Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\chair\reop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 0.54085 -0.35341 -0.15466 C -0.57023 0.47923 -0.13676 H 1.53676 0.04365 -0.16952 H 0.43379 -1.42198 -0.15411 H -0.40209 1.54152 -0.13774 C -1.88379 0.0307 -0.11635 H -2.70862 0.71569 -0.10199 H -2.11181 -1.01878 -0.11401 C 0.54161 -0.9902 1.70973 C -0.7393 -1.52311 1.76818 H 1.41006 -1.61869 1.73199 H 0.69917 0.06982 1.64033 H -0.83613 -2.59208 1.83643 C -1.90317 -0.76694 1.74299 H -2.87046 -1.22729 1.78975 H -1.86755 0.30431 1.67537 Add virtual bond connecting atoms C9 and C1 Dist= 3.72D+00. Add virtual bond connecting atoms C9 and H4 Dist= 3.62D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.50D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.56D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9701 calculate D2E/DX2 analytically ! ! R5 R(1,12) 1.851 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3882 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.9162 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.8126 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.8856 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0755 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3882 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4207 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.123 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.4816 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 85.3437 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.4564 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 97.6112 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 81.3339 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 103.6237 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 117.8502 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 124.3046 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 117.8451 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 121.4452 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 121.1097 calculate D2E/DX2 analytically ! ! A14 A(2,6,16) 87.5518 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 117.4451 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 84.101 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 98.4679 calculate D2E/DX2 analytically ! ! A18 A(6,8,14) 81.2652 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 99.4117 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 102.0878 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 84.4085 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 86.1981 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 99.6607 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 121.4207 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 121.123 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 117.4564 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 117.8502 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 124.3046 calculate D2E/DX2 analytically ! ! A29 A(13,10,14) 117.8451 calculate D2E/DX2 analytically ! ! A30 A(8,14,10) 92.1712 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 83.4421 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 94.2944 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 121.4452 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 121.1097 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 117.4451 calculate D2E/DX2 analytically ! ! A36 A(6,16,14) 84.9156 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0292 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9633 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 179.9694 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0353 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 105.6864 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -74.2476 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,5) 76.8557 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -103.0783 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) 56.2971 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,11) -178.5394 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,10) -179.6749 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) -54.5114 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 179.9355 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -0.0428 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) 98.3724 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) 0.0014 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) -179.9769 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,16) -81.5616 calculate D2E/DX2 analytically ! ! D19 D(2,6,8,14) 86.2795 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) -93.6996 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) -5.9787 calculate D2E/DX2 analytically ! ! D22 D(2,6,16,14) -110.6417 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) 127.3963 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) 10.455 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,10) -111.3814 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) 127.21 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) 10.0416 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,13) 110.4584 calculate D2E/DX2 analytically ! ! D29 D(1,9,10,14) -69.4757 calculate D2E/DX2 analytically ! ! D30 D(4,9,10,13) 82.0456 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,14) -97.8884 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,13) -0.0292 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,14) -179.9633 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,13) 179.9694 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,14) 0.0353 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,8) 96.2957 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,15) 179.9355 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) -0.0428 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,8) -83.6383 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,15) 0.0014 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,16) -179.9769 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) -5.8842 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,6) 89.2617 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) -90.7175 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540852 -0.353415 -0.154663 2 6 0 -0.570234 0.479234 -0.136756 3 1 0 1.536756 0.043651 -0.169521 4 1 0 0.433788 -1.421979 -0.154114 5 1 0 -0.402091 1.541523 -0.137741 6 6 0 -1.883785 0.030704 -0.116346 7 1 0 -2.708620 0.715688 -0.101986 8 1 0 -2.111807 -1.018778 -0.114006 9 6 0 0.541606 -0.990204 1.709727 10 6 0 -0.739304 -1.523111 1.768177 11 1 0 1.410060 -1.618693 1.731989 12 1 0 0.699166 0.069821 1.640331 13 1 0 -0.836128 -2.592082 1.836432 14 6 0 -1.903170 -0.766941 1.742990 15 1 0 -2.870462 -1.227288 1.789752 16 1 0 -1.867548 0.304306 1.675369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 9 C 1.970140 2.608627 2.364477 1.916236 3.273124 10 C 2.589267 2.768888 3.374887 2.254235 3.624668 11 H 2.432264 3.437305 2.528869 2.132883 4.094721 12 H 1.850999 2.221944 1.994444 2.348601 2.557384 13 H 3.297296 3.660211 4.074495 2.635166 4.601351 14 C 3.121752 2.619755 4.018438 3.080495 3.334575 15 H 4.022620 3.451768 4.987746 3.838566 4.180239 16 H 3.095482 2.235491 3.880831 3.409284 2.639249 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 9 C 3.203017 4.093451 3.219848 0.000000 10 C 2.697333 3.519650 2.383428 1.388574 0.000000 11 H 4.121440 5.077038 4.021336 1.072244 2.151793 12 H 3.123953 3.881471 3.487738 1.073915 2.150110 13 H 3.433647 4.266735 2.811912 2.116652 1.075514 14 C 2.023300 2.500175 1.885573 2.455175 1.388169 15 H 2.487828 2.716620 2.059934 3.421231 2.151700 16 H 1.812557 2.008887 2.238767 2.735135 2.149652 11 12 13 14 15 11 H 0.000000 12 H 1.834352 0.000000 13 H 2.450256 3.079173 0.000000 14 C 3.420979 2.735482 2.116235 0.000000 15 H 4.298768 3.800929 2.450175 1.072269 0.000000 16 H 3.800506 2.577641 3.078771 1.073970 1.834312 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 0.540099 -1.414017 0.341275 2 6 0 -0.711723 -1.158637 -0.202654 3 1 0 1.178800 -2.176312 -0.059567 4 1 0 0.905116 -0.853482 1.181428 5 1 0 -1.024421 -1.751292 -1.043910 6 6 0 -1.585632 -0.187780 0.267165 7 1 0 -2.542813 -0.028707 -0.189192 8 1 0 -1.326675 0.433883 1.103759 9 6 0 1.544740 0.144651 -0.324085 10 6 0 0.748156 1.162096 0.184241 11 1 0 2.528034 -0.040858 0.061175 12 1 0 1.197412 -0.487215 -1.119950 13 1 0 1.148376 1.762807 0.981550 14 6 0 -0.531349 1.454080 -0.268116 15 1 0 -1.107357 2.251248 0.159082 16 1 0 -0.982218 0.887562 -1.061328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281832 4.3023927 2.5012867 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 235.4696964594 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 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.457722633 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0070 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.64D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.72D-02 4.25D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-07 7.47D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.23D-10 1.87D-06. 27 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-13 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 252 with 51 vectors. 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 -- -10.18154 -10.18022 -10.17838 -10.17578 -10.16794 Alpha occ. eigenvalues -- -10.16789 -0.82935 -0.74961 -0.73019 -0.62512 Alpha occ. eigenvalues -- -0.57922 -0.54099 -0.48864 -0.46505 -0.45264 Alpha occ. eigenvalues -- -0.42134 -0.39653 -0.37547 -0.36732 -0.36427 Alpha occ. eigenvalues -- -0.30239 -0.20596 -0.20226 Alpha virt. eigenvalues -- 0.00445 0.02616 0.10521 0.11328 0.11830 Alpha virt. eigenvalues -- 0.13191 0.14933 0.18347 0.18449 0.19002 Alpha virt. eigenvalues -- 0.19861 0.21780 0.22839 0.31466 0.32403 Alpha virt. eigenvalues -- 0.36267 0.37201 0.50013 0.50913 0.51268 Alpha virt. eigenvalues -- 0.54739 0.56634 0.58625 0.59178 0.61297 Alpha virt. eigenvalues -- 0.63976 0.66130 0.73077 0.76366 0.77936 Alpha virt. eigenvalues -- 0.80754 0.82135 0.84112 0.87133 0.87635 Alpha virt. eigenvalues -- 0.88690 0.89563 0.93420 0.95018 0.95476 Alpha virt. eigenvalues -- 0.95520 1.00358 1.03554 1.04432 1.16051 Alpha virt. eigenvalues -- 1.16395 1.19874 1.23413 1.27015 1.38161 Alpha virt. eigenvalues -- 1.39043 1.44940 1.54492 1.57575 1.61391 Alpha virt. eigenvalues -- 1.67093 1.70168 1.84246 1.86918 1.92257 Alpha virt. eigenvalues -- 1.95875 2.01278 2.02497 2.11025 2.13982 Alpha virt. eigenvalues -- 2.14630 2.20943 2.23451 2.25024 2.26923 Alpha virt. eigenvalues -- 2.32990 2.33432 2.42107 2.48790 2.49299 Alpha virt. eigenvalues -- 2.58934 2.61867 2.80212 2.81046 2.93510 Alpha virt. eigenvalues -- 2.94898 4.17258 4.24989 4.28469 4.31208 Alpha virt. eigenvalues -- 4.44990 4.48187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246815 0.563623 0.371189 0.380827 -0.056519 -0.038778 2 C 0.563623 4.819794 -0.031765 -0.031859 0.379067 0.581844 3 H 0.371189 -0.031765 0.559067 -0.037858 -0.006431 0.004950 4 H 0.380827 -0.031859 -0.037858 0.550901 0.005552 -0.007717 5 H -0.056519 0.379067 -0.006431 0.005552 0.609298 -0.054985 6 C -0.038778 0.581844 0.004950 -0.007717 -0.054985 5.248813 7 H 0.004835 -0.031892 -0.000164 -0.000037 -0.006434 0.371015 8 H -0.007274 -0.030932 -0.000069 0.004677 0.005490 0.378484 9 C 0.044683 -0.055298 -0.009501 -0.035002 0.000075 -0.020795 10 C -0.053218 -0.036552 0.002946 -0.015204 -0.000039 -0.044257 11 H -0.005183 0.003094 -0.001096 -0.005465 -0.000098 0.000514 12 H -0.041116 -0.019298 -0.008095 0.002564 0.002735 -0.000976 13 H -0.000029 -0.000267 -0.000132 0.002446 0.000003 0.000373 14 C -0.025036 -0.054793 0.000772 -0.001181 0.000446 0.009844 15 H 0.000615 0.002904 0.000004 -0.000180 -0.000102 -0.005148 16 H -0.001213 -0.019373 -0.000205 0.000568 0.001646 -0.033098 7 8 9 10 11 12 1 C 0.004835 -0.007274 0.044683 -0.053218 -0.005183 -0.041116 2 C -0.031892 -0.030932 -0.055298 -0.036552 0.003094 -0.019298 3 H -0.000164 -0.000069 -0.009501 0.002946 -0.001096 -0.008095 4 H -0.000037 0.004677 -0.035002 -0.015204 -0.005465 0.002564 5 H -0.006434 0.005490 0.000075 -0.000039 -0.000098 0.002735 6 C 0.371015 0.378484 -0.020795 -0.044257 0.000514 -0.000976 7 H 0.555889 -0.038654 0.000402 0.002686 0.000004 -0.000141 8 H -0.038654 0.543085 -0.000444 -0.014196 -0.000114 0.000420 9 C 0.000402 -0.000444 5.232717 0.561282 0.368387 0.384832 10 C 0.002686 -0.014196 0.561282 4.795142 -0.031145 -0.031773 11 H 0.000004 -0.000114 0.368387 -0.031145 0.561001 -0.039497 12 H -0.000141 0.000420 0.384832 -0.031773 -0.039497 0.561274 13 H -0.000077 0.000942 -0.056084 0.379061 -0.006614 0.005607 14 C -0.007604 -0.022891 -0.038726 0.583464 0.004933 -0.008379 15 H -0.000267 -0.005469 0.004879 -0.031190 -0.000160 -0.000048 16 H -0.005823 -0.004224 -0.007246 -0.031165 -0.000061 0.004622 13 14 15 16 1 C -0.000029 -0.025036 0.000615 -0.001213 2 C -0.000267 -0.054793 0.002904 -0.019373 3 H -0.000132 0.000772 0.000004 -0.000205 4 H 0.002446 -0.001181 -0.000180 0.000568 5 H 0.000003 0.000446 -0.000102 0.001646 6 C 0.000373 0.009844 -0.005148 -0.033098 7 H -0.000077 -0.007604 -0.000267 -0.005823 8 H 0.000942 -0.022891 -0.005469 -0.004224 9 C -0.056084 -0.038726 0.004879 -0.007246 10 C 0.379061 0.583464 -0.031190 -0.031165 11 H -0.006614 0.004933 -0.000160 -0.000061 12 H 0.005607 -0.008379 -0.000048 0.004622 13 H 0.611420 -0.054750 -0.006679 0.005610 14 C -0.054750 5.251741 0.368206 0.381916 15 H -0.006679 0.368206 0.563018 -0.040255 16 H 0.005610 0.381916 -0.040255 0.556630 Mulliken charges: 1 1 C -0.384221 2 C -0.038297 3 H 0.156389 4 H 0.186968 5 H 0.120297 6 C -0.390082 7 H 0.156262 8 H 0.191170 9 C -0.374164 10 C -0.035840 11 H 0.151499 12 H 0.187268 13 H 0.119171 14 C -0.387962 15 H 0.149872 16 H 0.191671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040864 2 C 0.082000 6 C -0.042650 9 C -0.035397 10 C 0.083331 14 C -0.046420 APT charges: 1 1 C -0.721823 2 C -0.554740 3 H 0.499711 4 H 0.264694 5 H 0.446612 6 C -0.732170 7 H 0.522023 8 H 0.278614 9 C -0.711702 10 C -0.556532 11 H 0.516176 12 H 0.253970 13 H 0.455675 14 C -0.738563 15 H 0.513776 16 H 0.264278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042583 2 C -0.108128 6 C 0.068467 9 C 0.058444 10 C -0.100857 14 C 0.039491 Electronic spatial extent (au): = 553.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0046 Y= -0.0566 Z= 0.0601 Tot= 0.0826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4919 YY= -40.0775 ZZ= -38.9599 XY= -3.2301 XZ= 2.5529 YZ= 4.2514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0178 YY= -1.5677 ZZ= -0.4501 XY= -3.2301 XZ= 2.5529 YZ= 4.2514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0651 YYY= 0.1544 ZZZ= 0.3713 XYY= 0.5543 XXY= 0.2448 XXZ= 0.0082 XZZ= -0.3708 YZZ= -0.2183 YYZ= 0.0878 XYZ= -0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.5825 YYYY= -337.6956 ZZZZ= -86.2014 XXXY= -9.6771 XXXZ= 13.1500 YYYX= -11.9392 YYYZ= 17.9701 ZZZX= 4.4710 ZZZY= 7.4431 XXYY= -112.2518 XXZZ= -73.6924 YYZZ= -72.4092 XXYZ= 5.9343 YYXZ= 1.5945 ZZXY= -1.0696 N-N= 2.354696964594D+02 E-N=-1.013235452879D+03 KE= 2.328225593127D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.568 0.102 130.807 2.726 5.295 67.702 Calling FoFJK, ICntrl= 100147 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 -0.006896232 -0.014475423 -0.005861398 2 6 -0.009618600 0.003876102 -0.053182550 3 1 0.008540069 0.003144055 -0.008762395 4 1 0.004348534 0.000546575 -0.039741480 5 1 0.001624964 0.010377926 0.002205325 6 6 0.017574537 -0.008123840 -0.018563704 7 1 -0.007572058 0.006061911 -0.001926787 8 1 -0.005285583 0.001881288 -0.035481404 9 6 -0.004290579 0.015853745 0.004981550 10 6 -0.011128164 0.001378443 0.044477717 11 1 0.007957928 -0.005216005 0.004089117 12 1 0.006437175 -0.001240422 0.044535043 13 1 -0.000982150 -0.010471572 -0.001688149 14 6 0.013499688 0.002261220 0.019204132 15 1 -0.008566048 -0.004277229 0.003273423 16 1 -0.005643480 -0.001576773 0.042441560 ------------------------------------------------------------------- Cartesian Forces: Max 0.053182550 RMS 0.017289357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041142944 RMS 0.009029317 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03805 -0.00103 0.00921 0.01024 0.01213 Eigenvalues --- 0.01382 0.01763 0.01783 0.02336 0.02595 Eigenvalues --- 0.02782 0.02866 0.02929 0.03350 0.03942 Eigenvalues --- 0.05008 0.05310 0.06722 0.07029 0.07583 Eigenvalues --- 0.07783 0.08896 0.09396 0.09859 0.12911 Eigenvalues --- 0.13118 0.13655 0.14565 0.30396 0.32028 Eigenvalues --- 0.33560 0.36581 0.37297 0.37606 0.38126 Eigenvalues --- 0.39188 0.39249 0.39336 0.39379 0.41445 Eigenvalues --- 0.47783 0.51364 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.44359 0.24287 0.23875 -0.20842 0.20548 A32 A18 D35 D34 D4 1 -0.20079 0.19800 0.19405 0.18269 0.18267 RFO step: Lambda0=3.174518141D-03 Lambda=-5.99827320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02664065 RMS(Int)= 0.00076520 Iteration 2 RMS(Cart)= 0.00066964 RMS(Int)= 0.00041749 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00041749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 0.01050 0.00000 -0.00339 -0.00359 2.62044 R2 2.02625 0.00922 0.00000 0.00688 0.00688 2.03312 R3 2.02940 -0.00580 0.00000 -0.00250 -0.00259 2.02682 R4 3.72303 0.02225 0.00000 0.04008 0.04004 3.76306 R5 3.49788 0.03273 0.00000 0.12024 0.12020 3.61808 R6 2.03243 0.01050 0.00000 0.00700 0.00700 2.03943 R7 2.62326 -0.00028 0.00000 0.00702 0.00718 2.63044 R8 3.62116 0.02881 0.00000 0.11175 0.11180 3.73296 R9 2.02629 0.00967 0.00000 0.00657 0.00657 2.03287 R10 2.02951 0.00120 0.00000 -0.00755 -0.00744 2.02207 R11 3.42524 0.04114 0.00000 0.13823 0.13816 3.56340 R12 3.56322 0.03640 0.00000 0.12505 0.12503 3.68824 R13 2.62402 0.01394 0.00000 -0.00219 -0.00237 2.62166 R14 2.02625 0.00959 0.00000 0.00708 0.00708 2.03333 R15 2.02940 -0.00489 0.00000 -0.00282 -0.00287 2.02654 R16 2.03243 0.01039 0.00000 0.00690 0.00690 2.03933 R17 2.62326 -0.00121 0.00000 0.00711 0.00729 2.63055 R18 2.02629 0.00971 0.00000 0.00669 0.00669 2.03299 R19 2.02951 0.00039 0.00000 -0.00883 -0.00852 2.02099 A1 2.11919 -0.00197 0.00000 0.00179 0.00177 2.12096 A2 2.11399 0.00504 0.00000 0.00212 0.00130 2.11530 A3 1.75373 0.00337 0.00000 0.00314 0.00303 1.75677 A4 1.48953 0.00757 0.00000 0.01294 0.01305 1.50258 A5 2.05000 -0.00307 0.00000 -0.00391 -0.00463 2.04538 A6 1.70364 0.00331 0.00000 0.00859 0.00854 1.71218 A7 1.41954 0.00360 0.00000 0.01090 0.01085 1.43040 A8 1.80857 -0.00008 0.00000 0.02794 0.02791 1.83648 A9 2.05687 0.00205 0.00000 0.00700 0.00690 2.06378 A10 2.16952 -0.00400 0.00000 -0.01141 -0.01216 2.15737 A11 2.05679 0.00194 0.00000 0.00437 0.00429 2.06108 A12 2.11962 -0.00115 0.00000 -0.00237 -0.00335 2.11627 A13 2.11376 0.00315 0.00000 0.00830 0.00674 2.12050 A14 1.52807 0.00642 0.00000 0.00739 0.00728 1.53534 A15 2.04980 -0.00200 0.00000 -0.00590 -0.00708 2.04273 A16 1.46784 0.00311 0.00000 -0.00017 -0.00002 1.46782 A17 1.71859 -0.00694 0.00000 0.07317 0.07279 1.79138 A18 1.41834 0.00614 0.00000 -0.07016 -0.07008 1.34826 A19 1.73506 0.00474 0.00000 0.00632 0.00628 1.74135 A20 1.78177 -0.00040 0.00000 0.00189 0.00180 1.78356 A21 1.47321 0.00862 0.00000 0.01650 0.01653 1.48974 A22 1.50444 0.00013 0.00000 0.00386 0.00384 1.50828 A23 1.73941 0.00163 0.00000 0.03152 0.03150 1.77091 A24 2.11919 -0.00250 0.00000 0.00069 0.00068 2.11987 A25 2.11399 0.00637 0.00000 0.00462 0.00377 2.11777 A26 2.05000 -0.00387 0.00000 -0.00531 -0.00601 2.04399 A27 2.05687 0.00116 0.00000 0.00524 0.00519 2.06206 A28 2.16952 -0.00233 0.00000 -0.00907 -0.00972 2.15980 A29 2.05679 0.00116 0.00000 0.00379 0.00375 2.06054 A30 1.60869 0.00019 0.00000 -0.00561 -0.00584 1.60285 A31 1.45634 0.00498 0.00000 0.00840 0.00862 1.46496 A32 1.64575 -0.00383 0.00000 0.07689 0.07670 1.72245 A33 2.11962 -0.00089 0.00000 -0.00240 -0.00337 2.11625 A34 2.11376 0.00245 0.00000 0.01044 0.00933 2.12309 A35 2.04980 -0.00156 0.00000 -0.00801 -0.00959 2.04021 A36 1.48206 0.00432 0.00000 -0.07784 -0.07742 1.40464 D1 -0.00051 -0.00824 0.00000 -0.03610 -0.03618 -0.03669 D2 -3.14095 -0.00102 0.00000 0.01101 0.01085 -3.13010 D3 3.14106 0.00614 0.00000 0.02545 0.02545 -3.11667 D4 0.00062 0.01336 0.00000 0.07255 0.07249 0.07310 D5 1.84458 -0.00258 0.00000 -0.02275 -0.02293 1.82165 D6 -1.29587 0.00463 0.00000 0.02436 0.02411 -1.27176 D7 1.34139 0.00139 0.00000 -0.01513 -0.01522 1.32616 D8 -1.79906 0.00861 0.00000 0.03198 0.03181 -1.76725 D9 0.98257 0.00051 0.00000 -0.00962 -0.00998 0.97259 D10 -3.11610 -0.00054 0.00000 -0.00581 -0.00619 -3.12229 D11 -3.13592 0.00043 0.00000 -0.00414 -0.00449 -3.14041 D12 -0.95140 -0.00062 0.00000 -0.00033 -0.00070 -0.95210 D13 3.14047 -0.00313 0.00000 0.00026 0.00041 3.14088 D14 -0.00075 -0.00687 0.00000 -0.09485 -0.09490 -0.09564 D15 1.71692 -0.01096 0.00000 -0.00447 -0.00452 1.71240 D16 0.00002 0.00409 0.00000 0.04736 0.04737 0.04740 D17 -3.14119 0.00035 0.00000 -0.04774 -0.04793 3.09406 D18 -1.42352 -0.00374 0.00000 0.04263 0.04244 -1.38108 D19 1.50586 0.00372 0.00000 0.06188 0.06235 1.56821 D20 -1.63537 0.00012 0.00000 -0.02954 -0.02912 -1.66448 D21 -0.10435 -0.00018 0.00000 0.00711 0.00683 -0.09751 D22 -1.93106 -0.00159 0.00000 -0.01836 -0.01910 -1.95016 D23 2.22349 0.00088 0.00000 -0.01489 -0.01465 2.20884 D24 0.18247 0.00227 0.00000 -0.00595 -0.00584 0.17663 D25 -1.94397 0.00039 0.00000 -0.02184 -0.02214 -1.96611 D26 2.22023 0.00143 0.00000 -0.01982 -0.01915 2.20108 D27 0.17526 0.00253 0.00000 -0.00501 -0.00499 0.17027 D28 1.92786 -0.00508 0.00000 -0.02643 -0.02664 1.90123 D29 -1.21258 0.00154 0.00000 0.01594 0.01564 -1.19694 D30 1.43197 -0.00091 0.00000 -0.01871 -0.01883 1.41313 D31 -1.70848 0.00571 0.00000 0.02366 0.02344 -1.68504 D32 -0.00051 -0.00696 0.00000 -0.03357 -0.03366 -0.03417 D33 -3.14095 -0.00034 0.00000 0.00880 0.00862 -3.13233 D34 3.14106 0.00604 0.00000 0.02788 0.02796 -3.11417 D35 0.00062 0.01266 0.00000 0.07025 0.07023 0.07085 D36 1.68068 -0.01087 0.00000 -0.00565 -0.00564 1.67504 D37 3.14047 -0.00489 0.00000 0.00084 0.00101 3.14148 D38 -0.00075 -0.00676 0.00000 -0.09349 -0.09362 -0.09437 D39 -1.45976 -0.00426 0.00000 0.03672 0.03660 -1.42316 D40 0.00002 0.00172 0.00000 0.04321 0.04325 0.04328 D41 -3.14119 -0.00014 0.00000 -0.05112 -0.05138 3.09062 D42 -0.10270 -0.00035 0.00000 0.00785 0.00746 -0.09524 D43 1.55791 -0.00216 0.00000 0.04973 0.05030 1.60821 D44 -1.58332 -0.00395 0.00000 -0.04096 -0.04040 -1.62372 Item Value Threshold Converged? Maximum Force 0.041143 0.000450 NO RMS Force 0.009029 0.000300 NO Maximum Displacement 0.131040 0.001800 NO RMS Displacement 0.026782 0.001200 NO Predicted change in Energy=-2.160219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541999 -0.350114 -0.166421 2 6 0 -0.570172 0.478047 -0.156757 3 1 0 1.540680 0.049465 -0.188730 4 1 0 0.439913 -1.416963 -0.208405 5 1 0 -0.411993 1.545434 -0.137382 6 6 0 -1.879948 0.008679 -0.114823 7 1 0 -2.715620 0.686057 -0.108069 8 1 0 -2.101422 -1.036481 -0.174483 9 6 0 0.538931 -0.992740 1.718362 10 6 0 -0.742447 -1.520250 1.785190 11 1 0 1.408778 -1.625560 1.744072 12 1 0 0.705581 0.066377 1.695162 13 1 0 -0.849536 -2.593070 1.831967 14 6 0 -1.899791 -0.747790 1.745222 15 1 0 -2.874577 -1.199631 1.800016 16 1 0 -1.861295 0.320976 1.744712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386675 0.000000 3 H 1.075882 2.154159 0.000000 4 H 1.072544 2.148023 1.833708 0.000000 5 H 2.122274 1.079217 2.460385 3.083275 0.000000 6 C 2.448923 1.391970 3.421670 2.724513 2.125327 7 H 3.418938 2.156058 4.304398 3.793435 2.458878 8 H 2.731088 2.153796 3.800577 2.569883 3.085746 9 C 1.991327 2.628573 2.393051 1.975399 3.284870 10 C 2.613007 2.791779 3.401916 2.320143 3.633717 11 H 2.455209 3.457536 2.561021 2.189607 4.112211 12 H 1.914605 2.286181 2.060759 2.427848 2.606684 13 H 3.310706 3.669446 4.096259 2.684963 4.604019 14 C 3.126478 2.624517 4.026490 3.120683 3.319129 15 H 4.032561 3.457434 5.000984 3.881601 4.165719 16 H 3.143026 2.303748 3.922416 3.482909 2.672462 6 7 8 9 10 6 C 0.000000 7 H 1.075748 0.000000 8 H 1.070032 1.829969 0.000000 9 C 3.195995 4.092226 3.249036 0.000000 10 C 2.691019 3.513635 2.433344 1.387322 0.000000 11 H 4.116060 5.077859 4.043435 1.075991 2.154193 12 H 3.156634 3.916665 3.548398 1.072399 2.149948 13 H 3.408935 4.242486 2.831259 2.121745 1.079166 14 C 2.008085 2.481166 1.951734 2.451139 1.392026 15 H 2.473036 2.687355 2.126742 3.420746 2.156152 16 H 1.885669 2.072669 2.362977 2.736353 2.154895 11 12 13 14 15 11 H 0.000000 12 H 1.832902 0.000000 13 H 2.458410 3.083790 0.000000 14 C 3.423026 2.730080 2.124998 0.000000 15 H 4.304843 3.798855 2.458350 1.075812 0.000000 16 H 3.805572 2.579947 3.085925 1.069460 1.828126 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 0.424942 -1.463900 0.330743 2 6 0 -0.802794 -1.112135 -0.209438 3 1 0 1.005926 -2.274218 -0.073442 4 1 0 0.808243 -0.974226 1.204614 5 1 0 -1.153154 -1.651968 -1.075775 6 6 0 -1.583733 -0.064342 0.269983 7 1 0 -2.531307 0.176233 -0.178859 8 1 0 -1.310307 0.479415 1.150060 9 6 0 1.556449 0.042077 -0.315096 10 6 0 0.834798 1.113021 0.191816 11 1 0 2.524865 -0.217642 0.075382 12 1 0 1.197289 -0.527364 -1.149829 13 1 0 1.256684 1.666345 1.016706 14 6 0 -0.424936 1.484342 -0.269624 15 1 0 -0.949362 2.323096 0.153270 16 1 0 -0.877235 1.005959 -1.112429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091402 4.2606026 2.4922608 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 234.6681547459 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= 3.50D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999302 -0.003987 0.002025 0.037079 Ang= -4.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.479351024 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0075 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 -0.005200719 -0.010629099 -0.004444839 2 6 -0.007347655 0.002596822 -0.046007104 3 1 0.006152831 0.002333338 -0.007226052 4 1 0.003507433 -0.000403424 -0.034802589 5 1 0.001109947 0.007483757 0.002281879 6 6 0.013621208 -0.007424573 -0.010820339 7 1 -0.005714838 0.004272723 -0.002118593 8 1 -0.004580539 -0.000918557 -0.033077163 9 6 -0.003880103 0.011780576 0.003668970 10 6 -0.007733052 0.001411931 0.039044096 11 1 0.005746447 -0.003842352 0.003397491 12 1 0.005409199 -0.000293449 0.038887369 13 1 -0.000836855 -0.007578267 -0.002004551 14 6 0.009696875 0.002763727 0.011341841 15 1 -0.006296795 -0.003062024 0.003185463 16 1 -0.003653384 0.001508872 0.038694121 ------------------------------------------------------------------- Cartesian Forces: Max 0.046007104 RMS 0.014766801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034718249 RMS 0.007482799 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03858 -0.00065 0.00921 0.01024 0.01212 Eigenvalues --- 0.01381 0.01762 0.01782 0.02340 0.02596 Eigenvalues --- 0.02781 0.02869 0.02928 0.03348 0.03933 Eigenvalues --- 0.05007 0.05293 0.06720 0.07023 0.07546 Eigenvalues --- 0.07771 0.08887 0.09370 0.09841 0.12895 Eigenvalues --- 0.13104 0.13647 0.14556 0.30324 0.32018 Eigenvalues --- 0.33545 0.36566 0.37288 0.37605 0.38127 Eigenvalues --- 0.39187 0.39249 0.39334 0.39376 0.41441 Eigenvalues --- 0.47781 0.51349 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.44092 0.23647 0.23243 -0.21128 0.20845 A32 A18 D35 D34 D3 1 -0.20430 0.20178 0.18932 0.18110 0.17966 RFO step: Lambda0=1.119490577D-03 Lambda=-4.99736199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02661900 RMS(Int)= 0.00079336 Iteration 2 RMS(Cart)= 0.00064764 RMS(Int)= 0.00042433 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00042433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62044 0.00772 0.00000 -0.00044 -0.00059 2.61985 R2 2.03312 0.00673 0.00000 0.00545 0.00545 2.03857 R3 2.02682 -0.00396 0.00000 -0.00150 -0.00146 2.02536 R4 3.76306 0.01824 0.00000 0.01473 0.01461 3.77768 R5 3.61808 0.02816 0.00000 0.12526 0.12520 3.74328 R6 2.03943 0.00761 0.00000 0.00548 0.00548 2.04491 R7 2.63044 0.00000 0.00000 0.00490 0.00503 2.63547 R8 3.73296 0.02492 0.00000 0.11531 0.11535 3.84832 R9 2.03287 0.00712 0.00000 0.00543 0.00543 2.03830 R10 2.02207 0.00146 0.00000 -0.00429 -0.00422 2.01785 R11 3.56340 0.03472 0.00000 0.13671 0.13663 3.70003 R12 3.68824 0.03087 0.00000 0.12354 0.12353 3.81177 R13 2.62166 0.01012 0.00000 0.00023 0.00010 2.62176 R14 2.03333 0.00699 0.00000 0.00556 0.00556 2.03888 R15 2.02654 -0.00331 0.00000 -0.00197 -0.00185 2.02469 R16 2.03933 0.00753 0.00000 0.00539 0.00539 2.04472 R17 2.63055 -0.00069 0.00000 0.00500 0.00513 2.63568 R18 2.03299 0.00715 0.00000 0.00554 0.00554 2.03853 R19 2.02099 0.00091 0.00000 -0.00505 -0.00481 2.01618 A1 2.12096 -0.00157 0.00000 0.00046 0.00021 2.12117 A2 2.11530 0.00350 0.00000 -0.00096 -0.00211 2.11319 A3 1.75677 0.00264 0.00000 0.00382 0.00365 1.76042 A4 1.50258 0.00591 0.00000 0.01022 0.01049 1.51307 A5 2.04538 -0.00256 0.00000 -0.00345 -0.00455 2.04083 A6 1.71218 0.00270 0.00000 0.00936 0.00930 1.72148 A7 1.43040 0.00300 0.00000 0.01256 0.01254 1.44293 A8 1.83648 0.00073 0.00000 0.04311 0.04295 1.87943 A9 2.06378 0.00142 0.00000 0.00520 0.00508 2.06885 A10 2.15737 -0.00306 0.00000 -0.01109 -0.01180 2.14557 A11 2.06108 0.00138 0.00000 0.00400 0.00391 2.06498 A12 2.11627 -0.00091 0.00000 -0.00313 -0.00400 2.11226 A13 2.12050 0.00216 0.00000 0.00298 0.00147 2.12197 A14 1.53534 0.00504 0.00000 0.00563 0.00561 1.54096 A15 2.04273 -0.00159 0.00000 -0.00698 -0.00805 2.03468 A16 1.46782 0.00232 0.00000 0.00154 0.00165 1.46947 A17 1.79138 -0.00415 0.00000 0.06996 0.06970 1.86107 A18 1.34826 0.00353 0.00000 -0.06762 -0.06762 1.28065 A19 1.74135 0.00379 0.00000 0.00729 0.00723 1.74858 A20 1.78356 -0.00038 0.00000 0.00140 0.00129 1.78485 A21 1.48974 0.00678 0.00000 0.01445 0.01458 1.50432 A22 1.50828 0.00009 0.00000 0.00427 0.00431 1.51259 A23 1.77091 0.00221 0.00000 0.04708 0.04696 1.81787 A24 2.11987 -0.00195 0.00000 -0.00010 -0.00032 2.11955 A25 2.11777 0.00451 0.00000 0.00129 0.00010 2.11786 A26 2.04399 -0.00314 0.00000 -0.00512 -0.00620 2.03780 A27 2.06206 0.00077 0.00000 0.00410 0.00402 2.06608 A28 2.15980 -0.00180 0.00000 -0.00976 -0.01039 2.14942 A29 2.06054 0.00083 0.00000 0.00410 0.00404 2.06457 A30 1.60285 0.00013 0.00000 -0.00615 -0.00624 1.59661 A31 1.46496 0.00377 0.00000 0.00865 0.00878 1.47374 A32 1.72245 -0.00157 0.00000 0.07426 0.07415 1.79660 A33 2.11625 -0.00069 0.00000 -0.00303 -0.00389 2.11237 A34 2.12309 0.00178 0.00000 0.00474 0.00361 2.12670 A35 2.04021 -0.00132 0.00000 -0.00871 -0.01011 2.03010 A36 1.40464 0.00199 0.00000 -0.07473 -0.07442 1.33022 D1 -0.03669 -0.00690 0.00000 -0.04142 -0.04147 -0.07816 D2 -3.13010 -0.00067 0.00000 0.00551 0.00538 -3.12472 D3 -3.11667 0.00556 0.00000 0.03669 0.03669 -3.07998 D4 0.07310 0.01179 0.00000 0.08362 0.08354 0.15664 D5 1.82165 -0.00234 0.00000 -0.02706 -0.02736 1.79429 D6 -1.27176 0.00389 0.00000 0.01987 0.01949 -1.25227 D7 1.32616 0.00077 0.00000 -0.02002 -0.01992 1.30624 D8 -1.76725 0.00700 0.00000 0.02691 0.02692 -1.74032 D9 0.97259 0.00014 0.00000 -0.00695 -0.00701 0.96558 D10 -3.12229 -0.00064 0.00000 -0.00372 -0.00405 -3.12634 D11 -3.14041 0.00015 0.00000 -0.00227 -0.00258 3.14020 D12 -0.95210 -0.00064 0.00000 0.00096 0.00038 -0.95172 D13 3.14088 -0.00241 0.00000 -0.00141 -0.00130 3.13957 D14 -0.09564 -0.00687 0.00000 -0.09333 -0.09329 -0.18893 D15 1.71240 -0.00837 0.00000 -0.00709 -0.00716 1.70524 D16 0.04740 0.00380 0.00000 0.04542 0.04542 0.09281 D17 3.09406 -0.00065 0.00000 -0.04650 -0.04657 3.04749 D18 -1.38108 -0.00215 0.00000 0.03974 0.03956 -1.34152 D19 1.56821 0.00399 0.00000 0.05858 0.05887 1.62708 D20 -1.66448 -0.00026 0.00000 -0.02946 -0.02905 -1.69354 D21 -0.09751 -0.00007 0.00000 0.00640 0.00618 -0.09133 D22 -1.95016 -0.00142 0.00000 -0.01699 -0.01760 -1.96776 D23 2.20884 0.00047 0.00000 -0.01286 -0.01260 2.19623 D24 0.17663 0.00162 0.00000 -0.00574 -0.00568 0.17096 D25 -1.96611 0.00020 0.00000 -0.01859 -0.01884 -1.98495 D26 2.20108 0.00101 0.00000 -0.01595 -0.01532 2.18576 D27 0.17027 0.00184 0.00000 -0.00496 -0.00497 0.16530 D28 1.90123 -0.00443 0.00000 -0.03178 -0.03209 1.86913 D29 -1.19694 0.00125 0.00000 0.01117 0.01075 -1.18619 D30 1.41313 -0.00121 0.00000 -0.02462 -0.02456 1.38858 D31 -1.68504 0.00447 0.00000 0.01833 0.01829 -1.66674 D32 -0.03417 -0.00588 0.00000 -0.03874 -0.03880 -0.07296 D33 -3.13233 -0.00020 0.00000 0.00421 0.00405 -3.12828 D34 -3.11417 0.00561 0.00000 0.03929 0.03937 -3.07480 D35 0.07085 0.01129 0.00000 0.08224 0.08221 0.15306 D36 1.67504 -0.00824 0.00000 -0.00738 -0.00739 1.66765 D37 3.14148 -0.00373 0.00000 -0.00090 -0.00078 3.14070 D38 -0.09437 -0.00674 0.00000 -0.09222 -0.09227 -0.18664 D39 -1.42316 -0.00256 0.00000 0.03553 0.03542 -1.38775 D40 0.04328 0.00194 0.00000 0.04201 0.04204 0.08531 D41 3.09062 -0.00107 0.00000 -0.04930 -0.04946 3.04116 D42 -0.09524 -0.00020 0.00000 0.00689 0.00658 -0.08865 D43 1.60821 -0.00063 0.00000 0.04833 0.04871 1.65692 D44 -1.62372 -0.00349 0.00000 -0.03894 -0.03843 -1.66215 Item Value Threshold Converged? Maximum Force 0.034718 0.000450 NO RMS Force 0.007483 0.000300 NO Maximum Displacement 0.129100 0.001800 NO RMS Displacement 0.026742 0.001200 NO Predicted change in Energy=-1.946840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542723 -0.352133 -0.172728 2 6 0 -0.570719 0.473850 -0.174104 3 1 0 1.543342 0.049693 -0.204860 4 1 0 0.443185 -1.415043 -0.267665 5 1 0 -0.420055 1.544684 -0.134132 6 6 0 -1.876129 -0.013208 -0.113511 7 1 0 -2.720503 0.657950 -0.114600 8 1 0 -2.091484 -1.052145 -0.233626 9 6 0 0.536250 -0.990132 1.721778 10 6 0 -0.745639 -1.515036 1.799518 11 1 0 1.407511 -1.625781 1.752533 12 1 0 0.708767 0.066745 1.756201 13 1 0 -0.860312 -2.590695 1.823457 14 6 0 -1.896326 -0.728561 1.747763 15 1 0 -2.877122 -1.173282 1.810582 16 1 0 -1.854410 0.335530 1.813029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386363 0.000000 3 H 1.078765 2.156411 0.000000 4 H 1.071774 2.145850 1.832960 0.000000 5 H 2.127520 1.082119 2.468790 3.085935 0.000000 6 C 2.443200 1.394630 3.421269 2.714429 2.132511 7 H 3.416474 2.158473 4.307957 3.785452 2.465510 8 H 2.726311 2.155209 3.798267 2.560742 3.089837 9 C 1.999060 2.638748 2.409856 2.036441 3.283932 10 C 2.627162 2.807392 3.421307 2.386744 3.634129 11 H 2.465090 3.468973 2.580126 2.248452 4.117201 12 H 1.980858 2.351360 2.131329 2.522353 2.651773 13 H 3.311257 3.669543 4.106491 2.730211 4.596448 14 C 3.127131 2.626138 4.031096 3.163309 3.299780 15 H 4.037716 3.459988 5.009808 3.924537 4.148063 16 H 3.187846 2.369746 3.962108 3.559879 2.703861 6 7 8 9 10 6 C 0.000000 7 H 1.078620 0.000000 8 H 1.067799 1.825995 0.000000 9 C 3.184688 4.085939 3.276039 0.000000 10 C 2.682009 3.505111 2.481782 1.387373 0.000000 11 H 4.106677 5.073668 4.064092 1.078931 2.156507 12 H 3.191223 3.950862 3.612856 1.071418 2.149233 13 H 3.380409 4.215456 2.848598 2.126622 1.082019 14 C 1.994111 2.463753 2.017101 2.446736 1.394741 15 H 2.459653 2.661629 2.193328 3.419435 2.158735 16 H 1.957970 2.137715 2.484078 2.735134 2.157348 11 12 13 14 15 11 H 0.000000 12 H 1.831093 0.000000 13 H 2.465585 3.086830 0.000000 14 C 3.423502 2.723801 2.132275 0.000000 15 H 4.308851 3.794631 2.465105 1.078741 0.000000 16 H 3.806643 2.577858 3.090491 1.066915 1.822762 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 0.349299 -1.490352 0.319868 2 6 0 -0.860562 -1.078113 -0.217067 3 1 0 0.889677 -2.330989 -0.086401 4 1 0 0.722551 -1.068069 1.231493 5 1 0 -1.226174 -1.572451 -1.107538 6 6 0 -1.573739 0.015929 0.272263 7 1 0 -2.512026 0.310951 -0.170459 8 1 0 -1.309720 0.489406 1.192212 9 6 0 1.557740 -0.026016 -0.305933 10 6 0 0.887871 1.078250 0.200700 11 1 0 2.513865 -0.333827 0.087981 12 1 0 1.212128 -0.532890 -1.184322 13 1 0 1.313367 1.591463 1.052951 14 6 0 -0.355687 1.498478 -0.270761 15 1 0 -0.846602 2.362415 0.149117 16 1 0 -0.786601 1.094934 -1.159452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944218 4.2358849 2.4909142 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 234.1049244293 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= 3.55D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.004073 0.002418 0.024011 Ang= -2.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.498782385 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0080 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 -0.003830294 -0.008145378 -0.002478821 2 6 -0.005314805 0.002065145 -0.039837897 3 1 0.004347849 0.001710758 -0.006047413 4 1 0.002871769 -0.001225145 -0.030171266 5 1 0.000743274 0.005232298 0.002375049 6 6 0.010129388 -0.006386254 -0.003961473 7 1 -0.004254250 0.003021827 -0.002340078 8 1 -0.003943555 -0.003016488 -0.030208198 9 6 -0.003412091 0.009025938 0.001762956 10 6 -0.005051481 0.000967753 0.034450502 11 1 0.004073147 -0.002812141 0.002924614 12 1 0.004604932 0.000618103 0.033621810 13 1 -0.000719896 -0.005326684 -0.002300305 14 6 0.006426446 0.002781308 0.004349790 15 1 -0.004550456 -0.002270651 0.003123405 16 1 -0.002119977 0.003759611 0.034737327 ------------------------------------------------------------------- Cartesian Forces: Max 0.039837897 RMS 0.012669990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028694040 RMS 0.006168956 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03886 0.00130 0.00921 0.01025 0.01210 Eigenvalues --- 0.01377 0.01761 0.01779 0.02364 0.02600 Eigenvalues --- 0.02779 0.02874 0.02925 0.03344 0.03922 Eigenvalues --- 0.05002 0.05247 0.06711 0.06976 0.07438 Eigenvalues --- 0.07709 0.08860 0.09322 0.09785 0.12846 Eigenvalues --- 0.13059 0.13620 0.14512 0.30118 0.31976 Eigenvalues --- 0.33496 0.36535 0.37307 0.37602 0.38127 Eigenvalues --- 0.39187 0.39249 0.39331 0.39374 0.41430 Eigenvalues --- 0.47776 0.51351 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 0.43920 -0.22970 -0.22577 0.21389 -0.21125 A32 A18 D35 D34 D3 1 0.20762 -0.20527 -0.18403 -0.17939 -0.17775 RFO step: Lambda0=2.428655550D-04 Lambda=-4.15840489D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02584147 RMS(Int)= 0.00055118 Iteration 2 RMS(Cart)= 0.00042514 RMS(Int)= 0.00026931 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61985 0.00587 0.00000 0.00255 0.00249 2.62234 R2 2.03857 0.00485 0.00000 0.00564 0.00564 2.04421 R3 2.02536 -0.00231 0.00000 0.00075 0.00078 2.02614 R4 3.77768 0.01445 0.00000 0.03709 0.03707 3.81474 R5 3.74328 0.02388 0.00000 0.14054 0.14044 3.88372 R6 2.04491 0.00537 0.00000 0.00570 0.00570 2.05061 R7 2.63547 0.00055 0.00000 0.00218 0.00224 2.63771 R8 3.84832 0.02121 0.00000 0.12722 0.12724 3.97556 R9 2.03830 0.00521 0.00000 0.00600 0.00600 2.04430 R10 2.01785 0.00228 0.00000 0.00195 0.00194 2.01979 R11 3.70003 0.02869 0.00000 0.14562 0.14558 3.84560 R12 3.81177 0.02559 0.00000 0.13098 0.13102 3.94278 R13 2.62176 0.00749 0.00000 0.00284 0.00278 2.62453 R14 2.03888 0.00503 0.00000 0.00570 0.00570 2.04458 R15 2.02469 -0.00178 0.00000 0.00049 0.00059 2.02528 R16 2.04472 0.00532 0.00000 0.00566 0.00566 2.05038 R17 2.63568 0.00000 0.00000 0.00211 0.00217 2.63784 R18 2.03853 0.00526 0.00000 0.00607 0.00607 2.04459 R19 2.01618 0.00194 0.00000 0.00169 0.00181 2.01799 A1 2.12117 -0.00135 0.00000 -0.00196 -0.00225 2.11892 A2 2.11319 0.00229 0.00000 -0.00137 -0.00226 2.11093 A3 1.76042 0.00201 0.00000 0.00283 0.00273 1.76315 A4 1.51307 0.00450 0.00000 0.01087 0.01105 1.52412 A5 2.04083 -0.00217 0.00000 -0.00484 -0.00575 2.03508 A6 1.72148 0.00227 0.00000 0.00889 0.00890 1.73037 A7 1.44293 0.00250 0.00000 0.01260 0.01259 1.45552 A8 1.87943 0.00142 0.00000 0.03628 0.03616 1.91559 A9 2.06885 0.00094 0.00000 0.00203 0.00195 2.07080 A10 2.14557 -0.00229 0.00000 -0.00702 -0.00745 2.13812 A11 2.06498 0.00092 0.00000 0.00206 0.00199 2.06697 A12 2.11226 -0.00069 0.00000 -0.00336 -0.00382 2.10844 A13 2.12197 0.00115 0.00000 -0.00039 -0.00130 2.12067 A14 1.54096 0.00396 0.00000 0.00851 0.00858 1.54954 A15 2.03468 -0.00121 0.00000 -0.00658 -0.00709 2.02759 A16 1.46947 0.00175 0.00000 0.00246 0.00250 1.47198 A17 1.86107 -0.00195 0.00000 0.04540 0.04526 1.90633 A18 1.28065 0.00151 0.00000 -0.04479 -0.04481 1.23584 A19 1.74858 0.00298 0.00000 0.00720 0.00721 1.75578 A20 1.78485 -0.00028 0.00000 -0.00168 -0.00173 1.78312 A21 1.50432 0.00522 0.00000 0.01551 0.01553 1.51985 A22 1.51259 0.00008 0.00000 0.00147 0.00153 1.51412 A23 1.81787 0.00267 0.00000 0.04275 0.04269 1.86056 A24 2.11955 -0.00161 0.00000 -0.00230 -0.00257 2.11699 A25 2.11786 0.00302 0.00000 0.00004 -0.00090 2.11696 A26 2.03780 -0.00256 0.00000 -0.00587 -0.00674 2.03105 A27 2.06608 0.00047 0.00000 0.00156 0.00151 2.06759 A28 2.14942 -0.00132 0.00000 -0.00628 -0.00668 2.14274 A29 2.06457 0.00050 0.00000 0.00225 0.00220 2.06678 A30 1.59661 0.00014 0.00000 -0.00385 -0.00380 1.59282 A31 1.47374 0.00281 0.00000 0.00647 0.00646 1.48021 A32 1.79660 0.00015 0.00000 0.05212 0.05211 1.84870 A33 2.11237 -0.00055 0.00000 -0.00348 -0.00388 2.10848 A34 2.12670 0.00099 0.00000 0.00012 -0.00053 2.12617 A35 2.03010 -0.00101 0.00000 -0.00647 -0.00715 2.02295 A36 1.33022 0.00019 0.00000 -0.05181 -0.05166 1.27855 D1 -0.07816 -0.00582 0.00000 -0.03374 -0.03372 -0.11189 D2 -3.12472 -0.00043 0.00000 0.00289 0.00285 -3.12187 D3 -3.07998 0.00500 0.00000 0.03762 0.03761 -3.04237 D4 0.15664 0.01039 0.00000 0.07426 0.07419 0.23083 D5 1.79429 -0.00213 0.00000 -0.02153 -0.02168 1.77261 D6 -1.25227 0.00326 0.00000 0.01511 0.01490 -1.23737 D7 1.30624 0.00023 0.00000 -0.01156 -0.01149 1.29474 D8 -1.74032 0.00562 0.00000 0.02508 0.02509 -1.71524 D9 0.96558 0.00005 0.00000 -0.00523 -0.00511 0.96047 D10 -3.12634 -0.00063 0.00000 -0.00552 -0.00570 -3.13204 D11 3.14020 0.00002 0.00000 -0.00342 -0.00357 3.13662 D12 -0.95172 -0.00066 0.00000 -0.00371 -0.00417 -0.95589 D13 3.13957 -0.00179 0.00000 -0.00455 -0.00450 3.13508 D14 -0.18893 -0.00674 0.00000 -0.07225 -0.07219 -0.26112 D15 1.70524 -0.00633 0.00000 -0.01301 -0.01304 1.69220 D16 0.09281 0.00359 0.00000 0.03200 0.03200 0.12482 D17 3.04749 -0.00137 0.00000 -0.03569 -0.03569 3.01180 D18 -1.34152 -0.00095 0.00000 0.02355 0.02346 -1.31806 D19 1.62708 0.00408 0.00000 0.04442 0.04453 1.67161 D20 -1.69354 -0.00064 0.00000 -0.02012 -0.01989 -1.71343 D21 -0.09133 0.00002 0.00000 0.00381 0.00369 -0.08765 D22 -1.96776 -0.00121 0.00000 -0.01100 -0.01132 -1.97909 D23 2.19623 0.00020 0.00000 -0.00620 -0.00609 2.19014 D24 0.17096 0.00103 0.00000 -0.00151 -0.00147 0.16948 D25 -1.98495 0.00011 0.00000 -0.00923 -0.00934 -1.99429 D26 2.18576 0.00075 0.00000 -0.00593 -0.00561 2.18015 D27 0.16530 0.00121 0.00000 -0.00078 -0.00077 0.16453 D28 1.86913 -0.00389 0.00000 -0.02958 -0.02975 1.83938 D29 -1.18619 0.00103 0.00000 0.00443 0.00419 -1.18200 D30 1.38858 -0.00146 0.00000 -0.02002 -0.01998 1.36860 D31 -1.66674 0.00347 0.00000 0.01399 0.01397 -1.65278 D32 -0.07296 -0.00501 0.00000 -0.03172 -0.03171 -0.10467 D33 -3.12828 -0.00009 0.00000 0.00229 0.00224 -3.12604 D34 -3.07480 0.00513 0.00000 0.03965 0.03970 -3.03510 D35 0.15306 0.01005 0.00000 0.07366 0.07365 0.22671 D36 1.66765 -0.00617 0.00000 -0.01126 -0.01124 1.65640 D37 3.14070 -0.00278 0.00000 -0.00591 -0.00585 3.13485 D38 -0.18664 -0.00665 0.00000 -0.07108 -0.07108 -0.25771 D39 -1.38775 -0.00125 0.00000 0.02275 0.02272 -1.36503 D40 0.08531 0.00214 0.00000 0.02810 0.02811 0.11342 D41 3.04116 -0.00173 0.00000 -0.03707 -0.03711 3.00404 D42 -0.08865 -0.00009 0.00000 0.00389 0.00371 -0.08494 D43 1.65692 0.00052 0.00000 0.03421 0.03435 1.69127 D44 -1.66215 -0.00314 0.00000 -0.02780 -0.02759 -1.68973 Item Value Threshold Converged? Maximum Force 0.028694 0.000450 NO RMS Force 0.006169 0.000300 NO Maximum Displacement 0.124844 0.001800 NO RMS Displacement 0.025892 0.001200 NO Predicted change in Energy=-1.733307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544686 -0.352924 -0.184914 2 6 0 -0.570978 0.472188 -0.197083 3 1 0 1.546522 0.053086 -0.225630 4 1 0 0.449364 -1.411226 -0.328053 5 1 0 -0.424509 1.545993 -0.142252 6 6 0 -1.872879 -0.025565 -0.122272 7 1 0 -2.722960 0.643470 -0.127934 8 1 0 -2.085815 -1.059803 -0.287803 9 6 0 0.533761 -0.988467 1.731076 10 6 0 -0.749354 -1.512648 1.819034 11 1 0 1.405682 -1.628209 1.764065 12 1 0 0.712259 0.064510 1.820431 13 1 0 -0.868244 -2.591123 1.822971 14 6 0 -1.895655 -0.718165 1.761666 15 1 0 -2.880644 -1.161019 1.827237 16 1 0 -1.852155 0.342340 1.879094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387683 0.000000 3 H 1.081748 2.158765 0.000000 4 H 1.072184 2.146043 1.832610 0.000000 5 H 2.132380 1.085134 2.474002 3.089227 0.000000 6 C 2.440432 1.395816 3.421867 2.712050 2.137281 7 H 3.416659 2.159895 4.311216 3.784900 2.469338 8 H 2.725766 2.156377 3.799508 2.559737 3.093751 9 C 2.018676 2.659278 2.437051 2.103773 3.294105 10 C 2.652415 2.834805 3.450105 2.461137 3.647938 11 H 2.483180 3.487829 2.608730 2.310537 4.130279 12 H 2.055174 2.425543 2.209636 2.619713 2.709088 13 H 3.322275 3.681421 4.125495 2.784808 4.601601 14 C 3.142903 2.647339 4.048797 3.216578 3.303874 15 H 4.053968 3.478476 5.028729 3.974523 4.152036 16 H 3.238575 2.443110 4.008059 3.639160 2.751871 6 7 8 9 10 6 C 0.000000 7 H 1.081794 0.000000 8 H 1.068827 1.825555 0.000000 9 C 3.186533 4.089666 3.308042 0.000000 10 C 2.691169 3.512072 2.535736 1.388843 0.000000 11 H 4.108004 5.077979 4.089474 1.081945 2.158832 12 H 3.234988 3.991498 3.679396 1.071731 2.150289 13 H 3.372736 4.208158 2.877983 2.131330 1.085015 14 C 2.007345 2.471653 2.086432 2.444598 1.395887 15 H 2.470917 2.665284 2.261723 3.420114 2.160117 16 H 2.035006 2.208425 2.591533 2.735974 2.158879 11 12 13 14 15 11 H 0.000000 12 H 1.830112 0.000000 13 H 2.470104 3.090370 0.000000 14 C 3.424473 2.723463 2.137125 0.000000 15 H 4.312174 3.796172 2.468799 1.081953 0.000000 16 H 3.809173 2.580088 3.094581 1.067872 1.822242 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 -0.163026 -1.533389 0.309675 2 6 0 -1.174743 -0.748902 -0.225742 3 1 0 0.074119 -2.505378 -0.101637 4 1 0 0.281442 -1.290527 1.254686 5 1 0 -1.662229 -1.079371 -1.137150 6 6 0 -1.484756 0.517785 0.271951 7 1 0 -2.275596 1.108577 -0.170560 8 1 0 -1.126225 0.847171 1.223450 9 6 0 1.473677 -0.519950 -0.297941 10 6 0 1.196365 0.742063 0.211282 11 1 0 2.277325 -1.123490 0.102675 12 1 0 1.036645 -0.858056 -1.216252 13 1 0 1.739474 1.076302 1.089106 14 6 0 0.156252 1.539093 -0.269766 15 1 0 -0.035480 2.515612 0.154820 16 1 0 -0.332081 1.328958 -1.195900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750173 4.1590612 2.4687003 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 232.9536350460 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= 3.66D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986451 -0.004163 0.003767 0.163958 Ang= -18.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.516154617 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0085 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 -0.002491711 -0.006287614 0.000765728 2 6 -0.003970987 0.001547689 -0.032876669 3 1 0.002559038 0.001063355 -0.004877788 4 1 0.002195191 -0.001721774 -0.025133800 5 1 0.000429337 0.003028088 0.002410406 6 6 0.007017231 -0.005204736 0.001067731 7 1 -0.002643310 0.001748159 -0.002266314 8 1 -0.003047845 -0.003270028 -0.025841189 9 6 -0.002628808 0.006876860 -0.001352848 10 6 -0.003204250 0.000634086 0.029122317 11 1 0.002425263 -0.001739890 0.002489225 12 1 0.003674410 0.001205170 0.027898029 13 1 -0.000536608 -0.003117373 -0.002549957 14 6 0.004017979 0.002672607 -0.000968083 15 1 -0.002695709 -0.001380315 0.002770464 16 1 -0.001099221 0.003945715 0.029342749 ------------------------------------------------------------------- Cartesian Forces: Max 0.032876669 RMS 0.010478568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022250484 RMS 0.004807437 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03862 0.00610 0.00920 0.01033 0.01208 Eigenvalues --- 0.01374 0.01761 0.01774 0.02363 0.02599 Eigenvalues --- 0.02776 0.02862 0.02921 0.03339 0.03895 Eigenvalues --- 0.04985 0.05192 0.06597 0.06764 0.07228 Eigenvalues --- 0.07593 0.08826 0.09226 0.09709 0.12782 Eigenvalues --- 0.13002 0.13586 0.14437 0.29888 0.31912 Eigenvalues --- 0.33421 0.36480 0.37264 0.37597 0.38127 Eigenvalues --- 0.39186 0.39248 0.39327 0.39372 0.41414 Eigenvalues --- 0.47770 0.51333 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.44447 0.23163 0.22827 -0.20745 0.20490 A32 A18 D35 D34 D3 1 -0.20198 0.19997 0.19004 0.18366 0.18161 RFO step: Lambda0=1.639860186D-04 Lambda=-3.28901260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.02594810 RMS(Int)= 0.00064527 Iteration 2 RMS(Cart)= 0.00049288 RMS(Int)= 0.00031750 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00031750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62234 0.00407 0.00000 0.00243 0.00239 2.62473 R2 2.04421 0.00295 0.00000 0.00402 0.00402 2.04823 R3 2.02614 -0.00100 0.00000 0.00294 0.00301 2.02914 R4 3.81474 0.00984 0.00000 0.02673 0.02666 3.84141 R5 3.88372 0.01911 0.00000 0.14043 0.14034 4.02406 R6 2.05061 0.00318 0.00000 0.00372 0.00372 2.05433 R7 2.63771 0.00028 0.00000 0.00277 0.00283 2.64054 R8 3.97556 0.01702 0.00000 0.12657 0.12659 4.10214 R9 2.04430 0.00317 0.00000 0.00417 0.00417 2.04847 R10 2.01979 0.00215 0.00000 0.00376 0.00373 2.02352 R11 3.84560 0.02225 0.00000 0.14106 0.14099 3.98659 R12 3.94278 0.01986 0.00000 0.12568 0.12572 4.06850 R13 2.62453 0.00500 0.00000 0.00229 0.00223 2.62676 R14 2.04458 0.00306 0.00000 0.00401 0.00401 2.04859 R15 2.02528 -0.00063 0.00000 0.00290 0.00305 2.02833 R16 2.05038 0.00315 0.00000 0.00370 0.00370 2.05409 R17 2.63784 -0.00005 0.00000 0.00271 0.00275 2.64059 R18 2.04459 0.00319 0.00000 0.00417 0.00417 2.04877 R19 2.01799 0.00195 0.00000 0.00382 0.00395 2.02193 A1 2.11892 -0.00104 0.00000 -0.00318 -0.00351 2.11541 A2 2.11093 0.00120 0.00000 -0.00355 -0.00452 2.10641 A3 1.76315 0.00140 0.00000 0.00183 0.00170 1.76485 A4 1.52412 0.00313 0.00000 0.00992 0.01012 1.53424 A5 2.03508 -0.00173 0.00000 -0.00644 -0.00751 2.02757 A6 1.73037 0.00179 0.00000 0.01005 0.01003 1.74040 A7 1.45552 0.00196 0.00000 0.01277 0.01282 1.46834 A8 1.91559 0.00219 0.00000 0.04121 0.04104 1.95662 A9 2.07080 0.00050 0.00000 0.00075 0.00065 2.07145 A10 2.13812 -0.00152 0.00000 -0.00611 -0.00659 2.13153 A11 2.06697 0.00052 0.00000 0.00101 0.00093 2.06790 A12 2.10844 -0.00047 0.00000 -0.00386 -0.00442 2.10402 A13 2.12067 0.00036 0.00000 -0.00454 -0.00561 2.11506 A14 1.54954 0.00282 0.00000 0.00767 0.00776 1.55730 A15 2.02759 -0.00090 0.00000 -0.00711 -0.00777 2.01982 A16 1.47198 0.00124 0.00000 0.00309 0.00314 1.47512 A17 1.90633 -0.00019 0.00000 0.05163 0.05155 1.95788 A18 1.23584 -0.00010 0.00000 -0.05106 -0.05116 1.18468 A19 1.75578 0.00211 0.00000 0.00569 0.00566 1.76144 A20 1.78312 -0.00016 0.00000 -0.00042 -0.00050 1.78262 A21 1.51985 0.00366 0.00000 0.01399 0.01402 1.53388 A22 1.51412 0.00008 0.00000 0.00170 0.00181 1.51593 A23 1.86056 0.00319 0.00000 0.04808 0.04800 1.90856 A24 2.11699 -0.00119 0.00000 -0.00324 -0.00353 2.11345 A25 2.11696 0.00164 0.00000 -0.00307 -0.00410 2.11285 A26 2.03105 -0.00194 0.00000 -0.00679 -0.00782 2.02323 A27 2.06759 0.00022 0.00000 0.00088 0.00081 2.06840 A28 2.14274 -0.00086 0.00000 -0.00565 -0.00613 2.13661 A29 2.06678 0.00022 0.00000 0.00102 0.00097 2.06774 A30 1.59282 0.00010 0.00000 -0.00336 -0.00328 1.58954 A31 1.48021 0.00194 0.00000 0.00592 0.00589 1.48610 A32 1.84870 0.00140 0.00000 0.05886 0.05890 1.90760 A33 2.10848 -0.00038 0.00000 -0.00407 -0.00458 2.10391 A34 2.12617 0.00030 0.00000 -0.00413 -0.00498 2.12119 A35 2.02295 -0.00076 0.00000 -0.00665 -0.00748 2.01547 A36 1.27855 -0.00114 0.00000 -0.05829 -0.05819 1.22036 D1 -0.11189 -0.00479 0.00000 -0.03700 -0.03695 -0.14883 D2 -3.12187 -0.00033 0.00000 0.00195 0.00195 -3.11992 D3 -3.04237 0.00440 0.00000 0.03898 0.03891 -3.00346 D4 0.23083 0.00886 0.00000 0.07792 0.07781 0.30863 D5 1.77261 -0.00201 0.00000 -0.02454 -0.02475 1.74786 D6 -1.23737 0.00245 0.00000 0.01440 0.01414 -1.22323 D7 1.29474 -0.00036 0.00000 -0.01523 -0.01508 1.27967 D8 -1.71524 0.00410 0.00000 0.02372 0.02382 -1.69142 D9 0.96047 -0.00007 0.00000 -0.00554 -0.00538 0.95509 D10 -3.13204 -0.00059 0.00000 -0.00697 -0.00718 -3.13922 D11 3.13662 -0.00010 0.00000 -0.00485 -0.00504 3.13159 D12 -0.95589 -0.00062 0.00000 -0.00628 -0.00684 -0.96273 D13 3.13508 -0.00130 0.00000 -0.00322 -0.00321 3.13187 D14 -0.26112 -0.00620 0.00000 -0.07748 -0.07736 -0.33848 D15 1.69220 -0.00450 0.00000 -0.01184 -0.01193 1.68027 D16 0.12482 0.00315 0.00000 0.03566 0.03563 0.16045 D17 3.01180 -0.00175 0.00000 -0.03860 -0.03852 2.97328 D18 -1.31806 -0.00005 0.00000 0.02704 0.02691 -1.29116 D19 1.67161 0.00370 0.00000 0.04741 0.04738 1.71899 D20 -1.71343 -0.00093 0.00000 -0.02316 -0.02294 -1.73637 D21 -0.08765 0.00010 0.00000 0.00420 0.00407 -0.08357 D22 -1.97909 -0.00093 0.00000 -0.01172 -0.01209 -1.99117 D23 2.19014 0.00002 0.00000 -0.00657 -0.00642 2.18372 D24 0.16948 0.00056 0.00000 -0.00310 -0.00305 0.16643 D25 -1.99429 0.00003 0.00000 -0.00954 -0.00970 -2.00399 D26 2.18015 0.00048 0.00000 -0.00559 -0.00523 2.17491 D27 0.16453 0.00069 0.00000 -0.00237 -0.00234 0.16219 D28 1.83938 -0.00339 0.00000 -0.03300 -0.03323 1.80615 D29 -1.18200 0.00072 0.00000 0.00395 0.00367 -1.17832 D30 1.36860 -0.00171 0.00000 -0.02421 -0.02408 1.34452 D31 -1.65278 0.00240 0.00000 0.01273 0.01282 -1.63996 D32 -0.10467 -0.00419 0.00000 -0.03518 -0.03514 -0.13981 D33 -3.12604 -0.00009 0.00000 0.00176 0.00176 -3.12429 D34 -3.03510 0.00456 0.00000 0.04073 0.04070 -2.99440 D35 0.22671 0.00866 0.00000 0.07767 0.07760 0.30431 D36 1.65640 -0.00430 0.00000 -0.00936 -0.00938 1.64702 D37 3.13485 -0.00196 0.00000 -0.00433 -0.00433 3.13052 D38 -0.25771 -0.00612 0.00000 -0.07687 -0.07682 -0.33454 D39 -1.36503 -0.00020 0.00000 0.02758 0.02751 -1.33751 D40 0.11342 0.00214 0.00000 0.03260 0.03257 0.14599 D41 3.00404 -0.00202 0.00000 -0.03993 -0.03993 2.96412 D42 -0.08494 0.00002 0.00000 0.00420 0.00401 -0.08093 D43 1.69127 0.00124 0.00000 0.03908 0.03907 1.73034 D44 -1.68973 -0.00268 0.00000 -0.02979 -0.02960 -1.71933 Item Value Threshold Converged? Maximum Force 0.022250 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.126324 0.001800 NO RMS Displacement 0.026026 0.001200 NO Predicted change in Energy=-1.409441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546421 -0.356228 -0.194802 2 6 0 -0.571919 0.467165 -0.217396 3 1 0 1.547844 0.055274 -0.245858 4 1 0 0.456285 -1.408415 -0.389160 5 1 0 -0.429665 1.542554 -0.146021 6 6 0 -1.870550 -0.040660 -0.127090 7 1 0 -2.725018 0.626291 -0.138254 8 1 0 -2.080231 -1.068380 -0.342596 9 6 0 0.531731 -0.984372 1.738444 10 6 0 -0.752589 -1.507062 1.835817 11 1 0 1.402692 -1.628783 1.775335 12 1 0 0.716125 0.062653 1.886124 13 1 0 -0.876081 -2.586842 1.817376 14 6 0 -1.894796 -0.704712 1.771309 15 1 0 -2.882697 -1.145930 1.840464 16 1 0 -1.848472 0.349885 1.945942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388946 0.000000 3 H 1.083877 2.159597 0.000000 4 H 1.073777 2.145811 1.831508 0.000000 5 H 2.135532 1.087103 2.476391 3.090670 0.000000 6 C 2.438425 1.397313 3.421802 2.711751 2.140812 7 H 3.416263 2.160421 4.312191 3.784662 2.471486 8 H 2.725492 2.156056 3.799328 2.559630 3.095156 9 C 2.032786 2.674007 2.459839 2.170761 3.295579 10 C 2.671190 2.854102 3.473652 2.534094 3.651318 11 H 2.496805 3.501866 2.634833 2.372612 4.136003 12 H 2.129439 2.499497 2.288484 2.721851 2.762708 13 H 3.323854 3.682359 4.136802 2.834200 4.594140 14 C 3.153819 2.660498 4.061813 3.269619 3.297419 15 H 4.065069 3.489493 5.042354 4.023546 4.146256 16 H 3.288904 2.514632 4.052870 3.722395 2.794957 6 7 8 9 10 6 C 0.000000 7 H 1.084003 0.000000 8 H 1.070803 1.824668 0.000000 9 C 3.184614 4.089333 3.340679 0.000000 10 C 2.693172 3.512639 2.588544 1.390023 0.000000 11 H 4.105541 5.077910 4.114661 1.084066 2.159562 12 H 3.279419 4.032029 3.750472 1.073346 2.150269 13 H 3.354543 4.191334 2.901927 2.134497 1.086975 14 C 2.011336 2.471289 2.152960 2.442811 1.397342 15 H 2.473324 2.661007 2.327169 3.419770 2.160509 16 H 2.109614 2.277851 2.702331 2.736542 2.159014 11 12 13 14 15 11 H 0.000000 12 H 1.828826 0.000000 13 H 2.472337 3.091872 0.000000 14 C 3.424522 2.723774 2.140634 0.000000 15 H 4.312997 3.796614 2.470479 1.084160 0.000000 16 H 3.809764 2.581326 3.096197 1.069961 1.821595 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 -0.552438 -1.449788 0.299133 2 6 0 -1.333994 -0.433333 -0.234871 3 1 0 -0.570971 -2.450231 -0.117475 4 1 0 -0.118898 -1.351767 1.276594 5 1 0 -1.862743 -0.616502 -1.166894 6 6 0 -1.306190 0.869040 0.270635 7 1 0 -1.920454 1.645005 -0.171655 8 1 0 -0.934021 1.074495 1.253435 9 6 0 1.303998 -0.867296 -0.289567 10 6 0 1.349553 0.424193 0.222435 11 1 0 1.929439 -1.653428 0.117886 12 1 0 0.861613 -1.068255 -1.246637 13 1 0 1.926687 0.604131 1.125791 14 6 0 0.541513 1.453367 -0.267911 15 1 0 0.594710 2.447618 0.161085 16 1 0 0.079988 1.391840 -1.231252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584246 4.1045598 2.4546494 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 232.0741839746 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= 3.76D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991985 -0.002953 0.005033 0.126223 Ang= -14.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.530250470 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0089 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 -0.001776015 -0.005013968 0.002575038 2 6 -0.002492154 0.001433228 -0.026920635 3 1 0.001400158 0.000693818 -0.003786705 4 1 0.001713841 -0.001640109 -0.020123393 5 1 0.000231048 0.001613010 0.002428600 6 6 0.004470485 -0.004717328 0.005003654 7 1 -0.001585607 0.000997371 -0.002256006 8 1 -0.002354663 -0.003062235 -0.021408477 9 6 -0.002033075 0.005553880 -0.003048142 10 6 -0.001598926 -0.000062063 0.024483996 11 1 0.001337994 -0.001102861 0.002031637 12 1 0.002820342 0.001156068 0.022267660 13 1 -0.000398146 -0.001691439 -0.002711287 14 6 0.002271613 0.003149001 -0.005188794 15 1 -0.001519534 -0.000859675 0.002556083 16 1 -0.000487360 0.003553303 0.024096769 ------------------------------------------------------------------- Cartesian Forces: Max 0.026920635 RMS 0.008620447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016587466 RMS 0.003690780 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03856 0.00835 0.00921 0.01061 0.01204 Eigenvalues --- 0.01368 0.01759 0.01767 0.02383 0.02604 Eigenvalues --- 0.02772 0.02850 0.02915 0.03331 0.03871 Eigenvalues --- 0.04956 0.05116 0.06404 0.06727 0.07145 Eigenvalues --- 0.07472 0.08776 0.09156 0.09609 0.12691 Eigenvalues --- 0.12921 0.13541 0.14343 0.29563 0.31812 Eigenvalues --- 0.33306 0.36417 0.37207 0.37592 0.38126 Eigenvalues --- 0.39186 0.39247 0.39325 0.39369 0.41394 Eigenvalues --- 0.47762 0.51323 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 0.44575 -0.22831 -0.22530 0.20677 -0.20454 A32 A18 D35 D34 D3 1 0.20225 -0.20025 -0.18842 -0.18354 -0.18123 RFO step: Lambda0=1.737382849D-05 Lambda=-2.51247247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.02628368 RMS(Int)= 0.00082264 Iteration 2 RMS(Cart)= 0.00059692 RMS(Int)= 0.00042904 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00042904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00269 0.00000 0.00478 0.00477 2.62950 R2 2.04823 0.00174 0.00000 0.00293 0.00293 2.05116 R3 2.02914 -0.00024 0.00000 0.00428 0.00446 2.03361 R4 3.84141 0.00641 0.00000 0.00211 0.00206 3.84347 R5 4.02406 0.01480 0.00000 0.14040 0.14026 4.16431 R6 2.05433 0.00179 0.00000 0.00231 0.00231 2.05664 R7 2.64054 0.00054 0.00000 0.00272 0.00275 2.64329 R8 4.10214 0.01321 0.00000 0.12589 0.12588 4.22802 R9 2.04847 0.00189 0.00000 0.00313 0.00313 2.05160 R10 2.02352 0.00202 0.00000 0.00607 0.00601 2.02953 R11 3.98659 0.01659 0.00000 0.13454 0.13445 4.12105 R12 4.06850 0.01480 0.00000 0.11821 0.11826 4.18677 R13 2.62676 0.00322 0.00000 0.00436 0.00432 2.63108 R14 2.04859 0.00180 0.00000 0.00286 0.00286 2.05144 R15 2.02833 0.00000 0.00000 0.00435 0.00464 2.03297 R16 2.05409 0.00177 0.00000 0.00230 0.00230 2.05638 R17 2.64059 0.00037 0.00000 0.00259 0.00260 2.64320 R18 2.04877 0.00190 0.00000 0.00308 0.00308 2.05185 R19 2.02193 0.00187 0.00000 0.00624 0.00635 2.02828 A1 2.11541 -0.00088 0.00000 -0.00622 -0.00673 2.10868 A2 2.10641 0.00051 0.00000 -0.00693 -0.00829 2.09811 A3 1.76485 0.00094 0.00000 0.00292 0.00272 1.76757 A4 1.53424 0.00211 0.00000 0.00855 0.00892 1.54316 A5 2.02757 -0.00137 0.00000 -0.00824 -0.00977 2.01780 A6 1.74040 0.00136 0.00000 0.01102 0.01095 1.75136 A7 1.46834 0.00152 0.00000 0.01456 0.01465 1.48299 A8 1.95662 0.00237 0.00000 0.05322 0.05293 2.00955 A9 2.07145 0.00024 0.00000 -0.00023 -0.00038 2.07107 A10 2.13153 -0.00105 0.00000 -0.00700 -0.00758 2.12395 A11 2.06790 0.00026 0.00000 0.00071 0.00057 2.06847 A12 2.10402 -0.00039 0.00000 -0.00472 -0.00537 2.09865 A13 2.11506 -0.00018 0.00000 -0.00928 -0.01053 2.10453 A14 1.55730 0.00196 0.00000 0.00823 0.00839 1.56569 A15 2.01982 -0.00069 0.00000 -0.00785 -0.00869 2.01112 A16 1.47512 0.00089 0.00000 0.00579 0.00582 1.48094 A17 1.95788 0.00101 0.00000 0.05429 0.05429 2.01218 A18 1.18468 -0.00121 0.00000 -0.05410 -0.05428 1.13040 A19 1.76144 0.00143 0.00000 0.00639 0.00631 1.76776 A20 1.78262 -0.00007 0.00000 0.00022 0.00009 1.78271 A21 1.53388 0.00248 0.00000 0.01231 0.01247 1.54635 A22 1.51593 0.00011 0.00000 0.00313 0.00330 1.51922 A23 1.90856 0.00317 0.00000 0.06041 0.06026 1.96881 A24 2.11345 -0.00094 0.00000 -0.00584 -0.00631 2.10714 A25 2.11285 0.00071 0.00000 -0.00727 -0.00870 2.10416 A26 2.02323 -0.00143 0.00000 -0.00805 -0.00951 2.01372 A27 2.06840 0.00011 0.00000 0.00049 0.00036 2.06877 A28 2.13661 -0.00065 0.00000 -0.00742 -0.00802 2.12859 A29 2.06774 0.00008 0.00000 0.00107 0.00096 2.06870 A30 1.58954 0.00012 0.00000 -0.00093 -0.00077 1.58877 A31 1.48610 0.00129 0.00000 0.00688 0.00680 1.49290 A32 1.90760 0.00220 0.00000 0.06249 0.06262 1.97022 A33 2.10391 -0.00033 0.00000 -0.00468 -0.00529 2.09862 A34 2.12119 -0.00020 0.00000 -0.00968 -0.01078 2.11041 A35 2.01547 -0.00060 0.00000 -0.00690 -0.00792 2.00755 A36 1.22036 -0.00200 0.00000 -0.06153 -0.06152 1.15884 D1 -0.14883 -0.00384 0.00000 -0.04496 -0.04484 -0.19367 D2 -3.11992 -0.00016 0.00000 -0.00027 -0.00021 -3.12013 D3 -3.00346 0.00361 0.00000 0.04514 0.04501 -2.95846 D4 0.30863 0.00729 0.00000 0.08983 0.08964 0.39827 D5 1.74786 -0.00184 0.00000 -0.03180 -0.03215 1.71570 D6 -1.22323 0.00184 0.00000 0.01289 0.01248 -1.21075 D7 1.27967 -0.00065 0.00000 -0.02180 -0.02147 1.25820 D8 -1.69142 0.00303 0.00000 0.02289 0.02316 -1.66826 D9 0.95509 -0.00001 0.00000 -0.00085 -0.00046 0.95464 D10 -3.13922 -0.00049 0.00000 -0.00459 -0.00480 3.13917 D11 3.13159 -0.00014 0.00000 -0.00259 -0.00278 3.12880 D12 -0.96273 -0.00062 0.00000 -0.00633 -0.00712 -0.96985 D13 3.13187 -0.00085 0.00000 -0.00352 -0.00356 3.12831 D14 -0.33848 -0.00556 0.00000 -0.08369 -0.08349 -0.42197 D15 1.68027 -0.00309 0.00000 -0.01557 -0.01569 1.66458 D16 0.16045 0.00282 0.00000 0.04117 0.04110 0.20155 D17 2.97328 -0.00189 0.00000 -0.03900 -0.03883 2.93445 D18 -1.29116 0.00058 0.00000 0.02912 0.02897 -1.26219 D19 1.71899 0.00330 0.00000 0.04849 0.04831 1.76729 D20 -1.73637 -0.00115 0.00000 -0.02744 -0.02720 -1.76357 D21 -0.08357 0.00013 0.00000 0.00404 0.00393 -0.07964 D22 -1.99117 -0.00077 0.00000 -0.01116 -0.01151 -2.00268 D23 2.18372 -0.00007 0.00000 -0.00500 -0.00477 2.17895 D24 0.16643 0.00023 0.00000 -0.00366 -0.00361 0.16283 D25 -2.00399 -0.00008 0.00000 -0.00820 -0.00840 -2.01239 D26 2.17491 0.00030 0.00000 -0.00338 -0.00298 2.17193 D27 0.16219 0.00033 0.00000 -0.00292 -0.00288 0.15931 D28 1.80615 -0.00288 0.00000 -0.04091 -0.04127 1.76489 D29 -1.17832 0.00055 0.00000 0.00282 0.00241 -1.17591 D30 1.34452 -0.00170 0.00000 -0.03154 -0.03124 1.31328 D31 -1.63996 0.00173 0.00000 0.01219 0.01244 -1.62752 D32 -0.13981 -0.00342 0.00000 -0.04322 -0.04311 -0.18292 D33 -3.12429 0.00001 0.00000 0.00051 0.00057 -3.12372 D34 -2.99440 0.00376 0.00000 0.04633 0.04623 -2.94817 D35 0.30431 0.00719 0.00000 0.09005 0.08991 0.39422 D36 1.64702 -0.00285 0.00000 -0.01191 -0.01196 1.63506 D37 3.13052 -0.00127 0.00000 -0.00432 -0.00436 3.12616 D38 -0.33454 -0.00553 0.00000 -0.08399 -0.08386 -0.41840 D39 -1.33751 0.00058 0.00000 0.03185 0.03177 -1.30574 D40 0.14599 0.00216 0.00000 0.03945 0.03937 0.18535 D41 2.96412 -0.00210 0.00000 -0.04022 -0.04013 2.92399 D42 -0.08093 0.00008 0.00000 0.00390 0.00373 -0.07720 D43 1.73034 0.00170 0.00000 0.04262 0.04242 1.77276 D44 -1.71933 -0.00231 0.00000 -0.03284 -0.03268 -1.75201 Item Value Threshold Converged? Maximum Force 0.016587 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.131077 0.001800 NO RMS Displacement 0.026389 0.001200 NO Predicted change in Energy=-1.138569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547133 -0.365459 -0.199394 2 6 0 -0.573054 0.459197 -0.235680 3 1 0 1.547102 0.051732 -0.263942 4 1 0 0.460695 -1.407765 -0.452774 5 1 0 -0.432686 1.534674 -0.145693 6 6 0 -1.868919 -0.056363 -0.128495 7 1 0 -2.725826 0.609980 -0.147327 8 1 0 -2.075491 -1.075442 -0.397273 9 6 0 0.529965 -0.974343 1.741124 10 6 0 -0.754995 -1.499129 1.850661 11 1 0 1.399550 -1.622726 1.784688 12 1 0 0.717196 0.063124 1.955487 13 1 0 -0.880845 -2.579127 1.806806 14 6 0 -1.893798 -0.690355 1.776967 15 1 0 -2.883309 -1.131081 1.851612 16 1 0 -1.843638 0.355520 2.012869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391471 0.000000 3 H 1.085428 2.159141 0.000000 4 H 1.076139 2.145067 1.829226 0.000000 5 H 2.138559 1.088326 2.476421 3.090368 0.000000 6 C 2.436775 1.398770 3.420414 2.712665 2.143470 7 H 3.415619 2.159854 4.310818 3.783981 2.472560 8 H 2.724222 2.153728 3.796245 2.558468 3.094319 9 C 2.033874 2.679448 2.471373 2.237373 3.283587 10 C 2.680199 2.867222 3.489465 2.606159 3.645994 11 H 2.498784 3.508199 2.649994 2.435959 4.129484 12 H 2.203660 2.573486 2.369544 2.833554 2.811165 13 H 3.311237 3.673949 4.135740 2.877069 4.575638 14 C 3.157484 2.667693 4.068882 3.321154 3.283631 15 H 4.069488 3.496148 5.050065 4.070518 4.135340 16 H 3.336121 2.584784 4.095519 3.807692 2.835592 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 H 1.073981 1.823747 0.000000 9 C 3.176918 4.083687 3.372145 0.000000 10 C 2.690624 3.510622 2.641292 1.392308 0.000000 11 H 4.098373 5.073105 4.139612 1.085577 2.159096 12 H 3.323440 4.071275 3.825037 1.075800 2.149179 13 H 3.329568 4.170491 2.923391 2.137764 1.088191 14 C 2.008321 2.466992 2.215541 2.440607 1.398720 15 H 2.470796 2.655532 2.390219 3.418657 2.159902 16 H 2.180763 2.347222 2.812506 2.734296 2.156658 11 12 13 14 15 11 H 0.000000 12 H 1.826711 0.000000 13 H 2.472933 3.091494 0.000000 14 C 3.422794 2.723397 2.143461 0.000000 15 H 4.311505 3.794806 2.471580 1.085791 0.000000 16 H 3.805758 2.578112 3.095414 1.073322 1.821236 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 -0.753913 -1.361062 0.289700 2 6 0 -1.387521 -0.243228 -0.244322 3 1 0 -0.919298 -2.347933 -0.130878 4 1 0 -0.382074 -1.342036 1.299377 5 1 0 -1.904751 -0.341614 -1.196817 6 6 0 -1.168176 1.040135 0.266975 7 1 0 -1.665655 1.897546 -0.175763 8 1 0 -0.836811 1.175617 1.279535 9 6 0 1.171002 -1.038190 -0.282228 10 6 0 1.398823 0.234592 0.234148 11 1 0 1.680064 -1.903601 0.130563 12 1 0 0.782477 -1.163151 -1.277608 13 1 0 1.958025 0.326169 1.163161 14 6 0 0.741388 1.364238 -0.263946 15 1 0 0.929599 2.341912 0.169265 16 1 0 0.348809 1.378182 -1.262799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450978 4.0740274 2.4498425 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 231.4778711042 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= 3.86D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997519 -0.001870 0.005690 0.070145 Ang= -8.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.541572952 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0093 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 -0.001407807 -0.003844496 0.003730826 2 6 -0.001381267 0.001466330 -0.021497140 3 1 0.000745056 0.000470843 -0.002833863 4 1 0.001372007 -0.001453361 -0.014989984 5 1 0.000109249 0.000740444 0.002423904 6 6 0.002711656 -0.004256935 0.006730454 7 1 -0.000888292 0.000551634 -0.002114810 8 1 -0.001851717 -0.002313669 -0.016570936 9 6 -0.001600501 0.004443266 -0.004116090 10 6 -0.000565374 -0.000745936 0.020053298 11 1 0.000713409 -0.000733112 0.001628671 12 1 0.002161588 0.000940315 0.016613146 13 1 -0.000299986 -0.000799372 -0.002797912 14 6 0.001272834 0.003469192 -0.007099353 15 1 -0.000776885 -0.000540397 0.002271838 16 1 -0.000313971 0.002605255 0.018567953 ------------------------------------------------------------------- Cartesian Forces: Max 0.021497140 RMS 0.006859233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011746629 RMS 0.002726594 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00916 0.00951 0.01163 0.01207 Eigenvalues --- 0.01361 0.01750 0.01770 0.02430 0.02605 Eigenvalues --- 0.02764 0.02846 0.02906 0.03319 0.03845 Eigenvalues --- 0.04906 0.05020 0.06277 0.06704 0.07063 Eigenvalues --- 0.07320 0.08710 0.09075 0.09475 0.12557 Eigenvalues --- 0.12801 0.13480 0.14226 0.29151 0.31645 Eigenvalues --- 0.33125 0.36328 0.37137 0.37584 0.38125 Eigenvalues --- 0.39185 0.39246 0.39324 0.39365 0.41367 Eigenvalues --- 0.47751 0.51343 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.44414 0.22275 0.22008 -0.20880 0.20694 A32 A18 D35 D34 D3 1 -0.20526 0.20316 0.18384 0.18154 0.17900 RFO step: Lambda0=3.453075178D-06 Lambda=-1.75665664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.02680775 RMS(Int)= 0.00101937 Iteration 2 RMS(Cart)= 0.00071765 RMS(Int)= 0.00056818 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00056817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 0.00181 0.00000 0.00769 0.00770 2.63720 R2 2.05116 0.00104 0.00000 0.00255 0.00255 2.05371 R3 2.03361 0.00034 0.00000 0.00621 0.00648 2.04009 R4 3.84347 0.00382 0.00000 -0.02254 -0.02251 3.82096 R5 4.16431 0.01072 0.00000 0.13601 0.13575 4.30007 R6 2.05664 0.00095 0.00000 0.00140 0.00140 2.05804 R7 2.64329 0.00079 0.00000 0.00267 0.00268 2.64597 R8 4.22802 0.00953 0.00000 0.11936 0.11930 4.34733 R9 2.05160 0.00108 0.00000 0.00258 0.00258 2.05418 R10 2.02953 0.00169 0.00000 0.00778 0.00769 2.03722 R11 4.12105 0.01175 0.00000 0.13038 0.13027 4.25131 R12 4.18677 0.01046 0.00000 0.11299 0.11305 4.29982 R13 2.63108 0.00210 0.00000 0.00712 0.00710 2.63818 R14 2.05144 0.00107 0.00000 0.00242 0.00242 2.05386 R15 2.03297 0.00044 0.00000 0.00638 0.00682 2.03978 R16 2.05638 0.00094 0.00000 0.00139 0.00139 2.05778 R17 2.64320 0.00077 0.00000 0.00255 0.00254 2.64573 R18 2.05185 0.00108 0.00000 0.00251 0.00251 2.05435 R19 2.02828 0.00157 0.00000 0.00800 0.00810 2.03638 A1 2.10868 -0.00076 0.00000 -0.01019 -0.01093 2.09774 A2 2.09811 0.00010 0.00000 -0.01080 -0.01262 2.08549 A3 1.76757 0.00071 0.00000 0.00632 0.00609 1.77367 A4 1.54316 0.00146 0.00000 0.01076 0.01132 1.55448 A5 2.01780 -0.00111 0.00000 -0.01178 -0.01383 2.00397 A6 1.75136 0.00099 0.00000 0.01218 0.01205 1.76341 A7 1.48299 0.00108 0.00000 0.01581 0.01595 1.49894 A8 2.00955 0.00210 0.00000 0.06202 0.06160 2.07115 A9 2.07107 0.00011 0.00000 -0.00131 -0.00160 2.06947 A10 2.12395 -0.00080 0.00000 -0.00912 -0.00987 2.11408 A11 2.06847 0.00013 0.00000 0.00032 0.00002 2.06849 A12 2.09865 -0.00038 0.00000 -0.00638 -0.00717 2.09148 A13 2.10453 -0.00043 0.00000 -0.01316 -0.01459 2.08994 A14 1.56569 0.00134 0.00000 0.00991 0.01013 1.57581 A15 2.01112 -0.00060 0.00000 -0.01004 -0.01109 2.00004 A16 1.48094 0.00067 0.00000 0.00917 0.00920 1.49013 A17 2.01218 0.00147 0.00000 0.05535 0.05540 2.06758 A18 1.13040 -0.00161 0.00000 -0.05576 -0.05600 1.07440 A19 1.76776 0.00097 0.00000 0.00892 0.00881 1.77657 A20 1.78271 0.00003 0.00000 0.00112 0.00093 1.78364 A21 1.54635 0.00164 0.00000 0.01333 0.01365 1.55999 A22 1.51922 0.00011 0.00000 0.00410 0.00430 1.52352 A23 1.96881 0.00276 0.00000 0.07078 0.07056 2.03937 A24 2.10714 -0.00078 0.00000 -0.00946 -0.01015 2.09699 A25 2.10416 0.00016 0.00000 -0.01172 -0.01362 2.09053 A26 2.01372 -0.00109 0.00000 -0.01122 -0.01322 2.00050 A27 2.06877 0.00007 0.00000 -0.00030 -0.00059 2.06818 A28 2.12859 -0.00058 0.00000 -0.01023 -0.01102 2.11757 A29 2.06870 0.00002 0.00000 0.00101 0.00072 2.06942 A30 1.58877 0.00016 0.00000 0.00240 0.00264 1.59141 A31 1.49290 0.00084 0.00000 0.00834 0.00824 1.50114 A32 1.97022 0.00234 0.00000 0.06480 0.06502 2.03524 A33 2.09862 -0.00035 0.00000 -0.00624 -0.00699 2.09163 A34 2.11041 -0.00043 0.00000 -0.01432 -0.01569 2.09473 A35 2.00755 -0.00053 0.00000 -0.00873 -0.00995 1.99760 A36 1.15884 -0.00218 0.00000 -0.06343 -0.06350 1.09534 D1 -0.19367 -0.00301 0.00000 -0.05580 -0.05554 -0.24921 D2 -3.12013 -0.00001 0.00000 -0.00139 -0.00123 -3.12136 D3 -2.95846 0.00270 0.00000 0.04798 0.04775 -2.91071 D4 0.39827 0.00569 0.00000 0.10238 0.10206 0.50033 D5 1.71570 -0.00160 0.00000 -0.04056 -0.04104 1.67466 D6 -1.21075 0.00140 0.00000 0.01384 0.01327 -1.19749 D7 1.25820 -0.00078 0.00000 -0.02981 -0.02931 1.22888 D8 -1.66826 0.00221 0.00000 0.02460 0.02500 -1.64326 D9 0.95464 0.00006 0.00000 0.00279 0.00344 0.95808 D10 3.13917 -0.00039 0.00000 -0.00355 -0.00375 3.13541 D11 3.12880 -0.00015 0.00000 -0.00148 -0.00165 3.12715 D12 -0.96985 -0.00059 0.00000 -0.00781 -0.00885 -0.97870 D13 3.12831 -0.00054 0.00000 -0.00513 -0.00519 3.12312 D14 -0.42197 -0.00468 0.00000 -0.09120 -0.09089 -0.51286 D15 1.66458 -0.00214 0.00000 -0.02201 -0.02213 1.64245 D16 0.20155 0.00245 0.00000 0.04939 0.04928 0.25083 D17 2.93445 -0.00169 0.00000 -0.03668 -0.03642 2.89803 D18 -1.26219 0.00085 0.00000 0.03251 0.03235 -1.22984 D19 1.76729 0.00272 0.00000 0.04926 0.04897 1.81626 D20 -1.76357 -0.00117 0.00000 -0.03185 -0.03153 -1.79510 D21 -0.07964 0.00011 0.00000 0.00330 0.00321 -0.07643 D22 -2.00268 -0.00064 0.00000 -0.01060 -0.01094 -2.01362 D23 2.17895 -0.00007 0.00000 -0.00258 -0.00228 2.17667 D24 0.16283 0.00008 0.00000 -0.00276 -0.00269 0.16014 D25 -2.01239 -0.00017 0.00000 -0.00725 -0.00753 -2.01992 D26 2.17193 0.00021 0.00000 -0.00059 -0.00015 2.17177 D27 0.15931 0.00015 0.00000 -0.00199 -0.00191 0.15739 D28 1.76489 -0.00234 0.00000 -0.05082 -0.05130 1.71359 D29 -1.17591 0.00050 0.00000 0.00420 0.00364 -1.17227 D30 1.31328 -0.00157 0.00000 -0.04097 -0.04051 1.27277 D31 -1.62752 0.00127 0.00000 0.01405 0.01443 -1.61309 D32 -0.18292 -0.00273 0.00000 -0.05437 -0.05414 -0.23706 D33 -3.12372 0.00011 0.00000 0.00065 0.00080 -3.12292 D34 -2.94817 0.00281 0.00000 0.04879 0.04860 -2.89957 D35 0.39422 0.00565 0.00000 0.10381 0.10354 0.49775 D36 1.63506 -0.00186 0.00000 -0.01688 -0.01693 1.61814 D37 3.12616 -0.00078 0.00000 -0.00563 -0.00571 3.12045 D38 -0.41840 -0.00467 0.00000 -0.09231 -0.09209 -0.51048 D39 -1.30574 0.00097 0.00000 0.03829 0.03819 -1.26755 D40 0.18535 0.00205 0.00000 0.04953 0.04941 0.23476 D41 2.92399 -0.00184 0.00000 -0.03715 -0.03696 2.88702 D42 -0.07720 0.00007 0.00000 0.00300 0.00284 -0.07435 D43 1.77276 0.00176 0.00000 0.04563 0.04529 1.81805 D44 -1.75201 -0.00190 0.00000 -0.03616 -0.03593 -1.78795 Item Value Threshold Converged? Maximum Force 0.011747 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.135447 0.001800 NO RMS Displacement 0.026942 0.001200 NO Predicted change in Energy=-8.630654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546588 -0.379653 -0.198196 2 6 0 -0.574656 0.449336 -0.254233 3 1 0 1.544103 0.043998 -0.279217 4 1 0 0.463727 -1.407882 -0.516545 5 1 0 -0.434329 1.523523 -0.142466 6 6 0 -1.867770 -0.072599 -0.127859 7 1 0 -2.725480 0.594550 -0.157410 8 1 0 -2.071837 -1.080343 -0.451892 9 6 0 0.528364 -0.959175 1.738852 10 6 0 -0.756754 -1.489601 1.865828 11 1 0 1.395906 -1.611759 1.791427 12 1 0 0.717009 0.063767 2.027162 13 1 0 -0.883115 -2.568635 1.791788 14 6 0 -1.892228 -0.675056 1.779872 15 1 0 -2.882210 -1.116553 1.862578 16 1 0 -1.838236 0.358520 2.079948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395547 0.000000 3 H 1.086775 2.157328 0.000000 4 H 1.079568 2.143899 1.825238 0.000000 5 H 2.141818 1.089065 2.474245 3.088620 0.000000 6 C 2.434821 1.400189 3.417218 2.714763 2.145361 7 H 3.414259 2.157893 4.306655 3.782823 2.472365 8 H 2.722403 2.149543 3.790644 2.557449 3.091487 9 C 2.021963 2.678236 2.471980 2.300507 3.260357 10 C 2.681582 2.878766 3.499584 2.678050 3.635398 11 H 2.489584 3.509409 2.655383 2.497450 4.113356 12 H 2.275497 2.649873 2.450278 2.949635 2.857229 13 H 3.285686 3.659166 4.123870 2.913714 4.548462 14 C 3.154020 2.671673 4.070044 3.370621 3.264139 15 H 4.067735 3.501100 5.052367 4.115870 4.120962 16 H 3.379678 2.655802 4.135795 3.893711 2.875294 6 7 8 9 10 6 C 0.000000 7 H 1.087027 0.000000 8 H 1.078048 1.821877 0.000000 9 C 3.164188 4.073987 3.402217 0.000000 10 C 2.686454 3.508997 2.696064 1.396067 0.000000 11 H 4.087084 5.064740 4.164147 1.086858 2.157407 12 H 3.368055 4.111547 3.902865 1.079408 2.147314 13 H 3.299210 4.147219 2.943157 2.141363 1.088928 14 C 2.000747 2.461559 2.275365 2.437554 1.400062 15 H 2.465921 2.651941 2.452506 3.416444 2.157948 16 H 2.249699 2.418405 2.921491 2.730103 2.151976 11 12 13 14 15 11 H 0.000000 12 H 1.823146 0.000000 13 H 2.471751 3.089553 0.000000 14 C 3.418972 2.723073 2.145715 0.000000 15 H 4.307269 3.791388 2.471828 1.087118 0.000000 16 H 3.798015 2.572730 3.092496 1.077608 1.820157 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 -0.867054 -1.291065 0.280688 2 6 0 -1.408608 -0.121169 -0.253741 3 1 0 -1.127464 -2.257246 -0.143295 4 1 0 -0.576761 -1.315758 1.320201 5 1 0 -1.894788 -0.169531 -1.227061 6 6 0 -1.067999 1.135375 0.261633 7 1 0 -1.489093 2.034026 -0.181913 8 1 0 -0.798277 1.232006 1.300912 9 6 0 1.070633 -1.134013 -0.275227 10 6 0 1.416678 0.114015 0.246004 11 1 0 1.503456 -2.039167 0.142647 12 1 0 0.762114 -1.217559 -1.306226 13 1 0 1.937637 0.151701 1.201485 14 6 0 0.857383 1.294139 -0.258644 15 1 0 1.129215 2.251664 0.178479 16 1 0 0.547764 1.346172 -1.289502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363079 4.0596366 2.4514867 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 231.0882033793 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= 3.99D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 -0.001132 0.006053 0.043760 Ang= -5.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.550063422 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000982458 -0.002554229 0.004063110 2 6 -0.000619144 0.001403499 -0.015862105 3 1 0.000406825 0.000323975 -0.001910171 4 1 0.001097601 -0.001119834 -0.009532141 5 1 0.000025777 0.000249551 0.002259952 6 6 0.001433254 -0.003269586 0.006166885 7 1 -0.000450401 0.000300447 -0.001722447 8 1 -0.001450091 -0.001474148 -0.011175637 9 6 -0.001005801 0.003209736 -0.004325373 10 6 0.000029242 -0.001169395 0.015121962 11 1 0.000376281 -0.000529284 0.001201949 12 1 0.001543576 0.000567624 0.010635752 13 1 -0.000252695 -0.000273382 -0.002681250 14 6 0.000577553 0.003083594 -0.006592204 15 1 -0.000348904 -0.000341338 0.001803132 16 1 -0.000380614 0.001592770 0.012548587 ------------------------------------------------------------------- Cartesian Forces: Max 0.015862105 RMS 0.004927800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007490942 RMS 0.001809694 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 0.00916 0.00974 0.01190 0.01311 Eigenvalues --- 0.01363 0.01729 0.01796 0.02503 0.02599 Eigenvalues --- 0.02754 0.02861 0.02894 0.03303 0.03817 Eigenvalues --- 0.04820 0.04919 0.06195 0.06673 0.06954 Eigenvalues --- 0.07146 0.08629 0.08970 0.09298 0.12349 Eigenvalues --- 0.12615 0.13396 0.14077 0.28661 0.31400 Eigenvalues --- 0.32858 0.36203 0.37038 0.37575 0.38122 Eigenvalues --- 0.39183 0.39244 0.39323 0.39362 0.41333 Eigenvalues --- 0.47736 0.51406 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.44140 0.21722 0.21505 -0.21104 0.20955 A32 A18 D34 D35 D3 1 -0.20854 0.20628 0.17919 0.17895 0.17633 RFO step: Lambda0=1.480134714D-05 Lambda=-9.88609110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02737828 RMS(Int)= 0.00123407 Iteration 2 RMS(Cart)= 0.00086720 RMS(Int)= 0.00073879 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00073879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00139 0.00000 0.01110 0.01111 2.64831 R2 2.05371 0.00064 0.00000 0.00276 0.00276 2.05647 R3 2.04009 0.00064 0.00000 0.00838 0.00871 2.04880 R4 3.82096 0.00192 0.00000 -0.04593 -0.04574 3.77522 R5 4.30007 0.00665 0.00000 0.12409 0.12367 4.42373 R6 2.05804 0.00048 0.00000 0.00098 0.00098 2.05901 R7 2.64597 0.00103 0.00000 0.00337 0.00336 2.64933 R8 4.34733 0.00583 0.00000 0.10378 0.10366 4.45099 R9 2.05418 0.00059 0.00000 0.00250 0.00250 2.05668 R10 2.03722 0.00131 0.00000 0.00938 0.00925 2.04647 R11 4.25131 0.00749 0.00000 0.13122 0.13107 4.38238 R12 4.29982 0.00663 0.00000 0.11082 0.11092 4.41074 R13 2.63818 0.00155 0.00000 0.01045 0.01046 2.64864 R14 2.05386 0.00068 0.00000 0.00261 0.00261 2.05648 R15 2.03978 0.00062 0.00000 0.00864 0.00923 2.04901 R16 2.05778 0.00048 0.00000 0.00101 0.00101 2.05879 R17 2.64573 0.00113 0.00000 0.00337 0.00336 2.64909 R18 2.05435 0.00059 0.00000 0.00240 0.00240 2.05675 R19 2.03638 0.00121 0.00000 0.00975 0.00988 2.04626 A1 2.09774 -0.00061 0.00000 -0.01534 -0.01634 2.08141 A2 2.08549 -0.00005 0.00000 -0.01443 -0.01674 2.06875 A3 1.77367 0.00062 0.00000 0.01287 0.01267 1.78633 A4 1.55448 0.00108 0.00000 0.01846 0.01924 1.57373 A5 2.00397 -0.00088 0.00000 -0.01766 -0.02026 1.98371 A6 1.76341 0.00064 0.00000 0.01410 0.01391 1.77732 A7 1.49894 0.00064 0.00000 0.01586 0.01606 1.51500 A8 2.07115 0.00143 0.00000 0.06533 0.06477 2.13592 A9 2.06947 0.00004 0.00000 -0.00365 -0.00430 2.06517 A10 2.11408 -0.00060 0.00000 -0.01173 -0.01280 2.10129 A11 2.06849 0.00003 0.00000 -0.00156 -0.00225 2.06625 A12 2.09148 -0.00034 0.00000 -0.00963 -0.01065 2.08083 A13 2.08994 -0.00045 0.00000 -0.01592 -0.01762 2.07232 A14 1.57581 0.00089 0.00000 0.01322 0.01351 1.58932 A15 2.00004 -0.00051 0.00000 -0.01405 -0.01532 1.98472 A16 1.49013 0.00051 0.00000 0.01295 0.01304 1.50318 A17 2.06758 0.00126 0.00000 0.05578 0.05585 2.12343 A18 1.07440 -0.00137 0.00000 -0.05723 -0.05750 1.01690 A19 1.77657 0.00066 0.00000 0.01405 0.01399 1.79056 A20 1.78364 0.00011 0.00000 0.00267 0.00242 1.78606 A21 1.55999 0.00106 0.00000 0.01924 0.01975 1.57975 A22 1.52352 0.00005 0.00000 0.00326 0.00346 1.52698 A23 2.03937 0.00197 0.00000 0.07723 0.07695 2.11633 A24 2.09699 -0.00061 0.00000 -0.01438 -0.01530 2.08169 A25 2.09053 -0.00009 0.00000 -0.01660 -0.01904 2.07150 A26 2.00050 -0.00079 0.00000 -0.01610 -0.01870 1.98180 A27 2.06818 0.00004 0.00000 -0.00244 -0.00318 2.06500 A28 2.11757 -0.00047 0.00000 -0.01347 -0.01461 2.10296 A29 2.06942 -0.00006 0.00000 -0.00090 -0.00166 2.06777 A30 1.59141 0.00019 0.00000 0.00669 0.00698 1.59839 A31 1.50114 0.00053 0.00000 0.01031 0.01024 1.51138 A32 2.03524 0.00187 0.00000 0.06794 0.06823 2.10347 A33 2.09163 -0.00033 0.00000 -0.00949 -0.01052 2.08111 A34 2.09473 -0.00044 0.00000 -0.01795 -0.01971 2.07502 A35 1.99760 -0.00046 0.00000 -0.01282 -0.01433 1.98328 A36 1.09534 -0.00175 0.00000 -0.06605 -0.06615 1.02919 D1 -0.24921 -0.00217 0.00000 -0.07169 -0.07120 -0.32041 D2 -3.12136 0.00010 0.00000 0.00031 0.00061 -3.12074 D3 -2.91071 0.00166 0.00000 0.04422 0.04388 -2.86683 D4 0.50033 0.00394 0.00000 0.11622 0.11569 0.61602 D5 1.67466 -0.00122 0.00000 -0.05196 -0.05252 1.62214 D6 -1.19749 0.00106 0.00000 0.02003 0.01929 -1.17820 D7 1.22888 -0.00076 0.00000 -0.04140 -0.04081 1.18807 D8 -1.64326 0.00152 0.00000 0.03059 0.03100 -1.61227 D9 0.95808 0.00003 0.00000 0.00209 0.00300 0.96108 D10 3.13541 -0.00032 0.00000 -0.00691 -0.00712 3.12829 D11 3.12715 -0.00015 0.00000 -0.00438 -0.00449 3.12266 D12 -0.97870 -0.00051 0.00000 -0.01338 -0.01461 -0.99331 D13 3.12312 -0.00035 0.00000 -0.00871 -0.00878 3.11434 D14 -0.51286 -0.00343 0.00000 -0.10242 -0.10197 -0.61482 D15 1.64245 -0.00147 0.00000 -0.03170 -0.03179 1.61067 D16 0.25083 0.00192 0.00000 0.06356 0.06338 0.31421 D17 2.89803 -0.00116 0.00000 -0.03015 -0.02980 2.86823 D18 -1.22984 0.00081 0.00000 0.04056 0.04038 -1.18946 D19 1.81626 0.00191 0.00000 0.05134 0.05103 1.86729 D20 -1.79510 -0.00096 0.00000 -0.03645 -0.03593 -1.83103 D21 -0.07643 0.00005 0.00000 0.00153 0.00147 -0.07496 D22 -2.01362 -0.00045 0.00000 -0.01017 -0.01054 -2.02416 D23 2.17667 -0.00001 0.00000 0.00122 0.00158 2.17825 D24 0.16014 0.00008 0.00000 0.00065 0.00077 0.16091 D25 -2.01992 -0.00018 0.00000 -0.00676 -0.00717 -2.02709 D26 2.17177 0.00018 0.00000 0.00338 0.00388 2.17566 D27 0.15739 0.00013 0.00000 0.00157 0.00174 0.15913 D28 1.71359 -0.00171 0.00000 -0.06528 -0.06581 1.64778 D29 -1.17227 0.00050 0.00000 0.01010 0.00938 -1.16289 D30 1.27277 -0.00132 0.00000 -0.05635 -0.05581 1.21696 D31 -1.61309 0.00089 0.00000 0.01903 0.01939 -1.59371 D32 -0.23706 -0.00203 0.00000 -0.07200 -0.07156 -0.30862 D33 -3.12292 0.00018 0.00000 0.00338 0.00364 -3.11928 D34 -2.89957 0.00171 0.00000 0.04344 0.04315 -2.85642 D35 0.49775 0.00392 0.00000 0.11882 0.11834 0.61610 D36 1.61814 -0.00119 0.00000 -0.02416 -0.02417 1.59397 D37 3.12045 -0.00046 0.00000 -0.00825 -0.00833 3.11212 D38 -0.51048 -0.00344 0.00000 -0.10459 -0.10420 -0.61468 D39 -1.26755 0.00100 0.00000 0.05150 0.05137 -1.21618 D40 0.23476 0.00173 0.00000 0.06740 0.06720 0.30197 D41 2.88702 -0.00124 0.00000 -0.02894 -0.02867 2.85835 D42 -0.07435 0.00001 0.00000 0.00100 0.00084 -0.07351 D43 1.81805 0.00141 0.00000 0.04988 0.04951 1.86756 D44 -1.78795 -0.00138 0.00000 -0.04056 -0.04012 -1.82807 Item Value Threshold Converged? Maximum Force 0.007491 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.134550 0.001800 NO RMS Displacement 0.027558 0.001200 NO Predicted change in Energy=-5.513396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545216 -0.396666 -0.190758 2 6 0 -0.577327 0.437907 -0.276664 3 1 0 1.538642 0.036194 -0.290728 4 1 0 0.470048 -1.407044 -0.576668 5 1 0 -0.436887 1.509326 -0.136918 6 6 0 -1.867199 -0.090450 -0.126413 7 1 0 -2.724141 0.578996 -0.171136 8 1 0 -2.070359 -1.084003 -0.506341 9 6 0 0.526985 -0.940801 1.731385 10 6 0 -0.758251 -1.478575 1.884524 11 1 0 1.390589 -1.599937 1.794583 12 1 0 0.719053 0.061259 2.098363 13 1 0 -0.885141 -2.554610 1.770613 14 6 0 -1.889789 -0.657527 1.781313 15 1 0 -2.879061 -1.101290 1.876191 16 1 0 -1.833298 0.359660 2.148290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401426 0.000000 3 H 1.088235 2.153809 0.000000 4 H 1.084177 2.142625 1.818403 0.000000 5 H 2.144815 1.089583 2.469107 3.085632 0.000000 6 C 2.432623 1.401965 3.412154 2.720087 2.145970 7 H 3.411891 2.154032 4.298867 3.783075 2.469456 8 H 2.722730 2.144320 3.784999 2.561830 3.087079 9 C 1.997761 2.674435 2.463110 2.355363 3.228425 10 C 2.678871 2.894196 3.507415 2.751600 3.621747 11 H 2.470647 3.509354 2.654688 2.550968 4.091195 12 H 2.340938 2.731889 2.525888 3.061652 2.903373 13 H 3.248018 3.638853 4.103183 2.943327 4.511671 14 C 3.144259 2.675407 4.065555 3.419164 3.238176 15 H 4.061335 3.507405 5.050297 4.162515 4.102698 16 H 3.420601 2.732030 4.174138 3.981463 2.914425 6 7 8 9 10 6 C 0.000000 7 H 1.088351 0.000000 8 H 1.082943 1.818064 0.000000 9 C 3.147479 4.061919 3.431344 0.000000 10 C 2.683379 3.510564 2.755639 1.401600 0.000000 11 H 4.072096 5.053989 4.187912 1.088240 2.154143 12 H 3.414871 4.156231 3.984586 1.084291 2.144584 13 H 3.261170 4.119684 2.958369 2.144765 1.089463 14 C 1.990353 2.457069 2.334063 2.433831 1.401838 15 H 2.460911 2.653094 2.516099 3.412898 2.154123 16 H 2.319057 2.494283 3.031077 2.726893 2.145789 11 12 13 14 15 11 H 0.000000 12 H 1.817365 0.000000 13 H 2.467980 3.086038 0.000000 14 C 3.413092 2.724560 2.146708 0.000000 15 H 4.299444 3.787783 2.469616 1.088387 0.000000 16 H 3.789272 2.570221 3.087817 1.082836 1.817150 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 -0.932286 -1.238327 0.270140 2 6 0 -1.420667 -0.037309 -0.261869 3 1 0 -1.261316 -2.182746 -0.158892 4 1 0 -0.732988 -1.290011 1.334588 5 1 0 -1.862953 -0.054930 -1.257491 6 6 0 -0.993575 1.193483 0.256059 7 1 0 -1.365483 2.114758 -0.188288 8 1 0 -0.795641 1.270998 1.317934 9 6 0 0.991396 -1.192526 -0.266890 10 6 0 1.425780 0.032775 0.256970 11 1 0 1.373563 -2.118476 0.158355 12 1 0 0.778178 -1.258690 -1.327950 13 1 0 1.892265 0.037602 1.241500 14 6 0 0.929856 1.240490 -0.253555 15 1 0 1.260156 2.179378 0.186874 16 1 0 0.711195 1.310607 -1.311763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321467 4.0532714 2.4558157 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 230.8090328414 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= 4.17D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.000609 0.006287 0.029490 Ang= -3.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.555392590 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0099 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 -0.000194823 -0.000988611 0.003096051 2 6 -0.000168231 0.000933737 -0.008859473 3 1 0.000255588 0.000203750 -0.000830131 4 1 0.000719184 -0.000726002 -0.003760117 5 1 -0.000039324 0.000054526 0.001660708 6 6 0.000330673 -0.001441785 0.003342857 7 1 -0.000210995 0.000137787 -0.000951268 8 1 -0.001010587 -0.000818316 -0.005177857 9 6 -0.000044790 0.001583818 -0.003229473 10 6 0.000212419 -0.001032045 0.008510993 11 1 0.000206028 -0.000375010 0.000616478 12 1 0.000896796 0.000196776 0.004278186 13 1 -0.000230057 -0.000028986 -0.002050704 14 6 -0.000104760 0.001708283 -0.003494511 15 1 -0.000161282 -0.000185860 0.000968014 16 1 -0.000455841 0.000777939 0.005880244 ------------------------------------------------------------------- Cartesian Forces: Max 0.008859473 RMS 0.002555830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528373 RMS 0.000870942 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03753 0.00913 0.00978 0.01184 0.01327 Eigenvalues --- 0.01426 0.01699 0.01856 0.02564 0.02587 Eigenvalues --- 0.02739 0.02873 0.02916 0.03284 0.03790 Eigenvalues --- 0.04676 0.04823 0.06126 0.06622 0.06788 Eigenvalues --- 0.06978 0.08529 0.08824 0.09062 0.12004 Eigenvalues --- 0.12309 0.13277 0.13875 0.28102 0.31078 Eigenvalues --- 0.32496 0.36037 0.36907 0.37562 0.38119 Eigenvalues --- 0.39182 0.39241 0.39322 0.39357 0.41284 Eigenvalues --- 0.47714 0.51520 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 0.43940 -0.21405 -0.21279 0.21118 -0.20998 A32 A18 D34 D35 D3 1 0.20977 -0.20739 -0.17784 -0.17652 -0.17451 RFO step: Lambda0=2.922719651D-06 Lambda=-2.84434557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02238170 RMS(Int)= 0.00086321 Iteration 2 RMS(Cart)= 0.00064519 RMS(Int)= 0.00055214 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00055213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64831 0.00128 0.00000 0.01155 0.01152 2.65984 R2 2.05647 0.00039 0.00000 0.00275 0.00275 2.05922 R3 2.04880 0.00063 0.00000 0.00826 0.00843 2.05723 R4 3.77522 0.00057 0.00000 -0.05325 -0.05315 3.72207 R5 4.42373 0.00255 0.00000 0.07090 0.07056 4.49430 R6 2.05901 0.00026 0.00000 0.00100 0.00100 2.06001 R7 2.64933 0.00119 0.00000 0.00428 0.00424 2.65357 R8 4.45099 0.00213 0.00000 0.04892 0.04889 4.49988 R9 2.05668 0.00029 0.00000 0.00220 0.00220 2.05888 R10 2.04647 0.00088 0.00000 0.00874 0.00862 2.05509 R11 4.38238 0.00353 0.00000 0.10859 0.10846 4.49084 R12 4.41074 0.00309 0.00000 0.08816 0.08830 4.49904 R13 2.64864 0.00140 0.00000 0.01125 0.01129 2.65993 R14 2.05648 0.00043 0.00000 0.00265 0.00265 2.05913 R15 2.04901 0.00048 0.00000 0.00850 0.00893 2.05794 R16 2.05879 0.00027 0.00000 0.00110 0.00110 2.05988 R17 2.64909 0.00131 0.00000 0.00453 0.00456 2.65364 R18 2.05675 0.00031 0.00000 0.00216 0.00216 2.05891 R19 2.04626 0.00076 0.00000 0.00927 0.00939 2.05565 A1 2.08141 -0.00028 0.00000 -0.01683 -0.01752 2.06388 A2 2.06875 0.00001 0.00000 -0.01078 -0.01223 2.05651 A3 1.78633 0.00050 0.00000 0.01860 0.01852 1.80485 A4 1.57373 0.00077 0.00000 0.02855 0.02902 1.60275 A5 1.98371 -0.00057 0.00000 -0.01924 -0.02077 1.96294 A6 1.77732 0.00024 0.00000 0.01206 0.01196 1.78928 A7 1.51500 0.00013 0.00000 0.00623 0.00650 1.52149 A8 2.13592 0.00048 0.00000 0.04271 0.04210 2.17802 A9 2.06517 -0.00005 0.00000 -0.00846 -0.00946 2.05571 A10 2.10129 -0.00024 0.00000 -0.00889 -0.00989 2.09139 A11 2.06625 -0.00011 0.00000 -0.00704 -0.00810 2.05815 A12 2.08083 -0.00015 0.00000 -0.01209 -0.01291 2.06791 A13 2.07232 -0.00029 0.00000 -0.01160 -0.01275 2.05957 A14 1.58932 0.00049 0.00000 0.01342 0.01352 1.60285 A15 1.98472 -0.00032 0.00000 -0.01620 -0.01705 1.96766 A16 1.50318 0.00030 0.00000 0.01244 0.01264 1.51582 A17 2.12343 0.00051 0.00000 0.04249 0.04248 2.16591 A18 1.01690 -0.00061 0.00000 -0.04515 -0.04528 0.97162 A19 1.79056 0.00035 0.00000 0.01792 0.01796 1.80852 A20 1.78606 0.00012 0.00000 0.00303 0.00289 1.78895 A21 1.57975 0.00059 0.00000 0.02684 0.02717 1.60692 A22 1.52698 -0.00008 0.00000 -0.00489 -0.00472 1.52225 A23 2.11633 0.00086 0.00000 0.05747 0.05710 2.17343 A24 2.08169 -0.00031 0.00000 -0.01653 -0.01721 2.06448 A25 2.07150 -0.00003 0.00000 -0.01401 -0.01564 2.05585 A26 1.98180 -0.00050 0.00000 -0.01720 -0.01887 1.96293 A27 2.06500 -0.00004 0.00000 -0.00797 -0.00926 2.05574 A28 2.10296 -0.00013 0.00000 -0.01094 -0.01203 2.09093 A29 2.06777 -0.00021 0.00000 -0.00718 -0.00852 2.05925 A30 1.59839 0.00012 0.00000 0.00731 0.00740 1.60579 A31 1.51138 0.00025 0.00000 0.00765 0.00771 1.51909 A32 2.10347 0.00089 0.00000 0.05591 0.05608 2.15955 A33 2.08111 -0.00017 0.00000 -0.01205 -0.01288 2.06824 A34 2.07502 -0.00025 0.00000 -0.01340 -0.01466 2.06035 A35 1.98328 -0.00030 0.00000 -0.01550 -0.01650 1.96677 A36 1.02919 -0.00081 0.00000 -0.05393 -0.05396 0.97524 D1 -0.32041 -0.00115 0.00000 -0.07335 -0.07287 -0.39328 D2 -3.12074 0.00017 0.00000 0.00770 0.00798 -3.11277 D3 -2.86683 0.00055 0.00000 0.01733 0.01719 -2.84964 D4 0.61602 0.00187 0.00000 0.09838 0.09804 0.71406 D5 1.62214 -0.00065 0.00000 -0.05335 -0.05367 1.56847 D6 -1.17820 0.00068 0.00000 0.02770 0.02718 -1.15102 D7 1.18807 -0.00056 0.00000 -0.04965 -0.04936 1.13871 D8 -1.61227 0.00076 0.00000 0.03140 0.03149 -1.58078 D9 0.96108 -0.00017 0.00000 -0.00987 -0.00924 0.95184 D10 3.12829 -0.00032 0.00000 -0.01943 -0.01953 3.10876 D11 3.12266 -0.00018 0.00000 -0.01606 -0.01599 3.10667 D12 -0.99331 -0.00033 0.00000 -0.02562 -0.02628 -1.01959 D13 3.11434 -0.00022 0.00000 -0.01154 -0.01156 3.10278 D14 -0.61482 -0.00170 0.00000 -0.08986 -0.08947 -0.70429 D15 1.61067 -0.00085 0.00000 -0.03353 -0.03351 1.57715 D16 0.31421 0.00109 0.00000 0.06984 0.06966 0.38387 D17 2.86823 -0.00039 0.00000 -0.00849 -0.00824 2.85999 D18 -1.18946 0.00046 0.00000 0.04784 0.04771 -1.14175 D19 1.86729 0.00085 0.00000 0.04183 0.04179 1.90908 D20 -1.83103 -0.00050 0.00000 -0.03114 -0.03060 -1.86164 D21 -0.07496 -0.00003 0.00000 -0.00253 -0.00249 -0.07745 D22 -2.02416 -0.00011 0.00000 -0.00642 -0.00674 -2.03091 D23 2.17825 0.00008 0.00000 0.00681 0.00702 2.18527 D24 0.16091 0.00014 0.00000 0.00871 0.00882 0.16973 D25 -2.02709 -0.00001 0.00000 -0.00420 -0.00461 -2.03170 D26 2.17566 0.00017 0.00000 0.00828 0.00859 2.18425 D27 0.15913 0.00017 0.00000 0.00974 0.00998 0.16911 D28 1.64778 -0.00090 0.00000 -0.07175 -0.07203 1.57575 D29 -1.16289 0.00042 0.00000 0.01769 0.01717 -1.14572 D30 1.21696 -0.00090 0.00000 -0.07050 -0.07025 1.14671 D31 -1.59371 0.00042 0.00000 0.01894 0.01894 -1.57476 D32 -0.30862 -0.00114 0.00000 -0.08022 -0.07977 -0.38839 D33 -3.11928 0.00017 0.00000 0.00922 0.00942 -3.10986 D34 -2.85642 0.00053 0.00000 0.01190 0.01181 -2.84462 D35 0.61610 0.00185 0.00000 0.10134 0.10100 0.71710 D36 1.59397 -0.00062 0.00000 -0.02401 -0.02392 1.57005 D37 3.11212 -0.00027 0.00000 -0.01114 -0.01111 3.10101 D38 -0.61468 -0.00168 0.00000 -0.09173 -0.09137 -0.70606 D39 -1.21618 0.00067 0.00000 0.06572 0.06560 -1.15058 D40 0.30197 0.00102 0.00000 0.07859 0.07840 0.38037 D41 2.85835 -0.00040 0.00000 -0.00201 -0.00186 2.85649 D42 -0.07351 -0.00006 0.00000 -0.00329 -0.00339 -0.07691 D43 1.86756 0.00063 0.00000 0.04164 0.04163 1.90919 D44 -1.82807 -0.00067 0.00000 -0.03358 -0.03306 -1.86112 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.102440 0.001800 NO RMS Displacement 0.022562 0.001200 NO Predicted change in Energy=-1.628673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545382 -0.408361 -0.179146 2 6 0 -0.581728 0.425931 -0.300407 3 1 0 1.532650 0.038771 -0.292293 4 1 0 0.488312 -1.405748 -0.611691 5 1 0 -0.444736 1.493447 -0.127243 6 6 0 -1.868430 -0.108709 -0.126173 7 1 0 -2.723341 0.563813 -0.188484 8 1 0 -2.074535 -1.090585 -0.545825 9 6 0 0.527082 -0.927605 1.720724 10 6 0 -0.760017 -1.466903 1.904571 11 1 0 1.382819 -1.598595 1.790073 12 1 0 0.732037 0.053612 2.146354 13 1 0 -0.891107 -2.536428 1.739868 14 6 0 -1.887523 -0.638564 1.784164 15 1 0 -2.875125 -1.085721 1.892646 16 1 0 -1.832660 0.364082 2.202499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407524 0.000000 3 H 1.089692 2.149548 0.000000 4 H 1.088638 2.144046 1.810881 0.000000 5 H 2.144738 1.090112 2.460362 3.083926 0.000000 6 C 2.432917 1.404207 3.408327 2.733546 2.143317 7 H 3.410243 2.148963 4.289511 3.791173 2.461709 8 H 2.732005 2.142084 3.788339 2.582993 3.083615 9 C 1.969633 2.673292 2.448936 2.381236 3.197015 10 C 2.677023 2.911448 3.514198 2.809562 3.604351 11 H 2.448628 3.511161 2.653236 2.570175 4.071459 12 H 2.378279 2.802007 2.566750 3.129848 2.937204 13 H 3.205430 3.610263 4.078716 2.951451 4.463770 14 C 3.134742 2.680239 4.058084 3.460244 3.206335 15 H 4.055984 3.514860 5.046476 4.205571 4.079075 16 H 3.453113 2.798784 4.201801 4.054489 2.937601 6 7 8 9 10 6 C 0.000000 7 H 1.089514 0.000000 8 H 1.087506 1.812643 0.000000 9 C 3.133704 4.053967 3.454304 0.000000 10 C 2.682758 3.515583 2.806067 1.407575 0.000000 11 H 4.057386 5.044922 4.203307 1.089643 2.149930 12 H 3.457334 4.201358 4.053871 1.089016 2.143981 13 H 3.214201 4.084986 2.952178 2.144746 1.090043 14 C 1.982549 2.456754 2.380787 2.432671 1.404248 15 H 2.458377 2.659907 2.566537 3.410215 2.149214 16 H 2.376453 2.559298 3.118950 2.732937 2.142856 11 12 13 14 15 11 H 0.000000 12 H 1.811144 0.000000 13 H 2.460241 3.083526 0.000000 14 C 3.408347 2.733566 2.143990 0.000000 15 H 4.289947 3.791314 2.462563 1.089530 0.000000 16 H 3.789657 2.584031 3.084398 1.087802 1.812367 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 -0.961133 -1.209168 0.256482 2 6 0 -1.430367 0.011201 -0.264711 3 1 0 -1.331325 -2.134548 -0.184039 4 1 0 -0.830622 -1.284699 1.334627 5 1 0 -1.823899 0.011786 -1.281311 6 6 0 -0.948960 1.223718 0.254759 7 1 0 -1.299218 2.154840 -0.189506 8 1 0 -0.807887 1.298190 1.330502 9 6 0 0.940703 -1.223478 -0.255638 10 6 0 1.432769 -0.010985 0.263014 11 1 0 1.296227 -2.155107 0.183669 12 1 0 0.805179 -1.296790 -1.333698 13 1 0 1.834328 -0.017532 1.276375 14 6 0 0.967283 1.209047 -0.253472 15 1 0 1.333477 2.134674 0.189464 16 1 0 0.821969 1.287181 -1.328689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5261282 4.0524132 2.4575946 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 230.5851483002 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= 4.38D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.000218 0.005025 0.016322 Ang= -1.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.556911311 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000751275 -0.000324008 0.001326664 2 6 -0.000136082 0.000096647 -0.001217182 3 1 0.000156696 0.000026931 0.000180183 4 1 0.000083645 -0.000104069 0.000282362 5 1 -0.000063275 0.000160236 0.000303621 6 6 -0.000420909 0.000636830 -0.000478979 7 1 -0.000149617 0.000022946 0.000094875 8 1 -0.000320307 -0.000453647 -0.000160683 9 6 0.001044086 0.000522261 -0.001135522 10 6 0.000005273 -0.000127647 0.000864664 11 1 0.000134387 -0.000116008 -0.000055468 12 1 0.000123453 -0.000200155 -0.000318809 13 1 -0.000205212 -0.000130185 -0.000459108 14 6 -0.000701946 -0.000215539 0.000612413 15 1 -0.000147250 -0.000038234 -0.000099452 16 1 -0.000154214 0.000243642 0.000260420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326664 RMS 0.000464805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203244 RMS 0.000264641 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03710 0.00908 0.00992 0.01174 0.01313 Eigenvalues --- 0.01429 0.01670 0.01911 0.02566 0.02596 Eigenvalues --- 0.02721 0.02852 0.02983 0.03274 0.03790 Eigenvalues --- 0.04530 0.04739 0.06065 0.06558 0.06618 Eigenvalues --- 0.06868 0.08432 0.08644 0.08820 0.11542 Eigenvalues --- 0.11906 0.13145 0.13680 0.27629 0.30811 Eigenvalues --- 0.32174 0.35892 0.36797 0.37548 0.38116 Eigenvalues --- 0.39180 0.39239 0.39321 0.39352 0.41232 Eigenvalues --- 0.47688 0.51611 Eigenvectors required to have negative eigenvalues: R4 A23 A8 A17 A32 1 0.44271 -0.21741 -0.21612 0.20591 0.20445 A36 A18 D35 D34 D3 1 -0.20394 -0.20271 -0.18448 -0.17727 -0.17405 RFO step: Lambda0=1.547123566D-05 Lambda=-6.69096802D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00645086 RMS(Int)= 0.00003205 Iteration 2 RMS(Cart)= 0.00003552 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 0.00115 0.00000 0.00079 0.00078 2.66062 R2 2.05922 0.00013 0.00000 0.00045 0.00045 2.05967 R3 2.05723 0.00011 0.00000 0.00041 0.00042 2.05765 R4 3.72207 -0.00042 0.00000 -0.00075 -0.00079 3.72128 R5 4.49430 -0.00034 0.00000 -0.01091 -0.01090 4.48340 R6 2.06001 0.00020 0.00000 0.00064 0.00064 2.06065 R7 2.65357 0.00082 0.00000 0.00292 0.00291 2.65648 R8 4.49988 -0.00037 0.00000 -0.01400 -0.01400 4.48588 R9 2.05888 0.00013 0.00000 0.00038 0.00038 2.05926 R10 2.05509 0.00040 0.00000 0.00116 0.00116 2.05625 R11 4.49084 0.00042 0.00000 0.01435 0.01435 4.50519 R12 4.49904 0.00035 0.00000 0.00933 0.00934 4.50837 R13 2.65993 0.00120 0.00000 0.00078 0.00078 2.66072 R14 2.05913 0.00017 0.00000 0.00056 0.00056 2.05969 R15 2.05794 -0.00010 0.00000 -0.00006 -0.00005 2.05789 R16 2.05988 0.00022 0.00000 0.00075 0.00075 2.06063 R17 2.65364 0.00085 0.00000 0.00305 0.00305 2.65669 R18 2.05891 0.00014 0.00000 0.00038 0.00038 2.05929 R19 2.05565 0.00023 0.00000 0.00107 0.00107 2.05672 A1 2.06388 0.00013 0.00000 -0.00023 -0.00023 2.06365 A2 2.05651 -0.00006 0.00000 0.00287 0.00287 2.05938 A3 1.80485 0.00020 0.00000 0.00436 0.00432 1.80917 A4 1.60275 0.00029 0.00000 0.00947 0.00946 1.61221 A5 1.96294 -0.00008 0.00000 0.00024 0.00024 1.96318 A6 1.78928 -0.00016 0.00000 -0.00119 -0.00118 1.78809 A7 1.52149 -0.00021 0.00000 -0.00736 -0.00735 1.51415 A8 2.17802 -0.00005 0.00000 -0.00768 -0.00772 2.17030 A9 2.05571 -0.00007 0.00000 -0.00269 -0.00271 2.05301 A10 2.09139 0.00021 0.00000 0.00254 0.00252 2.09391 A11 2.05815 -0.00019 0.00000 -0.00402 -0.00404 2.05412 A12 2.06791 0.00020 0.00000 -0.00199 -0.00199 2.06592 A13 2.05957 -0.00007 0.00000 0.00199 0.00198 2.06155 A14 1.60285 0.00010 0.00000 0.00001 -0.00001 1.60284 A15 1.96766 -0.00001 0.00000 -0.00296 -0.00296 1.96470 A16 1.51582 0.00004 0.00000 -0.00059 -0.00058 1.51523 A17 2.16591 -0.00026 0.00000 0.00434 0.00434 2.17025 A18 0.97162 0.00020 0.00000 -0.00536 -0.00536 0.96627 A19 1.80852 -0.00004 0.00000 0.00196 0.00192 1.81044 A20 1.78895 -0.00003 0.00000 -0.00148 -0.00148 1.78747 A21 1.60692 0.00002 0.00000 0.00688 0.00689 1.61380 A22 1.52225 -0.00013 0.00000 -0.00842 -0.00841 1.51385 A23 2.17343 0.00010 0.00000 -0.00507 -0.00512 2.16831 A24 2.06448 0.00010 0.00000 -0.00051 -0.00051 2.06397 A25 2.05585 0.00002 0.00000 0.00315 0.00315 2.05900 A26 1.96293 -0.00011 0.00000 0.00083 0.00082 1.96374 A27 2.05574 -0.00006 0.00000 -0.00265 -0.00268 2.05306 A28 2.09093 0.00036 0.00000 0.00271 0.00269 2.09362 A29 2.05925 -0.00034 0.00000 -0.00508 -0.00511 2.05414 A30 1.60579 -0.00002 0.00000 -0.00185 -0.00187 1.60392 A31 1.51909 -0.00002 0.00000 -0.00215 -0.00214 1.51695 A32 2.15955 -0.00010 0.00000 0.00806 0.00806 2.16761 A33 2.06824 0.00017 0.00000 -0.00241 -0.00241 2.06582 A34 2.06035 -0.00005 0.00000 0.00189 0.00188 2.06223 A35 1.96677 0.00001 0.00000 -0.00275 -0.00275 1.96403 A36 0.97524 0.00015 0.00000 -0.00755 -0.00755 0.96769 D1 -0.39328 -0.00009 0.00000 -0.00356 -0.00355 -0.39683 D2 -3.11277 0.00011 0.00000 0.00815 0.00816 -3.10461 D3 -2.84964 -0.00004 0.00000 -0.00796 -0.00796 -2.85759 D4 0.71406 0.00015 0.00000 0.00374 0.00375 0.71781 D5 1.56847 -0.00009 0.00000 -0.00217 -0.00218 1.56629 D6 -1.15102 0.00010 0.00000 0.00953 0.00953 -1.14149 D7 1.13871 -0.00016 0.00000 -0.00684 -0.00682 1.13189 D8 -1.58078 0.00003 0.00000 0.00486 0.00489 -1.57589 D9 0.95184 -0.00026 0.00000 -0.01364 -0.01363 0.93821 D10 3.10876 -0.00018 0.00000 -0.01402 -0.01402 3.09474 D11 3.10667 -0.00010 0.00000 -0.01257 -0.01256 3.09411 D12 -1.01959 -0.00002 0.00000 -0.01295 -0.01296 -1.03255 D13 3.10278 -0.00016 0.00000 -0.00327 -0.00327 3.09951 D14 -0.70429 0.00002 0.00000 -0.00897 -0.00896 -0.71325 D15 1.57715 -0.00027 0.00000 -0.00259 -0.00259 1.57457 D16 0.38387 0.00000 0.00000 0.00813 0.00813 0.39200 D17 2.85999 0.00018 0.00000 0.00243 0.00244 2.86242 D18 -1.14175 -0.00010 0.00000 0.00881 0.00881 -1.13294 D19 1.90908 -0.00019 0.00000 0.00408 0.00408 1.91316 D20 -1.86164 0.00006 0.00000 -0.00108 -0.00107 -1.86271 D21 -0.07745 -0.00005 0.00000 -0.00169 -0.00169 -0.07914 D22 -2.03091 0.00024 0.00000 -0.00069 -0.00069 -2.03159 D23 2.18527 0.00005 0.00000 0.00131 0.00131 2.18658 D24 0.16973 0.00010 0.00000 0.00426 0.00426 0.17399 D25 -2.03170 0.00025 0.00000 -0.00058 -0.00057 -2.03228 D26 2.18425 0.00008 0.00000 0.00178 0.00179 2.18603 D27 0.16911 0.00012 0.00000 0.00460 0.00462 0.17372 D28 1.57575 -0.00013 0.00000 -0.00795 -0.00797 1.56778 D29 -1.14572 0.00006 0.00000 0.00627 0.00625 -1.13946 D30 1.14671 -0.00024 0.00000 -0.01309 -0.01307 1.13364 D31 -1.57476 -0.00006 0.00000 0.00113 0.00116 -1.57361 D32 -0.38839 -0.00011 0.00000 -0.00721 -0.00721 -0.39560 D33 -3.10986 0.00008 0.00000 0.00701 0.00702 -3.10284 D34 -2.84462 -0.00008 0.00000 -0.01271 -0.01272 -2.85733 D35 0.71710 0.00010 0.00000 0.00150 0.00151 0.71861 D36 1.57005 -0.00010 0.00000 0.00176 0.00177 1.57182 D37 3.10101 -0.00014 0.00000 -0.00172 -0.00171 3.09929 D38 -0.70606 0.00007 0.00000 -0.00782 -0.00781 -0.71387 D39 -1.15058 0.00001 0.00000 0.01543 0.01542 -1.13516 D40 0.38037 -0.00002 0.00000 0.01195 0.01195 0.39231 D41 2.85649 0.00018 0.00000 0.00585 0.00585 2.86234 D42 -0.07691 -0.00006 0.00000 -0.00199 -0.00199 -0.07890 D43 1.90919 -0.00023 0.00000 0.00415 0.00417 1.91335 D44 -1.86112 0.00002 0.00000 -0.00161 -0.00160 -1.86273 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.022481 0.001800 NO RMS Displacement 0.006449 0.001200 NO Predicted change in Energy=-2.583482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548026 -0.404921 -0.177298 2 6 0 -0.583635 0.423096 -0.303883 3 1 0 1.533332 0.048266 -0.285680 4 1 0 0.500208 -1.404809 -0.605732 5 1 0 -0.451468 1.490781 -0.125960 6 6 0 -1.870440 -0.114357 -0.126654 7 1 0 -2.725701 0.557847 -0.191078 8 1 0 -2.078429 -1.096267 -0.546886 9 6 0 0.529188 -0.931217 1.720193 10 6 0 -0.760800 -1.463813 1.906492 11 1 0 1.381086 -1.608091 1.784085 12 1 0 0.742981 0.049236 2.143164 13 1 0 -0.897455 -2.531277 1.730697 14 6 0 -1.887828 -0.632180 1.785493 15 1 0 -2.875443 -1.079495 1.895214 16 1 0 -1.834543 0.369640 2.207469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407939 0.000000 3 H 1.089932 2.149972 0.000000 4 H 1.088862 2.146408 1.811410 0.000000 5 H 2.143667 1.090448 2.458819 3.085500 0.000000 6 C 2.436385 1.405749 3.411363 2.741305 2.142417 7 H 3.412389 2.149262 4.290452 3.798742 2.459012 8 H 2.740953 2.145208 3.797762 2.597697 3.084963 9 C 1.969217 2.677578 2.447696 2.373828 3.199381 10 C 2.678892 2.911627 3.514974 2.811565 3.599469 11 H 2.447168 3.513611 2.655301 2.555092 4.075479 12 H 2.372511 2.808508 2.554200 3.119233 2.941714 13 H 3.201758 3.600878 4.077812 2.946404 4.452307 14 C 3.136492 2.679555 4.056735 3.466646 3.197460 15 H 4.058387 3.513715 5.046330 4.213738 4.070273 16 H 3.458858 2.806157 4.202577 4.063722 2.935089 6 7 8 9 10 6 C 0.000000 7 H 1.089715 0.000000 8 H 1.088118 1.811533 0.000000 9 C 3.136291 4.057656 3.459271 0.000000 10 C 2.680675 3.513936 2.808968 1.407990 0.000000 11 H 4.056425 5.045617 4.202812 1.089941 2.150227 12 H 3.465372 4.211783 4.063114 1.088990 2.146319 13 H 3.199681 4.071657 2.939616 2.143739 1.090440 14 C 1.981098 2.454593 2.385728 2.436320 1.405861 15 H 2.455499 2.656300 2.568924 3.412350 2.149312 16 H 2.384045 2.565660 3.129670 2.741695 2.145941 11 12 13 14 15 11 H 0.000000 12 H 1.811863 0.000000 13 H 2.459039 3.085483 0.000000 14 C 3.411481 2.741060 2.142525 0.000000 15 H 4.290665 3.798487 2.459100 1.089731 0.000000 16 H 3.798809 2.598158 3.085574 1.088368 1.811344 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 -0.956102 -1.215887 0.250837 2 6 0 -1.431451 0.005837 -0.262709 3 1 0 -1.319971 -2.140256 -0.197598 4 1 0 -0.822719 -1.300105 1.328211 5 1 0 -1.818964 0.009378 -1.281973 6 6 0 -0.952697 1.220484 0.258402 7 1 0 -1.308233 2.150163 -0.185187 8 1 0 -0.814265 1.297569 1.334922 9 6 0 0.948179 -1.221615 -0.250655 10 6 0 1.432473 -0.003021 0.262106 11 1 0 1.305745 -2.148541 0.197594 12 1 0 0.812591 -1.304580 -1.327981 13 1 0 1.821909 -0.002039 1.280633 14 6 0 0.959935 1.214665 -0.257887 15 1 0 1.322116 2.142075 0.185115 16 1 0 0.819764 1.293560 -1.334303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151760 4.0554582 2.4550169 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 230.4847374049 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= 4.42D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000033 0.000328 -0.002363 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.556926952 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000215725 -0.000697430 0.000744608 2 6 -0.000097506 -0.000150082 -0.000233511 3 1 -0.000023236 -0.000048018 0.000114079 4 1 -0.000054894 0.000257771 -0.000145191 5 1 -0.000037181 0.000059057 -0.000077601 6 6 -0.000023751 0.000911141 -0.000167997 7 1 -0.000036643 0.000051639 0.000071445 8 1 0.000025827 -0.000321621 0.000238769 9 6 0.000417684 0.000744356 -0.000747440 10 6 -0.000049955 0.000227376 0.000030222 11 1 -0.000027345 0.000069063 -0.000025754 12 1 -0.000062188 -0.000368732 0.000171680 13 1 -0.000060566 -0.000045094 0.000072335 14 6 -0.000275894 -0.000736793 0.000288640 15 1 -0.000053170 -0.000061450 -0.000113184 16 1 0.000143094 0.000108819 -0.000221101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911141 RMS 0.000311317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420815 RMS 0.000131711 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03003 0.00884 0.01089 0.01157 0.01240 Eigenvalues --- 0.01322 0.01672 0.01928 0.02578 0.02687 Eigenvalues --- 0.02843 0.02848 0.03042 0.03268 0.03734 Eigenvalues --- 0.04520 0.04760 0.06037 0.06549 0.06606 Eigenvalues --- 0.06856 0.08411 0.08654 0.08805 0.11474 Eigenvalues --- 0.11852 0.13130 0.13648 0.27574 0.30839 Eigenvalues --- 0.32243 0.35931 0.36809 0.37547 0.38116 Eigenvalues --- 0.39180 0.39239 0.39321 0.39355 0.41228 Eigenvalues --- 0.47684 0.51574 Eigenvectors required to have negative eigenvalues: R4 D35 A23 D4 A8 1 -0.47533 0.21829 0.21258 0.20906 0.19917 D41 A17 A18 A36 A32 1 0.18768 -0.18313 0.17601 0.16703 -0.16622 RFO step: Lambda0=2.827465100D-05 Lambda=-1.33529349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263184 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 0.00031 0.00000 -0.00224 -0.00224 2.65838 R2 2.05967 -0.00005 0.00000 -0.00016 -0.00016 2.05951 R3 2.05765 -0.00020 0.00000 -0.00080 -0.00079 2.05686 R4 3.72128 -0.00042 0.00000 0.01382 0.01382 3.73510 R5 4.48340 -0.00003 0.00000 0.00263 0.00263 4.48603 R6 2.06065 0.00004 0.00000 0.00001 0.00001 2.06066 R7 2.65648 -0.00003 0.00000 0.00232 0.00232 2.65880 R8 4.48588 -0.00005 0.00000 0.00360 0.00360 4.48948 R9 2.05926 0.00006 0.00000 -0.00006 -0.00006 2.05921 R10 2.05625 0.00036 0.00000 -0.00022 -0.00022 2.05603 R11 4.50519 -0.00006 0.00000 -0.00818 -0.00818 4.49701 R12 4.50837 -0.00008 0.00000 -0.00725 -0.00725 4.50112 R13 2.66072 0.00030 0.00000 -0.00238 -0.00238 2.65834 R14 2.05969 -0.00007 0.00000 -0.00015 -0.00015 2.05954 R15 2.05789 -0.00028 0.00000 -0.00110 -0.00110 2.05679 R16 2.06063 0.00004 0.00000 0.00002 0.00002 2.06066 R17 2.65669 -0.00008 0.00000 0.00202 0.00202 2.65871 R18 2.05929 0.00006 0.00000 -0.00006 -0.00006 2.05924 R19 2.05672 0.00022 0.00000 -0.00048 -0.00048 2.05624 A1 2.06365 -0.00001 0.00000 0.00323 0.00322 2.06687 A2 2.05938 -0.00016 0.00000 0.00071 0.00069 2.06007 A3 1.80917 0.00004 0.00000 -0.00186 -0.00186 1.80731 A4 1.61221 0.00001 0.00000 -0.00256 -0.00256 1.60965 A5 1.96318 0.00006 0.00000 0.00181 0.00179 1.96497 A6 1.78809 -0.00012 0.00000 -0.00235 -0.00234 1.78575 A7 1.51415 -0.00002 0.00000 -0.00052 -0.00051 1.51363 A8 2.17030 0.00019 0.00000 -0.00473 -0.00474 2.16555 A9 2.05301 0.00000 0.00000 0.00197 0.00197 2.05497 A10 2.09391 0.00007 0.00000 -0.00056 -0.00056 2.09335 A11 2.05412 -0.00008 0.00000 0.00057 0.00056 2.05468 A12 2.06592 0.00011 0.00000 -0.00038 -0.00038 2.06554 A13 2.06155 -0.00011 0.00000 -0.00253 -0.00253 2.05901 A14 1.60284 0.00011 0.00000 0.00191 0.00191 1.60475 A15 1.96470 0.00009 0.00000 -0.00016 -0.00017 1.96453 A16 1.51523 0.00006 0.00000 0.00017 0.00017 1.51540 A17 2.17025 -0.00025 0.00000 0.00278 0.00278 2.17303 A18 0.96627 0.00021 0.00000 -0.00258 -0.00259 0.96368 A19 1.81044 -0.00003 0.00000 -0.00261 -0.00261 1.80783 A20 1.78747 -0.00006 0.00000 0.00015 0.00015 1.78762 A21 1.61380 -0.00008 0.00000 -0.00313 -0.00313 1.61067 A22 1.51385 0.00003 0.00000 0.00176 0.00176 1.51561 A23 2.16831 0.00025 0.00000 -0.00525 -0.00526 2.16305 A24 2.06397 -0.00003 0.00000 0.00256 0.00255 2.06652 A25 2.05900 -0.00011 0.00000 0.00087 0.00086 2.05986 A26 1.96374 0.00001 0.00000 0.00153 0.00152 1.96526 A27 2.05306 -0.00002 0.00000 0.00237 0.00236 2.05542 A28 2.09362 0.00015 0.00000 0.00052 0.00051 2.09413 A29 2.05414 -0.00013 0.00000 0.00064 0.00062 2.05476 A30 1.60392 0.00007 0.00000 0.00147 0.00147 1.60539 A31 1.51695 0.00000 0.00000 0.00016 0.00016 1.51711 A32 2.16761 -0.00016 0.00000 0.00224 0.00224 2.16985 A33 2.06582 0.00012 0.00000 -0.00027 -0.00027 2.06555 A34 2.06223 -0.00014 0.00000 -0.00224 -0.00224 2.05998 A35 1.96403 0.00011 0.00000 0.00009 0.00009 1.96411 A36 0.96769 0.00020 0.00000 -0.00219 -0.00219 0.96550 D1 -0.39683 0.00001 0.00000 0.00894 0.00895 -0.38789 D2 -3.10461 0.00007 0.00000 0.00385 0.00385 -3.10076 D3 -2.85759 0.00016 0.00000 -0.00041 -0.00041 -2.85801 D4 0.71781 0.00022 0.00000 -0.00550 -0.00551 0.71231 D5 1.56629 -0.00011 0.00000 0.00634 0.00634 1.57263 D6 -1.14149 -0.00006 0.00000 0.00125 0.00125 -1.14024 D7 1.13189 0.00000 0.00000 0.00704 0.00704 1.13892 D8 -1.57589 0.00005 0.00000 0.00194 0.00195 -1.57395 D9 0.93821 0.00014 0.00000 0.00055 0.00056 0.93877 D10 3.09474 0.00007 0.00000 0.00235 0.00236 3.09709 D11 3.09411 0.00009 0.00000 0.00233 0.00234 3.09645 D12 -1.03255 0.00003 0.00000 0.00413 0.00413 -1.02842 D13 3.09951 -0.00009 0.00000 0.00258 0.00258 3.10208 D14 -0.71325 0.00008 0.00000 -0.00222 -0.00221 -0.71547 D15 1.57457 -0.00021 0.00000 0.00136 0.00136 1.57592 D16 0.39200 -0.00005 0.00000 -0.00286 -0.00286 0.38914 D17 2.86242 0.00011 0.00000 -0.00765 -0.00765 2.85478 D18 -1.13294 -0.00017 0.00000 -0.00408 -0.00407 -1.13702 D19 1.91316 -0.00016 0.00000 0.00354 0.00354 1.91670 D20 -1.86271 0.00001 0.00000 -0.00100 -0.00100 -1.86371 D21 -0.07914 0.00001 0.00000 0.00069 0.00069 -0.07845 D22 -2.03159 0.00015 0.00000 -0.00163 -0.00164 -2.03323 D23 2.18658 0.00005 0.00000 -0.00117 -0.00117 2.18541 D24 0.17399 -0.00004 0.00000 -0.00182 -0.00181 0.17218 D25 -2.03228 0.00019 0.00000 -0.00139 -0.00139 -2.03367 D26 2.18603 0.00007 0.00000 -0.00106 -0.00106 2.18498 D27 0.17372 -0.00003 0.00000 -0.00187 -0.00187 0.17186 D28 1.56778 -0.00011 0.00000 0.01018 0.01018 1.57796 D29 -1.13946 -0.00008 0.00000 0.00121 0.00121 -1.13825 D30 1.13364 -0.00001 0.00000 0.01090 0.01090 1.14454 D31 -1.57361 0.00002 0.00000 0.00194 0.00193 -1.57167 D32 -0.39560 0.00000 0.00000 0.01053 0.01054 -0.38506 D33 -3.10284 0.00003 0.00000 0.00157 0.00157 -3.10127 D34 -2.85733 0.00019 0.00000 0.00247 0.00247 -2.85486 D35 0.71861 0.00022 0.00000 -0.00650 -0.00650 0.71211 D36 1.57182 -0.00013 0.00000 0.00144 0.00144 1.57326 D37 3.09929 -0.00009 0.00000 0.00241 0.00241 3.10171 D38 -0.71387 0.00009 0.00000 -0.00129 -0.00129 -0.71516 D39 -1.13516 -0.00012 0.00000 -0.00795 -0.00795 -1.14311 D40 0.39231 -0.00008 0.00000 -0.00698 -0.00698 0.38534 D41 2.86234 0.00009 0.00000 -0.01068 -0.01068 2.85166 D42 -0.07890 0.00000 0.00000 0.00073 0.00073 -0.07817 D43 1.91335 -0.00018 0.00000 0.00272 0.00272 1.91608 D44 -1.86273 0.00000 0.00000 -0.00084 -0.00083 -1.86356 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.012303 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy= 7.468551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547799 -0.402891 -0.180865 2 6 0 -0.583098 0.424736 -0.303584 3 1 0 1.534408 0.047768 -0.287055 4 1 0 0.497607 -1.403915 -0.605292 5 1 0 -0.451402 1.493195 -0.129984 6 6 0 -1.870339 -0.113902 -0.123406 7 1 0 -2.725916 0.557902 -0.187314 8 1 0 -2.077081 -1.094532 -0.546928 9 6 0 0.529222 -0.933151 1.723115 10 6 0 -0.760326 -1.464892 1.905353 11 1 0 1.382229 -1.608526 1.786742 12 1 0 0.741182 0.048979 2.141597 13 1 0 -0.897621 -2.533519 1.737208 14 6 0 -1.887964 -0.632616 1.782079 15 1 0 -2.875608 -1.079940 1.891194 16 1 0 -1.834012 0.367742 2.206775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406753 0.000000 3 H 1.089847 2.150862 0.000000 4 H 1.088442 2.145440 1.812074 0.000000 5 H 2.143860 1.090453 2.461173 3.085415 0.000000 6 C 2.436022 1.406976 3.412509 2.739255 2.143872 7 H 3.411798 2.150097 4.291916 3.796647 2.459974 8 H 2.739044 2.144615 3.796740 2.593867 3.084316 9 C 1.976528 2.681161 2.452220 2.375731 3.206674 10 C 2.681668 2.912302 3.515764 2.808817 3.603930 11 H 2.453835 3.516550 2.658402 2.558564 4.081264 12 H 2.373903 2.806033 2.554909 3.116991 2.944164 13 H 3.210579 3.607634 4.083558 2.951266 4.460935 14 C 3.136696 2.677808 4.056706 3.461993 3.199807 15 H 4.058515 3.512365 5.046260 4.209036 4.072219 16 H 3.459440 2.805341 4.203311 4.059918 2.939166 6 7 8 9 10 6 C 0.000000 7 H 1.089686 0.000000 8 H 1.088002 1.811310 0.000000 9 C 3.136671 4.058189 3.460052 0.000000 10 C 2.678277 3.512050 2.807970 1.406731 0.000000 11 H 4.057310 5.046500 4.204406 1.089863 2.150637 12 H 3.460753 4.207564 4.059359 1.088409 2.145260 13 H 3.203531 4.074718 2.946029 2.144122 1.090453 14 C 1.974905 2.449083 2.381892 2.436511 1.406928 15 H 2.449982 2.650496 2.565599 3.412136 2.150072 16 H 2.379715 2.561896 3.127332 2.740643 2.145275 11 12 13 14 15 11 H 0.000000 12 H 1.812233 0.000000 13 H 2.460850 3.085207 0.000000 14 C 3.412709 2.739750 2.143881 0.000000 15 H 4.291794 3.797148 2.459479 1.089701 0.000000 16 H 3.798193 2.595666 3.084580 1.088114 1.811159 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 -0.955535 -1.218652 0.252197 2 6 0 -1.432205 0.000732 -0.262431 3 1 0 -1.313754 -2.145803 -0.194836 4 1 0 -0.816301 -1.300087 1.328621 5 1 0 -1.825191 0.003402 -1.279605 6 6 0 -0.953717 1.217364 0.257605 7 1 0 -1.312336 2.146102 -0.185399 8 1 0 -0.817644 1.293773 1.334357 9 6 0 0.955670 -1.218515 -0.251748 10 6 0 1.432560 0.001291 0.261617 11 1 0 1.315946 -2.145142 0.194754 12 1 0 0.814280 -1.300041 -1.327850 13 1 0 1.830565 0.004288 1.276836 14 6 0 0.952939 1.217989 -0.257090 15 1 0 1.312048 2.146641 0.185736 16 1 0 0.814121 1.295619 -1.333516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5164154 4.0532849 2.4540887 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 230.4738423351 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= 4.41D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000018 -0.000372 -0.001664 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556917410 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000035634 -0.000255793 0.000049587 2 6 0.000320498 -0.000168932 -0.000461478 3 1 -0.000087652 0.000033514 0.000024786 4 1 0.000027597 0.000084825 -0.000203447 5 1 0.000020819 -0.000015883 0.000146807 6 6 -0.000073417 0.000524531 0.000706058 7 1 -0.000038238 0.000081913 -0.000084281 8 1 -0.000119050 -0.000384531 0.000119418 9 6 -0.000068112 0.000315063 -0.000037042 10 6 0.000335393 -0.000030599 0.000566714 11 1 -0.000081964 0.000019784 -0.000069146 12 1 0.000060641 -0.000112167 0.000256576 13 1 0.000030201 0.000041742 -0.000266587 14 6 -0.000277391 -0.000318415 -0.000766078 15 1 -0.000037560 -0.000094581 0.000077700 16 1 0.000023869 0.000279529 -0.000059586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766078 RMS 0.000251513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444578 RMS 0.000102782 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03178 0.00832 0.01084 0.01173 0.01311 Eigenvalues --- 0.01331 0.01677 0.01930 0.02475 0.02675 Eigenvalues --- 0.02818 0.02889 0.03188 0.03267 0.03822 Eigenvalues --- 0.04519 0.04909 0.06154 0.06557 0.06615 Eigenvalues --- 0.06909 0.08404 0.08682 0.08824 0.11508 Eigenvalues --- 0.11884 0.13144 0.13591 0.27558 0.30864 Eigenvalues --- 0.32304 0.35956 0.36834 0.37548 0.38117 Eigenvalues --- 0.39181 0.39239 0.39322 0.39364 0.41230 Eigenvalues --- 0.47685 0.51542 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 0.46239 -0.20641 -0.18802 0.18558 -0.18253 A18 A17 A8 A23 D41 1 -0.17457 0.17295 -0.17148 -0.17053 -0.16470 RFO step: Lambda0=2.183047042D-07 Lambda=-1.79475526D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248491 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65838 -0.00010 0.00000 0.00067 0.00067 2.65905 R2 2.05951 -0.00007 0.00000 -0.00013 -0.00013 2.05939 R3 2.05686 -0.00009 0.00000 -0.00006 -0.00006 2.05679 R4 3.73510 -0.00006 0.00000 -0.00528 -0.00528 3.72982 R5 4.48603 0.00014 0.00000 0.00245 0.00244 4.48847 R6 2.06066 0.00001 0.00000 0.00011 0.00011 2.06077 R7 2.65880 0.00020 0.00000 0.00020 0.00020 2.65900 R8 4.48948 0.00011 0.00000 0.00017 0.00017 4.48965 R9 2.05921 0.00009 0.00000 0.00028 0.00028 2.05949 R10 2.05603 0.00044 0.00000 0.00125 0.00125 2.05728 R11 4.49701 -0.00023 0.00000 -0.00411 -0.00411 4.49290 R12 4.50112 -0.00027 0.00000 -0.00889 -0.00889 4.49223 R13 2.65834 -0.00006 0.00000 0.00056 0.00056 2.65890 R14 2.05954 -0.00008 0.00000 -0.00015 -0.00015 2.05939 R15 2.05679 -0.00008 0.00000 -0.00003 -0.00002 2.05677 R16 2.06066 0.00000 0.00000 0.00009 0.00009 2.06075 R17 2.65871 0.00021 0.00000 0.00008 0.00008 2.65879 R18 2.05924 0.00008 0.00000 0.00021 0.00021 2.05945 R19 2.05624 0.00037 0.00000 0.00137 0.00137 2.05761 A1 2.06687 -0.00008 0.00000 -0.00231 -0.00230 2.06457 A2 2.06007 0.00000 0.00000 0.00033 0.00033 2.06040 A3 1.80731 -0.00004 0.00000 0.00140 0.00140 1.80870 A4 1.60965 -0.00002 0.00000 0.00274 0.00274 1.61239 A5 1.96497 0.00001 0.00000 0.00013 0.00012 1.96509 A6 1.78575 0.00001 0.00000 -0.00126 -0.00125 1.78450 A7 1.51363 0.00001 0.00000 -0.00287 -0.00287 1.51076 A8 2.16555 0.00008 0.00000 0.00194 0.00193 2.16748 A9 2.05497 -0.00007 0.00000 -0.00158 -0.00158 2.05339 A10 2.09335 0.00012 0.00000 0.00191 0.00191 2.09525 A11 2.05468 -0.00008 0.00000 -0.00198 -0.00198 2.05269 A12 2.06554 0.00005 0.00000 -0.00148 -0.00149 2.06406 A13 2.05901 -0.00014 0.00000 0.00049 0.00050 2.05951 A14 1.60475 0.00009 0.00000 0.00381 0.00381 1.60856 A15 1.96453 0.00006 0.00000 -0.00061 -0.00061 1.96392 A16 1.51540 0.00000 0.00000 0.00140 0.00141 1.51681 A17 2.17303 -0.00002 0.00000 -0.00324 -0.00325 2.16978 A18 0.96368 -0.00001 0.00000 0.00216 0.00216 0.96584 A19 1.80783 -0.00004 0.00000 0.00117 0.00117 1.80899 A20 1.78762 -0.00004 0.00000 -0.00268 -0.00268 1.78494 A21 1.61067 -0.00005 0.00000 0.00211 0.00210 1.61278 A22 1.51561 -0.00002 0.00000 -0.00425 -0.00425 1.51136 A23 2.16305 0.00010 0.00000 0.00359 0.00358 2.16662 A24 2.06652 -0.00006 0.00000 -0.00194 -0.00194 2.06458 A25 2.05986 0.00006 0.00000 0.00059 0.00059 2.06045 A26 1.96526 -0.00004 0.00000 -0.00027 -0.00028 1.96498 A27 2.05542 -0.00007 0.00000 -0.00180 -0.00181 2.05361 A28 2.09413 0.00008 0.00000 0.00080 0.00080 2.09492 A29 2.05476 -0.00005 0.00000 -0.00176 -0.00177 2.05300 A30 1.60539 0.00008 0.00000 0.00355 0.00355 1.60895 A31 1.51711 -0.00004 0.00000 -0.00050 -0.00050 1.51661 A32 2.16985 0.00005 0.00000 0.00023 0.00023 2.17008 A33 2.06555 0.00005 0.00000 -0.00126 -0.00126 2.06429 A34 2.05998 -0.00017 0.00000 -0.00114 -0.00114 2.05884 A35 1.96411 0.00008 0.00000 0.00001 0.00000 1.96412 A36 0.96550 -0.00003 0.00000 0.00008 0.00007 0.96557 D1 -0.38789 -0.00002 0.00000 0.00107 0.00107 -0.38681 D2 -3.10076 0.00007 0.00000 0.00575 0.00576 -3.09500 D3 -2.85801 0.00007 0.00000 0.00386 0.00386 -2.85415 D4 0.71231 0.00015 0.00000 0.00854 0.00854 0.72085 D5 1.57263 -0.00006 0.00000 -0.00063 -0.00063 1.57200 D6 -1.14024 0.00002 0.00000 0.00405 0.00405 -1.13619 D7 1.13892 -0.00002 0.00000 -0.00075 -0.00075 1.13818 D8 -1.57395 0.00007 0.00000 0.00393 0.00393 -1.57001 D9 0.93877 0.00012 0.00000 -0.00050 -0.00050 0.93828 D10 3.09709 0.00003 0.00000 -0.00333 -0.00333 3.09376 D11 3.09645 0.00003 0.00000 -0.00301 -0.00301 3.09343 D12 -1.02842 -0.00007 0.00000 -0.00585 -0.00585 -1.03427 D13 3.10208 0.00002 0.00000 -0.00118 -0.00118 3.10090 D14 -0.71547 -0.00001 0.00000 -0.00384 -0.00384 -0.71931 D15 1.57592 -0.00004 0.00000 -0.00481 -0.00481 1.57111 D16 0.38914 0.00010 0.00000 0.00340 0.00340 0.39254 D17 2.85478 0.00008 0.00000 0.00074 0.00074 2.85552 D18 -1.13702 0.00005 0.00000 -0.00023 -0.00023 -1.13725 D19 1.91670 -0.00004 0.00000 0.00072 0.00072 1.91742 D20 -1.86371 -0.00006 0.00000 -0.00215 -0.00216 -1.86586 D21 -0.07845 -0.00002 0.00000 -0.00261 -0.00261 -0.08106 D22 -2.03323 0.00013 0.00000 0.00335 0.00335 -2.02988 D23 2.18541 0.00008 0.00000 0.00499 0.00498 2.19040 D24 0.17218 0.00001 0.00000 0.00557 0.00557 0.17775 D25 -2.03367 0.00015 0.00000 0.00420 0.00420 -2.02947 D26 2.18498 0.00010 0.00000 0.00562 0.00562 2.19060 D27 0.17186 0.00001 0.00000 0.00591 0.00592 0.17778 D28 1.57796 -0.00012 0.00000 -0.00561 -0.00561 1.57234 D29 -1.13825 -0.00001 0.00000 0.00188 0.00188 -1.13638 D30 1.14454 -0.00006 0.00000 -0.00589 -0.00589 1.13865 D31 -1.57167 0.00005 0.00000 0.00160 0.00160 -1.57007 D32 -0.38506 -0.00001 0.00000 -0.00216 -0.00216 -0.38722 D33 -3.10127 0.00009 0.00000 0.00533 0.00533 -3.09594 D34 -2.85486 0.00006 0.00000 0.00043 0.00043 -2.85443 D35 0.71211 0.00017 0.00000 0.00792 0.00792 0.72003 D36 1.57326 0.00001 0.00000 -0.00188 -0.00188 1.57137 D37 3.10171 0.00001 0.00000 -0.00055 -0.00056 3.10115 D38 -0.71516 -0.00002 0.00000 -0.00420 -0.00420 -0.71936 D39 -1.14311 0.00013 0.00000 0.00562 0.00562 -1.13750 D40 0.38534 0.00012 0.00000 0.00695 0.00694 0.39228 D41 2.85166 0.00009 0.00000 0.00330 0.00330 2.85496 D42 -0.07817 -0.00003 0.00000 -0.00290 -0.00291 -0.08108 D43 1.91608 -0.00004 0.00000 0.00151 0.00151 1.91758 D44 -1.86356 -0.00007 0.00000 -0.00237 -0.00238 -1.86594 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.008797 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-8.875535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548305 -0.404452 -0.179472 2 6 0 -0.583007 0.422693 -0.305632 3 1 0 1.533807 0.048868 -0.283905 4 1 0 0.500986 -1.404898 -0.605503 5 1 0 -0.450416 1.491284 -0.133147 6 6 0 -1.871244 -0.112628 -0.121893 7 1 0 -2.724656 0.561928 -0.188228 8 1 0 -2.081736 -1.094153 -0.543191 9 6 0 0.529414 -0.931491 1.722501 10 6 0 -0.759986 -1.463691 1.906734 11 1 0 1.381222 -1.608474 1.783700 12 1 0 0.743546 0.048922 2.143863 13 1 0 -0.896107 -2.531923 1.734845 14 6 0 -1.888964 -0.633538 1.780964 15 1 0 -2.875426 -1.083375 1.891567 16 1 0 -1.836658 0.367366 2.206433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407107 0.000000 3 H 1.089780 2.149679 0.000000 4 H 1.088408 2.145938 1.812065 0.000000 5 H 2.143223 1.090512 2.457730 3.084826 0.000000 6 C 2.437764 1.407083 3.412727 2.744324 2.142757 7 H 3.412658 2.149379 4.290326 3.800959 2.457418 8 H 2.743190 2.145564 3.800774 2.602095 3.084449 9 C 1.973735 2.680413 2.448586 2.375820 3.205204 10 C 2.680647 2.912787 3.514004 2.811555 3.604002 11 H 2.448973 3.514135 2.654253 2.554319 4.078934 12 H 2.375196 2.810600 2.553150 3.119525 2.948005 13 H 3.205787 3.604350 4.079255 2.949455 4.458053 14 C 3.136251 2.678625 4.055210 3.464401 3.201267 15 H 4.058580 3.514414 5.045393 4.211756 4.075415 16 H 3.460678 2.808054 4.202768 4.063555 2.942531 6 7 8 9 10 6 C 0.000000 7 H 1.089834 0.000000 8 H 1.088665 1.811614 0.000000 9 C 3.136157 4.058344 3.460914 0.000000 10 C 2.678730 3.514531 2.808152 1.407029 0.000000 11 H 4.055536 5.045531 4.203692 1.089784 2.149621 12 H 3.463651 4.210730 4.063139 1.088397 2.145888 13 H 3.201775 4.075993 2.943188 2.143279 1.090502 14 C 1.972948 2.450558 2.377188 2.437364 1.406969 15 H 2.450459 2.656181 2.560880 3.412416 2.149408 16 H 2.377539 2.561405 3.123545 2.742173 2.145183 11 12 13 14 15 11 H 0.000000 12 H 1.811990 0.000000 13 H 2.457920 3.084885 0.000000 14 C 3.412422 2.743639 2.142839 0.000000 15 H 4.290270 3.800356 2.457755 1.089813 0.000000 16 H 3.799657 2.600533 3.084301 1.088839 1.811858 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 -0.954915 -1.218424 0.252593 2 6 0 -1.432949 0.001661 -0.260074 3 1 0 -1.313703 -2.143796 -0.197494 4 1 0 -0.817851 -1.302725 1.329040 5 1 0 -1.826720 0.003737 -1.277009 6 6 0 -0.951953 1.219336 0.255476 7 1 0 -1.313099 2.146521 -0.189089 8 1 0 -0.813574 1.299365 1.332340 9 6 0 0.953087 -1.219563 -0.252536 10 6 0 1.432990 -0.000344 0.260229 11 1 0 1.311086 -2.145571 0.196882 12 1 0 0.815173 -1.303338 -1.328904 13 1 0 1.827240 0.001140 1.276969 14 6 0 0.953683 1.217799 -0.255479 15 1 0 1.316087 2.144688 0.188629 16 1 0 0.815698 1.297193 -1.332617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143365 4.0568134 2.4536839 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 230.4797757883 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= 4.43D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000079 0.000471 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556925955 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.000151474 -0.000051345 0.000197862 2 6 0.000228879 0.000083571 0.000028424 3 1 0.000014183 -0.000039022 -0.000137618 4 1 0.000005032 -0.000024628 -0.000066692 5 1 0.000043050 0.000004769 0.000077406 6 6 -0.000128365 -0.000291210 0.000146050 7 1 -0.000024747 -0.000023402 0.000082766 8 1 -0.000006359 0.000060850 0.000070607 9 6 -0.000058584 0.000081265 -0.000192491 10 6 0.000214227 -0.000191609 -0.000032295 11 1 0.000033022 0.000033164 0.000104113 12 1 0.000007152 0.000014747 0.000103113 13 1 0.000042040 -0.000016729 -0.000092152 14 6 -0.000105719 0.000478437 -0.000076472 15 1 -0.000031924 0.000028144 -0.000071067 16 1 -0.000080413 -0.000147003 -0.000141554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478437 RMS 0.000126160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285576 RMS 0.000066588 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03733 0.00749 0.00985 0.01181 0.01295 Eigenvalues --- 0.01320 0.01675 0.02103 0.02448 0.02666 Eigenvalues --- 0.02829 0.02946 0.03134 0.03266 0.03828 Eigenvalues --- 0.04570 0.04827 0.06475 0.06565 0.06622 Eigenvalues --- 0.07051 0.08394 0.08670 0.08820 0.11504 Eigenvalues --- 0.11860 0.13133 0.13544 0.27574 0.30846 Eigenvalues --- 0.32259 0.35989 0.36908 0.37547 0.38118 Eigenvalues --- 0.39181 0.39239 0.39321 0.39359 0.41228 Eigenvalues --- 0.47684 0.51519 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 -0.40819 0.24743 0.21851 -0.21020 0.20614 A18 A17 D19 D43 D41 1 0.19334 -0.18702 -0.17988 -0.17399 0.16623 RFO step: Lambda0=8.009379892D-07 Lambda=-6.00932381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137423 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65905 -0.00010 0.00000 0.00053 0.00053 2.65958 R2 2.05939 0.00001 0.00000 0.00013 0.00013 2.05951 R3 2.05679 0.00001 0.00000 0.00020 0.00020 2.05700 R4 3.72982 -0.00011 0.00000 -0.00739 -0.00739 3.72243 R5 4.48847 0.00005 0.00000 0.00016 0.00016 4.48863 R6 2.06077 0.00002 0.00000 0.00003 0.00003 2.06080 R7 2.65900 0.00019 0.00000 0.00015 0.00015 2.65915 R8 4.48965 0.00002 0.00000 -0.00104 -0.00104 4.48861 R9 2.05949 0.00000 0.00000 0.00003 0.00003 2.05951 R10 2.05728 -0.00010 0.00000 -0.00024 -0.00024 2.05704 R11 4.49290 -0.00018 0.00000 -0.00122 -0.00122 4.49168 R12 4.49223 -0.00014 0.00000 -0.00141 -0.00141 4.49083 R13 2.65890 -0.00006 0.00000 0.00071 0.00071 2.65961 R14 2.05939 0.00001 0.00000 0.00011 0.00011 2.05951 R15 2.05677 0.00001 0.00000 0.00036 0.00036 2.05713 R16 2.06075 0.00002 0.00000 0.00007 0.00007 2.06082 R17 2.65879 0.00029 0.00000 0.00047 0.00047 2.65926 R18 2.05945 0.00001 0.00000 0.00008 0.00008 2.05953 R19 2.05761 -0.00018 0.00000 -0.00048 -0.00048 2.05713 A1 2.06457 -0.00001 0.00000 -0.00101 -0.00101 2.06356 A2 2.06040 0.00000 0.00000 -0.00074 -0.00075 2.05966 A3 1.80870 -0.00002 0.00000 0.00053 0.00053 1.80923 A4 1.61239 -0.00003 0.00000 0.00030 0.00030 1.61269 A5 1.96509 -0.00004 0.00000 -0.00141 -0.00141 1.96368 A6 1.78450 0.00004 0.00000 0.00129 0.00129 1.78579 A7 1.51076 0.00005 0.00000 0.00142 0.00142 1.51218 A8 2.16748 0.00006 0.00000 0.00302 0.00302 2.17050 A9 2.05339 -0.00004 0.00000 -0.00040 -0.00040 2.05300 A10 2.09525 -0.00001 0.00000 -0.00069 -0.00069 2.09457 A11 2.05269 0.00005 0.00000 0.00037 0.00037 2.05306 A12 2.06406 0.00003 0.00000 -0.00006 -0.00006 2.06400 A13 2.05951 -0.00003 0.00000 0.00012 0.00012 2.05963 A14 1.60856 -0.00002 0.00000 0.00125 0.00125 1.60980 A15 1.96392 -0.00001 0.00000 -0.00035 -0.00035 1.96358 A16 1.51681 -0.00009 0.00000 -0.00210 -0.00210 1.51471 A17 2.16978 0.00011 0.00000 0.00104 0.00104 2.17082 A18 0.96584 -0.00013 0.00000 -0.00136 -0.00136 0.96448 A19 1.80899 -0.00006 0.00000 0.00011 0.00011 1.80910 A20 1.78494 0.00004 0.00000 0.00097 0.00097 1.78591 A21 1.61278 -0.00006 0.00000 -0.00011 -0.00011 1.61267 A22 1.51136 0.00004 0.00000 0.00094 0.00094 1.51230 A23 2.16662 0.00008 0.00000 0.00381 0.00381 2.17043 A24 2.06458 0.00000 0.00000 -0.00088 -0.00088 2.06370 A25 2.06045 -0.00001 0.00000 -0.00092 -0.00093 2.05952 A26 1.96498 -0.00003 0.00000 -0.00127 -0.00128 1.96370 A27 2.05361 -0.00005 0.00000 -0.00067 -0.00067 2.05294 A28 2.09492 0.00001 0.00000 -0.00033 -0.00033 2.09459 A29 2.05300 0.00005 0.00000 -0.00013 -0.00013 2.05286 A30 1.60895 -0.00007 0.00000 -0.00005 -0.00005 1.60889 A31 1.51661 -0.00007 0.00000 -0.00205 -0.00205 1.51456 A32 2.17008 0.00013 0.00000 0.00132 0.00132 2.17140 A33 2.06429 0.00002 0.00000 -0.00033 -0.00033 2.06396 A34 2.05884 0.00002 0.00000 0.00132 0.00132 2.06016 A35 1.96412 -0.00003 0.00000 -0.00075 -0.00075 1.96336 A36 0.96557 -0.00011 0.00000 -0.00146 -0.00146 0.96411 D1 -0.38681 -0.00006 0.00000 -0.00323 -0.00323 -0.39004 D2 -3.09500 -0.00009 0.00000 -0.00154 -0.00154 -3.09654 D3 -2.85415 0.00003 0.00000 0.00212 0.00212 -2.85202 D4 0.72085 0.00001 0.00000 0.00382 0.00382 0.72467 D5 1.57200 -0.00003 0.00000 -0.00177 -0.00177 1.57023 D6 -1.13619 -0.00006 0.00000 -0.00007 -0.00007 -1.13626 D7 1.13818 -0.00002 0.00000 -0.00148 -0.00148 1.13670 D8 -1.57001 -0.00005 0.00000 0.00022 0.00022 -1.56980 D9 0.93828 0.00003 0.00000 0.00109 0.00109 0.93937 D10 3.09376 0.00003 0.00000 0.00057 0.00057 3.09434 D11 3.09343 0.00002 0.00000 0.00075 0.00075 3.09418 D12 -1.03427 0.00002 0.00000 0.00023 0.00023 -1.03404 D13 3.10090 -0.00001 0.00000 -0.00207 -0.00207 3.09883 D14 -0.71931 -0.00001 0.00000 -0.00263 -0.00263 -0.72194 D15 1.57111 0.00010 0.00000 -0.00035 -0.00035 1.57076 D16 0.39254 -0.00001 0.00000 -0.00019 -0.00019 0.39235 D17 2.85552 -0.00002 0.00000 -0.00075 -0.00075 2.85477 D18 -1.13725 0.00009 0.00000 0.00153 0.00153 -1.13572 D19 1.91742 0.00004 0.00000 0.00137 0.00137 1.91879 D20 -1.86586 0.00005 0.00000 0.00093 0.00093 -1.86493 D21 -0.08106 0.00000 0.00000 -0.00157 -0.00157 -0.08263 D22 -2.02988 0.00001 0.00000 0.00163 0.00163 -2.02825 D23 2.19040 -0.00002 0.00000 0.00177 0.00177 2.19216 D24 0.17775 0.00002 0.00000 0.00346 0.00346 0.18121 D25 -2.02947 -0.00001 0.00000 0.00105 0.00105 -2.02841 D26 2.19060 -0.00003 0.00000 0.00141 0.00141 2.19200 D27 0.17778 0.00002 0.00000 0.00349 0.00349 0.18127 D28 1.57234 -0.00003 0.00000 -0.00365 -0.00365 1.56869 D29 -1.13638 -0.00005 0.00000 -0.00079 -0.00079 -1.13717 D30 1.13865 -0.00003 0.00000 -0.00350 -0.00349 1.13515 D31 -1.57007 -0.00004 0.00000 -0.00064 -0.00064 -1.57071 D32 -0.38722 -0.00004 0.00000 -0.00449 -0.00449 -0.39171 D33 -3.09594 -0.00006 0.00000 -0.00163 -0.00163 -3.09757 D34 -2.85443 0.00002 0.00000 0.00069 0.00069 -2.85374 D35 0.72003 0.00001 0.00000 0.00355 0.00355 0.72358 D36 1.57137 0.00010 0.00000 -0.00004 -0.00004 1.57134 D37 3.10115 -0.00002 0.00000 -0.00240 -0.00239 3.09875 D38 -0.71936 -0.00002 0.00000 -0.00232 -0.00232 -0.72168 D39 -1.13750 0.00011 0.00000 0.00295 0.00295 -1.13454 D40 0.39228 -0.00002 0.00000 0.00059 0.00059 0.39287 D41 2.85496 -0.00001 0.00000 0.00066 0.00066 2.85563 D42 -0.08108 -0.00001 0.00000 -0.00160 -0.00160 -0.08268 D43 1.91758 0.00001 0.00000 0.00082 0.00082 1.91840 D44 -1.86594 0.00004 0.00000 0.00098 0.00099 -1.86495 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-2.604723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548159 -0.406036 -0.177804 2 6 0 -0.582832 0.421835 -0.305183 3 1 0 1.533521 0.047252 -0.284385 4 1 0 0.500770 -1.405681 -0.605976 5 1 0 -0.449479 1.490308 -0.132438 6 6 0 -1.871117 -0.113309 -0.120654 7 1 0 -2.724389 0.561554 -0.185869 8 1 0 -2.082471 -1.094175 -0.542723 9 6 0 0.529750 -0.929942 1.720985 10 6 0 -0.759670 -1.462775 1.906117 11 1 0 1.381441 -1.607024 1.783765 12 1 0 0.743777 0.049489 2.145167 13 1 0 -0.895289 -2.530731 1.731915 14 6 0 -1.889001 -0.632666 1.780434 15 1 0 -2.875307 -1.083334 1.889443 16 1 0 -1.838781 0.367673 2.206842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407387 0.000000 3 H 1.089848 2.149349 0.000000 4 H 1.088516 2.145807 1.811356 0.000000 5 H 2.143236 1.090531 2.457191 3.084471 0.000000 6 C 2.437591 1.407162 3.412352 2.744378 2.143077 7 H 3.412605 2.149424 4.289990 3.801073 2.457774 8 H 2.743523 2.145607 3.800657 2.602724 3.084566 9 C 1.969827 2.677778 2.446216 2.375272 3.201824 10 C 2.677656 2.910820 3.512436 2.811152 3.601753 11 H 2.446320 3.512598 2.652735 2.554796 4.076465 12 H 2.375281 2.811182 2.554686 3.121755 2.947423 13 H 3.200765 3.600701 4.075608 2.946260 4.454584 14 C 3.134614 2.677283 4.054556 3.464608 3.199737 15 H 4.056151 3.512457 5.043959 4.210572 4.073853 16 H 3.461596 2.809022 4.204914 4.065738 2.943247 6 7 8 9 10 6 C 0.000000 7 H 1.089847 0.000000 8 H 1.088537 1.811310 0.000000 9 C 3.134116 4.055869 3.460498 0.000000 10 C 2.676598 3.512042 2.807577 1.407404 0.000000 11 H 4.054273 5.043812 4.204076 1.089844 2.149450 12 H 3.463829 4.210002 4.064529 1.088587 2.145795 13 H 3.198153 4.072559 2.940591 2.143218 1.090537 14 C 1.970834 2.447526 2.376443 2.437676 1.407220 15 H 2.447414 2.652424 2.558151 3.412670 2.149459 16 H 2.376894 2.558702 3.123538 2.744048 2.146033 11 12 13 14 15 11 H 0.000000 12 H 1.811425 0.000000 13 H 2.457525 3.084615 0.000000 14 C 3.412504 2.744064 2.143005 0.000000 15 H 4.290143 3.800848 2.457691 1.089855 0.000000 16 H 3.801086 2.602816 3.084879 1.088587 1.811228 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 -0.957521 -1.214698 0.252661 2 6 0 -1.432063 0.007027 -0.260112 3 1 0 -1.321523 -2.138536 -0.196553 4 1 0 -0.823478 -1.299519 1.329557 5 1 0 -1.825151 0.009968 -1.277330 6 6 0 -0.945991 1.222865 0.255229 7 1 0 -1.302566 2.151408 -0.190225 8 1 0 -0.808709 1.303162 1.332085 9 6 0 0.946328 -1.223297 -0.252811 10 6 0 1.431813 -0.006036 0.260381 11 1 0 1.301985 -2.150594 0.195953 12 1 0 0.811471 -1.306381 -1.329813 13 1 0 1.823485 -0.006694 1.278155 14 6 0 0.957537 1.214352 -0.255356 15 1 0 1.322364 2.139497 0.190503 16 1 0 0.821496 1.296415 -1.332287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136322 4.0644459 2.4564495 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 230.5498198160 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= 4.43D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000038 0.000071 0.001934 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556928976 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000041141 -0.000022852 0.000192958 2 6 0.000041330 0.000172280 -0.000029368 3 1 0.000021131 -0.000027844 -0.000082213 4 1 -0.000026066 -0.000062597 0.000056376 5 1 -0.000007388 -0.000007138 0.000074139 6 6 -0.000062418 0.000081000 0.000048158 7 1 -0.000017704 0.000000437 -0.000011320 8 1 0.000003670 -0.000055825 0.000089416 9 6 -0.000001301 0.000061341 -0.000174871 10 6 -0.000004770 -0.000106018 0.000066979 11 1 0.000025798 0.000017504 0.000053663 12 1 -0.000018205 0.000014102 -0.000052800 13 1 -0.000004786 0.000004298 -0.000028116 14 6 -0.000041297 -0.000083213 -0.000102327 15 1 -0.000010166 -0.000003337 0.000000876 16 1 0.000061031 0.000017862 -0.000101552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192958 RMS 0.000065997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100168 RMS 0.000030877 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03566 0.00274 0.00941 0.01174 0.01311 Eigenvalues --- 0.01438 0.01675 0.02151 0.02452 0.02652 Eigenvalues --- 0.02823 0.03030 0.03178 0.03397 0.03832 Eigenvalues --- 0.04673 0.04754 0.06309 0.06558 0.06604 Eigenvalues --- 0.06884 0.08395 0.08678 0.08812 0.11485 Eigenvalues --- 0.11848 0.13130 0.13571 0.27560 0.30823 Eigenvalues --- 0.32243 0.35982 0.36928 0.37547 0.38119 Eigenvalues --- 0.39180 0.39239 0.39320 0.39358 0.41229 Eigenvalues --- 0.47684 0.51480 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 -0.43437 0.24282 0.21805 -0.19457 0.19083 A18 A17 D19 D41 D43 1 0.17992 -0.17535 -0.16809 0.16767 -0.16386 RFO step: Lambda0=9.797583980D-08 Lambda=-6.26441241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395303 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65958 0.00009 0.00000 0.00124 0.00124 2.66082 R2 2.05951 0.00002 0.00000 0.00024 0.00024 2.05976 R3 2.05700 0.00006 0.00000 0.00028 0.00028 2.05728 R4 3.72243 -0.00006 0.00000 -0.00783 -0.00784 3.71459 R5 4.48863 -0.00006 0.00000 -0.00480 -0.00480 4.48383 R6 2.06080 0.00000 0.00000 -0.00003 -0.00003 2.06077 R7 2.65915 0.00007 0.00000 0.00121 0.00120 2.66035 R8 4.48861 -0.00005 0.00000 -0.00755 -0.00755 4.48106 R9 2.05951 0.00001 0.00000 0.00023 0.00023 2.05974 R10 2.05704 0.00008 0.00000 0.00010 0.00010 2.05713 R11 4.49168 -0.00010 0.00000 -0.00977 -0.00976 4.48191 R12 4.49083 -0.00008 0.00000 -0.01340 -0.01340 4.47742 R13 2.65961 0.00005 0.00000 0.00077 0.00077 2.66038 R14 2.05951 0.00001 0.00000 0.00020 0.00020 2.05971 R15 2.05713 0.00002 0.00000 -0.00009 -0.00008 2.05705 R16 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06080 R17 2.65926 0.00001 0.00000 0.00056 0.00057 2.65983 R18 2.05953 0.00001 0.00000 0.00012 0.00012 2.05964 R19 2.05713 0.00005 0.00000 -0.00008 -0.00008 2.05705 A1 2.06356 -0.00002 0.00000 -0.00077 -0.00078 2.06278 A2 2.05966 0.00001 0.00000 -0.00040 -0.00040 2.05926 A3 1.80923 0.00000 0.00000 0.00160 0.00160 1.81083 A4 1.61269 -0.00003 0.00000 -0.00112 -0.00112 1.61157 A5 1.96368 0.00001 0.00000 -0.00097 -0.00097 1.96271 A6 1.78579 0.00003 0.00000 0.00209 0.00208 1.78787 A7 1.51218 0.00004 0.00000 0.00410 0.00410 1.51628 A8 2.17050 0.00000 0.00000 0.00049 0.00049 2.17099 A9 2.05300 0.00001 0.00000 -0.00055 -0.00056 2.05244 A10 2.09457 -0.00003 0.00000 -0.00213 -0.00215 2.09242 A11 2.05306 0.00002 0.00000 -0.00046 -0.00047 2.05259 A12 2.06400 0.00000 0.00000 -0.00123 -0.00123 2.06277 A13 2.05963 0.00002 0.00000 0.00049 0.00048 2.06011 A14 1.60980 -0.00001 0.00000 0.00530 0.00531 1.61511 A15 1.96358 -0.00001 0.00000 -0.00212 -0.00212 1.96146 A16 1.51471 0.00002 0.00000 -0.00101 -0.00101 1.51369 A17 2.17082 -0.00003 0.00000 -0.00060 -0.00061 2.17021 A18 0.96448 0.00002 0.00000 -0.00054 -0.00054 0.96393 A19 1.80910 0.00002 0.00000 0.00127 0.00127 1.81037 A20 1.78591 0.00002 0.00000 0.00207 0.00207 1.78798 A21 1.61267 -0.00002 0.00000 -0.00158 -0.00158 1.61109 A22 1.51230 0.00002 0.00000 0.00358 0.00359 1.51589 A23 2.17043 0.00001 0.00000 0.00276 0.00276 2.17319 A24 2.06370 -0.00003 0.00000 -0.00095 -0.00095 2.06275 A25 2.05952 0.00000 0.00000 -0.00107 -0.00108 2.05844 A26 1.96370 0.00001 0.00000 -0.00098 -0.00098 1.96272 A27 2.05294 0.00002 0.00000 -0.00045 -0.00047 2.05247 A28 2.09459 -0.00004 0.00000 -0.00309 -0.00310 2.09149 A29 2.05286 0.00001 0.00000 -0.00020 -0.00022 2.05264 A30 1.60889 0.00005 0.00000 0.00765 0.00766 1.61655 A31 1.51456 0.00000 0.00000 -0.00256 -0.00256 1.51200 A32 2.17140 -0.00003 0.00000 0.00220 0.00220 2.17359 A33 2.06396 0.00001 0.00000 -0.00111 -0.00112 2.06284 A34 2.06016 -0.00003 0.00000 -0.00289 -0.00291 2.05725 A35 1.96336 0.00002 0.00000 -0.00108 -0.00108 1.96228 A36 0.96411 0.00003 0.00000 -0.00214 -0.00215 0.96197 D1 -0.39004 -0.00004 0.00000 -0.00856 -0.00856 -0.39860 D2 -3.09654 -0.00003 0.00000 -0.00063 -0.00063 -3.09716 D3 -2.85202 -0.00004 0.00000 -0.00496 -0.00496 -2.85698 D4 0.72467 -0.00003 0.00000 0.00298 0.00298 0.72764 D5 1.57023 -0.00002 0.00000 -0.00527 -0.00528 1.56495 D6 -1.13626 -0.00001 0.00000 0.00266 0.00266 -1.13361 D7 1.13670 -0.00002 0.00000 -0.00452 -0.00452 1.13218 D8 -1.56980 -0.00001 0.00000 0.00341 0.00342 -1.56638 D9 0.93937 0.00007 0.00000 0.00558 0.00557 0.94494 D10 3.09434 0.00005 0.00000 0.00596 0.00596 3.10029 D11 3.09418 0.00005 0.00000 0.00630 0.00630 3.10048 D12 -1.03404 0.00004 0.00000 0.00668 0.00668 -1.02735 D13 3.09883 -0.00001 0.00000 -0.00429 -0.00430 3.09453 D14 -0.72194 0.00001 0.00000 -0.00941 -0.00941 -0.73136 D15 1.57076 -0.00002 0.00000 -0.00597 -0.00596 1.56480 D16 0.39235 0.00001 0.00000 0.00366 0.00366 0.39601 D17 2.85477 0.00002 0.00000 -0.00146 -0.00146 2.85331 D18 -1.13572 -0.00001 0.00000 0.00199 0.00199 -1.13372 D19 1.91879 -0.00002 0.00000 0.00436 0.00435 1.92314 D20 -1.86493 0.00000 0.00000 -0.00022 -0.00023 -1.86516 D21 -0.08263 0.00000 0.00000 -0.00359 -0.00360 -0.08622 D22 -2.02825 -0.00001 0.00000 0.00262 0.00262 -2.02563 D23 2.19216 -0.00002 0.00000 0.00409 0.00409 2.19626 D24 0.18121 -0.00002 0.00000 0.00761 0.00761 0.18882 D25 -2.02841 0.00000 0.00000 0.00380 0.00378 -2.02464 D26 2.19200 0.00000 0.00000 0.00528 0.00527 2.19728 D27 0.18127 -0.00002 0.00000 0.00791 0.00792 0.18919 D28 1.56869 0.00000 0.00000 -0.00640 -0.00640 1.56230 D29 -1.13717 0.00001 0.00000 0.00293 0.00293 -1.13424 D30 1.13515 -0.00001 0.00000 -0.00615 -0.00615 1.12901 D31 -1.57071 0.00000 0.00000 0.00318 0.00318 -1.56753 D32 -0.39171 -0.00002 0.00000 -0.00936 -0.00935 -0.40106 D33 -3.09757 -0.00002 0.00000 -0.00003 -0.00003 -3.09760 D34 -2.85374 -0.00001 0.00000 -0.00445 -0.00445 -2.85819 D35 0.72358 0.00000 0.00000 0.00488 0.00488 0.72846 D36 1.57134 -0.00001 0.00000 -0.00405 -0.00404 1.56729 D37 3.09875 0.00001 0.00000 -0.00287 -0.00287 3.09588 D38 -0.72168 0.00000 0.00000 -0.01098 -0.01097 -0.73265 D39 -1.13454 -0.00001 0.00000 0.00534 0.00534 -1.12920 D40 0.39287 0.00001 0.00000 0.00652 0.00652 0.39939 D41 2.85563 0.00001 0.00000 -0.00159 -0.00158 2.85404 D42 -0.08268 0.00000 0.00000 -0.00385 -0.00387 -0.08654 D43 1.91840 0.00002 0.00000 0.00680 0.00679 1.92519 D44 -1.86495 0.00001 0.00000 -0.00083 -0.00083 -1.86578 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011462 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-3.092902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547337 -0.408644 -0.176185 2 6 0 -0.581890 0.422250 -0.306744 3 1 0 1.533644 0.041848 -0.287113 4 1 0 0.497102 -1.409499 -0.601581 5 1 0 -0.446181 1.490145 -0.132371 6 6 0 -1.870902 -0.111048 -0.117165 7 1 0 -2.722689 0.566040 -0.180732 8 1 0 -2.087032 -1.090072 -0.541222 9 6 0 0.529454 -0.926936 1.719848 10 6 0 -0.758442 -1.463700 1.907302 11 1 0 1.383074 -1.601333 1.787036 12 1 0 0.739916 0.053614 2.143112 13 1 0 -0.891433 -2.531497 1.730168 14 6 0 -1.888445 -0.634944 1.775510 15 1 0 -2.874163 -1.087317 1.883378 16 1 0 -1.840271 0.363530 2.206394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408044 0.000000 3 H 1.089977 2.149553 0.000000 4 H 1.088667 2.146266 1.810999 0.000000 5 H 2.143455 1.090514 2.457889 3.085105 0.000000 6 C 2.437197 1.407799 3.412213 2.743734 2.143334 7 H 3.412199 2.149319 4.289810 3.800911 2.457396 8 H 2.745450 2.146520 3.801988 2.604501 3.084974 9 C 1.965677 2.676279 2.444347 2.371276 3.197633 10 C 2.675653 2.913756 3.512234 2.806033 3.603188 11 H 2.444422 3.512818 2.650435 2.554846 4.072779 12 H 2.372742 2.807999 2.556586 3.119775 2.940794 13 H 3.195426 3.601312 4.070937 2.936658 4.454312 14 C 3.129434 2.675916 4.052549 3.455623 3.199396 15 H 4.050809 3.511401 5.041310 4.200506 4.074511 16 H 3.460290 2.811198 4.207655 4.060993 2.946619 6 7 8 9 10 6 C 0.000000 7 H 1.089968 0.000000 8 H 1.088588 1.810171 0.000000 9 C 3.130815 4.051866 3.461943 0.000000 10 C 2.676882 3.512548 2.810697 1.407811 0.000000 11 H 4.054046 5.042510 4.209966 1.089951 2.149302 12 H 3.457215 4.201484 4.062672 1.088542 2.145443 13 H 3.198526 4.074282 2.943871 2.143279 1.090529 14 C 1.963923 2.442378 2.369351 2.436102 1.407519 15 H 2.441680 2.648978 2.549170 3.411315 2.149072 16 H 2.371727 2.553046 3.118211 2.741829 2.144429 11 12 13 14 15 11 H 0.000000 12 H 1.810881 0.000000 13 H 2.458012 3.084578 0.000000 14 C 3.411286 2.741810 2.143128 0.000000 15 H 4.289238 3.798783 2.457711 1.089916 0.000000 16 H 3.798223 2.599503 3.083547 1.088546 1.810588 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 -0.933212 -1.230226 0.255564 2 6 0 -1.433729 -0.018567 -0.258199 3 1 0 -1.284058 -2.161770 -0.188490 4 1 0 -0.793399 -1.309602 1.332293 5 1 0 -1.826346 -0.025087 -1.275563 6 6 0 -0.964725 1.206765 0.252190 7 1 0 -1.337567 2.127699 -0.196026 8 1 0 -0.830126 1.294638 1.328844 9 6 0 0.964691 -1.206019 -0.255579 10 6 0 1.433580 0.017735 0.258717 11 1 0 1.339246 -2.128341 0.188295 12 1 0 0.828796 -1.288118 -1.332480 13 1 0 1.823690 0.021472 1.277076 14 6 0 0.933101 1.229876 -0.252503 15 1 0 1.282240 2.160513 0.194634 16 1 0 0.799283 1.311216 -1.329726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177013 4.0709277 2.4591990 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 230.6468995549 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= 4.44D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000108 -0.000556 -0.008658 Ang= 0.99 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556925157 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000042498 0.000061528 -0.000190618 2 6 0.000304556 -0.000343602 0.000613406 3 1 0.000002432 -0.000051249 0.000037355 4 1 -0.000034866 0.000076039 -0.000061992 5 1 0.000005349 0.000028810 -0.000087245 6 6 -0.000336544 -0.000159275 0.000037127 7 1 0.000002630 0.000013111 -0.000010555 8 1 0.000158821 -0.000030934 -0.000112348 9 6 0.000063541 -0.000100096 0.000256660 10 6 0.000304833 -0.000013706 -0.000836926 11 1 0.000050574 0.000052594 -0.000077600 12 1 0.000015925 0.000061506 0.000013347 13 1 0.000022460 -0.000060830 0.000138016 14 6 -0.000435746 0.000313382 0.000302914 15 1 -0.000047488 0.000022224 0.000025843 16 1 -0.000033978 0.000130499 -0.000047385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836926 RMS 0.000211514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440600 RMS 0.000097588 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03704 0.00279 0.00940 0.01155 0.01311 Eigenvalues --- 0.01541 0.01676 0.02178 0.02405 0.02653 Eigenvalues --- 0.02817 0.03000 0.03054 0.03266 0.03793 Eigenvalues --- 0.04652 0.04732 0.06393 0.06549 0.06662 Eigenvalues --- 0.06947 0.08388 0.08666 0.08805 0.11429 Eigenvalues --- 0.11804 0.13122 0.13621 0.27558 0.30815 Eigenvalues --- 0.32236 0.35998 0.36919 0.37547 0.38119 Eigenvalues --- 0.39180 0.39239 0.39318 0.39358 0.41232 Eigenvalues --- 0.47682 0.51448 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 0.38906 -0.26067 -0.23060 0.20918 -0.20671 A18 A17 D19 D43 D41 1 -0.19356 0.18641 0.18284 0.17265 -0.17117 RFO step: Lambda0=6.563688868D-07 Lambda=-1.16082606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186411 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 -0.00022 0.00000 -0.00066 -0.00066 2.66015 R2 2.05976 -0.00002 0.00000 -0.00012 -0.00012 2.05964 R3 2.05728 -0.00007 0.00000 -0.00012 -0.00012 2.05717 R4 3.71459 -0.00015 0.00000 0.00002 0.00002 3.71461 R5 4.48383 0.00001 0.00000 0.00088 0.00088 4.48471 R6 2.06077 0.00001 0.00000 0.00004 0.00004 2.06081 R7 2.66035 0.00018 0.00000 -0.00040 -0.00040 2.65995 R8 4.48106 0.00001 0.00000 0.00316 0.00316 4.48423 R9 2.05974 0.00001 0.00000 -0.00010 -0.00010 2.05964 R10 2.05713 -0.00005 0.00000 0.00005 0.00004 2.05718 R11 4.48191 -0.00005 0.00000 0.00216 0.00216 4.48408 R12 4.47742 0.00000 0.00000 0.00597 0.00597 4.48340 R13 2.66038 0.00000 0.00000 -0.00012 -0.00012 2.66026 R14 2.05971 0.00000 0.00000 -0.00006 -0.00006 2.05965 R15 2.05705 0.00002 0.00000 0.00020 0.00020 2.05725 R16 2.06080 0.00003 0.00000 0.00004 0.00004 2.06084 R17 2.65983 0.00044 0.00000 0.00027 0.00027 2.66010 R18 2.05964 0.00004 0.00000 0.00002 0.00002 2.05967 R19 2.05705 0.00000 0.00000 0.00013 0.00013 2.05719 A1 2.06278 0.00010 0.00000 0.00065 0.00065 2.06343 A2 2.05926 -0.00009 0.00000 -0.00063 -0.00063 2.05863 A3 1.81083 -0.00008 0.00000 -0.00132 -0.00132 1.80951 A4 1.61157 -0.00003 0.00000 -0.00017 -0.00017 1.61140 A5 1.96271 -0.00002 0.00000 -0.00010 -0.00010 1.96261 A6 1.78787 -0.00002 0.00000 -0.00036 -0.00036 1.78751 A7 1.51628 -0.00003 0.00000 -0.00119 -0.00119 1.51510 A8 2.17099 0.00011 0.00000 0.00165 0.00165 2.17263 A9 2.05244 -0.00004 0.00000 0.00048 0.00048 2.05292 A10 2.09242 0.00019 0.00000 0.00129 0.00128 2.09370 A11 2.05259 -0.00009 0.00000 0.00010 0.00009 2.05269 A12 2.06277 0.00006 0.00000 0.00010 0.00010 2.06287 A13 2.06011 -0.00014 0.00000 -0.00063 -0.00064 2.05947 A14 1.61511 -0.00003 0.00000 -0.00209 -0.00208 1.61303 A15 1.96146 0.00005 0.00000 0.00094 0.00094 1.96240 A16 1.51369 -0.00009 0.00000 0.00032 0.00032 1.51401 A17 2.17021 0.00019 0.00000 0.00135 0.00135 2.17156 A18 0.96393 -0.00016 0.00000 -0.00061 -0.00061 0.96332 A19 1.81037 -0.00011 0.00000 -0.00130 -0.00130 1.80907 A20 1.78798 -0.00005 0.00000 -0.00104 -0.00104 1.78694 A21 1.61109 -0.00007 0.00000 -0.00025 -0.00025 1.61084 A22 1.51589 -0.00002 0.00000 -0.00133 -0.00133 1.51456 A23 2.17319 0.00005 0.00000 -0.00024 -0.00024 2.17295 A24 2.06275 0.00013 0.00000 0.00083 0.00083 2.06357 A25 2.05844 -0.00002 0.00000 0.00053 0.00052 2.05897 A26 1.96272 -0.00005 0.00000 -0.00010 -0.00010 1.96262 A27 2.05247 -0.00006 0.00000 0.00029 0.00029 2.05276 A28 2.09149 0.00016 0.00000 0.00244 0.00243 2.09392 A29 2.05264 -0.00004 0.00000 -0.00011 -0.00012 2.05253 A30 1.61655 -0.00022 0.00000 -0.00470 -0.00469 1.61186 A31 1.51200 0.00002 0.00000 0.00171 0.00171 1.51371 A32 2.17359 0.00012 0.00000 -0.00154 -0.00154 2.17206 A33 2.06284 0.00006 0.00000 0.00016 0.00016 2.06300 A34 2.05725 0.00005 0.00000 0.00294 0.00293 2.06018 A35 1.96228 -0.00004 0.00000 -0.00010 -0.00010 1.96218 A36 0.96197 -0.00014 0.00000 0.00106 0.00106 0.96303 D1 -0.39860 0.00007 0.00000 0.00316 0.00316 -0.39544 D2 -3.09716 -0.00006 0.00000 -0.00141 -0.00141 -3.09857 D3 -2.85698 0.00009 0.00000 0.00333 0.00333 -2.85365 D4 0.72764 -0.00004 0.00000 -0.00124 -0.00124 0.72640 D5 1.56495 0.00004 0.00000 0.00213 0.00213 1.56709 D6 -1.13361 -0.00009 0.00000 -0.00244 -0.00244 -1.13605 D7 1.13218 0.00003 0.00000 0.00174 0.00174 1.13392 D8 -1.56638 -0.00010 0.00000 -0.00283 -0.00283 -1.56921 D9 0.94494 -0.00012 0.00000 -0.00210 -0.00210 0.94284 D10 3.10029 -0.00005 0.00000 -0.00219 -0.00219 3.09811 D11 3.10048 -0.00005 0.00000 -0.00210 -0.00210 3.09838 D12 -1.02735 0.00003 0.00000 -0.00219 -0.00219 -1.02954 D13 3.09453 0.00012 0.00000 0.00357 0.00358 3.09811 D14 -0.73136 0.00010 0.00000 0.00454 0.00454 -0.72681 D15 1.56480 0.00024 0.00000 0.00433 0.00433 1.56913 D16 0.39601 -0.00002 0.00000 -0.00109 -0.00109 0.39492 D17 2.85331 -0.00004 0.00000 -0.00013 -0.00013 2.85318 D18 -1.13372 0.00009 0.00000 -0.00034 -0.00034 -1.13406 D19 1.92314 -0.00001 0.00000 -0.00182 -0.00182 1.92132 D20 -1.86516 -0.00002 0.00000 -0.00118 -0.00118 -1.86634 D21 -0.08622 0.00001 0.00000 0.00075 0.00075 -0.08548 D22 -2.02563 0.00009 0.00000 0.00030 0.00031 -2.02533 D23 2.19626 0.00003 0.00000 0.00011 0.00011 2.19637 D24 0.18882 -0.00001 0.00000 -0.00163 -0.00163 0.18719 D25 -2.02464 0.00005 0.00000 -0.00082 -0.00083 -2.02546 D26 2.19728 -0.00002 0.00000 -0.00121 -0.00122 2.19606 D27 0.18919 -0.00002 0.00000 -0.00195 -0.00195 0.18724 D28 1.56230 0.00003 0.00000 0.00337 0.00337 1.56567 D29 -1.13424 -0.00011 0.00000 -0.00293 -0.00293 -1.13717 D30 1.12901 0.00005 0.00000 0.00351 0.00351 1.13252 D31 -1.56753 -0.00009 0.00000 -0.00279 -0.00279 -1.57032 D32 -0.40106 0.00010 0.00000 0.00514 0.00514 -0.39592 D33 -3.09760 -0.00003 0.00000 -0.00117 -0.00117 -3.09876 D34 -2.85819 0.00004 0.00000 0.00330 0.00331 -2.85489 D35 0.72846 -0.00009 0.00000 -0.00300 -0.00300 0.72546 D36 1.56729 0.00014 0.00000 0.00264 0.00264 1.56993 D37 3.09588 0.00005 0.00000 0.00207 0.00207 3.09795 D38 -0.73265 0.00013 0.00000 0.00651 0.00652 -0.72613 D39 -1.12920 0.00001 0.00000 -0.00377 -0.00376 -1.13296 D40 0.39939 -0.00008 0.00000 -0.00433 -0.00433 0.39506 D41 2.85404 0.00000 0.00000 0.00011 0.00011 2.85416 D42 -0.08654 0.00001 0.00000 0.00102 0.00102 -0.08552 D43 1.92519 -0.00017 0.00000 -0.00452 -0.00453 1.92066 D44 -1.86578 -0.00006 0.00000 -0.00032 -0.00032 -1.86610 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006126 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-5.475276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547905 -0.408204 -0.176122 2 6 0 -0.582014 0.421486 -0.304568 3 1 0 1.533917 0.042991 -0.286190 4 1 0 0.498119 -1.407951 -0.604011 5 1 0 -0.447341 1.489657 -0.130963 6 6 0 -1.870989 -0.112356 -0.117869 7 1 0 -2.722991 0.564193 -0.183334 8 1 0 -2.084773 -1.091957 -0.541841 9 6 0 0.530027 -0.927660 1.719606 10 6 0 -0.758824 -1.462533 1.905418 11 1 0 1.382929 -1.603094 1.784942 12 1 0 0.742245 0.052193 2.143874 13 1 0 -0.892983 -2.530527 1.730225 14 6 0 -1.889360 -0.633613 1.777759 15 1 0 -2.874858 -1.086258 1.886620 16 1 0 -1.841931 0.366071 2.206089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407693 0.000000 3 H 1.089914 2.149595 0.000000 4 H 1.088605 2.145505 1.810834 0.000000 5 H 2.143463 1.090535 2.458114 3.084445 0.000000 6 C 2.437615 1.407587 3.412601 2.743642 2.143220 7 H 3.412385 2.149150 4.289930 3.800247 2.457195 8 H 2.744497 2.145948 3.801102 2.602892 3.084597 9 C 1.965690 2.674716 2.444008 2.372950 3.197385 10 C 2.674315 2.909438 3.510899 2.807155 3.599903 11 H 2.443521 3.510837 2.649902 2.555008 4.072553 12 H 2.373208 2.808008 2.555786 3.121297 2.942160 13 H 3.196024 3.598814 4.071703 2.940068 4.452471 14 C 3.131888 2.675533 4.054197 3.460128 3.198581 15 H 4.053390 3.511657 5.043174 4.205199 4.074165 16 H 3.462044 2.809602 4.208585 4.064437 2.944340 6 7 8 9 10 6 C 0.000000 7 H 1.089914 0.000000 8 H 1.088611 1.810714 0.000000 9 C 3.131439 4.053261 3.460970 0.000000 10 C 2.674618 3.511190 2.807944 1.407747 0.000000 11 H 4.053514 5.042799 4.207153 1.089919 2.149739 12 H 3.459993 4.205461 4.063764 1.088647 2.145802 13 H 3.196795 4.072828 2.941451 2.143420 1.090550 14 C 1.966076 2.444497 2.372512 2.437884 1.407664 15 H 2.444221 2.651747 2.553760 3.412666 2.149311 16 H 2.372871 2.554380 3.120246 2.745285 2.146466 11 12 13 14 15 11 H 0.000000 12 H 1.810879 0.000000 13 H 2.458231 3.084723 0.000000 14 C 3.412891 2.744033 2.143200 0.000000 15 H 4.290246 3.800748 2.457275 1.089929 0.000000 16 H 3.801933 2.603912 3.085000 1.088616 1.810596 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 -0.954919 -1.214462 0.254300 2 6 0 -1.431560 0.006412 -0.259394 3 1 0 -1.321209 -2.139266 -0.191212 4 1 0 -0.819886 -1.296887 1.331349 5 1 0 -1.824371 0.008015 -1.276725 6 6 0 -0.943885 1.223128 0.253515 7 1 0 -1.301773 2.150619 -0.193237 8 1 0 -0.808175 1.305979 1.330452 9 6 0 0.943747 -1.223222 -0.254546 10 6 0 1.431170 -0.006775 0.259678 11 1 0 1.300924 -2.151472 0.191211 12 1 0 0.808238 -1.304484 -1.331666 13 1 0 1.822498 -0.008897 1.277597 14 6 0 0.955624 1.214632 -0.253682 15 1 0 1.321576 2.138723 0.193621 16 1 0 0.821109 1.299396 -1.330624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137266 4.0739143 2.4596286 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 230.6424230296 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= 4.43D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000100 0.000295 0.008682 Ang= -1.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556930226 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 0.000001204 -0.000002110 -0.000021615 2 6 0.000023726 0.000143674 0.000041107 3 1 0.000002928 0.000010954 0.000006216 4 1 -0.000006694 -0.000039186 0.000049371 5 1 0.000011379 0.000000783 0.000005497 6 6 -0.000092428 0.000016583 -0.000121198 7 1 -0.000025652 -0.000004812 0.000027289 8 1 0.000063843 -0.000028247 0.000018891 9 6 -0.000038522 0.000005045 -0.000039105 10 6 -0.000001728 -0.000051462 0.000065379 11 1 -0.000018743 -0.000016198 0.000010704 12 1 -0.000032220 0.000008521 -0.000044451 13 1 0.000008674 0.000004466 0.000027960 14 6 -0.000022301 -0.000040680 0.000011333 15 1 -0.000002527 -0.000005592 -0.000025289 16 1 0.000129060 -0.000001739 -0.000012088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143674 RMS 0.000043850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064575 RMS 0.000026768 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03522 0.00271 0.00933 0.01205 0.01310 Eigenvalues --- 0.01599 0.01673 0.02280 0.02584 0.02721 Eigenvalues --- 0.02834 0.02995 0.03130 0.03285 0.03763 Eigenvalues --- 0.04723 0.04866 0.06397 0.06552 0.06779 Eigenvalues --- 0.07031 0.08395 0.08760 0.08888 0.11471 Eigenvalues --- 0.11833 0.13125 0.14344 0.27556 0.30816 Eigenvalues --- 0.32282 0.36013 0.36976 0.37568 0.38119 Eigenvalues --- 0.39180 0.39239 0.39319 0.39359 0.41402 Eigenvalues --- 0.47684 0.51513 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 0.40828 -0.27815 -0.24014 0.19723 -0.19398 A18 D19 D43 D41 A17 1 -0.17741 0.17709 0.17639 -0.17109 0.16929 RFO step: Lambda0=4.505712890D-08 Lambda=-2.43752377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202654 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 0.00003 0.00000 -0.00055 -0.00055 2.65961 R2 2.05964 0.00001 0.00000 -0.00008 -0.00008 2.05955 R3 2.05717 0.00004 0.00000 -0.00003 -0.00003 2.05713 R4 3.71461 0.00002 0.00000 0.00860 0.00860 3.72322 R5 4.48471 -0.00004 0.00000 0.00265 0.00265 4.48737 R6 2.06081 0.00000 0.00000 -0.00005 -0.00005 2.06076 R7 2.65995 0.00004 0.00000 -0.00022 -0.00022 2.65973 R8 4.48423 -0.00002 0.00000 0.00355 0.00356 4.48778 R9 2.05964 0.00002 0.00000 -0.00007 -0.00007 2.05957 R10 2.05718 0.00002 0.00000 -0.00009 -0.00009 2.05709 R11 4.48408 0.00000 0.00000 0.00345 0.00345 4.48753 R12 4.48340 0.00002 0.00000 0.00453 0.00453 4.48793 R13 2.66026 -0.00005 0.00000 -0.00091 -0.00091 2.65934 R14 2.05965 0.00000 0.00000 -0.00012 -0.00012 2.05953 R15 2.05725 0.00001 0.00000 -0.00022 -0.00022 2.05703 R16 2.06084 -0.00001 0.00000 -0.00011 -0.00011 2.06073 R17 2.66010 -0.00005 0.00000 -0.00066 -0.00066 2.65944 R18 2.05967 0.00000 0.00000 -0.00015 -0.00015 2.05952 R19 2.05719 0.00002 0.00000 -0.00016 -0.00015 2.05703 A1 2.06343 -0.00003 0.00000 0.00037 0.00037 2.06380 A2 2.05863 0.00003 0.00000 0.00121 0.00121 2.05983 A3 1.80951 0.00001 0.00000 -0.00063 -0.00064 1.80887 A4 1.61140 -0.00003 0.00000 -0.00021 -0.00021 1.61119 A5 1.96261 0.00002 0.00000 0.00125 0.00125 1.96385 A6 1.78751 0.00000 0.00000 -0.00135 -0.00135 1.78616 A7 1.51510 0.00001 0.00000 -0.00159 -0.00159 1.51351 A8 2.17263 -0.00002 0.00000 -0.00264 -0.00264 2.16999 A9 2.05292 0.00001 0.00000 0.00038 0.00038 2.05330 A10 2.09370 -0.00005 0.00000 -0.00002 -0.00003 2.09368 A11 2.05269 0.00004 0.00000 0.00083 0.00083 2.05352 A12 2.06287 0.00000 0.00000 0.00131 0.00131 2.06418 A13 2.05947 0.00004 0.00000 -0.00007 -0.00007 2.05940 A14 1.61303 -0.00004 0.00000 -0.00338 -0.00338 1.60965 A15 1.96240 0.00000 0.00000 0.00094 0.00094 1.96334 A16 1.51401 0.00002 0.00000 0.00110 0.00111 1.51512 A17 2.17156 -0.00002 0.00000 -0.00044 -0.00045 2.17111 A18 0.96332 0.00003 0.00000 0.00110 0.00109 0.96442 A19 1.80907 0.00005 0.00000 -0.00011 -0.00012 1.80896 A20 1.78694 0.00001 0.00000 -0.00028 -0.00028 1.78665 A21 1.61084 0.00002 0.00000 0.00062 0.00062 1.61146 A22 1.51456 0.00001 0.00000 -0.00066 -0.00066 1.51390 A23 2.17295 -0.00002 0.00000 -0.00320 -0.00320 2.16975 A24 2.06357 -0.00004 0.00000 0.00019 0.00019 2.06376 A25 2.05897 -0.00001 0.00000 0.00049 0.00049 2.05946 A26 1.96262 0.00004 0.00000 0.00141 0.00141 1.96403 A27 2.05276 0.00002 0.00000 0.00089 0.00089 2.05365 A28 2.09392 -0.00006 0.00000 -0.00040 -0.00041 2.09351 A29 2.05253 0.00004 0.00000 0.00114 0.00114 2.05367 A30 1.61186 0.00005 0.00000 -0.00153 -0.00153 1.61033 A31 1.51371 -0.00001 0.00000 0.00102 0.00102 1.51473 A32 2.17206 -0.00003 0.00000 -0.00120 -0.00121 2.17085 A33 2.06300 -0.00001 0.00000 0.00120 0.00120 2.06420 A34 2.06018 -0.00003 0.00000 -0.00142 -0.00142 2.05876 A35 1.96218 0.00003 0.00000 0.00179 0.00179 1.96397 A36 0.96303 0.00004 0.00000 0.00156 0.00156 0.96459 D1 -0.39544 0.00001 0.00000 0.00411 0.00411 -0.39133 D2 -3.09857 0.00001 0.00000 0.00096 0.00096 -3.09761 D3 -2.85365 -0.00003 0.00000 -0.00062 -0.00062 -2.85427 D4 0.72640 -0.00003 0.00000 -0.00377 -0.00377 0.72263 D5 1.56709 -0.00001 0.00000 0.00219 0.00219 1.56928 D6 -1.13605 0.00000 0.00000 -0.00095 -0.00095 -1.13700 D7 1.13392 0.00000 0.00000 0.00220 0.00220 1.13611 D8 -1.56921 0.00000 0.00000 -0.00095 -0.00095 -1.57017 D9 0.94284 0.00006 0.00000 -0.00130 -0.00130 0.94153 D10 3.09811 0.00003 0.00000 -0.00126 -0.00126 3.09684 D11 3.09838 0.00003 0.00000 -0.00174 -0.00175 3.09663 D12 -1.02954 0.00000 0.00000 -0.00170 -0.00171 -1.03125 D13 3.09811 -0.00003 0.00000 0.00101 0.00101 3.09912 D14 -0.72681 0.00001 0.00000 0.00465 0.00465 -0.72216 D15 1.56913 -0.00003 0.00000 0.00153 0.00153 1.57066 D16 0.39492 -0.00002 0.00000 -0.00203 -0.00203 0.39289 D17 2.85318 0.00002 0.00000 0.00161 0.00161 2.85479 D18 -1.13406 -0.00002 0.00000 -0.00150 -0.00150 -1.13557 D19 1.92132 -0.00003 0.00000 -0.00230 -0.00230 1.91902 D20 -1.86634 0.00001 0.00000 0.00131 0.00131 -1.86503 D21 -0.08548 0.00002 0.00000 0.00328 0.00328 -0.08219 D22 -2.02533 -0.00004 0.00000 -0.00377 -0.00378 -2.02911 D23 2.19637 -0.00004 0.00000 -0.00525 -0.00525 2.19111 D24 0.18719 -0.00004 0.00000 -0.00711 -0.00712 0.18007 D25 -2.02546 -0.00003 0.00000 -0.00326 -0.00326 -2.02872 D26 2.19606 -0.00002 0.00000 -0.00455 -0.00455 2.19151 D27 0.18724 -0.00004 0.00000 -0.00720 -0.00720 0.18005 D28 1.56567 0.00002 0.00000 0.00461 0.00461 1.57027 D29 -1.13717 0.00002 0.00000 0.00028 0.00028 -1.13689 D30 1.13252 0.00001 0.00000 0.00452 0.00453 1.13705 D31 -1.57032 0.00002 0.00000 0.00020 0.00020 -1.57012 D32 -0.39592 -0.00001 0.00000 0.00494 0.00494 -0.39098 D33 -3.09876 0.00000 0.00000 0.00062 0.00062 -3.09815 D34 -2.85489 0.00000 0.00000 0.00125 0.00125 -2.85363 D35 0.72546 0.00000 0.00000 -0.00307 -0.00307 0.72239 D36 1.56993 -0.00002 0.00000 0.00090 0.00090 1.57083 D37 3.09795 -0.00001 0.00000 0.00125 0.00125 3.09921 D38 -0.72613 -0.00001 0.00000 0.00430 0.00429 -0.72184 D39 -1.13296 -0.00002 0.00000 -0.00337 -0.00337 -1.13633 D40 0.39506 0.00000 0.00000 -0.00301 -0.00301 0.39205 D41 2.85416 0.00000 0.00000 0.00003 0.00003 2.85419 D42 -0.08552 0.00002 0.00000 0.00336 0.00335 -0.08217 D43 1.92066 0.00004 0.00000 -0.00148 -0.00148 1.91918 D44 -1.86610 0.00002 0.00000 0.00126 0.00126 -1.86483 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008555 0.001800 NO RMS Displacement 0.002027 0.001200 NO Predicted change in Energy=-1.196039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547722 -0.406193 -0.178144 2 6 0 -0.582561 0.422772 -0.304869 3 1 0 1.533580 0.045845 -0.285668 4 1 0 0.498826 -1.406366 -0.605095 5 1 0 -0.448576 1.491034 -0.131468 6 6 0 -1.871070 -0.112548 -0.120089 7 1 0 -2.724514 0.562192 -0.184825 8 1 0 -2.082461 -1.093117 -0.542903 9 6 0 0.529425 -0.929658 1.721197 10 6 0 -0.759395 -1.463687 1.905991 11 1 0 1.381882 -1.605674 1.785242 12 1 0 0.741817 0.050659 2.144010 13 1 0 -0.894300 -2.531993 1.733661 14 6 0 -1.888706 -0.633581 1.779053 15 1 0 -2.875187 -1.083865 1.888021 16 1 0 -1.837404 0.366618 2.205521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407402 0.000000 3 H 1.089869 2.149534 0.000000 4 H 1.088589 2.145992 1.811537 0.000000 5 H 2.143422 1.090506 2.457904 3.084934 0.000000 6 C 2.437243 1.407469 3.412353 2.743284 2.143618 7 H 3.412527 2.149840 4.290472 3.800233 2.458757 8 H 2.742769 2.145759 3.799890 2.600969 3.084915 9 C 1.970241 2.677783 2.446925 2.374831 3.201344 10 C 2.677773 2.911683 3.512804 2.809263 3.602530 11 H 2.447338 3.513146 2.653148 2.556017 4.076021 12 H 2.374612 2.808817 2.555435 3.120824 2.944404 13 H 3.202102 3.603252 4.076462 2.945780 4.456694 14 C 3.133450 2.676682 4.054224 3.461455 3.199696 15 H 4.055192 3.512102 5.043649 4.207565 4.073927 16 H 3.459468 2.807106 4.203862 4.062143 2.941882 6 7 8 9 10 6 C 0.000000 7 H 1.089877 0.000000 8 H 1.088565 1.811215 0.000000 9 C 3.133748 4.055447 3.460465 0.000000 10 C 2.677012 3.512462 2.808007 1.407264 0.000000 11 H 4.054801 5.044135 4.205312 1.089855 2.149374 12 H 3.461208 4.207207 4.062545 1.088532 2.145585 13 H 3.200653 4.074832 2.943609 2.143508 1.090493 14 C 1.969397 2.446480 2.374909 2.436876 1.407314 15 H 2.446265 2.651207 2.556930 3.412183 2.149689 16 H 2.374699 2.557140 3.121652 2.741674 2.145189 11 12 13 14 15 11 H 0.000000 12 H 1.811584 0.000000 13 H 2.457994 3.084697 0.000000 14 C 3.412001 2.742450 2.143565 0.000000 15 H 4.290162 3.799394 2.458620 1.089851 0.000000 16 H 3.798733 2.599230 3.084484 1.088534 1.811547 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 -0.947975 -1.221670 0.253793 2 6 0 -1.432394 -0.004305 -0.260155 3 1 0 -1.305278 -2.149043 -0.193564 4 1 0 -0.811157 -1.303836 1.330620 5 1 0 -1.825544 -0.005197 -1.277325 6 6 0 -0.955143 1.215563 0.254746 7 1 0 -1.318772 2.141406 -0.190697 8 1 0 -0.818540 1.297122 1.331622 9 6 0 0.955784 -1.215539 -0.253662 10 6 0 1.432407 0.004791 0.260164 11 1 0 1.319495 -2.140574 0.193336 12 1 0 0.819269 -1.298123 -1.330437 13 1 0 1.826540 0.006620 1.276939 14 6 0 0.947194 1.221322 -0.254766 15 1 0 1.304884 2.149561 0.190434 16 1 0 0.809856 1.301090 -1.331651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154325 4.0643009 2.4569462 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 230.5650884730 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= 4.42D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000042 0.000046 -0.003917 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556929981 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000013262 0.000029885 0.000051604 2 6 0.000067953 -0.000111559 -0.000033645 3 1 0.000010407 -0.000037767 -0.000037544 4 1 -0.000018786 0.000034883 0.000010002 5 1 -0.000013042 -0.000003445 0.000057187 6 6 -0.000030303 -0.000005420 0.000152256 7 1 0.000007796 0.000007475 -0.000010138 8 1 0.000018961 -0.000009263 0.000015417 9 6 0.000029178 -0.000017596 -0.000050197 10 6 0.000061817 -0.000044508 0.000041455 11 1 0.000041862 0.000042520 0.000016683 12 1 0.000015479 0.000001151 0.000000441 13 1 -0.000000012 0.000001547 -0.000090031 14 6 -0.000107217 0.000068934 -0.000156852 15 1 -0.000013510 0.000018508 0.000044695 16 1 -0.000057321 0.000024655 -0.000011333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156852 RMS 0.000051196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143103 RMS 0.000031562 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03412 0.00580 0.00880 0.01106 0.01301 Eigenvalues --- 0.01666 0.01687 0.01880 0.02539 0.02682 Eigenvalues --- 0.02833 0.02992 0.03125 0.03311 0.03760 Eigenvalues --- 0.04691 0.04813 0.06362 0.06551 0.06773 Eigenvalues --- 0.07057 0.08401 0.08764 0.08911 0.11489 Eigenvalues --- 0.11850 0.13128 0.14487 0.27567 0.30830 Eigenvalues --- 0.32314 0.35984 0.36987 0.37573 0.38120 Eigenvalues --- 0.39180 0.39239 0.39315 0.39355 0.41433 Eigenvalues --- 0.47685 0.51508 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 0.42744 -0.26691 -0.24803 0.18494 -0.18252 A18 D41 A17 D43 D19 1 -0.17429 -0.17208 0.17126 0.17088 0.17037 RFO step: Lambda0=1.538640028D-07 Lambda=-2.17180437D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142908 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65961 -0.00005 0.00000 0.00031 0.00031 2.65992 R2 2.05955 0.00000 0.00000 0.00005 0.00005 2.05960 R3 2.05713 -0.00004 0.00000 -0.00001 -0.00001 2.05713 R4 3.72322 -0.00005 0.00000 -0.00569 -0.00569 3.71753 R5 4.48737 0.00000 0.00000 -0.00242 -0.00242 4.48494 R6 2.06076 0.00000 0.00000 0.00003 0.00003 2.06079 R7 2.65973 0.00002 0.00000 0.00018 0.00018 2.65991 R8 4.48778 -0.00001 0.00000 -0.00288 -0.00288 4.48491 R9 2.05957 0.00000 0.00000 0.00003 0.00003 2.05960 R10 2.05709 0.00001 0.00000 0.00001 0.00001 2.05710 R11 4.48753 -0.00006 0.00000 -0.00303 -0.00303 4.48450 R12 4.48793 -0.00007 0.00000 -0.00328 -0.00328 4.48465 R13 2.65934 0.00006 0.00000 0.00063 0.00063 2.65998 R14 2.05953 0.00001 0.00000 0.00008 0.00008 2.05960 R15 2.05703 0.00000 0.00000 0.00011 0.00011 2.05714 R16 2.06073 0.00001 0.00000 0.00004 0.00004 2.06077 R17 2.65944 0.00014 0.00000 0.00051 0.00051 2.65995 R18 2.05952 0.00001 0.00000 0.00008 0.00008 2.05960 R19 2.05703 0.00001 0.00000 0.00007 0.00007 2.05710 A1 2.06380 0.00003 0.00000 0.00020 0.00020 2.06400 A2 2.05983 -0.00004 0.00000 -0.00097 -0.00097 2.05886 A3 1.80887 -0.00002 0.00000 0.00018 0.00018 1.80905 A4 1.61119 0.00000 0.00000 -0.00063 -0.00063 1.61055 A5 1.96385 -0.00001 0.00000 -0.00074 -0.00075 1.96311 A6 1.78616 0.00001 0.00000 0.00089 0.00088 1.78705 A7 1.51351 0.00001 0.00000 0.00159 0.00159 1.51510 A8 2.16999 0.00003 0.00000 0.00168 0.00168 2.17167 A9 2.05330 -0.00001 0.00000 -0.00003 -0.00003 2.05327 A10 2.09368 0.00006 0.00000 -0.00047 -0.00047 2.09321 A11 2.05352 -0.00004 0.00000 -0.00030 -0.00030 2.05321 A12 2.06418 0.00001 0.00000 -0.00039 -0.00039 2.06379 A13 2.05940 -0.00006 0.00000 -0.00048 -0.00049 2.05892 A14 1.60965 0.00003 0.00000 0.00170 0.00170 1.61136 A15 1.96334 0.00002 0.00000 -0.00016 -0.00016 1.96319 A16 1.51512 -0.00003 0.00000 -0.00077 -0.00077 1.51435 A17 2.17111 0.00005 0.00000 0.00046 0.00046 2.17157 A18 0.96442 -0.00005 0.00000 -0.00068 -0.00068 0.96374 A19 1.80896 -0.00004 0.00000 0.00014 0.00014 1.80910 A20 1.78665 -0.00001 0.00000 0.00043 0.00043 1.78708 A21 1.61146 -0.00003 0.00000 -0.00090 -0.00090 1.61057 A22 1.51390 0.00001 0.00000 0.00126 0.00126 1.51515 A23 2.16975 0.00002 0.00000 0.00194 0.00194 2.17168 A24 2.06376 0.00005 0.00000 0.00017 0.00017 2.06394 A25 2.05946 0.00000 0.00000 -0.00055 -0.00055 2.05891 A26 1.96403 -0.00004 0.00000 -0.00098 -0.00098 1.96305 A27 2.05365 -0.00003 0.00000 -0.00039 -0.00039 2.05326 A28 2.09351 0.00004 0.00000 -0.00024 -0.00024 2.09327 A29 2.05367 -0.00002 0.00000 -0.00041 -0.00041 2.05325 A30 1.61033 -0.00005 0.00000 0.00089 0.00089 1.61122 A31 1.51473 0.00001 0.00000 -0.00004 -0.00004 1.51469 A32 2.17085 0.00005 0.00000 0.00061 0.00061 2.17146 A33 2.06420 0.00002 0.00000 -0.00044 -0.00044 2.06376 A34 2.05876 0.00000 0.00000 0.00038 0.00038 2.05914 A35 1.96397 -0.00003 0.00000 -0.00104 -0.00104 1.96293 A36 0.96459 -0.00005 0.00000 -0.00078 -0.00078 0.96380 D1 -0.39133 -0.00002 0.00000 -0.00354 -0.00354 -0.39487 D2 -3.09761 -0.00002 0.00000 -0.00148 -0.00148 -3.09909 D3 -2.85427 0.00000 0.00000 -0.00095 -0.00095 -2.85522 D4 0.72263 0.00000 0.00000 0.00111 0.00111 0.72374 D5 1.56928 -0.00001 0.00000 -0.00223 -0.00223 1.56705 D6 -1.13700 -0.00001 0.00000 -0.00017 -0.00017 -1.13717 D7 1.13611 -0.00001 0.00000 -0.00206 -0.00206 1.13405 D8 -1.57017 -0.00001 0.00000 0.00000 0.00000 -1.57017 D9 0.94153 -0.00003 0.00000 0.00175 0.00175 0.94328 D10 3.09684 0.00000 0.00000 0.00219 0.00219 3.09903 D11 3.09663 0.00000 0.00000 0.00243 0.00243 3.09906 D12 -1.03125 0.00003 0.00000 0.00287 0.00287 -1.02838 D13 3.09912 0.00003 0.00000 -0.00056 -0.00056 3.09856 D14 -0.72216 0.00000 0.00000 -0.00218 -0.00218 -0.72434 D15 1.57066 0.00005 0.00000 -0.00059 -0.00059 1.57007 D16 0.39289 0.00002 0.00000 0.00144 0.00144 0.39432 D17 2.85479 -0.00001 0.00000 -0.00018 -0.00018 2.85461 D18 -1.13557 0.00004 0.00000 0.00140 0.00140 -1.13417 D19 1.91902 0.00002 0.00000 0.00114 0.00114 1.92016 D20 -1.86503 0.00000 0.00000 -0.00047 -0.00047 -1.86549 D21 -0.08219 -0.00001 0.00000 -0.00135 -0.00136 -0.08355 D22 -2.02911 0.00003 0.00000 0.00176 0.00176 -2.02735 D23 2.19111 0.00002 0.00000 0.00223 0.00223 2.19335 D24 0.18007 0.00001 0.00000 0.00287 0.00287 0.18294 D25 -2.02872 0.00002 0.00000 0.00125 0.00125 -2.02747 D26 2.19151 0.00000 0.00000 0.00173 0.00173 2.19325 D27 0.18005 0.00001 0.00000 0.00288 0.00288 0.18293 D28 1.57027 -0.00003 0.00000 -0.00291 -0.00291 1.56736 D29 -1.13689 -0.00002 0.00000 -0.00021 -0.00021 -1.13710 D30 1.13705 -0.00002 0.00000 -0.00268 -0.00267 1.13437 D31 -1.57012 -0.00001 0.00000 0.00003 0.00003 -1.57008 D32 -0.39098 -0.00001 0.00000 -0.00363 -0.00363 -0.39461 D33 -3.09815 0.00000 0.00000 -0.00092 -0.00092 -3.09907 D34 -2.85363 -0.00002 0.00000 -0.00121 -0.00121 -2.85484 D35 0.72239 -0.00001 0.00000 0.00149 0.00149 0.72388 D36 1.57083 0.00003 0.00000 -0.00096 -0.00096 1.56987 D37 3.09921 0.00001 0.00000 -0.00053 -0.00053 3.09868 D38 -0.72184 0.00000 0.00000 -0.00258 -0.00258 -0.72442 D39 -1.13633 0.00004 0.00000 0.00174 0.00174 -1.13459 D40 0.39205 0.00003 0.00000 0.00217 0.00217 0.39422 D41 2.85419 0.00001 0.00000 0.00012 0.00012 2.85431 D42 -0.08217 -0.00001 0.00000 -0.00137 -0.00137 -0.08354 D43 1.91918 -0.00003 0.00000 0.00090 0.00090 1.92008 D44 -1.86483 -0.00003 0.00000 -0.00085 -0.00085 -1.86568 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005289 0.001800 NO RMS Displacement 0.001429 0.001200 NO Predicted change in Energy=-1.008980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547602 -0.407570 -0.176951 2 6 0 -0.582099 0.422364 -0.304366 3 1 0 1.533924 0.043046 -0.286442 4 1 0 0.497148 -1.407563 -0.604131 5 1 0 -0.447515 1.490431 -0.130130 6 6 0 -1.870880 -0.112255 -0.118724 7 1 0 -2.723763 0.563221 -0.183469 8 1 0 -2.082936 -1.092279 -0.542483 9 6 0 0.529623 -0.928229 1.720043 10 6 0 -0.759031 -1.463291 1.905549 11 1 0 1.382862 -1.603196 1.785429 12 1 0 0.741143 0.052119 2.143377 13 1 0 -0.893216 -2.531449 1.731614 14 6 0 -1.889067 -0.633822 1.777903 15 1 0 -2.875118 -1.085135 1.886954 16 1 0 -1.839595 0.366044 2.205462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407568 0.000000 3 H 1.089896 2.149827 0.000000 4 H 1.088584 2.145522 1.811104 0.000000 5 H 2.143562 1.090522 2.458751 3.084710 0.000000 6 C 2.437140 1.407564 3.412467 2.742443 2.143525 7 H 3.412375 2.149693 4.290580 3.799370 2.458428 8 H 2.742658 2.145543 3.799499 2.600007 3.084644 9 C 1.967230 2.675492 2.444989 2.373310 3.198102 10 C 2.675564 2.910451 3.511626 2.807060 3.600764 11 H 2.445019 3.511582 2.650581 2.555927 4.073104 12 H 2.373330 2.807044 2.555896 3.120738 2.941170 13 H 3.198349 3.600975 4.073276 2.941417 4.454241 14 C 3.132092 2.675732 4.054200 3.459304 3.198611 15 H 4.053864 3.511748 5.043420 4.204954 4.073748 16 H 3.460214 2.807794 4.206488 4.062002 2.942299 6 7 8 9 10 6 C 0.000000 7 H 1.089895 0.000000 8 H 1.088571 1.811140 0.000000 9 C 3.131978 4.053678 3.459972 0.000000 10 C 2.675665 3.511541 2.807710 1.407599 0.000000 11 H 4.054077 5.043243 4.206183 1.089896 2.149817 12 H 3.459303 4.204879 4.061885 1.088593 2.145589 13 H 3.198761 4.073749 2.942476 2.143576 1.090514 14 C 1.967119 2.444711 2.373175 2.437229 1.407584 15 H 2.444940 2.650781 2.555341 3.412439 2.149691 16 H 2.373096 2.554922 3.120436 2.742985 2.145700 11 12 13 14 15 11 H 0.000000 12 H 1.811077 0.000000 13 H 2.458675 3.084721 0.000000 14 C 3.412516 2.742643 2.143561 0.000000 15 H 4.290582 3.799531 2.458433 1.089895 0.000000 16 H 3.799811 2.600502 3.084741 1.088570 1.810987 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 -0.951703 -1.217372 0.254442 2 6 0 -1.431824 0.001702 -0.259941 3 1 0 -1.314198 -2.143790 -0.190778 4 1 0 -0.815374 -1.298647 1.331394 5 1 0 -1.824278 0.002027 -1.277398 6 6 0 -0.948666 1.219766 0.253979 7 1 0 -1.308591 2.146787 -0.192068 8 1 0 -0.812660 1.301359 1.330933 9 6 0 0.948565 -1.219763 -0.254449 10 6 0 1.431822 -0.001881 0.259904 11 1 0 1.308772 -2.147060 0.190797 12 1 0 0.812050 -1.300792 -1.331404 13 1 0 1.824565 -0.002607 1.277241 14 6 0 0.951750 1.217464 -0.253927 15 1 0 1.314204 2.143518 0.192081 16 1 0 0.815854 1.299707 -1.330845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151411 4.0705569 2.4590673 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 230.6246435675 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= 4.42D-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\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\reop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 -0.000075 0.002230 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556930991 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000000187 -0.000012896 0.000017804 2 6 0.000017231 0.000032255 -0.000013120 3 1 -0.000006162 0.000010063 0.000001623 4 1 0.000005164 -0.000004902 -0.000004561 5 1 0.000005231 -0.000000666 0.000008657 6 6 -0.000025777 -0.000006869 0.000026761 7 1 -0.000001846 -0.000003150 -0.000017095 8 1 -0.000006290 -0.000011850 -0.000005943 9 6 -0.000012287 0.000005044 -0.000005594 10 6 0.000026786 -0.000004297 0.000030876 11 1 -0.000007901 -0.000010350 -0.000002115 12 1 -0.000001282 0.000001224 -0.000002575 13 1 -0.000000257 -0.000001283 -0.000018343 14 6 -0.000015785 0.000003110 -0.000022792 15 1 -0.000001528 -0.000008450 -0.000001617 16 1 0.000024514 0.000013019 0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032255 RMS 0.000013202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026294 RMS 0.000006044 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03365 0.00554 0.00876 0.01163 0.01276 Eigenvalues --- 0.01485 0.01670 0.01751 0.02575 0.02719 Eigenvalues --- 0.02835 0.02980 0.03126 0.03328 0.03766 Eigenvalues --- 0.04686 0.04820 0.06342 0.06548 0.06771 Eigenvalues --- 0.07032 0.08398 0.08778 0.08941 0.11476 Eigenvalues --- 0.11839 0.13124 0.14626 0.27562 0.30822 Eigenvalues --- 0.32298 0.35935 0.37002 0.37578 0.38120 Eigenvalues --- 0.39180 0.39239 0.39312 0.39352 0.41454 Eigenvalues --- 0.47684 0.51462 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A32 A36 1 -0.43145 0.25294 0.23447 -0.18904 0.18627 A18 A17 D19 D41 D43 1 0.17825 -0.17582 -0.17303 0.17198 -0.17117 RFO step: Lambda0=6.878038972D-10 Lambda=-6.57606901D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017036 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65992 0.00001 0.00000 0.00006 0.00006 2.65997 R2 2.05960 0.00000 0.00000 0.00000 0.00000 2.05961 R3 2.05713 0.00001 0.00000 0.00003 0.00003 2.05715 R4 3.71753 0.00000 0.00000 -0.00044 -0.00044 3.71708 R5 4.48494 0.00000 0.00000 -0.00027 -0.00027 4.48468 R6 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R7 2.65991 0.00003 0.00000 0.00011 0.00011 2.66002 R8 4.48491 0.00000 0.00000 -0.00016 -0.00016 4.48475 R9 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R10 2.05710 0.00001 0.00000 0.00004 0.00004 2.05714 R11 4.48450 0.00000 0.00000 -0.00002 -0.00002 4.48448 R12 4.48465 0.00000 0.00000 -0.00003 -0.00003 4.48462 R13 2.65998 -0.00002 0.00000 -0.00003 -0.00003 2.65995 R14 2.05960 0.00000 0.00000 0.00000 0.00000 2.05961 R15 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R16 2.06077 0.00000 0.00000 0.00001 0.00001 2.06079 R17 2.65995 0.00001 0.00000 0.00005 0.00005 2.66000 R18 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R19 2.05710 0.00001 0.00000 0.00005 0.00005 2.05715 A1 2.06400 -0.00001 0.00000 -0.00017 -0.00017 2.06383 A2 2.05886 0.00001 0.00000 -0.00001 -0.00001 2.05885 A3 1.80905 0.00000 0.00000 0.00016 0.00016 1.80922 A4 1.61055 0.00000 0.00000 0.00021 0.00021 1.61076 A5 1.96311 0.00000 0.00000 -0.00006 -0.00006 1.96305 A6 1.78705 0.00000 0.00000 0.00008 0.00008 1.78712 A7 1.51510 0.00000 0.00000 -0.00004 -0.00004 1.51507 A8 2.17167 0.00000 0.00000 0.00013 0.00013 2.17180 A9 2.05327 0.00000 0.00000 -0.00006 -0.00006 2.05321 A10 2.09321 -0.00001 0.00000 -0.00006 -0.00006 2.09315 A11 2.05321 0.00001 0.00000 -0.00003 -0.00003 2.05319 A12 2.06379 0.00000 0.00000 -0.00008 -0.00008 2.06371 A13 2.05892 0.00001 0.00000 0.00009 0.00009 2.05900 A14 1.61136 -0.00001 0.00000 -0.00018 -0.00018 1.61117 A15 1.96319 -0.00001 0.00000 -0.00025 -0.00025 1.96293 A16 1.51435 0.00001 0.00000 0.00038 0.00038 1.51473 A17 2.17157 0.00000 0.00000 0.00019 0.00019 2.17176 A18 0.96374 0.00000 0.00000 -0.00017 -0.00017 0.96357 A19 1.80910 0.00000 0.00000 0.00007 0.00007 1.80917 A20 1.78708 0.00000 0.00000 0.00004 0.00004 1.78712 A21 1.61057 0.00000 0.00000 0.00015 0.00015 1.61072 A22 1.51515 0.00000 0.00000 -0.00009 -0.00009 1.51506 A23 2.17168 0.00000 0.00000 0.00007 0.00007 2.17175 A24 2.06394 -0.00001 0.00000 -0.00011 -0.00011 2.06383 A25 2.05891 0.00000 0.00000 -0.00003 -0.00003 2.05888 A26 1.96305 0.00001 0.00000 0.00003 0.00003 1.96307 A27 2.05326 0.00000 0.00000 -0.00001 -0.00001 2.05324 A28 2.09327 0.00000 0.00000 -0.00010 -0.00010 2.09317 A29 2.05325 0.00000 0.00000 -0.00004 -0.00004 2.05322 A30 1.61122 0.00001 0.00000 0.00002 0.00002 1.61124 A31 1.51469 -0.00001 0.00000 -0.00009 -0.00009 1.51461 A32 2.17146 0.00000 0.00000 0.00019 0.00019 2.17164 A33 2.06376 0.00000 0.00000 -0.00004 -0.00004 2.06372 A34 2.05914 -0.00001 0.00000 -0.00019 -0.00019 2.05895 A35 1.96293 0.00001 0.00000 0.00015 0.00015 1.96309 A36 0.96380 0.00000 0.00000 -0.00017 -0.00017 0.96363 D1 -0.39487 0.00000 0.00000 -0.00028 -0.00028 -0.39514 D2 -3.09909 0.00000 0.00000 0.00008 0.00008 -3.09901 D3 -2.85522 0.00000 0.00000 0.00011 0.00011 -2.85512 D4 0.72374 0.00000 0.00000 0.00046 0.00046 0.72420 D5 1.56705 0.00000 0.00000 -0.00015 -0.00015 1.56690 D6 -1.13717 0.00000 0.00000 0.00021 0.00021 -1.13697 D7 1.13405 0.00000 0.00000 -0.00021 -0.00021 1.13384 D8 -1.57017 0.00000 0.00000 0.00015 0.00015 -1.57002 D9 0.94328 0.00000 0.00000 -0.00016 -0.00016 0.94313 D10 3.09903 0.00000 0.00000 -0.00024 -0.00024 3.09880 D11 3.09906 0.00000 0.00000 -0.00024 -0.00024 3.09882 D12 -1.02838 -0.00001 0.00000 -0.00032 -0.00032 -1.02870 D13 3.09856 0.00000 0.00000 0.00017 0.00017 3.09873 D14 -0.72434 0.00000 0.00000 -0.00030 -0.00030 -0.72464 D15 1.57007 0.00000 0.00000 -0.00015 -0.00015 1.56991 D16 0.39432 0.00001 0.00000 0.00054 0.00054 0.39486 D17 2.85461 0.00000 0.00000 0.00007 0.00007 2.85468 D18 -1.13417 0.00000 0.00000 0.00021 0.00021 -1.13396 D19 1.92016 -0.00001 0.00000 0.00008 0.00008 1.92024 D20 -1.86549 -0.00001 0.00000 -0.00032 -0.00032 -1.86581 D21 -0.08355 0.00000 0.00000 0.00010 0.00010 -0.08345 D22 -2.02735 -0.00001 0.00000 -0.00028 -0.00028 -2.02763 D23 2.19335 0.00000 0.00000 -0.00021 -0.00021 2.19313 D24 0.18294 0.00000 0.00000 -0.00023 -0.00023 0.18271 D25 -2.02747 0.00000 0.00000 -0.00010 -0.00010 -2.02757 D26 2.19325 0.00000 0.00000 -0.00005 -0.00005 2.19319 D27 0.18293 0.00000 0.00000 -0.00023 -0.00023 0.18270 D28 1.56736 0.00000 0.00000 -0.00025 -0.00025 1.56711 D29 -1.13710 0.00000 0.00000 0.00013 0.00013 -1.13697 D30 1.13437 0.00000 0.00000 -0.00031 -0.00031 1.13406 D31 -1.57008 0.00000 0.00000 0.00007 0.00007 -1.57002 D32 -0.39461 0.00000 0.00000 -0.00029 -0.00029 -0.39490 D33 -3.09907 0.00000 0.00000 0.00009 0.00009 -3.09898 D34 -2.85484 0.00000 0.00000 -0.00013 -0.00013 -2.85497 D35 0.72388 0.00000 0.00000 0.00025 0.00025 0.72414 D36 1.56987 0.00001 0.00000 0.00008 0.00008 1.56995 D37 3.09868 0.00000 0.00000 -0.00001 -0.00001 3.09867 D38 -0.72442 0.00000 0.00000 -0.00007 -0.00007 -0.72449 D39 -1.13459 0.00001 0.00000 0.00046 0.00046 -1.13413 D40 0.39422 0.00001 0.00000 0.00037 0.00037 0.39459 D41 2.85431 0.00001 0.00000 0.00031 0.00031 2.85462 D42 -0.08354 0.00000 0.00000 0.00010 0.00010 -0.08344 D43 1.92008 0.00001 0.00000 0.00011 0.00011 1.92020 D44 -1.86568 0.00000 0.00000 -0.00001 -0.00001 -1.86569 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.253732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9672 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3733 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4076 -DE/DX = 0.0 ! ! R8 R(4,9) 2.3733 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3731 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3732 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R17 R(10,14) 1.4076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.964 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.651 -DE/DX = 0.0 ! ! A4 A(2,1,12) 92.2779 -DE/DX = 0.0 ! ! A5 A(3,1,4) 112.4777 -DE/DX = 0.0 ! ! A6 A(3,1,9) 102.3903 -DE/DX = 0.0 ! ! A7 A(3,1,12) 86.8091 -DE/DX = 0.0 ! ! A8 A(4,1,12) 124.4273 -DE/DX = 0.0 ! ! A9 A(1,2,5) 117.6435 -DE/DX = 0.0 ! ! A10 A(1,2,6) 119.932 -DE/DX = 0.0 ! ! A11 A(5,2,6) 117.6405 -DE/DX = 0.0 ! ! A12 A(2,6,7) 118.2466 -DE/DX = 0.0 ! ! A13 A(2,6,8) 117.9672 -DE/DX = 0.0 ! ! A14 A(2,6,16) 92.3239 -DE/DX = 0.0 ! ! A15 A(7,6,8) 112.4822 -DE/DX = 0.0 ! ! A16 A(7,6,16) 86.7659 -DE/DX = 0.0 ! ! A17 A(8,6,16) 124.4216 -DE/DX = 0.0 ! ! A18 A(6,8,14) 55.218 -DE/DX = 0.0 ! ! A19 A(1,9,10) 103.6539 -DE/DX = 0.0 ! ! A20 A(1,9,11) 102.3923 -DE/DX = 0.0 ! ! A21 A(4,9,10) 92.2787 -DE/DX = 0.0 ! ! A22 A(4,9,11) 86.8119 -DE/DX = 0.0 ! ! A23 A(4,9,12) 124.4284 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.2549 -DE/DX = 0.0 ! ! A25 A(10,9,12) 117.9669 -DE/DX = 0.0 ! ! A26 A(11,9,12) 112.4744 -DE/DX = 0.0 ! ! A27 A(9,10,13) 117.6429 -DE/DX = 0.0 ! ! A28 A(9,10,14) 119.9357 -DE/DX = 0.0 ! ! A29 A(13,10,14) 117.6427 -DE/DX = 0.0 ! ! A30 A(8,14,10) 92.316 -DE/DX = 0.0 ! ! A31 A(8,14,15) 86.7856 -DE/DX = 0.0 ! ! A32 A(8,14,16) 124.4153 -DE/DX = 0.0 ! ! A33 A(10,14,15) 118.2447 -DE/DX = 0.0 ! ! A34 A(10,14,16) 117.9799 -DE/DX = 0.0 ! ! A35 A(15,14,16) 112.4678 -DE/DX = 0.0 ! ! A36 A(6,16,14) 55.2218 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -22.6243 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.5648 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -163.5923 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 41.4672 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 89.7854 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -65.1551 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 64.9764 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -89.9641 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 54.0462 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) 177.5615 -DE/DX = 0.0 ! ! D11 D(3,1,9,10) 177.5632 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) -58.9216 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) 177.5344 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -41.5017 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) 89.9583 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) 22.5931 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) 163.5571 -DE/DX = 0.0 ! ! D18 D(5,2,6,16) -64.9829 -DE/DX = 0.0 ! ! D19 D(2,6,8,14) 110.017 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) -106.8848 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) -4.787 -DE/DX = 0.0 ! ! D22 D(2,6,16,14) -116.1585 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) 125.6695 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) 10.4818 -DE/DX = 0.0 ! ! D25 D(6,8,14,10) -116.1657 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) 125.6637 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) 10.4812 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 89.803 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -65.151 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 64.9948 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -89.9592 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) -22.6094 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) -177.5634 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) -163.5705 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) 41.4755 -DE/DX = 0.0 ! ! D36 D(9,10,14,8) 89.947 -DE/DX = 0.0 ! ! D37 D(9,10,14,15) 177.5411 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) -41.506 -DE/DX = 0.0 ! ! D39 D(13,10,14,8) -65.0071 -DE/DX = 0.0 ! ! D40 D(13,10,14,15) 22.5871 -DE/DX = 0.0 ! ! D41 D(13,10,14,16) 163.5399 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) -4.7864 -DE/DX = 0.0 ! ! D43 D(10,14,16,6) 110.0127 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) -106.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547602 -0.407570 -0.176951 2 6 0 -0.582099 0.422364 -0.304366 3 1 0 1.533924 0.043046 -0.286442 4 1 0 0.497148 -1.407563 -0.604131 5 1 0 -0.447515 1.490431 -0.130130 6 6 0 -1.870880 -0.112255 -0.118724 7 1 0 -2.723763 0.563221 -0.183469 8 1 0 -2.082936 -1.092279 -0.542483 9 6 0 0.529623 -0.928229 1.720043 10 6 0 -0.759031 -1.463291 1.905549 11 1 0 1.382862 -1.603196 1.785429 12 1 0 0.741143 0.052119 2.143377 13 1 0 -0.893216 -2.531449 1.731614 14 6 0 -1.889067 -0.633822 1.777903 15 1 0 -2.875118 -1.085135 1.886954 16 1 0 -1.839595 0.366044 2.205462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407568 0.000000 3 H 1.089896 2.149827 0.000000 4 H 1.088584 2.145522 1.811104 0.000000 5 H 2.143562 1.090522 2.458751 3.084710 0.000000 6 C 2.437140 1.407564 3.412467 2.742443 2.143525 7 H 3.412375 2.149693 4.290580 3.799370 2.458428 8 H 2.742658 2.145543 3.799499 2.600007 3.084644 9 C 1.967230 2.675492 2.444989 2.373310 3.198102 10 C 2.675564 2.910451 3.511626 2.807060 3.600764 11 H 2.445019 3.511582 2.650581 2.555927 4.073104 12 H 2.373330 2.807044 2.555896 3.120738 2.941170 13 H 3.198349 3.600975 4.073276 2.941417 4.454241 14 C 3.132092 2.675732 4.054200 3.459304 3.198611 15 H 4.053864 3.511748 5.043420 4.204954 4.073748 16 H 3.460214 2.807794 4.206488 4.062002 2.942299 6 7 8 9 10 6 C 0.000000 7 H 1.089895 0.000000 8 H 1.088571 1.811140 0.000000 9 C 3.131978 4.053678 3.459972 0.000000 10 C 2.675665 3.511541 2.807710 1.407599 0.000000 11 H 4.054077 5.043243 4.206183 1.089896 2.149817 12 H 3.459303 4.204879 4.061885 1.088593 2.145589 13 H 3.198761 4.073749 2.942476 2.143576 1.090514 14 C 1.967119 2.444711 2.373175 2.437229 1.407584 15 H 2.444940 2.650781 2.555341 3.412439 2.149691 16 H 2.373096 2.554922 3.120436 2.742985 2.145700 11 12 13 14 15 11 H 0.000000 12 H 1.811077 0.000000 13 H 2.458675 3.084721 0.000000 14 C 3.412516 2.742643 2.143561 0.000000 15 H 4.290582 3.799531 2.458433 1.089895 0.000000 16 H 3.799811 2.600502 3.084741 1.088570 1.810987 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 -0.951703 -1.217372 0.254442 2 6 0 -1.431824 0.001702 -0.259941 3 1 0 -1.314198 -2.143790 -0.190778 4 1 0 -0.815374 -1.298647 1.331394 5 1 0 -1.824278 0.002027 -1.277398 6 6 0 -0.948666 1.219766 0.253979 7 1 0 -1.308591 2.146787 -0.192068 8 1 0 -0.812660 1.301359 1.330933 9 6 0 0.948565 -1.219763 -0.254449 10 6 0 1.431822 -0.001881 0.259904 11 1 0 1.308772 -2.147060 0.190797 12 1 0 0.812050 -1.300792 -1.331404 13 1 0 1.824565 -0.002607 1.277241 14 6 0 0.951750 1.217464 -0.253927 15 1 0 1.314204 2.143518 0.192081 16 1 0 0.815854 1.299707 -1.330845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151411 4.0705569 2.4590673 ********************************************************************** 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 -- -10.18657 -10.18656 -10.18655 -10.18654 -10.16939 Alpha occ. eigenvalues -- -10.16938 -0.80654 -0.74814 -0.69944 -0.62955 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44891 -0.43221 Alpha occ. eigenvalues -- -0.40023 -0.37175 -0.36424 -0.35743 -0.34736 Alpha occ. eigenvalues -- -0.33444 -0.26421 -0.19346 Alpha virt. eigenvalues -- -0.01131 0.06364 0.10947 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14657 0.15208 0.15429 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19791 0.19915 0.22332 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35226 0.35274 0.50257 0.51139 0.51633 Alpha virt. eigenvalues -- 0.52411 0.57505 0.57628 0.60941 0.62542 Alpha virt. eigenvalues -- 0.63426 0.64903 0.66893 0.74340 0.74753 Alpha virt. eigenvalues -- 0.79542 0.80631 0.81029 0.83900 0.85955 Alpha virt. eigenvalues -- 0.86120 0.87831 0.90601 0.93801 0.94164 Alpha virt. eigenvalues -- 0.94223 0.96055 0.97658 1.04790 1.16485 Alpha virt. eigenvalues -- 1.17991 1.22269 1.24495 1.37554 1.39603 Alpha virt. eigenvalues -- 1.40514 1.52907 1.56380 1.58495 1.71486 Alpha virt. eigenvalues -- 1.73397 1.74577 1.80044 1.80924 1.89201 Alpha virt. eigenvalues -- 1.95314 2.01550 2.03998 2.08518 2.08576 Alpha virt. eigenvalues -- 2.09183 2.24210 2.24513 2.26427 2.27470 Alpha virt. eigenvalues -- 2.28725 2.29572 2.31003 2.47280 2.51645 Alpha virt. eigenvalues -- 2.58648 2.59409 2.76194 2.79152 2.81304 Alpha virt. eigenvalues -- 2.84685 4.14447 4.25290 4.26644 4.42179 Alpha virt. eigenvalues -- 4.42280 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092086 0.552772 0.359547 0.375409 -0.053261 -0.047631 2 C 0.552772 4.831784 -0.028097 -0.033082 0.377862 0.552760 3 H 0.359547 -0.028097 0.577420 -0.041735 -0.007265 0.005479 4 H 0.375409 -0.033082 -0.041735 0.575630 0.005617 -0.008044 5 H -0.053261 0.377862 -0.007265 0.005617 0.616897 -0.053265 6 C -0.047631 0.552760 0.005479 -0.008044 -0.053265 5.092091 7 H 0.005480 -0.028110 -0.000204 -0.000122 -0.007272 0.359552 8 H -0.008045 -0.033070 -0.000122 0.004804 0.005617 0.375415 9 C 0.148883 -0.040063 -0.009411 -0.023438 -0.001124 -0.021662 10 C -0.040053 -0.055191 0.002174 -0.007673 -0.000546 -0.040069 11 H -0.009406 0.002175 -0.000787 -0.002090 -0.000048 0.000565 12 H -0.023439 -0.007675 -0.002090 0.002414 0.001524 -0.000150 13 H -0.001122 -0.000545 -0.000048 0.001523 0.000027 -0.001114 14 C -0.021655 -0.040063 0.000565 -0.000149 -0.001114 0.148930 15 H 0.000565 0.002176 -0.000002 -0.000044 -0.000048 -0.009408 16 H -0.000150 -0.007671 -0.000044 0.000066 0.001519 -0.023445 7 8 9 10 11 12 1 C 0.005480 -0.008045 0.148883 -0.040053 -0.009406 -0.023439 2 C -0.028110 -0.033070 -0.040063 -0.055191 0.002175 -0.007675 3 H -0.000204 -0.000122 -0.009411 0.002174 -0.000787 -0.002090 4 H -0.000122 0.004804 -0.023438 -0.007673 -0.002090 0.002414 5 H -0.007272 0.005617 -0.001124 -0.000546 -0.000048 0.001524 6 C 0.359552 0.375415 -0.021662 -0.040069 0.000565 -0.000150 7 H 0.577451 -0.041730 0.000565 0.002176 -0.000002 -0.000044 8 H -0.041730 0.575601 -0.000150 -0.007669 -0.000044 0.000066 9 C 0.000565 -0.000150 5.092116 0.552770 0.359540 0.375414 10 C 0.002176 -0.007669 0.552770 4.831788 -0.028099 -0.033079 11 H -0.000002 -0.000044 0.359540 -0.028099 0.577436 -0.041740 12 H -0.000044 0.000066 0.375414 -0.033079 -0.041740 0.575630 13 H -0.000048 0.001518 -0.053260 0.377861 -0.007266 0.005616 14 C -0.009421 -0.023437 -0.047632 0.552753 0.005479 -0.008040 15 H -0.000784 -0.002096 0.005479 -0.028107 -0.000204 -0.000122 16 H -0.002098 0.002414 -0.008039 -0.033058 -0.000122 0.004798 13 14 15 16 1 C -0.001122 -0.021655 0.000565 -0.000150 2 C -0.000545 -0.040063 0.002176 -0.007671 3 H -0.000048 0.000565 -0.000002 -0.000044 4 H 0.001523 -0.000149 -0.000044 0.000066 5 H 0.000027 -0.001114 -0.000048 0.001519 6 C -0.001114 0.148930 -0.009408 -0.023445 7 H -0.000048 -0.009421 -0.000784 -0.002098 8 H 0.001518 -0.023437 -0.002096 0.002414 9 C -0.053260 -0.047632 0.005479 -0.008039 10 C 0.377861 0.552753 -0.028107 -0.033058 11 H -0.007266 0.005479 -0.000204 -0.000122 12 H 0.005616 -0.008040 -0.000122 0.004798 13 H 0.616876 -0.053258 -0.007272 0.005615 14 C -0.053258 5.092083 0.359546 0.375420 15 H -0.007272 0.359546 0.577471 -0.041751 16 H 0.005615 0.375420 -0.041751 0.575611 Mulliken charges: 1 1 C -0.329980 2 C -0.045961 3 H 0.144621 4 H 0.150915 5 H 0.114882 6 C -0.330005 7 H 0.144610 8 H 0.150929 9 C -0.329989 10 C -0.045978 11 H 0.144613 12 H 0.150916 13 H 0.114898 14 C -0.330006 15 H 0.144600 16 H 0.150934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034444 2 C 0.068921 6 C -0.034466 9 C -0.034460 10 C 0.068920 14 C -0.034471 Electronic spatial extent (au): = 571.0862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3950 YY= -35.5142 ZZ= -36.3864 XY= 0.0090 XZ= 1.6730 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2965 YY= 2.5843 ZZ= 1.7121 XY= 0.0090 XZ= 1.6730 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0030 YYY= -0.0039 ZZZ= 0.0000 XYY= 0.0003 XXY= -0.0022 XXZ= 0.0013 XZZ= -0.0002 YZZ= 0.0028 YYZ= -0.0017 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0434 YYYY= -319.8315 ZZZZ= -91.2746 XXXY= 0.0616 XXXZ= 10.2279 YYYX= 0.0153 YYYZ= -0.0151 ZZZX= 1.4169 ZZZY= -0.0025 XXYY= -111.4291 XXZZ= -73.1148 YYZZ= -70.6226 XXYZ= -0.0049 YYXZ= 3.3116 ZZXY= 0.0013 N-N= 2.306246435675D+02 E-N=-1.003384142134D+03 KE= 2.321953775965D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C6H10|JP1713|19-Jan -2016|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|C,0.5476019298,-0.4075 695799,-0.1769510215|C,-0.5820989016,0.4223638781,-0.3043662662|H,1.53 39235972,0.0430461068,-0.2864416627|H,0.4971476781,-1.4075633164,-0.60 41309426|H,-0.44751537,1.4904311182,-0.1301303546|C,-1.8708795278,-0.1 122551718,-0.1187236027|H,-2.7237629377,0.5632211095,-0.1834692637|H,- 2.0829364154,-1.0922787461,-0.5424830826|C,0.5296231888,-0.9282287353, 1.7200426932|C,-0.7590314454,-1.4632905667,1.9055491011|H,1.3828624115 ,-1.6031957467,1.7854293891|H,0.7411425082,0.0521192914,2.1433768536|H ,-0.8932157308,-2.5314489652,1.7316136858|C,-1.8890674038,-0.633821594 1,1.7779034498|H,-2.8751179032,-1.0851345981,1.8869540203|H,-1.8395950 177,0.3660436562,2.2054619537||Version=EM64W-G09RevD.01|State=1-A|HF=- 234.556931|RMSD=8.613e-009|RMSF=1.320e-005|Dipole=0.0000614,-0.0000468 ,0.000068|Quadrupole=1.9158676,1.2226083,-3.1384759,-0.0532826,0.04148 26,1.338973|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:16:23 2016.