.452855 14 1 0 1.753763 0.727647 -1.438858 15 1 0 3.044111 -1.295472 -1.017138 16 1 0 2.311326 -1.435768 0.675708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333596 0.000000 3 C 2.517809 1.504411 0.000000 4 C 3.632662 2.554022 1.550116 0.000000 5 C 4.396956 3.136073 2.554682 1.504878 0.000000 6 C 4.940230 3.798770 3.620636 2.524600 1.333819 7 H 1.088691 2.119177 2.784650 3.950626 4.993638 8 H 1.086956 2.118878 3.509449 4.518513 5.078902 9 H 2.094558 1.090394 2.209597 2.865636 2.891827 10 H 2.637953 2.139577 1.097096 2.172926 3.478928 11 H 3.200182 2.140620 1.101295 2.165053 2.754843 12 H 4.474249 3.471190 2.158111 1.100160 2.133969 13 H 3.589593 2.781080 2.176622 1.096945 2.143218 14 H 4.904840 3.577273 2.886655 2.208519 1.092298 15 H 5.766879 4.602099 4.509633 3.514311 2.119221 16 H 4.879903 3.940886 3.927094 2.793498 2.117727 6 7 8 9 10 6 C 0.000000 7 H 5.652359 0.000000 8 H 5.417494 1.849290 0.000000 9 H 3.312471 3.077579 2.439598 0.000000 10 H 4.536812 2.447410 3.722644 3.094413 0.000000 11 H 3.970335 3.501512 4.119103 2.580458 1.761905 12 H 3.218824 4.599912 5.442383 3.885730 2.414356 13 H 2.654266 3.841895 4.397806 3.146121 2.537364 14 H 2.093332 5.512981 5.594237 3.264584 3.838139 15 H 1.086884 6.563619 6.142433 3.932753 5.490350 16 H 1.088289 5.543629 5.285252 3.554138 4.709743 11 12 13 14 15 11 H 0.000000 12 H 2.502552 0.000000 13 H 3.072023 1.765289 0.000000 14 H 2.645395 2.545084 3.096428 0.000000 15 H 4.687330 4.127751 3.738139 2.436361 0.000000 16 H 4.524377 3.540813 2.468672 3.076138 1.849969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586506 -0.683323 0.184494 2 6 0 -1.383716 -0.400468 -0.317272 3 6 0 -0.713789 0.944484 -0.242750 4 6 0 0.667508 0.907855 0.459771 5 6 0 1.707037 0.130524 -0.301671 6 6 0 2.346296 -0.951325 0.145567 7 1 0 -3.186055 0.069480 0.693489 8 1 0 -3.022376 -1.675839 0.104470 9 1 0 -0.815449 -1.187683 -0.813582 10 1 0 -1.365899 1.653183 0.282719 11 1 0 -0.573779 1.342336 -1.260080 12 1 0 1.012248 1.945752 0.579260 13 1 0 0.553234 0.491254 1.468074 14 1 0 1.934353 0.502381 -1.303253 15 1 0 3.090953 -1.467079 -0.455101 16 1 0 2.151788 -1.360269 1.135165 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1063189 1.8562418 1.6102941 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6798333029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000013 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329336 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003461 0.000001639 0.000005749 2 6 0.000005409 0.000015340 0.000002365 3 6 -0.000005287 -0.000021678 -0.000004010 4 6 -0.000006563 0.000007545 0.000008244 5 6 0.000006036 -0.000008443 -0.000006294 6 6 0.000001981 -0.000000540 -0.000000185 7 1 0.000000737 0.000001305 0.000004757 8 1 0.000001669 -0.000002217 0.000002830 9 1 -0.000000732 -0.000003000 -0.000000173 10 1 0.000001441 0.000003323 0.000001558 11 1 -0.000000538 0.000002324 -0.000002142 12 1 0.000000235 0.000002163 -0.000002660 13 1 0.000003220 0.000000338 -0.000000554 14 1 -0.000000854 0.000000453 -0.000002110 15 1 -0.000004263 0.000000044 -0.000006914 16 1 0.000000970 0.000001404 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021678 RMS 0.000005253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012711 RMS 0.000002182 Search for a local minimum. Step number 56 out of a maximum of 98 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 47 48 49 50 51 52 53 54 55 56 DE= -2.31D-08 DEPred=-2.14D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.16D-03 DXMaxT set to 2.32D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00096 0.00155 0.00199 0.00805 0.01186 Eigenvalues --- 0.01640 0.01845 0.02030 0.02505 0.03060 Eigenvalues --- 0.03198 0.03656 0.04533 0.05538 0.05822 Eigenvalues --- 0.06635 0.07741 0.08494 0.08875 0.09847 Eigenvalues --- 0.10792 0.10963 0.12494 0.13585 0.15793 Eigenvalues --- 0.15920 0.16825 0.26191 0.29535 0.36074 Eigenvalues --- 0.36135 0.36403 0.36487 0.36533 0.36555 Eigenvalues --- 0.36621 0.36662 0.36808 0.39111 0.41825 Eigenvalues --- 0.48243 0.61168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-8.79169379D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16740 -0.18035 0.00124 0.02101 -0.00931 Iteration 1 RMS(Cart)= 0.00005521 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52013 0.00000 0.00000 0.00000 0.00001 2.52014 R2 9.33568 0.00000 0.00002 -0.00013 -0.00011 9.33557 R3 2.05733 0.00000 0.00001 0.00000 0.00000 2.05733 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.84293 -0.00001 -0.00001 -0.00003 -0.00004 2.84288 R6 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R7 2.92929 0.00000 0.00001 0.00000 0.00001 2.92930 R8 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R9 2.08115 0.00000 0.00000 0.00000 0.00001 2.08115 R10 2.84381 0.00001 0.00002 0.00000 0.00002 2.84383 R11 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R12 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R13 2.52055 0.00000 0.00001 -0.00001 -0.00001 2.52055 R14 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 0.46901 0.00000 -0.00003 0.00008 0.00005 0.46906 A2 2.12461 0.00000 0.00001 0.00001 0.00001 2.12462 A3 2.12662 0.00000 0.00002 -0.00002 0.00000 2.12661 A4 2.20319 0.00000 0.00002 -0.00004 -0.00002 2.20316 A5 1.92867 0.00000 0.00002 -0.00002 0.00000 1.92867 A6 2.03195 0.00000 -0.00003 0.00002 -0.00001 2.03194 A7 2.18048 0.00000 0.00001 0.00000 0.00001 2.18049 A8 2.08079 0.00000 -0.00001 -0.00001 -0.00002 2.08077 A9 2.02184 0.00000 0.00000 0.00001 0.00001 2.02185 A10 1.98028 0.00000 0.00001 0.00001 0.00002 1.98030 A11 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A12 1.91115 0.00000 0.00000 0.00001 0.00002 1.91117 A13 1.90483 0.00000 0.00000 -0.00002 -0.00002 1.90481 A14 1.89010 0.00000 -0.00001 0.00000 -0.00001 1.89009 A15 1.85944 0.00000 -0.00001 -0.00001 -0.00002 1.85942 A16 1.98061 0.00000 0.00000 -0.00003 -0.00004 1.98057 A17 1.88195 0.00000 -0.00001 0.00001 0.00000 1.88195 A18 1.90999 0.00000 0.00000 0.00002 0.00002 1.91001 A19 1.90266 0.00000 0.00000 0.00001 0.00001 1.90267 A20 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A21 1.86617 0.00000 0.00001 0.00000 0.00001 1.86618 A22 2.18998 0.00000 0.00000 0.00003 0.00003 2.19001 A23 2.01736 0.00000 -0.00001 -0.00001 -0.00002 2.01734 A24 2.07584 0.00000 0.00000 -0.00001 -0.00001 2.07583 A25 1.02405 0.00000 0.00004 -0.00001 0.00002 1.02407 A26 2.36627 0.00000 -0.00001 -0.00006 -0.00006 2.36621 A27 1.40480 0.00000 -0.00005 0.00005 -0.00001 1.40479 A28 2.12697 0.00000 -0.00001 -0.00002 -0.00003 2.12694 A29 2.12236 0.00000 -0.00001 0.00001 0.00000 2.12236 A30 2.03384 0.00000 0.00002 0.00001 0.00003 2.03387 D1 -1.88643 0.00000 -0.00004 0.00011 0.00008 -1.88635 D2 1.24122 0.00000 -0.00002 0.00009 0.00006 1.24129 D3 0.00711 0.00000 0.00000 0.00001 0.00001 0.00711 D4 3.13476 0.00000 0.00001 -0.00002 -0.00001 3.13475 D5 -3.13832 0.00000 0.00000 0.00001 0.00001 -3.13831 D6 -0.01067 0.00000 0.00001 -0.00001 0.00000 -0.01067 D7 0.54737 0.00000 0.00004 0.00003 0.00007 0.54745 D8 -1.28846 0.00000 0.00002 0.00005 0.00008 -1.28839 D9 2.92771 0.00000 0.00006 0.00001 0.00006 2.92778 D10 -1.01983 0.00000 0.00009 -0.00012 -0.00004 -1.01986 D11 -2.85566 0.00000 0.00007 -0.00010 -0.00004 -2.85570 D12 1.36051 0.00000 0.00010 -0.00015 -0.00005 1.36047 D13 2.65134 0.00000 0.00007 -0.00004 0.00004 2.65137 D14 0.81550 0.00000 0.00005 -0.00001 0.00004 0.81554 D15 -1.25151 0.00000 0.00009 -0.00006 0.00003 -1.25148 D16 2.13190 0.00000 0.00001 -0.00014 -0.00014 2.13176 D17 -0.00300 0.00000 0.00000 -0.00013 -0.00013 -0.00313 D18 -2.03748 0.00000 0.00000 -0.00012 -0.00012 -2.03760 D19 -0.99617 0.00000 -0.00001 -0.00012 -0.00013 -0.99630 D20 -3.13107 0.00000 -0.00001 -0.00010 -0.00012 -3.13119 D21 1.11764 0.00000 -0.00001 -0.00010 -0.00011 1.11753 D22 1.15755 0.00000 0.00005 -0.00002 0.00003 1.15758 D23 -3.01634 0.00000 0.00005 -0.00003 0.00002 -3.01633 D24 -0.99248 0.00000 0.00005 -0.00001 0.00004 -0.99244 D25 -2.98563 0.00000 0.00006 -0.00002 0.00003 -2.98560 D26 -0.87635 0.00000 0.00005 -0.00003 0.00002 -0.87633 D27 1.14752 0.00000 0.00006 -0.00001 0.00004 1.14756 D28 -0.96804 0.00000 0.00004 -0.00004 0.00000 -0.96804 D29 1.14125 0.00000 0.00004 -0.00005 -0.00002 1.14123 D30 -3.11807 0.00000 0.00004 -0.00003 0.00001 -3.11806 D31 -2.08438 0.00000 0.00008 -0.00004 0.00005 -2.08433 D32 1.05192 0.00000 0.00006 -0.00004 0.00002 1.05194 D33 2.10122 0.00000 0.00010 -0.00003 0.00007 2.10129 D34 -1.04566 0.00000 0.00007 -0.00003 0.00004 -1.04563 D35 0.06089 0.00000 0.00009 -0.00003 0.00005 0.06094 D36 -3.08599 0.00000 0.00006 -0.00004 0.00002 -3.08597 D37 0.92258 0.00000 -0.00005 0.00003 -0.00003 0.92255 D38 -3.13865 0.00000 -0.00005 -0.00004 -0.00009 -3.13874 D39 -0.00273 0.00000 -0.00002 -0.00002 -0.00004 -0.00277 D40 -2.21356 0.00000 -0.00003 0.00003 0.00000 -2.21356 D41 0.00839 0.00000 -0.00002 -0.00004 -0.00006 0.00833 D42 -3.13887 0.00000 0.00001 -0.00002 -0.00001 -3.13888 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000164 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-1.400653D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520637 -0.805672 0.414696 2 6 0 -1.396219 -0.415813 -0.187117 3 6 0 -0.747049 0.929879 -0.011395 4 6 0 0.712273 0.848443 0.504961 5 6 0 1.661530 0.217274 -0.477501 6 6 0 2.371841 -0.891437 -0.264706 7 1 0 -3.064856 -0.149484 1.091819 8 1 0 -2.944822 -1.793335 0.253244 9 1 0 -0.880812 -1.108913 -0.852652 10 1 0 -1.340558 1.538388 0.682210 11 1 0 -0.743811 1.465017 -0.973929 12 1 0 1.050196 1.872551 0.722592 13 1 0 0.733802 0.296852 1.452892 14 1 0 1.753791 0.727677 -1.438798 15 1 0 3.044030 -1.295488 -1.017183 16 1 0 2.311302 -1.435806 0.675703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333599 0.000000 3 C 2.517798 1.504389 0.000000 4 C 3.632623 2.554026 1.550121 0.000000 5 C 4.396926 3.136072 2.554665 1.504890 0.000000 6 C 4.940171 3.798751 3.620612 2.524626 1.333816 7 H 1.088693 2.119189 2.784661 3.950564 4.993596 8 H 1.086958 2.118881 3.509435 4.518483 5.078879 9 H 2.094553 1.090398 2.209588 2.865706 2.891888 10 H 2.637947 2.139563 1.097098 2.172914 3.478909 11 H 3.200222 2.140615 1.101298 2.165055 2.754809 12 H 4.474207 3.471185 2.158114 1.100160 2.133985 13 H 3.589538 2.781099 2.176644 1.096945 2.143229 14 H 4.904828 3.577267 2.886619 2.208517 1.092298 15 H 5.766778 4.602027 4.509562 3.514321 2.119201 16 H 4.879839 3.940882 3.927095 2.793535 2.117725 6 7 8 9 10 6 C 0.000000 7 H 5.652285 0.000000 8 H 5.417434 1.849287 0.000000 9 H 3.312511 3.077583 2.439584 0.000000 10 H 4.536806 2.447426 3.722640 3.094409 0.000000 11 H 3.970285 3.501597 4.119133 2.580425 1.761899 12 H 3.218871 4.599848 5.442350 3.885783 2.414333 13 H 2.654308 3.841795 4.397762 3.146218 2.537386 14 H 2.093324 5.512966 5.594235 3.264624 3.838089 15 H 1.086884 6.563513 6.142327 3.932718 5.490301 16 H 1.088288 5.543541 5.285180 3.554197 4.709772 11 12 13 14 15 11 H 0.000000 12 H 2.502545 0.000000 13 H 3.072037 1.765296 0.000000 14 H 2.645334 2.545071 3.096427 0.000000 15 H 4.687217 4.127791 3.738178 2.436323 0.000000 16 H 4.524354 3.540877 2.468732 3.076132 1.849985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586471 -0.683327 0.184526 2 6 0 -1.383713 -0.400453 -0.317313 3 6 0 -0.713778 0.944471 -0.242790 4 6 0 0.667490 0.907871 0.459801 5 6 0 1.707040 0.130535 -0.301632 6 6 0 2.346270 -0.951346 0.145561 7 1 0 -3.185996 0.069450 0.693592 8 1 0 -3.022343 -1.675843 0.104498 9 1 0 -0.815491 -1.187667 -0.813683 10 1 0 -1.365897 1.653195 0.282638 11 1 0 -0.573717 1.342320 -1.260118 12 1 0 1.012212 1.945774 0.579285 13 1 0 0.553201 0.491270 1.468101 14 1 0 1.934371 0.502421 -1.303199 15 1 0 3.090870 -1.467104 -0.455172 16 1 0 2.151760 -1.360321 1.135146 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061321 1.8562710 1.6103174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6800553097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329338 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003302 0.000002326 0.000005815 2 6 0.000000576 0.000001959 0.000000823 3 6 -0.000002364 -0.000006568 0.000002132 4 6 -0.000000581 0.000002483 0.000000187 5 6 0.000001257 -0.000001460 -0.000003702 6 6 -0.000000371 -0.000001285 -0.000000792 7 1 0.000002230 0.000001394 0.000003329 8 1 0.000002425 -0.000001451 0.000002622 9 1 -0.000001102 -0.000000930 0.000001274 10 1 0.000000846 0.000001887 0.000000984 11 1 -0.000000162 0.000000405 -0.000001247 12 1 0.000000282 0.000001364 -0.000002561 13 1 0.000001376 0.000000654 -0.000000700 14 1 -0.000001371 -0.000000003 -0.000002932 15 1 -0.000001376 -0.000000836 -0.000004076 16 1 0.000001635 0.000000061 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000002156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002928 RMS 0.000000764 Search for a local minimum. Step number 57 out of a maximum of 98 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 47 48 49 50 51 52 53 54 55 56 57 DE= -1.98D-09 DEPred=-1.40D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.34D-04 DXMaxT set to 2.32D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00101 0.00161 0.00201 0.00808 0.01189 Eigenvalues --- 0.01553 0.01838 0.02026 0.02411 0.03063 Eigenvalues --- 0.03169 0.03377 0.04507 0.05512 0.05679 Eigenvalues --- 0.06644 0.07239 0.08416 0.08973 0.09846 Eigenvalues --- 0.10792 0.11420 0.12146 0.13451 0.15729 Eigenvalues --- 0.15901 0.16600 0.26186 0.29455 0.35597 Eigenvalues --- 0.36169 0.36348 0.36446 0.36535 0.36590 Eigenvalues --- 0.36629 0.36661 0.36810 0.37505 0.40518 Eigenvalues --- 0.48765 0.61215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.34265989D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.28254 -0.25259 -0.06575 0.03789 -0.00209 Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 0.00000 0.00000 0.00000 0.00000 2.52014 R2 9.33557 0.00000 0.00009 0.00000 0.00008 9.33565 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.84288 0.00000 -0.00002 0.00000 -0.00001 2.84287 R6 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R7 2.92930 0.00000 0.00000 0.00000 0.00000 2.92931 R8 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R9 2.08115 0.00000 0.00000 0.00000 0.00000 2.08116 R10 2.84383 0.00000 0.00001 0.00000 0.00001 2.84384 R11 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R12 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R13 2.52055 0.00000 0.00000 0.00001 0.00000 2.52055 R14 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 0.46906 0.00000 -0.00001 0.00001 -0.00001 0.46906 A2 2.12462 0.00000 0.00001 0.00000 0.00000 2.12463 A3 2.12661 0.00000 -0.00001 -0.00001 -0.00002 2.12659 A4 2.20316 0.00000 0.00001 -0.00001 0.00000 2.20316 A5 1.92867 0.00000 -0.00001 -0.00001 -0.00001 1.92865 A6 2.03194 0.00000 0.00000 0.00001 0.00002 2.03196 A7 2.18049 0.00000 0.00000 0.00000 0.00000 2.18049 A8 2.08077 0.00000 -0.00001 0.00000 -0.00001 2.08076 A9 2.02185 0.00000 0.00000 0.00000 0.00000 2.02185 A10 1.98030 0.00000 0.00001 0.00001 0.00002 1.98032 A11 1.91404 0.00000 0.00000 0.00001 0.00001 1.91405 A12 1.91117 0.00000 0.00001 0.00000 0.00000 1.91117 A13 1.90481 0.00000 -0.00001 0.00000 -0.00001 1.90480 A14 1.89009 0.00000 0.00000 -0.00001 -0.00002 1.89007 A15 1.85942 0.00000 -0.00001 0.00000 -0.00001 1.85941 A16 1.98057 0.00000 0.00000 0.00000 0.00000 1.98056 A17 1.88195 0.00000 0.00000 -0.00001 -0.00001 1.88194 A18 1.91001 0.00000 0.00001 0.00000 0.00000 1.91002 A19 1.90267 0.00000 0.00000 0.00001 0.00000 1.90267 A20 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A21 1.86618 0.00000 0.00000 0.00000 0.00000 1.86619 A22 2.19001 0.00000 0.00001 -0.00001 0.00001 2.19001 A23 2.01734 0.00000 -0.00001 0.00000 -0.00001 2.01733 A24 2.07583 0.00000 -0.00001 0.00000 0.00000 2.07583 A25 1.02407 0.00000 -0.00002 0.00000 -0.00002 1.02406 A26 2.36621 0.00000 -0.00001 -0.00002 -0.00003 2.36618 A27 1.40479 0.00000 0.00003 0.00001 0.00003 1.40482 A28 2.12694 0.00000 -0.00001 0.00000 -0.00001 2.12692 A29 2.12236 0.00000 0.00001 0.00000 0.00001 2.12237 A30 2.03387 0.00000 0.00001 0.00000 0.00001 2.03388 D1 -1.88635 0.00000 0.00000 0.00002 0.00001 -1.88634 D2 1.24129 0.00000 -0.00001 0.00002 0.00001 1.24130 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 3.13475 0.00000 0.00000 0.00000 0.00000 3.13475 D5 -3.13831 0.00000 0.00001 0.00000 0.00001 -3.13830 D6 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D7 0.54745 0.00000 0.00001 0.00000 0.00000 0.54745 D8 -1.28839 0.00000 0.00004 -0.00001 0.00003 -1.28836 D9 2.92778 0.00000 0.00001 -0.00001 -0.00001 2.92777 D10 -1.01986 0.00000 0.00002 -0.00002 -0.00001 -1.01987 D11 -2.85570 0.00000 0.00005 -0.00003 0.00002 -2.85568 D12 1.36047 0.00000 0.00002 -0.00003 -0.00001 1.36045 D13 2.65137 0.00000 0.00001 -0.00002 -0.00001 2.65136 D14 0.81554 0.00000 0.00004 -0.00003 0.00001 0.81555 D15 -1.25148 0.00000 0.00001 -0.00003 -0.00002 -1.25150 D16 2.13176 0.00000 0.00000 0.00000 0.00000 2.13177 D17 -0.00313 0.00000 0.00001 -0.00001 -0.00001 -0.00314 D18 -2.03760 0.00000 0.00001 -0.00001 -0.00001 -2.03760 D19 -0.99630 0.00000 0.00001 0.00000 0.00001 -0.99629 D20 -3.13119 0.00000 0.00001 -0.00002 -0.00001 -3.13119 D21 1.11753 0.00000 0.00001 -0.00001 0.00000 1.11753 D22 1.15758 0.00000 0.00001 -0.00002 -0.00001 1.15758 D23 -3.01633 0.00000 0.00001 -0.00002 -0.00001 -3.01634 D24 -0.99244 0.00000 0.00001 -0.00002 -0.00001 -0.99245 D25 -2.98560 0.00000 0.00002 0.00000 0.00002 -2.98558 D26 -0.87633 0.00000 0.00001 0.00000 0.00001 -0.87632 D27 1.14756 0.00000 0.00002 0.00000 0.00001 1.14758 D28 -0.96804 0.00000 0.00000 -0.00001 -0.00001 -0.96805 D29 1.14123 0.00000 0.00000 -0.00001 -0.00001 1.14122 D30 -3.11806 0.00000 0.00000 -0.00001 -0.00001 -3.11807 D31 -2.08433 0.00000 -0.00002 0.00001 -0.00001 -2.08434 D32 1.05194 0.00000 0.00000 -0.00001 -0.00001 1.05193 D33 2.10129 0.00000 -0.00001 0.00001 0.00000 2.10129 D34 -1.04563 0.00000 0.00000 -0.00001 0.00000 -1.04563 D35 0.06094 0.00000 -0.00001 0.00000 -0.00001 0.06093 D36 -3.08597 0.00000 0.00000 -0.00001 -0.00001 -3.08598 D37 0.92255 0.00000 0.00001 0.00000 0.00001 0.92256 D38 -3.13874 0.00000 -0.00001 -0.00001 -0.00002 -3.13877 D39 -0.00277 0.00000 0.00000 -0.00001 -0.00001 -0.00279 D40 -2.21356 0.00000 0.00000 0.00002 0.00001 -2.21355 D41 0.00833 0.00000 -0.00002 0.00000 -0.00002 0.00831 D42 -3.13888 0.00000 -0.00002 0.00000 -0.00001 -3.13889 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-2.468302D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520658 -0.805662 0.414691 2 6 0 -1.396233 -0.415812 -0.187116 3 6 0 -0.747051 0.929865 -0.011387 4 6 0 0.712273 0.848439 0.504969 5 6 0 1.661534 0.217267 -0.477497 6 6 0 2.371865 -0.891435 -0.264704 7 1 0 -3.064873 -0.149473 1.091816 8 1 0 -2.944833 -1.793327 0.253224 9 1 0 -0.880834 -1.108921 -0.852649 10 1 0 -1.340554 1.538390 0.682212 11 1 0 -0.743799 1.465007 -0.973922 12 1 0 1.050185 1.872555 0.722586 13 1 0 0.733810 0.296857 1.452905 14 1 0 1.753776 0.727663 -1.438801 15 1 0 3.044032 -1.295482 -1.017204 16 1 0 2.311360 -1.435797 0.675712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333599 0.000000 3 C 2.517792 1.504382 0.000000 4 C 3.632636 2.554038 1.550123 0.000000 5 C 4.396944 3.136088 2.554670 1.504897 0.000000 6 C 4.940214 3.798789 3.620627 2.524639 1.333818 7 H 1.088692 2.119190 2.784659 3.950576 4.993613 8 H 1.086959 2.118870 3.509422 4.518488 5.078884 9 H 2.094550 1.090398 2.209585 2.865724 2.891911 10 H 2.637952 2.139565 1.097100 2.172912 3.478912 11 H 3.200221 2.140611 1.101300 2.165046 2.754800 12 H 4.474211 3.471188 2.158110 1.100161 2.133993 13 H 3.589567 2.781123 2.176648 1.096945 2.143236 14 H 4.904825 3.577262 2.886613 2.208519 1.092299 15 H 5.766804 4.602045 4.509562 3.514329 2.119196 16 H 4.879918 3.940950 3.927128 2.793558 2.117731 6 7 8 9 10 6 C 0.000000 7 H 5.652324 0.000000 8 H 5.417466 1.849298 0.000000 9 H 3.312557 3.077582 2.439562 0.000000 10 H 4.536822 2.447434 3.722645 3.094413 0.000000 11 H 3.970286 3.501600 4.119124 2.580424 1.761897 12 H 3.218884 4.599852 5.442349 3.885794 2.414318 13 H 2.654325 3.841821 4.397785 3.146246 2.537392 14 H 2.093326 5.512964 5.594217 3.264626 3.838079 15 H 1.086885 6.563537 6.142341 3.932742 5.490304 16 H 1.088289 5.543613 5.285252 3.554270 4.709809 11 12 13 14 15 11 H 0.000000 12 H 2.502522 0.000000 13 H 3.072034 1.765299 0.000000 14 H 2.645311 2.545076 3.096431 0.000000 15 H 4.687199 4.127802 3.738195 2.436312 0.000000 16 H 4.524373 3.540896 2.468761 3.076137 1.849989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586487 -0.683321 0.184530 2 6 0 -1.383726 -0.400457 -0.317308 3 6 0 -0.713783 0.944455 -0.242791 4 6 0 0.667490 0.907876 0.459796 5 6 0 1.707043 0.130530 -0.301635 6 6 0 2.346298 -0.951336 0.145568 7 1 0 -3.186009 0.069461 0.693592 8 1 0 -3.022347 -1.675844 0.104501 9 1 0 -0.815511 -1.187683 -0.813670 10 1 0 -1.365894 1.653199 0.282625 11 1 0 -0.573712 1.342297 -1.260123 12 1 0 1.012200 1.945787 0.579252 13 1 0 0.553212 0.491293 1.468105 14 1 0 1.934352 0.502399 -1.303215 15 1 0 3.090878 -1.467097 -0.455189 16 1 0 2.151824 -1.360293 1.135167 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061933 1.8562464 1.6103023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6796414861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329339 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001879 0.000000314 0.000004434 2 6 0.000000456 -0.000000885 0.000001600 3 6 0.000000247 0.000000407 0.000000752 4 6 0.000001098 -0.000000155 -0.000001540 5 6 -0.000000463 -0.000000585 -0.000001491 6 6 -0.000001585 0.000000496 -0.000002342 7 1 0.000001648 0.000000928 0.000003419 8 1 0.000001008 -0.000000101 0.000003782 9 1 -0.000001043 -0.000000243 0.000001458 10 1 0.000000782 0.000000378 0.000000546 11 1 -0.000000917 -0.000000456 -0.000000460 12 1 0.000000514 0.000000574 -0.000002477 13 1 0.000001502 0.000000828 -0.000000836 14 1 -0.000001596 -0.000000793 -0.000002526 15 1 -0.000000990 -0.000000855 -0.000002626 16 1 0.000001219 0.000000147 -0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004434 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000987 RMS 0.000000231 Search for a local minimum. Step number 58 out of a maximum of 98 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 47 48 49 50 51 52 53 54 55 56 57 58 DE= -9.13D-10 DEPred=-2.47D-10 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.33D-04 DXMaxT set to 2.32D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00100 0.00158 0.00197 0.00811 0.01189 Eigenvalues --- 0.01538 0.01848 0.01976 0.02349 0.03083 Eigenvalues --- 0.03233 0.03282 0.04546 0.05506 0.05778 Eigenvalues --- 0.06664 0.07203 0.08389 0.08758 0.09510 Eigenvalues --- 0.10210 0.10992 0.11891 0.13565 0.15817 Eigenvalues --- 0.15869 0.16528 0.26164 0.29444 0.35780 Eigenvalues --- 0.36217 0.36384 0.36424 0.36528 0.36558 Eigenvalues --- 0.36639 0.36667 0.36814 0.37749 0.41780 Eigenvalues --- 0.49464 0.61366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.09105796D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.13864 -0.12450 -0.03336 0.02309 -0.00387 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 0.00000 0.00000 0.00000 0.00000 2.52014 R2 9.33565 0.00000 0.00000 0.00000 -0.00001 9.33564 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R6 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R7 2.92931 0.00000 0.00000 0.00000 0.00000 2.92931 R8 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R9 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 R10 2.84384 0.00000 0.00000 0.00000 0.00000 2.84384 R11 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R12 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R13 2.52055 0.00000 0.00000 0.00000 0.00000 2.52055 R14 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 0.46906 0.00000 0.00001 0.00000 0.00000 0.46906 A2 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A3 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12659 A4 2.20316 0.00000 0.00000 0.00000 0.00000 2.20316 A5 1.92865 0.00000 -0.00001 0.00000 -0.00001 1.92865 A6 2.03196 0.00000 0.00001 0.00000 0.00001 2.03197 A7 2.18049 0.00000 0.00000 0.00000 0.00000 2.18049 A8 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A9 2.02185 0.00000 0.00000 0.00000 0.00000 2.02185 A10 1.98032 0.00000 0.00000 0.00000 0.00000 1.98032 A11 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A12 1.91117 0.00000 0.00000 0.00000 0.00000 1.91117 A13 1.90480 0.00000 0.00000 0.00000 0.00000 1.90480 A14 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A15 1.85941 0.00000 0.00000 0.00000 0.00000 1.85941 A16 1.98056 0.00000 0.00000 0.00000 0.00000 1.98056 A17 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A18 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A19 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A20 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A21 1.86619 0.00000 0.00000 0.00000 0.00000 1.86619 A22 2.19001 0.00000 0.00000 0.00000 0.00000 2.19002 A23 2.01733 0.00000 0.00000 0.00000 0.00000 2.01733 A24 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 A25 1.02406 0.00000 0.00000 0.00000 0.00000 1.02406 A26 2.36618 0.00000 0.00000 0.00000 -0.00001 2.36617 A27 1.40482 0.00000 0.00001 0.00000 0.00001 1.40483 A28 2.12692 0.00000 0.00000 0.00000 0.00000 2.12692 A29 2.12237 0.00000 0.00000 0.00000 0.00000 2.12238 A30 2.03388 0.00000 0.00000 0.00000 0.00000 2.03387 D1 -1.88634 0.00000 0.00001 -0.00001 0.00000 -1.88634 D2 1.24130 0.00000 0.00000 0.00000 0.00000 1.24130 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 3.13475 0.00000 0.00000 0.00000 0.00000 3.13475 D5 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13831 D6 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D7 0.54745 0.00000 0.00000 0.00000 0.00000 0.54744 D8 -1.28836 0.00000 0.00000 -0.00001 -0.00001 -1.28836 D9 2.92777 0.00000 -0.00001 0.00000 -0.00001 2.92776 D10 -1.01987 0.00000 -0.00001 0.00000 -0.00001 -1.01988 D11 -2.85568 0.00000 -0.00001 0.00000 -0.00001 -2.85569 D12 1.36045 0.00000 -0.00001 0.00000 -0.00001 1.36044 D13 2.65136 0.00000 -0.00001 0.00000 -0.00001 2.65135 D14 0.81555 0.00000 0.00000 0.00000 -0.00001 0.81554 D15 -1.25150 0.00000 -0.00001 0.00000 -0.00001 -1.25152 D16 2.13177 0.00000 -0.00001 0.00001 0.00000 2.13177 D17 -0.00314 0.00000 -0.00001 0.00000 0.00000 -0.00314 D18 -2.03760 0.00000 -0.00001 0.00000 0.00000 -2.03760 D19 -0.99629 0.00000 0.00000 0.00000 0.00000 -0.99630 D20 -3.13119 0.00000 0.00000 0.00000 -0.00001 -3.13120 D21 1.11753 0.00000 0.00000 0.00000 -0.00001 1.11752 D22 1.15758 0.00000 -0.00001 0.00000 -0.00001 1.15757 D23 -3.01634 0.00000 -0.00001 0.00000 -0.00001 -3.01635 D24 -0.99245 0.00000 -0.00001 0.00000 -0.00001 -0.99246 D25 -2.98558 0.00000 0.00000 0.00000 -0.00001 -2.98559 D26 -0.87632 0.00000 0.00000 0.00000 -0.00001 -0.87632 D27 1.14758 0.00000 0.00000 0.00000 -0.00001 1.14757 D28 -0.96805 0.00000 -0.00001 0.00000 -0.00001 -0.96805 D29 1.14122 0.00000 -0.00001 0.00000 -0.00001 1.14121 D30 -3.11807 0.00000 -0.00001 0.00000 -0.00001 -3.11808 D31 -2.08434 0.00000 -0.00001 0.00001 0.00000 -2.08434 D32 1.05193 0.00000 0.00000 0.00000 0.00000 1.05193 D33 2.10129 0.00000 -0.00001 0.00001 0.00000 2.10129 D34 -1.04563 0.00000 0.00000 0.00001 0.00000 -1.04563 D35 0.06093 0.00000 -0.00001 0.00001 0.00000 0.06094 D36 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08598 D37 0.92256 0.00000 0.00000 0.00000 0.00001 0.92257 D38 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D39 -0.00279 0.00000 0.00000 -0.00001 -0.00001 -0.00279 D40 -2.21355 0.00000 0.00000 0.00000 0.00001 -2.21354 D41 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D42 -3.13889 0.00000 0.00000 0.00000 -0.00001 -3.13890 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000021 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.833296D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,6) 4.9402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5044 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1013 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5049 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1002 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3338 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0923 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,6) 26.8749 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.7321 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.8448 -DE/DX = 0.0 ! ! A4 A(6,1,7) 126.2318 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.5037 -DE/DX = 0.0 ! ! A6 A(7,1,8) 116.4227 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9331 -DE/DX = 0.0 ! ! A8 A(1,2,9) 119.2189 -DE/DX = 0.0 ! ! A9 A(3,2,9) 115.8436 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.4641 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.6672 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.5019 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.137 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.2932 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.5365 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.478 -DE/DX = 0.0 ! ! A17 A(3,4,12) 107.8273 -DE/DX = 0.0 ! ! A18 A(3,4,13) 109.436 -DE/DX = 0.0 ! ! A19 A(5,4,12) 109.0149 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.9307 -DE/DX = 0.0 ! ! A21 A(12,4,13) 106.9246 -DE/DX = 0.0 ! ! A22 A(4,5,6) 125.4785 -DE/DX = 0.0 ! ! A23 A(4,5,14) 115.5846 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.9362 -DE/DX = 0.0 ! ! A25 A(1,6,5) 58.6741 -DE/DX = 0.0 ! ! A26 A(1,6,15) 135.5722 -DE/DX = 0.0 ! ! A27 A(1,6,16) 80.4904 -DE/DX = 0.0 ! ! A28 A(5,6,15) 121.8637 -DE/DX = 0.0 ! ! A29 A(5,6,16) 121.603 -DE/DX = 0.0 ! ! A30 A(15,6,16) 116.5326 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -108.0791 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 71.1211 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.4076 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.6078 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -179.8116 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -0.6114 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 31.3665 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -73.8175 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 167.7489 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -58.4342 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -163.6182 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 77.9482 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 151.9118 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 46.7277 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -71.7059 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 122.1412 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -0.1796 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -116.7459 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -57.0833 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -179.4041 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 64.0297 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 66.3244 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -172.8235 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -56.863 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -171.0613 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -50.2092 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 65.7514 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -55.4651 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 65.3871 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -178.6524 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -119.424 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 60.271 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 120.3949 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -59.9101 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 3.4913 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -176.8137 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 52.8588 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -179.8381 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -0.1596 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -126.8268 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 0.4763 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -179.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520658 -0.805662 0.414691 2 6 0 -1.396233 -0.415812 -0.187116 3 6 0 -0.747051 0.929865 -0.011387 4 6 0 0.712273 0.848439 0.504969 5 6 0 1.661534 0.217267 -0.477497 6 6 0 2.371865 -0.891435 -0.264704 7 1 0 -3.064873 -0.149473 1.091816 8 1 0 -2.944833 -1.793327 0.253224 9 1 0 -0.880834 -1.108921 -0.852649 10 1 0 -1.340554 1.538390 0.682212 11 1 0 -0.743799 1.465007 -0.973922 12 1 0 1.050185 1.872555 0.722586 13 1 0 0.733810 0.296857 1.452905 14 1 0 1.753776 0.727663 -1.438801 15 1 0 3.044032 -1.295482 -1.017204 16 1 0 2.311360 -1.435797 0.675712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333599 0.000000 3 C 2.517792 1.504382 0.000000 4 C 3.632636 2.554038 1.550123 0.000000 5 C 4.396944 3.136088 2.554670 1.504897 0.000000 6 C 4.940214 3.798789 3.620627 2.524639 1.333818 7 H 1.088692 2.119190 2.784659 3.950576 4.993613 8 H 1.086959 2.118870 3.509422 4.518488 5.078884 9 H 2.094550 1.090398 2.209585 2.865724 2.891911 10 H 2.637952 2.139565 1.097100 2.172912 3.478912 11 H 3.200221 2.140611 1.101300 2.165046 2.754800 12 H 4.474211 3.471188 2.158110 1.100161 2.133993 13 H 3.589567 2.781123 2.176648 1.096945 2.143236 14 H 4.904825 3.577262 2.886613 2.208519 1.092299 15 H 5.766804 4.602045 4.509562 3.514329 2.119196 16 H 4.879918 3.940950 3.927128 2.793558 2.117731 6 7 8 9 10 6 C 0.000000 7 H 5.652324 0.000000 8 H 5.417466 1.849298 0.000000 9 H 3.312557 3.077582 2.439562 0.000000 10 H 4.536822 2.447434 3.722645 3.094413 0.000000 11 H 3.970286 3.501600 4.119124 2.580424 1.761897 12 H 3.218884 4.599852 5.442349 3.885794 2.414318 13 H 2.654325 3.841821 4.397785 3.146246 2.537392 14 H 2.093326 5.512964 5.594217 3.264626 3.838079 15 H 1.086885 6.563537 6.142341 3.932742 5.490304 16 H 1.088289 5.543613 5.285252 3.554270 4.709809 11 12 13 14 15 11 H 0.000000 12 H 2.502522 0.000000 13 H 3.072034 1.765299 0.000000 14 H 2.645311 2.545076 3.096431 0.000000 15 H 4.687199 4.127802 3.738195 2.436312 0.000000 16 H 4.524373 3.540896 2.468761 3.076137 1.849989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586487 -0.683321 0.184530 2 6 0 -1.383726 -0.400457 -0.317308 3 6 0 -0.713783 0.944455 -0.242791 4 6 0 0.667490 0.907876 0.459796 5 6 0 1.707043 0.130530 -0.301635 6 6 0 2.346298 -0.951336 0.145568 7 1 0 -3.186009 0.069461 0.693592 8 1 0 -3.022347 -1.675844 0.104501 9 1 0 -0.815511 -1.187683 -0.813670 10 1 0 -1.365894 1.653199 0.282625 11 1 0 -0.573712 1.342297 -1.260123 12 1 0 1.012200 1.945787 0.579252 13 1 0 0.553212 0.491293 1.468105 14 1 0 1.934352 0.502399 -1.303215 15 1 0 3.090878 -1.467097 -0.455189 16 1 0 2.151824 -1.360293 1.135167 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061933 1.8562464 1.6103023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47014 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39004 -0.36728 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17379 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23668 0.29429 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49561 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62901 Alpha virt. eigenvalues -- 0.63980 0.66329 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72194 0.76130 0.83432 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89643 0.92161 0.92668 Alpha virt. eigenvalues -- 0.93610 0.96696 0.97784 1.00043 1.07857 Alpha virt. eigenvalues -- 1.14003 1.15089 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42078 1.47740 1.51557 1.57196 1.63026 Alpha virt. eigenvalues -- 1.68434 1.71002 1.80590 1.84179 1.87284 Alpha virt. eigenvalues -- 1.89313 1.94670 1.98398 1.98787 2.05190 Alpha virt. eigenvalues -- 2.09376 2.17599 2.19313 2.23506 2.24567 Alpha virt. eigenvalues -- 2.33395 2.36194 2.43006 2.48730 2.50199 Alpha virt. eigenvalues -- 2.57096 2.61792 2.77960 2.79476 2.87494 Alpha virt. eigenvalues -- 2.89328 4.10885 4.13186 4.18460 4.33350 Alpha virt. eigenvalues -- 4.42185 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009178 0.685398 -0.034874 -0.000979 0.000197 0.000122 2 C 0.685398 4.771145 0.395994 -0.046179 -0.003546 0.000575 3 C -0.034874 0.395994 5.066798 0.344348 -0.046798 -0.001488 4 C -0.000979 -0.046179 0.344348 5.052034 0.402618 -0.035082 5 C 0.000197 -0.003546 -0.046798 0.402618 4.767290 0.684272 6 C 0.000122 0.000575 -0.001488 -0.035082 0.684272 5.007555 7 H 0.367731 -0.034916 -0.012368 0.000134 0.000009 -0.000001 8 H 0.366551 -0.026044 0.005046 -0.000119 0.000002 0.000002 9 H -0.045463 0.366787 -0.058084 -0.003507 0.008093 0.002272 10 H -0.006151 -0.039719 0.363184 -0.029087 0.004308 -0.000091 11 H 0.000221 -0.036257 0.365011 -0.045822 -0.005499 0.000216 12 H -0.000035 0.005399 -0.037634 0.359605 -0.034315 0.000966 13 H 0.001505 -0.002275 -0.036373 0.365765 -0.039243 -0.006399 14 H -0.000007 -0.000438 -0.001344 -0.058210 0.366366 -0.047393 15 H 0.000001 -0.000029 -0.000124 0.005031 -0.024837 0.364646 16 H -0.000009 0.000022 0.000224 -0.012320 -0.034787 0.369254 7 8 9 10 11 12 1 C 0.367731 0.366551 -0.045463 -0.006151 0.000221 -0.000035 2 C -0.034916 -0.026044 0.366787 -0.039719 -0.036257 0.005399 3 C -0.012368 0.005046 -0.058084 0.363184 0.365011 -0.037634 4 C 0.000134 -0.000119 -0.003507 -0.029087 -0.045822 0.359605 5 C 0.000009 0.000002 0.008093 0.004308 -0.005499 -0.034315 6 C -0.000001 0.000002 0.002272 -0.000091 0.000216 0.000966 7 H 0.577881 -0.044168 0.005910 0.007215 0.000193 -0.000015 8 H -0.044168 0.569430 -0.007780 0.000048 -0.000217 0.000003 9 H 0.005910 -0.007780 0.593639 0.005396 -0.001112 0.000061 10 H 0.007215 0.000048 0.005396 0.596560 -0.034637 -0.003734 11 H 0.000193 -0.000217 -0.001112 -0.034637 0.606813 -0.002236 12 H -0.000015 0.000003 0.000061 -0.003734 -0.002236 0.604320 13 H 0.000049 -0.000046 0.000037 -0.002255 0.005776 -0.033753 14 H 0.000000 0.000000 0.000132 -0.000071 0.004442 -0.002073 15 H 0.000000 0.000000 0.000036 0.000003 0.000004 -0.000211 16 H 0.000000 0.000000 0.000054 -0.000008 0.000022 0.000149 13 14 15 16 1 C 0.001505 -0.000007 0.000001 -0.000009 2 C -0.002275 -0.000438 -0.000029 0.000022 3 C -0.036373 -0.001344 -0.000124 0.000224 4 C 0.365765 -0.058210 0.005031 -0.012320 5 C -0.039243 0.366366 -0.024837 -0.034787 6 C -0.006399 -0.047393 0.364646 0.369254 7 H 0.000049 0.000000 0.000000 0.000000 8 H -0.000046 0.000000 0.000000 0.000000 9 H 0.000037 0.000132 0.000036 0.000054 10 H -0.002255 -0.000071 0.000003 -0.000008 11 H 0.005776 0.004442 0.000004 0.000022 12 H -0.033753 -0.002073 -0.000211 0.000149 13 H 0.589717 0.005396 0.000060 0.006851 14 H 0.005396 0.612346 -0.008273 0.006123 15 H 0.000060 -0.008273 0.568987 -0.043572 16 H 0.006851 0.006123 -0.043572 0.570654 Mulliken charges: 1 1 C -0.343387 2 C -0.035916 3 C -0.311518 4 C -0.298231 5 C -0.044133 6 C -0.339426 7 H 0.132348 8 H 0.137291 9 H 0.133532 10 H 0.139040 11 H 0.143082 12 H 0.143502 13 H 0.145189 14 H 0.123006 15 H 0.138278 16 H 0.137342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073747 2 C 0.097616 3 C -0.029396 4 C -0.009540 5 C 0.078873 6 C -0.063806 Electronic spatial extent (au): = 790.1926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0771 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1577 YY= -36.8586 ZZ= -38.0945 XY= -0.6753 XZ= -1.6053 YZ= -0.0478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1208 YY= 1.1784 ZZ= -0.0576 XY= -0.6753 XZ= -1.6053 YZ= -0.0478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9422 YYY= 0.1232 ZZZ= -0.1781 XYY= -0.4409 XXY= -4.3079 XXZ= 0.8149 XZZ= 3.4680 YZZ= 0.6895 YYZ= -0.0970 XYZ= -1.6185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0798 YYYY= -212.0967 ZZZZ= -92.1548 XXXY= -9.6290 XXXZ= -24.4485 YYYX= 3.9215 YYYZ= 1.4188 ZZZX= -1.1594 ZZZY= -2.1093 XXYY= -153.7144 XXZZ= -148.1248 YYZZ= -51.0880 XXYZ= 1.7939 YYXZ= 0.5409 ZZXY= -3.0965 N-N= 2.156796414861D+02 E-N=-9.733610241662D+02 KE= 2.322206037062D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H10|OC113|11-Mar -2016|0||# opt=tight freq rb3lyp/6-31g(d) geom=connectivity||Title Car d Required||0,1|C,-2.5206579479,-0.8056618451,0.4146914725|C,-1.396232 8429,-0.4158121838,-0.1871162968|C,-0.7470510319,0.9298646008,-0.01138 72614|C,0.7122732423,0.8484392634,0.5049689028|C,1.6615342805,0.217266 6774,-0.4774973066|C,2.3718649499,-0.8914345165,-0.2647036263|H,-3.064 8730586,-0.1494733654,1.0918160697|H,-2.9448332783,-1.7933272526,0.253 2240075|H,-0.8808340437,-1.1089205315,-0.8526489585|H,-1.340553982,1.5 383902736,0.6822119367|H,-0.7437993847,1.465006904,-0.9739224792|H,1.0 501854348,1.8725545946,0.7225862429|H,0.733809544,0.2968568282,1.45290 46687|H,1.7537761272,0.7276626962,-1.4388009427|H,3.0440323254,-1.2954 815977,-1.0172035239|H,2.3113596757,-1.4357966856,0.6757119848||Versio n=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=7.478e-009|RMSF=1.52 3e-006|Dipole=0.0526397,0.1455507,-0.0177809|Quadrupole=-1.1004174,0.8 43022,0.2573954,-0.3886647,-1.1208339,0.0918044|PG=C01 [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 10 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 08:14:51 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5206579479,-0.8056618451,0.4146914725 C,0,-1.3962328429,-0.4158121838,-0.1871162968 C,0,-0.7470510319,0.9298646008,-0.0113872614 C,0,0.7122732423,0.8484392634,0.5049689028 C,0,1.6615342805,0.2172666774,-0.4774973066 C,0,2.3718649499,-0.8914345165,-0.2647036263 H,0,-3.0648730586,-0.1494733654,1.0918160697 H,0,-2.9448332783,-1.7933272526,0.2532240075 H,0,-0.8808340437,-1.1089205315,-0.8526489585 H,0,-1.340553982,1.5383902736,0.6822119367 H,0,-0.7437993847,1.465006904,-0.9739224792 H,0,1.0501854348,1.8725545946,0.7225862429 H,0,0.733809544,0.2968568282,1.4529046687 H,0,1.7537761272,0.7276626962,-1.4388009427 H,0,3.0440323254,-1.2954815977,-1.0172035239 H,0,2.3113596757,-1.4357966856,0.6757119848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 calculate D2E/DX2 analytically ! ! R2 R(1,6) 4.9402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5501 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1013 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5049 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3338 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 26.8749 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7321 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 121.8448 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 126.2318 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.5037 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 116.4227 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9331 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 119.2189 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 115.8436 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.4641 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 109.6672 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 109.5019 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 109.137 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 108.2932 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 106.5365 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.478 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 107.8273 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 109.436 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 109.0149 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 109.9307 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 106.9246 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 125.4785 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 115.5846 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 118.9362 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 58.6741 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 135.5722 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 80.4904 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 121.8637 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 121.603 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 116.5326 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -108.0791 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 71.1211 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.4076 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 179.6078 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -179.8116 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -0.6114 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 31.3665 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -73.8175 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 167.7489 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -58.4342 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -163.6182 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 77.9482 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 151.9118 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 46.7277 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -71.7059 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 122.1412 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -0.1796 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -116.7459 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -57.0833 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -179.4041 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 64.0297 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 66.3244 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -172.8235 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -56.863 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -171.0613 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -50.2092 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 65.7514 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -55.4651 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 65.3871 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -178.6524 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -119.424 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 60.271 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 120.3949 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -59.9101 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 3.4913 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -176.8137 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 52.8588 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -179.8381 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -0.1596 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -126.8268 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 0.4763 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -179.8453 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520658 -0.805662 0.414691 2 6 0 -1.396233 -0.415812 -0.187116 3 6 0 -0.747051 0.929865 -0.011387 4 6 0 0.712273 0.848439 0.504969 5 6 0 1.661534 0.217267 -0.477497 6 6 0 2.371865 -0.891435 -0.264704 7 1 0 -3.064873 -0.149473 1.091816 8 1 0 -2.944833 -1.793327 0.253224 9 1 0 -0.880834 -1.108921 -0.852649 10 1 0 -1.340554 1.538390 0.682212 11 1 0 -0.743799 1.465007 -0.973922 12 1 0 1.050185 1.872555 0.722586 13 1 0 0.733810 0.296857 1.452905 14 1 0 1.753776 0.727663 -1.438801 15 1 0 3.044032 -1.295482 -1.017204 16 1 0 2.311360 -1.435797 0.675712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333599 0.000000 3 C 2.517792 1.504382 0.000000 4 C 3.632636 2.554038 1.550123 0.000000 5 C 4.396944 3.136088 2.554670 1.504897 0.000000 6 C 4.940214 3.798789 3.620627 2.524639 1.333818 7 H 1.088692 2.119190 2.784659 3.950576 4.993613 8 H 1.086959 2.118870 3.509422 4.518488 5.078884 9 H 2.094550 1.090398 2.209585 2.865724 2.891911 10 H 2.637952 2.139565 1.097100 2.172912 3.478912 11 H 3.200221 2.140611 1.101300 2.165046 2.754800 12 H 4.474211 3.471188 2.158110 1.100161 2.133993 13 H 3.589567 2.781123 2.176648 1.096945 2.143236 14 H 4.904825 3.577262 2.886613 2.208519 1.092299 15 H 5.766804 4.602045 4.509562 3.514329 2.119196 16 H 4.879918 3.940950 3.927128 2.793558 2.117731 6 7 8 9 10 6 C 0.000000 7 H 5.652324 0.000000 8 H 5.417466 1.849298 0.000000 9 H 3.312557 3.077582 2.439562 0.000000 10 H 4.536822 2.447434 3.722645 3.094413 0.000000 11 H 3.970286 3.501600 4.119124 2.580424 1.761897 12 H 3.218884 4.599852 5.442349 3.885794 2.414318 13 H 2.654325 3.841821 4.397785 3.146246 2.537392 14 H 2.093326 5.512964 5.594217 3.264626 3.838079 15 H 1.086885 6.563537 6.142341 3.932742 5.490304 16 H 1.088289 5.543613 5.285252 3.554270 4.709809 11 12 13 14 15 11 H 0.000000 12 H 2.502522 0.000000 13 H 3.072034 1.765299 0.000000 14 H 2.645311 2.545076 3.096431 0.000000 15 H 4.687199 4.127802 3.738195 2.436312 0.000000 16 H 4.524373 3.540896 2.468761 3.076137 1.849989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586487 -0.683321 0.184530 2 6 0 -1.383726 -0.400457 -0.317308 3 6 0 -0.713783 0.944455 -0.242791 4 6 0 0.667490 0.907876 0.459796 5 6 0 1.707043 0.130530 -0.301635 6 6 0 2.346298 -0.951336 0.145568 7 1 0 -3.186009 0.069461 0.693592 8 1 0 -3.022347 -1.675844 0.104501 9 1 0 -0.815511 -1.187683 -0.813670 10 1 0 -1.365894 1.653199 0.282625 11 1 0 -0.573712 1.342297 -1.260123 12 1 0 1.012200 1.945787 0.579252 13 1 0 0.553212 0.491293 1.468105 14 1 0 1.934352 0.502399 -1.303215 15 1 0 3.090878 -1.467097 -0.455189 16 1 0 2.151824 -1.360293 1.135167 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061933 1.8562464 1.6103023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6796414861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 621 DFT opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329339 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D+01 4.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-02 2.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-08 1.88D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-12 3.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 62.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47014 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39004 -0.36728 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17379 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23668 0.29429 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49561 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62901 Alpha virt. eigenvalues -- 0.63980 0.66329 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72194 0.76130 0.83432 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89643 0.92161 0.92668 Alpha virt. eigenvalues -- 0.93610 0.96696 0.97784 1.00043 1.07857 Alpha virt. eigenvalues -- 1.14003 1.15089 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42078 1.47740 1.51557 1.57196 1.63026 Alpha virt. eigenvalues -- 1.68434 1.71002 1.80590 1.84179 1.87284 Alpha virt. eigenvalues -- 1.89313 1.94670 1.98398 1.98787 2.05190 Alpha virt. eigenvalues -- 2.09376 2.17599 2.19313 2.23506 2.24567 Alpha virt. eigenvalues -- 2.33395 2.36194 2.43006 2.48730 2.50199 Alpha virt. eigenvalues -- 2.57096 2.61792 2.77960 2.79476 2.87494 Alpha virt. eigenvalues -- 2.89328 4.10885 4.13186 4.18460 4.33350 Alpha virt. eigenvalues -- 4.42185 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009178 0.685398 -0.034874 -0.000979 0.000197 0.000122 2 C 0.685398 4.771145 0.395994 -0.046179 -0.003546 0.000575 3 C -0.034874 0.395994 5.066798 0.344348 -0.046798 -0.001488 4 C -0.000979 -0.046179 0.344348 5.052035 0.402618 -0.035082 5 C 0.000197 -0.003546 -0.046798 0.402618 4.767290 0.684272 6 C 0.000122 0.000575 -0.001488 -0.035082 0.684272 5.007557 7 H 0.367731 -0.034916 -0.012368 0.000134 0.000009 -0.000001 8 H 0.366551 -0.026044 0.005046 -0.000119 0.000002 0.000002 9 H -0.045463 0.366787 -0.058084 -0.003507 0.008093 0.002272 10 H -0.006151 -0.039719 0.363184 -0.029087 0.004308 -0.000091 11 H 0.000221 -0.036257 0.365011 -0.045822 -0.005499 0.000216 12 H -0.000035 0.005399 -0.037634 0.359605 -0.034315 0.000966 13 H 0.001505 -0.002275 -0.036373 0.365764 -0.039243 -0.006399 14 H -0.000007 -0.000438 -0.001344 -0.058210 0.366367 -0.047393 15 H 0.000001 -0.000029 -0.000124 0.005031 -0.024837 0.364646 16 H -0.000009 0.000022 0.000224 -0.012320 -0.034787 0.369254 7 8 9 10 11 12 1 C 0.367731 0.366551 -0.045463 -0.006151 0.000221 -0.000035 2 C -0.034916 -0.026044 0.366787 -0.039719 -0.036257 0.005399 3 C -0.012368 0.005046 -0.058084 0.363184 0.365011 -0.037634 4 C 0.000134 -0.000119 -0.003507 -0.029087 -0.045822 0.359605 5 C 0.000009 0.000002 0.008093 0.004308 -0.005499 -0.034315 6 C -0.000001 0.000002 0.002272 -0.000091 0.000216 0.000966 7 H 0.577881 -0.044168 0.005910 0.007215 0.000193 -0.000015 8 H -0.044168 0.569430 -0.007780 0.000048 -0.000217 0.000003 9 H 0.005910 -0.007780 0.593639 0.005396 -0.001112 0.000061 10 H 0.007215 0.000048 0.005396 0.596560 -0.034637 -0.003734 11 H 0.000193 -0.000217 -0.001112 -0.034637 0.606813 -0.002236 12 H -0.000015 0.000003 0.000061 -0.003734 -0.002236 0.604320 13 H 0.000049 -0.000046 0.000037 -0.002255 0.005776 -0.033753 14 H 0.000000 0.000000 0.000132 -0.000071 0.004442 -0.002073 15 H 0.000000 0.000000 0.000036 0.000003 0.000004 -0.000211 16 H 0.000000 0.000000 0.000054 -0.000008 0.000022 0.000149 13 14 15 16 1 C 0.001505 -0.000007 0.000001 -0.000009 2 C -0.002275 -0.000438 -0.000029 0.000022 3 C -0.036373 -0.001344 -0.000124 0.000224 4 C 0.365764 -0.058210 0.005031 -0.012320 5 C -0.039243 0.366367 -0.024837 -0.034787 6 C -0.006399 -0.047393 0.364646 0.369254 7 H 0.000049 0.000000 0.000000 0.000000 8 H -0.000046 0.000000 0.000000 0.000000 9 H 0.000037 0.000132 0.000036 0.000054 10 H -0.002255 -0.000071 0.000003 -0.000008 11 H 0.005776 0.004442 0.000004 0.000022 12 H -0.033753 -0.002073 -0.000211 0.000149 13 H 0.589717 0.005396 0.000060 0.006851 14 H 0.005396 0.612346 -0.008273 0.006123 15 H 0.000060 -0.008273 0.568987 -0.043572 16 H 0.006851 0.006123 -0.043572 0.570653 Mulliken charges: 1 1 C -0.343387 2 C -0.035916 3 C -0.311518 4 C -0.298231 5 C -0.044132 6 C -0.339427 7 H 0.132348 8 H 0.137291 9 H 0.133532 10 H 0.139040 11 H 0.143082 12 H 0.143502 13 H 0.145189 14 H 0.123006 15 H 0.138279 16 H 0.137342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073747 2 C 0.097616 3 C -0.029396 4 C -0.009540 5 C 0.078873 6 C -0.063806 APT charges: 1 1 C -0.088658 2 C 0.030890 3 C 0.129759 4 C 0.112979 5 C 0.059703 6 C -0.099538 7 H 0.012975 8 H 0.015593 9 H 0.008788 10 H -0.055224 11 H -0.050409 12 H -0.066375 13 H -0.036790 14 H -0.012113 15 H 0.018845 16 H 0.019576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060091 2 C 0.039678 3 C 0.024126 4 C 0.009814 5 C 0.047590 6 C -0.061117 Electronic spatial extent (au): = 790.1926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0771 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1577 YY= -36.8586 ZZ= -38.0945 XY= -0.6753 XZ= -1.6053 YZ= -0.0478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1208 YY= 1.1784 ZZ= -0.0576 XY= -0.6753 XZ= -1.6053 YZ= -0.0478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9422 YYY= 0.1232 ZZZ= -0.1781 XYY= -0.4409 XXY= -4.3079 XXZ= 0.8149 XZZ= 3.4680 YZZ= 0.6895 YYZ= -0.0970 XYZ= -1.6185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0798 YYYY= -212.0966 ZZZZ= -92.1548 XXXY= -9.6289 XXXZ= -24.4486 YYYX= 3.9215 YYYZ= 1.4188 ZZZX= -1.1594 ZZZY= -2.1093 XXYY= -153.7144 XXZZ= -148.1248 YYZZ= -51.0880 XXYZ= 1.7939 YYXZ= 0.5409 ZZXY= -3.0965 N-N= 2.156796414861D+02 E-N=-9.733610286174D+02 KE= 2.322206053388D+02 Exact polarizability: 76.089 -4.911 62.776 -7.923 -2.915 47.995 Approx polarizability: 97.952 -8.332 90.997 -13.020 -8.121 70.387 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4852 -0.0002 0.0009 0.0009 7.2038 8.3282 Low frequencies --- 75.0266 103.1913 125.5529 Diagonal vibrational polarizability: 3.1665309 1.3943242 2.2306854 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.9960 103.1793 125.5527 Red. masses -- 2.9172 2.0940 2.1118 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0868 0.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.11 -0.04 0.02 -0.06 -0.01 0.07 0.13 2 6 0.07 0.05 -0.11 0.07 -0.08 0.15 -0.08 -0.01 -0.08 3 6 0.00 0.08 -0.04 0.03 -0.06 -0.02 0.02 -0.06 -0.14 4 6 -0.01 0.09 -0.02 0.02 0.07 0.02 -0.07 -0.10 0.04 5 6 -0.02 0.02 0.04 0.07 0.12 0.03 0.09 0.08 0.08 6 6 -0.23 -0.11 0.02 -0.14 -0.06 -0.10 0.05 0.02 -0.04 7 1 0.25 -0.24 0.33 -0.16 0.12 -0.36 0.14 0.12 0.23 8 1 0.27 -0.15 0.06 -0.01 -0.01 0.06 -0.09 0.10 0.22 9 1 0.03 0.16 -0.33 0.19 -0.18 0.44 -0.20 -0.05 -0.18 10 1 -0.04 0.02 0.00 0.00 0.00 -0.14 0.01 0.03 -0.27 11 1 -0.01 0.14 -0.02 0.05 -0.19 -0.07 0.16 -0.14 -0.15 12 1 0.01 0.09 -0.04 -0.05 0.09 0.00 -0.14 -0.10 0.25 13 1 -0.05 0.12 -0.01 0.02 0.07 0.02 -0.20 -0.25 -0.03 14 1 0.13 0.07 0.09 0.25 0.28 0.13 0.25 0.30 0.19 15 1 -0.25 -0.17 0.06 -0.12 -0.03 -0.10 0.18 0.17 -0.01 16 1 -0.40 -0.16 -0.03 -0.32 -0.23 -0.20 -0.11 -0.20 -0.16 4 5 6 A A A Frequencies -- 262.2420 344.1997 402.7107 Red. masses -- 2.0236 1.9815 1.9725 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6528 0.5251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 -0.02 -0.10 0.00 -0.07 -0.09 0.00 2 6 -0.10 -0.02 -0.03 -0.03 0.13 0.09 -0.09 0.05 0.01 3 6 -0.03 -0.05 0.10 -0.06 0.15 -0.04 0.01 0.02 -0.05 4 6 0.09 0.03 -0.11 -0.04 -0.09 -0.08 0.03 0.13 0.03 5 6 0.17 0.06 -0.03 0.06 -0.04 -0.03 0.01 -0.04 0.15 6 6 -0.01 -0.01 0.06 0.05 -0.03 0.03 0.10 -0.09 -0.07 7 1 0.01 -0.08 0.22 -0.32 -0.21 -0.19 -0.15 -0.23 0.12 8 1 -0.20 0.04 -0.20 0.31 -0.24 0.09 0.04 -0.12 -0.14 9 1 -0.23 0.04 -0.26 0.16 0.13 0.30 -0.13 0.08 -0.09 10 1 0.04 -0.13 0.30 0.04 0.21 0.01 0.03 0.16 -0.21 11 1 -0.24 0.09 0.13 -0.09 0.12 -0.05 0.11 -0.16 -0.10 12 1 0.00 0.08 -0.22 0.06 -0.14 0.11 0.04 0.16 -0.29 13 1 0.21 0.13 -0.06 -0.13 -0.22 -0.14 0.01 0.43 0.15 14 1 0.42 0.13 0.05 0.29 0.09 0.07 -0.05 -0.05 0.12 15 1 0.11 -0.04 0.22 0.25 0.09 0.17 -0.02 0.04 -0.32 16 1 -0.29 -0.04 -0.01 -0.16 -0.14 -0.06 0.33 -0.26 -0.09 7 8 9 A A A Frequencies -- 463.3277 618.0818 689.5548 Red. masses -- 1.7935 1.4233 1.5158 Frc consts -- 0.2268 0.3203 0.4247 IR Inten -- 0.4022 4.6590 11.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.02 0.02 -0.03 0.01 0.02 -0.02 2 6 0.07 -0.05 -0.04 0.06 0.01 0.10 0.07 -0.02 0.12 3 6 -0.12 0.02 0.03 0.03 -0.01 0.03 -0.06 0.03 -0.04 4 6 -0.09 0.03 -0.06 -0.04 -0.02 -0.02 -0.06 0.01 -0.06 5 6 -0.02 -0.06 0.08 -0.11 -0.06 -0.03 0.09 0.03 0.04 6 6 0.08 -0.06 -0.02 0.00 0.03 0.00 0.02 -0.04 0.00 7 1 0.16 0.26 -0.15 0.14 -0.08 0.26 0.15 -0.06 0.25 8 1 -0.05 0.12 0.21 -0.14 0.12 -0.43 -0.19 0.14 -0.44 9 1 0.15 -0.07 0.08 -0.06 0.10 -0.19 -0.04 0.09 -0.17 10 1 -0.16 -0.21 0.29 0.01 0.12 -0.18 -0.05 0.01 0.00 11 1 -0.32 0.27 0.10 0.09 -0.25 -0.06 -0.27 -0.07 -0.11 12 1 -0.03 0.03 -0.24 0.10 -0.05 -0.16 -0.10 -0.01 0.29 13 1 -0.11 0.21 0.01 0.01 0.10 0.03 -0.25 -0.24 -0.18 14 1 0.15 0.05 0.16 0.13 0.17 0.11 -0.05 -0.17 -0.07 15 1 0.21 0.20 -0.08 0.35 0.33 0.18 -0.25 -0.23 -0.17 16 1 0.07 -0.32 -0.13 -0.24 -0.18 -0.13 0.23 0.07 0.09 10 11 12 A A A Frequencies -- 841.2928 850.6414 938.9505 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8358 0.8291 0.6979 IR Inten -- 2.5902 1.3293 38.9793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.07 0.06 -0.02 0.07 -0.04 0.15 2 6 0.00 0.07 0.03 0.02 0.12 0.00 -0.02 0.01 -0.04 3 6 0.15 -0.09 -0.03 -0.09 -0.10 0.09 0.00 0.00 -0.01 4 6 -0.02 -0.10 -0.13 -0.11 -0.11 0.00 0.00 0.00 0.01 5 6 -0.06 0.05 0.10 0.09 0.04 -0.01 0.00 0.00 0.00 6 6 -0.06 0.06 0.02 0.02 -0.02 -0.02 0.01 0.00 0.00 7 1 -0.24 -0.18 0.03 -0.01 -0.02 -0.02 -0.29 0.17 -0.59 8 1 0.28 -0.07 -0.16 0.24 -0.01 -0.05 -0.29 0.18 -0.62 9 1 -0.13 -0.05 0.06 0.13 0.19 0.02 0.00 -0.02 0.02 10 1 0.35 -0.23 0.40 -0.06 0.13 -0.19 0.00 -0.02 0.01 11 1 -0.16 0.22 0.05 0.21 -0.33 0.03 0.01 0.04 0.01 12 1 -0.13 -0.05 -0.22 -0.34 0.02 -0.46 0.00 0.00 -0.03 13 1 -0.12 0.02 -0.09 0.17 0.25 0.18 -0.01 0.03 0.02 14 1 -0.09 0.00 0.08 -0.07 0.02 -0.05 -0.02 0.02 0.00 15 1 -0.17 0.21 -0.24 -0.13 -0.28 0.03 -0.01 -0.06 0.02 16 1 0.16 -0.10 -0.01 -0.03 0.18 0.05 -0.05 0.02 -0.01 13 14 15 A A A Frequencies -- 940.3356 956.3557 976.6103 Red. masses -- 1.3474 1.4655 1.4584 Frc consts -- 0.7020 0.7897 0.8195 IR Inten -- 35.3852 2.5113 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.07 0.00 0.04 0.06 0.02 2 6 0.00 -0.01 0.00 0.02 0.01 0.02 -0.01 0.05 -0.04 3 6 0.00 0.02 0.00 0.02 -0.05 -0.06 -0.04 -0.10 0.07 4 6 0.01 -0.01 -0.01 -0.04 0.08 0.09 0.02 0.10 -0.02 5 6 -0.04 -0.03 -0.01 0.00 -0.04 -0.05 -0.01 -0.02 -0.04 6 6 0.11 0.10 0.07 0.08 -0.03 -0.04 -0.01 0.00 0.06 7 1 0.05 0.03 0.01 -0.26 -0.23 0.14 -0.21 -0.08 -0.09 8 1 -0.05 0.00 0.06 0.36 -0.07 -0.17 0.31 -0.05 -0.06 9 1 0.02 0.02 -0.01 -0.22 -0.17 0.05 -0.08 -0.01 -0.01 10 1 0.02 0.04 -0.01 -0.13 -0.32 0.11 -0.19 -0.07 -0.16 11 1 0.02 -0.01 0.00 -0.14 0.19 0.01 0.03 -0.25 0.01 12 1 0.04 -0.02 -0.03 -0.06 0.08 0.09 -0.12 0.10 0.34 13 1 0.02 0.00 0.00 -0.20 0.10 0.08 0.15 -0.29 -0.17 14 1 0.02 0.02 0.02 -0.09 0.11 -0.02 0.22 -0.28 -0.08 15 1 -0.52 -0.38 -0.30 0.12 -0.31 0.26 -0.01 0.27 -0.17 16 1 -0.46 -0.41 -0.26 -0.31 0.13 -0.05 0.14 -0.35 -0.06 16 17 18 A A A Frequencies -- 1031.1171 1041.2602 1043.1913 Red. masses -- 1.7606 1.0908 1.3588 Frc consts -- 1.1029 0.6968 0.8713 IR Inten -- 3.4417 5.6495 16.0587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 2 6 0.01 0.00 0.01 0.03 -0.01 0.06 0.02 0.00 0.04 3 6 -0.14 -0.01 -0.08 0.02 -0.01 0.02 -0.08 0.00 -0.06 4 6 0.15 -0.08 0.05 -0.01 0.02 -0.01 0.08 -0.05 0.03 5 6 -0.06 -0.02 0.01 -0.02 -0.02 -0.01 0.05 0.05 0.05 6 6 -0.03 0.04 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.09 -0.11 0.09 -0.15 0.14 -0.40 -0.08 0.03 -0.13 8 1 0.18 0.00 -0.17 0.10 -0.08 0.31 0.10 -0.03 0.06 9 1 -0.04 -0.05 0.04 -0.28 0.21 -0.64 -0.14 0.09 -0.28 10 1 -0.24 -0.12 -0.06 0.08 0.03 0.04 -0.08 -0.04 0.00 11 1 -0.21 -0.02 -0.09 -0.04 -0.10 -0.02 -0.16 -0.02 -0.07 12 1 0.35 -0.12 -0.12 0.00 0.01 0.02 0.14 -0.06 -0.05 13 1 0.22 0.00 0.09 -0.11 0.00 -0.02 0.15 0.03 0.07 14 1 0.31 0.39 0.25 0.16 0.18 0.11 -0.56 -0.34 -0.23 15 1 -0.22 -0.03 -0.16 -0.05 -0.11 0.00 0.18 0.20 0.09 16 1 0.25 0.19 0.13 0.08 0.14 0.06 -0.30 -0.22 -0.16 19 20 21 A A A Frequencies -- 1111.6514 1164.1789 1248.8276 Red. masses -- 1.5181 1.8530 1.3996 Frc consts -- 1.1053 1.4797 1.2861 IR Inten -- 3.2962 3.8247 1.3364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.01 0.07 0.02 -0.01 -0.01 0.00 2 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 3 6 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 4 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 5 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 6 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 7 1 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 8 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 9 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 10 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 11 1 0.44 0.40 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 12 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 13 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 14 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 15 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 16 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 22 23 24 A A A Frequencies -- 1278.1738 1332.7973 1337.1246 Red. masses -- 1.3003 1.2264 1.2312 Frc consts -- 1.2516 1.2835 1.2969 IR Inten -- 0.5022 1.6762 0.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 -0.05 0.04 0.03 -0.06 0.03 0.04 2 6 0.00 -0.10 -0.04 0.02 -0.04 -0.02 0.04 -0.04 -0.02 3 6 -0.05 0.05 -0.01 -0.01 -0.03 -0.02 0.00 -0.02 0.00 4 6 0.05 -0.01 0.04 -0.02 0.01 0.02 0.02 0.01 -0.03 5 6 -0.02 -0.01 -0.03 -0.01 -0.01 0.05 0.01 0.01 -0.05 6 6 0.00 -0.01 0.01 0.00 0.05 -0.06 0.00 -0.04 0.06 7 1 -0.11 -0.08 0.05 -0.21 -0.12 0.08 -0.26 -0.14 0.08 8 1 0.19 -0.02 -0.11 0.02 0.01 -0.01 -0.04 0.01 0.02 9 1 0.04 -0.09 -0.02 0.47 0.34 -0.13 0.47 0.35 -0.15 10 1 0.57 0.48 0.18 0.13 0.00 0.09 -0.09 -0.08 -0.04 11 1 -0.18 -0.13 -0.10 0.11 0.05 0.03 0.18 0.11 0.07 12 1 -0.46 0.16 0.02 0.22 -0.07 0.01 -0.01 0.02 0.01 13 1 0.00 0.05 0.06 -0.03 0.03 0.03 -0.14 -0.01 -0.06 14 1 0.01 0.04 0.00 0.39 -0.48 -0.03 -0.38 0.45 0.01 15 1 0.03 0.03 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 16 1 0.02 -0.06 -0.01 -0.17 0.23 -0.03 0.16 -0.22 0.02 25 26 27 A A A Frequencies -- 1360.6916 1377.3492 1472.8971 Red. masses -- 1.3157 1.3649 1.1755 Frc consts -- 1.4352 1.5256 1.5025 IR Inten -- 1.5364 8.4880 1.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 2 6 0.00 0.01 0.02 0.04 -0.01 -0.03 0.05 0.03 -0.02 3 6 -0.08 -0.03 0.02 0.09 0.09 0.05 -0.03 0.00 0.00 4 6 0.13 -0.01 -0.03 0.07 -0.06 -0.01 0.03 -0.01 0.02 5 6 0.01 -0.03 0.01 -0.01 -0.03 0.03 -0.05 0.07 0.00 6 6 -0.01 0.03 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.02 7 1 0.08 0.04 -0.01 -0.21 -0.14 0.04 -0.23 -0.23 0.05 8 1 0.00 0.00 -0.03 -0.14 0.04 0.11 -0.31 0.11 0.18 9 1 -0.13 -0.08 0.03 0.10 0.03 -0.04 -0.11 -0.12 0.03 10 1 -0.05 0.03 -0.03 -0.46 -0.20 -0.23 0.05 -0.05 0.15 11 1 0.49 0.17 0.18 -0.36 -0.19 -0.13 0.11 -0.16 -0.04 12 1 -0.21 0.09 -0.01 -0.53 0.14 -0.08 0.04 0.00 -0.17 13 1 -0.71 0.12 -0.07 -0.08 0.03 0.01 -0.16 -0.09 -0.05 14 1 0.04 -0.07 0.00 0.08 -0.10 0.03 0.14 -0.16 -0.05 15 1 -0.01 0.14 -0.10 0.00 0.06 -0.04 0.09 -0.36 0.40 16 1 -0.13 0.12 -0.01 -0.12 0.13 0.00 0.32 -0.34 -0.09 28 29 30 A A A Frequencies -- 1479.4845 1509.2185 1515.1809 Red. masses -- 1.1904 1.1076 1.1157 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6010 9.4438 2.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.07 -0.05 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.04 0.01 0.01 0.01 -0.07 0.02 0.00 0.05 -0.01 4 6 0.03 -0.02 0.01 0.00 0.03 0.05 -0.01 0.04 0.06 5 6 -0.04 0.05 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 6 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 0.33 0.33 -0.07 -0.10 -0.09 0.01 0.07 0.07 0.00 8 1 0.45 -0.17 -0.26 -0.12 0.05 0.08 0.09 -0.04 -0.06 9 1 0.15 0.15 -0.04 -0.05 -0.03 -0.01 0.03 0.01 0.01 10 1 -0.15 -0.01 -0.17 0.07 0.35 -0.43 -0.01 -0.22 0.33 11 1 -0.09 0.12 0.03 -0.31 0.41 0.15 0.18 -0.32 -0.12 12 1 -0.06 0.02 -0.15 0.06 0.04 -0.40 0.02 0.09 -0.53 13 1 -0.14 -0.06 -0.04 -0.09 -0.38 -0.14 -0.07 -0.51 -0.19 14 1 0.10 -0.12 -0.02 -0.01 -0.01 0.00 -0.06 0.03 0.00 15 1 0.06 -0.26 0.28 -0.01 0.04 -0.04 -0.02 0.12 -0.13 16 1 0.22 -0.24 -0.07 -0.04 0.03 0.01 -0.11 0.10 0.03 31 32 33 A A A Frequencies -- 1731.8815 1732.9968 3011.9269 Red. masses -- 4.4555 4.4665 1.0671 Frc consts -- 7.8738 7.9033 5.7036 IR Inten -- 6.8859 6.1254 26.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 0.32 0.09 -0.13 0.00 0.00 0.00 2 6 0.08 0.03 -0.03 -0.35 -0.15 0.13 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.05 0.04 -0.01 -0.01 0.04 -0.06 4 6 0.04 -0.05 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 5 6 -0.22 0.33 -0.08 -0.05 0.08 -0.02 0.00 0.00 0.00 6 6 0.18 -0.29 0.11 0.04 -0.07 0.03 0.00 0.00 0.00 7 1 0.05 0.11 0.01 -0.20 -0.45 -0.03 0.00 0.01 0.00 8 1 0.05 -0.08 -0.04 -0.21 0.34 0.19 0.00 -0.01 0.00 9 1 -0.05 -0.08 -0.01 0.17 0.37 0.02 0.01 -0.01 0.00 10 1 0.02 0.03 -0.03 -0.13 -0.13 -0.01 0.19 -0.20 -0.17 11 1 -0.04 -0.01 0.00 0.06 0.09 0.02 -0.13 -0.32 0.85 12 1 0.10 -0.06 -0.04 0.01 0.00 -0.03 0.07 0.22 0.02 13 1 -0.13 0.11 0.04 -0.06 0.01 0.00 0.00 0.00 -0.02 14 1 0.28 -0.21 -0.21 0.06 -0.05 -0.05 0.00 0.00 -0.01 15 1 0.11 0.13 -0.41 0.03 0.03 -0.09 0.00 0.00 0.00 16 1 -0.34 0.24 0.27 -0.08 0.05 0.06 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.9660 3072.8306 3082.1125 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7376 6.0876 6.1396 IR Inten -- 36.1451 26.1253 25.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.02 -0.01 -0.03 4 6 -0.02 -0.06 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 -0.04 0.05 0.03 0.02 -0.02 -0.02 10 1 0.02 -0.03 -0.02 0.51 -0.56 -0.42 -0.23 0.24 0.18 11 1 0.03 0.08 -0.21 0.02 0.09 -0.20 -0.02 -0.08 0.20 12 1 0.28 0.84 0.08 -0.08 -0.23 -0.03 -0.09 -0.26 -0.04 13 1 -0.05 -0.16 0.35 -0.04 -0.14 0.33 -0.09 -0.32 0.77 14 1 0.00 -0.01 0.02 0.01 0.02 -0.05 0.03 0.05 -0.13 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3131.6377 3149.8583 3156.8360 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2688 6.2057 6.2517 IR Inten -- 30.3471 19.6847 5.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 0.07 0.00 0.00 0.00 0.00 -0.01 0.02 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 7 1 0.00 0.00 0.00 0.34 -0.44 -0.29 0.02 -0.02 -0.02 8 1 0.00 0.00 0.00 0.22 0.53 0.05 0.01 0.02 0.00 9 1 -0.01 0.01 0.01 0.27 -0.38 -0.24 -0.03 0.04 0.02 10 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 11 1 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.02 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.20 0.33 -0.88 0.00 0.00 -0.01 0.04 0.06 -0.17 15 1 -0.14 0.09 0.12 0.00 0.00 0.00 0.41 -0.28 -0.34 16 1 0.02 0.03 -0.08 0.00 0.00 0.00 -0.15 -0.28 0.70 40 41 42 A A A Frequencies -- 3158.8510 3231.8217 3235.0860 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8631 6.8807 IR Inten -- 5.9372 22.3116 21.7208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 2 6 0.04 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 7 1 0.27 -0.35 -0.23 -0.33 0.41 0.28 0.00 0.00 0.00 8 1 0.09 0.22 0.02 0.32 0.72 0.06 0.00 0.00 0.00 9 1 -0.43 0.59 0.38 -0.07 0.10 0.06 0.00 0.00 0.00 10 1 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.03 -0.09 15 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 16 1 0.01 0.02 -0.05 0.00 0.00 0.00 0.11 0.24 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.96737 972.253041120.74682 X 0.99995 -0.00724 -0.00659 Y 0.00723 0.99997 -0.00134 Z 0.00660 0.00129 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34104 0.08909 0.07728 Rotational constants (GHZ): 7.10619 1.85625 1.61030 Zero-point vibrational energy 374490.8 (Joules/Mol) 89.50546 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.90 148.45 180.64 377.31 495.23 (Kelvin) 579.41 666.62 889.28 992.11 1210.43 1223.88 1350.94 1352.93 1375.98 1405.12 1483.55 1498.14 1500.92 1599.42 1674.99 1796.78 1839.00 1917.60 1923.82 1957.73 1981.70 2119.17 2128.65 2171.43 2180.00 2491.79 2493.39 4333.49 4349.37 4421.11 4434.47 4505.72 4531.94 4541.98 4544.88 4649.86 4654.56 Zero-point correction= 0.142636 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.111225 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.369 83.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.264 19.407 17.066 Vibration 1 0.599 1.966 4.018 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.928 3.013 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.193 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.331 0.756 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692318D-51 -51.159694 -117.799550 Total V=0 0.280663D+15 14.448185 33.268175 Vib (Bot) 0.125785D-63 -63.900371 -147.136041 Vib (Bot) 1 0.274812D+01 0.439036 1.010918 Vib (Bot) 2 0.198780D+01 0.298372 0.687028 Vib (Bot) 3 0.162552D+01 0.210993 0.485830 Vib (Bot) 4 0.739839D+00 -0.130863 -0.301323 Vib (Bot) 5 0.538031D+00 -0.269193 -0.619839 Vib (Bot) 6 0.441712D+00 -0.354861 -0.817098 Vib (Bot) 7 0.366089D+00 -0.436413 -1.004879 Vib (Bot) 8 0.237083D+00 -0.625100 -1.439345 Vib (V=0) 0.509928D+02 1.707509 3.931684 Vib (V=0) 1 0.329324D+01 0.517623 1.191871 Vib (V=0) 2 0.254972D+01 0.406492 0.935983 Vib (V=0) 3 0.220068D+01 0.342558 0.788768 Vib (V=0) 4 0.139295D+01 0.143936 0.331425 Vib (V=0) 5 0.123449D+01 0.091488 0.210659 Vib (V=0) 6 0.116717D+01 0.067132 0.154578 Vib (V=0) 7 0.111969D+01 0.049100 0.113056 Vib (V=0) 8 0.105336D+01 0.022577 0.051986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188312D+06 5.274879 12.145857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001882 0.000000317 0.000004435 2 6 0.000000433 -0.000000908 0.000001614 3 6 0.000000233 0.000000441 0.000000725 4 6 0.000001121 -0.000000129 -0.000001549 5 6 -0.000000546 -0.000000433 -0.000001551 6 6 -0.000001533 0.000000435 -0.000002345 7 1 0.000001657 0.000000921 0.000003412 8 1 0.000001013 -0.000000090 0.000003781 9 1 -0.000001038 -0.000000244 0.000001454 10 1 0.000000792 0.000000369 0.000000545 11 1 -0.000000913 -0.000000468 -0.000000440 12 1 0.000000511 0.000000551 -0.000002480 13 1 0.000001501 0.000000813 -0.000000815 14 1 -0.000001597 -0.000000827 -0.000002493 15 1 -0.000000972 -0.000000872 -0.000002646 16 1 0.000001222 0.000000123 -0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004435 RMS 0.000001521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000968 RMS 0.000000228 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00100 0.00139 0.00191 0.00791 0.00985 Eigenvalues --- 0.01398 0.01708 0.01851 0.02168 0.02423 Eigenvalues --- 0.02818 0.03087 0.04333 0.04471 0.05065 Eigenvalues --- 0.05801 0.06465 0.07468 0.07563 0.07885 Eigenvalues --- 0.08289 0.08636 0.10097 0.11790 0.12549 Eigenvalues --- 0.13061 0.17072 0.24059 0.27896 0.29497 Eigenvalues --- 0.32474 0.32602 0.33644 0.33774 0.34813 Eigenvalues --- 0.35302 0.35697 0.35818 0.36297 0.36335 Eigenvalues --- 0.57967 0.62313 Angle between quadratic step and forces= 64.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 0.00000 0.00000 0.00000 0.00000 2.52014 R2 9.33565 0.00000 0.00000 -0.00001 -0.00001 9.33564 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R6 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R7 2.92931 0.00000 0.00000 0.00000 0.00000 2.92931 R8 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R9 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 R10 2.84384 0.00000 0.00000 0.00000 0.00000 2.84384 R11 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R12 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R13 2.52055 0.00000 0.00000 0.00000 0.00000 2.52055 R14 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 0.46906 0.00000 0.00000 0.00000 0.00000 0.46906 A2 2.12463 0.00000 0.00000 0.00000 0.00000 2.12462 A3 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A4 2.20316 0.00000 0.00000 0.00000 0.00000 2.20316 A5 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A6 2.03196 0.00000 0.00000 0.00001 0.00001 2.03197 A7 2.18049 0.00000 0.00000 0.00000 0.00000 2.18050 A8 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A9 2.02185 0.00000 0.00000 0.00000 0.00000 2.02185 A10 1.98032 0.00000 0.00000 0.00000 0.00000 1.98032 A11 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A12 1.91117 0.00000 0.00000 0.00000 0.00000 1.91117 A13 1.90480 0.00000 0.00000 0.00000 0.00000 1.90480 A14 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A15 1.85941 0.00000 0.00000 0.00000 0.00000 1.85941 A16 1.98056 0.00000 0.00000 0.00000 0.00000 1.98056 A17 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A18 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A19 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A20 1.91865 0.00000 0.00000 0.00000 0.00000 1.91866 A21 1.86619 0.00000 0.00000 0.00000 0.00000 1.86619 A22 2.19001 0.00000 0.00000 0.00000 0.00000 2.19002 A23 2.01733 0.00000 0.00000 0.00000 0.00000 2.01733 A24 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 A25 1.02406 0.00000 0.00000 0.00000 0.00000 1.02406 A26 2.36618 0.00000 0.00000 -0.00001 -0.00001 2.36617 A27 1.40482 0.00000 0.00000 0.00001 0.00001 1.40484 A28 2.12692 0.00000 0.00000 0.00000 0.00000 2.12692 A29 2.12237 0.00000 0.00000 0.00000 0.00000 2.12238 A30 2.03388 0.00000 0.00000 0.00000 0.00000 2.03387 D1 -1.88634 0.00000 0.00000 0.00000 0.00000 -1.88634 D2 1.24130 0.00000 0.00000 0.00001 0.00001 1.24130 D3 0.00711 0.00000 0.00000 -0.00001 -0.00001 0.00711 D4 3.13475 0.00000 0.00000 0.00000 0.00000 3.13475 D5 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13831 D6 -0.01067 0.00000 0.00000 0.00001 0.00001 -0.01066 D7 0.54745 0.00000 0.00000 -0.00001 -0.00001 0.54744 D8 -1.28836 0.00000 0.00000 -0.00001 -0.00001 -1.28837 D9 2.92777 0.00000 0.00000 -0.00001 -0.00001 2.92776 D10 -1.01987 0.00000 0.00000 -0.00001 -0.00001 -1.01988 D11 -2.85568 0.00000 0.00000 -0.00001 -0.00001 -2.85569 D12 1.36045 0.00000 0.00000 -0.00002 -0.00002 1.36044 D13 2.65136 0.00000 0.00000 -0.00001 -0.00001 2.65135 D14 0.81555 0.00000 0.00000 -0.00001 -0.00001 0.81554 D15 -1.25150 0.00000 0.00000 -0.00002 -0.00002 -1.25152 D16 2.13177 0.00000 0.00000 0.00000 0.00000 2.13177 D17 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D18 -2.03760 0.00000 0.00000 0.00000 0.00000 -2.03760 D19 -0.99629 0.00000 0.00000 -0.00001 -0.00001 -0.99630 D20 -3.13119 0.00000 0.00000 -0.00001 -0.00001 -3.13120 D21 1.11753 0.00000 0.00000 -0.00001 -0.00001 1.11752 D22 1.15758 0.00000 0.00000 -0.00001 -0.00001 1.15757 D23 -3.01634 0.00000 0.00000 -0.00001 -0.00001 -3.01635 D24 -0.99245 0.00000 0.00000 -0.00001 -0.00001 -0.99246 D25 -2.98558 0.00000 0.00000 0.00000 0.00000 -2.98559 D26 -0.87632 0.00000 0.00000 -0.00001 -0.00001 -0.87632 D27 1.14758 0.00000 0.00000 -0.00001 -0.00001 1.14757 D28 -0.96805 0.00000 0.00000 0.00000 0.00000 -0.96805 D29 1.14122 0.00000 0.00000 -0.00001 -0.00001 1.14121 D30 -3.11807 0.00000 0.00000 -0.00001 -0.00001 -3.11808 D31 -2.08434 0.00000 0.00000 0.00000 0.00000 -2.08434 D32 1.05193 0.00000 0.00000 0.00000 0.00000 1.05192 D33 2.10129 0.00000 0.00000 0.00001 0.00001 2.10129 D34 -1.04563 0.00000 0.00000 0.00000 0.00000 -1.04563 D35 0.06093 0.00000 0.00000 0.00000 0.00000 0.06094 D36 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08598 D37 0.92256 0.00000 0.00000 0.00001 0.00001 0.92257 D38 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D39 -0.00279 0.00000 0.00000 -0.00001 -0.00001 -0.00280 D40 -2.21355 0.00000 0.00000 0.00001 0.00001 -2.21353 D41 0.00831 0.00000 0.00000 0.00000 0.00000 0.00832 D42 -3.13889 0.00000 0.00000 -0.00001 -0.00001 -3.13890 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.619418D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,6) 4.9402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5044 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1013 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5049 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1002 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3338 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0923 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,6) 26.8749 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.7321 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.8448 -DE/DX = 0.0 ! ! A4 A(6,1,7) 126.2318 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.5037 -DE/DX = 0.0 ! ! A6 A(7,1,8) 116.4227 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9331 -DE/DX = 0.0 ! ! A8 A(1,2,9) 119.2189 -DE/DX = 0.0 ! ! A9 A(3,2,9) 115.8436 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.4641 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.6672 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.5019 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.137 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.2932 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.5365 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.478 -DE/DX = 0.0 ! ! A17 A(3,4,12) 107.8273 -DE/DX = 0.0 ! ! A18 A(3,4,13) 109.436 -DE/DX = 0.0 ! ! A19 A(5,4,12) 109.0149 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.9307 -DE/DX = 0.0 ! ! A21 A(12,4,13) 106.9246 -DE/DX = 0.0 ! ! A22 A(4,5,6) 125.4785 -DE/DX = 0.0 ! ! A23 A(4,5,14) 115.5846 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.9362 -DE/DX = 0.0 ! ! A25 A(1,6,5) 58.6741 -DE/DX = 0.0 ! ! A26 A(1,6,15) 135.5722 -DE/DX = 0.0 ! ! A27 A(1,6,16) 80.4904 -DE/DX = 0.0 ! ! A28 A(5,6,15) 121.8637 -DE/DX = 0.0 ! ! A29 A(5,6,16) 121.603 -DE/DX = 0.0 ! ! A30 A(15,6,16) 116.5326 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -108.0791 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 71.1211 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.4076 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.6078 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -179.8116 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -0.6114 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 31.3665 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -73.8175 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 167.7489 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -58.4342 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -163.6182 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 77.9482 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 151.9118 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 46.7277 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -71.7059 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 122.1412 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -0.1796 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -116.7459 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -57.0833 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -179.4041 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 64.0297 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 66.3244 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -172.8235 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -56.863 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -171.0613 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -50.2092 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 65.7514 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -55.4651 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 65.3871 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -178.6524 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -119.424 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 60.271 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 120.3949 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -59.9101 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 3.4913 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -176.8137 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 52.8588 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -179.8381 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -0.1596 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -126.8268 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 0.4763 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -179.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|OC113|11-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-2.5206579479,-0.8056618451,0.4146 914725|C,-1.3962328429,-0.4158121838,-0.1871162968|C,-0.7470510319,0.9 298646008,-0.0113872614|C,0.7122732423,0.8484392634,0.5049689028|C,1.6 615342805,0.2172666774,-0.4774973066|C,2.3718649499,-0.8914345165,-0.2 647036263|H,-3.0648730586,-0.1494733654,1.0918160697|H,-2.9448332783,- 1.7933272526,0.2532240075|H,-0.8808340437,-1.1089205315,-0.8526489585| H,-1.340553982,1.5383902736,0.6822119367|H,-0.7437993847,1.465006904,- 0.9739224792|H,1.0501854348,1.8725545946,0.7225862429|H,0.733809544,0. 2968568282,1.4529046687|H,1.7537761272,0.7276626962,-1.4388009427|H,3. 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01,-0.00107758,0.00759296,0.00010970,0.00268524,0.00072530,0.00754953, -0.01015280,-0.00411021,0.12083702,-0.00001186,-0.00010526,0.00003070, 0.00004848,0.00019294,0.00014392,-0.00010250,0.00034470,0.00043089,-0. 00178472,-0.00310455,-0.00004536,0.00142222,0.00291599,-0.00259035,0.0 2197476,0.12411088,-0.26545191,0.00000384,0.00000575,-0.00004163,-0.00 001571,-0.00001837,0.00000879,0.00003907,-0.00001296,-0.00013684,-0.00 017501,-0.00001469,-0.00008043,0.00010081,-0.00002930,-0.00007441,0.00 036330,-0.00041298,0.00000649,-0.00055161,0.00043088,0.00061536,0.0025 5010,0.00276611,0.00274274,-0.00025840,0.01043668,-0.01345302,-0.02360 276,-0.13750582,0.27789505||0.00000188,-0.00000032,-0.00000443,-0.0000 0043,0.00000091,-0.00000161,-0.00000023,-0.00000044,-0.00000073,-0.000 00112,0.00000013,0.00000155,0.00000055,0.00000043,0.00000155,0.0000015 3,-0.00000043,0.00000235,-0.00000166,-0.00000092,-0.00000341,-0.000001 01,0.00000009,-0.00000378,0.00000104,0.00000024,-0.00000145,-0.0000007 9,-0.00000037,-0.00000054,0.00000091,0.00000047,0.00000044,-0.00000051 ,-0.00000055,0.00000248,-0.00000150,-0.00000081,0.00000082,0.00000160, 0.00000083,0.00000249,0.00000097,0.00000087,0.00000265,-0.00000122,-0. 00000012,0.00000165|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 08:16:02 2016.