Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\r eact_antidftopt Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- react_antidftopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60049 1.19909 1.41401 H -0.96752 0.22574 1.66454 H -0.93509 1.90544 2.14477 C 0.93915 1.17645 1.38924 C 1.63909 1.45102 2.51675 H 1.45626 0.94393 0.48181 H 2.70883 1.43529 2.49954 H 1.12198 1.68354 3.42418 C -1.13028 1.60602 0.02645 H -0.79567 0.89968 -0.70431 H -0.76324 2.57938 -0.22408 C -2.66991 1.62866 0.05122 C -3.36985 1.35409 -1.07629 H -3.18702 1.86118 0.95865 H -4.43959 1.36983 -1.05908 H -2.85274 1.12158 -1.98372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3552 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 30.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 150.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -60.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -180.0 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -0.0002 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D19 D(6,4,5,8) 179.9998 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600485 1.199090 1.414010 2 1 0 -0.967520 0.225736 1.664543 3 1 0 -0.935094 1.905437 2.144771 4 6 0 0.939149 1.176450 1.389243 5 6 0 1.639085 1.451019 2.516748 6 1 0 1.456260 0.943932 0.481811 7 1 0 2.708831 1.435288 2.499539 8 1 0 1.121975 1.683540 3.424179 9 6 0 -1.130278 1.606023 0.026449 10 1 0 -0.795669 0.899676 -0.704312 11 1 0 -0.763243 2.579377 -0.224084 12 6 0 -2.669912 1.628663 0.051216 13 6 0 -3.369848 1.354094 -1.076289 14 1 0 -3.187022 1.861181 0.958648 15 1 0 -4.439594 1.369827 -1.059081 16 1 0 -2.852738 1.121575 -1.983720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 C 2.509019 3.003658 2.640315 1.355200 0.000000 6 H 2.272510 2.790944 3.067328 1.070000 2.105120 7 H 3.490808 3.959267 3.691218 2.105120 1.070000 8 H 2.691159 3.096369 2.432624 2.105120 1.070000 9 C 1.540000 2.148263 2.148263 2.514809 3.727598 10 H 2.148263 2.468846 3.024610 2.732978 4.075197 11 H 2.148263 3.024610 2.468846 2.732978 3.815302 12 C 2.514809 2.732978 2.732978 3.875582 4.967682 13 C 3.727598 3.815302 4.075197 4.967682 6.165121 14 H 2.708485 2.845902 2.545589 4.204707 5.087949 15 H 4.569911 4.558769 4.778395 5.912915 7.052906 16 H 4.077159 4.203142 4.619116 5.075263 6.367042 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 2.708485 4.569911 4.077158 0.000000 10 H 2.545589 4.778395 4.619116 1.070000 0.000000 11 H 2.845902 4.558768 4.203141 1.070000 1.747303 12 C 4.204707 5.912915 5.075263 1.540000 2.148263 13 C 5.087949 7.052906 6.367042 2.509019 2.640315 14 H 4.756972 6.108749 4.967681 2.272510 3.067328 15 H 6.108750 7.985490 7.150460 3.490808 3.691219 16 H 4.967681 7.150460 6.734948 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 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 -0.604112 -0.413094 0.239379 2 1 0 -0.453883 -0.707970 1.256915 3 1 0 -0.705598 -1.284487 -0.373218 4 6 0 -1.882488 0.439273 0.135327 5 6 0 -3.077006 -0.156562 -0.098496 6 1 0 -1.827576 1.501943 0.247648 7 1 0 -3.965228 0.435667 -0.170791 8 1 0 -3.131918 -1.219232 -0.210819 9 6 0 0.604112 0.413094 -0.239379 10 1 0 0.705598 1.284487 0.373218 11 1 0 0.453883 0.707970 -1.256915 12 6 0 1.882488 -0.439273 -0.135327 13 6 0 3.077006 0.156562 0.098496 14 1 0 1.827576 -1.501943 -0.247647 15 1 0 3.965229 -0.435667 0.170789 16 1 0 3.131918 1.219232 0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753044 1.3077883 1.2564107 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458806795 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= 74 RedAO= T EigKep= 4.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.547701450 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0052 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18335 -10.18335 -10.17590 -10.17577 -10.16764 Alpha occ. eigenvalues -- -10.16764 -0.81012 -0.76709 -0.71229 -0.62570 Alpha occ. eigenvalues -- -0.56938 -0.55063 -0.47175 -0.46425 -0.44507 Alpha occ. eigenvalues -- -0.41303 -0.39952 -0.37626 -0.35800 -0.34960 Alpha occ. eigenvalues -- -0.32033 -0.25036 -0.24737 Alpha virt. eigenvalues -- 0.01277 0.02468 0.11891 0.11962 0.12548 Alpha virt. eigenvalues -- 0.14381 0.15245 0.16335 0.18393 0.20360 Alpha virt. eigenvalues -- 0.20684 0.21285 0.25724 0.27878 0.31093 Alpha virt. eigenvalues -- 0.35045 0.35208 0.51348 0.54895 0.56336 Alpha virt. eigenvalues -- 0.56459 0.58345 0.60368 0.61910 0.63902 Alpha virt. eigenvalues -- 0.67198 0.68624 0.69573 0.70436 0.71410 Alpha virt. eigenvalues -- 0.76976 0.79502 0.82801 0.87569 0.88456 Alpha virt. eigenvalues -- 0.92842 0.93834 0.96346 0.97033 0.97808 Alpha virt. eigenvalues -- 0.99085 1.00548 1.03418 1.04466 1.15630 Alpha virt. eigenvalues -- 1.17619 1.23989 1.31020 1.32128 1.34336 Alpha virt. eigenvalues -- 1.66857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118384 0.376989 0.383628 0.339801 -0.039615 -0.052077 2 H 0.376989 0.591452 -0.035982 -0.039607 -0.003554 0.001408 3 H 0.383628 -0.035982 0.592384 -0.041638 -0.005696 0.004105 4 C 0.339801 -0.039607 -0.041638 4.896748 0.625726 0.376092 5 C -0.039615 -0.003554 -0.005696 0.625726 5.022699 -0.047573 6 H -0.052077 0.001408 0.004105 0.376092 -0.047573 0.601436 7 H 0.004954 -0.000198 0.000153 -0.028214 0.366412 -0.006856 8 H -0.012373 0.000689 0.004584 -0.041042 0.378144 0.005610 9 C 0.307493 -0.044878 -0.042865 -0.040136 0.002540 -0.002965 10 H -0.042865 -0.005611 0.005405 -0.002218 0.000189 0.003533 11 H -0.044878 0.006182 -0.005611 0.000206 0.000478 0.000136 12 C -0.040136 0.000206 -0.002218 0.004792 -0.000187 0.000249 13 C 0.002540 0.000478 0.000189 -0.000187 0.000003 -0.000007 14 H -0.002965 0.000136 0.003533 0.000249 -0.000007 0.000010 15 H -0.000181 -0.000022 0.000009 0.000002 0.000000 0.000000 16 H 0.000303 0.000018 0.000006 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004954 -0.012373 0.307493 -0.042865 -0.044878 -0.040136 2 H -0.000198 0.000689 -0.044878 -0.005611 0.006182 0.000206 3 H 0.000153 0.004584 -0.042865 0.005405 -0.005611 -0.002218 4 C -0.028214 -0.041042 -0.040136 -0.002218 0.000206 0.004792 5 C 0.366412 0.378144 0.002540 0.000189 0.000478 -0.000187 6 H -0.006856 0.005610 -0.002965 0.003533 0.000136 0.000249 7 H 0.583942 -0.039752 -0.000181 0.000009 -0.000022 0.000002 8 H -0.039752 0.583635 0.000303 0.000006 0.000018 0.000001 9 C -0.000181 0.000303 5.118384 0.383628 0.376989 0.339801 10 H 0.000009 0.000006 0.383628 0.592384 -0.035982 -0.041638 11 H -0.000022 0.000018 0.376989 -0.035982 0.591452 -0.039607 12 C 0.000002 0.000001 0.339801 -0.041638 -0.039607 4.896748 13 C 0.000000 0.000000 -0.039615 -0.005696 -0.003554 0.625726 14 H 0.000000 0.000000 -0.052077 0.004105 0.001408 0.376092 15 H 0.000000 0.000000 0.004954 0.000153 -0.000198 -0.028214 16 H 0.000000 0.000000 -0.012373 0.004584 0.000689 -0.041042 13 14 15 16 1 C 0.002540 -0.002965 -0.000181 0.000303 2 H 0.000478 0.000136 -0.000022 0.000018 3 H 0.000189 0.003533 0.000009 0.000006 4 C -0.000187 0.000249 0.000002 0.000001 5 C 0.000003 -0.000007 0.000000 0.000000 6 H -0.000007 0.000010 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.039615 -0.052077 0.004954 -0.012373 10 H -0.005696 0.004105 0.000153 0.004584 11 H -0.003554 0.001408 -0.000198 0.000689 12 C 0.625726 0.376092 -0.028214 -0.041042 13 C 5.022699 -0.047573 0.366412 0.378144 14 H -0.047573 0.601436 -0.006856 0.005610 15 H 0.366412 -0.006856 0.583942 -0.039752 16 H 0.378144 0.005610 -0.039752 0.583635 Mulliken charges: 1 1 C -0.299002 2 H 0.152295 3 H 0.140014 4 C -0.050575 5 C -0.299559 6 H 0.116897 7 H 0.119751 8 H 0.120179 9 C -0.299002 10 H 0.140014 11 H 0.152295 12 C -0.050575 13 C -0.299559 14 H 0.116897 15 H 0.119751 16 H 0.120179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006693 4 C 0.066322 5 C -0.059629 9 C -0.006693 12 C 0.066322 13 C -0.059629 Electronic spatial extent (au): = 947.2658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2046 YY= -35.6067 ZZ= -40.6271 XY= -0.2770 XZ= 0.5157 YZ= 0.6273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7252 YY= 2.8728 ZZ= -2.1476 XY= -0.2770 XZ= 0.5157 YZ= 0.6273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1092.5956 YYYY= -109.5189 ZZZZ= -62.4673 XXXY= -11.5916 XXXZ= 13.9022 YYYX= 0.1092 YYYZ= 2.6528 ZZZX= -0.7683 ZZZY= -0.7520 XXYY= -193.3894 XXZZ= -222.6675 YYZZ= -30.0333 XXYZ= 2.8193 YYXZ= 0.6178 ZZXY= 1.0225 N-N= 2.109458806795D+02 E-N=-9.648268454699D+02 KE= 2.333336797790D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036480171 0.005134624 -0.031977364 2 1 -0.008807426 -0.017027518 0.005354232 3 1 -0.005586807 0.009188114 0.014438749 4 6 -0.010570892 0.009275946 0.044402154 5 6 -0.010225362 -0.007381480 -0.033198787 6 1 0.002891939 -0.004193854 -0.012731970 7 1 0.011603060 0.000799589 0.005205169 8 1 -0.001493430 0.003425743 0.011832077 9 6 -0.036480162 -0.005134652 0.031977373 10 1 0.005586807 -0.009188114 -0.014438749 11 1 0.008807420 0.017027520 -0.005354234 12 6 0.010570886 -0.009275999 -0.044402142 13 6 0.010225358 0.007381748 0.033198725 14 1 -0.002891939 0.004193842 0.012731973 15 1 -0.011603055 -0.000799685 -0.005205145 16 1 0.001493432 -0.003425826 -0.011832061 ------------------------------------------------------------------- Cartesian Forces: Max 0.044402154 RMS 0.017120809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019766452 RMS 0.007940592 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.45506456D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04919104 RMS(Int)= 0.00115969 Iteration 2 RMS(Cart)= 0.00142627 RMS(Int)= 0.00016105 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R2 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R3 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R4 2.91018 0.00812 0.00000 0.02708 0.02708 2.93725 R5 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R6 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R7 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 R8 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 R9 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R10 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R11 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R12 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R13 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R14 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 R15 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 A1 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A2 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A3 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A4 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A5 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A6 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A7 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A8 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A9 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A10 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A11 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A12 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 A13 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A14 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A15 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A16 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A17 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A18 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A19 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A20 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A21 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A22 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A23 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A24 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 D1 -1.57080 0.00113 0.00000 -0.01955 -0.01949 -1.59029 D2 1.57080 0.00105 0.00000 -0.02251 -0.02242 1.54838 D3 0.52360 -0.00292 0.00000 -0.06432 -0.06419 0.45941 D4 -2.61799 -0.00300 0.00000 -0.06728 -0.06712 -2.68512 D5 2.61799 -0.00023 0.00000 -0.03828 -0.03852 2.57947 D6 -0.52360 -0.00031 0.00000 -0.04124 -0.04145 -0.56505 D7 -1.04720 -0.00319 0.00000 -0.04166 -0.04171 -1.08891 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 -0.00221 0.00000 -0.02649 -0.02631 1.02089 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 0.00319 0.00000 0.04166 0.04171 1.08891 D12 -1.04720 0.00098 0.00000 0.01517 0.01541 -1.03179 D13 1.04720 -0.00098 0.00000 -0.01517 -0.01541 1.03179 D14 -1.04720 0.00221 0.00000 0.02649 0.02631 -1.02089 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 -0.00036 0.00000 -0.00921 -0.00923 3.13236 D17 0.00000 -0.00041 0.00000 -0.01055 -0.01057 -0.01057 D18 0.00000 -0.00028 0.00000 -0.00625 -0.00622 -0.00622 D19 3.14159 -0.00034 0.00000 -0.00759 -0.00756 3.13402 D20 -2.61799 0.00023 0.00000 0.03828 0.03852 -2.57947 D21 0.52360 0.00031 0.00000 0.04124 0.04145 0.56505 D22 -0.52360 0.00292 0.00000 0.06432 0.06419 -0.45941 D23 2.61799 0.00300 0.00000 0.06728 0.06712 2.68512 D24 1.57080 -0.00113 0.00000 0.01955 0.01949 1.59029 D25 -1.57080 -0.00105 0.00000 0.02251 0.02242 -1.54838 D26 -3.14159 0.00036 0.00000 0.00920 0.00922 -3.13236 D27 0.00000 0.00041 0.00000 0.01055 0.01057 0.01057 D28 0.00000 0.00028 0.00000 0.00624 0.00622 0.00622 D29 -3.14159 0.00034 0.00000 0.00759 0.00757 -3.13402 Item Value Threshold Converged? Maximum Force 0.019766 0.000450 NO RMS Force 0.007941 0.000300 NO Maximum Displacement 0.131172 0.001800 NO RMS Displacement 0.048477 0.001200 NO Predicted change in Energy=-7.861517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579355 1.187953 1.410242 2 1 0 -0.956900 0.186248 1.650116 3 1 0 -0.936052 1.875903 2.182708 4 6 0 0.945999 1.175190 1.442801 5 6 0 1.672983 1.456773 2.534736 6 1 0 1.453670 0.917356 0.515772 7 1 0 2.758137 1.427315 2.514777 8 1 0 1.191388 1.723815 3.470454 9 6 0 -1.151408 1.617160 0.030217 10 1 0 -0.794711 0.929211 -0.742249 11 1 0 -0.773862 2.618866 -0.209657 12 6 0 -2.676762 1.629923 -0.002342 13 6 0 -3.403745 1.348341 -1.094277 14 1 0 -3.184433 1.887757 0.924687 15 1 0 -4.488900 1.377798 -1.074318 16 1 0 -2.922151 1.081298 -2.029995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097039 0.000000 3 H 1.094172 1.771729 0.000000 4 C 1.525755 2.154533 2.140229 0.000000 5 C 2.531753 3.051732 2.665831 1.341684 0.000000 6 H 2.237519 2.762627 3.067289 1.087930 2.101258 7 H 3.523655 4.011158 3.736112 2.120506 1.085738 8 H 2.768962 3.208253 2.491470 2.114848 1.085731 9 C 1.554328 2.170119 2.178657 2.567070 3.778296 10 H 2.178657 2.510321 3.077594 2.804464 4.135996 11 H 2.170119 3.067554 2.510321 2.787963 3.856061 12 C 2.567070 2.787963 2.804464 3.926782 5.038553 13 C 3.778296 3.856061 4.135996 5.038553 6.241367 14 H 2.740789 2.895390 2.576426 4.223347 5.135415 15 H 4.636122 4.617072 4.845519 5.992918 7.141449 16 H 4.163568 4.266913 4.724707 5.199203 6.487912 6 7 8 9 10 6 H 0.000000 7 H 2.440843 0.000000 8 H 3.073974 1.859013 0.000000 9 C 2.740789 4.636122 4.163569 0.000000 10 H 2.576426 4.845519 4.724707 1.094172 0.000000 11 H 2.895390 4.617072 4.266913 1.097039 1.771729 12 C 4.223347 5.992918 5.199203 1.525755 2.140229 13 C 5.135415 7.141449 6.487912 2.531753 2.665831 14 H 4.756142 6.168835 5.065137 2.237519 3.067289 15 H 6.168835 8.087249 7.282881 3.523655 3.736112 16 H 5.065137 7.282881 6.898476 2.768962 2.491470 11 12 13 14 15 11 H 0.000000 12 C 2.154533 0.000000 13 C 3.051732 1.341684 0.000000 14 H 2.762627 1.087930 2.101258 0.000000 15 H 4.011158 2.120506 1.085738 2.440843 0.000000 16 H 3.208253 2.114848 1.085731 3.073974 1.859014 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 -0.621597 -0.392651 0.251844 2 1 0 -0.458110 -0.673386 1.299677 3 1 0 -0.731829 -1.312842 -0.329801 4 6 0 -1.915620 0.407674 0.138218 5 6 0 -3.115775 -0.141544 -0.102830 6 1 0 -1.838034 1.485264 0.266165 7 1 0 -4.013172 0.466188 -0.167393 8 1 0 -3.219740 -1.213375 -0.241328 9 6 0 0.621597 0.392651 -0.251844 10 1 0 0.731829 1.312842 0.329801 11 1 0 0.458110 0.673386 -1.299677 12 6 0 1.915620 -0.407674 -0.138218 13 6 0 3.115775 0.141544 0.102830 14 1 0 1.838034 -1.485264 -0.266165 15 1 0 4.013172 -0.466188 0.167394 16 1 0 3.219740 1.213375 0.241329 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0149568 1.2692268 1.2253700 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4046466250 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= 74 RedAO= T EigKep= 4.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003603 0.000004 0.000829 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.556162488 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0062 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 0.009117237 0.001910947 -0.008612075 2 1 -0.001851874 -0.001439419 0.000893803 3 1 -0.002926920 -0.000583463 0.002598943 4 6 -0.005259937 0.002244391 0.006110524 5 6 -0.002312946 -0.000921547 -0.007287937 6 1 -0.000003527 -0.001741341 -0.001829344 7 1 -0.000089810 0.000144915 0.001926716 8 1 0.001642910 0.000770103 0.001987797 9 6 -0.009117240 -0.001910925 0.008612068 10 1 0.002926919 0.000583463 -0.002598943 11 1 0.001851883 0.001439417 -0.000893802 12 6 0.005259937 -0.002244433 -0.006110513 13 6 0.002312943 0.000921536 0.007287941 14 1 0.000003527 0.001741358 0.001829339 15 1 0.000089809 -0.000144908 -0.001926720 16 1 -0.001642911 -0.000770093 -0.001987799 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117240 RMS 0.003705991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006003859 RMS 0.001858083 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.46D-03 DEPred=-7.86D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4971D-01 Trust test= 1.08D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03942 Eigenvalues --- 0.03943 0.05187 0.05306 0.09239 0.09278 Eigenvalues --- 0.12785 0.12843 0.14928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.20604 0.21997 Eigenvalues --- 0.22000 0.23099 0.27543 0.28519 0.29232 Eigenvalues --- 0.36776 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38595 Eigenvalues --- 0.53272 0.53930 RFO step: Lambda=-2.67495823D-03 EMin= 2.34238625D-03 Quartic linear search produced a step of 0.22560. Iteration 1 RMS(Cart)= 0.09597158 RMS(Int)= 0.00357121 Iteration 2 RMS(Cart)= 0.00469795 RMS(Int)= 0.00006088 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00006041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07310 0.00215 0.01153 -0.00039 0.01113 2.08424 R2 2.06768 0.00242 0.01031 0.00126 0.01156 2.07925 R3 2.88326 -0.00600 -0.00607 -0.02128 -0.02735 2.85591 R4 2.93725 -0.00447 0.00611 -0.02259 -0.01648 2.92078 R5 2.53542 -0.00316 -0.00576 -0.00340 -0.00916 2.52626 R6 2.05589 0.00197 0.00764 0.00150 0.00914 2.06503 R7 2.05175 -0.00013 0.00671 -0.00466 0.00205 2.05380 R8 2.05174 0.00117 0.00671 -0.00048 0.00623 2.05797 R9 2.06768 0.00242 0.01031 0.00126 0.01156 2.07925 R10 2.07310 0.00215 0.01153 -0.00039 0.01113 2.08424 R11 2.88326 -0.00600 -0.00607 -0.02128 -0.02735 2.85591 R12 2.53542 -0.00316 -0.00576 -0.00340 -0.00916 2.52626 R13 2.05589 0.00197 0.00764 0.00150 0.00914 2.06503 R14 2.05175 -0.00013 0.00671 -0.00466 0.00205 2.05380 R15 2.05174 0.00117 0.00671 -0.00048 0.00623 2.05797 A1 1.88341 -0.00131 -0.00614 -0.01914 -0.02539 1.85802 A2 1.90896 0.00058 -0.00038 0.00514 0.00474 1.91370 A3 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A4 1.89242 0.00160 -0.00411 0.02362 0.01936 1.91178 A5 1.91051 -0.00009 -0.00003 -0.00012 -0.00033 1.91018 A6 1.97056 -0.00117 0.01352 -0.01023 0.00316 1.97372 A7 2.16194 0.00330 0.01524 0.00814 0.02334 2.18528 A8 2.03792 -0.00271 -0.01274 -0.00860 -0.02138 2.01654 A9 2.08332 -0.00060 -0.00250 0.00042 -0.00212 2.08121 A10 2.11870 0.00094 0.00548 0.00345 0.00893 2.12763 A11 2.10910 0.00200 0.00332 0.01268 0.01600 2.12510 A12 2.05538 -0.00294 -0.00880 -0.01612 -0.02493 2.03046 A13 1.91051 -0.00009 -0.00003 -0.00012 -0.00033 1.91018 A14 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A15 1.97056 -0.00117 0.01352 -0.01023 0.00316 1.97372 A16 1.88341 -0.00131 -0.00614 -0.01914 -0.02539 1.85802 A17 1.89242 0.00160 -0.00411 0.02362 0.01936 1.91178 A18 1.90896 0.00058 -0.00038 0.00514 0.00474 1.91370 A19 2.16194 0.00330 0.01524 0.00814 0.02334 2.18528 A20 2.03792 -0.00271 -0.01274 -0.00860 -0.02138 2.01654 A21 2.08332 -0.00060 -0.00250 0.00042 -0.00212 2.08121 A22 2.11870 0.00094 0.00548 0.00345 0.00893 2.12763 A23 2.10910 0.00200 0.00332 0.01268 0.01600 2.12510 A24 2.05538 -0.00294 -0.00880 -0.01612 -0.02493 2.03046 D1 -1.59029 -0.00050 -0.00440 -0.15708 -0.16148 -1.75176 D2 1.54838 -0.00070 -0.00506 -0.17289 -0.17788 1.37050 D3 0.45941 -0.00084 -0.01448 -0.16369 -0.17823 0.28117 D4 -2.68512 -0.00104 -0.01514 -0.17950 -0.19464 -2.87976 D5 2.57947 -0.00060 -0.00869 -0.15397 -0.16271 2.41677 D6 -0.56505 -0.00080 -0.00935 -0.16979 -0.17911 -0.74416 D7 -1.08891 -0.00142 -0.00941 -0.02304 -0.03242 -1.12133 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.02089 -0.00023 -0.00593 0.00013 -0.00574 1.01516 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.08891 0.00142 0.00941 0.02304 0.03242 1.12133 D12 -1.03179 0.00119 0.00348 0.02318 0.02668 -1.00510 D13 1.03179 -0.00119 -0.00348 -0.02318 -0.02668 1.00510 D14 -1.02089 0.00023 0.00593 -0.00013 0.00574 -1.01516 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.13236 -0.00043 -0.00208 -0.02011 -0.02224 3.11013 D17 -0.01057 -0.00033 -0.00238 -0.01559 -0.01802 -0.02859 D18 -0.00622 -0.00022 -0.00140 -0.00389 -0.00525 -0.01147 D19 3.13402 -0.00011 -0.00171 0.00063 -0.00103 3.13300 D20 -2.57947 0.00060 0.00869 0.15397 0.16270 -2.41677 D21 0.56505 0.00080 0.00935 0.16979 0.17911 0.74416 D22 -0.45941 0.00084 0.01448 0.16369 0.17823 -0.28117 D23 2.68512 0.00104 0.01514 0.17950 0.19464 2.87976 D24 1.59029 0.00050 0.00440 0.15708 0.16148 1.75176 D25 -1.54838 0.00070 0.00506 0.17289 0.17788 -1.37050 D26 -3.13236 0.00043 0.00208 0.02011 0.02224 -3.11013 D27 0.01057 0.00033 0.00238 0.01559 0.01802 0.02859 D28 0.00622 0.00022 0.00140 0.00389 0.00525 0.01147 D29 -3.13402 0.00011 0.00171 -0.00063 0.00103 -3.13300 Item Value Threshold Converged? Maximum Force 0.006004 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.259664 0.001800 NO RMS Displacement 0.096173 0.001200 NO Predicted change in Energy=-1.891773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588209 1.134477 1.389957 2 1 0 -0.967779 0.109792 1.539633 3 1 0 -0.986131 1.738495 2.219089 4 6 0 0.921988 1.130333 1.447076 5 6 0 1.654239 1.491897 2.505478 6 1 0 1.426717 0.782839 0.542292 7 1 0 2.739828 1.440789 2.497365 8 1 0 1.194355 1.851640 3.424757 9 6 0 -1.142554 1.670636 0.050502 10 1 0 -0.744632 1.066619 -0.778630 11 1 0 -0.762984 2.695322 -0.099175 12 6 0 -2.652750 1.674781 -0.006617 13 6 0 -3.385001 1.313216 -1.065019 14 1 0 -3.157480 2.022275 0.898167 15 1 0 -4.470591 1.364325 -1.056906 16 1 0 -2.925117 0.953474 -1.984299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102931 0.000000 3 H 1.100291 1.764843 0.000000 4 C 1.511282 2.149718 2.146341 0.000000 5 C 2.529962 3.117378 2.667280 1.336837 0.000000 6 H 2.214072 2.679794 3.089784 1.092767 2.099674 7 H 3.520797 4.054029 3.748178 2.122271 1.086822 8 H 2.798619 3.355972 2.494184 2.122661 1.089028 9 C 1.545608 2.164323 2.175280 2.550427 3.725708 10 H 2.175280 2.517868 3.081568 2.781268 4.089108 11 H 2.164323 3.067996 2.517868 2.771139 3.751721 12 C 2.550427 2.771139 2.781268 3.897230 4.989411 13 C 3.725709 3.751721 4.089108 4.989411 6.178537 14 H 2.762462 2.977224 2.557366 4.211759 5.100724 15 H 4.594873 4.537132 4.797250 5.950175 7.086635 16 H 4.108468 4.118382 4.695146 5.158084 6.435720 6 7 8 9 10 6 H 0.000000 7 H 2.445296 0.000000 8 H 3.083008 1.848606 0.000000 9 C 2.762462 4.594873 4.108467 0.000000 10 H 2.557366 4.797250 4.695146 1.100291 0.000000 11 H 2.977224 4.537131 4.118382 1.102931 1.764843 12 C 4.211759 5.950175 5.158084 1.511282 2.146341 13 C 5.100724 7.086635 6.435720 2.529962 2.667280 14 H 4.762112 6.137899 5.035002 2.214072 3.089784 15 H 6.137899 8.039206 7.239779 3.520797 3.748178 16 H 5.035001 7.239779 6.858180 2.798619 2.494184 11 12 13 14 15 11 H 0.000000 12 C 2.149718 0.000000 13 C 3.117378 1.336837 0.000000 14 H 2.679794 1.092767 2.099674 0.000000 15 H 4.054029 2.122271 1.086822 2.445296 0.000000 16 H 3.355972 2.122661 1.089028 3.083008 1.848606 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 -0.602784 -0.356992 0.326243 2 1 0 -0.386879 -0.497008 1.398734 3 1 0 -0.709107 -1.363925 -0.104360 4 6 0 -1.899718 0.401663 0.163827 5 6 0 -3.083112 -0.148202 -0.126621 6 1 0 -1.836508 1.481483 0.319177 7 1 0 -3.989564 0.446520 -0.203007 8 1 0 -3.191563 -1.218315 -0.297147 9 6 0 0.602784 0.356992 -0.326243 10 1 0 0.709107 1.363925 0.104360 11 1 0 0.386879 0.497008 -1.398734 12 6 0 1.899718 -0.401663 -0.163827 13 6 0 3.083112 0.148202 0.126620 14 1 0 1.836508 -1.481483 -0.319177 15 1 0 3.989564 -0.446520 0.203006 16 1 0 3.191563 1.218315 0.297147 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3575213 1.2885692 1.2517530 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2183658462 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= 74 RedAO= T EigKep= 4.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.029269 -0.000909 -0.001046 Ang= 3.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.558350547 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0061 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 0.000577292 0.000131514 0.001419817 2 1 0.000404696 0.000690701 -0.000542899 3 1 0.000089343 -0.001233400 -0.000110281 4 6 -0.001526294 -0.001458115 -0.001396695 5 6 0.000981437 0.001371361 0.001138949 6 1 -0.000283819 -0.000603710 0.000876411 7 1 -0.000598590 0.000405111 0.000051698 8 1 0.000496683 -0.000401695 -0.000593349 9 6 -0.000577291 -0.000131527 -0.001419814 10 1 -0.000089343 0.001233398 0.000110280 11 1 -0.000404703 -0.000690701 0.000542899 12 6 0.001526297 0.001458149 0.001396683 13 6 -0.000981435 -0.001371363 -0.001138948 14 1 0.000283819 0.000603698 -0.000876406 15 1 0.000598590 -0.000405113 -0.000051696 16 1 -0.000496683 0.000401692 0.000593349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526297 RMS 0.000863358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328781 RMS 0.000520812 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.19D-03 DEPred=-1.89D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8636D+00 Trust test= 1.16D+00 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00237 0.00237 0.01255 0.01289 Eigenvalues --- 0.02681 0.02681 0.02681 0.02747 0.03842 Eigenvalues --- 0.03863 0.05213 0.05290 0.09289 0.09407 Eigenvalues --- 0.12838 0.12900 0.15253 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16049 0.20788 0.21944 Eigenvalues --- 0.22000 0.23058 0.27382 0.28519 0.30843 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.39065 Eigenvalues --- 0.53930 0.54496 RFO step: Lambda=-1.00647495D-03 EMin= 1.52693570D-03 Quartic linear search produced a step of 0.52816. Iteration 1 RMS(Cart)= 0.10835237 RMS(Int)= 0.01181762 Iteration 2 RMS(Cart)= 0.01574820 RMS(Int)= 0.00010103 Iteration 3 RMS(Cart)= 0.00012895 RMS(Int)= 0.00003652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08424 -0.00086 0.00588 -0.00500 0.00088 2.08512 R2 2.07925 -0.00079 0.00611 -0.00503 0.00107 2.08032 R3 2.85591 -0.00093 -0.01444 0.00273 -0.01171 2.84420 R4 2.92078 0.00116 -0.00870 0.01111 0.00241 2.92319 R5 2.52626 0.00133 -0.00484 0.00535 0.00052 2.52677 R6 2.06503 -0.00067 0.00483 -0.00419 0.00064 2.06567 R7 2.05380 -0.00062 0.00108 -0.00207 -0.00099 2.05281 R8 2.05797 -0.00084 0.00329 -0.00411 -0.00081 2.05715 R9 2.07925 -0.00079 0.00611 -0.00503 0.00107 2.08032 R10 2.08424 -0.00086 0.00588 -0.00500 0.00088 2.08512 R11 2.85591 -0.00093 -0.01444 0.00273 -0.01171 2.84420 R12 2.52626 0.00133 -0.00484 0.00535 0.00052 2.52677 R13 2.06503 -0.00067 0.00483 -0.00419 0.00064 2.06567 R14 2.05380 -0.00062 0.00108 -0.00207 -0.00099 2.05281 R15 2.05797 -0.00084 0.00329 -0.00411 -0.00081 2.05715 A1 1.85802 -0.00019 -0.01341 0.00345 -0.00996 1.84806 A2 1.91370 -0.00008 0.00250 -0.00420 -0.00168 1.91202 A3 1.89279 0.00019 -0.00176 0.00118 -0.00060 1.89219 A4 1.91178 0.00020 0.01023 -0.00291 0.00728 1.91906 A5 1.91018 0.00017 -0.00017 0.00320 0.00292 1.91310 A6 1.97372 -0.00029 0.00167 -0.00043 0.00119 1.97491 A7 2.18528 0.00022 0.01233 -0.00338 0.00886 2.19414 A8 2.01654 -0.00006 -0.01129 0.00444 -0.00693 2.00961 A9 2.08121 -0.00016 -0.00112 -0.00056 -0.00177 2.07944 A10 2.12763 0.00013 0.00472 -0.00076 0.00395 2.13158 A11 2.12510 0.00010 0.00845 -0.00339 0.00505 2.13014 A12 2.03046 -0.00023 -0.01317 0.00417 -0.00900 2.02146 A13 1.91018 0.00017 -0.00017 0.00320 0.00292 1.91310 A14 1.89279 0.00019 -0.00176 0.00118 -0.00060 1.89219 A15 1.97372 -0.00029 0.00167 -0.00043 0.00119 1.97491 A16 1.85802 -0.00019 -0.01341 0.00345 -0.00996 1.84806 A17 1.91178 0.00020 0.01023 -0.00291 0.00728 1.91906 A18 1.91370 -0.00008 0.00250 -0.00420 -0.00168 1.91202 A19 2.18528 0.00022 0.01233 -0.00338 0.00886 2.19414 A20 2.01654 -0.00006 -0.01129 0.00444 -0.00693 2.00961 A21 2.08121 -0.00016 -0.00112 -0.00056 -0.00177 2.07944 A22 2.12763 0.00013 0.00472 -0.00076 0.00395 2.13158 A23 2.12510 0.00010 0.00845 -0.00339 0.00505 2.13014 A24 2.03046 -0.00023 -0.01317 0.00417 -0.00900 2.02146 D1 -1.75176 -0.00067 -0.08528 -0.14771 -0.23299 -1.98475 D2 1.37050 -0.00043 -0.09395 -0.11728 -0.21121 1.15929 D3 0.28117 -0.00083 -0.09414 -0.14762 -0.24181 0.03937 D4 -2.87976 -0.00059 -0.10280 -0.11719 -0.22003 -3.09978 D5 2.41677 -0.00067 -0.08593 -0.14592 -0.23183 2.18494 D6 -0.74416 -0.00043 -0.09460 -0.11549 -0.21005 -0.95421 D7 -1.12133 -0.00003 -0.01712 0.00649 -0.01061 -1.13194 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.01516 0.00016 -0.00303 0.00478 0.00177 1.01693 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.12133 0.00003 0.01712 -0.00649 0.01061 1.13194 D12 -1.00510 0.00019 0.01409 -0.00171 0.01238 -0.99272 D13 1.00510 -0.00019 -0.01409 0.00171 -0.01238 0.99272 D14 -1.01516 -0.00016 0.00303 -0.00478 -0.00177 -1.01693 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.11013 0.00042 -0.01175 0.03452 0.02276 3.13289 D17 -0.02859 0.00025 -0.00952 0.02482 0.01530 -0.01330 D18 -0.01147 0.00017 -0.00277 0.00300 0.00023 -0.01124 D19 3.13300 0.00000 -0.00054 -0.00670 -0.00723 3.12576 D20 -2.41677 0.00067 0.08593 0.14592 0.23183 -2.18494 D21 0.74416 0.00043 0.09460 0.11549 0.21005 0.95421 D22 -0.28117 0.00083 0.09414 0.14762 0.24181 -0.03937 D23 2.87976 0.00059 0.10280 0.11719 0.22003 3.09978 D24 1.75176 0.00067 0.08528 0.14771 0.23299 1.98475 D25 -1.37050 0.00043 0.09395 0.11727 0.21121 -1.15929 D26 -3.11013 -0.00042 0.01175 -0.03452 -0.02276 -3.13289 D27 0.02859 -0.00025 0.00952 -0.02482 -0.01530 0.01330 D28 0.01147 -0.00017 0.00277 -0.00300 -0.00023 0.01124 D29 -3.13300 0.00000 0.00054 0.00670 0.00723 -3.12576 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.332894 0.001800 NO RMS Displacement 0.122541 0.001200 NO Predicted change in Energy=-1.224029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600979 1.063426 1.363109 2 1 0 -0.981239 0.028044 1.392660 3 1 0 -1.024529 1.565320 2.246623 4 6 0 0.901511 1.050861 1.450533 5 6 0 1.628346 1.529786 2.465525 6 1 0 1.412938 0.606679 0.592613 7 1 0 2.713629 1.483216 2.471431 8 1 0 1.168969 1.994735 3.336065 9 6 0 -1.129783 1.741688 0.077350 10 1 0 -0.706233 1.239793 -0.806164 11 1 0 -0.749524 2.777070 0.047799 12 6 0 -2.632274 1.754252 -0.010074 13 6 0 -3.359108 1.275328 -1.025066 14 1 0 -3.143700 2.198435 0.847846 15 1 0 -4.444392 1.321898 -1.030972 16 1 0 -2.899731 0.810379 -1.895606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103397 0.000000 3 H 1.100859 1.759076 0.000000 4 C 1.505085 2.143421 2.146639 0.000000 5 C 2.530357 3.196279 2.662128 1.337111 0.000000 6 H 2.204120 2.589782 3.097739 1.093106 2.099125 7 H 3.520118 4.115012 3.745812 2.124367 1.086298 8 H 2.809378 3.502583 2.486506 2.125479 1.088597 9 C 1.546884 2.165337 2.178975 2.547358 3.654526 10 H 2.178975 2.525627 3.086550 2.777269 4.029678 11 H 2.165337 3.069118 2.525627 2.770086 3.613223 12 C 2.547358 2.770086 2.777269 3.887901 4.932733 13 C 3.654526 3.613223 4.029678 4.932733 6.092920 14 H 2.831814 3.111858 2.616925 4.247810 5.082952 15 H 4.535444 4.420574 4.743136 5.900001 7.010481 16 H 3.995937 3.886561 4.609163 5.069904 6.327756 6 7 8 9 10 6 H 0.000000 7 H 2.447462 0.000000 8 H 3.084274 1.842612 0.000000 9 C 2.831814 4.535444 3.995937 0.000000 10 H 2.616925 4.743137 4.609163 1.100859 0.000000 11 H 3.111858 4.420575 3.886561 1.103397 1.759076 12 C 4.247810 5.900001 5.069904 1.505085 2.146639 13 C 5.082952 7.010482 6.327756 2.530357 2.662128 14 H 4.833402 6.120120 4.983155 2.204120 3.097739 15 H 6.120120 7.970578 7.143776 3.520118 3.745812 16 H 4.983156 7.143776 6.732562 2.809378 2.486506 11 12 13 14 15 11 H 0.000000 12 C 2.143421 0.000000 13 C 3.196279 1.337111 0.000000 14 H 2.589782 1.093106 2.099125 0.000000 15 H 4.115012 2.124367 1.086298 2.447462 0.000000 16 H 3.502583 2.125479 1.088597 3.084274 1.842612 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 -0.577306 -0.277260 0.433656 2 1 0 -0.296891 -0.172399 1.495662 3 1 0 -0.686550 -1.358208 0.256159 4 6 0 -1.888984 0.418745 0.187976 5 6 0 -3.037668 -0.177040 -0.148820 6 1 0 -1.866184 1.505787 0.300679 7 1 0 -3.955069 0.383356 -0.304946 8 1 0 -3.110603 -1.254264 -0.287785 9 6 0 0.577306 0.277260 -0.433656 10 1 0 0.686550 1.358208 -0.256159 11 1 0 0.296891 0.172399 -1.495662 12 6 0 1.888984 -0.418745 -0.187976 13 6 0 3.037668 0.177040 0.148820 14 1 0 1.866184 -1.505787 -0.300678 15 1 0 3.955069 -0.383356 0.304946 16 1 0 3.110603 1.254264 0.287785 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0279206 1.3114953 1.2862432 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7697332031 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= 74 RedAO= T EigKep= 4.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997866 0.065252 -0.001086 -0.002197 Ang= 7.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.559461329 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0060 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 -0.002509710 -0.001931293 0.004387776 2 1 0.000537701 0.001099244 -0.001038984 3 1 0.000837919 0.000014914 -0.000894285 4 6 0.001252446 -0.000781725 -0.002263844 5 6 0.000665016 0.001679469 0.001531054 6 1 -0.000042813 -0.000199228 0.000986713 7 1 -0.000163665 -0.000161998 -0.000566744 8 1 -0.000490893 -0.000736982 -0.000442301 9 6 0.002509710 0.001931307 -0.004387783 10 1 -0.000837919 -0.000014912 0.000894287 11 1 -0.000537695 -0.001099244 0.001038985 12 6 -0.001252448 0.000781694 0.002263857 13 6 -0.000665019 -0.001679490 -0.001531044 14 1 0.000042813 0.000199241 -0.000986719 15 1 0.000163665 0.000162011 0.000566738 16 1 0.000490894 0.000736992 0.000442296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387783 RMS 0.001423626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001886102 RMS 0.000613662 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.11D-03 DEPred=-1.22D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3441D+00 Trust test= 9.07D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01300 Eigenvalues --- 0.02681 0.02681 0.02704 0.02723 0.03829 Eigenvalues --- 0.03830 0.05278 0.05390 0.09318 0.09488 Eigenvalues --- 0.12861 0.12972 0.15716 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16063 0.21240 0.21922 Eigenvalues --- 0.22000 0.23117 0.27483 0.28519 0.30908 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37279 0.38571 Eigenvalues --- 0.53930 0.54184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.82333307D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32396 -0.32396 Iteration 1 RMS(Cart)= 0.06076328 RMS(Int)= 0.00130469 Iteration 2 RMS(Cart)= 0.00178477 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08512 -0.00124 0.00029 -0.00390 -0.00362 2.08150 R2 2.08032 -0.00103 0.00035 -0.00317 -0.00282 2.07750 R3 2.84420 0.00118 -0.00379 0.00659 0.00280 2.84699 R4 2.92319 0.00189 0.00078 0.00705 0.00783 2.93102 R5 2.52677 0.00068 0.00017 0.00094 0.00111 2.52788 R6 2.06567 -0.00071 0.00021 -0.00208 -0.00187 2.06380 R7 2.05281 -0.00016 -0.00032 -0.00018 -0.00050 2.05231 R8 2.05715 -0.00046 -0.00026 -0.00102 -0.00128 2.05587 R9 2.08032 -0.00103 0.00035 -0.00317 -0.00282 2.07750 R10 2.08512 -0.00124 0.00029 -0.00390 -0.00362 2.08150 R11 2.84420 0.00118 -0.00379 0.00659 0.00280 2.84699 R12 2.52677 0.00068 0.00017 0.00094 0.00111 2.52788 R13 2.06567 -0.00071 0.00021 -0.00208 -0.00187 2.06380 R14 2.05281 -0.00016 -0.00032 -0.00018 -0.00050 2.05231 R15 2.05715 -0.00046 -0.00026 -0.00102 -0.00128 2.05587 A1 1.84806 0.00042 -0.00323 0.01200 0.00878 1.85683 A2 1.91202 0.00038 -0.00054 0.00372 0.00316 1.91518 A3 1.89219 -0.00026 -0.00019 -0.00379 -0.00398 1.88821 A4 1.91906 -0.00003 0.00236 -0.00314 -0.00081 1.91826 A5 1.91310 0.00013 0.00095 -0.00166 -0.00073 1.91237 A6 1.97491 -0.00057 0.00039 -0.00591 -0.00554 1.96937 A7 2.19414 -0.00120 0.00287 -0.00776 -0.00491 2.18923 A8 2.00961 0.00096 -0.00225 0.00680 0.00453 2.01413 A9 2.07944 0.00024 -0.00057 0.00098 0.00038 2.07982 A10 2.13158 -0.00030 0.00128 -0.00274 -0.00150 2.13008 A11 2.13014 -0.00061 0.00163 -0.00515 -0.00355 2.12659 A12 2.02146 0.00090 -0.00292 0.00795 0.00500 2.02646 A13 1.91310 0.00013 0.00095 -0.00166 -0.00073 1.91237 A14 1.89219 -0.00026 -0.00019 -0.00379 -0.00398 1.88821 A15 1.97491 -0.00057 0.00039 -0.00591 -0.00554 1.96937 A16 1.84806 0.00042 -0.00323 0.01200 0.00878 1.85683 A17 1.91906 -0.00003 0.00236 -0.00314 -0.00081 1.91826 A18 1.91202 0.00038 -0.00054 0.00372 0.00316 1.91518 A19 2.19414 -0.00120 0.00287 -0.00776 -0.00491 2.18923 A20 2.00961 0.00096 -0.00225 0.00680 0.00453 2.01413 A21 2.07944 0.00024 -0.00057 0.00098 0.00038 2.07982 A22 2.13158 -0.00030 0.00128 -0.00274 -0.00150 2.13008 A23 2.13014 -0.00061 0.00163 -0.00515 -0.00355 2.12659 A24 2.02146 0.00090 -0.00292 0.00795 0.00500 2.02646 D1 -1.98475 -0.00058 -0.07548 -0.04468 -0.12016 -2.10491 D2 1.15929 -0.00059 -0.06842 -0.05351 -0.12194 1.03735 D3 0.03937 0.00013 -0.07834 -0.02983 -0.10816 -0.06880 D4 -3.09978 0.00012 -0.07128 -0.03866 -0.10995 3.07345 D5 2.18494 -0.00013 -0.07510 -0.03852 -0.11361 2.07133 D6 -0.95421 -0.00014 -0.06805 -0.04735 -0.11539 -1.06960 D7 -1.13194 0.00042 -0.00344 0.01130 0.00785 -1.12410 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.01693 0.00008 0.00057 0.00183 0.00239 1.01932 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.13194 -0.00042 0.00344 -0.01130 -0.00785 1.12410 D12 -0.99272 -0.00034 0.00401 -0.00947 -0.00545 -0.99818 D13 0.99272 0.00034 -0.00401 0.00947 0.00545 0.99817 D14 -1.01693 -0.00008 -0.00057 -0.00183 -0.00239 -1.01932 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.13289 0.00009 0.00737 -0.00435 0.00303 3.13592 D17 -0.01330 0.00041 0.00496 0.01383 0.01880 0.00550 D18 -0.01124 0.00010 0.00008 0.00481 0.00488 -0.00636 D19 3.12576 0.00042 -0.00234 0.02300 0.02065 -3.13677 D20 -2.18494 0.00013 0.07510 0.03852 0.11361 -2.07133 D21 0.95421 0.00014 0.06805 0.04735 0.11539 1.06960 D22 -0.03937 -0.00013 0.07834 0.02983 0.10816 0.06880 D23 3.09978 -0.00012 0.07128 0.03866 0.10995 -3.07345 D24 1.98475 0.00058 0.07548 0.04468 0.12016 2.10491 D25 -1.15929 0.00059 0.06842 0.05351 0.12194 -1.03734 D26 -3.13289 -0.00009 -0.00737 0.00435 -0.00303 -3.13592 D27 0.01330 -0.00041 -0.00496 -0.01383 -0.01880 -0.00550 D28 0.01124 -0.00010 -0.00008 -0.00481 -0.00488 0.00636 D29 -3.12576 -0.00042 0.00234 -0.02300 -0.02065 3.13677 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.170213 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.158015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608201 1.028492 1.349003 2 1 0 -0.988438 -0.004684 1.313898 3 1 0 -1.037679 1.486586 2.251389 4 6 0 0.895121 1.014184 1.446765 5 6 0 1.612927 1.552259 2.439069 6 1 0 1.413356 0.516606 0.624231 7 1 0 2.697807 1.505317 2.456550 8 1 0 1.141806 2.054020 3.281592 9 6 0 -1.122562 1.776621 0.091456 10 1 0 -0.693083 1.318528 -0.810930 11 1 0 -0.742325 2.809798 0.126561 12 6 0 -2.625883 1.790929 -0.006306 13 6 0 -3.343690 1.252855 -0.998610 14 1 0 -3.144119 2.288507 0.816228 15 1 0 -4.428569 1.299797 -1.016091 16 1 0 -2.872569 0.751093 -1.841133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101483 0.000000 3 H 1.099365 1.762158 0.000000 4 C 1.506565 2.145586 2.146229 0.000000 5 C 2.529028 3.233756 2.658054 1.337699 0.000000 6 H 2.207717 2.552645 3.097754 1.092115 2.099057 7 H 3.519049 4.144171 3.741162 2.123806 1.086035 8 H 2.801631 3.556406 2.476582 2.123371 1.087918 9 C 1.551028 2.164579 2.180971 2.547394 3.611720 10 H 2.180971 2.520520 3.086226 2.777086 3.991843 11 H 2.164579 3.064580 2.520520 2.765573 3.532182 12 C 2.547394 2.765573 2.777086 3.887443 4.899422 13 C 3.611720 3.532182 3.991843 4.899422 6.039481 14 H 2.881383 3.186435 2.672051 4.282164 5.079878 15 H 4.501388 4.354885 4.712691 5.872726 6.964305 16 H 3.921898 3.751716 4.544944 5.007492 6.251534 6 7 8 9 10 6 H 0.000000 7 H 2.446376 0.000000 8 H 3.082037 1.844697 0.000000 9 C 2.881383 4.501387 3.921898 0.000000 10 H 2.672050 4.712691 4.544944 1.099365 0.000000 11 H 3.186434 4.354885 3.751716 1.101483 1.762158 12 C 4.282164 5.872726 5.007492 1.506565 2.146229 13 C 5.079878 6.964305 6.251534 2.529028 2.658054 14 H 4.893575 6.118181 4.949966 2.207717 3.097754 15 H 6.118181 7.930114 7.075876 3.519049 3.741162 16 H 4.949966 7.075876 6.637405 2.801631 2.476582 11 12 13 14 15 11 H 0.000000 12 C 2.145586 0.000000 13 C 3.233756 1.337699 0.000000 14 H 2.552645 1.092115 2.099057 0.000000 15 H 4.144171 2.123806 1.086035 2.446376 0.000000 16 H 3.556406 2.123371 1.087918 3.082037 1.844697 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 -0.562804 -0.207308 0.491627 2 1 0 -0.247599 0.067485 1.510647 3 1 0 -0.672825 -1.301136 0.485336 4 6 0 -1.884424 0.443047 0.175246 5 6 0 -3.009102 -0.204098 -0.149932 6 1 0 -1.893036 1.534076 0.223150 7 1 0 -3.935296 0.321491 -0.362992 8 1 0 -3.050868 -1.289756 -0.206213 9 6 0 0.562804 0.207308 -0.491627 10 1 0 0.672825 1.301135 -0.485336 11 1 0 0.247599 -0.067485 -1.510646 12 6 0 1.884424 -0.443047 -0.175245 13 6 0 3.009102 0.204098 0.149932 14 1 0 1.893036 -1.534076 -0.223150 15 1 0 3.935296 -0.321490 0.362992 16 1 0 3.050868 1.289756 0.206213 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2720172 1.3265128 1.3063781 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0172141981 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= 74 RedAO= T EigKep= 4.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998408 0.056375 -0.000633 -0.001505 Ang= 6.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.559669250 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0060 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 -0.000683966 -0.001223144 0.002092451 2 1 0.000248435 0.000572239 -0.000285306 3 1 0.000334550 0.000257904 -0.000445285 4 6 0.000418479 -0.001003268 -0.000591717 5 6 0.000250591 0.000159534 0.000879118 6 1 -0.000002899 0.000363065 0.000054036 7 1 0.000006161 0.000164885 -0.000329627 8 1 -0.000247594 -0.000004440 -0.000175992 9 6 0.000683969 0.001223121 -0.002092441 10 1 -0.000334549 -0.000257905 0.000445284 11 1 -0.000248444 -0.000572239 0.000285305 12 6 -0.000418475 0.001003318 0.000591694 13 6 -0.000250588 -0.000159520 -0.000879125 14 1 0.000002898 -0.000363084 -0.000054025 15 1 -0.000006161 -0.000164896 0.000329634 16 1 0.000247593 0.000004431 0.000175997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092451 RMS 0.000643731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410635 RMS 0.000311186 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.08D-04 DEPred=-2.16D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2038D+00 Trust test= 9.63D-01 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01255 0.01372 Eigenvalues --- 0.02646 0.02681 0.02682 0.02885 0.03860 Eigenvalues --- 0.03883 0.05097 0.05303 0.09243 0.09341 Eigenvalues --- 0.12814 0.12880 0.15011 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16045 0.20469 0.21936 Eigenvalues --- 0.22000 0.22846 0.27515 0.28519 0.29797 Eigenvalues --- 0.36820 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.38432 Eigenvalues --- 0.53930 0.54035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.84753318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06661 -0.14134 0.07473 Iteration 1 RMS(Cart)= 0.00653738 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00006177 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08150 -0.00061 -0.00031 -0.00199 -0.00230 2.07921 R2 2.07750 -0.00039 -0.00027 -0.00129 -0.00156 2.07594 R3 2.84699 0.00042 0.00106 0.00127 0.00233 2.84932 R4 2.93102 0.00141 0.00034 0.00491 0.00525 2.93626 R5 2.52788 0.00041 0.00004 0.00088 0.00091 2.52880 R6 2.06380 -0.00021 -0.00017 -0.00071 -0.00088 2.06291 R7 2.05231 -0.00001 0.00004 -0.00022 -0.00018 2.05213 R8 2.05587 -0.00003 -0.00002 -0.00023 -0.00026 2.05561 R9 2.07750 -0.00039 -0.00027 -0.00129 -0.00156 2.07594 R10 2.08150 -0.00061 -0.00031 -0.00199 -0.00230 2.07921 R11 2.84699 0.00042 0.00106 0.00127 0.00233 2.84932 R12 2.52788 0.00041 0.00004 0.00088 0.00091 2.52880 R13 2.06380 -0.00021 -0.00017 -0.00071 -0.00088 2.06291 R14 2.05231 -0.00001 0.00004 -0.00022 -0.00018 2.05213 R15 2.05587 -0.00003 -0.00002 -0.00023 -0.00026 2.05561 A1 1.85683 0.00022 0.00133 0.00407 0.00540 1.86223 A2 1.91518 0.00014 0.00034 0.00149 0.00182 1.91701 A3 1.88821 -0.00012 -0.00022 -0.00097 -0.00119 1.88702 A4 1.91826 -0.00001 -0.00060 -0.00060 -0.00121 1.91705 A5 1.91237 -0.00006 -0.00027 -0.00153 -0.00181 1.91056 A6 1.96937 -0.00015 -0.00046 -0.00208 -0.00255 1.96682 A7 2.18923 -0.00061 -0.00099 -0.00305 -0.00409 2.18514 A8 2.01413 0.00041 0.00082 0.00218 0.00295 2.01708 A9 2.07982 0.00021 0.00016 0.00087 0.00098 2.08080 A10 2.13008 -0.00008 -0.00040 -0.00047 -0.00089 2.12919 A11 2.12659 -0.00026 -0.00061 -0.00153 -0.00217 2.12443 A12 2.02646 0.00034 0.00101 0.00212 0.00311 2.02957 A13 1.91237 -0.00006 -0.00027 -0.00153 -0.00181 1.91056 A14 1.88821 -0.00012 -0.00022 -0.00097 -0.00119 1.88702 A15 1.96937 -0.00015 -0.00046 -0.00208 -0.00255 1.96682 A16 1.85683 0.00022 0.00133 0.00407 0.00540 1.86223 A17 1.91826 -0.00001 -0.00060 -0.00060 -0.00121 1.91705 A18 1.91518 0.00014 0.00034 0.00149 0.00182 1.91701 A19 2.18923 -0.00061 -0.00099 -0.00305 -0.00409 2.18514 A20 2.01413 0.00041 0.00082 0.00218 0.00295 2.01708 A21 2.07982 0.00021 0.00016 0.00087 0.00098 2.08080 A22 2.13008 -0.00008 -0.00040 -0.00047 -0.00089 2.12919 A23 2.12659 -0.00026 -0.00061 -0.00153 -0.00217 2.12443 A24 2.02646 0.00034 0.00101 0.00212 0.00311 2.02957 D1 -2.10491 -0.00025 0.00941 -0.01626 -0.00686 -2.11177 D2 1.03735 0.00000 0.00766 0.00443 0.01209 1.04943 D3 -0.06880 0.00009 0.01087 -0.01080 0.00006 -0.06874 D4 3.07345 0.00034 0.00912 0.00989 0.01901 3.09246 D5 2.07133 -0.00010 0.00976 -0.01468 -0.00492 2.06641 D6 -1.06960 0.00015 0.00801 0.00601 0.01403 -1.05557 D7 -1.12410 0.00017 0.00132 0.00348 0.00479 -1.11931 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.01932 0.00000 0.00003 0.00014 0.00017 1.01949 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 1.12410 -0.00017 -0.00132 -0.00348 -0.00479 1.11931 D12 -0.99818 -0.00017 -0.00129 -0.00334 -0.00462 -1.00280 D13 0.99817 0.00017 0.00129 0.00334 0.00462 1.00280 D14 -1.01932 0.00000 -0.00003 -0.00014 -0.00017 -1.01949 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.13592 0.00040 -0.00150 0.02127 0.01977 -3.12750 D17 0.00550 0.00007 0.00011 0.00819 0.00830 0.01380 D18 -0.00636 0.00014 0.00031 -0.00013 0.00018 -0.00618 D19 -3.13677 -0.00019 0.00192 -0.01321 -0.01129 3.13512 D20 -2.07133 0.00010 -0.00976 0.01468 0.00492 -2.06641 D21 1.06960 -0.00015 -0.00801 -0.00601 -0.01403 1.05557 D22 0.06880 -0.00009 -0.01087 0.01081 -0.00006 0.06874 D23 -3.07345 -0.00034 -0.00912 -0.00989 -0.01901 -3.09246 D24 2.10491 0.00025 -0.00941 0.01627 0.00686 2.11177 D25 -1.03734 0.00000 -0.00766 -0.00443 -0.01209 -1.04943 D26 -3.13592 -0.00040 0.00150 -0.02127 -0.01977 3.12750 D27 -0.00550 -0.00007 -0.00011 -0.00819 -0.00830 -0.01380 D28 0.00636 -0.00014 -0.00031 0.00013 -0.00018 0.00618 D29 3.13677 0.00019 -0.00192 0.01321 0.01129 -3.13512 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.018230 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-3.512218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610729 1.026794 1.350730 2 1 0 -0.996354 -0.003041 1.314336 3 1 0 -1.036154 1.491522 2.250635 4 6 0 0.893808 1.006628 1.447745 5 6 0 1.610159 1.548926 2.439452 6 1 0 1.412841 0.519436 0.620133 7 1 0 2.695515 1.514963 2.450407 8 1 0 1.135349 2.049314 3.280545 9 6 0 -1.120033 1.778320 0.089729 10 1 0 -0.694609 1.313592 -0.810176 11 1 0 -0.734409 2.808155 0.126123 12 6 0 -2.624571 1.798486 -0.007287 13 6 0 -3.340922 1.256187 -0.998994 14 1 0 -3.143604 2.285677 0.820327 15 1 0 -4.426277 1.290150 -1.009947 16 1 0 -2.866112 0.755800 -1.840087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100269 0.000000 3 H 1.098538 1.764074 0.000000 4 C 1.507797 2.147077 2.145812 0.000000 5 C 2.527901 3.235490 2.653662 1.338181 0.000000 6 H 2.210435 2.561078 3.098559 1.091647 2.099693 7 H 3.518358 4.150287 3.737086 2.123648 1.085942 8 H 2.796162 3.552787 2.467241 2.122426 1.087782 9 C 1.553804 2.165227 2.181468 2.548583 3.609401 10 H 2.181468 2.517563 3.084943 2.777679 3.990917 11 H 2.165227 3.063215 2.517563 2.764648 3.526209 12 C 2.548583 2.764648 2.777679 3.888849 4.897116 13 C 3.609401 3.526209 3.990917 4.897116 6.035048 14 H 2.877772 3.176942 2.667922 4.281392 5.075690 15 H 4.494504 4.340393 4.707959 5.867193 6.957290 16 H 3.916823 3.744625 4.541369 5.000975 6.243437 6 7 8 9 10 6 H 0.000000 7 H 2.446677 0.000000 8 H 3.081448 1.846287 0.000000 9 C 2.877772 4.494504 3.916823 0.000000 10 H 2.667922 4.707959 4.541369 1.098538 0.000000 11 H 3.176942 4.340393 3.744625 1.100269 1.764074 12 C 4.281392 5.867193 5.000975 1.507797 2.145812 13 C 5.075690 6.957290 6.243437 2.527901 2.653662 14 H 4.890897 6.111176 4.941456 2.210435 3.098559 15 H 6.111176 7.921143 7.065150 3.518358 3.737086 16 H 4.941456 7.065151 6.626141 2.796162 2.467241 11 12 13 14 15 11 H 0.000000 12 C 2.147077 0.000000 13 C 3.235490 1.338181 0.000000 14 H 2.561078 1.091647 2.099693 0.000000 15 H 4.150287 2.123648 1.085942 2.446677 0.000000 16 H 3.552787 2.122426 1.087782 3.081448 1.846287 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 -0.562194 -0.210549 0.493137 2 1 0 -0.242904 0.058559 1.511089 3 1 0 -0.674001 -1.303246 0.475908 4 6 0 -1.884288 0.444088 0.181742 5 6 0 -3.006851 -0.204288 -0.150207 6 1 0 -1.890779 1.535002 0.221227 7 1 0 -3.929436 0.321680 -0.377066 8 1 0 -3.044575 -1.289888 -0.207814 9 6 0 0.562194 0.210549 -0.493137 10 1 0 0.674001 1.303246 -0.475908 11 1 0 0.242904 -0.058559 -1.511089 12 6 0 1.884288 -0.444088 -0.181742 13 6 0 3.006851 0.204288 0.150207 14 1 0 1.890779 -1.535002 -0.221227 15 1 0 3.929436 -0.321680 0.377066 16 1 0 3.044575 1.289888 0.207814 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1840736 1.3280624 1.3079623 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0125163263 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= 74 RedAO= T EigKep= 4.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001880 -0.000031 -0.000036 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.559697516 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0060 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 0.000208731 -0.000605375 0.000576678 2 1 -0.000134316 0.000025893 -0.000040568 3 1 0.000045068 0.000031543 0.000005130 4 6 -0.000170159 0.000628318 -0.000316716 5 6 0.000030670 0.000157417 -0.000076709 6 1 -0.000043324 -0.000199503 0.000074753 7 1 0.000028234 -0.000149891 0.000110355 8 1 -0.000023100 -0.000088326 0.000059804 9 6 -0.000208734 0.000605391 -0.000576685 10 1 -0.000045069 -0.000031542 -0.000005130 11 1 0.000134321 -0.000025892 0.000040568 12 6 0.000170159 -0.000628353 0.000316733 13 6 -0.000030672 -0.000157429 0.000076715 14 1 0.000043325 0.000199516 -0.000074760 15 1 -0.000028234 0.000149900 -0.000110360 16 1 0.000023101 0.000088333 -0.000059808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628353 RMS 0.000242928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384125 RMS 0.000106381 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.83D-05 DEPred=-3.51D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 2.4000D+00 1.6554D-01 Trust test= 8.05D-01 RLast= 5.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00237 0.00237 0.01254 0.01635 Eigenvalues --- 0.02619 0.02681 0.02681 0.03361 0.03718 Eigenvalues --- 0.03912 0.04789 0.05317 0.09068 0.09205 Eigenvalues --- 0.12611 0.12790 0.14745 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16051 0.19867 0.21945 Eigenvalues --- 0.22000 0.22685 0.27614 0.28519 0.28964 Eigenvalues --- 0.36723 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37298 0.38470 Eigenvalues --- 0.53871 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.78545618D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74498 0.35868 -0.18997 0.08631 Iteration 1 RMS(Cart)= 0.00442500 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07921 0.00002 0.00013 -0.00019 -0.00005 2.07915 R2 2.07594 0.00000 0.00001 -0.00009 -0.00008 2.07586 R3 2.84932 -0.00019 0.00071 -0.00096 -0.00026 2.84907 R4 2.93626 0.00038 -0.00073 0.00212 0.00139 2.93765 R5 2.52880 0.00006 -0.00016 0.00036 0.00020 2.52899 R6 2.06291 0.00001 -0.00002 0.00001 -0.00002 2.06289 R7 2.05213 0.00004 0.00008 0.00000 0.00008 2.05221 R8 2.05561 0.00001 0.00000 0.00003 0.00003 2.05564 R9 2.07594 0.00000 0.00001 -0.00009 -0.00008 2.07586 R10 2.07921 0.00002 0.00013 -0.00019 -0.00005 2.07915 R11 2.84932 -0.00019 0.00071 -0.00096 -0.00026 2.84907 R12 2.52880 0.00006 -0.00016 0.00036 0.00020 2.52899 R13 2.06291 0.00001 -0.00002 0.00001 -0.00002 2.06289 R14 2.05213 0.00004 0.00008 0.00000 0.00008 2.05221 R15 2.05561 0.00001 0.00000 0.00003 0.00003 2.05564 A1 1.86223 -0.00002 0.00039 0.00004 0.00043 1.86266 A2 1.91701 0.00019 0.00001 0.00118 0.00119 1.91819 A3 1.88702 -0.00003 -0.00006 -0.00005 -0.00011 1.88691 A4 1.91705 0.00001 -0.00040 -0.00017 -0.00058 1.91647 A5 1.91056 0.00009 0.00013 -0.00023 -0.00010 1.91046 A6 1.96682 -0.00023 -0.00003 -0.00073 -0.00076 1.96607 A7 2.18514 0.00001 -0.00023 0.00005 -0.00016 2.18498 A8 2.01708 -0.00005 0.00032 -0.00039 -0.00005 2.01703 A9 2.08080 0.00004 -0.00006 0.00035 0.00031 2.08111 A10 2.12919 0.00004 -0.00027 0.00041 0.00014 2.12933 A11 2.12443 -0.00003 -0.00025 -0.00005 -0.00029 2.12413 A12 2.02957 0.00000 0.00050 -0.00036 0.00015 2.02971 A13 1.91056 0.00009 0.00013 -0.00023 -0.00010 1.91046 A14 1.88702 -0.00003 -0.00006 -0.00005 -0.00011 1.88691 A15 1.96682 -0.00023 -0.00003 -0.00073 -0.00076 1.96607 A16 1.86223 -0.00002 0.00039 0.00004 0.00043 1.86266 A17 1.91705 0.00001 -0.00040 -0.00017 -0.00058 1.91647 A18 1.91701 0.00019 0.00001 0.00118 0.00119 1.91819 A19 2.18514 0.00001 -0.00023 0.00005 -0.00016 2.18498 A20 2.01708 -0.00005 0.00032 -0.00039 -0.00005 2.01703 A21 2.08080 0.00004 -0.00006 0.00035 0.00031 2.08111 A22 2.12919 0.00004 -0.00027 0.00041 0.00014 2.12933 A23 2.12443 -0.00003 -0.00025 -0.00005 -0.00029 2.12413 A24 2.02957 0.00000 0.00050 -0.00036 0.00015 2.02971 D1 -2.11177 0.00004 0.00940 0.00039 0.00979 -2.10198 D2 1.04943 -0.00014 0.00251 -0.00041 0.00210 1.05153 D3 -0.06874 0.00013 0.00964 0.00103 0.01068 -0.05807 D4 3.09246 -0.00004 0.00275 0.00024 0.00298 3.09544 D5 2.06641 0.00010 0.00949 0.00012 0.00961 2.07601 D6 -1.05557 -0.00008 0.00259 -0.00068 0.00191 -1.05366 D7 -1.11931 0.00001 0.00051 -0.00011 0.00040 -1.11891 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.01949 -0.00007 0.00005 -0.00099 -0.00093 1.01855 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 1.11931 -0.00001 -0.00051 0.00011 -0.00040 1.11891 D12 -1.00280 -0.00008 -0.00045 -0.00088 -0.00133 -1.00413 D13 1.00280 0.00008 0.00045 0.00088 0.00133 1.00413 D14 -1.01949 0.00007 -0.00005 0.00099 0.00093 -1.01855 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -3.12750 -0.00025 -0.00669 -0.00035 -0.00704 -3.13454 D17 0.01380 0.00000 -0.00149 -0.00106 -0.00255 0.01125 D18 -0.00618 -0.00006 0.00044 0.00047 0.00091 -0.00527 D19 3.13512 0.00019 0.00564 -0.00024 0.00540 3.14052 D20 -2.06641 -0.00010 -0.00949 -0.00012 -0.00961 -2.07601 D21 1.05557 0.00008 -0.00259 0.00068 -0.00191 1.05366 D22 0.06874 -0.00013 -0.00964 -0.00103 -0.01068 0.05807 D23 -3.09246 0.00004 -0.00274 -0.00024 -0.00298 -3.09544 D24 2.11177 -0.00004 -0.00940 -0.00039 -0.00979 2.10198 D25 -1.04943 0.00014 -0.00251 0.00041 -0.00210 -1.05153 D26 3.12750 0.00025 0.00669 0.00035 0.00704 3.13454 D27 -0.01380 0.00000 0.00149 0.00106 0.00255 -0.01125 D28 0.00618 0.00006 -0.00044 -0.00047 -0.00091 0.00527 D29 -3.13512 -0.00019 -0.00564 0.00024 -0.00540 -3.14052 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010194 0.001800 NO RMS Displacement 0.004422 0.001200 NO Predicted change in Energy=-6.216721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609535 1.028911 1.351957 2 1 0 -0.994859 -0.001141 1.319611 3 1 0 -1.033528 1.496916 2.250787 4 6 0 0.895056 1.011363 1.446509 5 6 0 1.611667 1.548954 2.440727 6 1 0 1.413479 0.523964 0.618650 7 1 0 2.696942 1.511777 2.453268 8 1 0 1.136724 2.044895 3.284394 9 6 0 -1.121228 1.776203 0.088502 10 1 0 -0.697234 1.308198 -0.810328 11 1 0 -0.735904 2.806254 0.120848 12 6 0 -2.625818 1.793750 -0.006050 13 6 0 -3.342430 1.256159 -1.000269 14 1 0 -3.144242 2.281150 0.821809 15 1 0 -4.427705 1.293337 -1.012809 16 1 0 -2.867487 0.760219 -1.843935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100240 0.000000 3 H 1.098497 1.764301 0.000000 4 C 1.507660 2.147800 2.145241 0.000000 5 C 2.527767 3.233214 2.652517 1.338285 0.000000 6 H 2.210270 2.562650 3.098121 1.091637 2.099964 7 H 3.518356 4.147709 3.735991 2.123858 1.085984 8 H 2.795703 3.548279 2.465486 2.122360 1.087796 9 C 1.554539 2.165767 2.182010 2.548443 3.612938 10 H 2.182010 2.517854 3.085310 2.777915 3.994791 11 H 2.165767 3.063586 2.517854 2.763881 3.531817 12 C 2.548443 2.763881 2.777915 3.888265 4.899278 13 C 3.612938 3.531817 3.994791 4.899278 6.038978 14 H 2.876439 3.174351 2.666855 4.280015 5.076975 15 H 4.498940 4.347445 4.713060 5.870224 6.961772 16 H 3.922278 3.754254 4.546743 5.004680 6.248460 6 7 8 9 10 6 H 0.000000 7 H 2.447218 0.000000 8 H 3.081561 1.846419 0.000000 9 C 2.876439 4.498940 3.922278 0.000000 10 H 2.666855 4.713060 4.546743 1.098497 0.000000 11 H 3.174351 4.347445 3.754254 1.100240 1.764301 12 C 4.280015 5.870224 5.004680 1.507660 2.145241 13 C 5.076975 6.961772 6.248460 2.527767 2.652517 14 H 4.888947 6.113348 4.944372 2.210270 3.098121 15 H 6.113348 7.926032 7.070619 3.518356 3.735991 16 H 4.944372 7.070619 6.632032 2.795703 2.465486 11 12 13 14 15 11 H 0.000000 12 C 2.147800 0.000000 13 C 3.233214 1.338285 0.000000 14 H 2.562650 1.091637 2.099964 0.000000 15 H 4.147709 2.123858 1.085984 2.447218 0.000000 16 H 3.548279 2.122360 1.087796 3.081561 1.846419 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 -0.563688 -0.216051 0.489618 2 1 0 -0.246376 0.040881 1.511297 3 1 0 -0.676373 -1.308321 0.458911 4 6 0 -1.884365 0.442622 0.181395 5 6 0 -3.008922 -0.202334 -0.150889 6 1 0 -1.889882 1.533120 0.230952 7 1 0 -3.932296 0.325952 -0.369186 8 1 0 -3.048359 -1.287622 -0.213304 9 6 0 0.563688 0.216051 -0.489618 10 1 0 0.676373 1.308321 -0.458911 11 1 0 0.246376 -0.040881 -1.511297 12 6 0 1.884365 -0.442622 -0.181395 13 6 0 3.008922 0.202334 0.150889 14 1 0 1.889882 -1.533120 -0.230952 15 1 0 3.932296 -0.325952 0.369186 16 1 0 3.048359 1.287622 0.213304 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2351033 1.3269065 1.3064369 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9836944673 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= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004247 0.000062 0.000110 Ang= -0.49 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.559704334 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0061 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 0.000218174 -0.000047138 0.000137450 2 1 -0.000032400 0.000001523 -0.000034108 3 1 -0.000036222 0.000005409 0.000012578 4 6 -0.000088873 0.000072413 0.000075747 5 6 -0.000023806 -0.000037345 -0.000093926 6 1 -0.000002124 -0.000024313 -0.000011667 7 1 -0.000001173 -0.000007812 0.000024923 8 1 0.000004545 0.000007547 0.000005426 9 6 -0.000218173 0.000047139 -0.000137451 10 1 0.000036222 -0.000005409 -0.000012578 11 1 0.000032400 -0.000001523 0.000034108 12 6 0.000088872 -0.000072416 -0.000075745 13 6 0.000023806 0.000037344 0.000093926 14 1 0.000002124 0.000024314 0.000011667 15 1 0.000001173 0.000007812 -0.000024923 16 1 -0.000004545 -0.000007546 -0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218174 RMS 0.000065706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109617 RMS 0.000030528 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.82D-06 DEPred=-6.22D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6095D-02 Trust test= 1.10D+00 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00237 0.01254 0.01686 Eigenvalues --- 0.02662 0.02681 0.02681 0.03478 0.03917 Eigenvalues --- 0.04064 0.04862 0.05318 0.08767 0.09197 Eigenvalues --- 0.12774 0.12784 0.15049 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16009 0.20340 0.21945 Eigenvalues --- 0.22000 0.22299 0.26532 0.28519 0.29079 Eigenvalues --- 0.36807 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37299 0.38453 Eigenvalues --- 0.53930 0.54280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.46056831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13365 -0.11612 -0.02159 0.02719 -0.02313 Iteration 1 RMS(Cart)= 0.00209407 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07915 0.00001 -0.00001 0.00002 0.00001 2.07916 R2 2.07586 0.00002 0.00000 0.00007 0.00007 2.07593 R3 2.84907 -0.00011 -0.00028 -0.00021 -0.00049 2.84857 R4 2.93765 0.00011 0.00030 0.00034 0.00064 2.93829 R5 2.52899 -0.00007 0.00005 -0.00020 -0.00015 2.52884 R6 2.06289 0.00002 0.00000 0.00006 0.00006 2.06296 R7 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R8 2.05564 0.00000 -0.00001 0.00003 0.00002 2.05565 R9 2.07586 0.00002 0.00000 0.00007 0.00007 2.07593 R10 2.07915 0.00001 -0.00001 0.00002 0.00001 2.07916 R11 2.84907 -0.00011 -0.00028 -0.00021 -0.00049 2.84857 R12 2.52899 -0.00007 0.00005 -0.00020 -0.00015 2.52884 R13 2.06289 0.00002 0.00000 0.00006 0.00006 2.06296 R14 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R15 2.05564 0.00000 -0.00001 0.00003 0.00002 2.05565 A1 1.86266 0.00000 -0.00011 0.00021 0.00010 1.86276 A2 1.91819 0.00002 0.00014 0.00009 0.00022 1.91842 A3 1.88691 -0.00003 -0.00003 -0.00054 -0.00058 1.88634 A4 1.91647 0.00002 0.00007 0.00034 0.00042 1.91689 A5 1.91046 0.00000 0.00003 -0.00007 -0.00004 1.91042 A6 1.96607 -0.00001 -0.00010 -0.00003 -0.00013 1.96594 A7 2.18498 0.00004 0.00013 0.00009 0.00021 2.18520 A8 2.01703 -0.00003 -0.00013 -0.00005 -0.00019 2.01684 A9 2.08111 -0.00001 0.00002 -0.00003 -0.00002 2.08109 A10 2.12933 0.00002 0.00010 0.00005 0.00015 2.12949 A11 2.12413 0.00000 0.00005 -0.00007 -0.00002 2.12411 A12 2.02971 -0.00002 -0.00015 0.00002 -0.00013 2.02958 A13 1.91046 0.00000 0.00003 -0.00007 -0.00004 1.91042 A14 1.88691 -0.00003 -0.00003 -0.00054 -0.00058 1.88634 A15 1.96607 -0.00001 -0.00010 -0.00003 -0.00013 1.96594 A16 1.86266 0.00000 -0.00011 0.00021 0.00010 1.86276 A17 1.91647 0.00002 0.00007 0.00034 0.00042 1.91689 A18 1.91819 0.00002 0.00014 0.00009 0.00022 1.91842 A19 2.18498 0.00004 0.00013 0.00009 0.00021 2.18520 A20 2.01703 -0.00003 -0.00013 -0.00005 -0.00019 2.01684 A21 2.08111 -0.00001 0.00002 -0.00003 -0.00002 2.08109 A22 2.12933 0.00002 0.00010 0.00005 0.00015 2.12949 A23 2.12413 0.00000 0.00005 -0.00007 -0.00002 2.12411 A24 2.02971 -0.00002 -0.00015 0.00002 -0.00013 2.02958 D1 -2.10198 -0.00002 -0.00371 -0.00052 -0.00423 -2.10621 D2 1.05153 -0.00003 -0.00390 -0.00037 -0.00427 1.04727 D3 -0.05807 0.00001 -0.00373 -0.00001 -0.00373 -0.06180 D4 3.09544 0.00000 -0.00391 0.00014 -0.00377 3.09167 D5 2.07601 0.00001 -0.00370 0.00014 -0.00357 2.07244 D6 -1.05366 0.00000 -0.00389 0.00028 -0.00361 -1.05727 D7 -1.11891 -0.00002 -0.00014 -0.00009 -0.00023 -1.11913 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.01855 0.00000 -0.00009 0.00029 0.00020 1.01875 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.11891 0.00002 0.00014 0.00009 0.00023 1.11913 D12 -1.00413 0.00002 0.00005 0.00037 0.00042 -1.00371 D13 1.00413 -0.00002 -0.00005 -0.00037 -0.00042 1.00371 D14 -1.01855 0.00000 0.00009 -0.00029 -0.00020 -1.01875 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.13454 -0.00001 -0.00008 -0.00016 -0.00024 -3.13478 D17 0.01125 -0.00001 0.00008 -0.00002 0.00007 0.01132 D18 -0.00527 -0.00001 0.00011 -0.00031 -0.00020 -0.00547 D19 3.14052 0.00000 0.00027 -0.00017 0.00010 3.14063 D20 -2.07601 -0.00001 0.00370 -0.00014 0.00357 -2.07244 D21 1.05366 0.00000 0.00389 -0.00028 0.00361 1.05727 D22 0.05807 -0.00001 0.00373 0.00001 0.00373 0.06180 D23 -3.09544 0.00000 0.00391 -0.00014 0.00377 -3.09167 D24 2.10198 0.00002 0.00371 0.00052 0.00423 2.10621 D25 -1.05153 0.00003 0.00390 0.00037 0.00427 -1.04727 D26 3.13454 0.00001 0.00008 0.00016 0.00024 3.13478 D27 -0.01125 0.00001 -0.00008 0.00002 -0.00007 -0.01132 D28 0.00527 0.00001 -0.00011 0.00031 0.00020 0.00547 D29 -3.14052 0.00000 -0.00027 0.00017 -0.00010 -3.14063 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-2.668968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609716 1.027808 1.351586 2 1 0 -0.995056 -0.002159 1.316719 3 1 0 -1.034518 1.494060 2.250990 4 6 0 0.894587 1.010344 1.446579 5 6 0 1.611154 1.549666 2.439786 6 1 0 1.413042 0.521241 0.619701 7 1 0 2.696418 1.512215 2.452755 8 1 0 1.136192 2.047239 3.282492 9 6 0 -1.121046 1.777305 0.088873 10 1 0 -0.696245 1.311054 -0.810531 11 1 0 -0.735706 2.807272 0.123740 12 6 0 -2.625350 1.794770 -0.006120 13 6 0 -3.341916 1.255447 -0.999327 14 1 0 -3.143805 2.283873 0.820758 15 1 0 -4.427180 1.292899 -1.012296 16 1 0 -2.866955 0.757875 -1.842033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100243 0.000000 3 H 1.098533 1.764395 0.000000 4 C 1.507401 2.147738 2.145345 0.000000 5 C 2.527604 3.234467 2.652982 1.338207 0.000000 6 H 2.209936 2.561000 3.098069 1.091671 2.099909 7 H 3.518202 4.148601 3.736432 2.123878 1.085987 8 H 2.795681 3.550565 2.466168 2.122286 1.087805 9 C 1.554879 2.165634 2.182307 2.548406 3.611583 10 H 2.182307 2.517738 3.085584 2.777718 3.993192 11 H 2.165634 3.063227 2.517738 2.763460 3.528937 12 C 2.548406 2.763460 2.777718 3.887881 4.898010 13 C 3.611583 3.528937 3.993192 4.898010 6.037133 14 H 2.877687 3.176324 2.668044 4.280437 5.076411 15 H 4.497916 4.345223 4.711652 5.869167 6.960193 16 H 3.920101 3.749582 4.544516 5.002790 6.246148 6 7 8 9 10 6 H 0.000000 7 H 2.447278 0.000000 8 H 3.081520 1.846352 0.000000 9 C 2.877687 4.497916 3.920101 0.000000 10 H 2.668044 4.711652 4.544516 1.098533 0.000000 11 H 3.176324 4.345223 3.749582 1.100243 1.764395 12 C 4.280437 5.869167 5.002790 1.507401 2.145345 13 C 5.076411 6.960193 6.246148 2.527604 2.652982 14 H 4.890005 6.112861 4.943127 2.209936 3.098069 15 H 6.112861 7.924666 7.068617 3.518202 3.736432 16 H 4.943127 7.068617 6.629359 2.795681 2.466168 11 12 13 14 15 11 H 0.000000 12 C 2.147738 0.000000 13 C 3.234467 1.338207 0.000000 14 H 2.561000 1.091671 2.099909 0.000000 15 H 4.148601 2.123878 1.085987 2.447278 0.000000 16 H 3.550565 2.122286 1.087805 3.081520 1.846352 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 -0.563312 -0.213425 0.491469 2 1 0 -0.244616 0.049725 1.511136 3 1 0 -0.675527 -1.305944 0.467312 4 6 0 -1.884081 0.443272 0.180703 5 6 0 -3.007948 -0.203155 -0.150737 6 1 0 -1.890329 1.533918 0.227578 7 1 0 -3.931628 0.323871 -0.370797 8 1 0 -3.046679 -1.288631 -0.210422 9 6 0 0.563312 0.213425 -0.491469 10 1 0 0.675527 1.305944 -0.467312 11 1 0 0.244616 -0.049725 -1.511136 12 6 0 1.884081 -0.443272 -0.180703 13 6 0 3.007948 0.203155 0.150737 14 1 0 1.890329 -1.533918 -0.227578 15 1 0 3.931628 -0.323871 0.370797 16 1 0 3.046679 1.288631 0.210422 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2146784 1.3274662 1.3071699 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9988440760 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= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_antidftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002061 -0.000026 -0.000040 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.559704235 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0061 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 0.000028987 -0.000034739 0.000027201 2 1 -0.000007758 0.000001110 0.000010100 3 1 -0.000013085 0.000009508 -0.000017494 4 6 -0.000012071 -0.000012867 -0.000007120 5 6 0.000016085 -0.000005314 0.000010850 6 1 0.000001957 -0.000002673 0.000001492 7 1 -0.000004458 0.000001826 0.000003400 8 1 0.000000688 0.000002953 0.000005852 9 6 -0.000028987 0.000034738 -0.000027200 10 1 0.000013085 -0.000009508 0.000017494 11 1 0.000007757 -0.000001110 -0.000010100 12 6 0.000012071 0.000012869 0.000007119 13 6 -0.000016085 0.000005315 -0.000010850 14 1 -0.000001957 0.000002672 -0.000001492 15 1 0.000004458 -0.000001827 -0.000003400 16 1 -0.000000688 -0.000002954 -0.000005852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034739 RMS 0.000013503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038559 RMS 0.000008388 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 9.93D-08 DEPred=-2.67D-07 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.35D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01254 0.01689 Eigenvalues --- 0.02681 0.02681 0.02691 0.03498 0.03918 Eigenvalues --- 0.04070 0.04915 0.05320 0.07831 0.09194 Eigenvalues --- 0.12783 0.13161 0.14996 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.20293 0.21626 Eigenvalues --- 0.21945 0.22000 0.25453 0.28519 0.29550 Eigenvalues --- 0.36778 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37289 0.37292 0.38438 Eigenvalues --- 0.53930 0.54788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16727962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00198 0.02171 -0.01353 -0.01566 0.00551 Iteration 1 RMS(Cart)= 0.00044138 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00000 0.00000 0.00001 0.00001 2.07916 R2 2.07593 -0.00001 0.00000 -0.00001 -0.00002 2.07591 R3 2.84857 0.00001 0.00000 0.00001 0.00001 2.84859 R4 2.93829 0.00004 0.00004 0.00011 0.00015 2.93845 R5 2.52884 0.00002 0.00001 0.00003 0.00003 2.52888 R6 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R7 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R8 2.05565 0.00000 0.00001 0.00001 0.00001 2.05566 R9 2.07593 -0.00001 0.00000 -0.00001 -0.00002 2.07591 R10 2.07916 0.00000 0.00000 0.00001 0.00001 2.07916 R11 2.84857 0.00001 0.00000 0.00001 0.00001 2.84859 R12 2.52884 0.00002 0.00001 0.00003 0.00003 2.52888 R13 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R14 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R15 2.05565 0.00000 0.00001 0.00001 0.00001 2.05566 A1 1.86276 0.00000 0.00002 -0.00004 -0.00003 1.86273 A2 1.91842 0.00000 0.00003 0.00004 0.00007 1.91849 A3 1.88634 0.00000 0.00001 0.00002 0.00003 1.88636 A4 1.91689 0.00001 -0.00002 0.00013 0.00011 1.91700 A5 1.91042 -0.00002 -0.00002 -0.00017 -0.00019 1.91024 A6 1.96594 0.00000 -0.00001 0.00002 0.00001 1.96595 A7 2.18520 0.00001 -0.00002 0.00006 0.00004 2.18524 A8 2.01684 0.00000 0.00000 -0.00001 -0.00001 2.01683 A9 2.08109 -0.00001 0.00002 -0.00005 -0.00004 2.08105 A10 2.12949 0.00000 0.00000 0.00001 0.00002 2.12950 A11 2.12411 0.00000 -0.00001 0.00003 0.00002 2.12413 A12 2.02958 -0.00001 0.00001 -0.00004 -0.00003 2.02954 A13 1.91042 -0.00002 -0.00002 -0.00017 -0.00019 1.91024 A14 1.88634 0.00000 0.00001 0.00002 0.00003 1.88636 A15 1.96594 0.00000 -0.00001 0.00002 0.00001 1.96595 A16 1.86276 0.00000 0.00002 -0.00004 -0.00003 1.86273 A17 1.91689 0.00001 -0.00002 0.00013 0.00011 1.91700 A18 1.91842 0.00000 0.00003 0.00004 0.00007 1.91849 A19 2.18520 0.00001 -0.00002 0.00006 0.00004 2.18524 A20 2.01684 0.00000 0.00000 -0.00001 -0.00001 2.01683 A21 2.08109 -0.00001 0.00002 -0.00005 -0.00004 2.08105 A22 2.12949 0.00000 0.00000 0.00001 0.00002 2.12950 A23 2.12411 0.00000 -0.00001 0.00003 0.00002 2.12413 A24 2.02958 -0.00001 0.00001 -0.00004 -0.00003 2.02954 D1 -2.10621 0.00000 0.00082 -0.00002 0.00080 -2.10541 D2 1.04727 0.00000 0.00084 -0.00003 0.00081 1.04807 D3 -0.06180 0.00001 0.00084 0.00002 0.00087 -0.06093 D4 3.09167 0.00001 0.00086 0.00002 0.00088 3.09255 D5 2.07244 -0.00001 0.00080 -0.00009 0.00071 2.07315 D6 -1.05727 0.00000 0.00082 -0.00009 0.00072 -1.05655 D7 -1.11913 -0.00001 0.00001 -0.00013 -0.00012 -1.11925 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.01875 0.00000 -0.00003 -0.00008 -0.00011 1.01864 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.11913 0.00001 -0.00001 0.00013 0.00012 1.11925 D12 -1.00371 0.00000 -0.00005 0.00006 0.00001 -1.00370 D13 1.00371 0.00000 0.00005 -0.00006 -0.00001 1.00370 D14 -1.01875 0.00000 0.00003 0.00008 0.00011 -1.01864 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.13478 0.00001 0.00002 0.00007 0.00009 -3.13470 D17 0.01132 0.00000 -0.00008 0.00011 0.00003 0.01135 D18 -0.00547 0.00000 0.00000 0.00008 0.00007 -0.00540 D19 3.14063 0.00000 -0.00010 0.00012 0.00002 3.14065 D20 -2.07244 0.00001 -0.00080 0.00009 -0.00071 -2.07315 D21 1.05727 0.00000 -0.00082 0.00009 -0.00072 1.05655 D22 0.06180 -0.00001 -0.00084 -0.00002 -0.00087 0.06093 D23 -3.09167 -0.00001 -0.00086 -0.00002 -0.00088 -3.09255 D24 2.10621 0.00000 -0.00082 0.00002 -0.00080 2.10541 D25 -1.04727 0.00000 -0.00084 0.00003 -0.00081 -1.04807 D26 3.13478 -0.00001 -0.00002 -0.00007 -0.00009 3.13470 D27 -0.01132 0.00000 0.00008 -0.00011 -0.00003 -0.01135 D28 0.00547 0.00000 0.00000 -0.00008 -0.00007 0.00540 D29 -3.14063 0.00000 0.00010 -0.00012 -0.00002 -3.14065 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.278613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5074 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5549 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3382 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,7) 1.086 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0985 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5074 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3382 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(13,15) 1.086 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9173 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.0791 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8298 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4591 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6401 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.2026 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.5565 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.2374 -DE/DX = 0.0 ! ! A10 A(4,5,7) 122.0106 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.7027 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2863 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.4591 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.0791 -DE/DX = 0.0 ! ! A15 A(1,9,12) 112.6401 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7283 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8298 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9173 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2026 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5565 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2374 -DE/DX = 0.0 ! ! A22 A(12,13,15) 122.0106 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7027 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2863 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -120.6768 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0039 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -3.5408 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.1399 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 118.7423 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -60.577 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -64.1216 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 58.3701 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 64.1216 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -57.5083 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 57.5083 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -58.3701 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.6099 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.6484 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -0.3136 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) 179.9447 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -118.7423 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 60.577 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 3.5408 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -177.1399 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 120.6768 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -60.0039 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.6099 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.6484 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3136 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609716 1.027808 1.351586 2 1 0 -0.995056 -0.002159 1.316719 3 1 0 -1.034518 1.494060 2.250990 4 6 0 0.894587 1.010344 1.446579 5 6 0 1.611154 1.549666 2.439786 6 1 0 1.413042 0.521241 0.619701 7 1 0 2.696418 1.512215 2.452755 8 1 0 1.136192 2.047239 3.282492 9 6 0 -1.121046 1.777305 0.088873 10 1 0 -0.696245 1.311054 -0.810531 11 1 0 -0.735706 2.807272 0.123740 12 6 0 -2.625350 1.794770 -0.006120 13 6 0 -3.341916 1.255447 -0.999327 14 1 0 -3.143805 2.283873 0.820758 15 1 0 -4.427180 1.292899 -1.012296 16 1 0 -2.866955 0.757875 -1.842033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100243 0.000000 3 H 1.098533 1.764395 0.000000 4 C 1.507401 2.147738 2.145345 0.000000 5 C 2.527604 3.234467 2.652982 1.338207 0.000000 6 H 2.209936 2.561000 3.098069 1.091671 2.099909 7 H 3.518202 4.148601 3.736432 2.123878 1.085987 8 H 2.795681 3.550565 2.466168 2.122286 1.087805 9 C 1.554879 2.165634 2.182307 2.548406 3.611583 10 H 2.182307 2.517738 3.085584 2.777718 3.993192 11 H 2.165634 3.063227 2.517738 2.763460 3.528937 12 C 2.548406 2.763460 2.777718 3.887881 4.898010 13 C 3.611583 3.528937 3.993192 4.898010 6.037133 14 H 2.877687 3.176324 2.668044 4.280437 5.076411 15 H 4.497916 4.345223 4.711652 5.869167 6.960193 16 H 3.920101 3.749582 4.544516 5.002790 6.246148 6 7 8 9 10 6 H 0.000000 7 H 2.447278 0.000000 8 H 3.081520 1.846352 0.000000 9 C 2.877687 4.497916 3.920101 0.000000 10 H 2.668044 4.711652 4.544516 1.098533 0.000000 11 H 3.176324 4.345223 3.749582 1.100243 1.764395 12 C 4.280437 5.869167 5.002790 1.507401 2.145345 13 C 5.076411 6.960193 6.246148 2.527604 2.652982 14 H 4.890005 6.112861 4.943127 2.209936 3.098069 15 H 6.112861 7.924666 7.068617 3.518202 3.736432 16 H 4.943127 7.068617 6.629359 2.795681 2.466168 11 12 13 14 15 11 H 0.000000 12 C 2.147738 0.000000 13 C 3.234467 1.338207 0.000000 14 H 2.561000 1.091671 2.099909 0.000000 15 H 4.148601 2.123878 1.085987 2.447278 0.000000 16 H 3.550565 2.122286 1.087805 3.081520 1.846352 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 -0.563312 -0.213425 0.491469 2 1 0 -0.244616 0.049725 1.511136 3 1 0 -0.675527 -1.305944 0.467312 4 6 0 -1.884081 0.443272 0.180703 5 6 0 -3.007948 -0.203155 -0.150737 6 1 0 -1.890329 1.533918 0.227578 7 1 0 -3.931628 0.323871 -0.370797 8 1 0 -3.046679 -1.288631 -0.210422 9 6 0 0.563312 0.213425 -0.491469 10 1 0 0.675527 1.305944 -0.467312 11 1 0 0.244616 -0.049725 -1.511136 12 6 0 1.884081 -0.443272 -0.180703 13 6 0 3.007948 0.203155 0.150737 14 1 0 1.890329 -1.533918 -0.227578 15 1 0 3.931628 -0.323871 0.370797 16 1 0 3.046679 1.288631 0.210422 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2146784 1.3274662 1.3071699 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18545 -10.18544 -10.18322 -10.18311 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81136 -0.77187 -0.71271 -0.63346 Alpha occ. eigenvalues -- -0.55828 -0.54958 -0.47724 -0.46109 -0.44230 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35141 -0.33864 Alpha occ. eigenvalues -- -0.32994 -0.26067 -0.24746 Alpha virt. eigenvalues -- 0.01853 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14643 0.15081 0.15756 0.18699 0.18721 Alpha virt. eigenvalues -- 0.19157 0.20510 0.24130 0.29706 0.31277 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51111 0.53613 0.54639 Alpha virt. eigenvalues -- 0.55113 0.56901 0.59167 0.62537 0.62960 Alpha virt. eigenvalues -- 0.66081 0.67257 0.70886 0.71125 0.71904 Alpha virt. eigenvalues -- 0.76218 0.79263 0.81435 0.85457 0.87026 Alpha virt. eigenvalues -- 0.90304 0.90665 0.94142 0.95228 0.96396 Alpha virt. eigenvalues -- 0.96973 0.99073 1.00337 1.03511 1.14084 Alpha virt. eigenvalues -- 1.22040 1.23460 1.36530 1.37199 1.41516 Alpha virt. eigenvalues -- 1.61956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139047 0.366607 0.374517 0.346894 -0.038246 -0.053847 2 H 0.366607 0.606951 -0.036553 -0.036515 0.000862 -0.002145 3 H 0.374517 -0.036553 0.608855 -0.044680 -0.005180 0.005021 4 C 0.346894 -0.036515 -0.044680 4.860396 0.648078 0.370665 5 C -0.038246 0.000862 -0.005180 0.648078 4.999670 -0.045452 6 H -0.053847 -0.002145 0.005021 0.370665 -0.045452 0.608975 7 H 0.004761 -0.000208 0.000114 -0.026330 0.365960 -0.007371 8 H -0.011380 0.000182 0.006154 -0.040187 0.374875 0.005557 9 C 0.303386 -0.046760 -0.041850 -0.043437 -0.001168 -0.002130 10 H -0.041850 -0.004792 0.005278 -0.001587 0.000086 0.003887 11 H -0.046760 0.006211 -0.004792 0.000633 0.001686 -0.000237 12 C -0.043437 0.000633 -0.001587 0.004862 -0.000072 0.000059 13 C -0.001168 0.001686 0.000086 -0.000072 0.000000 0.000001 14 H -0.002130 -0.000237 0.003887 0.000059 0.000001 0.000004 15 H -0.000107 -0.000053 0.000008 0.000002 0.000000 0.000000 16 H 0.000190 0.000071 0.000016 -0.000004 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.004761 -0.011380 0.303386 -0.041850 -0.046760 -0.043437 2 H -0.000208 0.000182 -0.046760 -0.004792 0.006211 0.000633 3 H 0.000114 0.006154 -0.041850 0.005278 -0.004792 -0.001587 4 C -0.026330 -0.040187 -0.043437 -0.001587 0.000633 0.004862 5 C 0.365960 0.374875 -0.001168 0.000086 0.001686 -0.000072 6 H -0.007371 0.005557 -0.002130 0.003887 -0.000237 0.000059 7 H 0.581265 -0.041582 -0.000107 0.000008 -0.000053 0.000002 8 H -0.041582 0.585077 0.000190 0.000016 0.000071 -0.000004 9 C -0.000107 0.000190 5.139047 0.374517 0.366607 0.346894 10 H 0.000008 0.000016 0.374517 0.608855 -0.036553 -0.044680 11 H -0.000053 0.000071 0.366607 -0.036553 0.606951 -0.036515 12 C 0.000002 -0.000004 0.346894 -0.044680 -0.036515 4.860396 13 C 0.000000 0.000000 -0.038246 -0.005180 0.000862 0.648078 14 H 0.000000 -0.000001 -0.053847 0.005021 -0.002145 0.370665 15 H 0.000000 0.000000 0.004761 0.000114 -0.000208 -0.026330 16 H 0.000000 0.000000 -0.011380 0.006154 0.000182 -0.040187 13 14 15 16 1 C -0.001168 -0.002130 -0.000107 0.000190 2 H 0.001686 -0.000237 -0.000053 0.000071 3 H 0.000086 0.003887 0.000008 0.000016 4 C -0.000072 0.000059 0.000002 -0.000004 5 C 0.000000 0.000001 0.000000 0.000000 6 H 0.000001 0.000004 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000001 0.000000 0.000000 9 C -0.038246 -0.053847 0.004761 -0.011380 10 H -0.005180 0.005021 0.000114 0.006154 11 H 0.000862 -0.002145 -0.000208 0.000182 12 C 0.648078 0.370665 -0.026330 -0.040187 13 C 4.999670 -0.045452 0.365960 0.374875 14 H -0.045452 0.608975 -0.007371 0.005557 15 H 0.365960 -0.007371 0.581265 -0.041582 16 H 0.374875 0.005557 -0.041582 0.585077 Mulliken charges: 1 1 C -0.296476 2 H 0.144060 3 H 0.130705 4 C -0.038775 5 C -0.301100 6 H 0.117013 7 H 0.123542 8 H 0.121031 9 C -0.296476 10 H 0.130705 11 H 0.144060 12 C -0.038775 13 C -0.301100 14 H 0.117013 15 H 0.123542 16 H 0.121031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021710 4 C 0.078238 5 C -0.056528 9 C -0.021710 12 C 0.078238 13 C -0.056528 Electronic spatial extent (au): = 931.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5761 YY= -35.9983 ZZ= -40.7618 XY= -0.1822 XZ= 1.1423 YZ= 0.4125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1307 YY= 2.4471 ZZ= -2.3164 XY= -0.1822 XZ= 1.1423 YZ= 0.4125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.3564 YYYY= -100.9558 ZZZZ= -84.3063 XXXY= -7.5377 XXXZ= 27.8753 YYYX= 1.1504 YYYZ= 1.0058 ZZZX= -0.2684 ZZZY= 0.8179 XXYY= -188.7527 XXZZ= -218.0542 YYZZ= -33.5383 XXYZ= 0.3712 YYXZ= 0.4861 ZZXY= -0.0240 N-N= 2.109988440760D+02 E-N=-9.647374110025D+02 KE= 2.331489418892D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G|C6H10|ALN09|27-Nov-20 13|0||# opt b3lyp/6-31g geom=connectivity||react_antidftopt||0,1|C,-0. 609716302,1.0278083451,1.3515857769|H,-0.9950564327,-0.0021585772,1.31 67185247|H,-1.0345179465,1.4940599541,2.2509898789|C,0.8945870689,1.01 03436934,1.4465793122|C,1.6111538393,1.5496664534,2.4397862303|H,1.413 0422418,0.5212408423,0.6197013256|H,2.6964178203,1.512214564,2.4527551 353|H,1.1361923496,2.0472386204,3.2824917418|C,-1.1210463581,1.7773053 212,0.0888731275|H,-0.6962447111,1.3110537135,-0.8105309741|H,-0.73570 62279,2.8072722438,0.1237403808|C,-2.6253497289,1.7947699695,-0.006120 4095|C,-3.3419164969,1.2554472149,-0.9993273321|H,-3.1438049033,2.2838 728386,0.8207575656|H,-4.4271804772,1.2928991217,-1.0122962496|H,-2.86 69550052,0.7578750512,-1.8420328445||Version=EM64W-G09RevD.01|State=1- A|HF=-234.5597042|RMSD=1.823e-009|RMSF=1.350e-005|Dipole=0.,0.,0.|Quad rupole=0.6347057,-0.9347229,0.3000172,-0.2342969,-0.663963,1.6725274|P G=C01 [X(C6H10)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 12:39:35 2013.